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 1oyp_1_E DATA FIRST_RESID 1 DATA SEQUENCE MRHDGRQHDE LRPITFDLDF ISHPEGSVLI TAGNTKVICN ASVEDRVPPF DATA SEQUENCE LRGGGKGWIT AEYSMLXXXX XXXXXXXXXX XXXSGRTMEI QRLIGRALRA DATA SEQUENCE VVDLEKLGER TIWIDCDVIQ ADGGTRTASI TGAFLAMAIA IGKLIKAGTI DATA SEQUENCE KTNPITDFLA AISVGIDKEQ GILLDLNYEE DSSAEVDMNV IMTGSGRFVE DATA SEQUENCE LQGTGEEATF SREDLNGLLG LAEKGIQELI DKQKEVLGDS LPE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.339 176.300 0.064 0.000 1.140 1 M CA 0.000 55.325 55.300 0.043 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 R N 0.203 120.758 120.500 0.093 0.000 2.457 2 R HA 0.357 4.697 4.340 -0.000 0.000 0.284 2 R C 0.273 176.643 176.300 0.117 0.000 1.024 2 R CA -0.398 55.789 56.100 0.145 0.000 1.025 2 R CB 0.702 31.078 30.300 0.126 0.000 1.063 2 R HN 0.744 nan 8.270 nan 0.000 0.493 3 H N 0.738 119.814 119.070 0.011 0.000 2.352 3 H HA -0.156 4.400 4.556 -0.000 0.000 0.299 3 H C 1.205 176.539 175.328 0.009 0.000 1.097 3 H CA 1.894 57.947 56.048 0.010 0.000 1.311 3 H CB -0.033 29.733 29.762 0.007 0.000 1.377 3 H HN 0.706 nan 8.280 nan 0.000 0.504 4 D N -1.107 119.383 120.400 0.150 0.000 2.265 4 D HA -0.062 4.578 4.640 -0.000 0.000 0.208 4 D C 1.584 177.916 176.300 0.053 0.000 0.977 4 D CA 1.636 55.682 54.000 0.078 0.000 0.871 4 D CB -0.084 40.747 40.800 0.052 0.000 0.925 4 D HN 0.597 nan 8.370 nan 0.000 0.485 5 G N -0.400 108.433 108.800 0.055 0.000 2.179 5 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.220 5 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.220 5 G C 0.371 175.290 174.900 0.031 0.000 0.990 5 G CA 0.197 45.316 45.100 0.031 0.000 0.646 5 G HN 0.527 nan 8.290 nan 0.000 0.517 6 R N -0.088 120.437 120.500 0.042 0.000 2.719 6 R HA 0.777 5.117 4.340 -0.000 0.000 0.233 6 R C 0.221 176.560 176.300 0.064 0.000 1.257 6 R CA -0.892 55.231 56.100 0.040 0.000 1.109 6 R CB 0.658 30.976 30.300 0.029 0.000 1.447 6 R HN 0.298 nan 8.270 nan 0.000 0.537 7 Q N -0.394 119.444 119.800 0.063 0.000 2.316 7 Q HA 0.100 4.440 4.340 -0.000 0.000 0.215 7 Q C 0.745 176.845 176.000 0.166 0.000 1.020 7 Q CA -0.553 55.310 55.803 0.100 0.000 0.970 7 Q CB 0.510 29.281 28.738 0.055 0.000 1.187 7 Q HN 0.541 nan 8.270 nan 0.000 0.546 8 H N 0.856 119.927 119.070 0.002 0.000 2.321 8 H HA -0.121 4.434 4.556 -0.000 0.000 0.300 8 H C 0.573 175.898 175.328 -0.005 0.000 1.087 8 H CA 1.761 57.809 56.048 0.000 0.000 1.319 8 H CB 0.023 29.785 29.762 -0.001 0.000 1.379 8 H HN 0.618 nan 8.280 nan 0.000 0.501 9 D N 0.136 120.615 120.400 0.131 0.000 2.706 9 D HA 0.034 4.673 4.640 -0.000 0.000 0.236 9 D C -0.204 176.116 176.300 0.033 0.000 1.231 9 D CA -0.111 53.925 54.000 0.059 0.000 0.828 9 D CB -0.346 40.482 40.800 0.047 0.000 1.015 9 D HN 0.365 nan 8.370 nan 0.000 0.484 10 E N 0.399 120.619 120.200 0.033 0.000 2.199 10 E HA 0.407 4.757 4.350 -0.000 0.000 0.269 10 E C -0.468 176.134 176.600 0.005 0.000 0.899 10 E CA -0.775 55.635 56.400 0.017 0.000 0.772 10 E CB 1.733 31.446 29.700 0.023 0.000 1.155 10 E HN 0.155 nan 8.360 nan 0.000 0.408 11 L N 3.138 124.358 121.223 -0.005 0.000 2.421 11 L HA 0.445 4.784 4.340 -0.000 0.000 0.263 11 L C 0.748 177.607 176.870 -0.018 0.000 1.122 11 L CA -0.618 54.215 54.840 -0.013 0.000 0.804 11 L CB 0.824 42.872 42.059 -0.019 0.000 1.150 11 L HN 0.464 nan 8.230 nan 0.000 0.457 12 R N 1.205 121.691 120.500 -0.023 0.000 2.615 12 R HA 0.242 4.582 4.340 -0.000 0.000 0.270 12 R C -2.277 173.996 176.300 -0.046 0.000 1.081 12 R CA -1.628 54.456 56.100 -0.026 0.000 1.154 12 R CB -0.102 30.184 30.300 -0.023 0.000 1.063 12 R HN 0.310 nan 8.270 nan 0.000 0.519 13 P HA -0.036 nan 4.420 nan 0.000 0.260 13 P C -0.765 176.472 177.300 -0.106 0.000 1.185 13 P CA 0.782 63.842 63.100 -0.066 0.000 0.763 13 P CB 0.292 31.962 31.700 -0.050 0.000 0.776 14 I N 3.379 123.857 120.570 -0.153 0.000 2.404 14 I HA 0.425 4.595 4.170 -0.000 0.000 0.293 14 I C 0.415 176.307 176.117 -0.375 0.000 0.992 14 I CA -0.088 61.047 61.300 -0.275 0.000 1.149 14 I CB 1.955 39.770 38.000 -0.308 0.000 1.315 14 I HN 0.291 nan 8.210 nan 0.000 0.446 15 T N 1.975 116.256 114.554 -0.456 0.000 2.909 15 T HA 0.654 5.004 4.350 -0.000 0.000 0.299 15 T C -0.924 173.492 174.700 -0.473 0.000 1.073 15 T CA -0.657 61.211 62.100 -0.386 0.000 0.999 15 T CB 1.426 70.198 68.868 -0.161 0.000 1.098 15 T HN 0.093 nan 8.240 nan 0.000 0.477 16 F N 1.260 121.216 119.950 0.010 0.000 2.445 16 F HA 0.385 4.912 4.527 -0.000 0.000 0.348 16 F C -0.160 175.651 175.800 0.020 0.000 1.125 16 F CA -1.296 56.712 58.000 0.012 0.000 0.983 16 F CB 1.560 40.579 39.000 0.032 0.000 1.198 16 F HN 0.536 nan 8.300 nan 0.000 0.436 17 D N 5.322 125.833 120.400 0.185 0.000 2.456 17 D HA 0.249 4.889 4.640 -0.000 0.000 0.219 17 D C 0.203 176.604 176.300 0.168 0.000 1.126 17 D CA 0.018 54.109 54.000 0.152 0.000 0.890 17 D CB 1.034 41.912 40.800 0.131 0.000 1.025 17 D HN 0.367 nan 8.370 nan 0.000 0.511 18 L N 2.088 123.399 121.223 0.148 0.000 2.426 18 L HA 0.059 4.399 4.340 -0.000 0.000 0.271 18 L C 0.621 177.565 176.870 0.124 0.000 1.169 18 L CA -0.135 54.772 54.840 0.113 0.000 0.836 18 L CB 0.389 42.493 42.059 0.076 0.000 1.112 18 L HN 0.323 nan 8.230 nan 0.000 0.465 19 D N 1.510 121.977 120.400 0.111 0.000 2.705 19 D HA -0.260 4.380 4.640 -0.000 0.000 0.240 19 D C 0.592 176.983 176.300 0.151 0.000 1.137 19 D CA 0.621 54.681 54.000 0.101 0.000 0.677 19 D CB -0.972 39.863 40.800 0.059 0.000 1.049 19 D HN 0.491 nan 8.370 nan 0.000 0.427 20 F N 0.900 120.868 119.950 0.029 0.000 2.069 20 F HA -0.054 4.473 4.527 -0.000 0.000 0.298 20 F C 1.327 177.143 175.800 0.026 0.000 1.113 20 F CA 1.418 59.436 58.000 0.030 0.000 1.214 20 F CB 0.211 39.232 39.000 0.035 0.000 0.978 20 F HN 0.320 nan 8.300 nan 0.000 0.474 21 I N -3.037 117.554 120.570 0.034 0.000 2.689 21 I HA 0.364 4.534 4.170 -0.000 0.000 0.299 21 I C 0.884 177.012 176.117 0.020 0.000 1.059 21 I CA -0.590 60.675 61.300 -0.058 0.000 1.055 21 I CB 2.033 40.019 38.000 -0.023 0.000 1.243 21 I HN -0.220 nan 8.210 nan 0.000 0.425 22 S N 1.574 117.279 115.700 0.008 0.000 2.383 22 S HA -0.181 4.289 4.470 -0.000 0.000 0.227 22 S C 1.623 176.263 174.600 0.067 0.000 1.026 22 S CA 1.460 59.678 58.200 0.031 0.000 0.981 22 S CB -0.646 62.565 63.200 0.019 0.000 0.818 22 S HN 0.890 nan 8.310 nan 0.000 0.472 23 H N 2.894 121.955 119.070 -0.014 0.000 2.265 23 H HA 0.023 4.579 4.556 -0.000 0.000 0.295 23 H C -1.706 173.623 175.328 0.001 0.000 1.084 23 H CA 1.211 57.253 56.048 -0.009 0.000 1.261 23 H CB -1.499 28.256 29.762 -0.013 0.000 1.360 23 H HN 0.275 nan 8.280 nan 0.000 0.487 24 P HA -0.005 nan 4.420 nan 0.000 0.267 24 P C 0.405 177.664 177.300 -0.069 0.000 1.200 24 P CA 0.311 63.370 63.100 -0.068 0.000 0.772 24 P CB 0.701 32.418 31.700 0.029 0.000 0.855 25 E N 0.538 120.693 120.200 -0.075 0.000 2.153 25 E HA 0.011 4.361 4.350 -0.000 0.000 0.194 25 E C 0.957 177.532 176.600 -0.041 0.000 0.988 25 E CA 1.298 57.662 56.400 -0.059 0.000 0.811 25 E CB -0.308 29.360 29.700 -0.053 0.000 0.746 25 E HN 0.601 nan 8.360 nan 0.000 0.466 26 G N -0.744 108.038 108.800 -0.029 0.000 2.744 26 G HA2 0.447 4.407 3.960 -0.000 0.000 0.286 26 G HA3 0.447 4.407 3.960 -0.000 0.000 0.286 26 G C -1.354 173.551 174.900 0.009 0.000 1.497 26 G CA -0.440 44.644 45.100 -0.026 0.000 1.070 26 G HN -0.004 nan 8.290 nan 0.000 0.539 27 S N 1.220 116.942 115.700 0.037 0.000 2.561 27 S HA 0.756 5.226 4.470 -0.000 0.000 0.303 27 S C -0.772 173.891 174.600 0.104 0.000 1.110 27 S CA -0.472 57.783 58.200 0.091 0.000 1.034 27 S CB 1.475 64.757 63.200 0.138 0.000 1.010 27 S HN 0.695 nan 8.310 nan 0.000 0.482 28 V N 5.242 125.208 119.914 0.086 0.000 2.686 28 V HA 0.549 4.669 4.120 -0.000 0.000 0.306 28 V C -0.978 175.118 176.094 0.003 0.000 1.065 28 V CA -0.815 61.526 62.300 0.068 0.000 0.894 28 V CB 1.758 33.602 31.823 0.035 0.000 1.004 28 V HN 0.815 nan 8.190 nan 0.000 0.424 29 L N 6.255 127.438 121.223 -0.067 0.000 2.283 29 L