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 3ltm_1_B DATA FIRST_RESID 20 DATA SEQUENCE KVEMYIKNLQ DDSYYVRRAA AYALGKIGDE RAVEPLIKAL KDEDAWVRRA DATA SEQUENCE AADALGQIGD ERAVEPLIKA LKDEDGWVRQ SAAVALGQIG DERAVEPLIK DATA SEQUENCE ALKDEDWFVR IAAAFALGEI GDERAVEPLI KALKDEDGWV RQSAADALGE DATA SEQUENCE IGGERVRAAM EKLAETGTGF ARKVAVNYLE TH 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 20 K HA 0.000 nan 4.320 nan 0.000 0.191 20 K C 0.000 176.541 176.600 -0.098 0.000 0.988 20 K CA 0.000 56.218 56.287 -0.115 0.000 0.838 20 K CB 0.000 32.445 32.500 -0.092 0.000 1.064 21 V N 2.020 121.958 119.914 0.039 0.000 2.439 21 V HA -0.172 3.957 4.120 0.014 0.000 0.253 21 V C 1.398 177.542 176.094 0.084 0.000 1.074 21 V CA 2.017 64.394 62.300 0.130 0.000 1.076 21 V CB -0.050 31.833 31.823 0.100 0.000 0.664 21 V HN 0.712 nan 8.190 nan 0.000 0.461 22 E N -0.450 119.761 120.200 0.019 0.000 2.208 22 E HA -0.106 4.252 4.350 0.014 0.000 0.193 22 E C 1.975 178.571 176.600 -0.007 0.000 0.988 22 E CA 1.524 57.932 56.400 0.012 0.000 0.828 22 E CB -0.165 29.535 29.700 -0.000 0.000 0.763 22 E HN 0.779 nan 8.360 nan 0.000 0.478 23 M N -0.328 119.229 119.600 -0.072 0.000 2.064 23 M HA -0.214 4.274 4.480 0.014 0.000 0.260 23 M C 1.896 178.169 176.300 -0.044 0.000 1.073 23 M CA 1.534 56.762 55.300 -0.121 0.000 1.124 23 M CB -0.241 32.192 32.600 -0.279 0.000 1.326 23 M HN 0.015 nan 8.290 nan 0.000 0.410 24 Y N 0.861 121.164 120.300 0.005 0.000 2.114 24 Y HA -0.231 4.328 4.550 0.015 0.000 0.282 24 Y C 2.272 178.179 175.900 0.013 0.000 1.165 24 Y CA 1.647 59.752 58.100 0.008 0.000 1.148 24 Y CB -1.038 37.429 38.460 0.012 0.000 0.972 24 Y HN 0.298 nan 8.280 nan 0.000 0.504 25 I N -0.386 120.289 120.570 0.175 0.000 2.423 25 I HA -0.317 3.862 4.170 0.014 0.000 0.254 25 I C 2.568 178.731 176.117 0.077 0.000 1.151 25 I CA 1.417 62.779 61.300 0.103 0.000 1.421 25 I CB -0.253 37.790 38.000 0.070 0.000 1.079 25 I HN 0.174 nan 8.210 nan 0.000 0.431 26 K N 0.573 121.012 120.400 0.066 0.000 2.128 26 K HA -0.060 4.268 4.320 0.014 0.000 0.202 26 K C 1.749 178.382 176.600 0.055 0.000 1.050 26 K CA 0.642 56.956 56.287 0.045 0.000 0.966 26 K CB -0.071 32.442 32.500 0.021 0.000 0.759 26 K HN 0.226 nan 8.250 nan 0.000 0.454 27 N N 1.720 120.466 118.700 0.077 0.000 2.192 27 N HA -0.170 4.578 4.740 0.014 0.000 0.188 27 N C 1.600 177.158 175.510 0.081 0.000 1.013 27 N CA 0.807 53.910 53.050 0.087 0.000 0.863 27 N CB -0.322 38.259 38.487 0.156 0.000 0.990 27 N HN 0.185 nan 8.380 nan 0.000 0.430 28 L N 0.333 121.609 121.223 0.088 0.000 2.740 28 L HA -0.144 4.204 4.340 0.014 0.000 0.242 28 L C 1.157 178.066 176.870 0.065 0.000 1.175 28 L CA 0.852 55.738 54.840 0.076 0.000 0.859 28 L CB -0.154 41.949 42.059 0.073 0.000 0.992 28 L HN 0.179 nan 8.230 nan 0.000 0.454 29 Q N -2.147 117.687 119.800 0.057 0.000 2.140 29 Q HA 0.085 4.434 4.340 0.014 0.000 0.227 29 Q C 0.209 176.236 176.000 0.045 0.000 0.798 29 Q CA -0.303 55.529 55.803 0.049 0.000 0.987 29 Q CB 0.909 29.672 28.738 0.041 0.000 1.161 29 Q HN 0.233 nan 8.270 nan 0.000 0.480 30 D N 1.104 121.530 120.400 0.043 0.000 2.478 30 D HA -0.105 4.544 4.640 0.014 0.000 0.234 30 D C 0.195 176.517 176.300 0.038 0.000 1.154 30 D CA 0.539 54.558 54.000 0.033 0.000 0.874 30 D CB 0.958 41.773 40.800 0.025 0.000 1.198 30 D HN 0.108 nan 8.370 nan 0.000 0.455 31 D N 0.876 121.293 120.400 0.028 0.000 2.178 31 D HA -0.138 4.511 4.640 0.014 0.000 0.201 31 D C 0.721 177.041 176.300 0.033 0.000 0.980 31 D CA 0.721 54.742 54.000 0.036 0.000 0.842 31 D CB -0.108 40.707 40.800 0.024 0.000 0.948 31 D HN 0.163 nan 8.370 nan 0.000 0.472 32 S N 0.574 116.269 115.700 -0.009 0.000 2.430 32 S HA 0.035 4.514 4.470 0.014 0.000 0.282 32 S C 1.225 175.779 174.600 -0.077 0.000 1.186 32 S CA -0.790 57.354 58.200 -0.095 0.000 1.060 32 S CB -0.154 62.987 63.200 -0.098 0.000 0.966 32 S HN 0.240 nan 8.310 nan 0.000 0.501 33 Y N 4.559 124.892 120.300 0.055 0.000 2.384 33 Y HA -0.153 4.406 4.550 0.014 0.000 0.289 33 Y C 1.712 177.629 175.900 0.029 0.000 1.152 33 Y CA 1.313 59.439 58.100 0.044 0.000 1.258 33 Y CB -0.760 37.724 38.460 0.041 0.000 