REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3cus_1_Q DATA FIRST_RESID 6 DATA SEQUENCE PTPQSTFTGP IVVDPITRIE GHLRIMVEVE NGKVKDAWSS SQLFRGLEII DATA SEQUENCE LKGRDPRDAQ HFTQRACGIC TYVHALASSR CVDDAVKVSI PANARMMRNL DATA SEQUENCE VMASQYLHDH LVHFYHFHAL DWVDVTAALK ADPNKAAKLA ASIAPARPGN DATA SEQUENCE SAKALKAVQD KLKAFVESGQ LGIFTNAYFL GGHKAYYLPP EVDLIATAHY DATA SEQUENCE LEALHMQVKA ASAMAILGGK NPHTQFTVVG GCSNYQGLTK DPLANYLALS DATA SEQUENCE KEVcQFVNEC YIPDLLAVAG FYKDWGGIGG TSNYLAFGEF ATDDSSPEKH DATA SEQUENCE LATSQFPSGV ITGRDLGKVD NVDLGAIYED VKYSWYAPGG DGKHPYDGVT DATA SEQUENCE DPKYTKLDDK DHYSWMKAPR YKGKAMEVGP LARTFIAYAK GQPDFKKVVD DATA SEQUENCE MVLGKLSVPA TALHSTLGRT AARGIETAIV cANMEKWIKE MADSGAKDNT DATA SEQUENCE LCAKWEMPEE SKGVGLADAP RGALSHWIRI KGKKIDNFQL VVPSTWNLGP DATA SEQUENCE RGAQGDKSPV EEALIGTPIA DPKRPVEILR TVHAFDPXIA CGVH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 177.317 177.300 0.029 0.000 1.155 6 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 6 P CB 0.000 31.701 31.700 0.002 0.000 0.726 7 T N 3.404 118.008 114.554 0.084 0.000 2.817 7 T HA 0.340 4.668 4.350 -0.038 0.000 0.295 7 T C -2.103 172.699 174.700 0.170 0.000 0.958 7 T CA -0.475 61.737 62.100 0.186 0.000 1.157 7 T CB -0.291 68.664 68.868 0.144 0.000 0.898 7 T HN 0.212 nan 8.240 nan 0.000 0.536 8 P HA 0.199 nan 4.420 nan 0.000 0.268 8 P C -0.502 176.899 177.300 0.169 0.000 1.205 8 P CA -0.290 62.926 63.100 0.194 0.000 0.771 8 P CB 0.472 32.327 31.700 0.258 0.000 0.858 9 Q N 1.343 121.215 119.800 0.120 0.000 2.378 9 Q HA 0.383 4.700 4.340 -0.038 0.000 0.262 9 Q C -0.841 175.212 176.000 0.089 0.000 0.978 9 Q CA -0.573 55.293 55.803 0.106 0.000 0.918 9 Q CB 1.546 30.336 28.738 0.087 0.000 1.415 9 Q HN 0.544 nan 8.270 nan 0.000 0.409 10 S N 1.486 117.244 115.700 0.097 0.000 2.625 10 S HA 0.284 4.731 4.470 -0.038 0.000 0.262 10 S C 0.882 175.547 174.600 0.109 0.000 1.223 10 S CA 0.430 58.689 58.200 0.099 0.000 0.993 10 S CB 0.839 64.107 63.200 0.114 0.000 1.051 10 S HN 0.810 nan 8.310 nan 0.000 0.562 11 T N -2.361 112.261 114.554 0.113 0.000 3.145 11 T HA 0.262 4.589 4.350 -0.038 0.000 0.255 11 T C 0.006 174.770 174.700 0.108 0.000 1.039 11 T CA -0.532 61.620 62.100 0.088 0.000 0.928 11 T CB -0.840 68.061 68.868 0.056 0.000 1.029 11 T HN 0.464 nan 8.240 nan 0.000 0.554 12 F N 3.485 123.445 119.950 0.018 0.000 2.602 12 F HA 0.356 4.860 4.527 -0.038 0.000 0.385 12 F C -0.069 175.743 175.800 0.019 0.000 1.063 12 F CA 0.356 58.366 58.000 0.017 0.000 1.233 12 F CB 0.357 39.368 39.000 0.019 0.000 1.067 12 F HN 0.014 nan 8.300 nan 0.000 0.564 13 T N 5.159 119.226 114.554 -0.811 0.000 2.809 13 T HA 0.730 5.057 4.350 -0.038 0.000 0.284 13 T C -0.062 174.046 174.700 -0.987 0.000 0.992 13 T CA -0.134 61.574 62.100 -0.654 0.000 0.957 13 T CB 1.002 69.688 68.868 -0.304 0.000 0.942 13 T HN 1.103 nan 8.240 nan 0.000 0.439 14 G N 4.111 112.517 108.800 -0.657 0.000 2.356 14 G HA2 0.385 4.323 3.960 -0.038 0.000 0.288 14 G HA3 0.385 4.323 3.960 -0.038 0.000 0.288 14 G C -3.440 171.504 174.900 0.073 0.000 1.302 14 G CA -0.941 43.967 45.100 -0.320 0.000 0.887 14 G HN 0.504 nan 8.290 nan 0.000 0.521 15 P HA 0.658 nan 4.420 nan 0.000 0.281 15 P C -0.684 176.774 177.300 0.264 0.000 1.249 15 P CA -0.295 62.915 63.100 0.184 0.000 0.810 15 P CB 1.503 33.255 31.700 0.087 0.000 1.008 16 I N 1.334 122.020 120.570 0.193 0.000 2.534 16 I HA 0.307 4.455 4.170 -0.038 0.000 0.288 16 I C -0.526 175.651 176.117 0.100 0.000 1.077 16 I CA -1.105 60.269 61.300 0.124 0.000 1.051 16 I CB 2.498 40.547 38.000 0.082 0.000 1.234 16 I HN -0.024 nan 8.210 nan 0.000 0.425 17 V N 6.701 126.661 119.914 0.077 0.000 2.459 17 V HA 0.475 4.572 4.120 -0.038 0.000 0.295 17 V C -0.298 175.846 176.094 0.082 0.000 1.029 17 V CA -0.691 61.655 62.300 0.077 0.000 0.874 17 V CB 2.225 34.084 31.823 0.061 0.000 0.985 17 V HN 0.406 nan 8.190 nan 0.000 0.438 18 V N 3.590 123.561 119.914 0.094 0.000 2.376 18 V HA 0.626 4.723 4.120 -0.038 0.000 0.287 18 V C -0.926 175.228 176.094 0.099 0.000 1.015 18 V CA -0.305 62.056 62.300 0.101 0.000 0.834 18 V CB 1.557 33.444 31.823 0.108 0.000 1.001 18 V HN 0.944 nan 8.190 nan 0.000 0.428 19 D N 5.332 125.790 120.400 0.097 0.000 2.591 19 D HA 0.456 5.073 4.640 -0.038 0.000 0.222 19 D C -2.525 173.830 176.300 0.091 0.000 1.360 19 D CA -0.634 53.429 54.000 0.104 0.000 0.967 19 D CB 2.602 43.470 40.800 0.113 0.000 1.456 19 D HN 0.434 nan 8.370 nan 0.000 0.588 20 P HA 0.426 nan 4.420 nan 0.000 0.281 20 P C -0.130 177.215 177.300 0.075 0.000 1.249 20 P CA -0.665 62.495 63.100 0.101 0.000 0.810 20 P CB 1.054 32.817 31.700 0.104 0.000 1.008 21 I N 2.668 123.283 120.570 0.075 0.000 2.436 21 I HA 0.046 4.193 4.170 -0.038 0.000 0.289 21 I C 1.375 177.521 176.117 0.049 0.000 1.083 21 I CA 0.317 61.645 61.300 0.046 0.000 1.372 21 I CB 0.072 38.091 38.000 0.030 0.000 1.408 21 I HN 0.521 nan 8.210 nan 0.000 0.516 22 T N 3.506 118.094 114.554 0.057 0.000 2.862 22 T HA 0.456 4.784 4.350 -0.038 0.000 0.276 22 T C 0.718 175.472 174.700 0.091 0.000 0.974 22 T CA -0.804 61.317 62.100 0.035 0.000 0.966 22 T CB 0.926 69.794 68.868 -0.001 0.000 1.072 22 T HN 0.607 nan 8.240 nan 0.000 0.538 23 R N -0.057 120.393 120.500 -0.084 0.000 3.416 23 R HA -0.140 4.177 4.340 -0.038 0.000 0.263 23 R C -0.074 175.948 176.300 -0.462 0.000 1.053 23 R CA 0.845 56.757 56.100 -0.312 0.000 0.705 23 R CB -2.153 28.021 30.300 -0.210 0.000 1.124 23 R HN 0.787 nan 8.270 nan 0.000 0.444 24 I N -4.791 115.547 120.570 -0.386 0.000 3.264 24 I HA 0.530 4.677 4.170 -0.038 0.000 0.315 24 I C -0.131 175.781 176.117 -0.341 0.000 1.154 24 I CA -1.247 59.882 61.300 -0.286 0.000 0.962 24 I CB 1.840 39.844 38.000 0.006 0.000 1.265 24 I HN -0.233 nan 8.210 nan 0.000 0.463 25 E N 1.804 121.914 120.200 -0.149 0.000 2.259 25 E HA 0.534 4.861 4.350 -0.038 0.000 0.281 25 E C 0.182 176.729 176.600 -0.088 0.000 1.037 25 E CA 1.154 57.507 56.400 -0.079 0.000 0.854 25 E CB 0.787 30.516 29.700 0.048 0.000 1.051 25 E HN 0.996 nan 8.360 nan 0.000 0.409 26 G N 4.629 113.302 108.800 -0.213 0.000 2.545 26 G HA2 -0.180 3.757 3.960 -0.038 0.000 0.216 26 G HA3 -0.180 3.757 3.960 -0.038 0.000 0.216 26 G C -0.897 173.708 174.900 -0.491 0.000 1.314 26 G CA -0.483 44.401 45.100 -0.360 0.000 0.906 26 G HN 0.684 nan 8.290 nan 0.000 0.563 27 H N -0.276 118.854 119.070 0.101 0.000 2.786 27 H HA 0.577 5.106 4.556 -0.045 0.000 0.284 27 H C -0.660 174.761 175.328 0.155 0.000 1.104 27 H CA -0.365 55.753 56.048 0.116 0.000 1.339 27 H CB 1.146 30.977 29.762 0.116 0.000 1.427 27 H HN 0.510 nan 8.280 nan 0.000 0.497 28 L N 2.928 124.274 121.223 0.204 0.000 2.362 28 L HA 0.434 4.751 4.340 -0.038 0.000 0.275 28 L C -0.251 176.725 176.870 0.176 0.000 0.998 28 L CA -0.572 54.380 54.840 0.187 0.000 0.820 28 L CB 1.734 43.872 42.059 0.132 0.000 1.270 28 L HN 0.446 nan 8.230 nan 0.000 0.415 29 R N 5.593 126.212 120.500 0.198 0.000 2.387 29 R HA 0.618 4.935 4.340 -0.038 0.000 0.314 29 R C -1.526 174.872 176.300 0.163 0.000 0.958 29 R CA -0.700 55.505 56.100 0.175 0.000 0.846 29 R CB 1.059 31.480 30.300 0.201 0.000 1.147 29 R HN 0.595 nan 8.270 nan 0.000 0.447 30 I N 5.650 126.300 120.570 0.134 0.000 2.378 30 I HA 0.325 4.473 4.170 -0.038 0.000 0.291 30 I C -0.570 175.628 176.117 0.135 0.000 0.992 30 I CA -0.928 60.453 61.300 0.134 0.000 1.154 30 I CB 1.699 39.760 38.000 0.103 0.000 1.315 30 I HN 0.697 nan 8.210 nan 0.000 0.448 31 M N 7.442 127.145 119.600 0.171 0.000 2.383 31 M HA 0.625 5.082 4.480 -0.038 0.000 0.325 31 M C -0.349 176.140 176.300 0.316 0.000 1.092 31 M CA -0.747 54.654 55.300 0.168 0.000 0.961 31 M CB 2.159 34.777 32.600 0.029 0.000 1.672 31 M HN 0.343 nan 8.290 nan 0.000 0.438 32 V N -1.446 118.623 119.914 0.260 0.000 3.007 32 V HA 0.755 4.853 4.120 -0.038 0.000 0.311 32 V C -0.923 175.340 176.094 0.281 0.000 1.120 32 V CA -0.738 61.735 62.300 0.288 0.000 0.980 32 V CB 2.286 34.214 31.823 0.174 0.000 1.033 32 V HN 0.732 nan 8.190 nan 0.000 0.429 33 E N 1.745 122.121 120.200 0.293 0.000 2.175 33 E HA 0.684 5.011 4.350 -0.038 0.000 0.278 33 E C -1.067 175.619 176.600 0.143 0.000 0.969 33 E CA -0.402 56.120 56.400 0.203 0.000 0.796 33 E CB 2.134 31.956 29.700 0.203 0.000 1.104 33 E HN 0.678 nan 8.360 nan 0.000 0.395 34 V N 2.343 122.338 119.914 0.135 0.000 2.604 34 V HA 0.381 4.478 4.120 -0.038 0.000 0.305 34 V C -0.104 176.007 176.094 0.028 0.000 1.043 34 V CA -0.751 61.630 62.300 0.135 0.000 0.888 34 V CB 1.996 34.010 31.823 0.319 0.000 0.995 34 V HN 0.603 nan 8.190 nan 0.000 0.429 35 E N 3.673 123.889 120.200 0.027 0.000 2.263 35 E HA 0.369 4.697 4.350 -0.038 0.000 0.268 35 E C -0.407 176.197 176.600 0.007 0.000 0.884 35 E CA -0.589 55.800 56.400 -0.018 0.000 0.766 35 E CB 0.965 30.655 29.700 -0.016 0.000 1.196 35 E HN 0.715 nan 8.360 nan 0.000 0.416 36 N N 3.220 121.916 118.700 -0.007 0.000 2.721 36 N HA -0.237 4.480 4.740 -0.038 0.000 0.249 36 N C 0.580 176.127 175.510 0.061 0.000 1.072 36 N CA 1.438 54.501 53.050 0.021 0.000 0.710 36 N CB -1.403 37.091 38.487 0.012 0.000 0.993 36 N HN 0.996 nan 8.380 nan 0.000 0.547 37 G N -1.319 107.547 108.800 0.111 0.000 2.162 37 G HA2 -0.342 3.595 3.960 -0.038 0.000 0.260 37 G HA3 -0.342 3.595 3.960 -0.038 0.000 0.260 37 G C -0.086 174.883 174.900 0.114 0.000 0.976 37 G CA 0.879 46.067 45.100 0.145 0.000 0.655 37 G HN 0.507 nan 8.290 nan 0.000 0.533 38 K N 0.188 120.642 120.400 0.089 0.000 2.324 38 K HA 0.553 4.850 4.320 -0.038 0.000 0.253 38 K C 0.179 176.820 176.600 0.068 0.000 0.932 38 K CA -0.932 55.394 56.287 0.064 0.000 0.799 38 K CB 2.882 35.402 32.500 0.032 0.000 1.154 38 K HN 0.014 nan 8.250 nan 0.000 0.425 39 V N 4.135 124.088 119.914 0.066 0.000 2.493 39 V HA -0.083 4.015 4.120 -0.038 0.000 0.292 39 V C 1.166 177.275 176.094 0.025 0.000 1.016 39 V CA 0.580 62.917 62.300 0.062 0.000 1.097 39 V CB 0.236 32.096 31.823 0.062 0.000 0.947 39 V HN 0.808 nan 8.190 nan 0.000 0.479 40 K N 2.278 122.690 120.400 0.021 0.000 2.367 40 K HA 0.349 4.646 4.320 -0.038 0.000 0.195 40 K C 0.175 176.739 176.600 -0.060 0.000 1.060 40 K CA 0.006 56.286 56.287 -0.012 0.000 1.022 40 K CB 0.700 33.199 32.500 -0.001 0.000 0.894 40 K HN 0.534 nan 8.250 nan 0.000 0.540 41 D N -0.514 119.845 120.400 -0.069 0.000 2.602 41 D HA 0.659 5.276 4.640 -0.038 0.000 0.236 41 D C -1.750 174.373 176.300 -0.295 0.000 1.209 41 D CA -0.505 53.340 54.000 -0.259 0.000 0.831 41 D CB 2.453 43.070 40.800 -0.304 0.000 1.478 41 D HN 0.179 nan 8.370 nan 0.000 0.438 42 A N 1.220 123.648 122.820 -0.654 0.000 2.572 42 A HA 0.735 5.032 4.320 -0.038 0.000 0.295 42 A C -1.766 175.404 177.584 -0.690 0.000 1.072 42 A CA -0.795 51.013 52.037 -0.383 0.000 0.691 42 A CB 1.687 20.588 19.000 -0.165 0.000 1.291 42 A HN 0.384 nan 8.150 nan 0.000 0.404 43 W N 0.844 122.055 121.300 -0.148 0.000 2.957 43 W HA 0.533 5.168 4.660 -0.041 0.000 0.336 43 W C -0.180 176.322 176.519 -0.028 0.000 1.087 43 W CA -0.517 56.692 57.345 -0.228 0.000 1.235 43 W CB 2.410 31.538 29.460 -0.553 0.000 1.399 43 W HN 0.737 nan 8.180 nan 0.000 0.480 44 S N 2.209 118.099 115.700 0.316 0.000 2.448 44 S HA 0.355 4.803 4.470 -0.038 0.000 0.320 44 S C -0.590 174.212 174.600 0.337 0.000 1.071 44 S CA -0.118 58.228 58.200 0.245 0.000 1.113 44 S CB 0.953 64.221 63.200 0.114 0.000 0.972 44 S HN 0.334 nan 8.310 nan 0.000 0.465 45 S N 4.428 120.307 115.700 0.298 0.000 2.601 45 S HA 0.478 4.925 4.470 -0.038 0.000 0.312 45 S C -0.411 174.367 174.600 0.298 0.000 1.107 45 S CA -0.573 57.811 58.200 0.306 0.000 1.129 45 S CB 0.355 63.751 63.200 0.326 0.000 0.982 45 S HN 0.676 nan 8.310 nan 0.000 0.469 46 S N 4.233 120.111 115.700 0.297 0.000 2.528 46 S HA 0.248 4.695 4.470 -0.038 0.000 0.277 46 S C 0.770 175.738 174.600 0.614 0.000 1.297 46 S CA -0.571 57.863 58.200 0.390 0.000 1.052 46 S CB 1.075 64.489 63.200 0.357 0.000 0.917 46 S HN 0.739 nan 8.310 nan 0.000 0.492 47 Q N 1.036 121.168 119.800 0.552 0.000 2.247 47 Q HA 0.306 4.623 4.340 -0.038 0.000 0.211 47 Q C -0.635 175.643 176.000 0.464 0.000 0.861 47 Q CA -0.002 56.139 55.803 0.564 0.000 0.949 47 Q CB 0.390 29.350 28.738 0.371 0.000 1.115 47 Q HN 0.558 nan 8.270 nan 0.000 0.507 48 L N -0.306 121.154 121.223 0.396 0.000 2.422 48 L HA 0.607 4.924 4.340 -0.038 0.000 0.264 48 L C -1.736 175.033 176.870 -0.168 0.000 0.984 48 L CA -0.909 53.965 54.840 0.056 0.000 0.819 48 L CB 1.911 44.030 42.059 0.100 0.000 1.330 48 L HN -0.104 nan 8.230 nan 0.000 0.410 49 F N 3.994 123.491 119.950 -0.755 0.000 2.520 49 F HA 0.629 5.243 4.527 0.146 0.000 0.322 49 F C 0.513 176.053 175.800 -0.434 0.000 1.103 49 F CA -0.279 57.258 58.000 -0.772 0.000 0.926 49 F CB 1.914 39.924 39.000 -1.650 0.000 1.154 49 F HN 0.624 nan 8.300 nan 0.000 0.453 50 R N 2.341 122.238 120.500 -1.004 0.000 2.350 50 R HA 0.311 4.628 4.340 -0.038 0.000 0.199 50 R C 0.580 176.416 176.300 -0.774 0.000 0.876 50 R CA 0.295 56.013 56.100 -0.638 0.000 1.062 50 R CB 0.673 30.770 30.300 -0.337 0.000 1.263 50 R HN 0.943 nan 8.270 nan 0.000 0.641 51 G N 1.849 109.886 108.800 -1.271 0.000 2.204 51 G HA2 -0.218 3.720 3.960 -0.038 0.000 0.244 51 G HA3 -0.218 3.720 3.960 -0.038 0.000 0.244 51 G C 0.590 175.377 174.900 -0.188 0.000 1.062 51 G CA 0.058 44.780 45.100 -0.629 0.000 0.798 51 G HN 0.138 nan 8.290 nan 0.000 0.496 52 L N -0.701 120.419 121.223 -0.171 0.000 2.043 52 L HA -0.150 4.167 4.340 -0.038 0.000 0.212 52 L C 2.789 179.621 176.870 -0.063 0.000 1.075 52 L CA 2.317 57.110 54.840 -0.078 0.000 0.752 52 L CB -0.473 41.553 42.059 -0.055 0.000 0.891 52 L HN 0.505 nan 8.230 nan 0.000 0.432 53 E N 0.394 120.611 120.200 0.030 0.000 2.085 53 E HA -0.218 4.110 4.350 -0.038 0.000 0.194 53 E C 2.240 178.871 176.600 0.052 0.000 0.994 53 E CA 1.295 57.743 56.400 0.081 0.000 0.801 53 E CB -0.147 29.660 29.700 0.177 0.000 0.743 53 E HN 0.496 nan 8.360 nan 0.000 0.453 54 I N 0.747 121.360 120.570 0.072 0.000 2.179 54 I HA -0.265 3.882 4.170 -0.038 0.000 0.242 54 I C 2.342 178.452 176.117 -0.012 0.000 1.088 54 I CA 1.025 62.364 61.300 0.066 0.000 1.357 54 I CB -0.254 37.824 38.000 0.131 0.000 1.051 54 I HN 0.088 nan 8.210 nan 0.000 0.409 55 I N 0.604 121.140 120.570 -0.057 0.000 2.208 55 I HA -0.315 3.833 4.170 -0.038 0.000 0.245 55 I C 2.409 178.356 176.117 -0.284 0.000 1.097 55 I CA 1.553 62.772 61.300 -0.134 0.000 1.363 55 I CB -0.253 37.683 38.000 -0.106 0.000 1.051 55 I HN 0.213 nan 8.210 nan 0.000 0.413 56 L N 0.401 121.429 121.223 -0.324 0.000 2.275 56 L HA -0.147 4.170 4.340 -0.038 0.000 0.215 56 L C 1.399 178.145 176.870 -0.206 0.000 1.119 56 L CA 0.522 55.121 54.840 -0.401 0.000 0.790 56 L CB -0.446 41.374 42.059 -0.397 0.000 0.919 56 L HN 0.153 nan 8.230 nan 0.000 0.443 57 K N 0.524 120.866 120.400 -0.097 0.000 2.472 57 K HA 0.067 4.364 4.320 -0.038 0.000 0.280 57 K C 1.083 177.659 176.600 -0.040 0.000 1.028 57 K CA 0.858 57.128 56.287 -0.029 0.000 1.045 57 K CB 0.220 32.723 32.500 0.005 0.000 0.902 57 K HN 0.240 nan 8.250 nan 0.000 0.478 58 G N 3.346 112.138 108.800 -0.013 0.000 2.179 58 G HA2 -0.293 3.644 3.960 -0.038 0.000 0.260 58 G HA3 -0.293 3.644 3.960 -0.038 0.000 0.260 58 G C 0.081 174.970 174.900 -0.017 0.000 0.977 58 G CA 0.272 45.368 45.100 -0.007 0.000 0.641 58 G HN 0.647 nan 8.290 nan 0.000 0.533 59 R N 0.196 120.665 120.500 -0.052 0.000 2.541 59 R HA 0.430 4.747 4.340 -0.038 0.000 0.263 59 R C -0.265 176.034 176.300 -0.002 0.000 1.112 59 R CA -0.642 55.425 56.100 -0.055 0.000 1.170 59 R CB 0.382 30.580 30.300 -0.171 0.000 1.167 59 R HN 0.164 nan 8.270 nan 0.000 0.582 60 D N 1.292 121.711 120.400 0.032 0.000 2.434 60 D HA 0.019 4.636 4.640 -0.038 0.000 0.252 60 D C -1.646 174.698 176.300 0.073 0.000 1.185 60 D CA -1.817 52.227 54.000 0.074 0.000 0.886 60 D CB 1.194 42.055 40.800 0.102 0.000 1.148 60 D HN 0.129 nan 8.370 nan 0.000 0.483 61 P HA -0.121 nan 4.420 nan 0.000 0.218 61 P C 1.079 178.423 177.300 0.074 0.000 1.146 61 P CA 1.139 64.298 63.100 0.099 0.000 0.813 61 P CB 0.221 31.993 31.700 0.121 0.000 0.778 62 R N -0.767 119.798 120.500 0.107 0.000 2.148 62 R HA -0.091 4.226 4.340 -0.038 0.000 0.227 62 R C 1.313 177.683 176.300 0.116 0.000 1.103 62 R CA 1.155 57.317 56.100 0.103 0.000 0.983 62 R CB -0.578 29.840 30.300 0.197 0.000 0.874 62 R HN 0.229 nan 8.270 nan 0.000 0.451 63 D N 0.395 120.887 120.400 0.154 0.000 2.317 63 D HA 0.013 4.631 4.640 -0.038 0.000 0.211 63 D C 1.658 178.087 176.300 0.215 0.000 0.966 63 D CA 0.730 54.891 54.000 0.268 0.000 0.876 63 D CB -0.002 40.982 40.800 0.308 0.000 0.927 63 D HN 0.183 nan 8.370 nan 0.000 0.519 64 A N 1.527 124.349 122.820 0.003 0.000 1.873 64 A HA -0.316 3.981 4.320 -0.038 0.000 0.218 64 A C 2.166 179.662 177.584 -0.146 0.000 1.193 64 A CA 2.308 54.225 52.037 -0.201 0.000 0.629 64 A CB -0.903 17.870 19.000 -0.378 0.000 0.826 64 A HN 0.408 nan 8.150 nan 0.000 0.447 65 Q N -1.242 118.450 119.800 -0.180 0.000 2.152 65 Q HA -0.270 4.047 4.340 -0.038 0.000 0.206 65 Q C 1.815 177.663 176.000 -0.254 0.000 0.985 65 Q CA 1.957 57.614 55.803 -0.243 0.000 0.863 65 Q CB -0.762 27.753 28.738 -0.371 0.000 0.904 65 Q HN 0.788 nan 8.270 nan 0.000 0.422 66 H N -0.733 118.336 119.070 -0.001 0.000 2.395 66 H HA -0.015 4.517 4.556 -0.040 0.000 0.299 66 H C 1.703 176.933 175.328 -0.163 0.000 1.070 66 H CA 1.208 57.203 56.048 -0.088 0.000 1.356 66 H CB -0.251 29.441 29.762 -0.117 0.000 1.401 66 H HN 0.313 nan 8.280 nan 0.000 0.524 67 F N 1.349 121.263 119.950 -0.059 0.000 2.128 67 F HA -0.166 4.323 4.527 -0.064 0.000 0.295 67 F C 2.932 178.635 175.800 -0.161 0.000 1.100 67 F CA 1.731 59.660 58.000 -0.118 0.000 1.260 67 F CB -0.617 38.289 39.000 -0.156 0.000 1.009 67 F HN 0.185 nan 8.300 nan 0.000 0.476 68 T N -2.212 112.356 114.554 0.024 0.000 2.915 68 T HA -0.218 4.110 4.350 -0.038 0.000 0.269 68 T C 1.826 176.510 174.700 -0.026 0.000 1.071 68 T CA 1.215 63.288 62.100 -0.045 0.000 1.132 68 T CB -0.565 68.321 68.868 0.030 0.000 0.878 68 T HN 0.365 nan 8.240 nan 0.000 0.479 69 Q N 0.621 120.410 119.800 -0.018 0.000 2.181 69 Q HA -0.089 4.228 4.340 -0.038 0.000 0.205 69 Q C 1.921 177.843 176.000 -0.131 0.000 0.980 69 Q CA 1.139 56.929 55.803 -0.021 0.000 0.862 69 Q CB -0.055 28.631 28.738 -0.087 0.000 0.905 69 Q HN 0.333 nan 8.270 nan 0.000 0.429 70 R N -0.283 120.090 120.500 -0.212 0.000 2.328 70 R HA 0.100 4.418 4.340 -0.038 0.000 0.200 70 R C 1.538 177.809 176.300 -0.047 0.000 0.983 70 R CA 0.653 56.661 56.100 -0.152 0.000 1.062 70 R CB -0.431 29.779 30.300 -0.150 0.000 0.956 70 R HN 0.328 nan 8.270 nan 0.000 0.479 71 A N -0.708 122.033 122.820 -0.132 0.000 1.940 71 A HA -0.113 4.184 4.320 -0.038 0.000 0.219 71 A C 0.812 178.399 177.584 0.005 0.000 1.176 71 A CA 1.178 53.106 52.037 -0.181 0.000 0.631 71 A CB -0.032 18.552 19.000 -0.695 0.000 0.814 71 A HN 0.398 nan 8.150 nan 0.000 0.446 72 C N -3.064 116.319 119.300 0.139 0.000 2.931 72 C HA 0.583 5.020 4.460 -0.038 0.000 0.370 72 C C 1.258 176.459 174.990 0.351 0.000 1.071 72 C CA -0.262 58.906 59.018 0.249 0.000 