HA 0.614 4.954 4.340 -0.000 0.000 0.281 29 L C -0.472 176.354 176.870 -0.072 0.000 1.033 29 L CA 0.193 54.863 54.840 -0.284 0.000 0.848 29 L CB 0.748 42.343 42.059 -0.773 0.000 1.226 29 L HN 0.690 nan 8.230 nan 0.000 0.429 30 I N 4.085 124.660 120.570 0.010 0.000 2.428 30 I HA 0.409 4.579 4.170 -0.000 0.000 0.289 30 I C -0.651 175.443 176.117 -0.038 0.000 1.019 30 I CA 0.145 61.500 61.300 0.091 0.000 1.351 30 I CB 1.040 39.173 38.000 0.222 0.000 1.412 30 I HN 0.627 nan 8.210 nan 0.000 0.513 31 T N 7.014 121.505 114.554 -0.105 0.000 2.841 31 T HA 0.664 5.014 4.350 -0.000 0.000 0.285 31 T C -0.705 173.920 174.700 -0.125 0.000 0.991 31 T CA -0.515 61.522 62.100 -0.106 0.000 0.966 31 T CB 1.481 70.286 68.868 -0.106 0.000 0.962 31 T HN 0.672 nan 8.240 nan 0.000 0.438 32 A N 2.493 125.267 122.820 -0.075 0.000 2.545 32 A HA 0.799 5.119 4.320 -0.000 0.000 0.300 32 A C 0.910 178.470 177.584 -0.040 0.000 1.252 32 A CA 0.087 52.085 52.037 -0.065 0.000 0.753 32 A CB -0.049 18.929 19.000 -0.037 0.000 1.144 32 A HN 1.417 nan 8.150 nan 0.000 0.457 33 G N 2.418 111.192 108.800 -0.043 0.000 2.557 33 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.292 33 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.292 33 G C 0.694 175.581 174.900 -0.022 0.000 1.162 33 G CA 0.573 45.658 45.100 -0.025 0.000 0.964 33 G HN 0.718 nan 8.290 nan 0.000 0.541 34 N N 1.349 120.042 118.700 -0.011 0.000 2.236 34 N HA 0.158 4.898 4.740 -0.000 0.000 0.196 34 N C 0.469 175.969 175.510 -0.017 0.000 1.114 34 N CA 0.895 53.937 53.050 -0.013 0.000 0.859 34 N CB 0.363 38.847 38.487 -0.006 0.000 0.982 34 N HN 0.506 nan 8.380 nan 0.000 0.493 35 T N 1.480 116.027 114.554 -0.012 0.000 2.814 35 T HA 0.241 4.591 4.350 -0.000 0.000 0.297 35 T C 0.199 174.882 174.700 -0.027 0.000 0.956 35 T CA 0.258 62.352 62.100 -0.010 0.000 1.123 35 T CB 0.906 69.780 68.868 0.010 0.000 0.902 35 T HN -0.078 nan 8.240 nan 0.000 0.528 36 K N 2.492 122.871 120.400 -0.035 0.000 2.545 36 K HA 0.600 4.920 4.320 -0.000 0.000 0.252 36 K C -1.418 175.142 176.600 -0.065 0.000 0.948 36 K CA -0.591 55.658 56.287 -0.063 0.000 0.827 36 K CB 1.910 34.364 32.500 -0.077 0.000 1.128 36 K HN 0.305 nan 8.250 nan 0.000 0.429 37 V N 4.878 124.753 119.914 -0.065 0.000 2.531 37 V HA 0.432 4.552 4.120 -0.000 0.000 0.301 37 V C -0.352 175.691 176.094 -0.084 0.000 1.034 37 V CA -0.860 61.409 62.300 -0.052 0.000 0.865 37 V CB 1.652 33.484 31.823 0.014 0.000 0.995 37 V HN 0.666 nan 8.190 nan 0.000 0.424 38 I N 3.896 124.409 120.570 -0.095 0.000 2.352 38 I HA 0.327 4.497 4.170 -0.000 0.000 0.290 38 I C -0.327 175.788 176.117 -0.004 0.000 1.036 38 I CA 0.042 61.285 61.300 -0.095 0.000 1.336 38 I CB 0.796 38.776 38.000 -0.033 0.000 1.407 38 I HN 0.532 nan 8.210 nan 0.000 0.497 39 C N 5.526 124.836 119.300 0.016 0.000 2.301 39 C HA 0.415 4.875 4.460 -0.000 0.000 0.323 39 C C 0.088 175.112 174.990 0.056 0.000 1.265 39 C CA -0.905 58.141 59.018 0.046 0.000 1.503 39 C CB -0.486 27.283 27.740 0.049 0.000 2.195 39 C HN 0.752 nan 8.230 nan 0.000 0.477 40 N N 0.956 119.696 118.700 0.067 0.000 2.319 40 N HA 0.765 5.505 4.740 -0.000 0.000 0.305 40 N C -0.814 174.731 175.510 0.059 0.000 1.103 40 N CA -0.341 52.751 53.050 0.069 0.000 0.815 40 N CB 1.623 40.164 38.487 0.089 0.000 1.288 40 N HN 0.803 nan 8.380 nan 0.000 0.493 41 A N 0.986 123.828 122.820 0.037 0.000 2.359 41 A HA 0.711 5.031 4.320 -0.000 0.000 0.303 41 A C -1.009 176.596 177.584 0.035 0.000 1.066 41 A CA -0.550 51.507 52.037 0.033 0.000 0.730 41 A CB 1.076 20.063 19.000 -0.022 0.000 1.211 41 A HN 0.488 nan 8.150 nan 0.000 0.439 42 S N 0.458 116.211 115.700 0.088 0.000 2.526 42 S HA 0.688 5.157 4.470 -0.000 0.000 0.293 42 S C -0.246 174.435 174.600 0.135 0.000 1.092 42 S CA -0.587 57.661 58.200 0.080 0.000 0.980 42 S CB 1.740 64.985 63.200 0.076 0.000 1.048 42 S HN 1.426 nan 8.310 nan 0.000 0.483 43 V N 0.341 120.303 119.914 0.081 0.000 2.472 43 V HA 0.724 4.844 4.120 -0.000 0.000 0.290 43 V C -0.292 175.878 176.094 0.126 0.000 1.037 43 V CA -0.550 61.804 62.300 0.089 0.000 0.908 43 V CB 1.439 33.279 31.823 0.027 0.000 0.985 43 V HN 0.951 nan 8.190 nan 0.000 0.454 44 E N 1.967 122.271 120.200 0.174 0.000 2.246 44 E HA 0.337 4.687 4.350 -0.000 0.000 0.266 44 E C -1.418 175.257 176.600 0.125 0.000 0.880 44 E CA -0.732 55.775 56.400 0.179 0.000 0.762 44 E CB 1.715 31.614 29.700 0.332 0.000 1.180 44 E HN 0.825 nan 8.360 nan 0.000 0.416 45 D N 4.143 124.594 120.400 0.085 0.000 2.545 45 D HA 0.188 4.828 4.640 -0.000 0.000 0.227 45 D C -0.242 176.102 176.300 0.072 0.000 1.150 45 D CA 0.350 54.388 54.000 0.063 0.000 1.046 45 D CB 0.043 40.869 40.800 0.043 0.000 1.098 45 D HN 0.230 nan 8.370 nan 0.000 0.502 46 R N -0.172 120.380 120.500 0.087 0.000 2.774 46 R HA 0.621 4.961 4.340 -0.000 0.000 0.279 46 R C -2.229 174.119 176.300 0.080 0.000 1.022 46 R CA -0.706 55.446 56.100 0.087 0.000 0.855 46 R CB 1.148 31.520 30.300 0.120 0.000 1.279 46 R HN -0.022 nan 8.270 nan 0.000 0.485 47 V N 2.970 122.918 119.914 0.056 0.000 2.969 47 V HA 0.561 4.681 4.120 -0.000 0.000 0.304 47 V C -2.205 173.880 176.094 -0.015 0.000 1.192 47 V CA -1.422 60.885 62.300 0.011 0.000 0.962 47 V CB 2.331 34.152 31.823 -0.003 0.000 1.045 47 V HN 0.851 nan 8.190 nan 0.000 0.428 48 P HA 0.166 nan 4.420 nan 0.000 0.272 48 P C -2.367 174.931 177.300 -0.004 0.000 1.248 48 P CA -0.891 62.162 63.100 -0.078 0.000 0.799 48 P CB 0.146 31.668 31.700 -0.296 0.000 0.997 49 P HA -0.158 nan 4.420 nan 0.000 0.216 49 P C 1.458 178.806 177.300 0.079 0.000 1.150 49 P CA 1.359 64.506 63.100 0.079 0.000 0.843 49 P CB -0.448 31.301 31.700 0.082 0.000 0.787 50 F N -1.513 118.305 119.950 -0.221 0.000 2.063 50 F HA -0.238 4.289 4.527 0.000 0.000 0.297 50 F C 1.855 177.525 175.800 -0.216 0.000 1.099 50 F CA 1.502 59.338 58.000 -0.273 0.000 1.220 50 F CB -1.475 37.220 39.000 -0.508 0.000 0.972 50 F HN -0.138 nan 8.300 nan 0.000 0.487 51 L N -2.690 118.531 121.223 -0.004 0.000 2.650 51 L HA 0.378 4.718 4.340 -0.000 0.000 0.207 51 L C 0.467 177.328 176.870 -0.015 0.000 1.508 51 L CA -0.599 54.225 54.840 -0.026 0.000 2.903 51 L CB -0.572 41.463 42.059 -0.039 0.000 2.706 51 L HN -0.148 nan 8.230 nan 0.000 0.946 52 R N 0.021 120.515 120.500 -0.011 0.000 2.233 52 R HA -0.054 4.286 4.340 -0.000 0.000 0.355 52 R C 0.331 176.632 176.300 0.002 0.000 1.099 52 R CA 0.461 56.561 56.100 0.001 0.000 0.867 52 R CB -1.462 28.841 30.300 0.004 0.000 2.603 52 R HN 1.043 nan 8.270 nan 0.000 0.487 53 G N 0.323 109.126 108.800 0.006 0.000 2.201 53 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.212 53 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.212 53 G C 0.735 175.639 174.900 0.006 0.000 0.994 53 G CA 0.234 45.337 45.100 0.005 0.000 0.644 53 G HN 0.944 nan 8.290 nan 0.000 0.508 54 G N -0.250 108.555 108.800 0.008 0.000 2.494 54 G HA2 0.460 4.420 3.960 -0.000 0.000 0.216 54 G HA3 0.460 4.420 3.960 -0.000 0.000 0.216 54 G C 1.859 176.771 174.900 0.018 0.000 1.140 54 G CA 2.080 47.187 45.100 0.012 0.000 0.801 54 G HN 2.006 nan 8.290 nan 0.000 0.536 55 G N -0.022 108.790 108.800 0.021 0.000 2.258 55 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.233 55 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.233 55 G C 0.539 175.457 174.900 0.031 0.000 1.006 55 G CA 0.582 45.696 45.100 0.023 0.000 0.620 55 G HN 0.956 nan 8.290 nan 0.000 0.511 56 K N 1.000 121.426 120.400 0.042 0.000 2.156 56 K HA 0.683 5.003 4.320 -0.000 0.000 0.271 56 K C 0.917 177.567 176.600 0.084 0.000 0.995 56 K CA -0.321 56.002 56.287 0.060 0.000 0.890 56 K CB 1.900 34.444 32.500 0.073 0.000 1.073 56 K HN 0.441 nan 8.250 nan 0.000 0.454 57 G N 2.052 110.901 108.800 0.081 0.000 2.529 57 G HA2 0.078 4.038 3.960 -0.000 0.000 0.277 57 G HA3 0.078 4.038 3.960 -0.000 0.000 0.277 57 G C -1.335 173.698 174.900 0.222 0.000 1.383 57 G CA -0.834 44.328 45.100 0.102 0.000 1.050 57 G HN 0.768 nan 8.290 nan 0.000 0.526 58 W N -1.435 119.792 121.300 -0.121 0.000 3.075 58 W HA 0.610 5.270 4.660 -0.000 0.000 0.334 58 W C -1.976 174.409 176.519 -0.222 0.000 1.243 58 W CA -0.782 56.458 57.345 -0.176 0.000 1.170 58 W CB 1.588 30.911 29.460 -0.229 0.000 1.452 58 W HN 0.309 nan 8.180 nan 0.000 0.572 59 I N 3.235 123.203 120.570 -1.003 0.000 2.534 59 I HA 0.212 4.382 4.170 -0.000 0.000 0.286 59 I C -0.306 175.266 176.117 -0.908 0.000 1.094 59 I CA -0.266 60.583 61.300 -0.752 0.000 1.055 59 I CB 2.328 40.013 38.000 -0.524 0.000 1.225 59 I HN 0.142 nan 8.210 nan 0.000 0.435 60 T N 4.676 118.851 114.554 -0.630 0.000 2.893 60 T HA 0.897 5.246 4.350 -0.000 0.000 0.291 60 T C -0.890 173.681 174.700 -0.215 0.000 1.028 60 T CA -0.360 61.481 62.100 -0.432 0.000 0.995 60 T CB 1.581 70.180 68.868 -0.447 0.000 1.051 60 T HN 0.651 nan 8.240 nan 0.000 0.470 61 A N 3.201 125.979 122.820 -0.069 0.000 2.386 61 A HA 0.874 5.194 4.320 -0.000 0.000 0.308 61 A C -0.842 176.829 177.584 0.144 0.000 1.128 61 A CA -0.721 51.349 52.037 0.054 0.000 0.789 61 A CB 1.393 20.409 19.000 0.025 0.000 1.325 61 A HN 0.830 nan 8.150 nan 0.000 0.437 62 E N -0.560 119.751 120.200 0.185 0.000 2.272 62 E HA 0.492 4.842 4.350 -0.000 0.000 0.269 62 E C -2.148 174.586 176.600 0.223 0.000 0.877 62 E CA -0.345 56.174 56.400 0.198 0.000 0.755 62 E CB 2.462 32.277 29.700 0.192 0.000 1.192 62 E HN 0.579 nan 8.360 nan 0.000 0.422 63 Y N 1.433 121.770 120.300 0.062 0.000 2.477 63 Y HA 0.519 5.069 4.550 -0.000 0.000 0.347 63 Y C -1.144 174.781 175.900 0.042 0.000 0.981 63 Y CA -0.426 57.702 58.100 0.047 0.000 1.033 63 Y CB 1.736 40.220 38.460 0.040 0.000 1.245 63 Y HN 0.540 nan 8.280 nan 0.000 0.455 64 S N 6.422 121.838 115.700 -0.474 0.000 2.537 64 S HA 0.733 5.203 4.470 -0.000 0.000 0.270 64 S C -1.372 172.938 174.600 -0.483 0.000 1.142 64 S CA -0.934 57.079 58.200 -0.312 0.000 0.870 64 S CB 1.911 65.030 63.200 -0.136 0.000 1.112 64 S HN 0.982 nan 8.310 nan 0.000 0.466 65 M N 2.352 121.805 119.600 -0.244 0.000 2.691 65 M HA 0.614 5.094 4.480 -0.000 0.000 0.293 65 M C -1.304 174.944 176.300 -0.086 0.000 1.259 65 M CA -1.063 54.130 55.300 -0.177 0.000 0.827 65 M CB 1.461 34.015 32.600 -0.076 0.000 1.753 65 M HN 0.840 nan 8.290 nan 0.000 0.465 85 G N 3.496 112.326 108.800 0.051 0.000 2.414 85 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.215 85 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.215 85 G C 1.502 176.424 174.900 0.038 0.000 1.188 85 G CA 0.819 45.944 45.100 0.041 0.000 0.783 85 G HN 0.746 nan 8.290 nan 0.000 0.537 86 R N -0.500 120.024 120.500 0.040 0.000 2.240 86 R HA 0.167 4.507 4.340 -0.000 0.000 0.203 86 R C 2.137 178.446 176.300 0.016 0.000 1.011 86 R CA 1.295 57.408 56.100 0.022 0.000 1.007 86 R CB -0.777 29.538 30.300 0.023 0.000 0.911 86 R HN 0.128 nan 8.270 nan 0.000 0.468 87 T N 1.614 116.210 114.554 0.069 0.000 2.746 87 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 87 T C 1.656 176.400 174.700 0.072 0.000 1.039 87 T CA 1.699 63.873 62.100 0.122 0.000 1.142 87 T CB -0.133 68.837 68.868 0.170 0.000 0.866 87 T HN 0.164 nan 8.240 nan 0.000 0.444 88 M N 1.009 120.645 119.600 0.060 0.000 2.117 88 M HA -0.050 4.429 4.480 -0.000 0.000 0.262 88 M C 2.215 178.528 176.300 0.022 0.000 1.065 88 M CA 1.534 56.866 55.300 0.052 0.000 1.114 88 M CB -0.159 32.473 32.600 0.054 0.000 1.361 88 M HN 0.246 nan 8.290 nan 0.000 0.408 89 E N 0.385 120.587 120.200 0.003 0.000 2.012 89 E HA -0.241 4.109 4.350 -0.000 0.000 0.197 89 E C 1.930 178.495 176.600 -0.059 0.000 1.007 89 E CA 2.195 58.584 56.400 -0.018 0.000 0.816 89 E CB -0.402 29.285 29.700 -0.021 0.000 0.762 89 E HN 0.591 nan 8.360 nan 0.000 0.451 90 I N 0.845 121.340 120.570 -0.125 0.000 2.185 90 I HA -0.362 3.808 4.170 -0.000 0.000 0.246 90 I C 2.917 178.929 176.117 -0.176 0.000 1.088 90 I CA 1.685 62.840 61.300 -0.242 0.000 1.347 90 I CB -0.461 37.196 38.000 -0.571 0.000 1.041 90 I HN 0.349 nan 8.210 nan 0.000 0.415 91 Q N 0.656 120.401 119.800 -0.092 0.000 2.112 91 Q HA -0.233 4.107 4.340 -0.000 0.000 0.206 91 Q C 2.356 178.348 176.000 -0.013 0.000 0.987 91 Q CA 1.784 57.587 55.803 -0.001 0.000 0.858 91 Q CB 0.028 28.805 28.738 0.066 0.000 0.905 91 Q HN 0.437 nan 8.270 nan 0.000 0.420 92 R N -0.262 120.230 120.500 -0.014 0.000 2.115 92 R HA -0.032 4.308 4.340 -0.000 0.000 0.226 92 R C 2.353 178.630 176.300 -0.038 0.000 1.100 92 R CA 0.683 56.776 56.100 -0.012 0.000 0.980 92 R CB -0.269 30.039 30.300 0.014 0.000 0.875 92 R HN 0.323 nan 8.270 nan 0.000 0.445 93 L N 1.003 122.197 121.223 -0.049 0.000 2.012 93 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 93 L C 2.164 178.999 176.870 -0.059 0.000 1.073 93 L CA 1.643 56.450 54.840 -0.054 0.000 0.748 93 L CB -0.169 41.847 42.059 -0.072 0.000 0.891 93 L HN 0.201 nan 8.230 nan 0.000 0.431 94 I N -0.628 119.904 120.570 -0.063 0.000 2.179 94 I HA -0.211 3.959 4.170 -0.000 0.000 0.242 94 I C 2.557 178.628 176.117 -0.077 0.000 1.088 94 I CA 1.354 62.625 61.300 -0.048 0.000 1.357 94 I CB -0.818 37.172 38.000 -0.016 0.000 1.051 94 I HN 0.306 nan 8.210 nan 0.000 0.409 95 G N 0.218 108.954 108.800 -0.108 0.000 2.408 95 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.217 95 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.217 95 G C 1.830 176.595 174.900 -0.224 0.000 1.150 95 G CA 0.305 45.283 45.100 -0.203 0.000 0.776 95 G HN 0.229 nan 8.290 nan 0.000 0.542 96 R N 0.197 120.611 120.500 -0.143 0.000 2.073 96 R HA 0.018 4.358 4.340 -0.000 0.000 0.234 96 R C 3.001 179.243 176.300 -0.096 0.000 1.134 96 R CA 1.277 57.309 56.100 -0.113 0.000 0.952 96 R CB -0.292 29.975 30.300 -0.055 0.000 0.850 96 R HN 0.321 nan 8.270 nan 0.000 0.433 97 A N 0.852 123.628 122.820 -0.073 0.000 1.902 97 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 97 A C 2.154 179.703 177.584 -0.059 0.000 1.181 97 A CA 1.169 53.173 52.037 -0.054 0.000 0.623 97 A CB -0.544 18.432 19.000 -0.039 0.000 0.818 97 A HN 0.263 nan 8.150 nan 0.000 0.443 98 L N -1.122 120.059 121.223 -0.070 0.000 2.046 98 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 98 L C 2.751 179.565 176.870 -0.093 0.000 1.077 98 L CA 1.356 56.166 54.840 -0.051 0.000 0.747 98 L CB -0.436 41.578 42.059 -0.076 0.000 0.896 98 L HN 0.330 nan 8.230 nan 0.000 0.432 99 R N -0.127 120.271 120.500 -0.170 0.000 2.237 99 R HA -0.072 4.268 4.340 -0.000 0.000 0.219 99 R C 2.251 178.491 176.300 -0.101 0.000 1.080 99 R CA 0.880 56.867 56.100 -0.187 0.000 0.995 99 R CB -0.318 29.798 30.300 -0.307 0.000 0.875 99 R HN 0.339 nan 8.270 nan 0.000 0.462 100 A N 0.818 123.593 122.820 -0.074 0.000 2.066 100 A HA -0.064 4.256 4.320 -0.000 0.000 0.218 100 A C 1.866 179.430 177.584 -0.032 0.000 1.157 100 A CA 1.236 53.247 52.037 -0.043 0.000 0.670 100 A CB 0.099 19.077 19.000 -0.036 0.000 0.804 100 A HN 0.222 nan 8.150 nan 0.000 0.453 101 V N -3.563 116.334 119.914 -0.029 0.000 3.276 101 V HA 0.426 4.546 4.120 -0.000 0.000 0.319 101 V C -0.192 175.904 176.094 0.003 0.000 1.427 101 V CA -0.396 61.897 62.300 -0.012 0.000 1.102 101 V CB -0.077 31.736 31.823 -0.017 0.000 1.020 101 V HN 0.008 nan 8.190 nan 0.000 0.456 102 V N 1.204 121.105 119.914 -0.022 0.000 2.483 102 V HA 0.458 4.578 4.120 -0.000 0.000 0.297 102 V C -0.743 175.333 176.094 -0.031 0.000 1.027 102 V CA -0.324 61.957 62.300 -0.032 0.000 0.855 102 V CB 1.789 33.575 31.823 -0.062 0.000 0.995 102 V HN 0.353 nan 8.190 nan 0.000 0.424 103 D N 4.569 124.957 120.400 -0.019 0.000 2.383 103 D HA 0.169 4.809 4.640 -0.000 0.000 0.245 103 D C 1.271 177.567 176.300 -0.005 0.000 1.263 103 D CA 0.036 54.031 54.000 -0.007 0.000 0.936 103 D CB 0.879 41.677 40.800 -0.003 0.000 1.053 103 D HN 0.499 nan 8.370 nan 0.000 0.507 104 L N 2.674 123.899 121.223 0.003 0.000 2.129 104 L HA -0.202 4.138 4.340 -0.000 0.000 0.212 104 L C 2.038 178.925 176.870 0.028 0.000 1.087 104 L CA 1.120 55.972 54.840 0.020 0.000 0.757 104 L CB -0.325 41.773 42.059 0.065 0.000 0.896 104 L HN 0.418 nan 8.230 nan 0.000 0.434 105 E N 0.336 