0.979 33 Y HN 0.797 nan 8.280 nan 0.000 0.549 34 Y N 1.146 121.124 120.300 -0.536 0.000 2.242 34 Y HA -0.120 4.439 4.550 0.014 0.000 0.291 34 Y C 2.211 178.000 175.900 -0.187 0.000 1.137 34 Y CA 1.243 59.122 58.100 -0.368 0.000 1.181 34 Y CB -0.442 37.731 38.460 -0.477 0.000 0.989 34 Y HN 0.087 nan 8.280 nan 0.000 0.527 35 V N 0.672 120.481 119.914 -0.176 0.000 2.407 35 V HA -0.222 3.907 4.120 0.014 0.000 0.245 35 V C 2.326 178.373 176.094 -0.079 0.000 1.041 35 V CA 1.982 64.190 62.300 -0.153 0.000 1.040 35 V CB -0.496 31.300 31.823 -0.045 0.000 0.671 35 V HN 0.294 nan 8.190 nan 0.000 0.455 36 R N -0.012 120.481 120.500 -0.010 0.000 2.096 36 R HA -0.135 4.214 4.340 0.014 0.000 0.235 36 R C 2.500 178.834 176.300 0.055 0.000 1.127 36 R CA 1.348 57.477 56.100 0.048 0.000 0.968 36 R CB -0.416 29.939 30.300 0.092 0.000 0.861 36 R HN 0.452 nan 8.270 nan 0.000 0.440 37 R N 0.559 121.068 120.500 0.016 0.000 2.096 37 R HA -0.145 4.204 4.340 0.014 0.000 0.240 37 R C 2.401 178.699 176.300 -0.002 0.000 1.139 37 R CA 1.698 57.806 56.100 0.014 0.000 0.952 37 R CB -0.423 29.659 30.300 -0.363 0.000 0.854 37 R HN 0.241 nan 8.270 nan 0.000 0.436 38 A N 0.908 123.613 122.820 -0.191 0.000 1.902 38 A HA -0.104 4.225 4.320 0.014 0.000 0.217 38 A C 2.335 179.845 177.584 -0.124 0.000 1.181 38 A CA 1.611 53.551 52.037 -0.163 0.000 0.623 38 A CB -0.658 18.183 19.000 -0.266 0.000 0.818 38 A HN 0.431 nan 8.150 nan 0.000 0.443 39 A N 0.158 122.928 122.820 -0.084 0.000 1.841 39 A HA 0.065 4.394 4.320 0.014 0.000 0.216 39 A C 2.582 180.065 177.584 -0.169 0.000 1.199 39 A CA 2.690 54.639 52.037 -0.147 0.000 0.621 39 A CB -1.383 17.666 19.000 0.082 0.000 0.835 39 A HN 1.202 nan 8.150 nan 0.000 0.445 40 A N -1.566 121.259 122.820 0.009 0.000 1.869 40 A HA -0.255 4.073 4.320 0.014 0.000 0.218 40 A C 2.212 179.820 177.584 0.041 0.000 1.203 40 A CA 2.057 54.126 52.037 0.053 0.000 0.638 40 A CB -1.153 17.937 19.000 0.149 0.000 0.831 40 A HN 0.827 nan 8.150 nan 0.000 0.450 41 Y N 0.332 120.646 120.300 0.023 0.000 2.207 41 Y HA -0.126 4.432 4.550 0.014 0.000 0.287 41 Y C 2.645 178.486 175.900 -0.098 0.000 1.156 41 Y CA 1.488 59.595 58.100 0.012 0.000 1.182 41 Y CB -0.317 38.231 38.460 0.146 0.000 0.979 41 Y HN 0.348 nan 8.280 nan 0.000 0.521 42 A N 0.094 122.824 122.820 -0.150 0.000 1.854 42 A HA -0.128 4.200 4.320 0.014 0.000 0.214 42 A C 2.138 179.537 177.584 -0.308 0.000 1.192 42 A CA 1.502 53.333 52.037 -0.343 0.000 0.611 42 A CB -1.143 17.338 19.000 -0.866 0.000 0.832 42 A HN 0.495 nan 8.150 nan 0.000 0.442 43 L N -0.369 120.678 121.223 -0.295 0.000 2.447 43 L HA -0.158 4.191 4.340 0.014 0.000 0.225 43 L C 2.370 179.174 176.870 -0.110 0.000 1.148 43 L CA 0.718 55.480 54.840 -0.131 0.000 0.808 43 L CB -0.418 41.602 42.059 -0.064 0.000 0.928 43 L HN 0.563 nan 8.230 nan 0.000 0.448 44 G N -0.742 107.955 108.800 -0.172 0.000 2.559 44 G HA2 -0.102 3.867 3.960 0.014 0.000 0.209 44 G HA3 -0.102 3.867 3.960 0.014 0.000 0.209 44 G C 1.618 176.403 174.900 -0.190 0.000 1.151 44 G CA -0.133 44.861 45.100 -0.177 0.000 0.824 44 G HN 0.198 nan 8.290 nan 0.000 0.543 45 K N -0.725 119.524 120.400 -0.252 0.000 2.211 45 K HA 0.121 4.449 4.320 0.014 0.000 0.203 45 K C 0.605 177.148 176.600 -0.095 0.000 1.050 45 K CA 0.603 56.775 56.287 -0.192 0.000 0.945 45 K CB 0.108 32.488 32.500 -0.201 0.000 0.732 45 K HN 0.271 nan 8.250 nan 0.000 0.451 46 I N 0.170 120.695 120.570 -0.074 0.000 3.241 46 I HA 0.138 4.317 4.170 0.014 0.000 0.333 46 I C -0.338 175.772 176.117 -0.011 0.000 1.534 46 I CA -0.254 61.033 61.300 -0.022 0.000 0.979 46 I CB 1.026 39.036 38.000 0.017 0.000 1.497 46 I HN -0.097 nan 8.210 nan 0.000 0.530 47 G N 0.927 109.708 108.800 -0.032 0.000 2.356 47 G HA2 0.243 4.212 3.960 0.014 0.000 0.273 47 G HA3 0.243 4.212 3.960 0.014 0.000 0.273 47 G C -0.367 174.530 174.900 -0.006 0.000 1.213 47 G CA -0.136 44.951 45.100 -0.021 0.000 0.955 47 G HN 0.134 nan 8.290 nan 0.000 0.454 48 D N 1.071 121.475 120.400 0.007 0.000 2.387 48 D HA 0.224 4.873 4.640 0.014 0.000 0.255 48 D C 1.467 177.772 176.300 0.008 0.000 1.081 48 D CA -0.726 53.280 54.000 0.009 0.000 