1.266 72 C CB 0.968 28.893 27.740 0.308 0.000 1.691 72 C HN 0.521 nan 8.230 nan 0.000 0.511 73 G N 3.394 112.350 108.800 0.260 0.000 3.088 73 G HA2 0.166 4.103 3.960 -0.038 0.000 0.217 73 G HA3 0.166 4.103 3.960 -0.038 0.000 0.217 73 G C 0.999 175.964 174.900 0.109 0.000 1.159 73 G CA 0.350 45.523 45.100 0.122 0.000 0.760 73 G HN 0.743 nan 8.290 nan 0.000 0.550 74 I N 1.035 121.716 120.570 0.184 0.000 2.364 74 I HA -0.035 4.113 4.170 -0.038 0.000 0.241 74 I C 1.934 178.189 176.117 0.230 0.000 1.082 74 I CA 0.648 62.083 61.300 0.224 0.000 1.401 74 I CB -0.429 37.736 38.000 0.274 0.000 1.126 74 I HN 0.257 nan 8.210 nan 0.000 0.429 75 C N 1.441 120.880 119.300 0.232 0.000 3.093 75 C HA 0.269 4.707 4.460 -0.038 0.000 0.515 75 C C 1.273 176.414 174.990 0.251 0.000 1.253 75 C CA -0.925 58.219 59.018 0.211 0.000 1.476 75 C CB -2.365 25.473 27.740 0.163 0.000 1.873 75 C HN 0.322 nan 8.230 nan 0.000 0.632 76 T N -0.359 114.353 114.554 0.264 0.000 2.791 76 T HA 0.151 4.478 4.350 -0.038 0.000 0.323 76 T C 0.557 175.479 174.700 0.369 0.000 1.082 76 T CA 1.721 64.023 62.100 0.336 0.000 1.084 76 T CB 0.111 69.118 68.868 0.232 0.000 0.992 76 T HN 1.380 nan 8.240 nan 0.000 0.547 77 Y N 1.148 121.584 120.300 0.225 0.000 2.760 77 Y HA -0.390 4.140 4.550 -0.033 0.000 0.484 77 Y C 1.677 177.634 175.900 0.096 0.000 1.172 77 Y CA 3.494 61.695 58.100 0.168 0.000 2.808 77 Y CB -2.138 36.427 38.460 0.175 0.000 0.948 77 Y HN 0.532 nan 8.280 nan 0.000 0.551 78 V N -0.688 119.127 119.914 -0.165 0.000 2.392 78 V HA -0.267 3.831 4.120 -0.038 0.000 0.249 78 V C 2.238 178.054 176.094 -0.463 0.000 1.059 78 V CA 2.644 64.691 62.300 -0.422 0.000 1.051 78 V CB -0.967 30.706 31.823 -0.250 0.000 0.658 78 V HN 0.700 nan 8.190 nan 0.000 0.455 79 H N 0.834 119.818 119.070 -0.143 0.000 2.428 79 H HA 0.162 4.725 4.556 0.010 0.000 0.296 79 H C 2.546 177.772 175.328 -0.169 0.000 1.062 79 H CA 1.691 57.679 56.048 -0.100 0.000 1.350 79 H CB -0.262 29.575 29.762 0.125 0.000 1.403 79 H HN 0.606 nan 8.280 nan 0.000 0.533 80 A N 1.365 124.150 122.820 -0.059 0.000 1.902 80 A HA -0.137 4.161 4.320 -0.038 0.000 0.217 80 A C 2.490 179.909 177.584 -0.274 0.000 1.181 80 A CA 1.272 53.230 52.037 -0.133 0.000 0.623 80 A CB -0.707 18.264 19.000 -0.047 0.000 0.818 80 A HN 0.291 nan 8.150 nan 0.000 0.443 81 L N -0.286 120.649 121.223 -0.479 0.000 2.046 81 L HA -0.031 4.286 4.340 -0.038 0.000 0.208 81 L C 2.619 179.230 176.870 -0.432 0.000 1.077 81 L CA 2.248 56.781 54.840 -0.511 0.000 0.747 81 L CB -0.796 40.779 42.059 -0.806 0.000 0.896 81 L HN 0.322 nan 8.230 nan 0.000 0.432 82 A N -1.399 121.102 122.820 -0.531 0.000 1.873 82 A HA -0.170 4.127 4.320 -0.038 0.000 0.215 82 A C 2.392 179.687 177.584 -0.482 0.000 1.186 82 A CA 1.914 53.566 52.037 -0.642 0.000 0.616 82 A CB -1.032 17.348 19.000 -1.033 0.000 0.823 82 A HN 0.518 nan 8.150 nan 0.000 0.442 83 S N 0.241 115.765 115.700 -0.293 0.000 2.370 83 S HA -0.137 4.310 4.470 -0.038 0.000 0.226 83 S C 2.331 176.912 174.600 -0.032 0.000 1.033 83 S CA 1.579 59.877 58.200 0.163 0.000 1.011 83 S CB -0.326 63.033 63.200 0.266 0.000 0.852 83 S HN 0.661 nan 8.310 nan 0.000 0.457 84 S N 1.385 116.986 115.700 -0.164 0.000 2.356 84 S HA -0.069 4.378 4.470 -0.038 0.000 0.223 84 S C 1.912 176.385 174.600 -0.212 0.000 1.032 84 S CA 0.975 59.052 58.200 -0.206 0.000 1.005 84 S CB -0.254 62.799 63.200 -0.245 0.000 0.867 84 S HN 0.433 nan 8.310 nan 0.000 0.449 85 R N 0.180 120.539 120.500 -0.235 0.000 2.105 85 R HA -0.135 4.183 4.340 -0.038 0.000 0.239 85 R C 2.726 178.893 176.300 -0.222 0.000 1.135 85 R CA 1.457 57.413 56.100 -0.240 0.000 0.967 85 R CB -0.922 29.199 30.300 -0.298 0.000 0.861 85 R HN 0.524 nan 8.270 nan 0.000 0.442 86 C N 0.150 119.327 119.300 -0.204 0.000 2.436 86 C HA -0.061 4.376 4.460 -0.038 0.000 0.277 86 C C 2.578 177.497 174.990 -0.118 0.000 1.241 86 C CA 0.731 59.643 59.018 -0.177 0.000 1.721 86 C CB -0.697 26.965 27.740 -0.130 0.000 2.043 86 C HN 0.293 nan 8.230 nan 0.000 0.472 87 V N 1.451 121.309 119.914 -0.093 0.000 2.379 87 V HA -0.112 3.985 4.120 -0.038 0.000 0.245 87 V C 2.310 178.286 176.094 -0.196 0.000 1.044 87 V CA 2.349 64.581 62.300 -0.112 0.000 1.036 87 V CB -0.801 30.954 31.823 -0.114 0.000 0.664 87 V HN 0.503 nan 8.190 nan 0.000 0.453 88 D N 0.356 120.616 120.400 -0.233 0.000 2.133 88 D HA -0.243 4.374 4.640 -0.038 0.000 0.192 88 D C 1.923 178.139 176.300 -0.139 0.000 1.001 88 D CA 2.021 55.887 54.000 -0.223 0.000 0.844 88 D CB -0.382 40.298 40.800 -0.201 0.000 0.944 88 D HN 0.517 nan 8.370 nan 0.000 0.447 89 D N -0.006 120.320 120.400 -0.124 0.000 2.144 89 D HA -0.073 4.545 4.640 -0.038 0.000 0.199 89 D C 1.898 178.168 176.300 -0.049 0.000 0.984 89 D CA 1.578 55.528 54.000 -0.085 0.000 0.834 89 D CB -0.125 40.613 40.800 -0.104 0.000 0.955 89 D HN 0.120 nan 8.370 nan 0.000 0.465 90 A N 0.020 122.811 122.820 -0.048 0.000 1.930 90 A HA -0.076 4.221 4.320 -0.038 0.000 0.217 90 A C 2.309 179.896 177.584 0.005 0.000 1.175 90 A CA 1.851 53.879 52.037 -0.014 0.000 0.627 90 A CB -0.735 18.264 19.000 -0.001 0.000 0.815 90 A HN 0.376 nan 8.150 nan 0.000 0.443 91 V N -4.959 114.951 119.914 -0.007 0.000 3.649 91 V HA 0.190 4.288 4.120 -0.038 0.000 0.275 91 V C 0.273 176.405 176.094 0.063 0.000 1.281 91 V CA 0.483 62.822 62.300 0.065 0.000 1.143 91 V CB -0.603 31.289 31.823 0.115 0.000 0.892 91 V HN 0.389 nan 8.190 nan 0.000 0.441 92 K N -0.378 120.031 120.400 0.014 0.000 3.125 92 K HA -0.132 4.165 4.320 -0.038 0.000 0.268 92 K C -0.358 176.257 176.600 0.026 0.000 1.078 92 K CA 0.980 57.276 56.287 0.016 0.000 0.775 92 K CB -2.262 30.255 32.500 0.027 0.000 1.253 92 K HN 0.611 nan 8.250 nan 0.000 0.486 93 V N 0.534 120.451 119.914 0.004 0.000 2.435 93 V HA 0.423 4.521 4.120 -0.038 0.000 0.290 93 V C -0.079 176.004 176.094 -0.017 0.000 1.030 93 V CA -0.481 61.828 62.300 0.016 0.000 0.881 93 V CB 1.961 33.808 31.823 0.040 0.000 0.983 93 V HN 0.394 nan 8.190 nan 0.000 0.445 94 S N 6.962 122.662 115.700 0.001 0.000 2.452 94 S HA 0.497 4.944 4.470 -0.038 0.000 0.284 94 S C -0.071 174.524 174.600 -0.008 0.000 1.171 94 S CA -0.790 57.404 58.200 -0.010 0.000 1.064 94 S CB 0.241 63.442 63.200 0.002 0.000 0.967 94 S HN 0.749 nan 8.310 nan 0.000 0.484 95 I N 3.207 123.760 120.570 -0.028 0.000 2.836 95 I HA 0.465 4.613 4.170 -0.038 0.000 0.285 95 I C -2.395 173.718 176.117 -0.007 0.000 1.174 95 I CA -1.968 59.316 61.300 -0.026 0.000 1.405 95 I CB -0.146 37.822 38.000 -0.054 0.000 1.385 95 I HN 0.338 nan 8.210 nan 0.000 0.594 96 P HA 0.106 nan 4.420 nan 0.000 0.269 96 P C 0.411 177.714 177.300 0.006 0.000 1.215 96 P CA -0.116 62.992 63.100 0.014 0.000 0.780 96 P CB 0.946 32.662 31.700 0.026 0.000 0.898 97 A N 2.725 125.552 122.820 0.011 0.000 1.927 97 A HA -0.291 4.006 4.320 -0.038 0.000 0.220 97 A C 1.942 179.529 177.584 0.005 0.000 1.185 97 A CA 2.033 54.076 52.037 0.009 0.000 0.639 97 A CB -1.313 17.697 19.000 0.017 0.000 0.820 97 A HN 0.561 nan 8.150 nan 0.000 0.451 98 N N 0.158 118.864 118.700 0.010 0.000 2.205 98 N HA -0.118 4.599 4.740 -0.038 0.000 0.186 98 N C 1.827 177.332 175.510 -0.008 0.000 1.015 98 N CA 1.531 54.584 53.050 0.004 0.000 0.862 98 N CB -0.528 37.967 38.487 0.012 0.000 0.986 98 N HN 0.536 nan 8.380 nan 0.000 0.429 99 A N 1.266 124.079 122.820 -0.012 0.000 1.872 99 A HA -0.095 4.202 4.320 -0.038 0.000 0.214 99 A C 2.257 179.837 177.584 -0.007 0.000 1.187 99 A CA 1.111 53.138 52.037 -0.016 0.000 0.614 99 A CB -0.486 18.491 19.000 -0.037 0.000 0.826 99 A HN 0.232 nan 8.150 nan 0.000 0.442 100 R N -0.562 119.927 120.500 -0.017 0.000 2.094 100 R HA -0.209 4.108 4.340 -0.038 0.000 0.239 100 R C 2.173 178.454 176.300 -0.031 0.000 1.137 100 R CA 2.313 58.398 56.100 -0.024 0.000 0.943 100 R CB -0.412 29.872 30.300 -0.027 0.000 0.850 100 R HN 0.563 nan 8.270 nan 0.000 0.433 101 M N -0.089 119.492 119.600 -0.032 0.000 2.065 101 M HA -0.233 4.224 4.480 -0.038 0.000 0.259 101 M C 2.609 178.884 176.300 -0.042 0.000 1.069 101 M CA 2.028 57.299 55.300 -0.048 0.000 1.110 101 M CB -0.343 32.245 32.600 -0.020 0.000 1.328 101 M HN 0.313 nan 8.290 nan 0.000 0.405 102 M N -0.052 119.539 119.600 -0.014 0.000 2.117 102 M HA -0.210 4.247 4.480 -0.038 0.000 0.262 102 M C 2.224 178.573 176.300 0.082 0.000 1.065 102 M CA 1.813 57.108 55.300 -0.009 0.000 1.114 102 M CB -0.107 32.509 32.600 0.027 0.000 1.361 102 M HN 0.110 nan 8.290 nan 0.000 0.408 103 R N -0.149 120.445 120.500 0.157 0.000 2.096 103 R HA -0.119 4.199 4.340 -0.038 0.000 0.235 103 R C 1.741 178.160 176.300 0.199 0.000 1.127 103 R CA 1.618 57.882 56.100 0.274 0.000 0.968 103 R CB -0.437 29.958 30.300 0.158 0.000 0.861 103 R HN 0.461 nan 8.270 nan 0.000 0.440 104 N N 0.639 119.364 118.700 0.042 0.000 2.171 104 N HA -0.084 4.633 4.740 -0.038 0.000 0.184 104 N C 1.790 177.294 175.510 -0.011 0.000 1.021 104 N CA 0.907 53.941 53.050 -0.025 0.000 0.854 104 N CB -0.188 38.201 38.487 -0.163 0.000 0.994 104 N HN 0.134 nan 8.380 nan 0.000 0.426 105 L N 0.213 121.408 121.223 -0.048 0.000 2.012 105 L HA -0.142 4.175 4.340 -0.038 0.000 0.210 105 L C 2.061 178.977 176.870 0.076 0.000 1.073 105 L CA 0.830 55.693 54.840 0.038 0.000 0.748 105 L CB -0.422 41.660 42.059 0.038 0.000 0.891 105 L HN -0.004 nan 8.230 nan 0.000 0.431 106 V N -0.623 119.252 119.914 -0.064 0.000 2.392 106 V HA -0.348 3.749 4.120 -0.038 0.000 0.249 106 V C 2.407 178.508 176.094 0.012 0.000 1.059 106 V CA 1.955 64.125 62.300 -0.217 0.000 1.051 106 V CB -0.438 30.978 31.823 -0.679 0.000 0.658 106 V HN 0.442 nan 8.190 nan 0.000 0.455 107 M N 0.860 120.623 119.600 0.271 0.000 2.086 107 M HA -0.054 4.403 4.480 -0.038 0.000 0.261 107 M C 2.115 178.629 176.300 0.356 0.000 1.067 107 M CA 2.158 57.697 55.300 0.398 0.000 1.116 107 M CB -0.846 31.883 32.600 0.216 0.000 1.348 107 M HN 0.243 nan 8.290 nan 0.000 0.407 108 A N -0.946 122.061 122.820 0.313 0.000 1.892 108 A HA -0.194 4.103 4.320 -0.038 0.000 0.218 108 A C 2.273 179.992 177.584 0.226 0.000 1.188 108 A CA 2.492 54.643 52.037 0.189 0.000 0.631 108 A CB -1.338 17.711 19.000 0.083 0.000 0.822 108 A HN 0.602 nan 8.150 nan 0.000 0.447 109 S N -0.759 115.067 115.700 0.210 0.000 2.383 109 S HA -0.206 4.241 4.470 -0.038 0.000 0.229 109 S C 2.105 176.833 174.600 0.213 0.000 1.030 109 S CA 1.654 59.963 58.200 0.182 0.000 1.002 109 S CB -0.284 63.021 63.200 0.176 0.000 0.829 109 S HN 0.704 nan 8.310 nan 0.000 0.467 110 Q N 0.433 120.385 119.800 0.254 0.000 2.079 110 Q HA -0.096 4.221 4.340 -0.038 0.000 0.200 110 Q C 1.618 177.795 176.000 0.295 0.000 0.974 110 Q CA 1.633 57.606 55.803 0.284 0.000 0.840 110 Q CB -0.622 28.323 28.738 0.345 0.000 0.898 110 Q HN 0.549 nan 8.270 nan 0.000 0.430 111 Y N 0.307 120.667 120.300 0.099 0.000 2.128 111 Y HA -0.222 4.306 4.550 -0.038 0.000 0.284 111 Y C 2.044 177.916 175.900 -0.046 0.000 1.154 111 Y CA 1.513 59.571 58.100 -0.070 0.000 1.149 111 Y CB -0.431 38.081 38.460 0.087 0.000 0.976 111 Y HN 0.120 nan 8.280 nan 0.000 0.505 112 L N -1.374 120.015 121.223 0.276 0.000 1.994 112 L HA -0.290 4.028 4.340 -0.038 0.000 0.208 112 L C 2.615 179.600 176.870 0.191 0.000 1.071 112 L CA 1.926 56.905 54.840 0.233 0.000 0.745 112 L CB -0.919 41.252 42.059 0.186 0.000 0.892 112 L HN 0.367 nan 8.230 nan 0.000 0.431 113 H N 0.080 119.216 119.070 0.110 0.000 2.290 113 H HA -0.231 4.302 4.556 -0.039 0.000 0.298 113 H C 1.909 177.285 175.328 0.079 0.000 1.087 113 H CA 2.231 58.326 56.048 0.077 0.000 1.291 113 H CB 0.053 29.852 29.762 0.062 0.000 1.369 113 H HN 0.309 nan 8.280 nan 0.000 0.492 114 D N -0.336 120.143 120.400 0.132 0.000 2.097 114 D HA -0.152 4.465 4.640 -0.038 0.000 0.195 114 D C 2.123 178.502 176.300 0.133 0.000 0.989 114 D CA 1.011 55.075 54.000 0.106 0.000 0.827 114 D CB -0.213 40.641 40.800 0.090 0.000 0.966 114 D HN 0.447 nan 8.370 nan 0.000 0.456 115 H N 0.190 119.314 119.070 0.090 0.000 2.389 115 H HA 0.025 4.557 4.556 -0.039 0.000 0.299 115 H C 2.295 177.617 175.328 -0.010 0.000 1.081 115 H CA 0.398 56.518 56.048 0.120 0.000 1.345 115 H CB -0.491 29.411 29.762 0.233 0.000 1.393 115 H HN 0.191 nan 8.280 nan 0.000 0.520 116 L N -0.375 120.876 121.223 0.047 0.000 2.027 116 L HA -0.140 4.178 4.340 -0.038 0.000 0.206 116 L C 2.387 179.164 176.870 -0.155 0.000 1.074 116 L CA 0.736 55.499 54.840 -0.128 0.000 0.745 116 L CB -0.195 41.867 42.059 0.005 0.000 0.898 116 L HN 0.094 nan 8.230 nan 0.000 0.433 117 V N -0.880 118.907 119.914 -0.211 0.000 2.427 117 V HA -0.327 3.770 4.120 -0.038 0.000 0.248 117 V C 2.442 178.255 176.094 -0.468 0.000 1.051 117 V CA 1.803 63.921 62.300 -0.303 0.000 1.048 117 V CB -0.848 30.743 31.823 -0.386 0.000 0.666 117 V HN 0.554 nan 8.190 nan 0.000 0.456 118 H N -0.755 118.119 119.070 -0.327 0.000 2.321 118 H HA -0.218 4.315 4.556 -0.038 0.000 0.300 118 H C 2.300 177.578 175.328 -0.083 0.000 1.087 118 H CA 2.385 58.328 56.048 -0.174 0.000 1.319 118 H CB -0.147 29.675 29.762 0.100 0.000 1.379 118 H HN 0.424 nan 8.280 nan 0.000 0.501 119 F N 0.866 120.660 119.950 -0.259 0.000 2.051 119 F HA -0.262 4.242 4.527 -0.039 0.000 0.296 119 F C 2.022 177.556 175.800 -0.443 0.000 1.122 119 F CA 1.720 59.508 58.000 -0.354 0.000 1.201 119 F CB -0.846 37.772 39.000 -0.637 0.000 0.978 119 F HN 0.081 nan 8.300 nan 0.000 0.472 120 Y N -0.450 119.572 120.300 -0.463 0.000 2.153 120 Y HA -0.144 4.383 4.550 -0.039 0.000 0.289 120 Y C 2.597 178.207 175.900 -0.483 0.000 1.127 120 Y CA 2.323 60.075 58.100 -0.579 0.000 1.131 120 Y CB -1.024 36.985 38.460 -0.752 0.000 0.995 120 Y HN 0.202 nan 8.280 nan 0.000 0.505 121 H N -3.091 115.868 119.070 -0.186 0.000 2.562 121 H HA 0.062 4.595 4.556 -0.039 0.000 0.267 121 H C 0.911 176.313 175.328 0.124 0.000 0.959 121 H CA 0.489 56.439 56.048 -0.162 0.000 1.204 121 H CB 0.182 29.706 29.762 -0.397 0.000 1.430 121 H HN 0.172 nan 8.280 nan 0.000 0.545 122 F N -1.355 118.514 119.950 -0.134 0.000 2.480 122 F HA 0.124 4.628 4.527 -0.038 0.000 0.280 122 F C 2.318 177.840 175.800 -0.463 0.000 1.002 122 F CA 0.706 58.520 58.000 -0.310 0.000 1.325 122 F CB -0.746 38.047 39.000 -0.345 0.000 1.134 122 F HN 0.210 nan 8.300 nan 0.000 0.646 123 H N -0.648 118.158 119.070 -0.440 0.000 2.399 123 H HA 0.184 4.719 4.556 -0.036 0.000 0.300 123 H C 2.168 177.373 175.328 -0.205 0.000 1.048 123 H CA 0.755 56.587 56.048 -0.359 0.000 1.370 123 H CB 0.462 30.039 29.762 -0.308 0.000 1.428 123 H HN 0.130 nan 8.280 nan 0.000 0.534 124 A N 1.150 123.814 122.820 -0.261 0.000 1.948 124 A HA -0.166 4.132 4.320 -0.038 0.000 0.220 124 A C 2.255 179.813 177.584 -0.044 0.000 1.177 124 A CA 1.148 53.026 52.037 -0.265 0.000 0.636 124 A CB -0.831 17.938 19.000 -0.384 0.000 0.815 124 A HN 0.415 nan 8.150 nan 0.000 0.449 125 L N -0.365 120.884 121.223 0.043 0.000 2.450 125 L HA -0.153 4.164 4.340 -0.038 0.000 0.224 125 L C 1.306 178.280 176.870 0.173 0.000 1.149 125 L CA 0.820 55.759 54.840 0.166 0.000 0.816 125 L CB -0.545 41.704 42.059 0.316 0.000 0.932 125 L HN 0.314 nan 8.230 nan 0.000 0.449 126 D N -0.925 119.398 120.400 -0.129 0.000 2.269 126 D HA -0.136 4.482 4.640 -0.038 0.000 0.208 126 D C 1.576 177.247 176.300 -1.050 0.000 0.963 126 D CA 1.168 54.859 54.000 -0.514 0.000 0.864 126 D CB 0.033 40.332 40.800 -0.835 0.000 0.936 126 D HN 0.451 nan 8.370 nan 0.000 0.505 127 W N -0.094 120.878 121.300 -0.548 0.000 2.904 127 W HA 0.241 4.878 4.660 -0.039 0.000 0.265 127 W C 0.244 176.577 176.519 -0.310 0.000 1.138 127 W CA -0.206 56.692 57.345 -0.746 0.000 1.455 127 W CB 0.333 29.318 29.460 -0.792 0.000 0.924 127 W HN -0.371 nan 8.180 nan 0.000 0.619 128 V N 2.677 122.634 119.914 0.073 0.000 2.394 128 V HA 0.151 4.248 4.120 -0.038 0.000 0.282 128 V C -0.519 175.481 176.094 -0.158 0.000 1.031 128 V CA -0.487 61.818 62.300 0.009 0.000 0.881 128 V CB 1.218 32.991 31.823 -0.083 0.000 0.982 128 V HN -0.127 nan 8.190 nan 0.000 0.451 129 D N 4.459 124.714 120.400 -0.241 0.000 2.411 129 D HA 0.194 4.811 4.640 -0.038 0.000 0.225 129 D C 0.829 176.654 176.300 -0.792 0.000 1.156 129 D CA -0.126 53.392 54.000 -0.802 0.000 0.874 129 D CB 1.704 42.293 40.800 -0.351 0.000 1.034 129 D HN 0.217 nan 8.370 nan 0.000 0.502 130 V N 3.417 122.607 119.914 -1.206 0.000 2.407 130 V HA -0.236 3.861 4.120 -0.038 0.000 0.248 130 V C 2.497 178.320 176.094 -0.452 0.000 1.055 130 V CA 2.384 64.244 62.300 -0.733 0.000 1.049 130 V CB -0.820 30.459 31.823 -0.907 0.000 0.662 130 V HN 0.738 nan 8.190 nan 0.000 0.455 131 T N -1.038 113.315 114.554 -0.334 0.000 2.915 131 T HA -0.053 4.275 4.350 -0.038 0.000 0.269 131 T C 1.843 176.476 174.700 -0.111 0.000 1.071 131 T CA 1.206 63.232 62.100 -0.124 0.000 1.132 131 T CB -0.357 68.527 68.868 0.027 0.000 0.878 131 T HN 0.468 nan 8.240 nan 0.000 0.479 132 A N 1.426 124.157 122.820 -0.149 0.000 2.066 132 A HA 0.552 4.849 4.320 -0.038 0.000 0.218 132 A C 2.683 180.203 177.584 -0.106 0.000 1.157 132 A CA 1.080 53.056 52.037 -0.102 0.000 0.670 132 A CB -1.055 17.889 19.000 -0.092 0.000 0.804 132 A HN 0.645 nan 8.150 nan 0.000 0.453 133 A N -0.083 122.649 122.820 -0.146 0.000 2.024 133 A HA -0.069 4.228 4.320 -0.038 0.000 0.220 133 A C 1.943 179.476 177.584 -0.086 0.000 1.164 133 A CA 1.391 53.354 52.037 -0.124 0.000 0.643 133 A CB -0.514 18.390 19.000 -0.159 0.000 0.806 133 A HN 0.492 nan 8.150 nan 0.000 0.451 134 L N -1.620 119.557 121.223 -0.076 0.000 2.478 134 L HA -0.033 4.284 4.340 -0.038 0.000 0.223 134 L C 2.173 179.024 176.870 -0.033 0.000 1.140 134 L CA 0.871 55.683 54.840 -0.046 0.000 0.842 134 L CB -0.127 41.911 42.059 -0.034 0.000 0.953 134 L HN 0.297 nan 8.230 nan 0.000 0.452 135 K N 0.161 120.539 120.400 -0.037 0.000 2.361 135 K HA 0.160 4.457 4.320 -0.038 0.000 0.196 135 K C 0.913 177.497 176.600 -0.026 0.000 1.039 135 K CA 0.001 56.272 56.287 -0.026 0.000 1.001 135 K CB 0.244 32.729 32.500 -0.025 0.000 0.795 135 K HN 0.185 nan 8.250 nan 0.000 0.495 136 A N 1.837 124.636 122.820 -0.034 0.000 2.407 136 A HA 0.013 4.310 4.320 -0.038 0.000 0.248 136 A C -0.638 176.932 177.584 -0.022 0.000 1.082 136 A CA -0.241 51.777 52.037 -0.031 0.000 0.785 136 A CB 0.209 19.184 19.000 -0.042 0.000 1.020 136 A HN 0.223 nan 8.150 nan 0.000 0.489 137 D N 2.106 122.496 120.400 -0.016 0.000 2.339 137 D HA 0.349 4.966 4.640 -0.038 0.000 0.256 137 D C -1.639 174.653 176.300 -0.013 0.000 1.214 137 D CA -1.416 52.577 54.000 -0.012 0.000 0.877 137 D CB 0.966 41.762 40.800 -0.007 0.000 1.111 137 D HN 0.161 nan 8.370 nan 0.000 0.478 138 P HA -0.099 nan 4.420 nan 0.000 0.219 138 P C 0.470 177.764 177.300 -0.009 0.000 1.146 138 P CA 0.986 64.078 63.100 -0.014 0.000 0.808 138 P CB 0.238 31.931 31.700 -0.011 0.000 0.779 139 N N -0.637 118.059 118.700 -0.006 0.000 2.135 139 N HA -0.068 4.649 4.740 -0.038 0.000 0.186 139 N C 1.564 177.073 175.510 -0.001 0.000 1.027 139 N CA 1.016 54.065 53.050 -0.002 0.000 0.849 139 N CB -0.320 38.166 38.487 -0.001 0.000 1.002 139 N HN 0.083 nan 8.380 nan 0.000 0.425 140 K N 0.388 120.787 120.400 -0.002 0.000 2.103 140 K