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 1k56_1_B DATA FIRST_RESID 21 DATA SEQUENCE SITENTSWNK EFSAEAVNGV FVLcKSSSKS cATNDLARAS KEYLPASTFX DATA SEQUENCE IPNAIIGLET GVIKNEHQVF KWDGKPRAMK QWERDLTLRG AIQVSAVPVF DATA SEQUENCE QQIAREVGEV RMQKYLKKFS YGNQNISGGI DKFWLEGQLR ISAVNQVEFL DATA SEQUENCE ESLYLNKLSA SKENQLIVKE ALVTEAAPEY LVHSKTGFSG VGTESNPGVA DATA SEQUENCE WWVGWVEKET EVYFFAFNMD IDNESKLPLR KSIPTKIMES EGII 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 21 S HA 0.000 nan 4.470 nan 0.000 0.327 21 S C 0.000 174.608 174.600 0.013 0.000 1.055 21 S CA 0.000 58.205 58.200 0.009 0.000 1.107 21 S CB 0.000 63.203 63.200 0.004 0.000 0.593 22 I N 2.233 122.812 120.570 0.015 0.000 2.598 22 I HA 0.347 4.527 4.170 0.016 0.000 0.284 22 I C 0.276 176.394 176.117 0.002 0.000 1.140 22 I CA 0.933 62.244 61.300 0.018 0.000 1.420 22 I CB 0.717 38.733 38.000 0.027 0.000 1.387 22 I HN 0.686 nan 8.210 nan 0.000 0.553 23 T N 5.706 120.254 114.554 -0.010 0.000 2.930 23 T HA 0.331 4.690 4.350 0.016 0.000 0.290 23 T C -0.855 173.802 174.700 -0.070 0.000 1.052 23 T CA -0.598 61.480 62.100 -0.038 0.000 1.017 23 T CB 1.427 70.267 68.868 -0.047 0.000 1.137 23 T HN 0.710 nan 8.240 nan 0.000 0.511 24 E N 2.073 122.220 120.200 -0.089 0.000 2.151 24 E HA 0.323 4.682 4.350 0.016 0.000 0.275 24 E C -0.995 175.483 176.600 -0.203 0.000 0.936 24 E CA -0.676 55.654 56.400 -0.117 0.000 0.777 24 E CB 0.626 30.287 29.700 -0.065 0.000 1.108 24 E HN 0.465 nan 8.360 nan 0.000 0.401 25 N N 3.130 121.616 118.700 -0.357 0.000 2.621 25 N HA 0.053 4.803 4.740 0.016 0.000 0.237 25 N C 0.281 175.600 175.510 -0.318 0.000 0.997 25 N CA -0.154 52.590 53.050 -0.510 0.000 0.918 25 N CB 1.207 38.995 38.487 -1.165 0.000 1.122 25 N HN 0.530 nan 8.380 nan 0.000 0.510 26 T N -0.848 113.620 114.554 -0.145 0.000 3.055 26 T HA -0.112 4.247 4.350 0.016 0.000 0.265 26 T C 1.817 176.542 174.700 0.042 0.000 1.111 26 T CA 1.025 63.107 62.100 -0.030 0.000 1.118 26 T CB -0.196 68.661 68.868 -0.019 0.000 0.909 26 T HN 0.379 nan 8.240 nan 0.000 0.501 27 S N 0.205 115.916 115.700 0.019 0.000 2.419 27 S HA -0.130 4.350 4.470 0.016 0.000 0.233 27 S C 1.574 176.370 174.600 0.326 0.000 1.016 27 S CA 0.385 58.662 58.200 0.129 0.000 0.974 27 S CB -0.962 62.303 63.200 0.109 0.000 0.786 27 S HN 0.641 nan 8.310 nan 0.000 0.492 28 W N 2.695 124.087 121.300 0.152 0.000 2.525 28 W HA 0.223 4.893 4.660 0.016 0.000 0.259 28 W C 1.823 178.541 176.519 0.331 0.000 1.253 28 W CA -0.370 57.113 57.345 0.230 0.000 1.262 28 W CB -1.311 28.330 29.460 0.302 0.000 1.122 28 W HN 0.391 nan 8.180 nan 0.000 0.607 29 N N 0.655 119.620 118.700 0.442 0.000 2.381 29 N HA -0.123 4.626 4.740 0.016 0.000 0.182 29 N C 1.458 177.197 175.510 0.381 0.000 1.025 29 N CA 0.942 54.203 53.050 0.351 0.000 0.888 29 N CB -0.112 38.446 38.487 0.118 0.000 0.965 29 N HN 0.002 nan 8.380 nan 0.000 0.438 30 K N 1.281 121.854 120.400 0.287 0.000 2.211 30 K HA -0.013 4.317 4.320 0.016 0.000 0.203 30 K C 1.552 178.256 176.600 0.173 0.000 1.050 30 K CA 0.582 56.985 56.287 0.193 0.000 0.945 30 K CB -0.091 32.492 32.500 0.138 0.000 0.732 30 K HN 0.208 nan 8.250 nan 0.000 0.451 31 E N -0.618 119.694 120.200 0.187 0.000 2.347 31 E HA -0.044 4.315 4.350 0.016 0.000 0.196 31 E C 1.153 177.717 176.600 -0.060 0.000 1.008 31 E CA 0.627 57.017 56.400 -0.018 0.000 0.852 31 E CB -0.063 29.523 29.700 -0.189 0.000 0.783 31 E HN 0.328 nan 8.360 nan 0.000 0.505 32 F N 0.424 120.406 119.950 0.053 0.000 2.754 32 F HA -0.005 4.532 4.527 0.016 0.000 0.297 32 F C 2.465 178.288 175.800 0.039 0.000 1.122 32 F CA 0.484 58.521 58.000 0.061 0.000 1.400 32 F CB -0.045 39.013 39.000 0.096 0.000 1.117 32 F HN -0.053 nan 8.300 nan 0.000 0.587 33 S N 0.331 116.152 115.700 0.202 0.000 2.371 33 S HA -0.079 4.400 4.470 0.016 0.000 0.224 33 S C 2.324 176.967 174.600 0.073 0.000 1.029 33 S CA 0.729 59.004 58.200 0.125 0.000 0.978 33 S CB -0.817 62.443 63.200 0.100 0.000 0.833 33 S HN 0.190 nan 8.310 nan 0.000 0.466 34 A N 1.787 124.634 122.820 0.045 0.000 1.940 34 A HA -0.053 4.276 4.320 0.016 0.000 0.219 34 A C 2.061 179.654 177.584 0.014 0.000 1.176 34 A CA 1.509 53.555 52.037 0.016 0.000 0.631 34 A CB -0.389 18.606 19.000 -0.008 0.000 0.814 34 A HN 0.521 nan 8.150 nan 0.000 0.446 35 E N -1.483 118.729 120.200 0.019 0.000 2.501 35 E HA 0.381 4.740 4.350 0.016 0.000 0.201 35 E C 0.478 177.105 176.600 0.046 0.000 1.016 35 E CA 0.496 56.905 56.400 0.016 0.000 0.920 35 E CB 0.105 29.799 29.700 -0.010 0.000 1.023 35 E HN 0.762 nan 8.360 nan 0.000 0.474 36 A N 0.645 123.507 122.820 0.069 0.000 2.610 36 A HA -0.179 4.151 4.320 0.016 0.000 0.299 36 A C 0.293 177.936 177.584 0.098 0.000 1.487 36 A CA 0.476 52.559 52.037 0.077 0.000 0.743 36 A CB -2.218 16.811 19.000 0.048 0.000 1.070 36 A HN 0.061 nan 8.150 nan 0.000 0.439 37 V N 1.780 121.794 119.914 0.165 0.000 2.465 37 V HA 0.297 4.426 4.120 0.016 0.000 0.279 37 V C 0.419 176.646 176.094 0.223 0.000 1.045 37 V CA -0.733 61.694 62.300 0.212 0.000 0.938 37 V CB 1.497 33.496 31.823 0.294 0.000 0.986 37 V HN 0.618 nan 8.190 nan 0.000 0.467 38 N N 4.150 122.917 118.700 0.111 0.000 2.439 38 N HA 0.650 5.399 4.740 0.016 0.000 0.249 38 N C 0.170 175.675 175.510 -0.008 0.000 1.003 38 N CA 0.176 53.237 53.050 0.018 0.000 0.942 38 N CB 1.882 40.367 38.487 -0.003 0.000 1.115 38 N HN 0.950 nan 8.380 nan 0.000 0.505 39 G N -0.465 108.297 108.800 -0.064 0.000 2.548 39 G HA2 0.518 4.487 3.960 0.016 0.000 0.301 39 G HA3 0.518 4.487 3.960 0.016 0.000 0.301 39 G C -1.803 172.997 174.900 -0.166 0.000 1.349 39 G CA -0.346 44.678 45.100 -0.126 0.000 0.792 39 G HN 0.327 nan 8.290 nan 0.000 0.481 40 V N -0.183 119.619 119.914 -0.185 0.000 2.888 40 V HA 0.799 4.928 4.120 0.016 0.000 0.309 40 V C -1.841 174.399 176.094 0.244 0.000 1.114 40 V CA -0.954 61.370 62.300 0.040 0.000 0.940 40 V CB 1.776 33.611 31.823 0.021 0.000 1.021 40 V HN 0.859 nan 8.190 nan 0.000 0.426 41 F N 5.831 126.020 119.950 0.397 0.000 2.482 41 F HA 0.791 5.327 4.527 0.015 0.000 0.331 41 F C -0.803 175.267 175.800 0.449 0.000 1.115 41 F CA -0.631 57.673 58.000 0.508 0.000 0.955 41 F CB 1.963 41.296 39.000 0.555 0.000 1.136 41 F HN 0.360 nan 8.300 nan 0.000 0.452 42 V N 7.120 126.991 119.914 -0.072 0.000 2.409 42 V HA 0.461 4.590 4.120 0.016 0.000 0.291 42 V C -1.086 174.783 176.094 -0.376 0.000 1.020 42 V CA -0.711 61.543 62.300 -0.076 0.000 0.848 42 V CB 1.557 33.430 31.823 0.083 0.000 0.990 42 V HN 0.594 nan 8.190 nan 0.000 0.430 43 L N 6.096 127.207 121.223 -0.186 0.000 2.381 43 L HA 0.785 5.135 4.340 0.016 0.000 0.274 43 L C -0.891 176.084 176.870 0.175 0.000 0.988 43 L CA 0.164 54.959 54.840 -0.075 0.000 0.824 43 L CB 1.577 43.590 42.059 -0.076 0.000 1.263 43 L HN 0.759 nan 8.230 nan 0.000 0.410 44 c N 4.296 123.035 118.600 0.231 0.000 2.397 44 c HA 0.493 5.072 4.570 0.016 0.000 0.325 44 c C -0.211 174.021 174.090 0.237 0.000 1.201 44 c CA -1.109 55.360 56.329 0.233 0.000 1.377 44 c CB 1.216 43.862 42.510 0.228 0.000 2.038 44 c HN 0.837 nan 8.230 nan 0.000 0.457 45 K N 2.319 122.821 120.400 0.171 0.000 2.258 45 K HA 0.404 4.733 4.320 0.016 0.000 0.284 45 K C 1.048 177.600 176.600 -0.080 0.000 1.051 45 K CA 0.890 57.148 56.287 -0.049 0.000 0.923 45 K CB 0.520 33.028 32.500 0.014 0.000 1.046 45 K HN 0.956 nan 8.250 nan 0.000 0.474 46 S N 1.885 117.459 115.700 -0.209 0.000 1.906 46 S HA -0.272 4.208 4.470 0.016 0.000 0.229 46 S C -0.207 174.449 174.600 0.093 0.000 1.003 46 S CA 1.851 59.991 58.200 -0.100 0.000 1.559 46 S CB -1.588 61.562 63.200 -0.084 0.000 2.023 46 S HN 1.253 nan 8.310 nan 0.000 0.555 47 S N -0.285 115.489 115.700 0.124 0.000 2.611 47 S HA 0.642 5.122 4.470 0.016 0.000 0.268 47 S C 0.511 175.133 174.600 0.036 0.000 1.156 47 S CA 0.415 58.661 58.200 0.078 0.000 0.817 47 S CB 0.980 64.183 63.200 0.005 0.000 1.122 47 S HN 1.474 nan 8.310 nan 0.000 0.466 48 S N 0.246 115.895 115.700 -0.085 0.000 2.603 48 S HA 0.045 4.524 4.470 0.016 0.000 0.229 48 S C 1.083 175.671 174.600 -0.019 0.000 0.972 48 S CA 0.320 58.483 58.200 -0.061 0.000 0.935 48 S CB -0.662 62.461 63.200 -0.129 0.000 0.769 48 S HN 0.703 nan 8.310 nan 0.000 0.536 49 K N 1.240 121.633 120.400 -0.012 0.000 2.217 49 K HA 0.117 4.446 4.320 0.016 0.000 0.202 49 K C -0.029 176.580 176.600 0.015 0.000 1.051 49 K CA 0.694 56.979 56.287 -0.002 0.000 0.952 49 K CB 0.042 32.539 32.500 -0.004 0.000 0.736 49 K HN 0.249 nan 8.250 nan 0.000 0.453 50 S N 0.749 