120.552 120.200 0.027 0.000 2.152 105 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 105 E C 2.063 178.670 176.600 0.013 0.000 0.983 105 E CA 0.744 57.158 56.400 0.024 0.000 0.818 105 E CB 0.015 29.729 29.700 0.023 0.000 0.758 105 E HN 0.485 nan 8.360 nan 0.000 0.467 106 K N 0.574 120.977 120.400 0.006 0.000 2.296 106 K HA -0.059 4.261 4.320 -0.000 0.000 0.200 106 K C 2.036 178.632 176.600 -0.006 0.000 1.048 106 K CA 0.263 56.549 56.287 -0.001 0.000 0.966 106 K CB 0.054 32.551 32.500 -0.005 0.000 0.754 106 K HN 0.025 nan 8.250 nan 0.000 0.466 107 L N 0.256 121.475 121.223 -0.007 0.000 2.313 107 L HA 0.079 4.418 4.340 -0.000 0.000 0.214 107 L C 0.574 177.443 176.870 -0.002 0.000 1.119 107 L CA 1.329 56.161 54.840 -0.013 0.000 0.809 107 L CB -0.278 41.768 42.059 -0.021 0.000 0.933 107 L HN 0.266 nan 8.230 nan 0.000 0.449 108 G N 0.122 108.927 108.800 0.008 0.000 2.781 108 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.683 108 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.683 108 G C -0.357 174.557 174.900 0.024 0.000 1.390 108 G CA -0.098 45.010 45.100 0.014 0.000 0.850 108 G HN 0.402 nan 8.290 nan 0.000 0.557 109 E N 0.647 120.863 120.200 0.026 0.000 1.833 109 E HA 0.393 4.743 4.350 -0.000 0.000 0.258 109 E C 0.977 177.599 176.600 0.037 0.000 1.257 109 E CA 0.450 56.870 56.400 0.033 0.000 1.003 109 E CB -0.095 29.622 29.700 0.028 0.000 1.068 109 E HN 0.545 nan 8.360 nan 0.000 0.422 110 R N 1.473 121.998 120.500 0.042 0.000 2.846 110 R HA 0.542 4.882 4.340 -0.000 0.000 0.263 110 R C -1.046 175.280 176.300 0.042 0.000 1.080 110 R CA -0.978 55.147 56.100 0.042 0.000 0.961 110 R CB 2.137 32.453 30.300 0.025 0.000 1.231 110 R HN 0.100 nan 8.270 nan 0.000 0.465 111 T N 1.449 116.019 114.554 0.026 0.000 3.050 111 T HA 0.406 4.755 4.350 -0.000 0.000 0.310 111 T C -0.417 174.206 174.700 -0.128 0.000 0.978 111 T CA -0.543 61.512 62.100 -0.075 0.000 1.013 111 T CB 0.592 69.393 68.868 -0.112 0.000 1.000 111 T HN 0.301 nan 8.240 nan 0.000 0.447 112 I N 3.180 123.640 120.570 -0.183 0.000 2.294 112 I HA 0.241 4.411 4.170 -0.000 0.000 0.295 112 I C -0.378 175.638 176.117 -0.168 0.000 1.098 112 I CA -0.499 60.732 61.300 -0.116 0.000 1.277 112 I CB 0.371 38.298 38.000 -0.121 0.000 1.434 112 I HN 0.556 nan 8.210 nan 0.000 0.498 113 W N 7.253 128.542 121.300 -0.019 0.000 2.356 113 W HA 0.311 4.970 4.660 -0.000 0.000 0.311 113 W C -0.035 176.474 176.519 -0.016 0.000 1.328 113 W CA -0.353 56.987 57.345 -0.008 0.000 1.251 113 W CB 0.464 29.930 29.460 0.011 0.000 1.280 113 W HN 0.216 nan 8.180 nan 0.000 0.524 114 I N 4.522 125.197 120.570 0.174 0.000 2.354 114 I HA 0.176 4.346 4.170 -0.000 0.000 0.292 114 I C -0.359 175.852 176.117 0.157 0.000 0.989 114 I CA -0.671 60.697 61.300 0.114 0.000 1.188 114 I CB 1.272 39.294 38.000 0.037 0.000 1.342 114 I HN 0.338 nan 8.210 nan 0.000 0.457 115 D N 5.986 126.464 120.400 0.130 0.000 2.471 115 D HA 0.276 4.916 4.640 -0.000 0.000 0.245 115 D C -1.064 175.290 176.300 0.090 0.000 1.116 115 D CA -0.038 54.032 54.000 0.117 0.000 0.853 115 D CB 2.120 42.980 40.800 0.101 0.000 1.123 115 D HN 0.389 nan 8.370 nan 0.000 0.540 116 C N 2.212 121.568 119.300 0.094 0.000 2.293 116 C HA 0.325 4.785 4.460 -0.000 0.000 0.323 116 C C 0.030 174.984 174.990 -0.061 0.000 1.240 116 C CA -0.760 58.299 59.018 0.068 0.000 1.497 116 C CB 0.405 28.263 27.740 0.196 0.000 2.171 116 C HN 0.497 nan 8.230 nan 0.000 0.465 117 D N 2.521 122.878 120.400 -0.071 0.000 2.440 117 D HA 0.396 5.036 4.640 -0.000 0.000 0.239 117 D C -0.502 175.717 176.300 -0.135 0.000 1.084 117 D CA -0.205 53.719 54.000 -0.127 0.000 0.843 117 D CB 1.341 42.111 40.800 -0.050 0.000 1.097 117 D HN 0.283 nan 8.370 nan 0.000 0.531 118 V N 6.424 126.209 119.914 -0.216 0.000 2.405 118 V HA 0.122 4.242 4.120 -0.000 0.000 0.264 118 V C 1.628 177.663 176.094 -0.098 0.000 1.048 118 V CA -0.162 62.052 62.300 -0.144 0.000 0.966 118 V CB 0.517 32.243 31.823 -0.162 0.000 1.015 118 V HN 0.629 nan 8.190 nan 0.000 0.477 119 I N 1.663 122.192 120.570 -0.068 0.000 3.860 119 I HA 0.373 4.543 4.170 -0.000 0.000 0.319 119 I C 0.661 176.752 176.117 -0.042 0.000 1.279 119 I CA 0.414 61.686 61.300 -0.046 0.000 1.220 119 I CB 0.303 38.287 38.000 -0.026 0.000 1.027 119 I HN 0.650 nan 8.210 nan 0.000 0.428 120 Q N 1.942 121.714 119.800 -0.046 0.000 2.487 120 Q HA 0.621 4.961 4.340 -0.000 0.000 0.234 120 Q C -1.648 174.330 176.000 -0.037 0.000 0.828 120 Q CA -0.394 55.383 55.803 -0.042 0.000 0.907 120 Q CB 1.850 30.567 28.738 -0.036 0.000 1.462 120 Q HN 0.400 nan 8.270 nan 0.000 0.442 121 A N 2.980 125.772 122.820 -0.045 0.000 2.274 121 A HA 0.568 4.888 4.320 -0.000 0.000 0.309 121 A C -0.457 177.105 177.584 -0.036 0.000 1.226 121 A CA -0.213 51.807 52.037 -0.027 0.000 0.853 121 A CB 0.827 19.811 19.000 -0.028 0.000 1.146 121 A HN 0.728 nan 8.150 nan 0.000 0.518 122 D N 1.439 121.854 120.400 0.024 0.000 3.216 122 D HA 0.421 5.060 4.640 -0.000 0.000 0.348 122 D C 0.153 176.524 176.300 0.118 0.000 1.407 122 D CA 1.087 55.126 54.000 0.064 0.000 0.744 122 D CB -0.057 40.762 40.800 0.030 0.000 1.264 122 D HN 1.458 nan 8.370 nan 0.000 0.543 123 G N -0.531 108.365 108.800 0.159 0.000 2.777 123 G HA2 0.393 4.353 3.960 -0.000 0.000 0.686 123 G HA3 0.393 4.353 3.960 -0.000 0.000 0.686 123 G C 0.779 175.723 174.900 0.072 0.000 1.177 123 G CA -0.060 45.114 45.100 0.122 0.000 0.775 123 G HN 1.192 nan 8.290 nan 0.000 0.613 124 G N 0.439 109.275 108.800 0.059 0.000 2.273 124 G HA2 0.039 3.999 3.960 -0.000 0.000 0.280 124 G HA3 0.039 3.999 3.960 -0.000 0.000 0.280 124 G C 1.507 176.446 174.900 0.066 0.000 1.047 124 G CA 1.700 46.827 45.100 0.046 0.000 0.869 124 G HN 2.624 nan 8.290 nan 0.000 0.502 125 T N -1.927 112.685 114.554 0.097 0.000 2.942 125 T HA -0.033 4.317 4.350 -0.000 0.000 0.265 125 T C 2.309 177.114 174.700 0.176 0.000 1.062 125 T CA 1.444 63.627 62.100 0.139 0.000 1.139 125 T CB -0.141 68.836 68.868 0.181 0.000 0.883 125 T HN 0.838 nan 8.240 nan 0.000 0.468 126 R N 1.694 122.259 120.500 0.108 0.000 2.093 126 R HA -0.022 4.318 4.340 -0.000 0.000 0.224 126 R C 2.472 178.786 176.300 0.022 0.000 1.101 126 R CA 1.728 57.836 56.100 0.013 0.000 0.979 126 R CB -1.366 28.871 30.300 -0.106 0.000 0.877 126 R HN 0.522 nan 8.270 nan 0.000 0.441 127 T N -1.266 113.306 114.554 0.030 0.000 2.857 127 T HA 0.126 4.476 4.350 -0.000 0.000 0.266 127 T C 2.224 176.958 174.700 0.056 0.000 1.048 127 T CA 0.751 62.868 62.100 0.029 0.000 1.139 127 T CB -0.174 68.706 68.868 0.020 0.000 0.874 127 T HN 0.353 nan 8.240 nan 0.000 0.455 128 A N 1.979 124.843 122.820 0.074 0.000 1.873 128 A HA -0.004 4.316 4.320 -0.000 0.000 0.215 128 A C 2.708 180.361 177.584 0.116 0.000 1.186 128 A CA 1.852 53.947 52.037 0.096 0.000 0.616 128 A CB -1.210 17.840 19.000 0.084 0.000 0.823 128 A HN 0.499 nan 8.150 nan 0.000 0.442 129 S N 0.026 115.802 115.700 0.127 0.000 2.380 129 S HA -0.211 4.259 4.470 -0.000 0.000 0.229 129 S C 1.791 176.457 174.600 0.111 0.000 1.043 129 S CA 1.781 60.068 58.200 0.144 0.000 1.038 129 S CB -0.584 62.750 63.200 0.224 0.000 0.872 129 S HN 0.540 nan 8.310 nan 0.000 0.456 130 I N 1.065 121.685 120.570 0.084 0.000 2.226 130 I HA -0.180 3.989 4.170 -0.000 0.000 0.245 130 I C 2.516 178.691 176.117 0.096 0.000 1.100 130 I CA 1.214 62.554 61.300 0.067 0.000 1.374 130 I CB -0.766 37.251 38.000 0.029 0.000 1.057 130 I HN 0.284 nan 8.210 nan 0.000 0.413 131 T N 0.281 114.898 114.554 0.105 0.000 2.746 131 T HA -0.109 4.241 4.350 -0.000 0.000 0.267 131 T C 1.869 176.663 174.700 0.156 0.000 1.039 131 T CA 1.533 63.716 62.100 0.138 0.000 1.142 131 T CB -0.635 68.341 68.868 0.181 0.000 0.866 131 T HN 0.571 nan 8.240 nan 0.000 0.444 132 G N 0.799 109.693 108.800 0.157 0.000 2.403 132 G HA2 0.086 4.046 3.960 -0.000 0.000 0.216 132 G HA3 0.086 4.046 3.960 -0.000 0.000 0.216 132 G C 1.821 176.760 174.900 0.066 0.000 1.154 132 G CA 0.742 45.914 45.100 0.120 0.000 0.784 132 G HN 0.556 