HA -0.055 4.242 4.320 -0.038 0.000 0.207 140 K C 1.985 178.585 176.600 0.001 0.000 1.048 140 K CA 1.191 57.479 56.287 0.001 0.000 0.930 140 K CB -0.144 32.356 32.500 0.000 0.000 0.716 140 K HN 0.169 nan 8.250 nan 0.000 0.444 141 A N 1.630 124.446 122.820 -0.007 0.000 1.902 141 A HA -0.111 4.186 4.320 -0.038 0.000 0.217 141 A C 2.409 179.990 177.584 -0.005 0.000 1.181 141 A CA 1.795 53.826 52.037 -0.011 0.000 0.623 141 A CB -0.699 18.285 19.000 -0.026 0.000 0.818 141 A HN 0.327 nan 8.150 nan 0.000 0.443 142 A N -0.195 122.623 122.820 -0.003 0.000 1.908 142 A HA -0.192 4.105 4.320 -0.038 0.000 0.218 142 A C 2.119 179.709 177.584 0.009 0.000 1.181 142 A CA 1.928 53.967 52.037 0.004 0.000 0.627 142 A CB -0.470 18.533 19.000 0.004 0.000 0.818 142 A HN 0.545 nan 8.150 nan 0.000 0.445 143 K N -0.683 119.721 120.400 0.007 0.000 2.032 143 K HA -0.096 4.201 4.320 -0.038 0.000 0.209 143 K C 2.029 178.638 176.600 0.014 0.000 1.048 143 K CA 1.467 57.760 56.287 0.009 0.000 0.927 143 K CB -0.386 32.119 32.500 0.008 0.000 0.712 143 K HN 0.540 nan 8.250 nan 0.000 0.441 144 L N 0.555 121.788 121.223 0.017 0.000 2.017 144 L HA -0.198 4.119 4.340 -0.038 0.000 0.208 144 L C 2.354 179.242 176.870 0.031 0.000 1.073 144 L CA 1.508 56.365 54.840 0.028 0.000 0.745 144 L CB -0.380 41.699 42.059 0.034 0.000 0.894 144 L HN 0.179 nan 8.230 nan 0.000 0.432 145 A N -0.182 122.654 122.820 0.027 0.000 1.978 145 A HA -0.161 4.136 4.320 -0.038 0.000 0.220 145 A C 2.279 179.881 177.584 0.030 0.000 1.170 145 A CA 1.539 53.598 52.037 0.037 0.000 0.636 145 A CB -0.848 18.176 19.000 0.039 0.000 0.810 145 A HN 0.582 nan 8.150 nan 0.000 0.448 146 A N -0.200 122.632 122.820 0.020 0.000 2.239 146 A HA 0.138 4.435 4.320 -0.038 0.000 0.209 146 A C 2.023 179.611 177.584 0.007 0.000 1.171 146 A CA 1.701 53.746 52.037 0.013 0.000 0.768 146 A CB -0.509 18.496 19.000 0.009 0.000 0.790 146 A HN 1.024 nan 8.150 nan 0.000 0.478 147 S N -1.153 114.554 115.700 0.011 0.000 2.632 147 S HA 0.226 4.673 4.470 -0.038 0.000 0.237 147 S C 0.893 175.495 174.600 0.004 0.000 1.037 147 S CA 0.325 58.528 58.200 0.005 0.000 1.009 147 S CB -0.488 62.717 63.200 0.008 0.000 0.974 147 S HN 0.861 nan 8.310 nan 0.000 0.544 148 I N -1.889 118.687 120.570 0.012 0.000 4.102 148 I HA 0.840 4.987 4.170 -0.038 0.000 0.325 148 I C -0.092 176.026 176.117 0.002 0.000 1.471 148 I CA -0.653 60.652 61.300 0.009 0.000 1.133 148 I CB 0.839 38.859 38.000 0.033 0.000 1.184 148 I HN 0.290 nan 8.210 nan 0.000 0.451 149 A N 0.732 123.552 122.820 -0.001 0.000 2.597 149 A HA 0.741 5.038 4.320 -0.038 0.000 0.292 149 A C -2.996 174.577 177.584 -0.017 0.000 1.057 149 A CA -0.978 51.052 52.037 -0.010 0.000 0.674 149 A CB 0.067 19.076 19.000 0.016 0.000 1.278 149 A HN 0.033 nan 8.150 nan 0.000 0.416 150 P HA 0.390 nan 4.420 nan 0.000 0.266 150 P C 0.090 177.379 177.300 -0.020 0.000 1.195 150 P CA 0.424 63.504 63.100 -0.034 0.000 0.768 150 P CB 0.541 32.209 31.700 -0.052 0.000 0.838 151 A N 3.918 126.729 122.820 -0.015 0.000 2.520 151 A HA 0.404 4.701 4.320 -0.038 0.000 0.245 151 A C 0.519 178.100 177.584 -0.004 0.000 1.072 151 A CA 0.230 52.264 52.037 -0.005 0.000 0.761 151 A CB -0.320 18.676 19.000 -0.006 0.000 1.004 151 A HN 0.719 nan 8.150 nan 0.000 0.499 152 R N 1.503 122.007 120.500 0.008 0.000 2.644 152 R HA 0.410 4.727 4.340 -0.038 0.000 0.257 152 R C -3.056 173.259 176.300 0.025 0.000 1.082 152 R CA -1.336 54.771 56.100 0.013 0.000 0.927 152 R CB 0.371 30.675 30.300 0.007 0.000 1.258 152 R HN 0.304 nan 8.270 nan 0.000 0.459 153 P HA -0.042 nan 4.420 nan 0.000 0.218 153 P C 1.339 178.660 177.300 0.036 0.000 1.149 153 P CA 1.716 64.830 63.100 0.024 0.000 0.817 153 P CB 0.053 31.764 31.700 0.018 0.000 0.785 154 G N -0.267 108.565 108.800 0.053 0.000 2.479 154 G HA2 -0.230 3.707 3.960 -0.038 0.000 0.220 154 G HA3 -0.230 3.707 3.960 -0.038 0.000 0.220 154 G C 1.276 176.232 174.900 0.094 0.000 1.115 154 G CA 0.640 45.788 45.100 0.080 0.000 0.757 154 G HN 0.257 nan 8.290 nan 0.000 0.560 155 N N 0.093 118.844 118.700 0.085 0.000 2.230 155 N HA 0.104 4.821 4.740 -0.038 0.000 0.202 155 N C 0.870 176.402 175.510 0.037 0.000 1.119 155 N CA 0.176 53.271 53.050 0.076 0.000 0.851 155 N CB 0.596 39.140 38.487 0.095 0.000 0.990 155 N HN 0.344 nan 8.380 nan 0.000 0.497 156 S N -0.684 115.033 115.700 0.028 0.000 2.592 156 S HA 0.460 4.907 4.470 -0.038 0.000 0.271 156 S C 1.591 176.197 174.600 0.009 0.000 1.326 156 S CA -0.231 57.979 58.200 0.016 0.000 1.024 156 S CB 1.684 64.892 63.200 0.014 0.000 0.921 156 S HN 0.175 nan 8.310 nan 0.000 0.527 157 A N 2.422 125.245 122.820 0.005 0.000 1.917 157 A HA -0.170 4.127 4.320 -0.038 0.000 0.219 157 A C 2.175 179.759 177.584 0.001 0.000 1.182 157 A CA 1.996 54.034 52.037 0.001 0.000 0.633 157 A CB -1.017 17.984 19.000 0.001 0.000 0.819 157 A HN 0.983 nan 8.150 nan 0.000 0.448 158 K N -0.360 120.042 120.400 0.003 0.000 2.009 158 K HA -0.150 4.147 4.320 -0.038 0.000 0.210 158 K C 2.156 178.758 176.600 0.003 0.000 1.049 158 K CA 1.498 57.787 56.287 0.003 0.000 0.929 158 K CB -0.389 32.113 32.500 0.005 0.000 0.714 158 K HN 0.367 nan 8.250 nan 0.000 0.440 159 A N 1.150 123.974 122.820 0.006 0.000 1.972 159 A HA -0.084 4.213 4.320 -0.038 0.000 0.219 159 A C 2.120 179.704 177.584 0.001 0.000 1.169 159 A CA 1.178 53.219 52.037 0.006 0.000 0.635 159 A CB -0.419 18.590 19.000 0.016 0.000 0.810 159 A HN 0.348 nan 8.150 nan 0.000 0.446 160 L N -1.088 120.133 121.223 -0.004 0.000 2.179 160 L HA -0.076 4.241 4.340 -0.038 0.000 0.208 160 L C 2.548 179.409 176.870 -0.015 0.000 1.096 160 L CA 1.460 56.291 54.840 -0.016 0.000 0.779 160 L CB -0.323 41.722 42.059 -0.023 0.000 0.922 160 L HN 0.444 nan 8.230 nan 0.000 0.443 161 K N 0.711 121.106 120.400 -0.008 0.000 2.057 161 K HA -0.154 4.143 4.320 -0.038 0.000 0.206 161 K C 2.169 178.767 176.600 -0.002 0.000 1.050 161 K CA 1.250 57.534 56.287 -0.006 0.000 0.935 161 K CB -0.038 32.460 32.500 -0.002 0.000 0.715 161 K HN 0.225 nan 8.250 nan 0.000 0.439 162 A N 0.757 123.577 122.820 -0.000 0.000 1.908 162 A HA -0.129 4.168 4.320 -0.038 0.000 0.218 162 A C 2.240 179.826 177.584 0.003 0.000 1.181 162 A CA 1.725 53.764 52.037 0.003 0.000 0.627 162 A CB -0.767 18.234 19.000 0.002 0.000 0.818 162 A HN 0.175 nan 8.150 nan 0.000 0.445 163 V N 0.003 119.915 119.914 -0.004 0.000 2.255 163 V HA -0.357 3.740 4.120 -0.038 0.000 0.247 163 V C 2.767 178.856 176.094 -0.008 0.000 1.051 163 V CA 2.485 64.781 62.300 -0.007 0.000 1.018 163 V CB -0.827 30.987 31.823 -0.015 0.000 0.641 163 V HN 0.782 nan 8.190 nan 0.000 0.445 164 Q N -0.562 119.229 119.800 -0.014 0.000 2.084 164 Q HA -0.265 4.052 4.340 -0.038 0.000 0.202 164 Q C 1.983 177.985 176.000 0.005 0.000 0.978 164 Q CA 2.074 57.868 55.803 -0.014 0.000 0.844 164 Q CB -0.139 28.587 28.738 -0.019 0.000 0.898 164 Q HN 0.647 nan 8.270 nan 0.000 0.426 165 D N 0.332 120.738 120.400 0.010 0.000 2.117 165 D HA -0.142 4.475 4.640 -0.038 0.000 0.197 165 D C 1.718 178.042 176.300 0.040 0.000 0.987 165 D CA 1.204 55.217 54.000 0.022 0.000 0.829 165 D CB -0.030 40.781 40.800 0.019 0.000 0.961 165 D HN 0.230 nan 8.370 nan 0.000 0.460 166 K N -0.075 120.348 120.400 0.039 0.000 2.026 166 K HA -0.118 4.179 4.320 -0.038 0.000 0.208 166 K C 2.064 178.720 176.600 0.094 0.000 1.048 166 K CA 0.462 56.784 56.287 0.059 0.000 0.929 166 K CB -0.232 32.291 32.500 0.038 0.000 0.713 166 K HN 0.029 nan 8.250 nan 0.000 0.439 167 L N 1.895 123.156 121.223 0.063 0.000 2.046 167 L HA -0.182 4.136 4.340 -0.038 0.000 0.208 167 L C 2.161 179.115 176.870 0.141 0.000 1.077 167 L CA 1.822 56.717 54.840 0.092 0.000 0.747 167 L CB -0.351 41.710 42.059 0.004 0.000 0.896 167 L HN 0.026 nan 8.230 nan 0.000 0.432 168 K N -0.603 119.847 120.400 0.082 0.000 2.026 168 K HA -0.167 4.130 4.320 -0.038 0.000 0.208 168 K C 2.024 178.677 176.600 0.088 0.000 1.048 168 K CA 1.393 57.721 56.287 0.069 0.000 0.929 168 K CB -0.301 32.222 32.500 0.038 0.000 0.713 168 K HN 0.447 nan 8.250 nan 0.000 0.439 169 A N 0.717 123.597 122.820 0.099 0.000 1.940 169 A HA -0.183 4.115 4.320 -0.038 0.000 0.219 169 A C 2.006 179.671 177.584 0.135 0.000 1.176 169 A CA 1.454 53.549 52.037 0.097 0.000 0.631 169 A CB -0.818 18.238 19.000 0.092 0.000 0.814 169 A HN 0.538 nan 8.150 nan 0.000 0.446 170 F N 0.572 120.549 119.950 0.044 0.000 2.102 170 F HA -0.146 4.358 4.527 -0.038 0.000 0.298 170 F C 2.250 178.090 175.800 0.066 0.000 1.105 170 F CA 2.059 60.098 58.000 0.065 0.000 1.239 170 F CB -0.289 38.769 39.000 0.097 0.000 0.991 170 F HN 0.028 nan 8.300 nan 0.000 0.474 171 V N 0.510 120.509 119.914 0.142 0.000 2.358 171 V HA -0.277 3.820 4.120 -0.038 0.000 0.246 171 V C 2.074 178.144 176.094 -0.040 0.000 1.047 171 V CA 2.276 64.593 62.300 0.028 0.000 1.035 171 V CB -0.723 31.157 31.823 0.094 0.000 0.658 171 V HN 0.339 nan 8.190 nan 0.000 0.452 172 E N 0.599 120.795 120.200 -0.007 0.000 2.409 172 E HA -0.139 4.188 4.350 -0.038 0.000 0.198 172 E C 2.226 178.801 176.600 -0.042 0.000 1.024 172 E CA 1.123 57.514 56.400 -0.016 0.000 0.861 172 E CB -0.161 29.541 29.700 0.005 0.000 0.788 172 E HN 0.758 nan 8.360 nan 0.000 0.521 173 S N -0.574 115.079 115.700 -0.079 0.000 2.447 173 S HA -0.021 4.427 4.470 -0.038 0.000 0.233 173 S C 1.842 176.374 174.600 -0.113 0.000 1.006 173 S CA 0.815 58.957 58.200 -0.098 0.000 0.957 173 S CB 0.001 63.119 63.200 -0.136 0.000 0.773 173 S HN 0.389 nan 8.310 nan 0.000 0.507 174 G N 0.370 109.089 108.800 -0.135 0.000 2.217 174 G HA2 -0.241 3.696 3.960 -0.038 0.000 0.246 174 G HA3 -0.241 3.696 3.960 -0.038 0.000 0.246 174 G C -0.019 174.799 174.900 -0.137 0.000 0.990 174 G CA 0.176 45.213 45.100 -0.105 0.000 0.627 174 G HN 0.612 nan 8.290 nan 0.000 0.522 175 Q N 0.225 119.892 119.800 -0.223 0.000 2.509 175 Q HA 0.584 4.901 4.340 -0.038 0.000 0.230 175 Q C 0.971 176.715 176.000 -0.428 0.000 1.089 175 Q CA -0.641 55.018 55.803 -0.240 0.000 0.901 175 Q CB 0.863 29.486 28.738 -0.193 0.000 1.208 175 Q HN 0.238 nan 8.270 nan 0.000 0.529 176 L N 1.366 122.457 121.223 -0.221 0.000 2.492 176 L HA 0.054 4.372 4.340 -0.038 0.000 0.223 176 L C 1.386 178.369 176.870 0.189 0.000 1.132 176 L CA 1.309 56.104 54.840 -0.075 0.000 0.850 176 L CB -0.759 41.364 42.059 0.107 0.000 0.966 176 L HN 0.879 nan 8.230 nan 0.000 0.454 177 G N 1.243 110.096 108.800 0.087 0.000 2.596 177 G HA2 -0.431 3.506 3.960 -0.038 0.000 0.304 177 G HA3 -0.431 3.506 3.960 -0.038 0.000 0.304 177 G C 1.129 176.046 174.900 0.029 0.000 1.189 177 G CA 0.600 45.776 45.100 0.127 0.000 0.986 177 G HN 0.479 nan 8.290 nan 0.000 0.548 178 I N -1.878 118.626 120.570 -0.110 0.000 2.916 178 I HA 0.251 4.398 4.170 -0.038 0.000 0.267 178 I C 2.033 177.976 176.117 -0.290 0.000 1.263 178 I CA 1.582 62.729 61.300 -0.256 0.000 1.471 178 I CB -0.334 37.444 38.000 -0.370 0.000 1.089 178 I HN 0.181 nan 8.210 nan 0.000 0.468 179 F N 1.462 121.493 119.950 0.134 0.000 2.765 179 F HA 0.214 4.718 4.527 -0.037 0.000 0.302 179 F C 1.160 176.948 175.800 -0.020 0.000 1.111 179 F CA -0.445 57.601 58.000 0.076 0.000 1.359 179 F CB -1.110 38.007 39.000 0.194 0.000 1.097 179 F HN -0.129 nan 8.300 nan 0.000 0.577 180 T N 2.721 117.338 114.554 0.104 0.000 2.831 180 T HA -0.049 4.279 4.350 -0.038 0.000 0.291 180 T C 0.647 175.335 174.700 -0.020 0.000 0.981 180 T CA 0.251 62.371 62.100 0.034 0.000 1.174 180 T CB -0.127 68.749 68.868 0.013 0.000 0.929 180 T HN 0.282 nan 8.240 nan 0.000 0.532 181 N N -0.262 118.417 118.700 -0.035 0.000 2.741 181 N HA -0.167 4.550 4.740 -0.038 0.000 0.251 181 N C 0.230 175.663 175.510 -0.129 0.000 1.112 181 N CA 0.837 53.856 53.050 -0.051 0.000 0.750 181 N CB -1.618 36.859 38.487 -0.016 0.000 1.119 181 N HN 0.943 nan 8.380 nan 0.000 0.561 182 A N -0.169 122.493 122.820 -0.264 0.000 2.561 182 A HA 0.095 4.393 4.320 -0.038 0.000 0.234 182 A C 1.189 178.504 177.584 -0.448 0.000 1.055 182 A CA 0.174 51.864 52.037 -0.578 0.000 0.756 182 A CB 0.079 18.339 19.000 -1.233 0.000 0.986 182 A HN 0.239 nan 8.150 nan 0.000 0.505 183 Y N 1.898 121.949 120.300 -0.415 0.000 2.384 183 Y HA -0.195 4.333 4.550 -0.038 0.000 0.289 183 Y C 1.748 177.510 175.900 -0.229 0.000 1.152 183 Y CA 1.850 59.833 58.100 -0.196 0.000 1.258 183 Y CB -0.912 37.520 38.460 -0.048 0.000 0.979 183 Y HN 0.836 nan 8.280 nan 0.000 0.549 184 F N -1.753 118.092 119.950 -0.175 0.000 2.789 184 F HA 0.224 4.728 4.527 -0.038 0.000 0.300 184 F C 0.425 176.109 175.800 -0.193 0.000 1.132 184 F CA -0.765 56.957 58.000 -0.464 0.000 1.404 184 F CB -1.237 37.220 39.000 -0.906 0.000 1.114 184 F HN -0.280 nan 8.300 nan 0.000 0.584 185 L N 2.392 123.528 121.223 -0.145 0.000 2.534 185 L HA 0.274 4.591 4.340 -0.038 0.000 0.271 185 L C 1.407 178.287 176.870 0.018 0.000 1.178 185 L CA 0.848 55.674 54.840 -0.024 0.000 0.907 185 L CB -0.010 41.999 42.059 -0.083 0.000 1.164 185 L HN 0.666 nan 8.230 nan 0.000 0.482 186 G N 2.192 111.016 108.800 0.039 0.000 2.157 186 G HA2 -0.056 3.881 3.960 -0.038 0.000 0.248 186 G HA3 -0.056 3.881 3.960 -0.038 0.000 0.248 186 G C 0.546 175.468 174.900 0.038 0.000 0.979 186 G CA 0.056 45.173 45.100 0.029 0.000 0.650 186 G HN 1.435 nan 8.290 nan 0.000 0.529 187 G N -1.189 107.644 108.800 0.056 0.000 2.712 187 G HA2 0.358 4.295 3.960 -0.038 0.000 0.686 187 G HA3 0.358 4.295 3.960 -0.038 0.000 0.686 187 G C -0.799 174.174 174.900 0.122 0.000 1.321 187 G CA 0.435 45.581 45.100 0.076 0.000 0.813 187 G HN 1.973 nan 8.290 nan 0.000 0.599 188 H N 1.187 120.301 119.070 0.073 0.000 3.029 188 H HA 0.332 4.866 4.556 -0.037 0.000 0.358 188 H C 1.093 176.568 175.328 0.245 0.000 1.129 188 H CA -0.574 55.558 56.048 0.141 0.000 1.230 188 H CB 1.455 31.313 29.762 0.159 0.000 1.827 188 H HN 0.536 nan 8.280 nan 0.000 0.530 189 K N 2.241 122.768 120.400 0.213 0.000 2.209 189 K HA -0.048 4.249 4.320 -0.038 0.000 0.204 189 K C 1.469 178.406 176.600 0.562 0.000 1.048 189 K CA 1.254 57.728 56.287 0.311 0.000 0.940 189 K CB 0.199 32.796 32.500 0.161 0.000 0.729 189 K HN 0.494 nan 8.250 nan 0.000 0.451 190 A N 0.233 123.542 122.820 0.814 0.000 2.238 190 A HA -0.019 4.278 4.320 -0.038 0.000 0.208 190 A C -0.043 177.666 177.584 0.209 0.000 1.177 190 A CA 0.254 52.607 52.037 0.528 0.000 0.804 190 A CB -0.081 19.139 19.000 0.367 0.000 0.823 190 A HN 0.126 nan 8.150 nan 0.000 0.482 191 Y N -0.213 120.252 120.300 0.276 0.000 2.454 191 Y HA 0.367 4.894 4.550 -0.038 0.000 0.345 191 Y C 0.391 176.464 175.900 0.289 0.000 0.970 191 Y CA -0.582 57.641 58.100 0.205 0.000 1.204 191 Y CB 0.501 39.058 38.460 0.161 0.000 1.122 191 Y HN 0.306 nan 8.280 nan 0.000 0.514 192 Y N 1.009 121.399 120.300 0.150 0.000 2.497 192 Y HA 0.207 4.735 4.550 -0.037 0.000 0.265 192 Y C 0.611 176.400 175.900 -0.185 0.000 1.111 192 Y CA -0.826 57.223 58.100 -0.086 0.000 1.288 192 Y CB -0.408 37.848 38.460 -0.340 0.000 1.082 192 Y HN 0.325 nan 8.280 nan 0.000 0.536 193 L N 3.235 124.435 121.223 -0.038 0.000 2.453 193 L HA 0.167 4.484 4.340 -0.038 0.000 0.272 193 L C -2.031 174.678 176.870 -0.268 0.000 1.182 193 L CA -1.823 52.819 54.840 -0.330 0.000 0.858 193 L CB 0.003 41.950 42.059 -0.186 0.000 1.120 193 L HN -0.121 nan 8.230 nan 0.000 0.474 194 P HA 0.079 nan 4.420 nan 0.000 0.269 194 P C -2.083 175.132 177.300 -0.142 0.000 1.209 194 P CA -1.167 61.813 63.100 -0.201 0.000 0.776 194 P CB 0.104 31.698 31.700 -0.177 0.000 0.876 195 P HA -0.228 nan 4.420 nan 0.000 0.217 195 P C 1.076 178.328 177.300 -0.080 0.000 1.151 195 P CA 1.609 64.662 63.100 -0.078 0.000 0.849 195 P CB 0.027 31.695 31.700 -0.053 0.000 0.787 196 E N -0.918 119.242 120.200 -0.067 0.000 2.077 196 E HA -0.112 4.215 4.350 -0.038 0.000 0.193 196 E C 2.007 178.569 176.600 -0.062 0.000 0.989 196 E CA 0.911 57.280 56.400 -0.053 0.000 0.800 196 E CB -1.308 28.376 29.700 -0.027 0.000 0.746 196 E HN 0.074 nan 8.360 nan 0.000 0.452 197 V N 1.670 121.534 119.914 -0.083 0.000 2.358 197 V HA -0.229 3.868 4.120 -0.038 0.000 0.246 197 V C 1.571 177.619 176.094 -0.076 0.000 1.047 197 V CA 1.843 64.099 62.300 -0.073 0.000 1.035 197 V CB -0.536 31.210 31.823 -0.128 0.000 0.658 197 V HN 0.210 nan 8.190 nan 0.000 0.452 198 D N 0.198 120.537 120.400 -0.102 0.000 2.133 198 D HA -0.197 4.420 4.640 -0.038 0.000 0.195 198 D C 2.030 178.258 176.300 -0.120 0.000 0.997 198 D CA 1.463 55.393 54.000 -0.116 0.000 0.840 198 D CB -0.220 40.492 40.800 -0.146 0.000 0.947 198 D HN 0.355 nan 8.370 nan 0.000 0.452 199 L N 0.993 122.150 121.223 -0.109 0.000 2.027 199 L HA -0.094 4.223 4.340 -0.038 0.000 0.206 199 L C 2.259 179.052 176.870 -0.128 0.000 1.074 199 L CA 1.257 56.033 54.840 -0.107 0.000 0.745 199 L CB -0.590 41.419 42.059 -0.084 0.000 0.898 199 L HN -0.019 nan 8.230 nan 0.000 0.433 200 I N -0.267 120.218 120.570 -0.141 0.000 2.163 200 I HA -0.337 3.811 4.170 -0.038 0.000 0.243 200 I C 2.585 178.485 176.117 -0.362 0.000 1.085 200 I CA 1.423 62.568 61.300 -0.259 0.000 1.347 200 I CB -0.742 37.161 38.000 -0.161 0.000 1.044 200 I HN 0.361 nan 8.210 nan 0.000 0.408 201 A N 0.016 122.768 122.820 -0.112 0.000 1.933 201 A HA -0.181 4.116 4.320 -0.038 0.000 0.218 201 A C 2.381 180.035 177.584 0.118 0.000 1.175 201 A CA 2.343 54.428 52.037 0.081 0.000 0.628 201 A CB -0.987 18.077 19.000 0.107 0.000 0.814 201 A HN 0.399 nan 8.150 nan 0.000 0.444 202 T N 0.088 114.634 114.554 -0.013 0.000 2.812 202 T HA 0.055 4.383 4.350 -0.038 0.000 0.264 202 T C 2.278 177.011 174.700 0.055 0.000 1.042 202 T CA 1.370 63.459 62.100 -0.018 0.000 1.140 202 T CB -0.436 68.346 68.868 -0.144 0.000 0.870 202 T HN 0.585 nan 8.240 nan 0.000 0.445 203 A N 1.360 124.162 122.820 -0.029 0.000 1.892 203 A HA -0.227 4.071 4.320 -0.038 0.000 0.218 203 A C 1.909 179.567 177.584 0.124 0.000 1.188 203 A CA 1.969 54.008 52.037 0.003 0.000 0.631 203 A CB -1.033 17.922 19.000 -0.075 0.000 0.822 203 A HN 0.734 nan 8.150 nan 0.000 0.447 204 H N -3.595 115.530 119.070 0.092 0.000 2.423 204 H HA -0.120 4.413 4.556 -0.038 0.000 0.297 204 H C 2.004 177.224 175.328 -0.179 0.000 1.075 204 H CA 1.265 57.322 56.048 0.015 0.000 1.342 204 H CB -0.179 29.590 29.762 0.012 0.000 1.395 204 H HN 0.680 nan 8.280 nan 0.000 0.530 205 Y N 1.867 122.157 120.300 -0.018 0.000 2.114 205 Y HA -0.278 4.250 4.550 -0.038 0.000 0.282 205 Y C 2.073 178.043 175.900 0.117 0.000 1.165 205 Y CA 1.480 59.603 58.100 0.039 0.000 1.148 205 Y CB -0.500 38.075 38.460 0.191 0.000 0.972 205 Y HN 0.060 nan 8.280 nan 0.000 0.504 206 L N -0.075 121.361 121.223 0.356 0.000 2.056 206 L HA -0.179 4.138 4.340 -0.038 0.000 0.207 206 L C 2.418 179.315 176.870 0.044 0.000 1.078 206 L CA 1.670 56.633 54.840 0.206 0.000 0.749 206 L CB -0.606 41.551 42.059 0.164 0.000 0.901 206 L HN 0.241 nan 8.230 nan 0.000 0.433 207 E N 0.324 120.529 120.200 0.009 0.000 2.110 207 E HA -0.228 4.099 4.350 -0.038 0.000 0.193 207 E C 2.307 178.726 176.600 -0.302 0.000 0.988 207 E CA 1.136 57.471 56.400 -0.108 0.000 0.804 207 E CB -0.176 29.581 29.700 0.095 0.000 0.745 207 E HN 0.509 nan 8.360 nan 0.000 0.458 