116.468 115.700 0.031 0.000 2.718 50 S HA 0.306 4.785 4.470 0.016 0.000 0.294 50 S C -0.800 173.844 174.600 0.072 0.000 1.157 50 S CA -0.859 57.368 58.200 0.045 0.000 1.121 50 S CB 1.097 64.325 63.200 0.046 0.000 1.015 50 S HN 0.132 nan 8.310 nan 0.000 0.479 51 c N 2.327 120.967 118.600 0.067 0.000 2.667 51 c HA 1.008 5.588 4.570 0.016 0.000 0.323 51 c C 0.475 174.614 174.090 0.082 0.000 1.214 51 c CA -0.523 55.862 56.329 0.092 0.000 1.721 51 c CB 1.196 43.753 42.510 0.078 0.000 2.275 51 c HN 0.921 nan 8.230 nan 0.000 0.491 52 A N 0.903 123.797 122.820 0.123 0.000 2.469 52 A HA 0.943 5.273 4.320 0.016 0.000 0.299 52 A C -0.658 177.029 177.584 0.172 0.000 1.098 52 A CA -0.328 51.742 52.037 0.055 0.000 0.737 52 A CB 1.873 20.840 19.000 -0.055 0.000 1.312 52 A HN 0.890 nan 8.150 nan 0.000 0.414 53 T N -0.504 114.095 114.554 0.075 0.000 2.853 53 T HA 0.346 4.705 4.350 0.016 0.000 0.311 53 T C 0.448 175.258 174.700 0.183 0.000 1.307 53 T CA -0.026 62.236 62.100 0.269 0.000 1.019 53 T CB 1.076 70.053 68.868 0.181 0.000 1.264 53 T HN 0.856 nan 8.240 nan 0.000 0.497 54 N N 1.837 120.791 118.700 0.423 0.000 2.409 54 N HA 0.007 4.756 4.740 0.016 0.000 0.179 54 N C -0.168 175.388 175.510 0.077 0.000 1.032 54 N CA 0.568 53.779 53.050 0.268 0.000 0.898 54 N CB 0.229 38.961 38.487 0.408 0.000 0.971 54 N HN 0.589 nan 8.380 nan 0.000 0.441 55 D N 0.071 120.514 120.400 0.072 0.000 2.330 55 D HA 0.232 4.882 4.640 0.016 0.000 0.249 55 D C 0.898 177.217 176.300 0.032 0.000 1.306 55 D CA -0.413 53.596 54.000 0.014 0.000 0.956 55 D CB 0.846 41.625 40.800 -0.034 0.000 1.261 55 D HN -0.077 nan 8.370 nan 0.000 0.544 56 L N 1.893 123.128 121.223 0.020 0.000 2.127 56 L HA -0.138 4.211 4.340 0.016 0.000 0.211 56 L C 2.431 179.315 176.870 0.023 0.000 1.089 56 L CA 1.558 56.412 54.840 0.023 0.000 0.757 56 L CB -0.196 41.867 42.059 0.008 0.000 0.899 56 L HN 0.402 nan 8.230 nan 0.000 0.434 57 A N -0.015 122.814 122.820 0.014 0.000 1.872 57 A HA -0.207 4.122 4.320 0.016 0.000 0.214 57 A C 2.439 180.039 177.584 0.026 0.000 1.187 57 A CA 1.523 53.568 52.037 0.013 0.000 0.614 57 A CB -0.461 18.541 19.000 0.003 0.000 0.826 57 A HN 0.336 nan 8.150 nan 0.000 0.442 58 R N -0.458 120.063 120.500 0.036 0.000 2.193 58 R HA 0.073 4.422 4.340 0.016 0.000 0.213 58 R C 2.103 178.464 176.300 0.102 0.000 1.055 58 R CA 1.007 57.150 56.100 0.072 0.000 0.995 58 R CB -0.307 30.025 30.300 0.053 0.000 0.893 58 R HN 0.430 nan 8.270 nan 0.000 0.459 59 A N 0.344 123.214 122.820 0.085 0.000 1.978 59 A HA -0.167 4.162 4.320 0.016 0.000 0.220 59 A C 1.967 179.617 177.584 0.110 0.000 1.170 59 A CA 1.939 54.041 52.037 0.107 0.000 0.636 59 A CB -0.355 18.701 19.000 0.093 0.000 0.810 59 A HN 0.521 nan 8.150 nan 0.000 0.448 60 S N -1.352 114.393 115.700 0.076 0.000 2.540 60 S HA 0.220 4.699 4.470 0.016 0.000 0.218 60 S C 0.502 175.121 174.600 0.032 0.000 0.977 60 S CA -0.430 57.804 58.200 0.056 0.000 0.918 60 S CB -0.032 63.186 63.200 0.031 0.000 0.806 60 S HN 0.438 nan 8.310 nan 0.000 0.496 61 K N 2.092 122.509 120.400 0.028 0.000 2.350 61 K HA 0.220 4.549 4.320 0.016 0.000 0.279 61 K C -0.357 176.145 176.600 -0.163 0.000 1.027 61 K CA 0.266 56.493 56.287 -0.101 0.000 0.969 61 K CB 0.553 32.978 32.500 -0.125 0.000 0.954 61 K HN 0.475 nan 8.250 nan 0.000 0.474 62 E N 2.504 122.539 120.200 -0.275 0.000 2.175 62 E HA 0.249 4.609 4.350 0.016 0.000 0.278 62 E C -1.067 175.347 176.600 -0.310 0.000 0.969 62 E CA -0.485 55.835 56.400 -0.133 0.000 0.796 62 E CB 0.970 30.646 29.700 -0.041 0.000 1.104 62 E HN 0.347 nan 8.360 nan 0.000 0.395 63 Y N 0.588 121.016 120.300 0.213 0.000 2.605 63 Y HA 0.306 4.865 4.550 0.015 0.000 0.343 63 Y C 0.145 176.251 175.900 0.345 0.000 1.036 63 Y CA -1.164 57.070 58.100 0.223 0.000 1.065 63 Y CB 1.116 39.651 38.460 0.125 0.000 1.288 63 Y HN 0.334 nan 8.280 nan 0.000 0.481 64 L N 4.280 125.773 121.223 0.450 0.000 2.578 64 L HA -0.025 4.324 4.340 0.016 0.000 0.279 64 L C -1.425 175.785 176.870 0.567 0.000 1.227 64 L CA -0.859 54.212 54.840 0.385 0.000 0.900 64 L CB 0.541 42.764 42.059 0.274 0.000 1.144 64 L HN 0.524 nan 8.230 nan 0.000 0.496 65 P HA -0.084 nan 4.420 nan 0.000 0.222 65 P C 0.759 178.194 177.300 0.225 0.000 1.153 65 P CA 1.149 64.368 63.100 0.199 0.000 0.798 65 P CB 0.165 32.012 31.700 0.244 0.000 0.796 66 A N -0.091 122.939 122.820 0.350 0.000 5.695 66 A HA -0.297 4.032 4.320 0.016 0.000 0.297 66 A C 1.893 179.698 177.584 0.369 0.000 1.947 66 A CA 1.865 54.112 52.037 0.351 0.000 0.717 66 A CB -2.331 16.872 19.000 0.340 0.000 1.252 66 A HN 0.182 nan 8.150 nan 0.000 0.378 67 S N 0.262 116.127 115.700 0.274 0.000 2.507 67 S HA -0.026 4.453 4.470 0.016 0.000 0.235 67 S C 1.910 176.511 174.600 0.003 0.000 0.988 67 S CA 1.962 60.247 58.200 0.142 0.000 0.944 67 S CB -0.789 62.488 63.200 0.128 0.000 0.762 67 S HN 1.661 nan 8.310 nan 0.000 0.526 68 T N -0.320 114.237 114.554 0.005 0.000 2.946 68 T HA -0.050 4.310 4.350 0.016 0.000 0.271 68 T C 0.647 175.275 174.700 -0.119 0.000 1.104 68 T CA 0.356 62.392 62.100 -0.107 0.000 1.114 68 T CB -0.602 68.084 68.868 -0.302 0.000 0.867 68 T HN 0.234 nan 8.240 nan 0.000 0.513 72 P HA -0.136 nan 4.420 nan 0.000 0.217 72 P C 0.983 178.037 177.300 -0.411 0.000 1.150 72 P CA 1.828 64.726 63.100 -0.337 0.000 0.832 72 P CB -0.256 30.952 31.700 -0.820 0.000 0.787 73 N N -0.160 118.086 118.700 -0.757 0.000 2.188 73 N HA -0.117 4.633 4.740 0.016 0.000 0.184 73 N C 1.874 177.328 175.510 -0.093 0.000 1.018 73 N CA 0.943 53.729 53.050 -0.439 0.000 0.858 73 N CB -0.184 38.005 38.487 -0.497 0.000 0.989 73 N HN -0.021 nan 8.380 nan 0.000 0.426 74 A N 1.150 123.967 122.820 -0.006 0.000 1.902 74 A HA -0.098 4.232 4.320 0.016 0.000 0.217 74 A C 2.079 179.668 177.584 0.007 0.000 1.181 74 A CA 0.935 53.041 52.037 0.115 0.000 0.623 74 A CB -0.575 18.499 19.000 0.124 0.000 0.818 74 A HN 0.305 nan 8.150 nan 0.000 0.443 75 I N -0.368 120.189 120.570 -0.023 0.000 2.226 75 I HA -0.249 3.930 4.170 0.016 0.000 0.245 75 I C 2.268 178.353 176.117 -0.055 0.000 1.100 75 I CA 1.311 62.607 61.300 -0.007 0.000 1.374 75 I CB -0.334 37.680 38.000 0.023 0.000 1.057 75 I HN 0.294 nan 8.210 nan 0.000 0.413 76 I N 0.719 121.222 120.570 -0.111 0.000 2.226 76 I HA -0.211 3.969 4.170 0.016 0.000 0.245 76 I C 2.693 178.658 176.117 -0.254 0.000 1.100 76 I CA 1.569 62.654 61.300 -0.357 0.000 1.374 76 I CB -0.929 36.865 38.000 -0.342 0.000 1.057 76 I HN 0.263 nan 8.210 nan 0.000 0.413 77 G N 1.149 109.875 108.800 -0.123 0.000 2.440 77 G HA2 -0.214 3.755 3.960 0.016 0.000 0.218 77 G HA3 -0.214 3.755 3.960 0.016 0.000 0.218 77 G C 1.716 176.581 174.900 -0.059 0.000 1.154 77 G CA 0.665 45.722 45.100 -0.072 0.000 0.767 77 G HN 0.267 nan 8.290 nan 0.000 0.552 78 L N -0.085 121.108 121.223 -0.050 0.000 2.056 78 L HA -0.017 4.332 4.340 0.016 0.000 0.207 78 L C 2.962 179.804 176.870 -0.047 0.000 1.078 78 L CA 0.958 55.777 54.840 -0.035 0.000 0.749 78 L CB -0.285 41.762 42.059 -0.021 0.000 0.901 78 L HN 0.097 nan 8.230 nan 0.000 0.433 79 E N -0.097 120.050 120.200 -0.088 0.000 2.110 79 E HA -0.193 4.166 4.350 0.016 0.000 0.193 79 E C 2.194 178.773 176.600 -0.034 0.000 0.988 79 E CA 1.974 58.333 56.400 -0.068 0.000 0.804 79 E CB -0.290 29.301 29.700 -0.181 0.000 0.745 79 E HN 0.568 nan 8.360 nan 0.000 0.458 80 T N -3.449 111.055 114.554 -0.083 0.000 3.088 80 T HA 0.222 4.582 4.350 0.016 0.000 0.259 80 T C 1.513 176.211 174.700 -0.003 0.000 1.122 80 T CA 0.860 62.951 62.100 -0.016 0.000 1.095 80 T CB 0.304 69.155 68.868 -0.029 0.000 0.930 80 T HN 0.242 nan 8.240 nan 0.000 0.508 81 G N 0.490 109.280 108.800 -0.016 0.000 2.179 81 G HA2 -0.313 3.656 3.960 0.016 0.000 0.260 81 G HA3 -0.313 3.656 3.960 0.016 0.000 0.260 81 G C 0.912 175.804 174.900 -0.014 0.000 0.977 81 G CA 0.230 45.324 45.100 -0.011 0.000 0.641 81 G HN 0.506 nan 8.290 nan 0.000 0.533 82 V N 0.417 120.324 119.914 -0.013 0.000 2.392 82 V HA 0.031 4.161 4.120 0.016 0.000 0.249 82 V C 1.682 177.771 176.094 -0.007 0.000 1.059 82 V CA 1.960 64.257 62.300 -0.005 0.000 1.051 82 V CB -0.190 31.633 31.823 0.000 0.000 0.658 82 V HN 0.521 nan 8.190 nan 0.000 0.455 83 I N 0.439 121.006 120.570 -0.006 0.000 2.321 83 I HA 0.238 4.418 4.170 0.016 0.000 0.291 83 I C 1.131 177.226 176.117 -0.037 0.000 0.998 83 I CA -0.507 60.790 61.300 -0.005 0.000 1.227 83 I CB 1.532 39.567 38.000 0.058 0.000 1.368 83 I HN -0.002 nan 8.210 nan 0.000 0.466 84 K N 4.469 124.826 120.400 -0.072 0.000 2.026 84 K HA -0.093 4.237 4.320 0.016 0.000 0.208 84 K C 0.246 176.819 176.600 -0.046 0.000 1.048 84 K CA 1.327 57.580 56.287 -0.057 0.000 0.929 84 K CB -0.390 32.069 32.500 -0.069 0.000 0.713 84 K HN 0.888 nan 8.250 nan 0.000 0.439 85 N N -2.238 116.428 118.700 -0.057 0.000 3.405 85 N HA -0.081 4.668 4.740 0.016 0.000 0.292 85 N C 0.087 175.539 175.510 -0.096 0.000 1.456 85 N CA -0.416 52.593 53.050 -0.069 0.000 0.861 85 N CB 0.261 38.708 38.487 -0.066 0.000 1.643 85 N HN -0.135 nan 8.380 nan 0.000 0.474 86 E N -0.909 119.181 120.200 -0.184 0.000 2.409 86 E HA -0.168 4.191 4.350 0.016 0.000 0.198 86 E C -0.193 176.267 176.600 -0.234 0.000 1.024 86 E CA 1.227 57.498 56.400 -0.215 0.000 0.861 86 E CB -0.419 29.107 29.700 -0.291 0.000 0.788 86 E HN 0.620 nan 8.360 nan 0.000 0.521 87 H N 0.573 119.643 119.070 -0.001 0.000 2.549 87 H HA 0.208 4.770 4.556 0.010 0.000 0.279 87 H C 0.256 175.555 175.328 -0.048 0.000 1.018 87 H CA -0.239 55.803 56.048 -0.010 0.000 1.175 87 H CB 0.080 29.836 29.762 -0.011 0.000 1.485 87 H HN 0.296 nan 8.280 nan 0.000 0.543 88 Q N 1.360 121.146 119.800 -0.024 0.000 2.330 88 Q HA 0.170 4.520 4.340 0.016 0.000 0.279 88 Q C -0.656 175.194 176.000 -0.249 0.000 1.024 88 Q CA -0.022 55.669 55.803 -0.187 0.000 0.900 88 Q CB 0.737 29.263 28.738 -0.353 0.000 1.221 88 Q HN 0.001 nan 8.270 nan 0.000 0.396 89 V N 5.368 125.123 119.914 -0.265 0.000 2.435 89 V HA 0.288 4.417 4.120 0.016 0.000 0.290 89 V C -0.727 175.177 176.094 -0.316 0.000 1.030 89 V CA -0.503 61.702 62.300 -0.157 0.000 0.881 89 V CB 1.021 32.825 31.823 -0.033 0.000 0.983 89 V HN 0.631 nan 8.190 nan 0.000 0.445 90 F N 3.979 123.938 119.950 0.014 0.000 2.368 90 F HA 0.415 4.950 4.527 0.014 0.000 0.362 90 F C 0.838 176.674 175.800 0.060 0.000 1.137 90 F CA -0.447 57.559 58.000 0.009 0.000 1.161 90 F CB 0.498 39.479 39.000 -0.032 0.000 1.265 90 F HN 0.317 nan 8.300 nan 0.000 0.530 91 K N 2.286 122.783 120.400 0.160 0.000 2.270 91 K HA 0.049 4.378 4.320 0.016 0.000 0.276 91 K C -0.535 176.225 176.600 0.265 0.000 1.023 91 K CA -0.583 55.809 56.287 0.175 0.000 0.955 91 K CB 0.871 33.427 32.500 0.093 0.000 0.975 91 K HN 0.551 nan 8.250 nan 0.000 0.471 92 W N 4.114 125.462 121.300 0.080 0.000 2.272 92 W HA 0.048 4.718 4.660 0.015 0.000 0.318 92 W C 0.411 176.967 176.519 0.062 0.000 1.255 92 W CA -0.779 56.614 57.345 0.081 0.000 1.200 92 W CB 0.557 30.069 29.460 0.087 0.000 1.170 92 W HN 0.672 nan 8.180 nan 0.000 0.549 93 D N 2.238 122.477 120.400 -0.268 0.000 2.340 93 D HA 0.128 4.777 4.640 0.016 0.000 0.220 93 D C 1.622 177.463 176.300 -0.765 0.000 1.039 93 D CA 0.548 54.321 54.000 -0.378 0.000 0.866 93 D CB -0.222 40.480 40.800 -0.163 0.000 0.913 93 D HN 0.745 nan 8.370 nan 0.000 0.523 94 G N -0.070 107.618 108.800 -1.854 0.000 2.176 94 G HA2 -0.269 3.701 3.960 0.016 0.000 0.253 94 G HA3 -0.269 3.701 3.960 0.016 0.000 0.253 94 G C 0.194 174.514 174.900 -0.966 0.000 0.979 94 G CA 0.109 44.033 45.100 -1.960 0.000 0.641 94 G HN 0.338 nan 8.290 nan 0.000 0.530 95 K N 0.964 121.049 120.400 -0.525 0.000 2.144 95 K HA 0.480 4.809 4.320 0.016 0.000 0.270 95 K C -2.426 174.380 176.600 0.343 0.000 1.005 95 K CA -2.056 54.222 56.287 -0.015 0.000 0.932 95 K CB 0.851 33.351 32.500 0.000 0.000 1.021 95 K HN 0.054 nan 8.250 nan 0.000 0.462 96 P HA 0.134 nan 4.420 nan 0.000 0.268 96 P C -0.403 177.076 177.300 0.297 0.000 1.205 96 P CA 0.166 63.446 63.100 0.300 0.000 0.771 96 P CB 0.585 32.389 31.700 0.172 0.000 0.858 97 R N 1.326 121.985 120.500 0.266 0.000 2.919 97 R HA 0.634 4.983 4.340 0.016 0.000 0.260 97 R C 1.120 177.495 176.300 0.126 0.000 1.067 97 R CA -0.847 55.407 56.100 0.256 0.000 1.003 97 R CB 1.216 31.723 30.300 0.345 0.000 1.192 97 R HN 0.354 nan 8.270 nan 0.000 0.488 98 A N 1.283 124.186 122.820 0.139 0.000 2.067 98 A HA 0.056 4.385 4.320 0.016 0.000 0.219 98 A C 0.424 177.827 177.584 -0.303 0.000 1.158 98 A CA 1.188 53.206 52.037 -0.032 0.000 0.661 98 A CB 0.095 19.133 19.000 0.062 0.000 0.801 98 A HN 0.351 nan 8.150 nan 0.000 0.452 99 M N -1.315 117.927 119.600 -0.596 0.000 2.326 99 M HA 0.302 4.792 4.480 0.016 0.000 0.306 99 M C 0.439 176.452 176.300 -0.477 0.000 1.054 99 M CA -0.425 54.424 55.300 -0.752 0.000 0.922 99 M CB 1.656 33.347 32.600 -1.516 0.000 1.632 99 M HN 0.170 nan 8.290 nan 0.000 0.436 100 K N 1.222 121.435 120.400 -0.313 0.000 2.103 100 K HA -0.145 4.184 4.320 0.016 0.000 0.207 100 K C 1.459 177.924 176.600 -0.224 0.000 1.048 100 K CA 1.645 57.802 56.287 -0.217 0.000 0.930 100 K CB 0.295 32.703 32.500 -0.153 0.000 0.716 100 K HN 0.619 nan 8.250 nan 0.000 0.444 101 Q N -0.972 118.678 119.800 -0.250 0.000 2.364 101 Q HA -0.160 4.189 4.340 0.016 0.000 0.209 101 Q C 0.916 176.931 176.000 0.025 0.000 0.977 101 Q CA 0.866 56.592 55.803 -0.128 0.000 0.885 101 Q CB 0.146 28.821 28.738 -0.103 0.000 0.941 101 Q HN 0.471 nan 8.270 nan 0.000 0.464 102 W N 0.472 121.682 121.300 -0.150 0.000 3.197 102 W HA 0.140 4.809 4.660 0.015 0.000 0.274 102 W C 0.097 176.376 176.519 -0.399 0.000 1.297 102 W CA -0.238 57.003 57.345 -0.175 0.000 1.662 102 W CB 0.084 29.493 29.460 -0.085 0.000 1.106 102 W HN 0.048 nan 8.180 nan 0.000 0.663 103 E N 2.214 122.149 120.200 -0.442 0.000 1.979 103 E HA 0.224 4.583 4.350 0.016 0.000 0.285 103 E C 0.317 176.168 176.600 -1.248 0.000 1.188 103 E CA 0.042 55.627 56.400 -1.358 0.000 1.214 103 E CB -0.281 28.734 29.700 -1.141 0.000 1.210 103 E HN 0.180 nan 8.360 nan 0.000 0.477 104 R N -0.160 119.929 120.500 -0.685 0.000 2.825 104 R HA 0.229 4.578 4.340 0.016 0.000 0.274 104 R C -1.636 174.715 176.300 0.084 0.000 1.026 104 R CA -1.063 54.957 56.100 -0.134 0.000 0.867 104 R CB 0.442 30.688 30.300 -0.090 0.000 1.268 104 R HN -0.136 nan 8.270 nan 0.000 0.491 105 D N 1.364 121.876 120.400 0.187 0.000 2.423 105 D HA 0.341 4.990 4.640 0.016 0.000 0.238 105 D C -0.243 176.144 176.300 0.146 0.000 1.142 105 D CA 0.383 54.498 54.000 0.191 0.000 0.884 105 D CB 0.751 41.649 40.800 0.162 0.000 1.199 105 D HN 0.327 nan 8.370 nan 0.000 0.438 106 L N 0.837 122.169 121.223 0.183 0.000 2.409 106 L HA 0.356 4.705 4.340 0.016 0.000 0.262 106 L C 0.758 177.779 176.870 0.252 0.000 0.992 106 L CA -0.889 54.056 54.840 0.174 0.000 0.817 106 L CB 2.216 44.356 42.059 0.134 0.000 1.350 106 L HN 0.391 nan 8.230 nan 0.000 0.411 107 T N -1.571 113.106 114.554 0.204 0.000 2.770 107 T HA 0.192 4.552 4.350 0.016 0.000 0.281 107 T C 0.932 175.817 174.700 0.307 0.000 0.981 107 T CA -0.560 61.684 62.100 0.240 0.000 0.955 107 T CB 0.894 69.861 68.868 0.165 0.000 1.060 107 T HN 0.454 nan 8.240 nan 0.000 0.531 108 L N 0.410 121.837 121.223 0.340 0.000 2.012 108 L HA -0.003 4.346 4.340 0.016 0.000 0.210 108 L C 2.909 179.874 176.870 0.158 0.000 1.073 108 L CA 1.961 56.972 54.840 0.284 0.000 0.748 108 L CB -1.056 41.160 42.059 0.263 0.000 0.891 108 L HN 0.856 nan 8.230 nan 0.000 0.431 109 R N -0.833 119.745 120.500 0.130 0.000 2.081 109 R HA -0.135 4.214 4.340 0.016 0.000 0.235 109 R C 2.180 178.530 176.300 0.083 0.000 1.131 109 R CA 1.517 57.672 56.100 0.091 0.000 0.960 109 R CB -0.837 29.509 30.300 0.077 0.000 0.856 109 R HN 0.546 nan 8.270 nan 0.000 0.436 110 G N -0.090 108.767 108.800 0.096 0.000 2.421 110 G HA2 -0.276 3.693 3.960 0.016 0.000 0.216 110 G HA3 -0.276 3.693 3.960 0.016 0.000 0.216 110 G C 1.527 176.471 174.900 0.073 0.000 1.171 110 G CA 0.767 45.918 45.100 0.085 0.000 0.775 110 G HN 0.492 nan 8.290 nan 0.000 0.543 111 A N 0.535 123.392 122.820 0.061 0.000 1.933 111 A HA 0.074 4.403 4.320 0.016 0.000 0.218 111 A C 2.399 180.030 177.584 0.079 0.000 1.175 111 A CA 1.214 53.264 52.037 0.020 0.000 0.628 111 A CB -0.307 18.615 19.000 -0.131 0.000 0.814 111 A HN 0.396 nan 8.150 nan 0.000 0.444 112 I N -0.666 119.958 120.570 0.090 0.000 2.202 112 I HA -0.263 3.916 4.170 0.016 0.000 0.242 112 I C 2.716 178.821 176.117 -0.020 0.000 1.091 112 I CA 1.276 62.553 61.300 -0.038 0.000 1.368 112 I CB -0.337 37.648 38.000 -0.025 0.000 1.058 112 I HN 0.381 nan 8.210 nan 0.000 0.410 113 Q N 0.166 119.983 119.800 0.029 0.000 2.172 113 Q HA -0.101 4.248 4.340 0.016 0.000 0.200 113 Q C 2.157 178.206 176.000 0.082 0.000 0.964 113 Q CA 1.649 57.481 55.803 0.050 0.000 0.855 113 Q CB -0.043 28.725 28.738 0.050 0.000 0.918 113 Q HN 0.593 nan 8.270 nan 0.000 0.444 114 V N -3.024 116.952 119.914 0.103 0.000 3.649 114 V HA 0.164 4.294 4.120 0.016 0.000 0.275 114 V C 0.440 176.698 176.094 0.273 0.000 