nan 8.290 nan 0.000 0.538 133 A N 0.595 123.465 122.820 0.084 0.000 1.933 133 A HA 0.035 4.355 4.320 -0.000 0.000 0.218 133 A C 2.117 179.719 177.584 0.029 0.000 1.175 133 A CA 1.542 53.612 52.037 0.054 0.000 0.628 133 A CB -0.555 18.484 19.000 0.065 0.000 0.814 133 A HN 0.396 nan 8.150 nan 0.000 0.444 134 F N 0.624 120.536 119.950 -0.063 0.000 2.069 134 F HA -0.172 4.355 4.527 -0.000 0.000 0.298 134 F C 1.940 177.664 175.800 -0.128 0.000 1.113 134 F CA 1.799 59.739 58.000 -0.100 0.000 1.214 134 F CB -0.401 38.543 39.000 -0.093 0.000 0.978 134 F HN 0.150 nan 8.300 nan 0.000 0.474 135 L N -0.039 121.089 121.223 -0.159 0.000 2.012 135 L HA -0.274 4.066 4.340 -0.000 0.000 0.210 135 L C 2.828 179.537 176.870 -0.268 0.000 1.073 135 L CA 1.387 56.063 54.840 -0.273 0.000 0.748 135 L CB -1.276 40.639 42.059 -0.239 0.000 0.891 135 L HN 0.307 nan 8.230 nan 0.000 0.431 136 A N -0.257 122.464 122.820 -0.164 0.000 1.865 136 A HA -0.319 4.001 4.320 -0.000 0.000 0.217 136 A C 2.338 179.821 177.584 -0.169 0.000 1.191 136 A CA 2.274 54.242 52.037 -0.115 0.000 0.623 136 A CB -0.651 18.322 19.000 -0.046 0.000 0.826 136 A HN 0.483 nan 8.150 nan 0.000 0.444 137 M N -0.396 119.071 119.600 -0.223 0.000 2.108 137 M HA -0.144 4.336 4.480 -0.000 0.000 0.261 137 M C 2.219 178.312 176.300 -0.345 0.000 1.066 137 M CA 1.836 56.984 55.300 -0.252 0.000 1.107 137 M CB -0.265 32.179 32.600 -0.259 0.000 1.356 137 M HN 0.416 nan 8.290 nan 0.000 0.406 138 A N 0.701 123.193 122.820 -0.547 0.000 1.902 138 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 138 A C 1.969 179.371 177.584 -0.302 0.000 1.181 138 A CA 1.711 53.419 52.037 -0.547 0.000 0.623 138 A CB -0.961 17.568 19.000 -0.785 0.000 0.818 138 A HN 0.635 nan 8.150 nan 0.000 0.443 139 I N -0.381 120.047 120.570 -0.237 0.000 2.252 139 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 139 I C 2.940 178.988 176.117 -0.114 0.000 1.102 139 I CA 0.995 62.210 61.300 -0.141 0.000 1.385 139 I CB -0.292 37.647 38.000 -0.101 0.000 1.064 139 I HN 0.359 nan 8.210 nan 0.000 0.414 140 A N 0.939 123.687 122.820 -0.120 0.000 1.898 140 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 140 A C 2.287 179.816 177.584 -0.092 0.000 1.181 140 A CA 1.343 53.326 52.037 -0.090 0.000 0.620 140 A CB -0.697 18.255 19.000 -0.079 0.000 0.819 140 A HN 0.367 nan 8.150 nan 0.000 0.442 141 I N -0.402 120.094 120.570 -0.124 0.000 2.315 141 I HA -0.152 4.017 4.170 -0.000 0.000 0.248 141 I C 2.671 178.731 176.117 -0.096 0.000 1.117 141 I CA 0.956 62.188 61.300 -0.113 0.000 1.404 141 I CB -0.607 37.304 38.000 -0.148 0.000 1.071 141 I HN 0.400 nan 8.210 nan 0.000 0.419 142 G N 1.168 109.902 108.800 -0.109 0.000 2.442 142 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.219 142 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.219 142 G C 1.732 176.598 174.900 -0.057 0.000 1.141 142 G CA 0.624 45.674 45.100 -0.082 0.000 0.763 142 G HN 0.340 nan 8.290 nan 0.000 0.554 143 K N -0.589 119.777 120.400 -0.057 0.000 2.155 143 K HA 0.082 4.401 4.320 -0.000 0.000 0.203 143 K C 2.345 178.923 176.600 -0.036 0.000 1.052 143 K CA 0.386 56.648 56.287 -0.042 0.000 0.948 143 K CB -0.172 32.303 32.500 -0.041 0.000 0.728 143 K HN 0.148 nan 8.250 nan 0.000 0.448 144 L N 1.113 122.311 121.223 -0.041 0.000 2.056 144 L HA -0.132 4.208 4.340 -0.000 0.000 0.207 144 L C 2.065 178.918 176.870 -0.029 0.000 1.078 144 L CA 1.508 56.328 54.840 -0.033 0.000 0.749 144 L CB -0.371 41.666 42.059 -0.036 0.000 0.901 144 L HN 0.133 nan 8.230 nan 0.000 0.433 145 I N -0.967 119.582 120.570 -0.035 0.000 2.163 145 I HA -0.319 3.851 4.170 -0.000 0.000 0.243 145 I C 2.639 178.743 176.117 -0.022 0.000 1.085 145 I CA 1.206 62.489 61.300 -0.028 0.000 1.347 145 I CB -0.391 37.589 38.000 -0.034 0.000 1.044 145 I HN 0.241 nan 8.210 nan 0.000 0.408 146 K N 1.388 121.775 120.400 -0.023 0.000 2.032 146 K HA -0.161 4.159 4.320 -0.000 0.000 0.209 146 K C 1.913 178.505 176.600 -0.014 0.000 1.048 146 K CA 1.820 58.096 56.287 -0.017 0.000 0.927 146 K CB -0.246 32.243 32.500 -0.019 0.000 0.712 146 K HN 0.322 nan 8.250 nan 0.000 0.441 147 A N 0.227 123.038 122.820 -0.016 0.000 2.264 147 A HA 0.103 4.423 4.320 -0.000 0.000 0.207 147 A C 1.256 178.834 177.584 -0.010 0.000 1.196 147 A CA 1.184 53.213 52.037 -0.013 0.000 0.778 147 A CB -0.816 18.175 19.000 -0.014 0.000 0.779 147 A HN 0.548 nan 8.150 nan 0.000 0.483 148 G N -1.321 107.473 108.800 -0.011 0.000 2.212 148 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.267 148 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.267 148 G C 0.987 175.883 174.900 -0.008 0.000 1.002 148 G CA 1.315 46.410 45.100 -0.009 0.000 0.729 148 G HN 0.802 nan 8.290 nan 0.000 0.517 149 T N -0.545 114.003 114.554 -0.009 0.000 3.113 149 T HA 0.285 4.635 4.350 -0.000 0.000 0.263 149 T C 2.026 176.722 174.700 -0.007 0.000 1.143 149 T CA 1.695 63.791 62.100 -0.007 0.000 1.090 149 T CB -0.267 68.596 68.868 -0.008 0.000 0.922 149 T HN 1.151 nan 8.240 nan 0.000 0.521 150 I N -4.679 115.885 120.570 -0.010 0.000 5.139 150 I HA 0.448 4.618 4.170 -0.000 0.000 0.334 150 I C 0.241 176.352 176.117 -0.009 0.000 1.217 150 I CA -0.574 60.720 61.300 -0.009 0.000 1.448 150 I CB -0.011 37.980 38.000 -0.014 0.000 1.538 150 I HN -0.226 nan 8.210 nan 0.000 0.527 151 K N 2.731 123.125 120.400 -0.011 0.000 3.730 151 K HA -0.182 4.138 4.320 -0.000 0.000 0.276 151 K C -0.391 176.204 176.600 -0.008 0.000 0.904 151 K CA 1.311 57.592 56.287 -0.009 0.000 0.741 151 K CB -1.178 31.319 32.500 -0.005 0.000 1.542 151 K HN 0.695 nan 8.250 nan 0.000 0.446 152 T N 0.172 114.718 114.554 -0.012 0.000 4.013 152 T HA 0.028 4.378 4.350 -0.000 0.000 0.431 152 T C -1.670 173.019 174.700 -0.019 0.000 1.108 152 T CA -0.855 61.238 62.100 -0.011 0.000 1.053 152 T CB 0.488 69.351 68.868 -0.008 0.000 1.295 152 T HN 0.344 nan 8.240 nan 0.000 0.437 153 N N 5.496 124.184 118.700 -0.020 0.000 2.416 153 N HA 0.314 5.053 4.740 -0.000 0.000 0.265 153 N C -1.559 173.933 175.510 -0.030 0.000 1.195 153 N CA -1.607 51.425 53.050 -0.030 0.000 0.943 153 N CB 1.549 40.020 38.487 -0.027 0.000 1.115 153 N HN 0.368 nan 8.380 nan 0.000 0.481 154 P HA 0.057 nan 4.420 nan 0.000 0.215 154 P C 0.042 177.320 177.300 -0.036 0.000 1.157 154 P CA 0.621 63.699 63.100 -0.036 0.000 0.856 154 P CB 0.238 31.910 31.700 -0.047 0.000 0.786 155 I N 0.854 121.392 120.570 -0.054 0.000 2.742 155 I HA -0.080 4.090 4.170 -0.000 0.000 0.287 155 I C 1.620 177.727 176.117 -0.016 0.000 1.186 155 I CA 0.703 61.982 61.300 -0.036 0.000 1.417 155 I CB 0.300 38.248 38.000 -0.087 0.000 1.377 155 I HN 0.087 nan 8.210 nan 0.000 0.556 156 T N 0.306 114.861 114.554 0.002 0.000 3.044 156 T HA 0.139 4.489 4.350 -0.000 0.000 0.250 156 T C 0.301 175.013 174.700 0.019 0.000 1.081 156 T CA -0.003 62.101 62.100 0.007 0.000 1.040 156 T CB 0.279 69.150 68.868 0.005 0.000 0.962 156 T HN 0.618 nan 8.240 nan 0.000 0.506 157 D N -0.958 119.450 120.400 0.012 0.000 2.720 157 D HA 0.315 4.955 4.640 -0.000 0.000 0.239 157 D C -1.456 174.795 176.300 -0.082 0.000 1.218 157 D CA -0.886 53.129 54.000 0.024 0.000 0.748 157 D CB 0.983 41.786 40.800 0.005 0.000 1.387 157 D HN 0.045 nan 8.370 nan 0.000 0.438 158 F N 0.668 120.507 119.950 -0.186 0.000 2.485 158 F HA 0.416 4.943 4.527 -0.000 0.000 0.327 158 F C 0.591 175.914 175.800 -0.794 0.000 1.203 158 F CA 0.009 57.675 58.000 -0.557 0.000 1.295 158 F CB 0.595 39.425 39.000 -0.284 0.000 1.191 158 F HN 0.171 nan 8.300 nan 0.000 0.588 159 L N 1.919 122.446 121.223 -1.160 0.000 2.464 159 L HA 0.800 5.140 4.340 -0.000 0.000 0.266 159 L C -1.306 175.326 176.870 -0.398 0.000 0.965 159 L CA -0.235 54.209 54.840 -0.661 0.000 0.833 159 L CB 1.695 43.391 42.059 -0.604 0.000 1.296 159 L HN 0.664 nan 8.230 nan 0.000 0.405 160 A N 3.402 126.109 122.820 -0.190 0.000 2.594 160 A HA 1.021 5.341 4.320 -0.000 0.000 0.295 160 A C -1.612 175.940 177.584 -0.054 0.000 1.071 160 A CA -0.022 51.971 52.037 -0.074 0.000 