0.994 48 D CB 1.186 41.995 40.800 0.016 0.000 1.127 48 D HN 0.308 nan 8.370 nan 0.000 0.513 49 E N 0.411 120.615 120.200 0.007 0.000 2.204 49 E HA -0.155 4.203 4.350 0.014 0.000 0.195 49 E C 1.749 178.355 176.600 0.011 0.000 0.990 49 E CA 0.678 57.082 56.400 0.007 0.000 0.821 49 E CB -0.004 29.700 29.700 0.006 0.000 0.750 49 E HN 0.353 nan 8.360 nan 0.000 0.477 50 R N 0.576 121.085 120.500 0.015 0.000 2.127 50 R HA -0.093 4.255 4.340 0.014 0.000 0.238 50 R C 2.158 178.472 176.300 0.023 0.000 1.134 50 R CA 1.326 57.437 56.100 0.019 0.000 0.975 50 R CB -0.279 30.034 30.300 0.022 0.000 0.865 50 R HN 0.113 nan 8.270 nan 0.000 0.447 51 A N 0.296 123.130 122.820 0.023 0.000 2.167 51 A HA 0.010 4.339 4.320 0.014 0.000 0.214 51 A C 2.165 179.760 177.584 0.018 0.000 1.151 51 A CA 0.483 52.536 52.037 0.026 0.000 0.735 51 A CB -0.003 19.010 19.000 0.022 0.000 0.802 51 A HN 0.080 nan 8.150 nan 0.000 0.467 52 V N 0.222 120.144 119.914 0.013 0.000 2.295 52 V HA -0.274 3.855 4.120 0.014 0.000 0.246 52 V C 2.404 178.506 176.094 0.013 0.000 1.049 52 V CA 2.368 64.674 62.300 0.009 0.000 1.024 52 V CB -0.713 31.113 31.823 0.006 0.000 0.648 52 V HN 0.642 nan 8.190 nan 0.000 0.447 53 E N -0.292 119.917 120.200 0.015 0.000 2.072 53 E HA -0.158 4.201 4.350 0.014 0.000 0.191 53 E C -0.206 176.407 176.600 0.021 0.000 0.985 53 E CA 1.458 57.868 56.400 0.016 0.000 0.801 53 E CB -1.012 28.697 29.700 0.016 0.000 0.750 53 E HN 0.554 nan 8.360 nan 0.000 0.452 54 P HA -0.161 nan 4.420 nan 0.000 0.215 54 P C 1.390 178.709 177.300 0.032 0.000 1.157 54 P CA 1.100 64.219 63.100 0.032 0.000 0.863 54 P CB -0.019 31.705 31.700 0.040 0.000 0.787 55 L N -1.371 119.868 121.223 0.027 0.000 2.127 55 L HA -0.170 4.179 4.340 0.014 0.000 0.211 55 L C 2.404 179.288 176.870 0.023 0.000 1.089 55 L CA 1.286 56.141 54.840 0.024 0.000 0.757 55 L CB -0.746 41.320 42.059 0.012 0.000 0.899 55 L HN -0.062 nan 8.230 nan 0.000 0.434 56 I N -0.389 120.193 120.570 0.020 0.000 2.315 56 I HA -0.279 3.900 4.170 0.014 0.000 0.248 56 I C 2.440 178.571 176.117 0.023 0.000 1.117 56 I CA 1.267 62.578 61.300 0.018 0.000 1.404 56 I CB -0.212 37.797 38.000 0.015 0.000 1.071 56 I HN 0.191 nan 8.210 nan 0.000 0.419 57 K N 0.940 121.355 120.400 0.026 0.000 2.097 57 K HA -0.101 4.227 4.320 0.014 0.000 0.206 57 K C 2.170 178.792 176.600 0.036 0.000 1.049 57 K CA 1.428 57.732 56.287 0.029 0.000 0.933 57 K CB -0.265 32.254 32.500 0.030 0.000 0.717 57 K HN 0.286 nan 8.250 nan 0.000 0.442 58 A N 1.261 124.105 122.820 0.041 0.000 2.121 58 A HA -0.072 4.256 4.320 0.014 0.000 0.218 58 A C 1.877 179.491 177.584 0.051 0.000 1.154 58 A CA 0.916 52.984 52.037 0.052 0.000 0.679 58 A CB -0.598 18.438 19.000 0.060 0.000 0.795 58 A HN 0.185 nan 8.150 nan 0.000 0.458 59 L N -1.119 120.127 121.223 0.038 0.000 2.549 59 L HA -0.090 4.258 4.340 0.014 0.000 0.230 59 L C 1.418 178.310 176.870 0.036 0.000 1.162 59 L CA 0.764 55.624 54.840 0.034 0.000 0.834 59 L CB -0.151 41.922 42.059 0.024 0.000 0.947 59 L HN 0.159 nan 8.230 nan 0.000 0.452 60 K N -1.059 119.364 120.400 0.039 0.000 2.387 60 K HA 0.145 4.474 4.320 0.014 0.000 0.203 60 K C 0.069 176.697 176.600 0.045 0.000 1.030 60 K CA -0.124 56.185 56.287 0.037 0.000 1.099 60 K CB 0.070 32.588 32.500 0.031 0.000 0.863 60 K HN 0.096 nan 8.250 nan 0.000 0.529 61 D N 2.133 122.567 120.400 0.057 0.000 2.506 61 D HA -0.086 4.563 4.640 0.014 0.000 0.234 61 D C 0.919 177.259 176.300 0.067 0.000 1.143 61 D CA 0.544 54.585 54.000 0.069 0.000 0.871 61 D CB 1.013 41.868 40.800 0.090 0.000 1.190 61 D HN 0.121 nan 8.370 nan 0.000 0.459 62 E N 1.485 121.724 120.200 0.065 0.000 2.130 62 E HA -0.227 4.132 4.350 0.014 0.000 0.196 62 E C 0.048 176.680 176.600 0.053 0.000 0.998 62 E CA 0.997 57.430 56.400 0.054 0.000 0.806 62 E CB 0.112 29.845 29.700 0.055 0.000 0.738 62 E HN 0.458 nan 8.360 nan 0.000 0.459 63 D N -1.517 118.929 120.400 0.076 0.000 2.280 63 D HA 0.201 4.850 4.640 0.014 0.000 0.243 63 D C 0.480 176.854 176.300 0.122 0.000 1.129 63 D CA 0.282 54.328 54.000 0.077 0.000 0.848 63 D CB 1.476 42.337 40.800 0.101 0.000 1.107 63 D HN 0.034 nan 8.370 nan 0.000 