1.281 114 V CA 0.059 62.475 62.300 0.194 0.000 1.143 114 V CB -0.024 31.944 31.823 0.242 0.000 0.892 114 V HN 0.136 nan 8.190 nan 0.000 0.441 115 S N 0.816 116.577 115.700 0.102 0.000 3.608 115 S HA -0.176 4.303 4.470 0.016 0.000 0.382 115 S C 0.674 175.139 174.600 -0.226 0.000 0.945 115 S CA 0.532 58.745 58.200 0.021 0.000 1.256 115 S CB -1.710 61.583 63.200 0.154 0.000 0.913 115 S HN 1.782 nan 8.310 nan 0.000 0.518 116 A N 1.065 123.585 122.820 -0.499 0.000 2.906 116 A HA 0.496 4.825 4.320 0.016 0.000 0.289 116 A C 1.434 178.536 177.584 -0.803 0.000 1.675 116 A CA -0.074 51.236 52.037 -1.213 0.000 1.372 116 A CB -0.248 18.358 19.000 -0.657 0.000 1.091 116 A HN 0.605 nan 8.150 nan 0.000 0.579 117 V N 3.341 122.657 119.914 -0.996 0.000 2.250 117 V HA -0.238 3.892 4.120 0.016 0.000 0.253 117 V C -0.116 175.891 176.094 -0.146 0.000 1.065 117 V CA 2.799 64.901 62.300 -0.331 0.000 1.039 117 V CB -1.394 30.329 31.823 -0.167 0.000 0.647 117 V HN 0.649 nan 8.190 nan 0.000 0.446 118 P HA -0.081 nan 4.420 nan 0.000 0.218 118 P C 1.871 179.147 177.300 -0.041 0.000 1.148 118 P CA 1.106 64.183 63.100 -0.039 0.000 0.822 118 P CB -0.129 31.587 31.700 0.027 0.000 0.784 119 V N -1.200 118.627 119.914 -0.146 0.000 2.295 119 V HA -0.225 3.905 4.120 0.016 0.000 0.246 119 V C 2.183 178.064 176.094 -0.355 0.000 1.049 119 V CA 1.839 63.972 62.300 -0.279 0.000 1.024 119 V CB -1.393 30.127 31.823 -0.505 0.000 0.648 119 V HN -0.023 nan 8.190 nan 0.000 0.447 120 F N -0.059 119.780 119.950 -0.185 0.000 2.407 120 F HA -0.075 4.461 4.527 0.014 0.000 0.299 120 F C 2.529 178.374 175.800 0.074 0.000 1.097 120 F CA 1.051 58.980 58.000 -0.119 0.000 1.422 120 F CB -0.375 38.521 39.000 -0.174 0.000 1.067 120 F HN 0.149 nan 8.300 nan 0.000 0.539 121 Q N -0.334 119.639 119.800 0.288 0.000 2.050 121 Q HA -0.274 4.075 4.340 0.016 0.000 0.202 121 Q C 2.166 178.275 176.000 0.180 0.000 0.980 121 Q CA 1.703 57.689 55.803 0.305 0.000 0.840 121 Q CB -0.287 28.555 28.738 0.173 0.000 0.898 121 Q HN 0.296 nan 8.270 nan 0.000 0.424 122 Q N 0.971 120.824 119.800 0.087 0.000 2.119 122 Q HA -0.110 4.239 4.340 0.016 0.000 0.201 122 Q C 1.737 177.766 176.000 0.048 0.000 0.972 122 Q CA 1.310 57.152 55.803 0.064 0.000 0.847 122 Q CB -0.178 28.591 28.738 0.052 0.000 0.903 122 Q HN 0.397 nan 8.270 nan 0.000 0.433 123 I N 0.239 120.798 120.570 -0.020 0.000 2.163 123 I HA -0.336 3.844 4.170 0.016 0.000 0.243 123 I C 2.236 178.382 176.117 0.049 0.000 1.085 123 I CA 1.206 62.485 61.300 -0.036 0.000 1.347 123 I CB -0.576 37.294 38.000 -0.217 0.000 1.044 123 I HN 0.327 nan 8.210 nan 0.000 0.408 124 A N 0.792 123.685 122.820 0.121 0.000 1.883 124 A HA -0.241 4.089 4.320 0.016 0.000 0.217 124 A C 2.369 180.074 177.584 0.201 0.000 1.186 124 A CA 1.750 53.916 52.037 0.215 0.000 0.624 124 A CB -0.654 18.576 19.000 0.382 0.000 0.822 124 A HN 0.330 nan 8.150 nan 0.000 0.444 125 R N -0.333 120.272 120.500 0.175 0.000 2.091 125 R HA -0.159 4.191 4.340 0.016 0.000 0.238 125 R C 2.155 178.514 176.300 0.098 0.000 1.136 125 R CA 1.734 57.914 56.100 0.133 0.000 0.959 125 R CB -0.351 30.013 30.300 0.108 0.000 0.856 125 R HN 0.697 nan 8.270 nan 0.000 0.437 126 E N 0.040 120.288 120.200 0.080 0.000 2.106 126 E HA -0.130 4.229 4.350 0.016 0.000 0.192 126 E C 2.084 178.718 176.600 0.056 0.000 0.984 126 E CA 1.150 57.584 56.400 0.057 0.000 0.806 126 E CB 0.039 29.765 29.700 0.043 0.000 0.750 126 E HN 0.099 nan 8.360 nan 0.000 0.458 127 V N 0.561 120.514 119.914 0.064 0.000 2.287 127 V HA -0.149 3.980 4.120 0.016 0.000 0.248 127 V C 1.204 177.346 176.094 0.080 0.000 1.053 127 V CA 1.474 63.812 62.300 0.063 0.000 1.027 127 V CB -1.143 30.721 31.823 0.068 0.000 0.646 127 V HN 0.552 nan 8.190 nan 0.000 0.447 128 G N -0.753 108.106 108.800 0.099 0.000 2.733 128 G HA2 -0.235 3.734 3.960 0.016 0.000 0.686 128 G HA3 -0.235 3.734 3.960 0.016 0.000 0.686 128 G C 0.337 175.285 174.900 0.081 0.000 1.373 128 G CA 0.232 45.385 45.100 0.088 0.000 0.838 128 G HN 0.357 nan 8.290 nan 0.000 0.588 129 E N -0.603 119.631 120.200 0.057 0.000 2.058 129 E HA -0.129 4.230 4.350 0.016 0.000 0.194 129 E C 2.656 179.256 176.600 -0.001 0.000 0.997 129 E CA 2.003 58.413 56.400 0.015 0.000 0.801 129 E CB -0.123 29.577 29.700 -0.000 0.000 0.746 129 E HN 0.508 nan 8.360 nan 0.000 0.450 130 V N 1.018 120.938 119.914 0.010 0.000 2.295 130 V HA -0.262 3.867 4.120 0.016 0.000 0.246 130 V C 2.482 178.581 176.094 0.009 0.000 1.049 130 V CA 2.126 64.426 62.300 -0.001 0.000 1.024 130 V CB -0.500 31.325 31.823 0.002 0.000 0.648 130 V HN 0.263 nan 8.190 nan 0.000 0.447 131 R N -1.146 119.384 120.500 0.050 0.000 2.090 131 R HA -0.082 4.267 4.340 0.016 0.000 0.228 131 R C 2.253 178.652 176.300 0.165 0.000 1.110 131 R CA 1.522 57.691 56.100 0.115 0.000 0.973 131 R CB -0.376 30.020 30.300 0.160 0.000 0.869 131 R HN 0.386 nan 8.270 nan 0.000 0.440 132 M N 1.064 120.728 119.600 0.107 0.000 2.080 132 M HA -0.213 4.276 4.480 0.016 0.000 0.260 132 M C 2.190 178.504 176.300 0.024 0.000 1.068 132 M CA 1.797 57.154 55.300 0.095 0.000 1.109 132 M CB -0.214 32.434 32.600 0.081 0.000 1.342 132 M HN -0.086 nan 8.290 nan 0.000 0.405 133 Q N 0.221 120.001 119.800 -0.034 0.000 2.061 133 Q HA -0.231 4.119 4.340 0.016 0.000 0.204 133 Q C 2.066 178.022 176.000 -0.073 0.000 0.984 133 Q CA 2.414 58.177 55.803 -0.066 0.000 0.846 133 Q CB -0.374 28.321 28.738 -0.072 0.000 0.902 133 Q HN 0.610 nan 8.270 nan 0.000 0.421 134 K N -1.198 119.146 120.400 -0.093 0.000 2.032 134 K HA -0.219 4.111 4.320 0.016 0.000 0.209 134 K C 1.823 178.233 176.600 -0.318 0.000 1.048 134 K CA 1.704 57.870 56.287 -0.201 0.000 0.927 134 K CB -0.311 32.029 32.500 -0.265 0.000 0.712 134 K HN 0.321 nan 8.250 nan 0.000 0.441 135 Y N 0.934 121.076 120.300 -0.263 0.000 2.314 135 Y HA -0.073 4.486 4.550 0.016 0.000 0.293 135 Y C 2.006 177.510 175.900 -0.661 0.000 1.129 135 Y CA 0.858 58.619 58.100 -0.566 0.000 1.201 135 Y CB 0.050 38.135 38.460 -0.626 0.000 0.999 135 Y HN 0.012 nan 8.280 nan 0.000 0.541 136 L N 0.043 121.169 121.223 -0.161 0.000 2.201 136 L HA -0.207 4.142 4.340 0.016 0.000 0.212 136 L C 2.420 179.322 176.870 0.053 0.000 1.105 136 L CA 1.395 56.235 54.840 0.000 0.000 0.775 136 L CB -0.454 41.664 42.059 0.098 0.000 0.913 136 L HN 0.194 nan 8.230 nan 0.000 0.440 137 K N 1.031 121.414 120.400 -0.028 0.000 2.025 137 K HA -0.168 4.161 4.320 0.016 0.000 0.207 137 K C 2.110 178.720 176.600 0.016 0.000 1.049 137 K CA 1.211 57.495 56.287 -0.005 0.000 0.933 137 K CB 0.104 32.575 32.500 -0.047 0.000 0.714 137 K HN 0.144 nan 8.250 nan 0.000 0.438 138 K N -0.163 120.198 120.400 -0.065 0.000 2.063 138 K HA -0.138 4.192 4.320 0.016 0.000 0.208 138 K C 1.822 178.591 176.600 0.281 0.000 1.048 138 K CA 1.701 58.002 56.287 0.023 0.000 0.928 138 K CB -0.157 32.283 32.500 -0.100 0.000 0.713 138 K HN 0.250 nan 8.250 nan 0.000 0.442 139 F N 0.741 120.795 119.950 0.173 0.000 2.797 139 F HA 0.042 4.579 4.527 0.017 0.000 0.302 139 F C 0.438 176.393 175.800 0.258 0.000 1.130 139 F CA -0.528 57.635 58.000 0.272 0.000 1.387 139 F CB 0.184 39.407 39.000 0.372 0.000 1.107 139 F HN -0.150 nan 8.300 nan 0.000 0.577 140 S N 0.287 116.183 115.700 0.327 0.000 3.550 140 S HA -0.304 4.176 4.470 0.016 0.000 0.372 140 S C -0.417 174.316 174.600 0.222 0.000 0.966 140 S CA 0.160 58.489 58.200 0.215 0.000 1.229 140 S CB -2.095 61.198 63.200 0.155 0.000 0.917 140 S HN 0.477 nan 8.310 nan 0.000 0.496 141 Y N 2.020 122.394 120.300 0.123 0.000 2.594 141 Y HA 0.462 5.021 4.550 0.015 0.000 0.342 141 Y C 1.130 177.065 175.900 0.058 0.000 1.010 141 Y CA 0.959 59.093 58.100 0.056 0.000 1.270 141 Y CB -0.073 38.419 38.460 0.052 0.000 1.125 141 Y HN 0.660 nan 8.280 nan 0.000 0.513 142 G N 4.633 113.334 108.800 -0.164 0.000 2.582 142 G HA2 -0.466 3.504 3.960 0.016 0.000 0.288 142 G HA3 -0.466 3.504 3.960 0.016 0.000 0.288 142 G C 0.758 175.671 174.900 0.022 0.000 1.247 142 G CA 0.534 45.578 45.100 -0.094 0.000 0.972 142 G HN 0.908 nan 8.290 nan 0.000 0.557 143 N N 1.089 119.815 118.700 0.043 0.000 2.521 143 N HA -0.001 4.748 4.740 0.016 0.000 0.188 143 N C 1.227 176.771 175.510 0.056 0.000 1.146 143 N CA 1.493 54.568 53.050 0.043 0.000 0.893 143 N CB -0.204 38.302 38.487 0.033 0.000 0.975 143 N HN 1.023 nan 8.380 nan 0.000 0.451 144 Q N -1.177 118.682 119.800 0.099 0.000 2.450 144 Q HA -0.274 4.075 4.340 0.016 0.000 0.255 144 Q C -0.952 175.056 176.000 0.014 0.000 1.003 144 Q CA 0.874 