0.685 160 A CB 1.684 20.663 19.000 -0.035 0.000 1.285 160 A HN 1.328 nan 8.150 nan 0.000 0.405 161 A N 0.291 123.105 122.820 -0.011 0.000 2.469 161 A HA 0.935 5.255 4.320 -0.000 0.000 0.299 161 A C -1.135 176.452 177.584 0.004 0.000 1.098 161 A CA -0.409 51.622 52.037 -0.010 0.000 0.737 161 A CB 1.285 20.284 19.000 -0.002 0.000 1.312 161 A HN 1.979 nan 8.150 nan 0.000 0.414 162 I N -0.074 120.494 120.570 -0.003 0.000 3.181 162 I HA 0.658 4.828 4.170 -0.000 0.000 0.311 162 I C -0.359 175.754 176.117 -0.007 0.000 1.287 162 I CA 0.118 61.417 61.300 -0.002 0.000 0.958 162 I CB 2.406 40.400 38.000 -0.009 0.000 1.294 162 I HN 0.938 nan 8.210 nan 0.000 0.467 163 S N 3.921 119.614 115.700 -0.013 0.000 2.536 163 S HA 0.948 5.418 4.470 -0.000 0.000 0.298 163 S C -0.784 173.793 174.600 -0.038 0.000 1.083 163 S CA -0.292 57.894 58.200 -0.024 0.000 0.995 163 S CB 1.507 64.693 63.200 -0.024 0.000 1.058 163 S HN 1.173 nan 8.310 nan 0.000 0.488 164 V N -1.100 118.781 119.914 -0.054 0.000 3.141 164 V HA 1.077 5.197 4.120 -0.000 0.000 0.312 164 V C 0.201 176.232 176.094 -0.104 0.000 1.157 164 V CA -0.233 62.023 62.300 -0.072 0.000 1.041 164 V CB 1.182 32.966 31.823 -0.066 0.000 1.071 164 V HN 1.520 nan 8.190 nan 0.000 0.441 165 G N 0.359 109.087 108.800 -0.120 0.000 2.523 165 G HA2 0.658 4.617 3.960 -0.000 0.000 0.291 165 G HA3 0.658 4.617 3.960 -0.000 0.000 0.291 165 G C -1.985 172.831 174.900 -0.140 0.000 1.450 165 G CA -0.777 44.238 45.100 -0.141 0.000 0.790 165 G HN 0.878 nan 8.290 nan 0.000 0.496 166 I N 0.584 121.073 120.570 -0.135 0.000 2.465 166 I HA 0.392 4.562 4.170 -0.000 0.000 0.291 166 I C -1.072 174.996 176.117 -0.082 0.000 1.014 166 I CA -0.587 60.651 61.300 -0.104 0.000 1.093 166 I CB 2.312 40.262 38.000 -0.084 0.000 1.267 166 I HN 0.523 nan 8.210 nan 0.000 0.431 167 D N 3.942 124.297 120.400 -0.075 0.000 2.252 167 D HA 0.239 4.879 4.640 -0.000 0.000 0.245 167 D C 0.829 177.117 176.300 -0.021 0.000 1.009 167 D CA -0.606 53.361 54.000 -0.055 0.000 0.870 167 D CB 2.054 42.814 40.800 -0.066 0.000 1.251 167 D HN 0.449 nan 8.370 nan 0.000 0.460 168 K N 1.525 121.920 120.400 -0.009 0.000 2.009 168 K HA -0.218 4.102 4.320 -0.000 0.000 0.210 168 K C 1.423 178.035 176.600 0.020 0.000 1.049 168 K CA 2.067 58.359 56.287 0.008 0.000 0.929 168 K CB 0.109 32.614 32.500 0.008 0.000 0.714 168 K HN 0.655 nan 8.250 nan 0.000 0.440 169 E N -1.104 119.112 120.200 0.027 0.000 2.216 169 E HA -0.080 4.270 4.350 -0.000 0.000 0.192 169 E C 1.949 178.587 176.600 0.063 0.000 0.973 169 E CA 0.069 56.495 56.400 0.044 0.000 0.851 169 E CB 0.063 29.793 29.700 0.050 0.000 0.804 169 E HN 0.222 nan 8.360 nan 0.000 0.477 170 Q N 0.866 120.696 119.800 0.051 0.000 2.163 170 Q HA 0.145 4.485 4.340 -0.000 0.000 0.198 170 Q C 1.203 177.223 176.000 0.034 0.000 0.954 170 Q CA 1.208 57.044 55.803 0.055 0.000 0.851 170 Q CB 0.706 29.442 28.738 -0.004 0.000 0.928 170 Q HN 0.399 nan 8.270 nan 0.000 0.459 171 G N 0.871 109.665 108.800 -0.009 0.000 2.466 171 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.218 171 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.218 171 G C -0.383 174.449 174.900 -0.114 0.000 1.237 171 G CA -0.405 44.697 45.100 0.003 0.000 0.954 171 G HN 0.181 nan 8.290 nan 0.000 0.580 172 I N 1.606 122.127 120.570 -0.082 0.000 2.496 172 I HA 0.450 4.620 4.170 -0.000 0.000 0.285 172 I C 0.613 176.577 176.117 -0.254 0.000 1.080 172 I CA 0.033 61.266 61.300 -0.111 0.000 1.404 172 I CB 0.457 38.451 38.000 -0.011 0.000 1.403 172 I HN 0.380 nan 8.210 nan 0.000 0.539 173 L N 6.424 127.527 121.223 -0.200 0.000 2.309 173 L HA 0.614 4.954 4.340 -0.000 0.000 0.261 173 L C -0.982 175.827 176.870 -0.101 0.000 1.021 173 L CA -0.996 53.728 54.840 -0.193 0.000 0.823 173 L CB 2.273 44.215 42.059 -0.195 0.000 1.366 173 L HN 0.371 nan 8.230 nan 0.000 0.423 174 L N 1.222 122.405 121.223 -0.068 0.000 2.385 174 L HA 0.542 4.882 4.340 -0.000 0.000 0.273 174 L C -0.760 176.089 176.870 -0.035 0.000 0.990 174 L CA 0.127 54.943 54.840 -0.040 0.000 0.821 174 L CB 1.522 43.570 42.059 -0.018 0.000 1.279 174 L HN 0.624 nan 8.230 nan 0.000 0.412 175 D N 3.514 123.895 120.400 -0.032 0.000 3.187 175 D HA -0.183 4.457 4.640 -0.000 0.000 0.244 175 D C -0.997 175.286 176.300 -0.028 0.000 1.114 175 D CA 0.911 54.897 54.000 -0.023 0.000 0.920 175 D CB -0.578 40.212 40.800 -0.016 0.000 0.970 175 D HN 0.549 nan 8.370 nan 0.000 0.418 176 L N 1.411 122.611 121.223 -0.038 0.000 2.426 176 L HA 0.268 4.608 4.340 -0.000 0.000 0.271 176 L C 1.535 178.390 176.870 -0.025 0.000 1.169 176 L CA -0.679 54.132 54.840 -0.048 0.000 0.836 176 L CB 0.342 42.358 42.059 -0.072 0.000 1.112 176 L HN 0.340 nan 8.230 nan 0.000 0.465 177 N N 0.503 119.189 118.700 -0.023 0.000 2.476 177 N HA 0.022 4.762 4.740 -0.000 0.000 0.287 177 N C 0.713 176.240 175.510 0.028 0.000 1.262 177 N CA -0.536 52.525 53.050 0.019 0.000 0.980 177 N CB 0.210 38.712 38.487 0.024 0.000 1.163 177 N HN 0.522 nan 8.380 nan 0.000 0.592 178 Y N -0.576 119.705 120.300 -0.031 0.000 2.165 178 Y HA -0.228 4.322 4.550 -0.000 0.000 0.286 178 Y C 2.346 178.220 175.900 -0.044 0.000 1.155 178 Y CA 2.430 60.513 58.100 -0.028 0.000 1.164 178 Y CB -0.252 38.197 38.460 -0.018 0.000 0.978 178 Y HN 0.858 nan 8.280 nan 0.000 0.513 179 E N 0.356 120.532 120.200 -0.040 0.000 2.047 179 E HA -0.196 4.154 4.350 -0.000 0.000 0.191 179 E C 1.766 178.236 176.600 -0.216 0.000 0.987 179 E CA 2.092 58.410 56.400 -0.136 0.000 0.799 179 E CB -0.594 29.067 29.700 -0.066 0.000 0.752 179 E HN 0.635 nan 8.360 nan 0.000 0.449 180 E N 0.089 120.174 120.200 -0.191 0.000 2.110 180 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 180 E C 1.646 178.139 176.600 -0.178 0.000 0.988 180 E CA 1.291 57.575 56.400 -0.193 0.000 0.804 180 E CB -0.204 29.404 29.700 -0.153 0.000 0.745 180 E HN 0.457 nan 8.360 nan 0.000 0.458 181 D N 0.139 120.424 120.400 -0.191 0.000 2.183 181 D HA -0.083 4.556 4.640 -0.000 0.000 0.203 181 D C 1.987 178.153 176.300 -0.224 0.000 0.969 181 D CA 0.834 54.722 54.000 -0.186 0.000 0.842 181 D CB 0.064 40.759 40.800 -0.174 0.000 0.957 181 D HN -0.091 nan 8.370 nan 0.000 0.484 182 S N -1.385 114.126 115.700 -0.316 0.000 2.428 182 S HA -0.019 4.451 4.470 -0.000 0.000 0.230 182 S C 1.756 176.252 174.600 -0.174 0.000 1.014 182 S CA 1.012 59.037 58.200 -0.292 0.000 0.957 182 S CB -0.048 62.909 63.200 -0.405 0.000 0.784 182 S HN 0.229 nan 8.310 nan 0.000 0.499 183 S N 1.029 116.633 115.700 -0.160 0.000 2.503 183 S HA 0.430 4.900 4.470 -0.000 0.000 0.215 183 S C 0.680 175.224 174.600 -0.093 0.000 1.003 183 S CA 0.106 58.239 58.200 -0.112 0.000 0.910 183 S CB 0.191 63.321 63.200 -0.117 0.000 0.790 183 S HN 0.579 nan 8.310 nan 0.000 0.514 184 A N 2.496 125.251 122.820 -0.108 0.000 2.511 184 A HA 0.169 4.489 4.320 -0.000 0.000 0.242 184 A C 1.118 178.663 177.584 -0.066 0.000 1.069 184 A CA -0.290 51.693 52.037 -0.091 0.000 0.763 184 A CB 0.160 19.096 19.000 -0.106 0.000 1.001 184 A HN 0.560 nan 8.150 nan 0.000 0.498 185 E N 1.491 121.663 120.200 -0.046 0.000 2.385 185 E HA 0.187 4.537 4.350 -0.000 0.000 0.194 185 E C -0.391 176.206 176.600 -0.006 0.000 1.013 185 E CA 0.358 56.748 56.400 -0.017 0.000 0.866 185 E CB 0.048 29.749 29.700 0.003 0.000 0.832 185 E HN 0.260 nan 8.360 nan 0.000 0.500 186 V N 2.562 122.447 119.914 -0.048 0.000 2.612 186 V HA 0.219 4.339 4.120 -0.000 0.000 0.301 186 V C -1.540 174.460 176.094 -0.156 0.000 1.059 186 V CA -0.972 61.271 62.300 -0.094 0.000 0.886 186 V CB 1.804 33.524 31.823 -0.172 0.000 1.007 186 V HN 0.322 nan 8.190 nan 0.000 0.426 187 D N 3.769 124.086 120.400 -0.138 0.000 2.671 187 D HA 0.787 5.427 4.640 -0.000 0.000 0.232 187 D C -0.585 175.638 176.300 -0.129 0.000 1.114 187 D CA -0.756 53.166 54.000 -0.129 0.000 0.858 187 D CB 2.464 43.211 40.800 -0.089 0.000 1.544 187 D HN 0.529 nan 8.370 nan 0.000 0.471 188 M N 1.226 120.756 119.600 -0.117 0.000 2.421 188 M HA 0.412 4.892 4.480 -0.000 0.000 