0.471 64 A N 3.943 126.830 122.820 0.111 0.000 1.933 64 A HA -0.146 4.183 4.320 0.014 0.000 0.218 64 A C 1.947 179.629 177.584 0.163 0.000 1.175 64 A CA 0.930 53.038 52.037 0.119 0.000 0.628 64 A CB -1.178 17.884 19.000 0.104 0.000 0.814 64 A HN 0.884 nan 8.150 nan 0.000 0.444 65 W N 0.413 121.726 121.300 0.021 0.000 2.318 65 W HA -0.240 4.428 4.660 0.014 0.000 0.313 65 W C 2.174 178.720 176.519 0.045 0.000 1.221 65 W CA 2.466 59.828 57.345 0.028 0.000 1.266 65 W CB -0.209 29.264 29.460 0.022 0.000 1.150 65 W HN 0.143 nan 8.180 nan 0.000 0.496 66 V N 0.719 120.897 119.914 0.441 0.000 2.287 66 V HA -0.353 3.776 4.120 0.014 0.000 0.248 66 V C 2.383 178.575 176.094 0.164 0.000 1.053 66 V CA 2.312 64.806 62.300 0.324 0.000 1.027 66 V CB -0.961 31.001 31.823 0.232 0.000 0.646 66 V HN 0.171 nan 8.190 nan 0.000 0.447 67 R N -0.436 120.136 120.500 0.119 0.000 2.097 67 R HA -0.245 4.104 4.340 0.014 0.000 0.236 67 R C 2.568 178.881 176.300 0.022 0.000 1.135 67 R CA 2.325 58.464 56.100 0.065 0.000 0.934 67 R CB -0.461 29.875 30.300 0.060 0.000 0.846 67 R HN 0.413 nan 8.270 nan 0.000 0.431 68 R N 0.265 120.756 120.500 -0.016 0.000 2.096 68 R HA -0.103 4.246 4.340 0.014 0.000 0.235 68 R C 2.093 178.311 176.300 -0.138 0.000 1.127 68 R CA 1.503 57.552 56.100 -0.085 0.000 0.968 68 R CB -0.211 30.001 30.300 -0.145 0.000 0.861 68 R HN 0.265 nan 8.270 nan 0.000 0.440 69 A N 0.257 122.970 122.820 -0.180 0.000 2.015 69 A HA -0.031 4.298 4.320 0.014 0.000 0.219 69 A C 2.183 179.746 177.584 -0.034 0.000 1.163 69 A CA 1.478 53.436 52.037 -0.131 0.000 0.646 69 A CB -0.442 18.548 19.000 -0.017 0.000 0.806 69 A HN 0.539 nan 8.150 nan 0.000 0.448 70 A N -0.209 122.610 122.820 -0.002 0.000 1.878 70 A HA 0.341 4.669 4.320 0.014 0.000 0.213 70 A C 2.494 180.072 177.584 -0.009 0.000 1.192 70 A CA 1.521 53.562 52.037 0.007 0.000 0.619 70 A CB -1.064 17.955 19.000 0.031 0.000 0.837 70 A HN 0.953 nan 8.150 nan 0.000 0.446 71 A N 0.484 123.298 122.820 -0.010 0.000 1.873 71 A HA -0.304 4.024 4.320 0.014 0.000 0.218 71 A C 1.826 179.398 177.584 -0.021 0.000 1.193 71 A CA 2.496 54.527 52.037 -0.009 0.000 0.629 71 A CB -1.013 17.984 19.000 -0.004 0.000 0.826 71 A HN 0.594 nan 8.150 nan 0.000 0.447 72 D N -0.683 119.693 120.400 -0.040 0.000 2.123 72 D HA -0.055 4.593 4.640 0.014 0.000 0.196 72 D C 2.020 178.283 176.300 -0.062 0.000 0.992 72 D CA 1.855 55.824 54.000 -0.052 0.000 0.833 72 D CB -0.207 40.545 40.800 -0.080 0.000 0.954 72 D HN 0.379 nan 8.370 nan 0.000 0.455 73 A N 0.129 122.906 122.820 -0.072 0.000 1.877 73 A HA -0.115 4.213 4.320 0.014 0.000 0.216 73 A C 2.403 179.957 177.584 -0.050 0.000 1.186 73 A CA 1.255 53.244 52.037 -0.081 0.000 0.620 73 A CB -0.960 17.994 19.000 -0.078 0.000 0.822 73 A HN 0.387 nan 8.150 nan 0.000 0.443 74 L N -0.689 120.516 121.223 -0.030 0.000 2.191 74 L HA -0.118 4.231 4.340 0.014 0.000 0.212 74 L C 2.753 179.616 176.870 -0.013 0.000 1.103 74 L CA 0.870 55.700 54.840 -0.017 0.000 0.769 74 L CB -0.689 41.366 42.059 -0.007 0.000 0.908 74 L HN 0.515 nan 8.230 nan 0.000 0.438 75 G N -0.916 107.876 108.800 -0.013 0.000 2.402 75 G HA2 -0.235 3.734 3.960 0.014 0.000 0.216 75 G HA3 -0.235 3.734 3.960 0.014 0.000 0.216 75 G C 1.495 176.391 174.900 -0.007 0.000 1.162 75 G CA 0.198 45.296 45.100 -0.003 0.000 0.777 75 G HN 0.365 nan 8.290 nan 0.000 0.539 76 Q N -0.441 119.345 119.800 -0.023 0.000 2.224 76 Q HA 0.072 4.421 4.340 0.014 0.000 0.203 76 Q C 2.488 178.473 176.000 -0.024 0.000 0.970 76 Q CA 0.602 56.388 55.803 -0.029 0.000 0.865 76 Q CB -0.070 28.635 28.738 -0.056 0.000 0.922 76 Q HN 0.537 nan 8.270 nan 0.000 0.445 77 I N -1.202 119.354 120.570 -0.023 0.000 2.277 77 I HA -0.062 4.117 4.170 0.014 0.000 0.243 77 I C 1.494 177.606 176.117 -0.009 0.000 1.094 77 I CA 1.010 62.300 61.300 -0.017 0.000 1.393 77 I CB 0.040 38.030 38.000 -0.016 0.000 1.078 77 I HN 0.402 nan 8.210 nan 0.000 0.417 78 G N 0.620 109.417 108.800 -0.006 0.000 2.176 78 G HA2 -0.234 3.734 3.960 0.014 0.000 0.232 78 G HA3 -0.234 3.734 3.960 0.014 0.000 0.232 78 G C 0.191 175.090 174.900 -0.001 0.000 0.986 78 G CA 0.063 45.162 45.100 -0.002 