56.728 55.803 0.085 0.000 1.097 144 Q CB -2.409 26.367 28.738 0.062 0.000 1.544 144 Q HN 0.710 nan 8.270 nan 0.000 0.531 145 N N 0.847 119.558 118.700 0.019 0.000 2.500 145 N HA 0.359 5.108 4.740 0.016 0.000 0.236 145 N C 0.737 176.204 175.510 -0.073 0.000 1.022 145 N CA -0.201 52.835 53.050 -0.022 0.000 0.935 145 N CB 0.478 38.970 38.487 0.009 0.000 1.147 145 N HN 0.356 nan 8.380 nan 0.000 0.512 146 I N 0.223 120.659 120.570 -0.223 0.000 3.891 146 I HA 0.321 4.501 4.170 0.016 0.000 0.331 146 I C -0.036 175.931 176.117 -0.249 0.000 1.406 146 I CA -0.578 60.404 61.300 -0.531 0.000 1.139 146 I CB 0.205 37.530 38.000 -1.124 0.000 1.056 146 I HN 0.177 nan 8.210 nan 0.000 0.399 147 S N 1.633 117.280 115.700 -0.088 0.000 2.572 147 S HA 0.406 4.886 4.470 0.016 0.000 0.267 147 S C 1.387 176.005 174.600 0.030 0.000 1.361 147 S CA 0.716 58.901 58.200 -0.025 0.000 1.009 147 S CB 0.911 64.104 63.200 -0.011 0.000 0.888 147 S HN 0.837 nan 8.310 nan 0.000 0.553 148 G N -0.010 108.806 108.800 0.027 0.000 2.399 148 G HA2 0.093 4.063 3.960 0.016 0.000 0.216 148 G HA3 0.093 4.063 3.960 0.016 0.000 0.216 148 G C 0.310 175.235 174.900 0.042 0.000 1.096 148 G CA -0.090 45.029 45.100 0.033 0.000 0.650 148 G HN 1.729 nan 8.290 nan 0.000 0.512 149 G N -1.346 107.504 108.800 0.084 0.000 2.318 149 G HA2 0.533 4.503 3.960 0.016 0.000 0.306 149 G HA3 0.533 4.503 3.960 0.016 0.000 0.306 149 G C 0.197 175.219 174.900 0.203 0.000 1.696 149 G CA 0.219 45.373 45.100 0.090 0.000 0.905 149 G HN 1.052 nan 8.290 nan 0.000 0.700 150 I N 1.146 121.846 120.570 0.217 0.000 2.454 150 I HA -0.026 4.154 4.170 0.016 0.000 0.254 150 I C 1.961 178.334 176.117 0.427 0.000 1.156 150 I CA 2.111 63.636 61.300 0.375 0.000 1.433 150 I CB 0.090 38.234 38.000 0.241 0.000 1.082 150 I HN 0.586 nan 8.210 nan 0.000 0.432 151 D N -0.356 120.148 120.400 0.173 0.000 2.340 151 D HA -0.048 4.602 4.640 0.016 0.000 0.217 151 D C 1.298 177.323 176.300 -0.459 0.000 1.081 151 D CA 0.291 54.313 54.000 0.036 0.000 0.842 151 D CB -0.379 40.454 40.800 0.056 0.000 0.934 151 D HN 0.581 nan 8.370 nan 0.000 0.511 152 K N -0.023 120.089 120.400 -0.480 0.000 2.582 152 K HA 0.088 4.417 4.320 0.016 0.000 0.204 152 K C 0.740 176.951 176.600 -0.648 0.000 1.221 152 K CA -0.469 55.380 56.287 -0.729 0.000 1.048 152 K CB -0.812 31.463 32.500 -0.374 0.000 1.011 152 K HN 0.082 nan 8.250 nan 0.000 0.597 153 F N 0.744 120.490 119.950 -0.339 0.000 2.234 153 F HA 0.061 4.597 4.527 0.015 0.000 0.299 153 F C 1.670 177.397 175.800 -0.122 0.000 1.087 153 F CA 0.393 58.307 58.000 -0.142 0.000 1.340 153 F CB -0.669 38.318 39.000 -0.021 0.000 1.031 153 F HN 0.194 nan 8.300 nan 0.000 0.500 154 W N 0.547 121.444 121.300 -0.671 0.000 3.139 154 W HA 0.362 5.033 4.660 0.017 0.000 0.260 154 W C 0.837 177.243 176.519 -0.189 0.000 1.312 154 W CA 0.070 57.137 57.345 -0.464 0.000 1.606 154 W CB -0.658 28.287 29.460 -0.859 0.000 1.118 154 W HN 0.039 nan 8.180 nan 0.000 0.675 155 L N 0.239 121.096 121.223 -0.609 0.000 2.362 155 L HA 0.291 4.640 4.340 0.016 0.000 0.204 155 L C 1.867 178.608 176.870 -0.216 0.000 1.060 155 L CA 0.874 55.466 54.840 -0.414 0.000 0.827 155 L CB -0.075 41.604 42.059 -0.633 0.000 1.027 155 L HN -0.083 nan 8.230 nan 0.000 0.474 156 E N -0.825 119.243 120.200 -0.220 0.000 2.665 156 E HA 0.158 4.517 4.350 0.016 0.000 0.225 156 E C 0.872 177.437 176.600 -0.059 0.000 0.922 156 E CA 0.085 56.415 56.400 -0.117 0.000 1.242 156 E CB 1.078 30.700 29.700 -0.130 0.000 1.197 156 E HN 0.331 nan 8.360 nan 0.000 0.581 157 G N 0.642 109.415 108.800 -0.045 0.000 2.666 157 G HA2 0.008 3.978 3.960 0.016 0.000 0.207 157 G HA3 0.008 3.978 3.960 0.016 0.000 0.207 157 G C 0.642 175.576 174.900 0.056 0.000 1.481 157 G CA -0.059 45.056 45.100 0.025 0.000 1.071 157 G HN -0.083 nan 8.290 nan 0.000 0.572 158 Q N -0.958 118.890 119.800 0.081 0.000 2.282 158 Q HA 0.217 4.566 4.340 0.016 0.000 0.206 158 Q C 0.335 176.390 176.000 0.093 0.000 0.878 158 Q CA -0.521 55.322 55.803 0.067 0.000 0.944 158 Q CB 0.308 29.070 28.738 0.041 0.000 1.100 158 Q HN 0.257 nan 8.270 nan 0.000 0.509 159 L N 2.291 123.605 121.223 0.150 0.000 2.416 159 L HA 0.180 4.529 4.340 0.016 0.000 0.272 159 L C -0.483 176.492 176.870 0.175 0.000 1.161 159 L CA 0.603 55.552 54.840 0.182 0.000 0.845 159 L CB 0.365 42.599 42.059 0.291 0.000 1.119 159 L HN -0.084 nan 8.230 nan 0.000 0.464 160 R N 6.143 126.734 120.500 0.152 0.000 2.651 160 R HA 0.615 4.964 4.340 0.016 0.000 0.278 160 R C -1.441 174.923 176.300 0.108 0.000 1.010 160 R CA -0.697 55.491 56.100 0.146 0.000 0.896 160 R CB 1.921 32.266 30.300 0.074 0.000 1.211 160 R HN 0.795 nan 8.270 nan 0.000 0.456 161 I N 0.454 121.116 120.570 0.153 0.000 2.827 161 I HA 0.326 4.505 4.170 0.016 0.000 0.298 161 I C -0.252 176.031 176.117 0.277 0.000 1.235 161 I CA -0.356 60.975 61.300 0.052 0.000 1.021 161 I CB 2.374 40.217 38.000 -0.262 0.000 1.259 161 I HN 0.825 nan 8.210 nan 0.000 0.427 162 S N 5.005 120.824 115.700 0.198 0.000 2.693 162 S HA 0.624 5.103 4.470 0.016 0.000 0.276 162 S C 1.020 175.861 174.600 0.402 0.000 1.192 162 S CA 0.023 58.410 58.200 0.311 0.000 0.994 162 S CB 1.712 65.004 63.200 0.153 0.000 1.012 162 S HN 0.836 nan 8.310 nan 0.000 0.550 163 A N 0.847 123.923 122.820 0.426 0.000 1.902 163 A HA 0.025 4.354 4.320 0.016 0.000 0.217 163 A C 2.142 179.868 177.584 0.236 0.000 1.181 163 A CA 1.615 53.903 52.037 0.418 0.000 0.623 163 A CB -1.398 17.793 19.000 0.319 0.000 0.818 163 A HN 0.782 nan 8.150 nan 0.000 0.443 164 V N 1.121 121.133 119.914 0.164 0.000 2.343 164 V HA -0.257 3.872 4.120 0.016 0.000 0.247 164 V C 2.530 178.664 176.094 0.066 0.000 1.051 164 V CA 2.231 64.590 62.300 0.099 0.000 1.036 164 V CB -0.966 30.901 31.823 0.073 0.000 0.654 164 V HN 0.697 nan 8.190 nan 0.000 0.451 165 N N -0.202 118.531 118.700 0.055 0.000 2.166 165 N HA -0.172 4.577 4.740 0.016 0.000 0.186 165 N C 1.933 177.443 175.510 0.000 0.000 1.019 165 N CA 1.369 54.421 53.050 0.003 0.000 0.856 165 N CB -0.168 38.288 38.487 -0.051 0.000 0.993 165 N HN 0.492 nan 8.380 nan 0.000 0.426 166 Q N 0.162 119.968 119.800 0.010 0.000 2.061 166 Q HA -0.103 4.246 4.340 0.016 0.000 0.204 166 Q C 2.149 178.205 176.000 0.094 0.000 0.984 166 Q CA 1.277 57.098 55.803 0.032 0.000 0.846 166 Q CB -0.498 28.247 28.738 0.011 0.000 0.902 166 Q HN 0.260 nan 8.270 nan 0.000 0.421 167 V N 1.479 121.435 119.914 0.069 0.000 2.332 167 V HA -0.264 3.865 4.120 0.016 0.000 0.248 167 V C 2.122 178.151 176.094 -0.109 0.000 1.055 167 V CA 1.989 64.296 62.300 0.013 0.000 1.038 167 V CB -0.552 31.299 31.823 0.046 0.000 0.651 167 V HN 0.385 nan 8.190 nan 0.000 0.450 168 E N -0.620 119.545 120.200 -0.058 0.000 2.058 168 E HA -0.262 4.097 4.350 0.016 0.000 0.194 168 E C 2.024 178.574 176.600 -0.083 0.000 0.997 168 E CA 1.790 58.133 56.400 -0.096 0.000 0.801 168 E CB -0.283 29.402 29.700 -0.025 0.000 0.746 168 E HN 0.663 nan 8.360 nan 0.000 0.450 169 F N 1.302 121.179 119.950 -0.122 0.000 2.102 169 F HA -0.169 4.368 4.527 0.017 0.000 0.298 169 F C 1.922 177.639 175.800 -0.139 0.000 1.105 169 F CA 1.217 59.161 58.000 -0.094 0.000 1.239 169 F CB -0.028 38.970 39.000 -0.003 0.000 0.991 169 F HN -0.089 nan 8.300 nan 0.000 0.474 170 L N 0.323 121.455 121.223 -0.151 0.000 2.046 170 L HA -0.211 4.139 4.340 0.016 0.000 0.208 170 L C 2.543 179.145 176.870 -0.447 0.000 1.077 170 L CA 1.898 56.633 54.840 -0.175 0.000 0.747 170 L CB -0.886 41.269 42.059 0.160 0.000 0.896 170 L HN 0.303 nan 8.230 nan 0.000 0.432 171 E N 0.061 119.862 120.200 -0.666 0.000 2.077 171 E HA -0.212 4.147 4.350 0.016 0.000 0.193 171 E C 2.194 178.473 176.600 -0.536 0.000 0.989 171 E CA 1.623 57.410 56.400 -1.021 0.000 0.800 171 E CB 0.089 29.088 29.700 -1.168 0.000 0.746 171 E HN 0.363 nan 8.360 nan 0.000 0.452 172 S N 0.848 116.282 115.700 -0.442 0.000 2.359 172 S HA -0.187 4.292 4.470 0.016 0.000 0.224 172 S C 1.854 176.212 174.600 -0.404 0.000 1.035 172 S CA 1.226 59.212 58.200 -0.355 0.000 1.018 172 S CB -0.416 62.602 63.200 -0.303 0.000 0.876 172 S HN 0.316 nan 8.310 nan 0.000 0.448 173 L N 0.900 121.798 121.223 -0.542 0.000 2.017 173 L HA -0.089 4.260 4.340 0.016 0.000 0.208 173 L C 2.033 178.666 176.870 -0.395 0.000 1.073 173 L CA 1.833 56.385 54.840 -0.479 0.000 0.745 173 L CB -1.137 40.625 42.059 -0.496 0.000 0.894 173 L HN 0.369 nan 8.230 nan 0.000 0.432 174 Y N 0.042 119.919 120.300 -0.705 0.000 2.151 174 Y HA -0.243 4.317 4.550 0.017 0.000 