208 A N 1.197 123.844 122.820 -0.289 0.000 1.972 208 A HA -0.147 4.150 4.320 -0.038 0.000 0.219 208 A C 2.162 179.670 177.584 -0.127 0.000 1.169 208 A CA 0.884 52.685 52.037 -0.392 0.000 0.635 208 A CB -0.539 18.213 19.000 -0.413 0.000 0.810 208 A HN 0.144 nan 8.150 nan 0.000 0.446 209 L N -1.365 119.827 121.223 -0.052 0.000 2.083 209 L HA -0.218 4.099 4.340 -0.038 0.000 0.209 209 L C 2.597 179.412 176.870 -0.091 0.000 1.083 209 L CA 1.474 56.215 54.840 -0.164 0.000 0.752 209 L CB -0.681 41.270 42.059 -0.181 0.000 0.899 209 L HN 0.556 nan 8.230 nan 0.000 0.433 210 H N -1.637 117.316 119.070 -0.194 0.000 2.372 210 H HA -0.148 4.386 4.556 -0.038 0.000 0.301 210 H C 2.207 177.410 175.328 -0.208 0.000 1.065 210 H CA 1.302 57.246 56.048 -0.173 0.000 1.364 210 H CB 0.147 29.820 29.762 -0.148 0.000 1.406 210 H HN 0.211 nan 8.280 nan 0.000 0.521 211 M N 1.892 121.361 119.600 -0.219 0.000 2.213 211 M HA -0.177 4.281 4.480 -0.038 0.000 0.263 211 M C 2.307 178.506 176.300 -0.169 0.000 1.062 211 M CA 1.573 56.682 55.300 -0.318 0.000 1.105 211 M CB -0.145 31.986 32.600 -0.781 0.000 1.385 211 M HN 0.247 nan 8.290 nan 0.000 0.417 212 Q N -1.289 118.432 119.800 -0.132 0.000 2.167 212 Q HA -0.050 4.267 4.340 -0.038 0.000 0.202 212 Q C 1.611 177.676 176.000 0.108 0.000 0.970 212 Q CA 1.945 57.741 55.803 -0.012 0.000 0.855 212 Q CB -1.475 27.193 28.738 -0.116 0.000 0.911 212 Q HN 0.368 nan 8.270 nan 0.000 0.438 213 V N 1.140 121.053 119.914 -0.001 0.000 2.324 213 V HA -0.303 3.794 4.120 -0.038 0.000 0.250 213 V C 2.204 178.291 176.094 -0.011 0.000 1.060 213 V CA 2.368 64.656 62.300 -0.021 0.000 1.042 213 V CB -0.585 31.187 31.823 -0.084 0.000 0.650 213 V HN 0.406 nan 8.190 nan 0.000 0.450 214 K N -0.067 120.321 120.400 -0.021 0.000 2.103 214 K HA -0.006 4.291 4.320 -0.038 0.000 0.204 214 K C 2.311 178.914 176.600 0.004 0.000 1.052 214 K CA 1.217 57.492 56.287 -0.020 0.000 0.945 214 K CB -0.368 32.109 32.500 -0.038 0.000 0.722 214 K HN 0.470 nan 8.250 nan 0.000 0.443 215 A N 1.410 124.258 122.820 0.046 0.000 1.933 215 A HA -0.117 4.181 4.320 -0.038 0.000 0.218 215 A C 2.315 179.941 177.584 0.071 0.000 1.175 215 A CA 1.861 53.952 52.037 0.090 0.000 0.628 215 A CB -0.573 18.535 19.000 0.180 0.000 0.814 215 A HN 0.327 nan 8.150 nan 0.000 0.444 216 A N -0.797 122.044 122.820 0.035 0.000 1.897 216 A HA 0.011 4.309 4.320 -0.038 0.000 0.215 216 A C 2.418 179.965 177.584 -0.061 0.000 1.181 216 A CA 1.784 53.756 52.037 -0.109 0.000 0.620 216 A CB -0.809 18.068 19.000 -0.205 0.000 0.821 216 A HN 0.424 nan 8.150 nan 0.000 0.443 217 S N 0.136 115.817 115.700 -0.031 0.000 2.365 217 S HA -0.148 4.299 4.470 -0.038 0.000 0.225 217 S C 2.336 176.943 174.600 0.012 0.000 1.039 217 S CA 1.410 59.599 58.200 -0.019 0.000 1.033 217 S CB -0.556 62.635 63.200 -0.015 0.000 0.887 217 S HN 0.810 nan 8.310 nan 0.000 0.447 218 A N 1.552 124.391 122.820 0.033 0.000 1.865 218 A HA -0.173 4.125 4.320 -0.038 0.000 0.217 218 A C 2.161 179.873 177.584 0.214 0.000 1.191 218 A CA 2.025 54.132 52.037 0.116 0.000 0.623 218 A CB -0.772 18.211 19.000 -0.028 0.000 0.826 218 A HN 0.530 nan 8.150 nan 0.000 0.444 219 M N -0.402 119.255 119.600 0.095 0.000 2.108 219 M HA -0.187 4.271 4.480 -0.038 0.000 0.261 219 M C 2.180 178.407 176.300 -0.122 0.000 1.066 219 M CA 1.890 57.194 55.300 0.006 0.000 1.107 219 M CB -0.226 32.347 32.600 -0.044 0.000 1.356 219 M HN 0.429 nan 8.290 nan 0.000 0.406 220 A N 0.169 122.934 122.820 -0.092 0.000 2.067 220 A HA -0.086 4.212 4.320 -0.038 0.000 0.219 220 A C 1.902 179.404 177.584 -0.137 0.000 1.158 220 A CA 1.196 53.163 52.037 -0.117 0.000 0.661 220 A CB -0.961 17.995 19.000 -0.073 0.000 0.801 220 A HN 0.630 nan 8.150 nan 0.000 0.452 221 I N -0.409 120.100 120.570 -0.102 0.000 2.208 221 I HA -0.284 3.863 4.170 -0.038 0.000 0.245 221 I C 2.224 178.188 176.117 -0.254 0.000 1.097 221 I CA 1.314 62.541 61.300 -0.122 0.000 1.363 221 I CB -0.209 37.771 38.000 -0.033 0.000 1.051 221 I HN 0.312 nan 8.210 nan 0.000 0.413 222 L N -0.491 120.482 121.223 -0.416 0.000 2.249 222 L HA 0.079 4.397 4.340 -0.038 0.000 0.207 222 L C 2.382 178.741 176.870 -0.852 0.000 1.090 222 L CA 1.025 55.497 54.840 -0.613 0.000 0.802 222 L CB -0.728 40.868 42.059 -0.772 0.000 0.947 222 L HN 0.263 nan 8.230 nan 0.000 0.453 223 G N -1.367 106.989 108.800 -0.739 0.000 2.939 223 G HA2 0.286 4.224 3.960 -0.038 0.000 0.210 223 G HA3 0.286 4.224 3.960 -0.038 0.000 0.210 223 G C 1.324 176.124 174.900 -0.167 0.000 1.160 223 G CA 0.616 45.293 45.100 -0.705 0.000 0.770 223 G HN 0.472 nan 8.290 nan 0.000 0.543 224 G N 0.184 108.900 108.800 -0.141 0.000 2.363 224 G HA2 -0.254 3.683 3.960 -0.038 0.000 0.238 224 G HA3 -0.254 3.683 3.960 -0.038 0.000 0.238 224 G C 0.358 175.247 174.900 -0.018 0.000 1.062 224 G CA 0.966 46.047 45.100 -0.031 0.000 0.629 224 G HN 1.307 nan 8.290 nan 0.000 0.514 225 K N -1.051 119.339 120.400 -0.018 0.000 2.685 225 K HA 0.571 4.868 4.320 -0.038 0.000 0.290 225 K C -1.878 174.711 176.600 -0.018 0.000 1.018 225 K CA -0.834 55.445 56.287 -0.014 0.000 0.860 225 K CB 1.145 33.652 32.500 0.011 0.000 1.498 225 K HN 0.401 nan 8.250 nan 0.000 0.390 226 N N 1.501 120.175 118.700 -0.043 0.000 2.425 226 N HA 0.404 5.122 4.740 -0.038 0.000 0.289 226 N C -2.884 172.571 175.510 -0.091 0.000 1.074 226 N CA -0.976 52.033 53.050 -0.069 0.000 0.905 226 N CB 2.013 40.426 38.487 -0.124 0.000 1.586 226 N HN 0.585 nan 8.380 nan 0.000 0.490 227 P HA 0.378 nan 4.420 nan 0.000 0.274 227 P C -1.161 176.113 177.300 -0.044 0.000 1.246 227 P CA 0.449 63.459 63.100 -0.150 0.000 0.795 227 P CB 0.229 31.738 31.700 -0.318 0.000 1.006 228 H N -1.881 117.236 119.070 0.079 0.000 3.286 228 H HA -0.090 4.446 4.556 -0.033 0.000 0.358 228 H C 0.071 175.474 175.328 0.125 0.000 1.143 228 H CA 0.269 56.382 56.048 0.108 0.000 1.147 228 H CB -2.252 27.556 29.762 0.078 0.000 1.568 228 H HN 0.580 nan 8.280 nan 0.000 0.401 229 T N -1.006 113.733 114.554 0.308 0.000 2.802 229 T HA 0.349 4.677 4.350 -0.038 0.000 0.305 229 T C 0.749 175.633 174.700 0.307 0.000 1.053 229 T CA -0.420 61.853 62.100 0.288 0.000 1.058 229 T CB 2.032 71.130 68.868 0.384 0.000 0.988 229 T HN 0.583 nan 8.240 nan 0.000 0.539 230 Q N 0.696 120.691 119.800 0.325 0.000 3.712 230 Q HA 0.363 4.680 4.340 -0.038 0.000 0.242 230 Q C -0.969 175.198 176.000 0.278 0.000 0.837 230 Q CA -0.498 55.454 55.803 0.248 0.000 0.826 230 Q CB 0.146 28.976 28.738 0.153 0.000 1.529 230 Q HN 0.835 nan 8.270 nan 0.000 0.405 231 F N -2.363 117.616 119.950 0.048 0.000 2.975 231 F HA 0.344 4.848 4.527 -0.038 0.000 0.366 231 F C 0.039 175.842 175.800 0.004 0.000 1.071 231 F CA -0.117 57.883 58.000 0.000 0.000 1.102 231 F CB 0.075 39.042 39.000 -0.055 0.000 1.176 231 F HN -0.019 nan 8.300 nan 0.000 0.545 232 T N 1.810 115.947 114.554 -0.695 0.000 2.882 232 T HA 0.716 5.044 4.350 -0.038 0.000 0.287 232 T C -0.203 174.348 174.700 -0.248 0.000 0.992 232 T CA -0.032 61.711 62.100 -0.595 0.000 1.076 232 T CB 1.967 70.479 68.868 -0.595 0.000 0.961 232 T HN 0.673 nan 8.240 nan 0.000 0.490 233 V N -0.583 119.212 119.914 -0.198 0.000 3.160 233 V HA 0.741 4.838 4.120 -0.038 0.000 0.310 233 V C -0.115 175.872 176.094 -0.178 0.000 1.181 233 V CA -1.440 60.797 62.300 -0.104 0.000 1.047 233 V CB 1.461 33.280 31.823 -0.006 0.000 1.068 233 V HN 0.798 nan 8.190 nan 0.000 0.441 234 V N 2.223 122.004 119.914 -0.221 0.000 2.540 234 V HA 0.481 4.579 4.120 -0.038 0.000 0.297 234 V C 1.690 177.515 176.094 -0.449 0.000 1.024 234 V CA 1.562 63.551 62.300 -0.518 0.000 1.105 234 V CB -0.244 30.923 31.823 -1.094 0.000 0.938 234 V HN 2.011 nan 8.190 nan 0.000 0.482 235 G N 2.783 111.350 108.800 -0.387 0.000 2.176 235 G HA2 0.101 4.039 3.960 -0.038 0.000 0.253 235 G HA3 0.101 4.039 3.960 -0.038 0.000 0.253 235 G C 0.701 175.555 174.900 -0.078 0.000 0.979 235 G CA 0.156 45.160 45.100 -0.160 0.000 0.641 235 G HN 1.975 nan 8.290 nan 0.000 0.530 236 G N -1.969 106.760 108.800 -0.118 0.000 2.374 236 G HA2 0.404 4.342 3.960 -0.038 0.000 0.067 236 G HA3 0.404 4.342 3.960 -0.038 0.000 0.067 236 G C -0.439 174.374 174.900 -0.145 0.000 1.023 236 G CA 0.527 45.564 45.100 -0.104 0.000 1.131 236 G HN 1.390 nan 8.290 nan 0.000 0.436 237 C N -0.085 119.136 119.300 -0.131 0.000 3.080 237 C HA 0.764 5.202 4.460 -0.038 0.000 0.307 237 C C 1.592 176.483 174.990 -0.166 0.000 1.311 237 C CA 0.330 59.259 59.018 -0.148 0.000 1.533 237 C CB 1.503 29.220 27.740 -0.039 0.000 1.970 237 C HN 1.237 nan 8.230 nan 0.000 0.467 238 S N -0.194 115.442 115.700 -0.107 0.000 2.511 238 S HA 0.016 4.463 4.470 -0.038 0.000 0.214 238 S C 0.348 174.847 174.600 -0.168 0.000 0.997 238 S CA 0.401 58.538 58.200 -0.106 0.000 0.908 238 S CB -0.379 62.834 63.200 0.021 0.000 0.803 238 S HN 0.726 nan 8.310 nan 0.000 0.504 239 N N 1.270 119.900 118.700 -0.116 0.000 3.124 239 N HA 0.246 4.963 4.740 -0.038 0.000 0.284 239 N C -0.046 175.392 175.510 -0.121 0.000 1.209 239 N CA -0.585 52.432 53.050 -0.054 0.000 1.149 239 N CB -0.639 37.856 38.487 0.013 0.000 1.434 239 N HN 0.293 nan 8.380 nan 0.000 0.529 240 Y N 0.446 120.766 120.300 0.034 0.000 2.207 240 Y HA -0.218 4.310 4.550 -0.037 0.000 0.287 240 Y C 2.360 178.261 175.900 0.002 0.000 1.156 240 Y CA 1.379 59.490 58.100 0.019 0.000 1.182 240 Y CB -0.176 38.297 38.460 0.020 0.000 0.979 240 Y HN 0.539 nan 8.280 nan 0.000 0.521 241 Q N 0.037 119.915 119.800 0.130 0.000 2.170 241 Q HA -0.135 4.183 4.340 -0.038 0.000 0.203 241 Q C 2.326 178.330 176.000 0.006 0.000 0.976 241 Q CA 1.367 57.206 55.803 0.060 0.000 0.858 241 Q CB -0.520 28.242 28.738 0.040 0.000 0.907 241 Q HN 0.531 nan 8.270 nan 0.000 0.433 242 G N 0.436 109.215 108.800 -0.035 0.000 2.559 242 G HA2 -0.121 3.816 3.960 -0.038 0.000 0.216 242 G HA3 -0.121 3.816 3.960 -0.038 0.000 0.216 242 G C 1.079 175.928 174.900 -0.086 0.000 1.126 242 G CA 0.250 45.287 45.100 -0.105 0.000 0.778 242 G HN 0.331 nan 8.290 nan 0.000 0.543 243 L N 1.180 122.389 121.223 -0.024 0.000 2.607 243 L HA 0.184 4.501 4.340 -0.038 0.000 0.228 243 L C 1.525 178.405 176.870 0.017 0.000 1.123 243 L CA 0.102 54.942 54.840 -0.000 0.000 0.890 243 L CB -0.154 41.928 42.059 0.038 0.000 1.103 243 L HN 0.198 nan 8.230 nan 0.000 0.468 244 T N -4.622 109.941 114.554 0.015 0.000 2.912 244 T HA 0.178 4.505 4.350 -0.038 0.000 0.280 244 T C 1.031 175.740 174.700 0.015 0.000 0.989 244 T CA -0.706 61.406 62.100 0.021 0.000 0.995 244 T CB 2.097 70.980 68.868 0.025 0.000 1.077 244 T HN -0.125 nan 8.240 nan 0.000 0.531 245 K N 0.040 120.451 120.400 0.018 0.000 2.031 245 K HA -0.102 4.196 4.320 -0.038 0.000 0.205 245 K C 1.512 178.125 176.600 0.021 0.000 1.049 245 K CA 1.529 57.828 56.287 0.020 0.000 0.939 245 K CB -0.411 32.100 32.500 0.019 0.000 0.717 245 K HN 0.610 nan 8.250 nan 0.000 0.438 246 D N -0.015 120.396 120.400 0.018 0.000 2.084 246 D HA -0.092 4.525 4.640 -0.038 0.000 0.196 246 D C -0.935 175.378 176.300 0.022 0.000 0.985 246 D CA 1.053 55.064 54.000 0.018 0.000 0.826 246 D CB -1.411 39.397 40.800 0.013 0.000 0.978 246 D HN 0.213 nan 8.370 nan 0.000 0.456 247 P HA -0.064 nan 4.420 nan 0.000 0.216 247 P C 1.687 179.012 177.300 0.041 0.000 1.150 247 P CA 0.763 63.871 63.100 0.013 0.000 0.837 247 P CB 0.018 31.707 31.700 -0.018 0.000 0.786 248 L N -1.317 119.927 121.223 0.035 0.000 2.141 248 L HA -0.121 4.196 4.340 -0.038 0.000 0.209 248 L C 2.403 179.346 176.870 0.121 0.000 1.094 248 L CA 1.300 56.190 54.840 0.083 0.000 0.763 248 L CB -0.940 41.148 42.059 0.048 0.000 0.908 248 L HN -0.033 nan 8.230 nan 0.000 0.437 249 A N 0.192 123.055 122.820 0.071 0.000 1.898 249 A HA -0.231 4.066 4.320 -0.038 0.000 0.216 249 A C 2.054 179.669 177.584 0.052 0.000 1.181 249 A CA 1.928 53.996 52.037 0.053 0.000 0.620 249 A CB -0.593 18.426 19.000 0.032 0.000 0.819 249 A HN 0.434 nan 8.150 nan 0.000 0.442 250 N N -1.381 117.354 118.700 0.057 0.000 2.188 250 N HA -0.185 4.532 4.740 -0.038 0.000 0.184 250 N C 1.528 177.087 175.510 0.081 0.000 1.018 250 N CA 1.706 54.786 53.050 0.051 0.000 0.858 250 N CB -0.510 38.002 38.487 0.041 0.000 0.989 250 N HN 0.524 nan 8.380 nan 0.000 0.426 251 Y N 0.475 120.761 120.300 -0.023 0.000 2.181 251 Y HA -0.124 4.403 4.550 -0.039 0.000 0.288 251 Y C 2.108 178.000 175.900 -0.014 0.000 1.146 251 Y CA 1.361 59.445 58.100 -0.026 0.000 1.164 251 Y CB -0.655 37.783 38.460 -0.036 0.000 0.982 251 Y HN 0.153 nan 8.280 nan 0.000 0.515 252 L N 0.615 121.845 121.223 0.011 0.000 2.017 252 L HA -0.109 4.208 4.340 -0.038 0.000 0.208 252 L C 2.446 179.259 176.870 -0.095 0.000 1.073 252 L CA 2.272 57.068 54.840 -0.074 0.000 0.745 252 L CB -1.376 40.686 42.059 0.005 0.000 0.894 252 L HN 0.257 nan 8.230 nan 0.000 0.432 253 A N -0.601 122.191 122.820 -0.047 0.000 1.877 253 A HA -0.154 4.144 4.320 -0.038 0.000 0.216 253 A C 2.268 179.817 177.584 -0.058 0.000 1.186 253 A CA 1.947 53.960 52.037 -0.041 0.000 0.620 253 A CB -0.916 18.074 19.000 -0.017 0.000 0.822 253 A HN 0.501 nan 8.150 nan 0.000 0.443 254 L N -0.342 120.840 121.223 -0.068 0.000 2.017 254 L HA -0.186 4.131 4.340 -0.038 0.000 0.208 254 L C 2.889 179.694 176.870 -0.109 0.000 1.073 254 L CA 1.581 56.377 54.840 -0.073 0.000 0.745 254 L CB -0.519 41.506 42.059 -0.056 0.000 0.894 254 L HN 0.334 nan 8.230 nan 0.000 0.432 255 S N -0.314 115.265 115.700 -0.202 0.000 2.383 255 S HA -0.220 4.227 4.470 -0.038 0.000 0.229 255 S C 1.949 176.481 174.600 -0.114 0.000 1.030 255 S CA 1.397 59.470 58.200 -0.212 0.000 1.002 255 S CB -0.176 62.798 63.200 -0.376 0.000 0.829 255 S HN 0.330 nan 8.310 nan 0.000 0.467 256 K N 0.958 121.299 120.400 -0.098 0.000 2.097 256 K HA -0.059 4.239 4.320 -0.038 0.000 0.205 256 K C 2.227 178.810 176.600 -0.028 0.000 1.050 256 K CA 1.154 57.405 56.287 -0.060 0.000 0.938 256 K CB -0.069 32.399 32.500 -0.054 0.000 0.718 256 K HN 0.414 nan 8.250 nan 0.000 0.442 257 E N 0.127 120.312 120.200 -0.024 0.000 2.072 257 E HA -0.162 4.165 4.350 -0.038 0.000 0.191 257 E C 1.996 178.616 176.600 0.034 0.000 0.985 257 E CA 1.203 57.605 56.400 0.002 0.000 0.801 257 E CB 0.039 29.733 29.700 -0.010 0.000 0.750 257 E HN 0.036 nan 8.360 nan 0.000 0.452 258 V N 0.861 120.784 119.914 0.016 0.000 2.343 258 V HA -0.295 3.802 4.120 -0.038 0.000 0.247 258 V C 2.361 178.522 176.094 0.112 0.000 1.051 258 V CA 1.505 63.839 62.300 0.057 0.000 1.036 258 V CB -0.377 31.463 31.823 0.030 0.000 0.654 258 V HN 0.459 nan 8.190 nan 0.000 0.451 259 c N -0.822 117.809 118.600 0.051 0.000 2.446 259 c HA -0.120 4.428 4.570 -0.038 0.000 0.279 259 c C 2.758 176.869 174.090 0.035 0.000 1.366 259 c CA 0.970 57.323 56.329 0.040 0.000 1.763 259 c CB -0.900 41.601 42.510 -0.015 0.000 1.929 259 c HN 0.655 nan 8.230 nan 0.000 0.509 260 Q N 0.008 119.831 119.800 0.038 0.000 2.050 260 Q HA -0.239 4.078 4.340 -0.038 0.000 0.202 260 Q C 2.029 178.061 176.000 0.052 0.000 0.980 260 Q CA 1.778 57.597 55.803 0.027 0.000 0.840 260 Q CB -0.332 28.423 28.738 0.028 0.000 0.898 260 Q HN 0.658 nan 8.270 nan 0.000 0.424 261 F N 0.151 120.081 119.950 -0.033 0.000 2.171 261 F HA -0.201 4.303 4.527 -0.038 0.000 0.300 261 F C 1.949 177.755 175.800 0.011 0.000 1.090 261 F CA 1.163 59.141 58.000 -0.037 0.000 1.293 261 F CB -0.157 38.820 39.000 -0.039 0.000 1.013 261 F HN -0.084 nan 8.300 nan 0.000 0.486 262 V N 0.689 120.696 119.914 0.156 0.000 2.287 262 V HA -0.347 3.751 4.120 -0.038 0.000 0.248 262 V C 2.116 178.181 176.094 -0.049 0.000 1.053 262 V CA 2.276 64.651 62.300 0.125 0.000 1.027 262 V CB -0.710 31.209 31.823 0.160 0.000 0.646 262 V HN 0.391 nan 8.190 nan 0.000 0.447 263 N N -0.547 118.107 118.700 -0.077 0.000 2.354 263 N HA -0.076 4.642 4.740 -0.038 0.000 0.179 263 N C 1.812 177.232 175.510 -0.149 0.000 1.021 263 N CA 0.919 53.898 53.050 -0.118 0.000 0.887 263 N CB 0.056 38.486 38.487 -0.094 0.000 0.974 263 N HN 0.601 nan 8.380 nan 0.000 0.437 264 E N -0.869 119.220 120.200 -0.185 0.000 2.276 264 E HA 0.092 4.420 4.350 -0.038 0.000 0.193 264 E C 1.109 177.516 176.600 -0.322 0.000 0.983 264 E CA 0.358 56.631 56.400 -0.212 0.000 0.861 264 E CB 0.463 30.049 29.700 -0.189 0.000 0.817 264 E HN 0.275 nan 8.360 nan 0.000 0.485 265 C N -0.988 118.018 119.300 -0.491 0.000 2.485 265 C HA 0.103 4.540 4.460 -0.038 0.000 0.445 265 C C 2.151 177.024 174.990 -0.194 0.000 1.404 265 C CA -0.490 58.142 59.018 -0.643 0.000 2.577 265 C CB -0.753 26.075 27.740 -1.521 0.000 2.780 265 C HN 0.446 nan 8.230 nan 0.000 0.574 266 Y N 2.934 123.044 120.300 -0.316 0.000 2.089 266 Y HA -0.081 4.446 4.550 -0.038 0.000 0.282 266 Y C 2.196 177.857 175.900 -0.399 0.000 1.139 266 Y CA 1.537 59.486 58.100 -0.251 0.000 1.123 266 Y CB -0.894 37.479 38.460 -0.146 0.000 0.980 266 Y HN 0.135 nan 8.280 nan 0.000 0.493 267 I N 0.942 121.304 120.570 -0.348 0.000 2.142 267 I HA -0.203 3.944 4.170 -0.038 0.000 0.240 267 I C -0.294 175.655 176.117 -0.279 0.000 1.078 267 I CA 1.459 62.492 61.300 -0.445 0.000 1.343 267 I CB -2.854 34.923 38.000 -0.372 0.000 1.046 267 I HN 0.155 nan 8.210 nan 0.000 0.405 268 P HA -0.130 nan 4.420 nan 0.000 0.215 268 P C 1.173 178.453 177.300 -0.033 0.000 1.153 268 P CA 1.492 64.537 63.100 -0.092 0.000 0.853 268 P CB 0.015 31.682 31.700 -0.056 0.000 0.788 269 D N -0.933 119.478 120.400 0.018 0.000 2.097 269 D HA -0.138 4.480 4.640 -0.038 0.000 0.195 269 D C 1.877 178.192 176.300 0.026 0.000 0.989 269 D CA 0.877 54.954 54.000 0.128 0.000 0.827 269 D CB -0.983 40.030 40.800 0.354 0.000 0.966 269 D HN 0.002 nan 8.370 nan 0.000 0.456 270 L N 0.784 121.856 121.223 -0.251 0.000 2.013 270 L HA -0.156 4.162 4.340 -0.038 0.000 0.212 270 L C 2.159 178.914 176.870 -0.192 0.000 1.073 270 L CA 1.559 56.187 54.840 -0.353 0.000 0.753 270 L CB -0.731 40.951 42.059 -0.629 0.000 0.890 270 L HN 0.051 nan 8.230 nan 0.000 0.432 271 L N -1.088 120.030 121.223 -0.174 0.000 2.141 271 L HA -0.122 4.195 4.340 -0.038 0.000 0.209 271 L C 2.593 179.433 176.870 -0.050 0.000 1.094 271 L CA 0.919 55.684 54.840 -0.126 0.000 0.763 271 L CB -0.852 41.128 42.059 -0.133 0.000 0.908 271 L HN 0.375 nan 8.230 nan 0.000 0.437 272 A N -0.195 122.634 122.820 0.015 0.000 1.873 272 A HA -0.128 4.169 4.320 -0.038 0.000 0.215 272 A C 2.343 180.079 177.584 0.252 0.000 1.186 272 A CA 1.538 53.655 52.037 0.133 0.000 0.616 272 A CB -0.767 18.343 19.000 0.184 0.000 0.823 272 A HN 0.148 nan 8.150 nan 0.000 0.442 273 V N -0.003 120.010 119.914 0.165 0.000 2.287 273 V HA -0.274 3.823 4.120 -0.038 0.000 0.248 273 V C 3.071 179.238 176.094 0.122 0.000 1.053 273 V CA 2.047 64.439 62.300 0.154 0.000 1.027 273 V CB -1.212 30.530 31.823 -0.136 0.000 0.646 273 V HN 0.615 nan 8.190 nan 0.000 0.447 274 A N 0.332 123.125 122.820 -0.047 0.000 1.933 274 A HA -0.099 4.198 4.320 -0.038 0.000 0.218 274 A C 2.399 180.001 177.584 0.029 0.000 1.175 274 A CA 1.899 53.900 52.037 -0.059 0.000 0.628 274 A CB -1.148 17.782 19.000 -0.116 0.000 0.814 274 A HN 0.548 nan 8.150 nan 0.000 0.444 275 G N -1.395 107.402 108.800 -0.005 0.000 2.422 275 G HA2 -0.148 3.789 3.960 -0.038 0.000 0.218 275 G HA3 -0.148 3.789 3.960 -0.038 0.000 0.218 275 G C 1.273 176.081 174.900 -0.153 0.000 1.146 275 G CA 1.072 46.101 45.100 -0.118 0.000 0.769 275 G HN 0.462 nan 8.290 nan 0.000 0.547 276 F N -1.177 118.799 119.950 0.043 0.000 2.512 276 F HA 0.266 4.770 4.527 -0.038 0.000 0.296 276 F C 0.988 176.787 175.800 -0.001 0.000 1.110 276 F CA 0.245 58.237 58.000 -0.014 0.000 1.446 276 F CB 0.182 39.134 39.000 -0.079 0.000 1.092 276 F HN 0.071 nan 8.300 nan 0.000 0.554 277 Y N -0.417 120.088 120.300 0.341 0.000 2.774 277 Y HA 0.233 4.761 4.550 -0.037 0.000 0.305 277 Y C 1.515 177.624 175.900 0.348 0.000 1.067 277 Y CA -0.715 57.626 58.100 0.402 0.000 1.304 277 Y CB -0.281 38.265 38.460 0.144 0.000 1.209 277 Y HN -0.117 nan 8.280 nan 0.000 0.543 278 K N 0.808 121.406 120.400 0.330 0.000 2.211 278 K HA -0.204 4.093 4.320 -0.038 0.000 0.204 278 K C 1.480 178.230 176.600 0.251 0.000 1.047 278 K CA 1.880 58.295 56.287 0.215 0.000 0.935 278 K CB 0.095 32.656 32.500 0.102 0.000 0.728 278 K HN 0.537 nan 8.250 nan 0.000 0.452 279 D N -0.645 119.948 120.400 0.322 0.000 2.218 279 D HA -0.208 4.410 4.640 -0.038 0.000 0.204 279 D C 1.192 177.599 176.300 0.177 0.000 0.976 279 D CA 0.908 55.046 54.000 0.230 0.000 0.853 279 D CB -0.782 40.158 40.800 0.234 0.000 0.939 279 D HN 0.293 nan 8.370 nan 0.000 0.481 280 W N 1.488 122.947 121.300 0.266 0.000 2.825 280 W HA 0.294 4.931 4.660 -0.039 0.000 0.243 280 W C 2.366 178.988 176.519 0.172 0.000 1.293 280 W CA 0.771 58.265 57.345 0.247 0.000 1.403 280 W CB -0.181 29.485 29.460 0.342 0.000 1.134 280 W HN 0.121 nan 8.180 nan 0.000 0.666 281 G N -0.385 108.577 108.800 0.271 0.000 2.848 281 G HA2 0.054 3.992 3.960 -0.038 0.000 0.208 281 G HA3 0.054 3.992 3.960 -0.038 0.000 0.208 281 G C 1.422 176.398 174.900 0.128 0.000 1.152 281 G CA 0.728 45.931 45.100 0.173 0.000 0.789 281 G HN 0.338 nan 8.290 nan 0.000 0.531 282 G N -0.225 108.628 108.800 0.089 0.000 3.377 282 G HA2 0.445 4.383 3.960 -0.038 0.000 0.257 282 G HA3 0.445 4.383 3.960 -0.038 0.000 0.257 282 G C 0.034 174.934 174.900 -0.002 0.000 1.038 282 G CA -0.311 44.815 45.100 0.043 0.000 0.809 282 G HN 0.309 nan 8.290 nan 0.000 0.526 283 I N 0.065 120.628 120.570 -0.011 0.000 2.509 283 I HA 0.528 4.675 4.170 -0.038 0.000 0.293 283 I C 0.982 177.159 176.117 0.100 0.000 1.020 283 I CA -0.396 60.855 61.300 -0.082 0.000 1.088 283 I CB 2.147 39.852 38.000 -0.492 0.000 1.267 283 I HN 0.146 nan 8.210 nan 0.000 0.430 284 G N 3.839 112.708 108.800 0.114 0.000 2.149 284 G HA2 -0.156 3.781 3.960 -0.038 0.000 0.235 284 G HA3 -0.156 3.781 3.960 -0.038 0.000 0.235 284 G C 0.317 175.355 174.900 0.231 0.000 1.018 284 G CA -0.113 45.114 45.100 0.212 0.000 0.728 284 G HN 1.033 nan 8.290 nan 0.000 0.508 285 G N -0.500 108.414 108.800 0.189 0.000 2.476 285 G HA2 0.797 4.734 3.960 -0.038 0.000 0.269 285 G HA3 0.797 4.734 3.960 -0.038 0.000 0.269 285 G C 0.370 175.374 174.900 0.173 0.000 1.195 285 G CA 0.880 46.110 45.100 0.217 0.000 0.843 285 G HN 1.402 nan 8.290 nan 0.000 0.545 286 T N -2.356 112.304 114.554 0.177 0.000 2.773 286 T HA 0.635 4.962 4.350 -0.038 0.000 0.278 286 T C 0.737 175.387 174.700 -0.083 0.000 1.011 286 T CA -0.239 61.888 62.100 0.044 0.000 1.014 286 T CB 1.812 70.708 68.868 0.047 0.000 1.293 286 T HN 0.247 nan 8.240 nan 0.000 0.554 287 S N 0.065 115.631 115.700 -0.225 0.000 2.575 287 S HA 0.301 4.748 4.470 -0.038 0.000 0.230 287 S C 0.118 174.474 174.600 -0.406 0.000 1.062 287 S CA -0.361 57.679 58.200 -0.266 0.000 0.913 287 S CB 0.036 63.137 63.200 -0.165 0.000 0.837 287 S HN 0.726 nan 8.310 nan 0.000 0.487 288 N N 1.117 119.503 118.700 -0.522 0.000 2.362 288 N HA 0.491 5.209 4.740 -0.038 0.000 0.298 288 N C -1.599 173.505 175.510 -0.676 0.000 1.048 288 N CA -0.197 52.593 53.050 -0.433 0.000 0.858 288 N CB 1.118 39.488 38.487 -0.196 0.000 1.218 288 N HN 0.150 nan 8.380 nan 0.000 0.488 289 Y N 0.479 120.739 120.300 -0.066 0.000 2.442 289 Y HA 0.564 5.090 4.550 -0.039 0.000 0.344 289 Y C -0.407 175.372 175.900 -0.202 0.000 0.976 289 Y CA -1.075 56.976 58.100 -0.083 0.000 1.040 289 Y CB 1.972 40.437 38.460 0.009 0.000 1.228 289 Y HN 0.360 nan 8.280 nan 0.000 0.451 290 L N 2.630 123.755 121.223 -0.162 0.000 2.408 290 L HA 1.021 5.339 4.340 -0.038 0.000 0.268 290 L C -1.350 175.299 176.870 -0.369 0.000 0.986 290 L CA -0.563 54.046 54.840 -0.384 0.000 0.820 290 L CB 1.886 43.498 42.059 -0.746 0.000 1.303 290 L HN 0.708 nan 8.230 nan 0.000 0.411 291 A N 3.243 125.874 122.820 -0.315 0.000 2.486 291 A HA 0.656 4.953 4.320 -0.038 0.000 0.300 291 A C -0.667 176.823 177.584 -0.158 0.000 1.048 291 A CA -0.430 51.444 52.037 -0.271 0.000 0.696 291 A CB 0.788 19.736 19.000 -0.087 0.000 1.278 291 A HN 0.630 nan 8.150 nan 0.000 0.405 292 F N 1.570 121.509 119.950 -0.018 0.000 2.789 292 F HA 0.404 4.904 4.527 -0.044 0.000 0.300 292 F C 1.689 177.563 175.800 0.123 0.000 1.132 292 F CA 0.330 58.353 58.000 0.039 0.000 1.404 292 F CB -0.603 38.401 39.000 0.007 0.000 1.114 292 F HN 1.176 nan 8.300 nan 0.000 0.584 293 G N 0.911 109.848 108.800 0.228 0.000 2.755 293 G HA2 -0.006 3.931 3.960 -0.038 0.000 0.686 293 G HA3 -0.006 3.931 3.960 -0.038 0.000 0.686 293 G C -0.890 174.087 174.900 0.129 0.000 1.427 293 G CA -0.562 44.627 45.100 0.148 0.000 0.873 293 G HN 0.281 nan 8.290 nan 0.000 0.580 294 E N -0.887 119.289 120.200 -0.039 0.000 2.433 294 E HA 0.750 5.078 4.350 -0.038 0.000 0.278 294 E C 0.006 176.309 176.600 -0.496 0.000 0.976 294 E CA -0.684 55.478 56.400 -0.396 0.000 0.793 294 E CB 0.590 29.858 29.700 -0.721 0.000 1.311 294 E HN 1.541 nan 8.360 nan 0.000 0.460 295 F N -0.834 118.932 119.950 -0.307 0.000 2.975 295 F HA -0.096 4.410 4.527 -0.035 0.000 0.319 295 F C 0.074 175.707 175.800 -0.279 0.000 0.976 295 F CA 0.479 58.219 58.000 -0.434 0.000 1.072 295 F CB -2.092 36.515 39.000 -0.654 0.000 1.165 295 F HN 0.431 nan 8.300 nan 0.000 0.758 296 A N 0.222 122.929 122.820 -0.188 0.000 2.388 296 A HA 0.575 4.873 4.320 -0.038 0.000 0.257 296 A C 1.394 178.933 177.584 -0.074 0.000 1.095 296 A CA 0.226 52.167 52.037 -0.161 0.000 0.791 296 A CB 0.410 19.248 19.000 -0.271 0.000 1.029 296 A HN 0.722 nan 8.150 nan 0.000 0.489 297 T N -1.462 113.075 114.554 -0.028 0.000 3.088 297 T HA 0.094 4.422 4.350 -0.038 0.000 0.259 297 T C 0.084 174.780 174.700 -0.007 0.000 1.122 297 T CA 1.004 63.103 62.100 -0.002 0.000 1.095 297 T CB -0.027 68.860 68.868 0.032 0.000 0.930 297 T HN 0.573 nan 8.240 nan 0.000 0.508 298 D N 0.672 121.061 120.400 -0.017 0.000 2.386 298 D HA 0.234 4.852 4.640 -0.038 0.000 0.247 298 D C -1.112 175.185 176.300 -0.004 0.000 1.336 298 D CA -0.401 53.595 54.000 -0.007 0.000 0.976 298 D CB 1.278 42.079 40.800 0.001 0.000 1.257 298 D HN -0.096 nan 8.370 nan 0.000 0.570 299 D N 1.442 121.843 120.400 0.001 0.000 2.525 299 D HA -0.003 4.615 4.640 -0.038 0.000 0.229 299 D C 1.582 177.878 176.300 -0.006 0.000 1.202 299 D CA 0.152 54.163 54.000 0.019 0.000 0.828 299 D CB 0.588 41.397 40.800 0.015 0.000 1.008 299 D HN 0.377 nan 8.370 nan 0.000 0.493 300 S N -0.603 115.094 115.700 -0.005 0.000 2.474 300 S HA -0.053 4.394 4.470 -0.038 0.000 0.235 300 S C 0.998 175.587 174.600 -0.019 0.000 0.997 300 S CA 0.150 58.343 58.200 -0.012 0.000 0.949 300 S CB -0.021 63.178 63.200 -0.002 0.000 0.766 300 S HN 0.191 nan 8.310 nan 0.000 0.517 301 S N -0.931 114.760 115.700 -0.016 0.000 2.588 301 S HA 0.557 5.005 4.470 -0.038 0.000 0.269 301 S C -2.966 171.617 174.600 -0.029 0.000 1.157 301 S CA -1.197 56.987 58.200 -0.028 0.000 0.824 301 S CB 1.261 64.454 63.200 -0.011 0.000 1.126 301 S HN -0.039 nan 8.310 nan 0.000 0.464 302 P HA -0.052 nan 4.420 nan 0.000 0.215 302 P C 0.932 178.222 177.300 -0.016 0.000 1.153 302 P CA 1.513 64.553 63.100 -0.100 0.000 0.853 302 P CB -0.087 31.509 31.700 -0.174 0.000 0.788 303 E N -0.034 120.165 120.200 -0.002 0.000 2.085 303 E HA -0.173 4.154 4.350 -0.038 0.000 0.194 303 E C 2.003 178.624 176.600 0.035 0.000 0.994 303 E CA 1.153 57.567 56.400 0.024 0.000 0.801 303 E CB -0.625 29.090 29.700 0.025 0.000 0.743 303 E HN 0.143 nan 8.360 nan 0.000 0.453 304 K N -0.015 120.403 120.400 0.030 0.000 2.057 304 K HA -0.162 4.135 4.320 -0.038 0.000 0.207 304 K C 2.192 178.810 176.600 0.030 0.000 1.049 304 K CA 1.573 57.875 56.287 0.026 0.000 0.931 304 K CB -0.616 31.894 32.500 0.017 0.000 0.714 304 K HN 0.330 nan 8.250 nan 0.000 0.440 305 H N 1.091 120.135 119.070 -0.044 0.000 2.289 305 H HA -0.077 4.458 4.556 -0.035 0.000 0.296 305 H C 2.102 177.418 175.328 -0.020 0.000 1.091 305 H CA 2.136 58.153 56.048 -0.051 0.000 1.274 305 H CB -0.214 29.490 29.762 -0.095 0.000 1.364 305 H HN 0.021 nan 8.280 nan 0.000 0.490 306 L N -0.289 121.009 121.223 0.125 0.000 2.042 306 L HA -0.216 4.102 4.340 -0.038 0.000 0.210 306 L C 2.861 179.748 176.870 0.028 0.000 1.076 306 L CA 1.145 56.044 54.840 0.097 0.000 0.749 306 L CB -0.635 41.486 42.059 0.104 0.000 0.893 306 L HN 0.492 nan 8.230 nan 0.000 0.432 307 A N -0.632 122.200 122.820 0.019 0.000 1.968 307 A HA -0.138 4.160 4.320 -0.038 0.000 0.217 307 A C 2.147 179.731 177.584 -0.000 0.000 1.169 307 A CA 1.933 53.980 52.037 0.016 0.000 0.638 307 A CB -0.511 18.502 19.000 0.022 0.000 0.812 307 A HN 0.501 nan 8.150 nan 0.000 0.446 308 T N -3.939 110.595 114.554 -0.034 0.000 3.091 308 T HA 0.272 4.599 4.350 -0.038 0.000 0.277 308 T C 0.351 175.021 174.700 -0.050 0.000 0.996 308 T CA 0.315 62.400 62.100 -0.024 0.000 0.897 308 T CB -0.210 68.649 68.868 -0.015 0.000 1.109 308 T HN 0.058 nan 8.240 nan 0.000 0.534 309 S N 2.655 118.279 115.700 -0.127 0.000 2.575 309 S HA 0.053 4.501 4.470 -0.038 0.000 0.295 309 S C 1.306 175.956 174.600 0.082 0.000 1.267 309 S CA -0.238 57.888 58.200 -0.123 0.000 1.074 309 S CB 0.775 63.850 63.200 -0.209 0.000 0.829 309 S HN 0.521 nan 8.310 nan 0.000 0.497 310 Q N 1.467 121.383 119.800 0.192 0.000 2.167 310 Q HA -0.022 4.295 4.340 -0.038 0.000 0.202 310 Q C -0.348 176.016 176.000 0.607 0.000 0.970 310 Q CA 0.878 56.899 55.803 0.363 0.000 0.855 310 Q CB 0.032 29.032 28.738 0.436 0.000 0.911 310 Q HN 0.591 nan 8.270 nan 0.000 0.438 311 F N 2.495 122.624 119.950 0.298 0.000 2.368 311 F HA 0.261 4.765 4.527 -0.038 0.000 0.362 311 F C -1.886 173.957 175.800 0.072 0.000 1.137 311 F CA -3.774 54.374 58.000 0.246 0.000 1.161 311 F CB 0.161 39.393 39.000 0.387 0.000 1.265 311 F HN -0.044 nan 8.300 nan 0.000 0.530 312 P HA 0.083 nan 4.420 nan 0.000 0.272 312 P C -0.137 177.190 177.300 0.045 0.000 1.230 312 P CA -0.129 63.012 63.100 0.068 0.000 0.788 312 P CB 1.064 32.778 31.700 0.023 0.000 0.949 313 S N 0.215 115.945 115.700 0.050 0.000 2.669 313 S HA 0.828 5.275 4.470 -0.038 0.000 0.270 313 S C 0.384 175.003 174.600 0.031 0.000 1.225 313 S CA 0.079 58.317 58.200 0.064 0.000 0.991 313 S CB 0.700 63.975 63.200 0.124 0.000 0.987 313 S HN 0.918 nan 8.310 nan 0.000 0.552 314 G N -1.133 107.675 108.800 0.014 0.000 2.339 314 G HA2 0.428 4.366 3.960 -0.038 0.000 0.295 314 G HA3 0.428 4.366 3.960 -0.038 0.000 0.295 314 G C -1.978 172.886 174.900 -0.060 0.000 1.310 314 G CA -0.299 44.799 45.100 -0.003 0.000 0.870 314 G HN 1.379 nan 8.290 nan 0.000 0.559 315 V N 0.640 120.526 119.914 -0.047 0.000 2.524 315 V HA 0.562 4.659 4.120 -0.038 0.000 0.297 315 V C -0.250 175.837 176.094 -0.010 0.000 1.035 315 V CA -0.461 61.782 62.300 -0.096 0.000 0.867 315 V CB 1.440 33.165 31.823 -0.164 0.000 1.004 315 V HN 0.698 nan 8.190 nan 0.000 0.426 316 I N 3.540 124.126 120.570 0.027 0.000 2.404 316 I HA 0.606 4.753 4.170 -0.038 0.000 0.293 316 I C 0.019 176.166 176.117 0.049 0.000 0.992 316 I CA -0.115 61.230 61.300 0.075 0.000 1.149 316 I CB 2.304 40.399 38.000 0.158 0.000 1.315 316 I HN 0.543 nan 8.210 nan 0.000 0.446 317 T N 3.290 117.861 114.554 0.029 0.000 2.841 317 T HA 0.449 4.776 4.350 -0.038 0.000 0.283 317 T C 0.603 175.292 174.700 -0.018 0.000 1.000 317 T CA -0.185 61.916 62.100 0.002 0.000 0.977 317 T CB 1.695 70.582 68.868 0.030 0.000 0.979 317 T HN 1.001 nan 8.240 nan 0.000 0.446 318 G N 2.702 111.471 108.800 -0.052 0.000 2.321 318 G HA2 -0.361 3.577 3.960 -0.038 0.000 0.287 318 G HA3 -0.361 3.577 3.960 -0.038 0.000 0.287 318 G C 0.550 175.390 174.900 -0.101 0.000 1.018 318 G CA 0.647 45.704 45.100 -0.072 0.000 0.855 318 G HN 0.902 nan 8.290 nan 0.000 0.507 319 R N -1.781 118.651 120.500 -0.113 0.000 3.875 319 R HA -0.200 4.117 4.340 -0.038 0.000 0.321 319 R C 0.109 176.351 176.300 -0.097 0.000 1.196 319 R CA 1.222 57.209 56.100 -0.187 0.000 0.868 319 R CB -1.464 28.540 30.300 -0.493 0.000 1.333 319 R HN 0.510 nan 8.270 nan 0.000 0.522 320 D N 1.066 121.443 120.400 -0.037 0.000 2.422 320 D HA 0.128 4.745 4.640 -0.038 0.000 0.227 320 D C 1.150 177.455 176.300 0.008 0.000 1.190 320 D CA -0.189 53.804 54.000 -0.011 0.000 0.905 320 D CB 0.477 41.275 40.800 -0.003 0.000 1.034 320 D HN 0.236 nan 8.370 nan 0.000 0.507 321 L N 2.347 123.580 121.223 0.017 0.000 2.552 321 L HA 0.124 4.441 4.340 -0.038 0.000 0.227 321 L C 2.125 179.015 176.870 0.035 0.000 1.146 321 L CA 0.432 55.296 54.840 0.041 0.000 0.858 321 L CB -0.011 42.105 42.059 0.095 0.000 0.969 321 L HN 0.388 nan 8.230 nan 0.000 0.451 322 G N -0.180 108.635 108.800 0.024 0.000 2.813 322 G HA2 -0.115 3.823 3.960 -0.038 0.000 0.209 322 G HA3 -0.115 3.823 3.960 -0.038 0.000 0.209 322 G C 0.916 175.826 174.900 0.016 0.000 1.150 322 G CA 0.028 45.138 45.100 0.016 0.000 0.785 322 G HN 0.135 nan 8.290 nan 0.000 0.535 323 K N 1.084 121.496 120.400 0.020 0.000 2.827 323 K HA 0.365 4.663 4.320 -0.038 0.000 0.186 323 K C -1.093 175.525 176.600 0.030 0.000 1.093 323 K CA -0.313 55.989 56.287 0.024 0.000 0.993 323 K CB 1.306 33.822 32.500 0.025 0.000 1.199 323 K HN -0.077 nan 8.250 nan 0.000 0.598 324 V N 3.330 123.260 119.914 0.027 0.000 2.455 324 V HA 0.124 4.222 4.120 -0.038 0.000 0.273 324 V C 0.185 176.301 176.094 0.037 0.000 1.045 324 V CA -0.311 62.007 62.300 0.029 0.000 0.976 324 V CB 0.923 32.758 31.823 0.020 0.000 0.993 324 V HN 0.527 nan 8.190 nan 0.000 0.475 325 D N 3.292 123.719 120.400 0.046 0.000 2.253 325 D HA 0.258 4.875 4.640 -0.038 0.000 0.249 325 D C 0.113 176.455 176.300 0.070 0.000 1.049 325 D CA -0.392 53.648 54.000 0.067 0.000 0.929 325 D CB 0.803 41.662 40.800 0.098 0.000 1.176 325 D HN 0.435 nan 8.370 nan 0.000 0.437 326 N N -0.118 118.633 118.700 0.085 0.000 2.441 326 N HA 0.039 4.756 4.740 -0.038 0.000 0.251 326 N C -0.286 175.310 175.510 0.143 0.000 1.242 326 N CA -0.154 52.955 53.050 0.098 0.000 0.898 326 N CB 0.674 39.218 38.487 0.096 0.000 1.100 326 N HN 0.099 nan 8.380 nan 0.000 0.443 327 V N 1.427 121.432 119.914 0.151 0.000 2.479 327 V HA -0.039 4.059 4.120 -0.038 0.000 0.281 327 V C 0.635 176.896 176.094 0.277 0.000 1.031 327 V CA -0.134 62.300 62.300 0.223 0.000 1.038 327 V CB 0.459 32.429 31.823 0.245 0.000 0.981 327 V HN 0.530 nan 8.190 nan 0.000 0.478 328 D N 4.759 125.403 120.400 0.408 0.000 2.428 328 D HA 0.235 4.852 4.640 -0.038 0.000 0.221 328 D C 0.888 177.421 176.300 0.388 0.000 1.123 328 D CA -0.202 53.990 54.000 0.319 0.000 0.869 328 D CB 1.229 42.167 40.800 0.229 0.000 1.032 328 D HN 0.459 nan 8.370 nan 0.000 0.506 329 L N 2.717 124.140 121.223 0.333 0.000 2.275 329 L HA 0.018 4.335 4.340 -0.038 0.000 0.215 329 L C 2.273 179.441 176.870 0.497 0.000 1.119 329 L CA 0.884 55.984 54.840 0.434 0.000 0.790 329 L CB 0.016 42.283 42.059 0.346 0.000 0.919 329 L HN 0.445 nan 8.230 nan 0.000 0.443 330 G N -0.609 108.380 108.800 0.316 0.000 2.572 330 G HA2 -0.051 3.886 3.960 -0.038 0.000 0.216 330 G HA3 -0.051 3.886 3.960 -0.038 0.000 0.216 330 G C 1.569 176.604 174.900 0.225 0.000 1.133 330 G CA 0.618 45.838 45.100 0.201 0.000 0.791 330 G HN 0.432 nan 8.290 nan 0.000 0.538 331 A N 0.019 122.942 122.820 0.171 0.000 2.218 331 A HA 0.433 4.730 4.320 -0.038 0.000 0.209 331 A C 0.978 178.628 177.584 0.110 0.000 1.168 331 A CA -0.298 51.742 52.037 0.006 0.000 0.804 331 A CB -0.077 18.675 19.000 -0.414 0.000 0.834 331 A HN 0.313 nan 8.150 nan 0.000 0.482 332 I N 1.173 121.914 120.570 0.286 0.000 2.556 332 I HA 0.296 4.443 4.170 -0.038 0.000 0.284 332 I C -0.074 176.096 176.117 0.087 0.000 1.114 332 I CA 0.031 61.493 61.300 0.269 0.000 1.418 332 I CB 0.178 38.377 38.000 0.331 0.000 1.394 332 I HN 0.514 nan 8.210 nan 0.000 0.552 333 Y N 3.290 123.564 120.300 -0.043 0.000 2.670 333 Y HA 0.681 5.207 4.550 -0.040 0.000 0.334 333 Y C -1.345 174.435 175.900 -0.200 0.000 1.185 333 Y CA -1.404 56.602 58.100 -0.158 0.000 1.053 333 Y CB 1.111 39.526 38.460 -0.075 0.000 1.298 333 Y HN 0.431 nan 8.280 nan 0.000 0.459 334 E N 1.429 121.630 120.200 0.002 0.000 2.234 334 E HA 0.318 4.645 4.350 -0.038 0.000 0.266 334 E C -1.582 175.047 176.600 0.049 0.000 0.877 334 E CA -1.064 55.273 56.400 -0.104 0.000 0.758 334 E CB 2.004 31.587 29.700 -0.194 0.000 1.170 334 E HN 0.517 nan 8.360 nan 0.000 0.415 335 D N 1.160 121.580 120.400 0.034 0.000 2.277 335 D HA 0.200 4.817 4.640 -0.038 0.000 0.250 335 D C 0.595 176.885 176.300 -0.015 0.000 1.032 335 D CA -0.309 53.720 54.000 0.049 0.000 0.947 335 D CB 2.067 42.926 40.800 0.097 0.000 1.159 335 D HN 0.290 nan 8.370 nan 0.000 0.460 336 V N -1.400 118.511 119.914 -0.004 0.000 3.398 336 V HA 0.186 4.283 4.120 -0.038 0.000 0.298 336 V C 1.669 177.771 176.094 0.013 0.000 1.496 336 V CA -0.248 62.064 62.300 0.020 0.000 1.044 336 V CB 0.101 31.948 31.823 0.040 0.000 0.880 336 V HN 0.412 nan 8.190 nan 0.000 0.443 337 K N 0.698 121.068 120.400 -0.050 0.000 2.089 337 K HA -0.186 4.111 4.320 -0.038 0.000 0.210 337 K C 1.203 177.508 176.600 -0.492 0.000 1.048 337 K CA 2.604 58.751 56.287 -0.233 0.000 0.926 337 K CB -0.250 32.081 32.500 -0.281 0.000 0.714 337 K HN 0.659 nan 8.250 nan 0.000 0.448 338 Y N 0.103 120.273 120.300 -0.217 0.000 2.571 338 Y HA 0.251 4.777 4.550 -0.041 0.000 0.275 338 Y C 0.005 175.583 175.900 -0.536 0.000 1.179 338 Y CA -0.542 57.331 58.100 -0.378 0.000 1.242 338 Y CB 0.890 39.179 38.460 -0.285 0.000 1.126 338 Y HN -0.120 nan 8.280 nan 0.000 0.524 339 S N -1.236 114.344 115.700 -0.200 0.000 2.648 339 S HA 0.241 4.688 4.470 -0.038 0.000 0.305 339 S C -0.673 173.806 174.600 -0.202 0.000 1.094 339 S CA -0.795 57.264 58.200 -0.236 0.000 0.983 339 S CB 0.979 64.257 63.200 0.129 0.000 1.101 339 S HN 0.268 nan 8.310 nan 0.000 0.514 340 W N 2.842 123.899 121.300 -0.405 0.000 1.395 340 W HA 0.332 4.961 4.660 -0.051 0.000 0.451 340 W C -0.973 175.035 176.519 -0.853 0.000 0.619 340 W CA -0.491 56.380 57.345 -0.790 0.000 2.212 340 W CB -1.376 27.163 29.460 -1.535 0.000 1.537 340 W HN 0.553 nan 8.180 nan 0.000 0.275 341 Y N -0.027 120.267 120.300 -0.010 0.000 2.634 341 Y HA 0.610 5.121 4.550 -0.066 0.000 0.340 341 Y C 0.575 176.456 175.900 -0.032 0.000 1.058 341 Y CA -1.772 56.333 58.100 0.009 0.000 1.081 341 Y CB 0.210 38.694 38.460 0.041 0.000 1.295 341 Y HN -0.045 nan 8.280 nan 0.000 0.487 342 A N 2.145 125.056 122.820 0.151 0.000 2.406 342 A HA 0.380 4.677 4.320 -0.038 0.000 0.243 342 A C -2.312 175.303 