0.000 0.643 78 G HN 0.391 nan 8.290 nan 0.000 0.522 79 D N 0.809 121.208 120.400 -0.002 0.000 2.383 79 D HA 0.203 4.852 4.640 0.014 0.000 0.252 79 D C 1.363 177.663 176.300 0.000 0.000 1.166 79 D CA -0.026 53.974 54.000 -0.000 0.000 0.879 79 D CB 0.514 41.315 40.800 0.000 0.000 1.164 79 D HN 0.485 nan 8.370 nan 0.000 0.462 80 E N 2.831 123.031 120.200 0.000 0.000 2.409 80 E HA -0.147 4.212 4.350 0.014 0.000 0.198 80 E C 1.688 178.289 176.600 0.001 0.000 1.024 80 E CA 0.365 56.765 56.400 0.000 0.000 0.861 80 E CB 0.296 29.995 29.700 -0.001 0.000 0.788 80 E HN 0.433 nan 8.360 nan 0.000 0.521 81 R N 0.339 120.840 120.500 0.002 0.000 2.159 81 R HA -0.119 4.230 4.340 0.014 0.000 0.237 81 R C 2.127 178.429 176.300 0.004 0.000 1.131 81 R CA 1.106 57.208 56.100 0.003 0.000 0.982 81 R CB -0.150 30.152 30.300 0.004 0.000 0.868 81 R HN 0.068 nan 8.270 nan 0.000 0.453 82 A N 0.370 123.192 122.820 0.003 0.000 2.167 82 A HA 0.006 4.335 4.320 0.014 0.000 0.214 82 A C 2.149 179.735 177.584 0.003 0.000 1.151 82 A CA 0.448 52.487 52.037 0.004 0.000 0.735 82 A CB -0.058 18.944 19.000 0.003 0.000 0.802 82 A HN 0.068 nan 8.150 nan 0.000 0.467 83 V N 0.419 120.334 119.914 0.002 0.000 2.231 83 V HA -0.267 3.862 4.120 0.014 0.000 0.248 83 V C 2.585 178.679 176.094 0.001 0.000 1.054 83 V CA 2.302 64.603 62.300 0.001 0.000 1.015 83 V CB -0.635 31.188 31.823 -0.000 0.000 0.638 83 V HN 0.535 nan 8.190 nan 0.000 0.444 84 E N -0.519 119.682 120.200 0.001 0.000 2.077 84 E HA -0.153 4.205 4.350 0.014 0.000 0.193 84 E C 0.295 176.897 176.600 0.002 0.000 0.989 84 E CA 1.681 58.081 56.400 0.001 0.000 0.800 84 E CB -1.660 28.041 29.700 0.001 0.000 0.746 84 E HN 0.530 nan 8.360 nan 0.000 0.452 85 P HA -0.099 nan 4.420 nan 0.000 0.217 85 P C 1.693 178.996 177.300 0.006 0.000 1.150 85 P CA 0.960 64.063 63.100 0.006 0.000 0.832 85 P CB -0.111 31.594 31.700 0.008 0.000 0.787 86 L N -1.366 119.860 121.223 0.005 0.000 2.056 86 L HA -0.139 4.210 4.340 0.014 0.000 0.207 86 L C 2.456 179.327 176.870 0.001 0.000 1.078 86 L CA 1.243 56.085 54.840 0.004 0.000 0.749 86 L CB -0.860 41.202 42.059 0.005 0.000 0.901 86 L HN -0.099 nan 8.230 nan 0.000 0.433 87 I N 0.012 120.582 120.570 0.000 0.000 2.248 87 I HA -0.336 3.843 4.170 0.014 0.000 0.248 87 I C 2.483 178.597 176.117 -0.004 0.000 1.107 87 I CA 1.510 62.808 61.300 -0.003 0.000 1.373 87 I CB -0.236 37.762 38.000 -0.003 0.000 1.055 87 I HN 0.252 nan 8.210 nan 0.000 0.418 88 K N 0.685 121.084 120.400 -0.001 0.000 2.097 88 K HA -0.064 4.264 4.320 0.014 0.000 0.205 88 K C 2.176 178.775 176.600 -0.001 0.000 1.050 88 K CA 1.304 57.590 56.287 -0.001 0.000 0.938 88 K CB -0.246 32.256 32.500 0.002 0.000 0.718 88 K HN 0.285 nan 8.250 nan 0.000 0.442 89 A N 1.404 124.225 122.820 0.001 0.000 2.125 89 A HA -0.079 4.250 4.320 0.014 0.000 0.219 89 A C 1.871 179.450 177.584 -0.007 0.000 1.156 89 A CA 0.943 52.981 52.037 0.002 0.000 0.671 89 A CB -0.592 18.412 19.000 0.007 0.000 0.794 89 A HN 0.190 nan 8.150 nan 0.000 0.459 90 L N -1.086 120.130 121.223 -0.012 0.000 2.633 90 L HA -0.057 4.292 4.340 0.014 0.000 0.235 90 L C 1.308 178.159 176.870 -0.031 0.000 1.163 90 L CA 0.720 55.545 54.840 -0.024 0.000 0.859 90 L CB -0.100 41.945 42.059 -0.023 0.000 0.973 90 L HN 0.208 nan 8.230 nan 0.000 0.451 91 K N -0.972 119.416 120.400 -0.021 0.000 2.438 91 K HA 0.135 4.463 4.320 0.014 0.000 0.205 91 K C 0.042 176.633 176.600 -0.016 0.000 1.033 91 K CA -0.120 56.153 56.287 -0.022 0.000 1.089 91 K CB 0.374 32.865 32.500 -0.015 0.000 0.857 91 K HN 0.127 nan 8.250 nan 0.000 0.522 92 D N 2.359 122.753 120.400 -0.011 0.000 2.449 92 D HA -0.104 4.544 4.640 0.014 0.000 0.236 92 D C 1.096 177.395 176.300 -0.002 0.000 1.149 92 D CA 0.480 54.481 54.000 0.001 0.000 0.878 92 D CB 1.238 42.045 40.800 0.011 0.000 1.198 92 D HN 0.111 nan 8.370 nan 0.000 0.446 93 E N 2.653 122.858 120.200 0.010 0.000 2.153 93 E HA -0.210 4.149 4.350 0.014 0.000 0.194 93 E C 0.012 176.624 176.600 0.021 0.000 0.988 93 E CA 0.760 57.167 56.400 0.012 0.000 0.811 93 E CB 0.114 29.826 29.700 0.020 0.000 0.746 93 E HN 0.504 nan 8.360 nan 0.000 0.466 94 D N -0.402 