0.287 188 M C -2.122 174.150 176.300 -0.047 0.000 1.183 188 M CA -0.502 54.746 55.300 -0.086 0.000 0.916 188 M CB 2.113 34.637 32.600 -0.126 0.000 1.701 188 M HN 0.521 nan 8.290 nan 0.000 0.470 189 N N 2.523 121.211 118.700 -0.021 0.000 2.392 189 N HA 0.649 5.389 4.740 -0.000 0.000 0.283 189 N C -1.555 173.968 175.510 0.020 0.000 1.003 189 N CA -0.768 52.279 53.050 -0.006 0.000 0.892 189 N CB 2.427 40.909 38.487 -0.009 0.000 1.193 189 N HN 0.272 nan 8.380 nan 0.000 0.487 190 V N 2.855 122.787 119.914 0.030 0.000 2.815 190 V HA 0.586 4.706 4.120 -0.000 0.000 0.314 190 V C -0.246 175.867 176.094 0.032 0.000 1.064 190 V CA -0.714 61.627 62.300 0.070 0.000 0.952 190 V CB 2.016 33.897 31.823 0.097 0.000 1.020 190 V HN 0.547 nan 8.190 nan 0.000 0.439 191 I N 3.538 124.135 120.570 0.045 0.000 2.548 191 I HA 0.537 4.706 4.170 -0.000 0.000 0.287 191 I C -0.622 175.464 176.117 -0.052 0.000 1.103 191 I CA -0.160 61.134 61.300 -0.011 0.000 1.049 191 I CB 1.845 39.846 38.000 0.001 0.000 1.232 191 I HN 0.464 nan 8.210 nan 0.000 0.429 192 M N 3.562 123.083 119.600 -0.132 0.000 2.745 192 M HA 0.551 5.031 4.480 -0.000 0.000 0.290 192 M C -0.274 175.925 176.300 -0.169 0.000 1.262 192 M CA -0.716 54.461 55.300 -0.205 0.000 0.795 192 M CB 2.918 35.296 32.600 -0.369 0.000 1.758 192 M HN 0.610 nan 8.290 nan 0.000 0.461 193 T N -2.368 112.090 114.554 -0.161 0.000 2.950 193 T HA 0.502 4.852 4.350 -0.000 0.000 0.288 193 T C 1.001 175.636 174.700 -0.109 0.000 1.035 193 T CA -0.308 61.714 62.100 -0.130 0.000 1.028 193 T CB 1.469 70.284 68.868 -0.088 0.000 1.109 193 T HN 0.804 nan 8.240 nan 0.000 0.514 194 G N 0.470 109.233 108.800 -0.061 0.000 2.475 194 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.220 194 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.220 194 G C 1.601 176.467 174.900 -0.056 0.000 1.125 194 G CA 1.077 46.147 45.100 -0.050 0.000 0.755 194 G HN 0.845 nan 8.290 nan 0.000 0.565 195 S N 0.083 115.759 115.700 -0.040 0.000 2.584 195 S HA 0.228 4.698 4.470 -0.000 0.000 0.240 195 S C 1.925 176.490 174.600 -0.059 0.000 0.975 195 S CA 1.263 59.442 58.200 -0.035 0.000 0.949 195 S CB -0.634 62.556 63.200 -0.018 0.000 0.761 195 S HN 1.604 nan 8.310 nan 0.000 0.536 196 G N 1.145 109.884 108.800 -0.101 0.000 2.147 196 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.244 196 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.244 196 G C -0.065 174.726 174.900 -0.181 0.000 1.005 196 G CA 0.070 45.081 45.100 -0.148 0.000 0.713 196 G HN 0.531 nan 8.290 nan 0.000 0.515 197 R N -0.706 119.710 120.500 -0.140 0.000 2.474 197 R HA 0.595 4.934 4.340 -0.000 0.000 0.295 197 R C -0.098 176.131 176.300 -0.118 0.000 0.980 197 R CA -0.769 55.294 56.100 -0.062 0.000 0.934 197 R CB 0.785 31.090 30.300 0.008 0.000 1.101 197 R HN 0.091 nan 8.270 nan 0.000 0.469 198 F N 0.411 120.350 119.950 -0.018 0.000 2.418 198 F HA 0.060 4.587 4.527 -0.000 0.000 0.341 198 F C 1.596 177.382 175.800 -0.023 0.000 1.120 198 F CA -0.157 57.831 58.000 -0.020 0.000 1.232 198 F CB 0.647 39.640 39.000 -0.013 0.000 1.175 198 F HN 0.180 nan 8.300 nan 0.000 0.569 199 V N 0.179 120.178 119.914 0.142 0.000 3.151 199 V HA 0.153 4.273 4.120 -0.000 0.000 0.241 199 V C -0.304 175.836 176.094 0.077 0.000 1.173 199 V CA 0.463 62.804 62.300 0.068 0.000 1.154 199 V CB 0.514 32.340 31.823 0.006 0.000 0.898 199 V HN 0.814 nan 8.190 nan 0.000 0.473 200 E N 0.509 120.775 120.200 0.110 0.000 2.431 200 E HA 0.480 4.830 4.350 -0.000 0.000 0.287 200 E C -2.083 174.583 176.600 0.110 0.000 1.032 200 E CA -0.672 55.778 56.400 0.082 0.000 0.839 200 E CB 1.628 31.349 29.700 0.035 0.000 1.218 200 E HN 0.130 nan 8.360 nan 0.000 0.424 201 L N 0.944 122.213 121.223 0.076 0.000 2.434 201 L HA 0.717 5.057 4.340 -0.000 0.000 0.260 201 L C -1.300 175.588 176.870 0.030 0.000 0.983 201 L CA -0.637 54.245 54.840 0.071 0.000 0.820 201 L CB 1.860 43.966 42.059 0.078 0.000 1.361 201 L HN 0.631 nan 8.230 nan 0.000 0.410 202 Q N 0.791 120.607 119.800 0.025 0.000 2.374 202 Q HA 0.708 5.048 4.340 -0.000 0.000 0.250 202 Q C -1.251 174.758 176.000 0.016 0.000 0.918 202 Q CA -0.352 55.464 55.803 0.020 0.000 0.778 202 Q CB 1.866 30.611 28.738 0.012 0.000 1.328 202 Q HN 1.192 nan 8.270 nan 0.000 0.445 203 G N 1.837 110.663 108.800 0.044 0.000 2.388 203 G HA2 0.721 4.681 3.960 -0.000 0.000 0.330 203 G HA3 0.721 4.681 3.960 -0.000 0.000 0.330 203 G C -0.832 174.139 174.900 0.118 0.000 1.142 203 G CA -0.242 44.877 45.100 0.033 0.000 0.908 203 G HN 0.455 nan 8.290 nan 0.000 0.473 204 T N -0.056 114.542 114.554 0.074 0.000 2.916 204 T HA 0.678 5.028 4.350 -0.000 0.000 0.305 204 T C -0.075 174.716 174.700 0.150 0.000 1.119 204 T CA -0.436 61.742 62.100 0.130 0.000 1.008 204 T CB 2.163 71.063 68.868 0.055 0.000 1.129 204 T HN 0.822 nan 8.240 nan 0.000 0.480 205 G N 0.801 109.722 108.800 0.202 0.000 2.478 205 G HA2 0.578 4.538 3.960 -0.000 0.000 0.317 205 G HA3 0.578 4.538 3.960 -0.000 0.000 0.317 205 G C -1.018 173.932 174.900 0.084 0.000 1.259 205 G CA -0.419 44.789 45.100 0.180 0.000 0.933 205 G HN 0.685 nan 8.290 nan 0.000 0.478 206 E N 2.221 122.450 120.200 0.047 0.000 2.046 206 E HA 0.194 4.544 4.350 -0.000 0.000 0.279 206 E C -0.104 176.508 176.600 0.021 0.000 0.989 206 E CA -0.192 56.221 56.400 0.022 0.000 0.798 206 E CB 0.306 30.006 29.700 -0.000 0.000 1.086 206 E HN 0.690 nan 8.360 nan 0.000 0.399 207 E N 1.135 121.347 120.200 0.020 0.000 2.360 207 E HA -0.274 4.076 4.350 -0.000 0.000 0.238 207 E C -1.090 175.524 176.600 0.022 0.000 1.186 207 E CA 0.517 56.926 56.400 0.016 0.000 0.719 207 E CB -0.909 28.797 29.700 0.009 0.000 1.236 207 E HN 0.512 nan 8.360 nan 0.000 0.386 208 A N -0.494 122.349 122.820 0.037 0.000 2.581 208 A HA 0.604 4.924 4.320 -0.000 0.000 0.294 208 A C -0.210 177.424 177.584 0.085 0.000 1.035 208 A CA -0.177 51.891 52.037 0.052 0.000 0.684 208 A CB 1.429 20.462 19.000 0.055 0.000 1.282 208 A HN 0.210 nan 8.150 nan 0.000 0.417 209 T N -1.146 113.452 114.554 0.074 0.000 2.926 209 T HA 0.909 5.259 4.350 -0.000 0.000 0.289 209 T C -0.537 174.248 174.700 0.142 0.000 1.054 209 T CA -0.501 61.626 62.100 0.045 0.000 1.015 209 T CB 1.339 70.163 68.868 -0.074 0.000 1.167 209 T HN 1.692 nan 8.240 nan 0.000 0.526 210 F N -0.448 119.496 119.950 -0.010 0.000 2.569 210 F HA 0.762 5.289 4.527 -0.000 0.000 0.312 210 F C 0.235 176.030 175.800 -0.008 0.000 1.109 210 F CA -1.240 56.755 58.000 -0.008 0.000 0.919 210 F CB 0.972 39.966 39.000 -0.009 0.000 1.211 210 F HN 0.855 nan 8.300 nan 0.000 0.446 211 S N 1.593 117.358 115.700 0.107 0.000 2.617 211 S HA 0.235 4.705 4.470 -0.000 0.000 0.255 211 S C 1.199 175.850 174.600 0.086 0.000 1.318 211 S CA -0.078 58.142 58.200 0.034 0.000 0.978 211 S CB 0.868 64.094 63.200 0.044 0.000 0.961 211 S HN 0.946 nan 8.310 nan 0.000 0.582 212 R N 1.187 121.710 120.500 0.039 0.000 2.119 212 R HA -0.021 4.319 4.340 -0.000 0.000 0.222 212 R C 2.055 178.401 176.300 0.077 0.000 1.088 212 R CA 1.736 57.870 56.100 0.055 0.000 0.984 212 R CB -0.811 29.498 30.300 0.016 0.000 0.884 212 R HN 0.830 nan 8.270 nan 0.000 0.447 213 E N 0.240 120.479 120.200 0.064 0.000 2.204 213 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 213 E C 0.846 177.490 176.600 0.073 0.000 0.989 213 E CA 1.042 57.477 56.400 0.057 0.000 0.824 213 E CB -0.296 29.429 29.700 0.043 0.000 0.756 213 E HN 0.356 nan 8.360 nan 0.000 0.477 214 D N 1.160 121.626 120.400 0.110 0.000 2.103 214 D HA -0.088 4.552 4.640 -0.000 0.000 0.199 214 D C 2.083 178.435 176.300 0.087 0.000 0.978 214 D CA 0.542 54.607 54.000 0.109 0.000 0.829 214 D CB -0.301 40.608 40.800 0.182 0.000 0.981 214 D HN 0.133 nan 8.370 nan 0.000 0.464 215 L N 1.148 122.477 121.223 0.176 0.000 2.079 215 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 215 L C 1.431 178.341 176.870 0.067 0.000 1.081 215 L CA 1.678 56.596 54.840 0.131 0.000 0.752 215 L CB -0.623 41.588 42.059 0.254 0.000 0.896 215 L HN -0.118 nan 8.230 nan 0.000 