0.284 174 Y C 2.009 177.659 175.900 -0.416 0.000 1.166 174 Y CA 2.118 59.755 58.100 -0.770 0.000 1.163 174 Y CB -0.307 37.551 38.460 -1.003 0.000 0.974 174 Y HN 0.243 nan 8.280 nan 0.000 0.511 175 L N 0.668 121.694 121.223 -0.328 0.000 2.591 175 L HA -0.031 4.318 4.340 0.016 0.000 0.228 175 L C 0.269 176.989 176.870 -0.251 0.000 1.133 175 L CA 0.528 55.193 54.840 -0.292 0.000 0.880 175 L CB -0.462 41.501 42.059 -0.160 0.000 1.033 175 L HN 0.302 nan 8.230 nan 0.000 0.450 176 N N 0.429 118.975 118.700 -0.257 0.000 2.747 176 N HA -0.207 4.542 4.740 0.016 0.000 0.249 176 N C 0.626 176.047 175.510 -0.148 0.000 1.107 176 N CA 0.891 53.827 53.050 -0.191 0.000 0.707 176 N CB -1.061 37.329 38.487 -0.161 0.000 1.054 176 N HN 0.472 nan 8.380 nan 0.000 0.555 177 K N 0.033 120.334 120.400 -0.165 0.000 2.374 177 K HA 0.230 4.559 4.320 0.016 0.000 0.196 177 K C 0.921 177.464 176.600 -0.095 0.000 1.023 177 K CA -0.008 56.208 56.287 -0.119 0.000 1.103 177 K CB 0.502 32.929 32.500 -0.122 0.000 0.848 177 K HN 0.199 nan 8.250 nan 0.000 0.528 178 L N 1.339 122.474 121.223 -0.147 0.000 2.482 178 L HA -0.000 4.349 4.340 0.016 0.000 0.273 178 L C 0.487 177.401 176.870 0.073 0.000 1.228 178 L CA 0.031 54.814 54.840 -0.095 0.000 0.827 178 L CB 0.640 42.494 42.059 -0.343 0.000 1.099 178 L HN -0.042 nan 8.230 nan 0.000 0.494 179 S N 2.019 117.877 115.700 0.264 0.000 4.120 179 S HA 0.484 4.963 4.470 0.016 0.000 0.215 179 S C 0.048 174.856 174.600 0.347 0.000 1.347 179 S CA -0.296 58.059 58.200 0.257 0.000 0.889 179 S CB -0.466 62.864 63.200 0.217 0.000 1.585 179 S HN 0.629 nan 8.310 nan 0.000 0.447 180 A N 1.613 124.563 122.820 0.217 0.000 2.601 180 A HA 0.742 5.071 4.320 0.016 0.000 0.291 180 A C 0.002 177.635 177.584 0.082 0.000 1.075 180 A CA -0.938 51.214 52.037 0.191 0.000 0.671 180 A CB 0.462 19.580 19.000 0.196 0.000 1.277 180 A HN 0.571 nan 8.150 nan 0.000 0.417 181 S N 0.355 116.090 115.700 0.060 0.000 2.568 181 S HA 0.164 4.643 4.470 0.016 0.000 0.282 181 S C 0.973 175.570 174.600 -0.005 0.000 1.338 181 S CA 0.633 58.846 58.200 0.023 0.000 1.045 181 S CB 0.842 64.052 63.200 0.017 0.000 0.873 181 S HN 0.937 nan 8.310 nan 0.000 0.516 182 K N 1.656 122.045 120.400 -0.020 0.000 2.063 182 K HA -0.189 4.141 4.320 0.016 0.000 0.208 182 K C 2.010 178.589 176.600 -0.037 0.000 1.048 182 K CA 1.942 58.204 56.287 -0.041 0.000 0.928 182 K CB -0.265 32.207 32.500 -0.046 0.000 0.713 182 K HN 0.827 nan 8.250 nan 0.000 0.442 183 E N 0.151 120.337 120.200 -0.024 0.000 2.049 183 E HA -0.212 4.147 4.350 0.016 0.000 0.198 183 E C 1.869 178.454 176.600 -0.024 0.000 1.007 183 E CA 1.449 57.835 56.400 -0.023 0.000 0.809 183 E CB -0.104 29.585 29.700 -0.018 0.000 0.749 183 E HN 0.361 nan 8.360 nan 0.000 0.450 184 N N 0.712 119.400 118.700 -0.019 0.000 2.188 184 N HA -0.143 4.606 4.740 0.016 0.000 0.184 184 N C 1.775 177.269 175.510 -0.025 0.000 1.018 184 N CA 0.948 53.987 53.050 -0.018 0.000 0.858 184 N CB -0.159 38.323 38.487 -0.008 0.000 0.989 184 N HN 0.277 nan 8.380 nan 0.000 0.426 185 Q N 0.439 120.215 119.800 -0.040 0.000 2.084 185 Q HA -0.020 4.330 4.340 0.016 0.000 0.202 185 Q C 2.171 178.149 176.000 -0.035 0.000 0.978 185 Q CA 0.896 56.660 55.803 -0.065 0.000 0.844 185 Q CB -0.163 28.510 28.738 -0.108 0.000 0.898 185 Q HN 0.335 nan 8.270 nan 0.000 0.426 186 L N 0.243 121.447 121.223 -0.030 0.000 2.083 186 L HA -0.210 4.140 4.340 0.016 0.000 0.209 186 L C 2.293 179.173 176.870 0.017 0.000 1.083 186 L CA 0.972 55.809 54.840 -0.006 0.000 0.752 186 L CB -0.349 41.701 42.059 -0.016 0.000 0.899 186 L HN 0.258 nan 8.230 nan 0.000 0.433 187 I N -1.004 119.566 120.570 -0.000 0.000 2.179 187 I HA -0.274 3.905 4.170 0.016 0.000 0.242 187 I C 2.390 178.522 176.117 0.024 0.000 1.088 187 I CA 1.165 62.465 61.300 -0.001 0.000 1.357 187 I CB -0.236 37.749 38.000 -0.024 0.000 1.051 187 I HN 0.013 nan 8.210 nan 0.000 0.409 188 V N 0.723 120.651 119.914 0.023 0.000 2.427 188 V HA -0.257 3.872 4.120 0.016 0.000 0.248 188 V C 2.378 178.516 176.094 0.073 0.000 1.051 188 V CA 1.668 63.989 62.300 0.036 0.000 1.048 188 V CB -0.697 31.133 31.823 0.011 0.000 0.666 188 V HN 0.374 nan 8.190 nan 0.000 0.456 189 K N -0.092 120.372 120.400 0.106 0.000 2.063 189 K HA -0.242 4.087 4.320 0.016 0.000 0.208 189 K C 2.249 179.008 176.600 0.264 0.000 1.048 189 K CA 1.802 58.214 56.287 0.209 0.000 0.928 189 K CB -0.168 32.458 32.500 0.210 0.000 0.713 189 K HN 0.518 nan 8.250 nan 0.000 0.442 190 E N 0.455 120.752 120.200 0.162 0.000 2.150 190 E HA -0.141 4.218 4.350 0.016 0.000 0.193 190 E C 1.775 178.408 176.600 0.055 0.000 0.985 190 E CA 0.746 57.212 56.400 0.110 0.000 0.814 190 E CB 0.023 29.767 29.700 0.074 0.000 0.752 190 E HN 0.315 nan 8.360 nan 0.000 0.466 191 A N 0.545 123.399 122.820 0.057 0.000 2.125 191 A HA -0.086 4.243 4.320 0.016 0.000 0.219 191 A C 1.924 179.517 177.584 0.015 0.000 1.156 191 A CA 0.719 52.780 52.037 0.040 0.000 0.671 191 A CB -0.269 18.761 19.000 0.050 0.000 0.794 191 A HN 0.272 nan 8.150 nan 0.000 0.459 192 L N -0.242 120.993 121.223 0.019 0.000 2.567 192 L HA 0.086 4.435 4.340 0.016 0.000 0.225 192 L C 0.105 176.886 176.870 -0.148 0.000 1.119 192 L CA -0.359 54.458 54.840 -0.039 0.000 0.871 192 L CB 0.130 42.157 42.059 -0.053 0.000 1.036 192 L HN 0.042 nan 8.230 nan 0.000 0.459 193 V N 0.954 120.736 119.914 -0.220 0.000 2.540 193 V HA -0.051 4.078 4.120 0.016 0.000 0.297 193 V C 1.393 177.382 176.094 -0.174 0.000 1.024 193 V CA 1.217 63.290 62.300 -0.379 0.000 1.105 193 V CB 0.908 32.538 31.823 -0.321 0.000 0.938 193 V HN 0.488 nan 8.190 nan 0.000 0.482 194 T N 0.505 114.973 114.554 -0.143 0.000 2.969 194 T HA 0.276 4.635 4.350 0.016 0.000 0.258 194 T C 0.244 174.949 174.700 0.008 0.000 0.962 194 T CA -0.115 61.972 62.100 -0.022 0.000 0.903 194 T CB 0.409 69.319 68.868 0.069 0.000 1.177 194 T HN 0.606 nan 8.240 nan 0.000 0.511 195 E N 0.344 120.538 120.200 -0.010 0.000 2.290 195 E HA 0.650 5.009 4.350 0.016 0.000 0.274 195 E C -1.894 174.723 176.600 0.029 0.000 0.889 195 E CA -0.907 55.521 56.400 0.046 0.000 0.760 195 E CB 2.039 31.817 29.700 0.131 0.000 1.206 195 E HN 0.394 nan 8.360 nan 0.000 0.419 196 A N 2.646 125.497 122.820 0.051 0.000 2.422 196 A HA 0.921 5.250 4.320 0.016 0.000 0.302 196 A C -1.333 176.302 177.584 0.083 0.000 1.041 196 A CA 0.013 52.081 52.037 0.050 0.000 0.708 196 A CB 1.716 20.722 19.000 0.010 0.000 1.257 196 A HN 0.672 nan 8.150 nan 0.000 0.414 197 A N 2.494 125.382 122.820 0.112 0.000 2.602 197 A HA 0.862 5.192 4.320 0.016 0.000 0.290 197 A C -2.472 175.171 177.584 0.100 0.000 1.114 197 A CA -1.213 50.885 52.037 0.101 0.000 0.683 197 A CB 0.229 19.303 19.000 0.123 0.000 1.281 197 A HN 0.430 nan 8.150 nan 0.000 0.416 198 P HA -0.087 nan 4.420 nan 0.000 0.216 198 P C 0.340 177.694 177.300 0.090 0.000 1.150 198 P CA 1.557 64.700 63.100 0.071 0.000 0.843 198 P CB 0.297 32.029 31.700 0.054 0.000 0.787 199 E N -3.117 117.153 120.200 0.118 0.000 2.869 199 E HA 0.212 4.571 4.350 0.016 0.000 0.207 199 E C -0.854 175.886 176.600 0.233 0.000 0.986 199 E CA -0.260 56.224 56.400 0.139 0.000 1.131 199 E CB 0.278 30.045 29.700 0.112 0.000 1.098 199 E HN 0.235 nan 8.360 nan 0.000 0.459 200 Y N 0.694 121.027 120.300 0.056 0.000 2.358 200 Y HA 0.414 4.972 4.550 0.014 0.000 0.324 200 Y C -2.043 173.892 175.900 0.059 0.000 1.123 200 Y CA -1.206 56.931 58.100 0.062 0.000 1.067 200 Y CB 1.322 39.807 38.460 0.041 0.000 1.230 200 Y HN 0.046 nan 8.280 nan 0.000 0.429 201 L N 6.694 127.790 121.223 -0.212 0.000 2.464 201 L HA 0.796 5.145 4.340 0.016 0.000 0.266 201 L C -1.922 174.811 176.870 -0.228 0.000 0.965 201 L CA -0.655 54.108 54.840 -0.129 0.000 0.833 201 L CB 2.090 44.154 42.059 0.009 0.000 1.296 201 L HN 0.399 nan 8.230 nan 0.000 0.405 202 V N 4.325 124.112 119.914 -0.212 0.000 2.417 202 V HA 0.517 4.647 4.120 0.016 0.000 0.291 202 V C -0.496 175.395 176.094 -0.339 0.000 1.024 202 V CA -0.609 61.576 62.300 -0.192 0.000 0.861 202 V CB 1.518 33.319 31.823 -0.037 0.000 0.985 202 V HN 0.663 nan 8.190 nan 0.000 0.436 203 H N 3.225 121.963 119.070 -0.553 0.000 2.476 203 H HA 0.709 5.273 4.556 0.012 0.000 0.328 203 H C -0.097 174.846 175.328 -0.641 0.000 1.073 203 H CA -0.180 55.429 56.048 -0.733 0.000 1.229 203 H CB 2.092 30.950 29.762 -1.506 0.000 1.432 203 H HN 0.783 nan 8.280 nan 0.000 0.477 204 S N 2.783 118.323 115.700 -0.267 0.000 2.588 204 S HA 0.568 5.048 4.470 0.016 0.000 0.269 204 S C -1.223 173.365 174.600 -0.019 0.000 1.157 204 S CA -1.088 56.994 58.200 -0.196 0.000 0.824 204 S CB 3.292 66.497 63.200 0.008 0.000 1.126 204 S HN 0.525 nan 8.310 nan 0.000 0.464 205 K N 0.989 121.410 120.400 0.034 0.000 2.525 205 K HA 0.632 4.962 4.320 0.016 0.000 0.254 205 K C -0.537 176.258 176.600 0.326 0.000 0.934 205 K CA -0.074 56.294 56.287 0.135 0.000 0.802 205 K CB 1.948 34.455 32.500 0.012 0.000 1.295 205 K HN 1.011 nan 8.250 nan 0.000 0.433 206 T N -0.292 114.481 114.554 0.365 0.000 2.881 206 T HA 0.862 5.222 4.350 0.016 0.000 0.278 206 T C 0.314 175.213 174.700 0.332 0.000 0.982 206 T CA -0.578 61.772 62.100 0.417 0.000 0.989 206 T CB 1.573 70.617 68.868 0.294 0.000 1.058 206 T HN 0.628 nan 8.240 nan 0.000 0.529 207 G N -0.238 108.821 108.800 0.430 0.000 2.718 207 G HA2 0.583 4.552 3.960 0.016 0.000 0.295 207 G HA3 0.583 4.552 3.960 0.016 0.000 0.295 207 G C -2.167 173.070 174.900 0.562 0.000 1.421 207 G CA -0.789 44.580 45.100 0.448 0.000 0.902 207 G HN 0.752 nan 8.290 nan 0.000 0.501 208 F N 1.747 121.871 119.950 0.291 0.000 2.839 208 F HA 0.447 4.983 4.527 0.015 0.000 0.344 208 F C 0.863 176.778 175.800 0.192 0.000 1.242 208 F CA -0.928 57.203 58.000 0.218 0.000 1.091 208 F CB 1.720 40.816 39.000 0.160 0.000 1.374 208 F HN 0.557 nan 8.300 nan 0.000 0.553 209 S N 3.229 118.868 115.700 -0.101 0.000 2.496 209 S HA 0.588 5.068 4.470 0.016 0.000 0.224 209 S C 0.889 175.191 174.600 -0.497 0.000 0.996 209 S CA 0.531 58.618 58.200 -0.188 0.000 0.927 209 S CB -0.415 62.781 63.200 -0.007 0.000 0.774 209 S HN 2.018 nan 8.310 nan 0.000 0.524 210 G N 0.160 108.283 108.800 -1.129 0.000 2.353 210 G HA2 0.011 3.980 3.960 0.016 0.000 0.615 210 G HA3 0.011 3.980 3.960 0.016 0.000 0.615 210 G C 0.136 174.808 174.900 -0.380 0.000 1.280 210 G CA -0.180 44.366 45.100 -0.924 0.000 1.000 210 G HN 1.067 nan 8.290 nan 0.000 0.516 211 V N -1.082 118.794 119.914 -0.063 0.000 3.608 211 V HA 0.549 4.678 4.120 0.016 0.000 0.269 211 V C 2.214 178.335 176.094 0.046 0.000 1.245 211 V CA 1.593 63.951 62.300 0.096 0.000 1.138 211 V CB -0.657 31.247 31.823 0.136 0.000 0.841 211 V HN 2.903 nan 8.190 nan 0.000 0.451 212 G N 1.806 110.607 108.800 0.002 0.000 2.651 212 G HA2 -0.306 3.663 3.960 0.016 0.000 0.315 212 G HA3 -0.306 3.663 3.960 0.016 0.000 0.315 212 G C 0.346 175.258 174.900 0.019 0.000 1.258 212 G CA 1.866 46.971 45.100 0.008 0.000 1.002 212 G HN 1.683 nan 8.290 nan 0.000 0.551 213 T N -3.706 110.863 114.554 0.024 0.000 2.838 213 T HA 0.694 5.053 4.350 0.016 0.000 0.292 213 T C 0.831 175.548 174.700 0.029 0.000 1.113 213 T CA 0.659 62.773 62.100 0.024 0.000 1.008 213 T CB 2.189 71.068 68.868 0.018 0.000 1.259 213 T HN 0.802 nan 8.240 nan 0.000 0.520 214 E N 0.389 120.605 120.200 0.026 0.000 2.118 214 E HA -0.184 4.175 4.350 0.016 0.000 0.195 214 E C 1.981 178.596 176.600 0.025 0.000 0.992 214 E CA 1.877 58.292 56.400 0.026 0.000 0.804 214 E CB -0.176 29.537 29.700 0.021 0.000 0.741 214 E HN 0.709 nan 8.360 nan 0.000 0.458 215 S N -0.431 115.282 115.700 0.022 0.000 2.414 215 S HA 0.008 4.488 4.470 0.016 0.000 0.227 215 S C 0.853 175.468 174.600 0.025 0.000 1.022 215 S CA 0.256 58.469 58.200 0.021 0.000 0.958 215 S CB 0.215 63.425 63.200 0.017 0.000 0.797 215 S HN 0.101 nan 8.310 nan 0.000 0.493 216 N N 2.661 121.378 118.700 0.027 0.000 2.791 216 N HA 0.391 5.140 4.740 0.016 0.000 0.265 216 N C -3.111 172.421 175.510 0.038 0.000 1.580 216 N CA -1.117 51.953 53.050 0.033 0.000 0.809 216 N CB 1.754 40.257 38.487 0.026 0.000 1.178 216 N HN 0.369 nan 8.380 nan 0.000 0.499 217 P HA 0.134 nan 4.420 nan 0.000 0.272 217 P C 0.712 178.043 177.300 0.052 0.000 1.240 217 P CA 0.018 63.147 63.100 0.048 0.000 0.791 217 P CB 1.050 32.778 31.700 0.047 0.000 0.978 218 G N -0.341 108.491 108.800 0.054 0.000 2.588 218 G HA2 0.422 4.391 3.960 0.016 0.000 0.278 218 G HA3 0.422 4.391 3.960 0.016 0.000 0.278 218 G C -0.853 174.078 174.900 0.052 0.000 1.307 218 G CA -0.397 44.730 45.100 0.045 0.000 1.016 218 G HN 0.492 nan 8.290 nan 0.000 0.503 219 V N -0.855 119.091 119.914 0.053 0.000 2.823 219 V HA 0.817 4.947 4.120 0.016 0.000 0.312 219 V C -0.212 175.949 176.094 0.112 0.000 1.072 219 V CA -0.228 62.044 62.300 -0.047 0.000 0.937 219 V CB 1.661 33.369 31.823 -0.191 0.000 1.013 219 V HN 1.321 nan 8.190 nan 0.000 0.430 220 A N 5.074 127.912 122.820 0.031 0.000 2.401 220 A HA 0.926 5.256 4.320 0.016 0.000 0.310 220 A C -1.738 175.918 177.584 0.119 0.000 1.075 220 A CA -0.602 51.568 52.037 0.221 0.000 0.746 220 A CB 1.258 20.395 19.000 0.228 0.000 1.277 220 A HN 0.910 nan 8.150 nan 0.000 0.425 221 W N -0.243 121.237 121.300 0.299 0.000 2.950 221 W HA 0.647 5.316 4.660 0.016 0.000 0.340 221 W C -1.165 175.659 176.519 0.509 0.000 1.139 221 W CA -0.013 57.552 57.345 0.366 0.000 1.188 221 W CB 1.877 31.514 29.460 0.295 0.000 1.426 221 W HN 0.734 nan 8.180 nan 0.000 0.531 222 W N 4.217 125.921 121.300 0.674 0.000 2.968 222 W HA 0.611 5.280 4.660 0.015 0.000 0.337 222 W C -1.651 175.237 176.519 0.614 0.000 1.060 222 W CA -1.496 56.160 57.345 0.519 0.000 1.240 222 W CB 0.940 30.635 29.460 0.392 0.000 1.370 222 W HN 0.323 nan 8.180 nan 0.000 0.459 223 V N 4.518 124.488 119.914 0.094 0.000 3.040 223 V HA 1.087 5.216 4.120 0.016 0.000 0.312 223 V C -0.114 175.466 176.094 -0.857 0.000 1.115 223 V CA -0.067 62.066 62.300 -0.278 0.000 0.998 223 V CB 1.313 33.101 31.823 -0.059 0.000 1.042 223 V HN 1.348 nan 8.190 nan 0.000 0.433 224 G N 1.743 109.744 108.800 -1.332 0.000 2.404 224 G HA2 0.454 4.424 3.960 0.016 0.000 0.253 224 G HA3 0.454 4.424 3.960 0.016 0.000 0.253 224 G C -1.781 172.664 174.900 -0.759 0.000 1.253 224 G CA 0.010 44.505 45.100 -1.007 0.000 0.917 224 G HN 2.267 nan 8.290 nan 0.000 0.480 225 W N -0.907 120.137 121.300 -0.427 0.000 3.213 225 W HA 0.767 5.433 4.660 0.010 0.000 0.318 225 W C -1.413 175.104 176.519 -0.004 0.000 1.248 225 W CA -1.412 55.810 57.345 -0.205 0.000 1.187 225 W CB 1.281 30.499 29.460 -0.404 0.000 1.403 225 W HN 0.544 nan 8.180 nan 0.000 0.556 226 V N 2.266 122.310 119.914 0.215 0.000 2.448 226 V HA 0.377 4.506 4.120 0.016 0.000 0.295 226 V C -0.525 175.605 176.094 0.061 0.000 1.025 226 V CA -0.927 61.404 62.300 0.053 0.000 0.859 226 V CB 1.443 33.273 31.823 0.012 0.000 0.988 226 V HN 0.627 nan 8.190 nan 0.000 0.431 227 E N 3.620 123.812 120.200 -0.012 0.000 2.133 227 E HA 0.459 4.818 4.350 0.016 0.000 0.274 227 E C -0.660 175.925 176.600 -0.026 0.000 0.930 227 E CA -0.569 55.849 56.400 0.030 0.000 0.770 227 E CB 1.993 31.772 29.700 0.131 0.000 1.104 227 E HN 0.510 nan 8.360 nan 0.000 0.403 228 K N 4.064 124.528 120.400 0.106 0.000 2.450 228 K HA 0.160 4.489 4.320 0.016 0.000 0.257 228 K C -0.322 176.386 176.600 0.180 0.000 0.953 228 K CA -0.137 56.283 56.287 0.221 0.000 0.844 228 K CB 0.780 33.498 32.500 0.362 0.000 1.103 228 K HN 0.603 nan 8.250 nan 0.000 0.429 229 E N 0.306 120.603 120.200 0.161 0.000 3.289 229 E HA -0.351 4.008 4.350 0.016 0.000 0.386 229 E C 0.161 176.813 176.600 0.086 0.000 1.526 229 E CA 2.314 58.782 56.400 0.114 0.000 1.519 229 E CB -1.047 28.717 29.700 0.107 0.000 1.657 229 E HN 0.796 nan 8.360 nan 0.000 0.479 230 T N -1.049 113.544 114.554 0.065 0.000 3.186 230 T HA 0.347 4.706 4.350 0.016 0.000 0.257 230 T C 0.004 174.706 174.700 0.004 0.000 1.029 230 T CA 0.298 62.422 62.100 0.040 0.000 0.916 230 T CB 0.395 69.282 68.868 0.031 0.000 1.041 230 T HN 0.225 nan 8.240 nan 0.000 0.562 231 E N 0.743 120.939 120.200 -0.007 0.000 2.222 231 E HA 0.650 5.009 4.350 0.016 0.000 0.267 231 E C -1.337 175.133 176.600 -0.217 0.000 0.963 231 E CA -1.052 55.267 56.400 -0.134 0.000 0.837 231 E CB 2.041 31.654 29.700 -0.144 0.000 1.183 231 E HN 0.105 nan 8.360 nan 0.000 0.403 232 V N 3.963 123.600 119.914 -0.463 0.000 2.789 232 V HA 0.573 4.702 4.120 0.016 0.000 0.311 232 V C -1.781 173.800 176.094 -0.855 0.000 1.073 232 V CA -0.520 61.436 62.300 -0.573 0.000 0.921 232 V CB 1.168 32.535 31.823 -0.760 0.000 1.009 232 V HN 0.678 nan 8.190 nan 0.000 0.426 233 Y N 5.518 125.563 120.300 -0.424 0.000 2.338 233 Y HA 0.615 5.174 4.550 0.014 0.000 0.333 233 Y C -0.399 175.306 175.900 -0.324 0.000 0.968 233 Y CA -0.588 57.356 58.100 -0.261 0.000 1.123 233 Y CB 1.799 40.243 38.460 -0.027 0.000 1.165 233 Y HN 0.569 nan 8.280 nan 0.000 0.452 234 F N 4.720 124.759 119.950 0.149 0.000 2.385 234 F HA 0.589 5.125 4.527 0.015 0.000 0.336 234 F C -0.217 175.692 175.800 0.182 0.000 1.100 234 