120.022 120.400 0.040 0.000 2.313 94 D HA 0.099 4.747 4.640 0.014 0.000 0.239 94 D C 0.868 177.205 176.300 0.062 0.000 1.142 94 D CA 0.217 54.262 54.000 0.075 0.000 0.847 94 D CB 1.334 42.197 40.800 0.106 0.000 1.082 94 D HN 0.182 nan 8.370 nan 0.000 0.480 95 G N 3.045 111.874 108.800 0.047 0.000 2.450 95 G HA2 -0.277 3.691 3.960 0.014 0.000 0.220 95 G HA3 -0.277 3.691 3.960 0.014 0.000 0.220 95 G C 1.170 176.073 174.900 0.004 0.000 1.130 95 G CA 0.274 45.338 45.100 -0.060 0.000 0.760 95 G HN 0.624 nan 8.290 nan 0.000 0.557 96 W N -0.146 121.269 121.300 0.192 0.000 2.518 96 W HA 0.099 4.766 4.660 0.011 0.000 0.273 96 W C 2.671 179.191 176.519 0.002 0.000 1.247 96 W CA 0.791 58.177 57.345 0.068 0.000 1.288 96 W CB -0.136 29.266 29.460 -0.097 0.000 1.107 96 W HN 0.095 nan 8.180 nan 0.000 0.586 97 V N 0.420 120.438 119.914 0.173 0.000 2.591 97 V HA -0.092 4.036 4.120 0.014 0.000 0.249 97 V C 2.109 178.229 176.094 0.043 0.000 1.053 97 V CA 1.379 63.729 62.300 0.083 0.000 1.068 97 V CB -0.276 31.581 31.823 0.057 0.000 0.689 97 V HN 0.106 nan 8.190 nan 0.000 0.462 98 R N -0.059 120.449 120.500 0.014 0.000 2.105 98 R HA -0.170 4.178 4.340 0.014 0.000 0.239 98 R C 2.518 178.798 176.300 -0.033 0.000 1.135 98 R CA 1.845 57.926 56.100 -0.031 0.000 0.967 98 R CB -0.578 29.672 30.300 -0.084 0.000 0.861 98 R HN 0.639 nan 8.270 nan 0.000 0.442 99 Q N 0.970 120.756 119.800 -0.022 0.000 2.084 99 Q HA -0.144 4.205 4.340 0.014 0.000 0.202 99 Q C 1.960 177.985 176.000 0.043 0.000 0.978 99 Q CA 2.283 58.084 55.803 -0.005 0.000 0.844 99 Q CB 0.022 28.781 28.738 0.034 0.000 0.898 99 Q HN 0.383 nan 8.270 nan 0.000 0.426 100 S N -0.434 115.304 115.700 0.064 0.000 2.461 100 S HA 0.090 4.568 4.470 0.014 0.000 0.228 100 S C 2.051 176.666 174.600 0.025 0.000 1.005 100 S CA 0.684 58.909 58.200 0.042 0.000 0.942 100 S CB -0.145 63.069 63.200 0.024 0.000 0.776 100 S HN 0.436 nan 8.310 nan 0.000 0.514 101 A N 2.363 125.194 122.820 0.019 0.000 1.873 101 A HA 0.328 4.657 4.320 0.014 0.000 0.215 101 A C 2.569 180.164 177.584 0.018 0.000 1.186 101 A CA 1.645 53.690 52.037 0.013 0.000 0.616 101 A CB -1.567 17.436 19.000 0.004 0.000 0.823 101 A HN 0.818 nan 8.150 nan 0.000 0.442 102 A N -0.465 122.365 122.820 0.017 0.000 1.883 102 A HA -0.066 4.263 4.320 0.014 0.000 0.217 102 A C 2.243 179.867 177.584 0.067 0.000 1.186 102 A CA 1.996 54.051 52.037 0.030 0.000 0.624 102 A CB -1.124 17.887 19.000 0.019 0.000 0.822 102 A HN 0.439 nan 8.150 nan 0.000 0.444 103 V N -0.157 119.804 119.914 0.079 0.000 2.332 103 V HA -0.280 3.849 4.120 0.014 0.000 0.248 103 V C 3.051 179.202 176.094 0.094 0.000 1.055 103 V CA 2.078 64.450 62.300 0.120 0.000 1.038 103 V CB -1.285 30.583 31.823 0.075 0.000 0.651 103 V HN 0.643 nan 8.190 nan 0.000 0.450 104 A N -0.453 122.398 122.820 0.052 0.000 1.902 104 A HA -0.146 4.182 4.320 0.014 0.000 0.217 104 A C 2.227 179.830 177.584 0.032 0.000 1.181 104 A CA 1.725 53.782 52.037 0.034 0.000 0.623 104 A CB -0.536 18.473 19.000 0.016 0.000 0.818 104 A HN 0.493 nan 8.150 nan 0.000 0.443 105 L N -0.632 120.609 121.223 0.029 0.000 2.042 105 L HA -0.161 4.188 4.340 0.014 0.000 0.210 105 L C 2.831 179.713 176.870 0.020 0.000 1.076 105 L CA 1.123 55.974 54.840 0.019 0.000 0.749 105 L CB -0.752 41.315 42.059 0.014 0.000 0.893 105 L HN 0.507 nan 8.230 nan 0.000 0.432 106 G N -1.046 107.777 108.800 0.039 0.000 2.440 106 G HA2 -0.281 3.688 3.960 0.014 0.000 0.218 106 G HA3 -0.281 3.688 3.960 0.014 0.000 0.218 106 G C 1.491 176.404 174.900 0.021 0.000 1.154 106 G CA 0.461 45.577 45.100 0.026 0.000 0.767 106 G HN 0.392 nan 8.290 nan 0.000 0.552 107 Q N -0.390 119.441 119.800 0.052 0.000 2.167 107 Q HA 0.045 4.394 4.340 0.014 0.000 0.202 107 Q C 2.563 178.573 176.000 0.017 0.000 0.970 107 Q CA 0.592 56.420 55.803 0.042 0.000 0.855 107 Q CB -0.156 28.612 28.738 0.049 0.000 0.911 107 Q HN 0.535 nan 8.270 nan 0.000 0.438 108 I N -0.199 120.378 120.570 0.012 0.000 2.127 108 I HA -0.185 3.993 4.170 0.014 0.000 0.241 108 I C 1.151 177.268 176.117 -0.001 0.000 1.075 108 I CA 1.141 62.444 61.300 0.004 0.000 1.334 108 I CB -0.034 37.968 38.000 0.003 