0.433 216 N N -0.083 118.657 118.700 0.068 0.000 2.188 216 N HA -0.091 4.649 4.740 -0.000 0.000 0.184 216 N C 1.787 177.324 175.510 0.045 0.000 1.018 216 N CA 1.387 54.469 53.050 0.053 0.000 0.858 216 N CB -0.668 37.846 38.487 0.046 0.000 0.989 216 N HN 0.509 nan 8.380 nan 0.000 0.426 217 G N 0.331 109.153 108.800 0.037 0.000 2.408 217 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.217 217 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.217 217 G C 1.475 176.384 174.900 0.016 0.000 1.150 217 G CA 0.354 45.471 45.100 0.028 0.000 0.776 217 G HN 0.194 nan 8.290 nan 0.000 0.542 218 L N -0.059 121.161 121.223 -0.005 0.000 2.017 218 L HA 0.019 4.359 4.340 -0.000 0.000 0.208 218 L C 2.864 179.741 176.870 0.013 0.000 1.073 218 L CA 0.602 55.425 54.840 -0.029 0.000 0.745 218 L CB -0.383 41.618 42.059 -0.097 0.000 0.894 218 L HN 0.158 nan 8.230 nan 0.000 0.432 219 L N -0.558 120.695 121.223 0.050 0.000 2.131 219 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 219 L C 2.610 179.539 176.870 0.099 0.000 1.092 219 L CA 1.157 56.071 54.840 0.123 0.000 0.759 219 L CB -1.035 41.123 42.059 0.164 0.000 0.903 219 L HN 0.337 nan 8.230 nan 0.000 0.435 220 G N -0.055 108.782 108.800 0.062 0.000 2.404 220 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.215 220 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.215 220 G C 1.610 176.523 174.900 0.021 0.000 1.174 220 G CA 0.294 45.419 45.100 0.041 0.000 0.780 220 G HN 0.189 nan 8.290 nan 0.000 0.537 221 L N 0.582 121.814 121.223 0.016 0.000 2.131 221 L HA -0.062 4.278 4.340 -0.000 0.000 0.210 221 L C 3.399 180.266 176.870 -0.005 0.000 1.092 221 L CA 0.955 55.798 54.840 0.005 0.000 0.759 221 L CB -0.387 41.672 42.059 0.000 0.000 0.903 221 L HN 0.348 nan 8.230 nan 0.000 0.435 222 A N 0.174 122.994 122.820 0.001 0.000 1.858 222 A HA -0.239 4.081 4.320 -0.000 0.000 0.216 222 A C 2.086 179.643 177.584 -0.044 0.000 1.190 222 A CA 1.716 53.747 52.037 -0.010 0.000 0.617 222 A CB -0.474 18.541 19.000 0.025 0.000 0.827 222 A HN 0.431 nan 8.150 nan 0.000 0.443 223 E N -0.426 119.742 120.200 -0.053 0.000 2.118 223 E HA -0.234 4.116 4.350 -0.000 0.000 0.195 223 E C 2.092 178.652 176.600 -0.067 0.000 0.992 223 E CA 1.520 57.863 56.400 -0.096 0.000 0.804 223 E CB -0.144 29.507 29.700 -0.081 0.000 0.741 223 E HN 0.699 nan 8.360 nan 0.000 0.458 224 K N 0.498 120.876 120.400 -0.038 0.000 2.002 224 K HA -0.133 4.187 4.320 -0.000 0.000 0.209 224 K C 2.245 178.827 176.600 -0.030 0.000 1.048 224 K CA 1.610 57.880 56.287 -0.029 0.000 0.930 224 K CB -0.343 32.149 32.500 -0.014 0.000 0.714 224 K HN 0.156 nan 8.250 nan 0.000 0.438 225 G N 1.290 110.074 108.800 -0.026 0.000 2.418 225 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.217 225 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.217 225 G C 1.530 176.414 174.900 -0.026 0.000 1.158 225 G CA 0.921 46.008 45.100 -0.022 0.000 0.771 225 G HN 0.307 nan 8.290 nan 0.000 0.545 226 I N 0.108 120.652 120.570 -0.044 0.000 2.394 226 I HA -0.120 4.050 4.170 -0.000 0.000 0.251 226 I C 2.840 178.920 176.117 -0.062 0.000 1.136 226 I CA 0.680 61.947 61.300 -0.055 0.000 1.425 226 I CB 0.000 37.944 38.000 -0.094 0.000 1.079 226 I HN 0.115 nan 8.210 nan 0.000 0.425 227 Q N 0.489 120.248 119.800 -0.068 0.000 2.230 227 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 227 Q C 1.917 177.884 176.000 -0.055 0.000 0.963 227 Q CA 1.245 57.005 55.803 -0.072 0.000 0.866 227 Q CB -0.035 28.661 28.738 -0.070 0.000 0.931 227 Q HN 0.572 nan 8.270 nan 0.000 0.452 228 E N -0.008 120.172 120.200 -0.034 0.000 2.107 228 E HA -0.051 4.299 4.350 -0.000 0.000 0.191 228 E C 2.075 178.680 176.600 0.008 0.000 0.982 228 E CA 0.343 56.732 56.400 -0.018 0.000 0.809 228 E CB 0.096 29.788 29.700 -0.014 0.000 0.756 228 E HN 0.228 nan 8.360 nan 0.000 0.459 229 L N 0.634 121.871 121.223 0.023 0.000 2.027 229 L HA -0.160 4.180 4.340 -0.000 0.000 0.206 229 L C 2.397 179.322 176.870 0.093 0.000 1.074 229 L CA 0.944 55.840 54.840 0.093 0.000 0.745 229 L CB -0.264 41.851 42.059 0.092 0.000 0.898 229 L HN 0.164 nan 8.230 nan 0.000 0.433 230 I N -0.163 120.405 120.570 -0.003 0.000 2.286 230 I HA -0.300 3.870 4.170 -0.000 0.000 0.248 230 I C 1.940 177.956 176.117 -0.167 0.000 1.115 230 I CA 1.240 62.490 61.300 -0.082 0.000 1.392 230 I CB -0.326 37.588 38.000 -0.142 0.000 1.065 230 I HN 0.259 nan 8.210 nan 0.000 0.418 231 D N 0.997 121.329 120.400 -0.114 0.000 2.097 231 D HA -0.177 4.463 4.640 -0.000 0.000 0.195 231 D C 2.194 178.468 176.300 -0.043 0.000 0.989 231 D CA 1.274 55.206 54.000 -0.113 0.000 0.827 231 D CB -0.041 40.719 40.800 -0.067 0.000 0.966 231 D HN 0.207 nan 8.370 nan 0.000 0.456 232 K N 0.075 120.510 120.400 0.058 0.000 2.097 232 K HA -0.109 4.211 4.320 -0.000 0.000 0.206 232 K C 2.180 178.908 176.600 0.212 0.000 1.049 232 K CA 0.806 57.202 56.287 0.181 0.000 0.933 232 K CB -0.043 32.636 32.500 0.299 0.000 0.717 232 K HN 0.231 nan 8.250 nan 0.000 0.442 233 Q N 0.606 120.482 119.800 0.126 0.000 2.170 233 Q HA -0.154 4.186 4.340 -0.000 0.000 0.203 233 Q C 1.808 177.865 176.000 0.094 0.000 0.976 233 Q CA 1.383 57.211 55.803 0.042 0.000 0.858 233 Q CB 0.065 28.911 28.738 0.180 0.000 0.907 233 Q HN 0.234 nan 8.270 nan 0.000 0.433 234 K N 0.628 120.976 120.400 -0.087 0.000 2.031 234 K HA -0.165 4.155 4.320 -0.000 0.000 0.205 234 K C 1.999 178.603 176.600 0.007 0.000 1.049 234 K CA 1.472 57.688 56.287 -0.118 0.000 0.939 234 K CB 0.046 32.340 32.500 -0.343 0.000 0.717 234 K HN 0.304 nan 8.250 nan 0.000 0.438 235 E N 0.456 120.662 120.200 0.011 0.000 2.153 235 E HA -0.145 4.205 4.350 -0.000 0.000 0.194 235 E C 1.764 178.404 176.600 0.066 0.000 0.988 235 E CA 1.127 57.549 56.400 0.036 0.000 0.811 235 E CB -0.154 29.569 29.700 0.038 0.000 0.746 235 E HN -0.025 nan 8.360 nan 0.000 0.466 236 V N 0.702 120.671 119.914 0.093 0.000 2.379 236 V HA -0.157 3.963 4.120 -0.000 0.000 0.243 236 V C 2.243 178.375 176.094 0.064 0.000 1.035 236 V CA 1.148 63.508 62.300 0.100 0.000 1.035 236 V CB -0.308 31.606 31.823 0.151 0.000 0.673 236 V HN 0.197 nan 8.190 nan 0.000 0.457 237 L N 0.530 121.793 121.223 0.067 0.000 1.961 237 L HA 0.107 4.447 4.340 -0.000 0.000 0.210 237 L C 1.883 178.793 176.870 0.067 0.000 1.072 237 L CA 2.370 57.250 54.840 0.065 0.000 0.749 237 L CB -1.316 40.833 42.059 0.150 0.000 0.889 237 L HN 0.475 nan 8.230 nan 0.000 0.432 238 G N -0.865 107.990 108.800 0.092 0.000 2.702 238 G HA2 -0.529 3.431 3.960 -0.000 0.000 0.342 238 G HA3 -0.529 3.431 3.960 -0.000 0.000 0.342 238 G C 1.153 176.085 174.900 0.053 0.000 1.258 238 G CA 0.700 45.842 45.100 0.069 0.000 0.990 238 G HN 0.444 nan 8.290 nan 0.000 0.548 239 D N 1.161 121.582 120.400 0.035 0.000 2.311 239 D HA -0.096 4.544 4.640 -0.000 0.000 0.212 239 D C 2.609 178.916 176.300 0.012 0.000 0.972 239 D CA 1.712 55.726 54.000 0.023 0.000 0.887 239 D CB -0.339 40.471 40.800 0.018 0.000 0.915 239 D HN 0.516 nan 8.370 nan 0.000 0.497 240 S N -0.537 115.168 115.700 0.007 0.000 2.650 240 S HA 0.150 4.620 4.470 -0.000 0.000 0.219 240 S C 0.456 175.038 174.600 -0.032 0.000 0.960 240 S CA -0.440 57.751 58.200 -0.014 0.000 0.925 240 S CB 0.296 63.482 63.200 -0.023 0.000 0.775 240 S HN 0.207 nan 8.310 nan 0.000 0.525 241 L N 1.240 122.455 121.223 -0.014 0.000 2.787 241 L HA 0.475 4.815 4.340 -0.000 0.000 0.260 241 L C -2.989 173.886 176.870 0.008 0.000 0.921 241 L CA -1.024 53.798 54.840 -0.030 0.000 0.984 241 L CB 1.956 43.966 42.059 -0.081 0.000 1.519 241 L HN -0.086 nan 8.230 nan 0.000 0.452 242 P HA 0.720 nan 4.420 nan 0.000 0.296 242 P C -1.715 175.602 177.300 0.029 0.000 1.301 242 P CA -0.138 62.975 63.100 0.022 0.000 0.862 242 P CB 1.992 33.698 31.700 0.010 0.000 1.046 243 E N 0.000 120.235 120.200 0.059 0.000 2.725 243 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 243 E CA 0.000 56.442 56.400 0.071 0.000 0.976 243 E CB 0.000 29.760 29.700 0.100 0.000 0.812 243 E HN 0.000 nan 8.360 nan 0.000 0.440