177.584 0.051 0.000 1.082 342 A CA -1.140 50.931 52.037 0.056 0.000 0.786 342 A CB -0.819 18.214 19.000 0.055 0.000 1.029 342 A HN 0.468 nan 8.150 nan 0.000 0.495 343 P HA 0.227 nan 4.420 nan 0.000 0.266 343 P C 0.704 178.013 177.300 0.015 0.000 1.195 343 P CA 1.344 64.456 63.100 0.020 0.000 0.768 343 P CB 0.612 32.315 31.700 0.006 0.000 0.838 344 G N 1.730 110.534 108.800 0.006 0.000 2.141 344 G HA2 -0.189 3.748 3.960 -0.038 0.000 0.242 344 G HA3 -0.189 3.748 3.960 -0.038 0.000 0.242 344 G C 0.816 175.712 174.900 -0.006 0.000 0.982 344 G CA 0.013 45.111 45.100 -0.004 0.000 0.662 344 G HN 0.854 nan 8.290 nan 0.000 0.527 345 G N -0.448 108.352 108.800 0.000 0.000 3.189 345 G HA2 0.380 4.318 3.960 -0.038 0.000 0.225 345 G HA3 0.380 4.318 3.960 -0.038 0.000 0.225 345 G C 0.218 175.103 174.900 -0.024 0.000 1.159 345 G CA 0.468 45.561 45.100 -0.011 0.000 0.763 345 G HN 0.431 nan 8.290 nan 0.000 0.549 346 D N 0.141 120.528 120.400 -0.022 0.000 2.368 346 D HA 0.371 4.988 4.640 -0.038 0.000 0.240 346 D C 1.460 177.730 176.300 -0.051 0.000 1.169 346 D CA 1.165 55.153 54.000 -0.019 0.000 0.906 346 D CB 1.052 41.840 40.800 -0.021 0.000 1.187 346 D HN 0.212 nan 8.370 nan 0.000 0.435 347 G N 0.846 109.619 108.800 -0.045 0.000 2.179 347 G HA2 -0.268 3.670 3.960 -0.038 0.000 0.257 347 G HA3 -0.268 3.670 3.960 -0.038 0.000 0.257 347 G C 0.028 174.840 174.900 -0.147 0.000 1.010 347 G CA 0.115 45.056 45.100 -0.265 0.000 0.736 347 G HN 0.329 nan 8.290 nan 0.000 0.513 348 K N 0.990 121.381 120.400 -0.015 0.000 2.316 348 K HA 0.195 4.492 4.320 -0.038 0.000 0.289 348 K C 0.595 177.196 176.600 0.001 0.000 1.070 348 K CA -0.626 55.651 56.287 -0.017 0.000 0.928 348 K CB 0.582 33.056 32.500 -0.043 0.000 1.039 348 K HN 0.507 nan 8.250 nan 0.000 0.480 349 H N 4.590 123.616 119.070 -0.074 0.000 2.897 349 H HA -0.013 4.523 4.556 -0.034 0.000 0.347 349 H C -1.588 173.551 175.328 -0.315 0.000 1.068 349 H CA -0.958 54.988 56.048 -0.169 0.000 1.426 349 H CB 1.095 30.776 29.762 -0.135 0.000 1.410 349 H HN 0.230 nan 8.280 nan 0.000 0.597 350 P HA -0.174 nan 4.420 nan 0.000 0.217 350 P C 0.864 177.884 177.300 -0.467 0.000 1.148 350 P CA 1.224 63.764 63.100 -0.934 0.000 0.828 350 P CB -0.085 30.430 31.700 -1.974 0.000 0.783 351 Y N 0.000 120.184 120.300 -0.194 0.000 2.403 351 Y HA -0.122 4.405 4.550 -0.038 0.000 0.291 351 Y C 1.410 177.320 175.900 0.017 0.000 1.143 351 Y CA 0.817 58.946 58.100 0.049 0.000 1.257 351 Y CB -0.866 37.691 38.460 0.161 0.000 0.984 351 Y HN 0.080 nan 8.280 nan 0.000 0.550 352 D N -0.998 119.488 120.400 0.143 0.000 2.462 352 D HA 0.148 4.765 4.640 -0.038 0.000 0.221 352 D C 1.038 177.345 176.300 0.012 0.000 1.173 352 D CA 0.141 54.184 54.000 0.071 0.000 0.831 352 D CB 0.019 40.854 40.800 0.060 0.000 1.001 352 D HN 0.153 nan 8.370 nan 0.000 0.499 353 G N 0.608 109.391 108.800 -0.029 0.000 2.562 353 G HA2 0.280 4.218 3.960 -0.038 0.000 0.233 353 G HA3 0.280 4.218 3.960 -0.038 0.000 0.233 353 G C 0.013 174.904 174.900 -0.015 0.000 1.266 353 G CA 0.102 45.168 45.100 -0.057 0.000 0.852 353 G HN 0.034 nan 8.290 nan 0.000 0.581 354 V N 0.974 120.869 119.914 -0.032 0.000 2.686 354 V HA 0.509 4.606 4.120 -0.038 0.000 0.306 354 V C -0.194 175.885 176.094 -0.025 0.000 1.065 354 V CA -0.680 61.617 62.300 -0.005 0.000 0.894 354 V CB 2.454 34.277 31.823 -0.000 0.000 1.004 354 V HN 0.841 nan 8.190 nan 0.000 0.424 355 T N 2.456 117.040 114.554 0.050 0.000 3.150 355 T HA 0.293 4.621 4.350 -0.038 0.000 0.383 355 T C -0.835 174.006 174.700 0.236 0.000 1.313 355 T CA -0.288 61.885 62.100 0.121 0.000 1.235 355 T CB 0.345 69.335 68.868 0.203 0.000 1.088 355 T HN 0.652 nan 8.240 nan 0.000 0.556 356 D N 4.459 125.027 120.400 0.281 0.000 2.458 356 D HA 0.287 4.904 4.640 -0.038 0.000 0.258 356 D C -2.371 174.087 176.300 0.263 0.000 1.134 356 D CA -2.203 51.927 54.000 0.217 0.000 0.915 356 D CB 1.330 42.210 40.800 0.134 0.000 1.028 356 D HN 0.154 nan 8.370 nan 0.000 0.508 357 P HA 0.155 nan 4.420 nan 0.000 0.271 357 P C -0.598 176.671 177.300 -0.051 0.000 1.216 357 P CA -0.197 62.819 63.100 -0.139 0.000 0.771 357 P CB 0.777 32.152 31.700 -0.542 0.000 0.864 358 K N 3.313 123.655 120.400 -0.095 0.000 2.731 358 K HA 0.213 4.510 4.320 -0.038 0.000 0.257 358 K C -1.589 174.917 176.600 -0.157 0.000 1.032 358 K CA -0.674 55.566 56.287 -0.078 0.000 0.983 358 K CB 0.814 33.265 32.500 -0.081 0.000 1.248 358 K HN 0.314 nan 8.250 nan 0.000 0.484 359 Y N 2.610 122.733 120.300 -0.294 0.000 2.301 359 Y HA 0.153 4.677 4.550 -0.043 0.000 0.328 359 Y C 1.106 176.783 175.900 -0.372 0.000 1.242 359 Y CA 0.998 58.730 58.100 -0.613 0.000 1.323 359 Y CB 1.329 39.473 38.460 -0.526 0.000 1.266 359 Y HN 0.759 nan 8.280 nan 0.000 0.527 360 T N 0.711 114.710 114.554 -0.925 0.000 3.409 360 T HA 0.385 4.712 4.350 -0.038 0.000 0.188 360 T C -0.632 173.828 174.700 -0.400 0.000 0.929 360 T CA 0.098 61.969 62.100 -0.383 0.000 1.184 360 T CB 0.242 69.037 68.868 -0.120 0.000 1.570 360 T HN 0.613 nan 8.240 nan 0.000 0.367 361 K N -0.056 120.099 120.400 -0.408 0.000 2.579 361 K HA 0.653 4.950 4.320 -0.038 0.000 0.284 361 K C -1.722 174.861 176.600 -0.028 0.000 0.990 361 K CA -1.114 55.084 56.287 -0.149 0.000 0.880 361 K CB 1.183 33.682 32.500 -0.002 0.000 1.488 361 K HN 0.242 nan 8.250 nan 0.000 0.425 362 L N 2.485 123.773 121.223 0.109 0.000 2.499 362 L HA 0.117 4.435 4.340 -0.038 0.000 0.273 362 L C -0.482 176.463 176.870 0.126 0.000 1.195 362 L CA 1.424 56.377 54.840 0.188 0.000 0.882 362 L CB -0.574 41.577 42.059 0.154 0.000 1.133 362 L HN 0.769 nan 8.230 nan 0.000 0.483 363 D N 1.566 122.052 120.400 0.144 0.000 2.945 363 D HA -0.220 4.397 4.640 -0.038 0.000 0.225 363 D C -0.241 176.022 176.300 -0.061 0.000 1.158 363 D CA 1.075 55.063 54.000 -0.020 0.000 0.805 363 D CB -1.224 39.529 40.800 -0.079 0.000 1.098 363 D HN 0.741 nan 8.370 nan 0.000 0.426 364 D N 0.560 120.984 120.400 0.040 0.000 2.346 364 D HA 0.036 4.654 4.640 -0.038 0.000 0.260 364 D C 1.297 177.606 176.300 0.014 0.000 1.252 364 D CA -0.126 53.893 54.000 0.033 0.000 0.895 364 D CB 0.747 41.614 40.800 0.112 0.000 1.097 364 D HN -0.176 nan 8.370 nan 0.000 0.489 365 K N 2.789 123.155 120.400 -0.057 0.000 2.360 365 K HA -0.086 4.211 4.320 -0.038 0.000 0.201 365 K C 0.635 177.365 176.600 0.217 0.000 1.046 365 K CA 0.680 56.947 56.287 -0.034 0.000 0.945 365 K CB 0.228 32.680 32.500 -0.081 0.000 0.750 365 K HN 0.547 nan 8.250 nan 0.000 0.464 366 D N -0.472 119.979 120.400 0.085 0.000 2.305 366 D HA -0.022 4.595 4.640 -0.038 0.000 0.206 366 D C 0.051 176.036 176.300 -0.524 0.000 0.974 366 D CA 0.708 54.624 54.000 -0.139 0.000 0.871 366 D CB 0.354 41.044 40.800 -0.184 0.000 0.947 366 D HN 0.250 nan 8.370 nan 0.000 0.516 367 H N -0.349 118.682 119.070 -0.064 0.000 3.277 367 H HA 0.092 4.625 4.556 -0.039 0.000 0.329 367 H C -0.788 174.056 175.328 -0.807 0.000 1.034 367 H CA -0.354 55.430 56.048 -0.439 0.000 1.530 367 H CB 0.482 30.013 29.762 -0.384 0.000 1.837 367 H HN 0.090 nan 8.280 nan 0.000 0.493 368 Y N 0.679 120.373 120.300 -1.009 0.000 2.825 368 Y HA 0.521 5.052 4.550 -0.032 0.000 0.259 368 Y C -0.336 174.826 175.900 -1.230 0.000 1.113 368 Y CA -0.564 56.915 58.100 -1.035 0.000 1.241 368 Y CB 0.762 39.019 38.460 -0.338 0.000 1.331 368 Y HN 0.290 nan 8.280 nan 0.000 0.570 369 S N -0.585 114.139 115.700 -1.627 0.000 2.533 369 S HA 0.253 4.701 4.470 -0.038 0.000 0.271 369 S C -0.847 173.522 174.600 -0.386 0.000 1.143 369 S CA -0.695 57.038 58.200 -0.778 0.000 0.891 369 S CB 0.351 63.315 63.200 -0.393 0.000 1.105 369 S HN 0.419 nan 8.310 nan 0.000 0.468 370 W N 2.921 124.410 121.300 0.314 0.000 2.699 370 W HA 0.206 4.860 4.660 -0.010 0.000 0.249 370 W C 1.037 177.773 176.519 0.362 0.000 1.280 370 W CA -0.190 57.386 57.345 0.386 0.000 1.345 370 W CB 0.139 29.875 29.460 0.461 0.000 1.128 370 W HN 0.304 nan 8.180 nan 0.000 0.642 371 M N 1.318 121.143 119.600 0.374 0.000 2.235 371 M HA 0.129 4.587 4.480 -0.038 0.000 0.351 371 M C 0.589 176.996 176.300 0.179 0.000 1.178 371 M CA 0.179 55.626 55.300 0.244 0.000 1.143 371 M CB 0.907 33.583 32.600 0.127 0.000 1.530 371 M HN -0.215 nan 8.290 nan 0.000 0.461 372 K N 1.277 121.733 120.400 0.093 0.000 2.149 372 K HA 0.470 4.767 4.320 -0.038 0.000 0.245 372 K C -0.242 176.305 176.600 -0.088 0.000 1.024 372 K CA -0.421 55.840 56.287 -0.043 0.000 0.899 372 K CB 0.558 32.962 32.500 -0.160 0.000 1.038 372 K HN 0.745 nan 8.250 nan 0.000 0.496 373 A N 2.739 125.488 122.820 -0.118 0.000 2.394 373 A HA 0.365 4.662 4.320 -0.038 0.000 0.333 373 A C -2.473 174.953 177.584 -0.264 0.000 1.397 373 A CA -1.774 50.174 52.037 -0.148 0.000 0.884 373 A CB 0.213 19.167 19.000 -0.076 0.000 1.147 373 A HN 0.299 nan 8.150 nan 0.000 0.505 374 P HA 0.396 nan 4.420 nan 0.000 0.276 374 P C -0.435 176.466 177.300 -0.664 0.000 1.230 374 P CA -0.073 62.525 63.100 -0.837 0.000 0.776 374 P CB 0.793 31.464 31.700 -1.715 0.000 0.888 375 R N 2.032 122.142 120.500 -0.649 0.000 2.808 375 R HA 0.471 4.788 4.340 -0.038 0.000 0.272 375 R C -1.444 174.729 176.300 -0.212 0.000 0.995 375 R CA -0.823 55.059 56.100 -0.363 0.000 0.917 375 R CB 1.574 31.570 30.300 -0.506 0.000 1.217 375 R HN 0.480 nan 8.270 nan 0.000 0.471 376 Y N 1.513 121.804 120.300 -0.015 0.000 2.426 376 Y HA 0.190 4.716 4.550 -0.040 0.000 0.325 376 Y C -0.236 175.728 175.900 0.106 0.000 0.989 376 Y CA -0.416 57.747 58.100 0.104 0.000 1.284 376 Y CB 0.697 39.257 38.460 0.167 0.000 1.104 376 Y HN 0.654 nan 8.280 nan 0.000 0.481 377 K N 4.285 124.658 120.400 -0.044 0.000 3.077 377 K HA -0.265 4.032 4.320 -0.038 0.000 0.264 377 K C 0.982 177.677 176.600 0.158 0.000 1.008 377 K CA 1.010 57.336 56.287 0.065 0.000 0.740 377 K CB -1.647 30.820 32.500 -0.055 0.000 1.273 377 K HN 1.257 nan 8.250 nan 0.000 0.477 378 G N -0.510 108.435 108.800 0.242 0.000 2.241 378 G HA2 -0.339 3.598 3.960 -0.038 0.000 0.244 378 G HA3 -0.339 3.598 3.960 -0.038 0.000 0.244 378 G C -0.010 174.966 174.900 0.127 0.000 0.998 378 G CA 0.603 45.828 45.100 0.209 0.000 0.621 378 G HN 0.315 nan 8.290 nan 0.000 0.519 379 K N 0.993 121.470 120.400 0.129 0.000 2.138 379 K HA 0.723 5.020 4.320 -0.038 0.000 0.263 379 K C 0.566 177.249 176.600 0.139 0.000 0.965 379 K CA -0.005 56.352 56.287 0.117 0.000 0.868 379 K CB 1.739 34.315 32.500 0.126 0.000 1.083 379 K HN 0.475 nan 8.250 nan 0.000 0.443 380 A N 3.397 126.274 122.820 0.095 0.000 2.386 380 A HA 0.449 4.746 4.320 -0.038 0.000 0.248 380 A C -0.378 177.276 177.584 0.117 0.000 1.082 380 A CA -0.049 52.064 52.037 0.127 0.000 0.789 380 A CB 0.322 19.358 19.000 0.061 0.000 1.025 380 A HN 0.566 nan 8.150 nan 0.000 0.490 381 M N 1.645 121.358 119.600 0.189 0.000 2.213 381 M HA 0.276 4.733 4.480 -0.038 0.000 0.286 381 M C -0.431 175.879 176.300 0.017 0.000 1.008 381 M CA -0.230 55.063 55.300 -0.011 0.000 0.937 381 M CB 1.554 33.986 32.600 -0.279 0.000 1.600 381 M HN 0.965 nan 8.290 nan 0.000 0.450 382 E N 2.963 123.132 120.200 -0.052 0.000 2.316 382 E HA 0.452 4.780 4.350 -0.038 0.000 0.275 382 E C -0.943 175.687 176.600 0.051 0.000 1.029 382 E CA -0.474 55.980 56.400 0.089 0.000 0.871 382 E CB 1.023 30.791 29.700 0.113 0.000 1.022 382 E HN 0.534 nan 8.360 nan 0.000 0.418 383 V N 1.315 121.280 119.914 0.085 0.000 2.960 383 V HA 1.005 5.102 4.120 -0.038 0.000 0.315 383 V C 0.344 176.487 176.094 0.081 0.000 1.087 383 V CA 0.208 62.500 62.300 -0.014 0.000 0.982 383 V CB 1.115 32.831 31.823 -0.179 0.000 1.039 383 V HN 0.994 nan 8.190 nan 0.000 0.437 384 G N 2.617 111.442 108.800 0.042 0.000 2.298 384 G HA2 0.089 4.027 3.960 -0.038 0.000 0.309 384 G HA3 0.089 4.027 3.960 -0.038 0.000 0.309 384 G C -2.708 172.228 174.900 0.060 0.000 1.279 384 G CA 0.042 45.179 45.100 0.062 0.000 1.042 384 G HN 0.598 nan 8.290 nan 0.000 0.480 385 P HA -0.018 nan 4.420 nan 0.000 0.215 385 P C 2.258 179.531 177.300 -0.045 0.000 1.153 385 P CA 1.429 64.561 63.100 0.053 0.000 0.853 385 P CB 0.086 31.775 31.700 -0.018 0.000 0.788 386 L N -0.496 120.674 121.223 -0.087 0.000 2.046 386 L HA -0.102 4.216 4.340 -0.038 0.000 0.208 386 L C 2.233 178.993 176.870 -0.184 0.000 1.077 386 L CA 1.980 56.705 54.840 -0.192 0.000 0.747 386 L CB -1.525 40.470 42.059 -0.107 0.000 0.896 386 L HN -0.123 nan 8.230 nan 0.000 0.432 387 A N -0.485 122.350 122.820 0.024 0.000 1.877 387 A HA -0.225 4.072 4.320 -0.038 0.000 0.216 387 A C 2.437 179.981 177.584 -0.066 0.000 1.186 387 A CA 1.822 53.903 52.037 0.072 0.000 0.620 387 A CB -0.559 18.536 19.000 0.160 0.000 0.822 387 A HN 0.470 nan 8.150 nan 0.000 0.443 388 R N -1.076 119.378 120.500 -0.077 0.000 2.081 388 R HA -0.099 4.218 4.340 -0.038 0.000 0.235 388 R C 2.329 178.373 176.300 -0.426 0.000 1.131 388 R CA 1.843 57.847 56.100 -0.159 0.000 0.960 388 R CB -0.729 29.574 30.300 0.005 0.000 0.856 388 R HN 0.552 nan 8.270 nan 0.000 0.436 389 T N 0.778 115.106 114.554 -0.376 0.000 2.674 389 T HA -0.121 4.207 4.350 -0.038 0.000 0.265 389 T C 1.458 175.920 174.700 -0.396 0.000 1.039 389 T CA 1.318 63.148 62.100 -0.451 0.000 1.150 389 T CB -0.282 68.406 68.868 -0.300 0.000 0.864 389 T HN 0.054 nan 8.240 nan 0.000 0.427 390 F N 1.030 120.773 119.950 -0.345 0.000 2.126 390 F HA 0.004 4.508 4.527 -0.039 0.000 0.299 390 F C 2.160 177.852 175.800 -0.180 0.000 1.096 390 F CA 0.411 58.229 58.000 -0.305 0.000 1.255 390 F CB -0.774 37.895 39.000 -0.552 0.000 0.997 390 F HN 0.158 nan 8.300 nan 0.000 0.479 391 I N -0.681 119.868 120.570 -0.034 0.000 2.202 391 I HA -0.277 3.870 4.170 -0.038 0.000 0.242 391 I C 2.621 178.672 176.117 -0.110 0.000 1.091 391 I CA 1.183 62.451 61.300 -0.054 0.000 1.368 391 I CB -0.829 37.130 38.000 -0.068 0.000 1.058 391 I HN 0.065 nan 8.210 nan 0.000 0.410 392 A N 0.189 122.833 122.820 -0.294 0.000 1.883 392 A HA -0.296 4.001 4.320 -0.038 0.000 0.217 392 A C 2.315 179.831 177.584 -0.113 0.000 1.186 392 A CA 1.696 53.523 52.037 -0.351 0.000 0.624 392 A CB -1.149 17.229 19.000 -1.037 0.000 0.822 392 A HN 0.484 nan 8.150 nan 0.000 0.444 393 Y N 0.565 120.755 120.300 -0.183 0.000 2.097 393 Y HA -0.179 4.348 4.550 -0.038 0.000 0.282 393 Y C 2.767 178.659 175.900 -0.014 0.000 1.152 393 Y CA 1.535 59.609 58.100 -0.043 0.000 1.136 393 Y CB -0.690 37.752 38.460 -0.029 0.000 0.975 393 Y HN 0.315 nan 8.280 nan 0.000 0.498 394 A N -0.049 122.822 122.820 0.086 0.000 1.978 394 A HA -0.229 4.068 4.320 -0.038 0.000 0.220 394 A C 2.101 179.652 177.584 -0.054 0.000 1.170 394 A CA 2.075 54.120 52.037 0.012 0.000 0.636 394 A CB -0.566 18.472 19.000 0.064 0.000 0.810 394 A HN 0.542 nan 8.150 nan 0.000 0.448 395 K N -1.566 118.805 120.400 -0.049 0.000 2.444 395 K HA 0.226 4.524 4.320 -0.038 0.000 0.193 395 K C 0.909 177.473 176.600 -0.059 0.000 1.024 395 K CA 0.431 56.692 56.287 -0.043 0.000 1.077 395 K CB -0.035 32.450 32.500 -0.026 0.000 0.833 395 K HN 0.657 nan 8.250 nan 0.000 0.517 396 G N 2.198 110.935 108.800 -0.106 0.000 2.198 396 G HA2 -0.282 3.655 3.960 -0.038 0.000 0.257 396 G HA3 -0.282 3.655 3.960 -0.038 0.000 0.257 396 G C -0.170 174.708 174.900 -0.036 0.000 1.042 396 G CA -0.102 44.930 45.100 -0.113 0.000 0.791 396 G HN 0.312 nan 8.290 nan 0.000 0.502 397 Q N -0.153 119.652 119.800 0.008 0.000 2.247 397 Q HA 0.110 4.427 4.340 -0.038 0.000 0.288 397 Q C -0.819 175.240 176.000 0.099 0.000 1.079 397 Q CA -0.718 55.133 55.803 0.080 0.000 0.932 397 Q CB 0.913 29.730 28.738 0.131 0.000 1.133 397 Q HN 0.272 nan 8.270 nan 0.000 0.377 398 P HA -0.135 nan 4.420 nan 0.000 0.216 398 P C 0.374 177.685 177.300 0.018 0.000 1.153 398 P CA 1.051 64.167 63.100 0.027 0.000 0.848 398 P CB 0.350 32.057 31.700 0.011 0.000 0.787 399 D N -1.389 119.017 120.400 0.010 0.000 2.097 399 D HA -0.114 4.504 4.640 -0.038 0.000 0.195 399 D C 1.824 178.036 176.300 -0.146 0.000 0.989 399 D CA 1.111 55.052 54.000 -0.098 0.000 0.827 399 D CB -0.887 39.818 40.800 -0.158 0.000 0.966 399 D HN 0.143 nan 8.370 nan 0.000 0.456 400 F N 1.012 120.913 119.950 -0.081 0.000 2.134 400 F HA -0.127 4.377 4.527 -0.038 0.000 0.299 400 F C 2.370 178.206 175.800 0.058 0.000 1.097 400 F CA 0.976 58.937 58.000 -0.065 0.000 1.264 400 F CB -0.185 38.767 39.000 -0.081 0.000 1.001 400 F HN -0.159 nan 8.300 nan 0.000 0.479 401 K N 1.021 121.578 120.400 0.262 0.000 2.032 401 K HA -0.244 4.053 4.320 -0.038 0.000 0.209 401 K C 2.070 178.762 176.600 0.153 0.000 1.048 401 K CA 1.792 58.212 56.287 0.222 0.000 0.927 401 K CB -0.307 32.194 32.500 0.002 0.000 0.712 401 K HN 0.094 nan 8.250 nan 0.000 0.441 402 K N -0.347 120.078 120.400 0.043 0.000 2.026 402 K HA -0.109 4.188 4.320 -0.038 0.000 0.208 402 K C 1.789 178.365 176.600 -0.040 0.000 1.048 402 K CA 1.717 57.998 56.287 -0.010 0.000 0.929 402 K CB -0.045 32.426 32.500 -0.047 0.000 0.713 402 K HN 0.057 nan 8.250 nan 0.000 0.439 403 V N 0.504 120.365 119.914 -0.088 0.000 2.379 403 V HA -0.193 3.904 4.120 -0.038 0.000 0.245 403 V C 2.324 178.339 176.094 -0.132 0.000 1.044 403 V CA 1.381 63.593 62.300 -0.147 0.000 1.036 403 V CB -0.196 31.478 31.823 -0.248 0.000 0.664 403 V HN 0.149 nan 8.190 nan 0.000 0.453 404 V N 0.489 120.346 119.914 -0.095 0.000 2.255 404 V HA -0.298 3.799 4.120 -0.038 0.000 0.247 404 V C 2.351 178.361 176.094 -0.140 0.000 1.051 404 V CA 2.394 64.587 62.300 -0.179 0.000 1.018 404 V CB -0.756 30.856 31.823 -0.351 0.000 0.641 404 V HN 0.537 nan 8.190 nan 0.000 0.445 405 D N -0.839 119.556 120.400 -0.008 0.000 2.144 405 D HA -0.203 4.414 4.640 -0.038 0.000 0.199 405 D C 1.999 178.276 176.300 -0.038 0.000 0.984 405 D CA 1.475 55.483 54.000 0.014 0.000 0.834 405 D CB -0.250 40.604 40.800 0.089 0.000 0.955 405 D HN 0.401 nan 8.370 nan 0.000 0.465 406 M N 0.182 119.747 119.600 -0.058 0.000 2.065 406 M HA -0.181 4.277 4.480 -0.038 0.000 0.259 406 M C 2.087 178.328 176.300 -0.098 0.000 1.071 406 M CA 1.264 56.517 55.300 -0.079 0.000 1.109 406 M CB -0.144 32.398 32.600 -0.096 0.000 1.313 406 M HN -0.160 nan 8.290 nan 0.000 0.408 407 V N 0.568 120.407 119.914 -0.127 0.000 2.332 407 V HA -0.306 3.791 4.120 -0.038 0.000 0.248 407 V C 2.315 178.336 176.094 -0.120 0.000 1.055 407 V CA 1.993 64.207 62.300 -0.142 0.000 1.038 407 V CB -0.805 30.909 31.823 -0.181 0.000 0.651 407 V HN 0.546 nan 8.190 nan 0.000 0.450 408 L N 0.187 121.341 121.223 -0.116 0.000 2.083 408 L HA -0.081 4.237 4.340 -0.038 0.000 0.209 408 L C 2.602 179.434 176.870 -0.064 0.000 1.083 408 L CA 1.654 56.440 54.840 -0.091 0.000 0.752 408 L CB -1.116 40.891 42.059 -0.086 0.000 0.899 408 L HN 0.470 nan 8.230 nan 0.000 0.433 409 G N 0.092 108.857 108.800 -0.059 0.000 2.394 409 G HA2 -0.202 3.735 3.960 -0.038 0.000 0.215 409 G HA3 -0.202 3.735 3.960 -0.038 0.000 0.215 409 G C 1.688 176.554 174.900 -0.057 0.000 1.165 409 G CA 0.408 45.479 45.100 -0.048 0.000 0.784 409 G HN 0.275 nan 8.290 nan 0.000 0.535 410 K N -0.116 120.242 120.400 -0.071 0.000 2.057 410 K HA 0.120 4.417 4.320 -0.038 0.000 0.207 410 K C 2.292 178.846 176.600 -0.078 0.000 1.049 410 K CA 0.730 56.971 56.287 -0.077 0.000 0.931 410 K CB -0.200 