0.000 1.040 108 I HN 0.119 nan 8.210 nan 0.000 0.405 109 G N 0.899 109.695 108.800 -0.006 0.000 3.114 109 G HA2 0.162 4.130 3.960 0.014 0.000 0.320 109 G HA3 0.162 4.130 3.960 0.014 0.000 0.320 109 G C -1.164 173.729 174.900 -0.011 0.000 1.453 109 G CA -0.407 44.688 45.100 -0.008 0.000 1.084 109 G HN -0.004 nan 8.290 nan 0.000 0.516 110 D N 1.688 122.084 120.400 -0.008 0.000 2.350 110 D HA 0.054 4.703 4.640 0.014 0.000 0.249 110 D C 1.005 177.299 176.300 -0.011 0.000 1.119 110 D CA -0.135 53.860 54.000 -0.008 0.000 0.886 110 D CB 1.377 42.174 40.800 -0.005 0.000 1.195 110 D HN 0.473 nan 8.370 nan 0.000 0.437 111 E N 2.641 122.834 120.200 -0.012 0.000 2.515 111 E HA -0.118 4.241 4.350 0.014 0.000 0.201 111 E C 1.492 178.085 176.600 -0.011 0.000 1.071 111 E CA 0.247 56.639 56.400 -0.014 0.000 0.880 111 E CB 0.311 30.002 29.700 -0.014 0.000 0.828 111 E HN 0.380 nan 8.360 nan 0.000 0.540 112 R N 0.457 120.951 120.500 -0.009 0.000 2.189 112 R HA -0.038 4.311 4.340 0.014 0.000 0.223 112 R C 2.193 178.488 176.300 -0.008 0.000 1.092 112 R CA 0.887 56.982 56.100 -0.008 0.000 0.989 112 R CB -0.067 30.230 30.300 -0.006 0.000 0.876 112 R HN 0.066 nan 8.270 nan 0.000 0.457 113 A N 0.520 123.335 122.820 -0.008 0.000 2.066 113 A HA -0.048 4.281 4.320 0.014 0.000 0.218 113 A C 2.176 179.754 177.584 -0.010 0.000 1.157 113 A CA 0.734 52.767 52.037 -0.007 0.000 0.670 113 A CB -0.210 18.787 19.000 -0.005 0.000 0.804 113 A HN 0.079 nan 8.150 nan 0.000 0.453 114 V N 0.426 120.332 119.914 -0.012 0.000 2.231 114 V HA -0.291 3.838 4.120 0.014 0.000 0.248 114 V C 2.609 178.695 176.094 -0.013 0.000 1.054 114 V CA 2.363 64.654 62.300 -0.015 0.000 1.015 114 V CB -0.669 31.145 31.823 -0.017 0.000 0.638 114 V HN 0.550 nan 8.190 nan 0.000 0.444 115 E N -0.617 119.576 120.200 -0.012 0.000 2.077 115 E HA -0.147 4.212 4.350 0.014 0.000 0.193 115 E C 0.321 176.914 176.600 -0.012 0.000 0.989 115 E CA 1.659 58.051 56.400 -0.012 0.000 0.800 115 E CB -1.614 28.079 29.700 -0.011 0.000 0.746 115 E HN 0.526 nan 8.360 nan 0.000 0.452 116 P HA -0.113 nan 4.420 nan 0.000 0.215 116 P C 1.707 178.999 177.300 -0.014 0.000 1.153 116 P CA 0.985 64.077 63.100 -0.013 0.000 0.853 116 P CB -0.100 31.594 31.700 -0.011 0.000 0.788 117 L N -1.420 119.797 121.223 -0.011 0.000 2.141 117 L HA -0.130 4.218 4.340 0.014 0.000 0.209 117 L C 2.397 179.260 176.870 -0.011 0.000 1.094 117 L CA 1.192 56.026 54.840 -0.010 0.000 0.763 117 L CB -0.642 41.414 42.059 -0.005 0.000 0.908 117 L HN -0.063 nan 8.230 nan 0.000 0.437 118 I N -0.331 120.232 120.570 -0.011 0.000 2.315 118 I HA -0.277 3.901 4.170 0.014 0.000 0.248 118 I C 2.375 178.484 176.117 -0.013 0.000 1.117 118 I CA 1.260 62.554 61.300 -0.011 0.000 1.404 118 I CB -0.157 37.836 38.000 -0.011 0.000 1.071 118 I HN 0.202 nan 8.210 nan 0.000 0.419 119 K N 0.897 121.287 120.400 -0.016 0.000 2.148 119 K HA -0.073 4.256 4.320 0.014 0.000 0.204 119 K C 2.117 178.700 176.600 -0.028 0.000 1.050 119 K CA 1.305 57.580 56.287 -0.020 0.000 0.942 119 K CB -0.190 32.298 32.500 -0.020 0.000 0.724 119 K HN 0.270 nan 8.250 nan 0.000 0.446 120 A N 0.964 123.766 122.820 -0.030 0.000 2.121 120 A HA -0.059 4.269 4.320 0.014 0.000 0.218 120 A C 1.855 179.411 177.584 -0.045 0.000 1.154 120 A CA 0.848 52.858 52.037 -0.045 0.000 0.679 120 A CB -0.516 18.457 19.000 -0.045 0.000 0.795 120 A HN 0.188 nan 8.150 nan 0.000 0.458 121 L N -0.994 120.213 121.223 -0.026 0.000 2.353 121 L HA -0.114 4.235 4.340 0.014 0.000 0.220 121 L C 1.385 178.243 176.870 -0.021 0.000 1.133 121 L CA 1.087 55.919 54.840 -0.014 0.000 0.798 121 L CB -0.143 41.916 42.059 -0.000 0.000 0.922 121 L HN 0.319 nan 8.230 nan 0.000 0.445 122 K N -0.698 119.683 120.400 -0.032 0.000 2.514 122 K HA 0.105 4.434 4.320 0.014 0.000 0.207 122 K C -0.016 176.551 176.600 -0.055 0.000 1.035 122 K CA -0.243 56.023 56.287 -0.034 0.000 1.113 122 K CB 0.310 32.795 32.500 -0.025 0.000 0.846 122 K HN 0.133 nan 8.250 nan 0.000 0.491 123 D N 1.950 122.301 120.400 -0.082 0.000 2.400 123 D HA -0.054 4.595 4.640 0.014 0.000 0.238 123 D C 0.713 176.929 176.300 -0.139 0.000 1.157 123 D CA 0.564 54.490 