F CA -0.882 57.178 58.000 0.100 0.000 1.116 234 F CB 0.891 39.863 39.000 -0.046 0.000 1.166 234 F HN 0.350 nan 8.300 nan 0.000 0.511 235 F N 0.609 120.681 119.950 0.202 0.000 2.645 235 F HA 0.930 5.466 4.527 0.014 0.000 0.310 235 F C -1.439 174.444 175.800 0.139 0.000 1.102 235 F CA -1.686 56.355 58.000 0.069 0.000 0.952 235 F CB 1.446 40.497 39.000 0.085 0.000 1.326 235 F HN 0.595 nan 8.300 nan 0.000 0.456 236 A N 2.521 125.592 122.820 0.418 0.000 2.465 236 A HA 0.705 5.034 4.320 0.016 0.000 0.292 236 A C -2.443 175.584 177.584 0.738 0.000 1.041 236 A CA -0.455 51.891 52.037 0.515 0.000 0.718 236 A CB 0.898 20.130 19.000 0.388 0.000 1.266 236 A HN 1.015 nan 8.150 nan 0.000 0.403 237 F N 3.070 123.446 119.950 0.711 0.000 2.520 237 F HA 0.694 5.230 4.527 0.015 0.000 0.322 237 F C -0.303 175.707 175.800 0.350 0.000 1.103 237 F CA -0.342 58.018 58.000 0.600 0.000 0.926 237 F CB 1.942 41.291 39.000 0.582 0.000 1.154 237 F HN 0.802 nan 8.300 nan 0.000 0.453 238 N N 5.088 123.414 118.700 -0.624 0.000 2.416 238 N HA 0.712 5.462 4.740 0.016 0.000 0.276 238 N C -1.621 173.326 175.510 -0.938 0.000 1.261 238 N CA -0.937 51.611 53.050 -0.837 0.000 0.790 238 N CB 2.019 39.637 38.487 -1.449 0.000 1.554 238 N HN 0.690 nan 8.380 nan 0.000 0.481 239 M N -1.426 117.815 119.600 -0.598 0.000 2.520 239 M HA 0.588 5.077 4.480 0.016 0.000 0.283 239 M C -1.899 174.242 176.300 -0.264 0.000 1.237 239 M CA -0.883 54.216 55.300 -0.336 0.000 0.885 239 M CB 2.080 34.665 32.600 -0.026 0.000 1.727 239 M HN 0.190 nan 8.290 nan 0.000 0.468 240 D N 2.393 122.690 120.400 -0.172 0.000 2.382 240 D HA 0.598 5.247 4.640 0.016 0.000 0.245 240 D C -1.012 175.289 176.300 0.001 0.000 1.120 240 D CA 0.275 54.225 54.000 -0.084 0.000 0.890 240 D CB 1.859 42.641 40.800 -0.031 0.000 1.201 240 D HN 0.708 nan 8.370 nan 0.000 0.433 241 I N 0.938 121.538 120.570 0.050 0.000 2.644 241 I HA 0.135 4.315 4.170 0.016 0.000 0.291 241 I C -1.128 175.063 176.117 0.124 0.000 1.180 241 I CA -0.528 60.833 61.300 0.101 0.000 1.040 241 I CB 1.855 39.953 38.000 0.163 0.000 1.255 241 I HN 0.211 nan 8.210 nan 0.000 0.422 242 D N 4.633 125.091 120.400 0.096 0.000 2.540 242 D HA 0.202 4.852 4.640 0.016 0.000 0.229 242 D C -0.546 175.806 176.300 0.087 0.000 1.250 242 D CA -0.060 53.994 54.000 0.090 0.000 0.817 242 D CB 0.259 41.093 40.800 0.058 0.000 1.060 242 D HN 0.305 nan 8.370 nan 0.000 0.508 243 N N 0.791 119.543 118.700 0.087 0.000 2.478 243 N HA 0.071 4.820 4.740 0.016 0.000 0.291 243 N C 0.023 175.552 175.510 0.032 0.000 1.090 243 N CA -0.171 52.915 53.050 0.059 0.000 0.911 243 N CB 2.027 40.530 38.487 0.028 0.000 1.546 243 N HN -0.080 nan 8.380 nan 0.000 0.500 244 E N 0.514 120.736 120.200 0.036 0.000 2.267 244 E HA -0.164 4.196 4.350 0.016 0.000 0.197 244 E C 1.413 177.943 176.600 -0.117 0.000 0.998 244 E CA 1.329 57.687 56.400 -0.070 0.000 0.830 244 E CB 0.284 29.976 29.700 -0.013 0.000 0.751 244 E HN 0.681 nan 8.360 nan 0.000 0.491 245 S N 0.428 116.090 115.700 -0.064 0.000 2.447 245 S HA -0.075 4.405 4.470 0.016 0.000 0.233 245 S C 1.597 176.145 174.600 -0.087 0.000 1.006 245 S CA 0.626 58.784 58.200 -0.070 0.000 0.957 245 S CB 0.078 63.252 63.200 -0.043 0.000 0.773 245 S HN 0.061 nan 8.310 nan 0.000 0.507 246 K N 0.941 121.291 120.400 -0.084 0.000 2.444 246 K HA 0.287 4.616 4.320 0.016 0.000 0.193 246 K C 1.725 178.251 176.600 -0.123 0.000 1.024 246 K CA -0.098 56.141 56.287 -0.080 0.000 1.077 246 K CB -0.386 32.091 32.500 -0.037 0.000 0.833 246 K HN 0.406 nan 8.250 nan 0.000 0.517 247 L N 1.713 122.818 121.223 -0.196 0.000 2.021 247 L HA -0.179 4.171 4.340 0.016 0.000 0.215 247 L C -0.741 176.010 176.870 -0.198 0.000 1.074 247 L CA 1.932 56.615 54.840 -0.261 0.000 0.760 247 L CB -1.307 40.524 42.059 -0.380 0.000 0.889 247 L HN 0.074 nan 8.230 nan 0.000 0.433 248 P HA -0.137 nan 4.420 nan 0.000 0.225 248 P C 1.769 178.924 177.300 -0.242 0.000 1.148 248 P CA 1.063 64.033 63.100 -0.216 0.000 0.779 248 P CB -0.035 31.549 31.700 -0.194 0.000 0.780 249 L N 0.220 121.327 121.223 -0.193 0.000 2.265 249 L HA -0.097 4.253 4.340 0.016 0.000 0.215 249 L C 2.836 179.541 176.870 -0.276 0.000 1.117 249 L CA 1.034 55.743 54.840 -0.218 0.000 0.782 249 L CB -0.839 41.147 42.059 -0.121 0.000 0.914 249 L HN 0.037 nan 8.230 nan 0.000 0.441 250 R N 0.589 120.996 120.500 -0.156 0.000 2.193 250 R HA -0.168 4.181 4.340 0.016 0.000 0.229 250 R C 1.668 177.768 176.300 -0.333 0.000 1.110 250 R CA 1.299 57.368 56.100 -0.051 0.000 0.988 250 R CB -0.256 30.135 30.300 0.152 0.000 0.871 250 R HN 0.364 nan 8.270 nan 0.000 0.458 251 K N 0.598 120.680 120.400 -0.530 0.000 2.287 251 K HA 0.060 4.389 4.320 0.016 0.000 0.199 251 K C 2.275 178.452 176.600 -0.704 0.000 1.061 251 K CA 0.848 56.608 56.287 -0.877 0.000 0.976 251 K CB 0.396 32.232 32.500 -1.106 0.000 0.898 251 K HN 0.245 nan 8.250 nan 0.000 0.492 252 S N 1.404 116.775 115.700 -0.548 0.000 2.387 252 S HA -0.069 4.410 4.470 0.016 0.000 0.226 252 S C 2.077 176.368 174.600 -0.516 0.000 1.026 252 S CA 0.652 58.578 58.200 -0.456 0.000 0.972 252 S CB -0.455 62.541 63.200 -0.339 0.000 0.814 252 S HN 0.131 nan 8.310 nan 0.000 0.477 253 I N 2.805 122.985 120.570 -0.650 0.000 2.113 253 I HA -0.068 4.111 4.170 0.016 0.000 0.238 253 I C -0.577 174.997 176.117 -0.904 0.000 1.070 253 I CA 1.164 61.999 61.300 -0.775 0.000 1.332 253 I CB -1.262 36.198 38.000 -0.900 0.000 1.044 253 I HN 0.277 nan 8.210 nan 0.000 0.402 254 P HA -0.119 nan 4.420 nan 0.000 0.217 254 P C 1.616 178.412 177.300 -0.839 0.000 1.150 254 P CA 1.630 63.949 63.100 -1.303 0.000 0.832 254 P CB -0.288 30.817 31.700 -0.992 0.000 0.787 255 T N 0.305 114.550 114.554 -0.515 0.000 2.746 255 T HA -0.125 4.234 4.350 0.016 0.000 0.267 255 T C 1.755 176.243 174.700 -0.353 0.000 1.039 255 T CA 1.533 63.431 62.100 -0.338 0.000 1.142 255 T CB -0.452 68.244 68.868 -0.286 0.000 0.866 255 T HN 0.256 nan 8.240 nan 0.000 0.444 256 K N 0.457 120.620 120.400 -0.394 0.000 2.097 256 K HA 0.093 4.422 4.320 0.016 0.000 0.205 256 K C 2.172 178.570 176.600 -0.337 0.000 1.050 256 K CA 0.908 57.006 56.287 -0.315 0.000 0.938 256 K CB -0.239 32.089 32.500 -0.287 0.000 0.718 256 K HN 0.321 nan 8.250 nan 0.000 0.442 257 I N 0.849 121.122 120.570 -0.495 0.000 2.179 257 I HA -0.310 3.870 4.170 0.016 0.000 0.242 257 I C 2.424 178.285 176.117 -0.426 0.000 1.088 257 I CA 1.366 62.321 61.300 -0.576 0.000 1.357 257 I CB -0.201 37.253 38.000 -0.909 0.000 1.051 257 I HN 0.187 nan 8.210 nan 0.000 0.409 258 M N -0.062 119.305 119.600 -0.388 0.000 2.117 258 M HA -0.227 4.262 4.480 0.016 0.000 0.262 258 M C 2.199 178.386 176.300 -0.188 0.000 1.065 258 M CA 1.845 56.998 55.300 -0.245 0.000 1.114 258 M CB -0.527 31.932 32.600 -0.234 0.000 1.361 258 M HN 0.202 nan 8.290 nan 0.000 0.408 259 E N 0.183 120.273 120.200 -0.183 0.000 2.110 259 E HA -0.174 4.186 4.350 0.016 0.000 0.193 259 E C 2.037 178.576 176.600 -0.101 0.000 0.988 259 E CA 1.717 58.037 56.400 -0.134 0.000 0.804 259 E CB -0.165 29.452 29.700 -0.137 0.000 0.745 259 E HN 0.542 nan 8.360 nan 0.000 0.458 260 S N 0.843 116.480 115.700 -0.105 0.000 2.447 260 S HA -0.102 4.377 4.470 0.016 0.000 0.233 260 S C 1.527 176.132 174.600 0.009 0.000 1.006 260 S CA 0.728 58.903 58.200 -0.042 0.000 0.957 260 S CB 0.039 63.223 63.200 -0.027 0.000 0.773 260 S HN 0.121 nan 8.310 nan 0.000 0.507 261 E N 0.762 120.957 120.200 -0.007 0.000 2.479 261 E HA 0.228 4.588 4.350 0.016 0.000 0.193 261 E C 1.325 177.921 176.600 -0.006 0.000 1.049 261 E CA 0.515 56.939 56.400 0.039 0.000 0.870 261 E CB 0.019 29.761 29.700 0.069 0.000 0.944 261 E HN 0.721 nan 8.360 nan 0.000 0.492 262 G N 1.852 110.632 108.800 -0.034 0.000 2.157 262 G HA2 -0.278 3.691 3.960 0.016 0.000 0.248 262 G HA3 -0.278 3.691 3.960 0.016 0.000 0.248 262 G C 0.346 175.214 174.900 -0.053 0.000 0.979 262 G CA 0.017 45.098 45.100 -0.031 0.000 0.650 262 G HN 0.289 nan 8.290 nan 0.000 0.529 263 I N 1.171 121.672 120.570 -0.116 0.000 2.256 263 I HA 0.649 4.828 4.170 0.016 0.000 0.294 263 I C 0.539 176.656 176.117 0.001 0.000 1.127 263 I CA -0.221 61.015 61.300 -0.107 0.000 1.247 263 I CB 0.290 38.083 38.000 -0.346 0.000 1.460 263 I HN 0.292 nan 8.210 nan 0.000 0.511 264 I N 0.000 120.560 120.570 -0.016 0.000 2.984 264 I HA 0.000 4.179 4.170 0.016 0.000 0.288 264 I CA 0.000 61.149 61.300 -0.251 0.000 1.566 264 I CB 0.000 37.890 38.000 -0.183 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494