32.246 32.500 -0.090 0.000 0.714 410 K HN 0.246 nan 8.250 nan 0.000 0.440 411 L N 0.261 121.436 121.223 -0.079 0.000 2.509 411 L HA 0.058 4.375 4.340 -0.038 0.000 0.222 411 L C 0.140 176.976 176.870 -0.057 0.000 1.123 411 L CA -0.042 54.754 54.840 -0.074 0.000 0.856 411 L CB -0.076 41.939 42.059 -0.074 0.000 0.985 411 L HN 0.062 nan 8.230 nan 0.000 0.456 412 S N 0.329 115.998 115.700 -0.051 0.000 3.711 412 S HA -0.107 4.341 4.470 -0.038 0.000 0.374 412 S C -0.109 174.475 174.600 -0.026 0.000 0.969 412 S CA 0.616 58.794 58.200 -0.037 0.000 1.198 412 S CB -1.720 61.458 63.200 -0.037 0.000 0.903 412 S HN 0.390 nan 8.310 nan 0.000 0.493 413 V N -2.033 117.865 119.914 -0.027 0.000 2.962 413 V HA 0.962 5.060 4.120 -0.038 0.000 0.313 413 V C -2.367 173.720 176.094 -0.012 0.000 1.099 413 V CA -2.457 59.835 62.300 -0.013 0.000 0.971 413 V CB 2.033 33.850 31.823 -0.010 0.000 1.028 413 V HN 0.081 nan 8.190 nan 0.000 0.430 414 P HA 0.343 nan 4.420 nan 0.000 0.274 414 P C 0.646 177.954 177.300 0.014 0.000 1.246 414 P CA 0.108 63.220 63.100 0.020 0.000 0.795 414 P CB 1.452 33.175 31.700 0.038 0.000 1.006 415 A N 1.445 124.278 122.820 0.021 0.000 2.067 415 A HA -0.124 4.173 4.320 -0.038 0.000 0.219 415 A C 1.890 179.517 177.584 0.072 0.000 1.158 415 A CA 2.036 54.069 52.037 -0.007 0.000 0.661 415 A CB -1.827 17.181 19.000 0.012 0.000 0.801 415 A HN 0.690 nan 8.150 nan 0.000 0.452 416 T N -2.592 112.037 114.554 0.124 0.000 3.007 416 T HA 0.145 4.472 4.350 -0.038 0.000 0.270 416 T C 1.606 176.431 174.700 0.209 0.000 1.107 416 T CA 1.168 63.404 62.100 0.226 0.000 1.118 416 T CB -0.335 68.642 68.868 0.182 0.000 0.889 416 T HN 0.519 nan 8.240 nan 0.000 0.506 417 A N 0.896 123.782 122.820 0.109 0.000 2.206 417 A HA 0.409 4.706 4.320 -0.038 0.000 0.211 417 A C 2.149 179.779 177.584 0.076 0.000 1.158 417 A CA 0.232 52.326 52.037 0.094 0.000 0.761 417 A CB -0.701 18.333 19.000 0.056 0.000 0.801 417 A HN 0.579 nan 8.150 nan 0.000 0.473 418 L N -0.628 120.614 121.223 0.031 0.000 2.395 418 L HA -0.025 4.293 4.340 -0.038 0.000 0.218 418 L C 0.505 177.429 176.870 0.091 0.000 1.130 418 L CA 0.194 55.002 54.840 -0.052 0.000 0.826 418 L CB -0.450 41.422 42.059 -0.313 0.000 0.941 418 L HN 0.396 nan 8.230 nan 0.000 0.451 419 H N 1.480 120.769 119.070 0.364 0.000 3.198 419 H HA 0.244 4.777 4.556 -0.038 0.000 0.255 419 H C 0.152 175.612 175.328 0.221 0.000 1.729 419 H CA 0.294 56.545 56.048 0.338 0.000 1.495 419 H CB -0.268 29.621 29.762 0.212 0.000 1.807 419 H HN 0.273 nan 8.280 nan 0.000 0.554 420 S N -0.420 115.443 115.700 0.271 0.000 2.643 420 S HA 0.083 4.530 4.470 -0.038 0.000 0.266 420 S C 0.823 175.549 174.600 0.209 0.000 1.130 420 S CA -0.723 57.613 58.200 0.227 0.000 0.817 420 S CB 1.294 64.616 63.200 0.203 0.000 1.107 420 S HN 0.171 nan 8.310 nan 0.000 0.471 421 T N 1.080 115.810 114.554 0.293 0.000 2.788 421 T HA -0.053 4.275 4.350 -0.038 0.000 0.268 421 T C 1.743 176.626 174.700 0.306 0.000 1.044 421 T CA 1.745 64.057 62.100 0.352 0.000 1.139 421 T CB -0.567 68.669 68.868 0.613 0.000 0.867 421 T HN 0.528 nan 8.240 nan 0.000 0.454 422 L N 1.570 122.973 121.223 0.299 0.000 2.017 422 L HA 0.123 4.440 4.340 -0.038 0.000 0.208 422 L C 2.558 179.449 176.870 0.035 0.000 1.073 422 L CA 2.140 57.067 54.840 0.145 0.000 0.745 422 L CB -1.382 40.778 42.059 0.169 0.000 0.894 422 L HN 0.266 nan 8.230 nan 0.000 0.432 423 G N -0.756 108.063 108.800 0.031 0.000 2.476 423 G HA2 -0.363 3.574 3.960 -0.038 0.000 0.218 423 G HA3 -0.363 3.574 3.960 -0.038 0.000 0.218 423 G C 1.841 176.677 174.900 -0.108 0.000 1.164 423 G CA 0.921 45.977 45.100 -0.073 0.000 0.768 423 G HN 0.424 nan 8.290 nan 0.000 0.560 424 R N -0.333 120.142 120.500 -0.041 0.000 2.091 424 R HA -0.097 4.220 4.340 -0.038 0.000 0.238 424 R C 2.746 179.025 176.300 -0.035 0.000 1.136 424 R CA 2.013 58.068 56.100 -0.076 0.000 0.959 424 R CB -0.421 29.806 30.300 -0.121 0.000 0.856 424 R HN 0.384 nan 8.270 nan 0.000 0.437 425 T N 0.148 114.734 114.554 0.054 0.000 2.770 425 T HA -0.046 4.281 4.350 -0.038 0.000 0.263 425 T C 1.808 176.495 174.700 -0.021 0.000 1.039 425 T CA 1.148 63.321 62.100 0.121 0.000 1.142 425 T CB -0.269 68.700 68.868 0.167 0.000 0.868 425 T HN 0.420 nan 8.240 nan 0.000 0.435 426 A N 1.681 124.438 122.820 -0.106 0.000 1.908 426 A HA 0.105 4.402 4.320 -0.038 0.000 0.218 426 A C 2.664 180.120 177.584 -0.213 0.000 1.181 426 A CA 1.908 53.831 52.037 -0.189 0.000 0.627 426 A CB -1.186 17.698 19.000 -0.194 0.000 0.818 426 A HN 0.505 nan 8.150 nan 0.000 0.445 427 A N -0.278 122.424 122.820 -0.197 0.000 1.908 427 A HA -0.211 4.086 4.320 -0.038 0.000 0.218 427 A C 2.235 179.734 177.584 -0.141 0.000 1.181 427 A CA 1.932 53.854 52.037 -0.191 0.000 0.627 427 A CB -0.528 18.337 19.000 -0.225 0.000 0.818 427 A HN 0.586 nan 8.150 nan 0.000 0.445 428 R N -0.642 119.762 120.500 -0.161 0.000 2.091 428 R HA -0.123 4.194 4.340 -0.038 0.000 0.238 428 R C 2.229 178.418 176.300 -0.186 0.000 1.136 428 R CA 1.753 57.696 56.100 -0.262 0.000 0.959 428 R CB -0.687 29.453 30.300 -0.265 0.000 0.856 428 R HN 0.458 nan 8.270 nan 0.000 0.437 429 G N 0.755 109.402 108.800 -0.254 0.000 2.402 429 G HA2 -0.206 3.731 3.960 -0.038 0.000 0.216 429 G HA3 -0.206 3.731 3.960 -0.038 0.000 0.216 429 G C 1.472 176.135 174.900 -0.395 0.000 1.162 429 G CA 0.806 45.555 45.100 -0.585 0.000 0.777 429 G HN 0.273 nan 8.290 nan 0.000 0.539 430 I N 1.558 121.949 120.570 -0.299 0.000 2.151 430 I HA -0.267 3.880 4.170 -0.038 0.000 0.243 430 I C 2.962 178.927 176.117 -0.253 0.000 1.080 430 I CA 2.036 63.172 61.300 -0.274 0.000 1.339 430 I CB -0.251 37.604 38.000 -0.241 0.000 1.039 430 I HN 0.502 nan 8.210 nan 0.000 0.409 431 E N 0.181 120.329 120.200 -0.088 0.000 2.208 431 E HA -0.150 4.177 4.350 -0.038 0.000 0.193 431 E C 1.877 178.614 176.600 0.228 0.000 0.988 431 E CA 1.556 57.987 56.400 0.051 0.000 0.828 431 E CB -0.442 29.513 29.700 0.425 0.000 0.763 431 E HN 0.366 nan 8.360 nan 0.000 0.478 432 T N 1.464 116.163 114.554 0.241 0.000 2.652 432 T HA -0.173 4.154 4.350 -0.038 0.000 0.267 432 T C 2.107 176.852 174.700 0.074 0.000 1.039 432 T CA 1.777 64.038 62.100 0.270 0.000 1.153 432 T CB -0.477 68.594 68.868 0.338 0.000 0.863 432 T HN 0.424 nan 8.240 nan 0.000 0.428 433 A N 1.135 123.907 122.820 -0.080 0.000 1.917 433 A HA -0.113 4.184 4.320 -0.038 0.000 0.219 433 A C 2.316 179.813 177.584 -0.146 0.000 1.182 433 A CA 1.587 53.541 52.037 -0.138 0.000 0.633 433 A CB -0.905 17.965 19.000 -0.217 0.000 0.819 433 A HN 0.565 nan 8.150 nan 0.000 0.448 434 I N -0.728 119.733 120.570 -0.182 0.000 2.252 434 I HA -0.187 3.960 4.170 -0.038 0.000 0.245 434 I C 2.337 178.411 176.117 -0.072 0.000 1.102 434 I CA 0.983 62.156 61.300 -0.211 0.000 1.385 434 I CB -0.403 37.296 38.000 -0.502 0.000 1.064 434 I HN 0.151 nan 8.210 nan 0.000 0.414 435 V N 0.304 120.272 119.914 0.091 0.000 2.287 435 V HA -0.356 3.741 4.120 -0.038 0.000 0.248 435 V C 2.635 178.649 176.094 -0.134 0.000 1.053 435 V CA 1.970 64.272 62.300 0.004 0.000 1.027 435 V CB -0.682 31.212 31.823 0.118 0.000 0.646 435 V HN 0.579 nan 8.190 nan 0.000 0.447 436 c N 0.195 118.754 118.600 -0.069 0.000 2.413 436 c HA -0.149 4.399 4.570 -0.038 0.000 0.276 436 c C 3.036 177.020 174.090 -0.176 0.000 1.248 436 c CA 0.929 57.200 56.329 -0.096 0.000 1.742 436 c CB -1.345 41.136 42.510 -0.049 0.000 2.017 436 c HN 0.645 nan 8.230 nan 0.000 0.481 437 A N 0.121 122.816 122.820 -0.207 0.000 2.121 437 A HA -0.114 4.183 4.320 -0.038 0.000 0.218 437 A C 1.852 179.225 177.584 -0.352 0.000 1.154 437 A CA 1.428 53.323 52.037 -0.238 0.000 0.679 437 A CB -0.401 18.471 19.000 -0.214 0.000 0.795 437 A HN 0.734 nan 8.150 nan 0.000 0.458 438 N N -1.060 117.313 118.700 -0.545 0.000 2.322 438 N HA 0.042 4.759 4.740 -0.038 0.000 0.181 438 N C 1.383 176.346 175.510 -0.912 0.000 1.088 438 N CA 0.262 52.725 53.050 -0.977 0.000 0.885 438 N CB -0.039 37.376 38.487 -1.786 0.000 1.013 438 N HN 0.268 nan 8.380 nan 0.000 0.472 439 M N 1.304 120.619 119.600 -0.475 0.000 2.082 439 M HA -0.175 4.282 4.480 -0.038 0.000 0.258 439 M C 2.083 178.330 176.300 -0.089 0.000 1.069 439 M CA 1.478 56.686 55.300 -0.154 0.000 1.102 439 M CB -1.095 31.441 32.600 -0.106 0.000 1.336 439 M HN 0.212 nan 8.290 nan 0.000 0.404 440 E N 0.227 120.343 120.200 -0.140 0.000 2.072 440 E HA -0.210 4.117 4.350 -0.038 0.000 0.191 440 E C 2.137 178.706 176.600 -0.051 0.000 0.985 440 E CA 1.292 57.648 56.400 -0.074 0.000 0.801 440 E CB 0.026 29.675 29.700 -0.084 0.000 0.750 440 E HN 0.424 nan 8.360 nan 0.000 0.452 441 K N -0.144 120.176 120.400 -0.133 0.000 2.026 441 K HA -0.164 4.133 4.320 -0.038 0.000 0.208 441 K C 1.860 178.494 176.600 0.056 0.000 1.048 441 K CA 1.491 57.723 56.287 -0.092 0.000 0.929 441 K CB -0.180 32.205 32.500 -0.193 0.000 0.713 441 K HN 0.242 nan 8.250 nan 0.000 0.439 442 W N 1.196 122.481 121.300 -0.025 0.000 2.358 442 W HA -0.097 4.541 4.660 -0.036 0.000 0.303 442 W C 2.011 178.543 176.519 0.023 0.000 1.208 442 W CA 0.565 57.903 57.345 -0.011 0.000 1.274 442 W CB -0.808 28.629 29.460 -0.039 0.000 1.138 442 W HN 0.089 nan 8.180 nan 0.000 0.515 443 I N 0.232 120.957 120.570 0.258 0.000 2.252 443 I HA -0.302 3.845 4.170 -0.038 0.000 0.245 443 I C 2.518 178.712 176.117 0.129 0.000 1.102 443 I CA 1.565 62.987 61.300 0.205 0.000 1.385 443 I CB -0.595 37.528 38.000 0.205 0.000 1.064 443 I HN -0.132 nan 8.210 nan 0.000 0.414 444 K N 1.087 121.545 120.400 0.097 0.000 2.063 444 K HA -0.272 4.025 4.320 -0.038 0.000 0.208 444 K C 2.127 178.769 176.600 0.070 0.000 1.048 444 K CA 1.768 58.094 56.287 0.065 0.000 0.928 444 K CB -0.121 32.403 32.500 0.040 0.000 0.713 444 K HN 0.261 nan 8.250 nan 0.000 0.442 445 E N 0.317 120.574 120.200 0.094 0.000 2.070 445 E HA -0.267 4.061 4.350 -0.038 0.000 0.197 445 E C 2.035 178.678 176.600 0.072 0.000 1.004 445 E CA 1.669 58.124 56.400 0.091 0.000 0.805 445 E CB -0.078 29.702 29.700 0.133 0.000 0.744 445 E HN 0.395 nan 8.360 nan 0.000 0.451 446 M N -0.193 119.452 119.600 0.076 0.000 2.156 446 M HA -0.078 4.379 4.480 -0.038 0.000 0.264 446 M C 2.231 178.553 176.300 0.037 0.000 1.067 446 M CA 1.405 56.732 55.300 0.046 0.000 1.131 446 M CB -0.017 32.601 32.600 0.030 0.000 1.368 446 M HN 0.202 nan 8.290 nan 0.000 0.416 447 A N 0.656 123.503 122.820 0.045 0.000 1.865 447 A HA -0.231 4.067 4.320 -0.038 0.000 0.217 447 A C 1.659 179.264 177.584 0.035 0.000 1.191 447 A CA 2.293 54.352 52.037 0.037 0.000 0.623 447 A CB -1.084 17.942 19.000 0.043 0.000 0.826 447 A HN 0.521 nan 8.150 nan 0.000 0.444 448 D N -0.646 119.776 120.400 0.038 0.000 2.104 448 D HA -0.125 4.492 4.640 -0.038 0.000 0.194 448 D C 2.316 178.636 176.300 0.033 0.000 0.994 448 D CA 1.692 55.711 54.000 0.033 0.000 0.830 448 D CB -0.434 40.386 40.800 0.034 0.000 0.959 448 D HN 0.420 nan 8.370 nan 0.000 0.452 449 S N -0.347 115.374 115.700 0.035 0.000 2.345 449 S HA -0.076 4.371 4.470 -0.038 0.000 0.220 449 S C 2.158 176.779 174.600 0.035 0.000 1.031 449 S CA 1.755 59.976 58.200 0.034 0.000 0.996 449 S CB -0.593 62.627 63.200 0.034 0.000 0.882 449 S HN 0.299 nan 8.310 nan 0.000 0.445 450 G N 0.435 109.256 108.800 0.035 0.000 2.448 450 G HA2 -0.001 3.936 3.960 -0.038 0.000 0.219 450 G HA3 -0.001 3.936 3.960 -0.038 0.000 0.219 450 G C 1.543 176.469 174.900 0.043 0.000 1.127 450 G CA 0.917 46.042 45.100 0.042 0.000 0.766 450 G HN 0.700 nan 8.290 nan 0.000 0.552 451 A N 0.242 123.083 122.820 0.035 0.000 2.016 451 A HA 0.202 4.499 4.320 -0.038 0.000 0.217 451 A C 2.257 179.858 177.584 0.029 0.000 1.162 451 A CA 1.638 53.694 52.037 0.031 0.000 0.662 451 A CB -0.136 18.880 19.000 0.026 0.000 0.812 451 A HN 0.348 nan 8.150 nan 0.000 0.450 452 K N -0.800 119.618 120.400 0.029 0.000 2.076 452 K HA -0.006 4.291 4.320 -0.038 0.000 0.204 452 K C -0.222 176.396 176.600 0.030 0.000 1.051 452 K CA 1.184 57.487 56.287 0.027 0.000 0.949 452 K CB 0.170 32.685 32.500 0.026 0.000 0.726 452 K HN 0.535 nan 8.250 nan 0.000 0.443 453 D N -1.068 119.355 120.400 0.038 0.000 2.937 453 D HA 0.018 4.635 4.640 -0.038 0.000 0.215 453 D C -1.158 175.180 176.300 0.065 0.000 1.274 453 D CA -0.706 53.321 54.000 0.045 0.000 0.869 453 D CB 0.711 41.535 40.800 0.041 0.000 1.675 453 D HN 0.150 nan 8.370 nan 0.000 0.538 454 N N 1.359 120.110 118.700 0.085 0.000 2.279 454 N HA 0.099 4.816 4.740 -0.038 0.000 0.226 454 N C -0.532 175.113 175.510 0.224 0.000 1.126 454 N CA -0.566 52.571 53.050 0.144 0.000 0.846 454 N CB 0.411 38.993 38.487 0.157 0.000 1.050 454 N HN 0.145 nan 8.380 nan 0.000 0.502 455 T N 1.183 115.830 114.554 0.155 0.000 2.871 455 T HA 0.008 4.335 4.350 -0.038 0.000 0.296 455 T C 0.596 175.373 174.700 0.128 0.000 0.998 455 T CA 0.001 62.200 62.100 0.165 0.000 1.162 455 T CB 1.244 70.171 68.868 0.100 0.000 0.947 455 T HN 0.231 nan 8.240 nan 0.000 0.536 456 L N 3.012 124.309 121.223 0.124 0.000 3.076 456 L HA 0.458 4.775 4.340 -0.038 0.000 0.271 456 L C 0.069 176.915 176.870 -0.040 0.000 1.152 456 L CA 0.279 55.093 54.840 -0.043 0.000 0.996 456 L CB 0.778 42.634 42.059 -0.340 0.000 1.453 456 L HN 0.743 nan 8.230 nan 0.000 0.571 457 C N 0.486 119.813 119.300 0.044 0.000 2.608 457 C HA 0.846 5.283 4.460 -0.038 0.000 0.325 457 C C 0.102 175.156 174.990 0.108 0.000 1.147 457 C CA -0.517 58.537 59.018 0.061 0.000 1.359 457 C CB 0.532 28.322 27.740 0.082 0.000 1.912 457 C HN 0.452 nan 8.230 nan 0.000 0.466 458 A N 4.998 127.881 122.820 0.106 0.000 2.293 458 A HA 0.662 4.960 4.320 -0.038 0.000 0.302 458 A C -0.282 177.432 177.584 0.217 0.000 1.119 458 A CA -0.418 51.697 52.037 0.129 0.000 0.823 458 A CB 0.481 19.539 19.000 0.097 0.000 1.097 458 A HN 0.898 nan 8.150 nan 0.000 0.491 459 K N 1.521 122.024 120.400 0.172 0.000 2.355 459 K HA 0.308 4.605 4.320 -0.038 0.000 0.270 459 K C -0.539 176.217 176.600 0.260 0.000 1.003 459 K CA 0.346 56.730 56.287 0.161 0.000 0.957 459 K CB 0.594 33.129 32.500 0.059 0.000 0.939 459 K HN 0.791 nan 8.250 nan 0.000 0.482 460 W N 0.820 122.128 121.300 0.013 0.000 3.066 460 W HA 0.416 5.055 4.660 -0.035 0.000 0.330 460 W C -1.463 175.063 176.519 0.012 0.000 1.253 460 W CA -0.747 56.605 57.345 0.010 0.000 1.187 460 W CB 0.763 30.227 29.460 0.008 0.000 1.434 460 W HN 0.494 nan 8.180 nan 0.000 0.572 461 E N 1.650 121.920 120.200 0.117 0.000 2.293 461 E HA 0.362 4.689 4.350 -0.038 0.000 0.270 461 E C -1.023 175.683 176.600 0.177 0.000 0.879 461 E CA -1.394 54.955 56.400 -0.086 0.000 0.756 461 E CB 3.098 32.779 29.700 -0.032 0.000 1.208 461 E HN 0.283 nan 8.360 nan 0.000 0.428 462 M N 4.899 124.535 119.600 0.060 0.000 2.194 462 M HA 0.197 4.654 4.480 -0.038 0.000 0.347 462 M C -2.366 174.017 176.300 0.138 0.000 1.439 462 M CA -1.786 53.667 55.300 0.255 0.000 1.131 462 M CB 0.393 33.112 32.600 0.199 0.000 1.733 462 M HN 0.191 nan 8.290 nan 0.000 0.467 463 P HA 0.147 nan 4.420 nan 0.000 0.276 463 P C -0.388 176.952 177.300 0.067 0.000 1.244 463 P CA -0.089 63.062 63.100 0.084 0.000 0.801 463 P CB 0.904 32.650 31.700 0.076 0.000 1.006 464 E N 1.096 121.323 120.200 0.044 0.000 2.047 464 E HA -0.142 4.185 4.350 -0.038 0.000 0.191 464 E C 0.244 176.864 176.600 0.033 0.000 0.987 464 E CA 1.420 57.841 56.400 0.035 0.000 0.799 464 E CB 0.157 29.871 29.700 0.023 0.000 0.752 464 E HN 0.592 nan 8.360 nan 0.000 0.449 465 E N -0.593 119.623 120.200 0.026 0.000 2.275 465 E HA 0.477 4.804 4.350 -0.038 0.000 0.270 465 E C -1.614 174.991 176.600 0.008 0.000 0.882 465 E CA -0.536 55.873 56.400 0.015 0.000 0.758 465 E CB 1.610 31.313 29.700 0.004 0.000 1.195 465 E HN 0.074 nan 8.360 nan 0.000 0.419 466 S N 2.389 118.089 115.700 -0.001 0.000 2.643 466 S HA 0.492 4.939 4.470 -0.038 0.000 0.266 466 S C -2.122 172.451 174.600 -0.045 0.000 1.130 466 S CA -0.849 57.341 58.200 -0.018 0.000 0.817 466 S CB 1.060 64.267 63.200 0.011 0.000 1.107 466 S HN 0.537 nan 8.310 nan 0.000 0.471 467 K N 0.343 120.696 120.400 -0.079 0.000 2.536 467 K HA 0.814 5.111 4.320 -0.038 0.000 0.269 467 K C -0.564 176.026 176.600 -0.016 0.000 0.965 467 K CA -0.948 55.275 56.287 -0.108 0.000 0.860 467 K CB 1.578 33.833 32.500 -0.410 0.000 1.423 467 K HN 0.870 nan 8.250 nan 0.000 0.438 468 G N 0.373 109.252 108.800 0.132 0.000 2.698 468 G HA2 0.514 4.451 3.960 -0.038 0.000 0.293 468 G HA3 0.514 4.451 3.960 -0.038 0.000 0.293 468 G C -2.013 172.971 174.900 0.141 0.000 1.437 468 G CA -0.684 44.487 45.100 0.118 0.000 0.852 468 G HN 0.478 nan 8.290 nan 0.000 0.499 469 V N 0.052 119.915 119.914 -0.084 0.000 2.735 469 V HA 0.931 5.028 4.120 -0.038 0.000 0.310 469 V C 0.184 175.973 176.094 -0.508 0.000 1.061 469 V CA 0.059 62.051 62.300 -0.514 0.000 0.913 469 V CB 1.939 33.173 31.823 -0.982 0.000 1.005 469 V HN 1.398 nan 8.190 nan 0.000 0.428 470 G N 6.292 114.740 108.800 -0.586 0.000 2.487 470 G HA2 0.656 4.593 3.960 -0.038 0.000 0.314 470 G HA3 0.656 4.593 3.960 -0.038 0.000 0.314 470 G C -1.293 173.253 174.900 -0.591 0.000 1.267 470 G CA -0.613 44.193 45.100 -0.491 0.000 0.937 470 G HN 0.772 nan 8.290 nan 0.000 0.481 471 L N 1.431 122.280 121.223 -0.624 0.000 2.334 471 L HA 0.876 5.194 4.340 -0.038 0.000 0.273 471 L C 0.262 176.796 176.870 -0.560 0.000 1.013 471 L CA -0.906 53.550 54.840 -0.639 0.000 0.816 471 L CB 2.145 43.724 42.059 -0.800 0.000 1.278 471 L HN 0.645 nan 8.230 nan 0.000 0.431 472 A N 1.303 123.979 122.820 -0.240 0.000 2.589 472 A HA 0.525 4.822 4.320 -0.038 0.000 0.296 472 A C -1.737 175.884 177.584 0.061 0.000 1.062 472 A CA -0.596 51.348 52.037 -0.156 0.000 0.686 472 A CB 1.622 20.481 19.000 -0.236 0.000 1.282 472 A HN 0.670 nan 8.150 nan 0.000 0.404 473 D N 1.711 122.158 120.400 0.079 0.000 2.456 473 D HA 0.555 5.172 4.640 -0.038 0.000 0.219 473 D C 0.635 177.016 176.300 0.136 0.000 1.126 473 D CA 0.633 54.696 54.000 0.106 0.000 0.890 473 D CB 1.169 42.062 40.800 0.154 0.000 1.025 473 D HN 0.834 nan 8.370 nan 0.000 0.511 474 A N 3.947 126.804 122.820 0.063 0.000 2.327 474 A HA 0.349 4.646 4.320 -0.038 0.000 0.255 474 A C -1.242 176.294 177.584 -0.079 0.000 1.099 474 A CA -0.915 51.142 52.037 0.034 0.000 0.801 474 A CB 0.165 19.141 19.000 -0.040 0.000 1.062 474 A HN 0.374 nan 8.150 nan 0.000 0.496 475 P HA -0.145 nan 4.420 nan 0.000 0.217 475 P C 1.051 178.308 177.300 -0.072 0.000 1.148 475 P CA 1.544 64.348 63.100 -0.493 0.000 0.828 475 P CB 0.078 31.556 31.700 -0.370 0.000 0.783 476 R N -2.012 118.490 120.500 0.004 0.000 2.280 476 R HA 0.371 4.689 4.340 -0.038 0.000 0.195 476 R C 1.182 177.528 176.300 0.076 0.000 0.935 476 R CA 0.542 56.684 56.100 0.070 0.000 1.033 476 R CB 0.210 30.576 30.300 0.109 0.000 0.964 476 R HN 0.225 nan 8.270 nan 0.000 0.489 477 G N 0.230 109.056 108.800 0.045 0.000 2.250 477 G HA2 0.042 3.979 3.960 -0.038 0.000 0.252 477 G HA3 0.042 3.979 3.960 -0.038 0.000 0.252 477 G C -1.425 173.452 174.900 -0.037 0.000 1.325 477 G CA -0.572 44.534 45.100 0.011 0.000 1.091 477 G HN 0.181 nan 8.290 nan 0.000 0.476 478 A N -0.120 122.572 122.820 -0.214 0.000 2.476 478 A HA 0.574 4.872 4.320 -0.038 0.000 0.275 478 A C -0.078 177.487 177.584 -0.032 0.000 1.133 478 A CA 0.653 52.403 52.037 -0.479 0.000 0.797 478 A CB 0.156 18.320 19.000 -1.393 0.000 1.081 478 A HN 1.997 nan 8.150 nan 0.000 0.510 479 L N 3.617 124.994 121.223 0.255 0.000 2.341 479 L HA 0.773 5.090 4.340 -0.038 0.000 0.278 479 L C -0.036 177.057 176.870 0.371 0.000 1.005 479 L CA 0.198 55.225 54.840 0.313 0.000 0.818 479 L CB 2.064 44.159 42.059 0.059 0.000 1.259 479 L HN 0.665 nan 8.230 nan 0.000 0.418 480 S N 2.434 118.350 115.700 0.360 0.000 2.575 480 S HA 0.601 5.048 4.470 -0.038 0.000 0.278 480 S C -1.005 173.663 174.600 0.113 0.000 1.139 480 S CA -0.744 57.461 58.200 0.009 0.000 0.954 480 S CB 0.932 64.057 63.200 -0.124 0.000 1.054 480 S HN 0.771 nan 8.310 nan 0.000 0.483 481 H N 0.839 119.659 119.070 -0.417 0.000 2.469 481 H HA 0.481 5.035 4.556 -0.003 0.000 0.342 481 H C -1.505 173.436 175.328 -0.646 0.000 1.115 481 H CA -0.697 55.169 56.048 -0.304 0.000 1.204 481 H CB 1.277 30.969 29.762 -0.117 0.000 1.492 481 H HN 0.633 nan 8.280 nan 0.000 0.499 482 W N 3.884 124.890 121.300 -0.489 0.000 2.781 482 W HA 0.474 5.101 4.660 -0.056 0.000 0.333 482 W C -0.781 175.431 176.519 -0.513 0.000 1.047 482 W CA -0.558 56.532 57.345 -0.425 0.000 1.236 482 W CB 1.184 30.385 29.460 -0.432 0.000 1.394 482 W HN 0.314 nan 8.180 nan 0.000 0.466 483 I N 3.488 124.024 120.570 -0.057 0.000 2.465 483 I HA 0.509 4.657 4.170 -0.038 0.000 0.291 483 I C -0.365 175.835 176.117 0.138 0.000 1.014 483 I CA -1.233 60.024 61.300 -0.071 0.000 1.093 483 I CB 1.154 39.098 38.000 -0.094 0.000 1.267 483 I HN 0.393 nan 8.210 nan 0.000 0.431 484 R N 7.802 128.372 120.500 0.117 0.000 2.255 484 R HA 0.560 4.877 4.340 -0.038 0.000 0.326 484 R C -1.035 175.306 176.300 0.068 0.000 0.986 484 R CA -0.629 55.508 56.100 0.062 0.000 0.847 484 R CB 1.462 31.796 30.300 0.057 0.000 1.111 484 R HN 0.544 nan 8.270 nan 0.000 0.452 485 I N 2.677 123.276 120.570 0.047 0.000 2.392 485 I HA 0.322 4.469 4.170 -0.038 0.000 0.295 485 I C -0.005 176.136 176.117 0.039 0.000 0.985 485 I CA -0.419 60.916 61.300 0.058 0.000 1.221 485 I CB 1.416 39.456 38.000 0.066 0.000 1.366 485 I HN 0.399 nan 8.210 nan 0.000 0.467 486 K N 3.995 124.421 120.400 0.043 0.000 2.535 486 K HA 0.474 4.772 4.320 -0.038 0.000 0.251 486 K C 0.154 176.775 176.600 0.034 0.000 0.942 486 K CA -0.337 55.969 56.287 0.031 0.000 0.798 486 K CB 1.834 34.349 32.500 0.025 0.000 1.267 486 K HN 0.783 nan 8.250 nan 0.000 0.434 487 G N 3.779 112.597 108.800 0.029 0.000 2.283 487 G HA2 -0.336 3.602 3.960 -0.038 0.000 0.280 487 G HA3 -0.336 3.602 3.960 -0.038 0.000 0.280 487 G C 0.125 175.048 174.900 0.038 0.000 1.029 487 G CA 0.940 46.057 45.100 0.029 0.000 0.840 487 G HN 0.872 nan 8.290 nan 0.000 0.505 488 K N -2.657 117.772 120.400 0.048 0.000 3.426 488 K HA -0.217 4.081 4.320 -0.038 0.000 0.315 488 K C 0.897 177.541 176.600 0.074 0.000 1.293 488 K CA 1.945 58.272 56.287 0.066 0.000 0.955 488 K CB -0.560 31.977 32.500 0.060 0.000 1.238 488 K HN 0.514 nan 8.250 nan 0.000 0.441 489 K N 0.447 120.884 120.400 0.062 0.000 2.306 489 K HA 0.453 4.751 4.320 -0.038 0.000 0.236 489 K C 0.324 176.965 176.600 0.068 0.000 1.013 489 K CA -0.883 55.440 56.287 0.060 0.000 0.857 489 K CB 0.899 33.424 32.500 0.042 0.000 1.214 489 K HN 0.013 nan 8.250 nan 0.000 0.449 490 I N 2.062 122.673 120.570 0.068 0.000 2.578 490 I HA -0.109 4.038 4.170 -0.038 0.000 0.286 490 I C 1.094 177.256 176.117 0.075 0.000 1.126 490 I CA 0.446 61.802 61.300 0.093 0.000 1.380 490 I CB 0.232 38.282 38.000 0.084 0.000 1.408 490 I HN 0.583 nan 8.210 nan 0.000 0.532 491 D N 4.721 125.171 120.400 0.083 0.000 2.262 491 D HA -0.008 4.610 4.640 -0.038 0.000 0.212 491 D C 0.239 176.588 176.300 0.082 0.000 0.964 491 D CA 0.872 54.912 54.000 0.066 0.000 0.875 491 D CB 0.437 41.268 40.800 0.052 0.000 0.996 491 D HN 0.470 nan 8.370 nan 0.000 0.497 492 N N -0.915 117.854 118.700 0.114 0.000 2.371 492 N HA 0.262 4.979 4.740 -0.038 0.000 0.280 492 N C -2.197 173.433 175.510 0.200 0.000 1.084 492 N CA -0.577 52.554 53.050 0.135 0.000 0.892 492 N CB 0.962 39.515 38.487 0.109 0.000 1.653 492 N HN -0.075 nan 8.380 nan 0.000 0.480 493 F N 2.357 122.339 119.950 0.054 0.000 2.617 493 F HA 0.461 4.961 4.527 -0.045 0.000 0.325 493 F C -1.082 174.738 175.800 0.035 0.000 1.179 493 F CA -0.383 57.648 58.000 0.050 0.000 0.965 493 F CB 1.292 40.289 39.000 -0.006 0.000 1.232 493 F HN 0.258 nan 8.300 nan 0.000 0.461 494 Q N 5.815 125.669 119.800 0.089 0.000 2.333 494 Q HA 0.512 4.829 4.340 -0.038 0.000 0.267 494 Q C -1.445 174.614 176.000 0.098 0.000 1.012 494 Q CA -0.998 54.871 55.803 0.110 0.000 0.824 494 Q CB 2.982 31.721 28.738 0.001 0.000 1.290 494 Q HN 0.584 nan 8.270 nan 0.000 0.449 495 L N 1.680 122.921 121.223 0.030 0.000 2.309 495 L HA 0.532 4.850 4.340 -0.038 0.000 0.282 495 L C -0.353 176.530 176.870 0.023 0.000 1.036 495 L CA -0.618 54.140 54.840 -0.138 0.000 0.806 495 L CB 1.712 43.359 42.059 -0.686 0.000 1.220 495 L HN 0.255 nan 8.230 nan 0.000 0.429 496 V N 4.037 124.074 119.914 0.205 0.000 2.443 496 V HA 0.604 4.702 4.120 -0.038 0.000 0.293 496 V C -0.353 175.944 176.094 0.339 0.000 1.021 496 V CA -0.634 61.804 62.300 0.230 0.000 0.848 496 V CB 1.908 33.885 31.823 0.257 0.000 0.998 496 V HN 0.462 nan 8.190 nan 0.000 0.424 497 V N 6.537 126.631 119.914 0.299 0.000 2.715 497 V HA 0.439 4.536 4.120 -0.038 0.000 0.310 497 V C -1.482 174.852 176.094 0.400 0.000 1.054 497 V CA -1.752 60.757 62.300 0.350 0.000 0.928 497 V CB 2.234 34.267 31.823 0.350 0.000 1.007 497 V HN 0.557 nan 8.190 nan 0.000 0.437 498 P HA -0.163 nan 4.420 nan 0.000 0.215 498 P C 1.654 179.152 177.300 0.331 0.000 1.163 498 P CA 1.652 64.953 63.100 0.335 0.000 0.894 498 P CB 0.178 31.991 31.700 0.189 0.000 0.791 499 S N -0.894 114.967 115.700 0.268 0.000 2.419 499 S HA -0.111 4.336 4.470 -0.038 0.000 0.233 499 S C 1.858 176.576 174.600 0.197 0.000 1.016 499 S CA 1.822 60.158 58.200 0.227 0.000 0.974 499 S CB -1.231 62.094 63.200 0.208 0.000 0.786 499 S HN 0.357 nan 8.310 nan 0.000 0.492 500 T N 0.509 115.183 114.554 0.200 0.000 2.708 500 T HA -0.140 4.187 4.350 -0.038 0.000 0.266 500 T C 1.349 176.060 174.700 0.018 0.000 1.037 500 T CA 1.191 63.343 62.100 0.087 0.000 1.146 500 T CB -0.496 68.398 68.868 0.045 0.000 0.865 500 T HN 0.546 nan 8.240 nan 0.000 0.435 501 W N 2.049 123.395 121.300 0.076 0.000 2.333 501 W HA -0.100 4.541 4.660 -0.032 0.000 0.316 501 W C 2.495 179.026 176.519 0.019 0.000 1.215 501 W CA 0.736 58.103 57.345 0.036 0.000 1.278 501 W CB -0.436 29.040 29.460 0.026 0.000 1.154 501 W HN 0.188 nan 8.180 nan 0.000 0.486 502 N N -0.648 118.213 118.700 0.270 0.000 2.251 502 N HA -0.006 4.711 4.740 -0.038 0.000 0.181 502 N C 1.343 176.804 175.510 -0.082 0.000 1.019 502 N CA 1.117 54.237 53.050 0.117 0.000 0.862 502 N CB -0.460 38.157 38.487 0.216 0.000 0.992 502 N HN 0.137 nan 8.380 nan 0.000 0.429 503 L N -0.394 120.824 121.223 -0.009 0.000 2.858 503 L HA 0.374 4.692 4.340 -0.038 0.000 0.251 503 L C 1.185 178.060 176.870 0.009 0.000 1.149 503 L CA -0.282 54.535 54.840 -0.037 0.000 0.955 503 L CB 0.579 42.644 42.059 0.011 0.000 1.289 503 L HN -0.051 nan 8.230 nan 0.000 0.542 504 G N 0.687 109.490 108.800 0.006 0.000 2.683 504 G HA2 0.294 4.231 3.960 -0.038 0.000 0.260 504 G HA3 0.294 4.231 3.960 -0.038 0.000 0.260 504 G C -2.358 172.517 174.900 -0.040 0.000 1.238 504 G CA -0.558 44.534 45.100 -0.014 0.000 0.934 504 G HN -0.108 nan 8.290 nan 0.000 0.534 505 P HA 0.242 nan 4.420 nan 0.000 0.312 505 P C -0.221 177.022 177.300 -0.095 0.000 1.308 505 P CA -0.773 62.235 63.100 -0.152 0.000 0.743 505 P CB 0.835 32.165 31.700 -0.617 0.000 1.364 506 R N -0.839 119.594 120.500 -0.112 0.000 2.698 506 R HA 0.348 4.665 4.340 -0.038 0.000 0.266 506 R C 1.199 177.487 176.300 -0.020 0.000 1.026 506 R CA 0.409 56.396 56.100 -0.188 0.000 1.102 506 R CB -0.554 29.385 30.300 -0.601 0.000 0.978 506 R HN 0.564 nan 8.270 nan 0.000 0.436 507 G N 0.367 109.176 108.800 0.016 0.000 2.553 507 G HA2 0.287 4.224 3.960 -0.038 0.000 0.278 507 G HA3 0.287 4.224 3.960 -0.038 0.000 0.278 507 G C 0.710 175.737 174.900 0.211 0.000 1.349 507 G CA -0.014 45.143 45.100 0.094 0.000 1.037 507 G HN 0.662 nan 8.290 nan 0.000 0.508 508 A N -1.339 121.584 122.820 0.172 0.000 2.070 508 A HA -0.043 4.254 4.320 -0.038 0.000 0.220 508 A C 2.150 179.827 177.584 0.155 0.000 1.159 508 A CA 1.676 53.800 52.037 0.145 0.000 0.656 508 A CB -0.318 18.731 19.000 0.082 0.000 0.800 508 A HN 0.633 nan 8.150 nan 0.000 0.453 509 Q N -1.510 118.371 119.800 0.136 0.000 2.444 509 Q HA 0.262 4.580 4.340 -0.038 0.000 0.206 509 Q C 1.144 177.206 176.000 0.104 0.000 0.948 509 Q CA 0.431 56.294 55.803 0.101 0.000 0.946 509 Q CB 0.040 28.820 28.738 0.071 0.000 1.027 509 Q HN 0.844 nan 8.270 nan 0.000 0.513 510 G N 2.106 110.999 108.800 0.156 0.000 2.148 510 G HA2 -0.245 3.692 3.960 -0.038 0.000 0.254 510 G HA3 -0.245 3.692 3.960 -0.038 0.000 0.254 510 G C -0.471 174.347 174.900 -0.138 0.000 0.981 510 G CA 0.293 45.389 45.100 -0.007 0.000 0.670 510 G HN 0.519 nan 8.290 nan 0.000 0.528 511 D N 0.606 120.962 120.400 -0.072 0.000 2.312 511 D HA 0.360 4.977 4.640 -0.038 0.000 0.252 511 D C 0.465 176.692 176.300 -0.121 0.000 1.150 511 D CA -0.270 53.682 54.000 -0.080 0.000 0.870 511 D CB 1.171 41.956 40.800 -0.025 0.000 1.153 511 D HN 0.292 nan 8.370 nan 0.000 0.457 512 K N 1.082 121.393 120.400 -0.148 0.000 2.414 512 K HA 0.083 4.381 4.320 -0.038 0.000 0.272 512 K C 0.904 177.445 176.600 -0.099 0.000 0.993 512 K CA -0.216 55.975 56.287 -0.161 0.000 0.964 512 K CB 0.539 32.923 32.500 -0.194 0.000 0.925 512 K HN 0.670 nan 8.250 nan 0.000 0.487 513 S N 2.451 118.097 115.700 -0.090 0.000 2.617 513 S HA 0.105 4.553 4.470 -0.038 0.000 0.259 513 S C -1.807 172.750 174.600 -0.070 0.000 1.301 513 S CA -1.204 56.960 58.200 -0.060 0.000 0.984 513 S CB 0.703 63.866 63.200 -0.060 0.000 0.954 513 S HN 0.329 nan 8.310 nan 0.000 0.572 514 P HA -0.125 nan 4.420 nan 0.000 0.214 514 P C 1.750 178.957 177.300 -0.156 0.000 1.163 514 P CA 0.826 63.914 63.100 -0.019 0.000 0.889 514 P CB -0.236 31.522 31.700 0.097 0.000 0.790 515 V N -0.028 119.586 119.914 -0.500 0.000 2.343 515 V HA -0.273 3.824 4.120 -0.038 0.000 0.247 515 V C 2.147 178.121 176.094 -0.200 0.000 1.051 515 V CA 2.042 63.973 62.300 -0.614 0.000 1.036 515 V CB -0.964 30.456 31.823 -0.671 0.000 0.654 515 V HN 0.106 nan 8.190 nan 0.000 0.451 516 E N -0.482 119.624 120.200 -0.157 0.000 2.077 516 E HA -0.276 4.052 4.350 -0.038 0.000 0.193 516 E C 2.185 178.717 176.600 -0.114 0.000 0.989 516 E CA 1.516 57.834 56.400 -0.135 0.000 0.800 516 E CB -0.144 29.451 29.700 -0.175 0.000 0.746 516 E HN 0.777 nan 8.360 nan 0.000 0.452 517 E N 0.768 120.919 120.200 -0.082 0.000 2.047 517 E HA -0.185 4.142 4.350 -0.038 0.000 0.191 517 E C 2.055 178.666 176.600 0.018 0.000 0.987 517 E CA 0.986 57.359 56.400 -0.045 0.000 0.799 517 E CB -0.089 29.596 29.700 -0.026 0.000 0.752 517 E HN 0.202 nan 8.360 nan 0.000 0.449 518 A N 1.040 123.913 122.820 0.087 0.000 1.978 518 A HA -0.132 4.165 4.320 -0.038 0.000 0.220 518 A C 2.176 179.847 177.584 0.144 0.000 1.170 518 A CA 1.003 53.154 52.037 0.190 0.000 0.636 518 A CB -0.563 18.691 19.000 0.423 0.000 0.810 518 A HN 0.353 nan 8.150 nan 0.000 0.448 519 L N 0.127 121.401 121.223 0.084 0.000 2.291 519 L HA -0.016 4.301 4.340 -0.038 0.000 0.214 519 L C 0.162 177.054 176.870 0.037 0.000 1.120 519 L CA -0.105 54.778 54.840 0.073 0.000 0.799 519 L CB -0.278 41.807 42.059 0.044 0.000 0.925 519 L HN 0.261 nan 8.230 nan 0.000 0.446 520 I N 0.807 121.378 120.570 0.001 0.000 2.618 520 I HA 0.054 4.201 4.170 -0.038 0.000 0.284 520 I C 1.477 177.592 176.117 -0.003 0.000 1.146 520 I CA 0.980 62.269 61.300 -0.018 0.000 1.425 520 I CB -0.179 37.792 38.000 -0.048 0.000 1.383 520 I HN 0.363 nan 8.210 nan 0.000 0.562 521 G N 4.496 113.294 108.800 -0.005 0.000 2.176 521 G HA2 -0.246 3.692 3.960 -0.038 0.000 0.253 521 G HA3 -0.246 3.692 3.960 -0.038 0.000 0.253 521 G C 0.493 175.378 174.900 -0.026 0.000 0.979 521 G CA 0.164 45.256 45.100 -0.013 0.000 0.641 521 G HN 0.593 nan 8.290 nan 0.000 0.530 522 T N 4.102 118.655 114.554 -0.002 0.000 2.871 522 T HA 0.432 4.759 4.350 -0.038 0.000 0.296 522 T C -1.800 172.910 174.700 0.016 0.000 0.998 522 T CA 0.318 62.416 62.100 -0.004 0.000 1.162 522 T CB 1.566 70.485 68.868 0.084 0.000 0.947 522 T HN 0.325 nan 8.240 nan 0.000 0.536 523 P HA 0.388 nan 4.420 nan 0.000 0.284 523 P C -0.848 176.523 177.300 0.117 0.000 1.253 523 P CA -0.571 62.558 63.100 0.048 0.000 0.800 523 P CB 0.798 32.512 31.700 0.022 0.000 0.961 524 I N 2.331 122.975 120.570 0.124 0.000 2.437 524 I HA 0.205 4.353 4.170 -0.038 0.000 0.279 524 I C 1.371 177.558 176.117 0.118 0.000 1.028 524 I CA -0.794 60.581 61.300 0.126 0.000 1.142 524 I CB 0.815 38.872 38.000 0.096 0.000 1.266 524 I HN 0.373 nan 8.210 nan 0.000 0.461 525 A N 4.416 127.330 122.820 0.156 0.000 1.930 525 A HA -0.091 4.206 4.320 -0.038 0.000 0.217 525 A C 0.679 178.275 177.584 0.021 0.000 1.175 525 A CA 1.443 53.554 52.037 0.123 0.000 0.627 525 A CB -0.073 19.048 19.000 0.202 0.000 0.815 525 A HN 0.672 nan 8.150 nan 0.000 0.443 526 D N -2.374 118.021 120.400 -0.010 0.000 2.375 526 D HA 0.284 4.901 4.640 -0.038 0.000 0.241 526 D C -2.297 173.906 176.300 -0.162 0.000 1.361 526 D CA -1.790 52.140 54.000 -0.118 0.000 0.995 526 D CB 1.485 42.139 40.800 -0.244 0.000 1.312 526 D HN -0.077 nan 8.370 nan 0.000 0.576 527 P HA -0.175 nan 4.420 nan 0.000 0.219 527 P C 1.232 178.309 177.300 -0.373 0.000 1.146 527 P CA 0.771 63.578 63.100 -0.489 0.000 0.808 527 P CB 0.559 31.553 31.700 -1.176 0.000 0.779 528 K N 0.554 120.784 120.400 -0.283 0.000 2.147 528 K HA -0.091 4.207 4.320 -0.038 0.000 0.205 528 K C 0.839 177.263 176.600 -0.293 0.000 1.049 528 K CA 1.151 57.309 56.287 -0.214 0.000 0.936 528 K CB -0.045 32.366 32.500 -0.148 0.000 0.722 528 K HN 0.081 nan 8.250 nan 0.000 0.446 529 R N 0.386 120.648 120.500 -0.396 0.000 2.644 529 R HA 0.205 4.522 4.340 -0.038 0.000 0.271 529 R C -2.466 173.423 176.300 -0.685 0.000 1.687 529 R CA -1.291 54.272 56.100 -0.894 0.000 1.655 529 R CB 1.415 31.407 30.300 -0.512 0.000 1.285 529 R HN 0.033 nan 8.270 nan 0.000 0.643 530 P HA -0.005 nan 4.420 nan 0.000 0.220 530 P C 0.962 178.266 177.300 0.006 0.000 1.806 530 P CA 0.018 63.042 63.100 -0.127 0.000 0.976 530 P CB 0.757 32.423 31.700 -0.056 0.000 1.952 531 V N 2.264 122.178 119.914 -0.000 0.000 2.469 531 V HA -0.276 3.821 4.120 -0.038 0.000 0.251 531 V C 1.905 177.964 176.094 -0.059 0.000 1.064 531 V CA 2.152 64.487 62.300 0.059 0.000 1.066 531 V CB -0.658 31.141 31.823 -0.040 0.000 0.667 531 V HN 0.190 nan 8.190 nan 0.000 0.461 532 E N 0.245 120.471 120.200 0.043 0.000 2.153 532 E HA -0.183 4.144 4.350 -0.038 0.000 0.194 532 E C 1.933 178.667 176.600 0.222 0.000 0.988 532 E CA 1.833 58.366 56.400 0.222 0.000 0.811 532 E CB -0.319 29.651 29.700 0.449 0.000 0.746 532 E HN 0.686 nan 8.360 nan 0.000 0.466 533 I N 0.366 121.017 120.570 0.135 0.000 2.252 533 I HA -0.255 3.893 4.170 -0.038 0.000 0.245 533 I C 2.059 178.196 176.117 0.033 0.000 1.102 533 I CA 0.906 62.273 61.300 0.110 0.000 1.385 533 I CB -0.217 37.839 38.000 0.092 0.000 1.064 533 I HN 0.108 nan 8.210 nan 0.000 0.414 534 L N 0.143 121.344 121.223 -0.037 0.000 2.042 534 L HA -0.227 4.090 4.340 -0.038 0.000 0.210 534 L C 2.771 179.536 176.870 -0.175 0.000 1.076 534 L CA 1.468 56.178 54.840 -0.217 0.000 0.749 534 L CB -0.675 41.304 42.059 -0.132 0.000 0.893 534 L HN 0.180 nan 8.230 nan 0.000 0.432 535 R N -0.675 119.709 120.500 -0.195 0.000 2.083 535 R HA -0.149 4.169 4.340 -0.038 0.000 0.237 535 R C 2.344 178.729 176.300 0.142 0.000 1.137 535 R CA 2.028 57.949 56.100 -0.299 0.000 0.951 535 R CB -0.596 29.026 30.300 -1.130 0.000 0.851 535 R HN 0.319 nan 8.270 nan 0.000 0.434 536 T N 0.415 115.107 114.554 0.230 0.000 2.770 536 T HA -0.062 4.266 4.350 -0.038 0.000 0.263 536 T C 1.957 176.891 174.700 0.390 0.000 1.039 536 T CA 1.115 63.450 62.100 0.391 0.000 1.142 536 T CB -0.059 69.069 68.868 0.434 0.000 0.868 536 T HN -0.022 nan 8.240 nan 0.000 0.435 537 V N 1.102 121.150 119.914 0.224 0.000 2.261 537 V HA -0.221 3.876 4.120 -0.038 0.000 0.246 537 V C 2.153 178.381 176.094 0.223 0.000 1.047 537 V CA 1.845 64.250 62.300 0.175 0.000 1.015 537 V CB -0.740 31.080 31.823 -0.005 0.000 0.642 537 V HN 0.644 nan 8.190 nan 0.000 0.446 538 H N -0.144 119.016 119.070 0.150 0.000 2.422 538 H HA -0.139 4.393 4.556 -0.040 0.000 0.298 538 H C 2.264 177.546 175.328 -0.077 0.000 1.098 538 H CA 1.108 57.179 56.048 0.039 0.000 1.315 538 H CB -0.125 29.601 29.762 -0.060 0.000 1.382 538 H HN 0.478 nan 8.280 nan 0.000 0.523 539 A N 0.569 123.467 122.820 0.129 0.000 1.978 539 A HA -0.170 4.128 4.320 -0.038 0.000 0.220 539 A C 1.684 179.286 177.584 0.030 0.000 1.170 539 A CA 1.212 53.320 52.037 0.119 0.000 0.636 539 A CB -0.723 18.448 19.000 0.285 0.000 0.810 539 A HN 0.348 nan 8.150 nan 0.000 0.448 540 F N -0.533 119.477 119.950 0.100 0.000 2.748 540 F HA 0.060 4.564 4.527 -0.038 0.000 0.299 540 F C 0.728 176.542 175.800 0.023 0.000 1.154 540 F CA 0.804 58.852 58.000 0.079 0.000 1.446 540 F CB -0.030 39.033 39.000 0.105 0.000 1.112 540 F HN 0.285 nan 8.300 nan 0.000 0.584 541 D N 0.002 120.480 120.400 0.130 0.000 2.828 541 D HA -0.143 4.475 4.640 -0.038 0.000 0.241 541 D C -2.428 173.967 176.300 0.157 0.000 1.142 541 D CA -0.162 53.831 54.000 -0.013 0.000 0.755 541 D CB -0.353 40.253 40.800 -0.323 0.000 1.014 541 D HN 0.113 nan 8.370 nan 0.000 0.420 545 A N 0.570 123.469 122.820 0.130 0.000 1.933 545 A HA -0.174 4.123 4.320 -0.038 0.000 0.218 545 A C 2.430 180.108 177.584 0.158 0.000 1.175 545 A CA 2.277 54.384 52.037 0.116 0.000 0.628 545 A CB -0.915 18.142 19.000 0.095 0.000 0.814 545 A HN 0.500 nan 8.150 nan 0.000 0.444 546 C N -1.134 118.293 119.300 0.211 0.000 2.436 546 C HA -0.009 4.428 4.460 -0.038 0.000 0.277 546 C C 3.051 178.275 174.990 0.392 0.000 1.241 546 C CA 0.966 60.167 59.018 0.305 0.000 1.721 546 C CB -1.511 26.434 27.740 0.341 0.000 2.043 546 C HN 0.691 nan 8.230 nan 0.000 0.472 547 G N -0.518 108.462 108.800 0.300 0.000 2.432 547 G HA2 -0.119 3.818 3.960 -0.038 0.000 0.219 547 G HA3 -0.119 3.818 3.960 -0.038 0.000 0.219 547 G C 1.571 176.599 174.900 0.214 0.000 1.135 547 G CA 1.478 46.747 45.100 0.282 0.000 0.767 547 G HN 0.441 nan 8.290 nan 0.000 0.550 548 V N 1.316 121.303 119.914 0.121 0.000 2.575 548 V HA 0.109 4.207 4.120 -0.038 0.000 0.242 548 V C 1.193 176.938 176.094 -0.583 0.000 1.045 548 V CA 0.771 63.028 62.300 -0.073 0.000 1.065 548 V CB -0.751 31.150 31.823 0.129 0.000 0.717 548 V HN 0.760 nan 8.190 nan 0.000 0.467 549 H N 0.000 119.068 119.070 -0.003 0.000 2.539 549 H HA 0.000 4.438 4.556 -0.196 0.000 0.296 549 H CA 0.000 55.977 56.048 -0.118 0.000 1.023 549 H CB 0.000 29.706 29.762 -0.094 0.000 1.292 549 H HN 0.000 nan 8.280 nan 0.000 0.496