54.000 -0.124 0.000 0.889 123 D CB 1.066 41.759 40.800 -0.178 0.000 1.199 123 D HN 0.151 nan 8.370 nan 0.000 0.436 124 E N 0.668 120.778 120.200 -0.151 0.000 2.070 124 E HA -0.160 4.199 4.350 0.014 0.000 0.197 124 E C -0.135 176.345 176.600 -0.201 0.000 1.004 124 E CA 0.990 57.306 56.400 -0.141 0.000 0.805 124 E CB 0.175 29.796 29.700 -0.132 0.000 0.744 124 E HN 0.451 nan 8.360 nan 0.000 0.451 125 D N -0.476 119.680 120.400 -0.407 0.000 2.232 125 D HA -0.016 4.632 4.640 0.014 0.000 0.242 125 D C 1.033 176.913 176.300 -0.700 0.000 1.093 125 D CA -0.370 53.191 54.000 -0.732 0.000 0.845 125 D CB 0.518 40.384 40.800 -1.556 0.000 1.124 125 D HN 0.261 nan 8.370 nan 0.000 0.467 126 W N 3.380 124.438 121.300 -0.404 0.000 2.342 126 W HA -0.249 4.421 4.660 0.016 0.000 0.297 126 W C 1.349 177.768 176.519 -0.166 0.000 1.213 126 W CA 0.535 57.768 57.345 -0.186 0.000 1.251 126 W CB -1.282 28.158 29.460 -0.034 0.000 1.136 126 W HN 0.383 nan 8.180 nan 0.000 0.526 127 F N 1.356 120.637 119.950 -1.115 0.000 2.293 127 F HA 0.016 4.551 4.527 0.014 0.000 0.300 127 F C 2.323 177.773 175.800 -0.583 0.000 1.086 127 F CA 1.336 58.682 58.000 -1.090 0.000 1.375 127 F CB -1.591 36.363 39.000 -1.744 0.000 1.045 127 F HN -0.134 nan 8.300 nan 0.000 0.516 128 V N 1.642 121.066 119.914 -0.817 0.000 2.788 128 V HA -0.022 4.107 4.120 0.014 0.000 0.251 128 V C 2.426 178.387 176.094 -0.222 0.000 1.068 128 V CA 1.081 63.116 62.300 -0.442 0.000 1.090 128 V CB -0.360 31.161 31.823 -0.504 0.000 0.710 128 V HN 0.342 nan 8.190 nan 0.000 0.467 129 R N -0.014 120.369 120.500 -0.195 0.000 2.092 129 R HA -0.024 4.324 4.340 0.014 0.000 0.231 129 R C 2.250 178.567 176.300 0.029 0.000 1.119 129 R CA 1.943 58.011 56.100 -0.055 0.000 0.970 129 R CB -0.450 29.842 30.300 -0.014 0.000 0.864 129 R HN 0.476 nan 8.270 nan 0.000 0.440 130 I N 0.854 121.464 120.570 0.068 0.000 2.208 130 I HA -0.273 3.905 4.170 0.014 0.000 0.245 130 I C 2.625 178.815 176.117 0.121 0.000 1.097 130 I CA 1.344 62.725 61.300 0.135 0.000 1.363 130 I CB -0.496 37.621 38.000 0.196 0.000 1.051 130 I HN 0.186 nan 8.210 nan 0.000 0.413 131 A N 0.725 123.580 122.820 0.058 0.000 1.933 131 A HA -0.137 4.191 4.320 0.014 0.000 0.218 131 A C 2.538 180.199 177.584 0.128 0.000 1.175 131 A CA 1.806 53.896 52.037 0.087 0.000 0.628 131 A CB -0.702 18.311 19.000 0.022 0.000 0.814 131 A HN 0.444 nan 8.150 nan 0.000 0.444 132 A N -0.149 122.707 122.820 0.061 0.000 1.898 132 A HA 0.205 4.533 4.320 0.014 0.000 0.216 132 A C 2.512 180.136 177.584 0.068 0.000 1.181 132 A CA 1.983 54.048 52.037 0.047 0.000 0.620 132 A CB -1.021 17.982 19.000 0.005 0.000 0.819 132 A HN 1.001 nan 8.150 nan 0.000 0.442 133 A N -0.915 121.958 122.820 0.089 0.000 1.858 133 A HA -0.080 4.249 4.320 0.014 0.000 0.216 133 A C 2.084 179.733 177.584 0.108 0.000 1.190 133 A CA 1.671 53.763 52.037 0.091 0.000 0.617 133 A CB -0.861 18.208 19.000 0.114 0.000 0.827 133 A HN 0.722 nan 8.150 nan 0.000 0.443 134 F N 1.056 121.024 119.950 0.031 0.000 2.091 134 F HA -0.159 4.377 4.527 0.015 0.000 0.299 134 F C 2.516 178.327 175.800 0.020 0.000 1.103 134 F CA 1.525 59.544 58.000 0.030 0.000 1.228 134 F CB -0.424 38.596 39.000 0.034 0.000 0.984 134 F HN 0.256 nan 8.300 nan 0.000 0.477 135 A N 0.687 123.565 122.820 0.098 0.000 1.877 135 A HA -0.157 4.172 4.320 0.014 0.000 0.216 135 A C 2.312 179.837 177.584 -0.098 0.000 1.186 135 A CA 1.819 53.850 52.037 -0.011 0.000 0.620 135 A CB -1.267 17.778 19.000 0.075 0.000 0.822 135 A HN 0.513 nan 8.150 nan 0.000 0.443 136 L N -0.713 120.478 121.223 -0.052 0.000 2.079 136 L HA -0.184 4.165 4.340 0.014 0.000 0.210 136 L C 2.780 179.594 176.870 -0.094 0.000 1.081 136 L CA 1.169 55.976 54.840 -0.055 0.000 0.752 136 L CB -0.684 41.360 42.059 -0.024 0.000 0.896 136 L HN 0.528 nan 8.230 nan 0.000 0.433 137 G N -1.005 107.711 108.800 -0.140 0.000 2.408 137 G HA2 -0.194 3.774 3.960 0.014 0.000 0.217 137 G HA3 -0.194 3.774 3.960 0.014 0.000 0.217 137 G C 1.446 176.215 174.900 -0.219 0.000 1.150 137 G CA 0.195 45.195 45.100 -0.166 0.000 0.776 137 G HN 0.243 nan 8.290 nan 0.000 0.542 138 E N 0.580 120.576 120.200 -0.340 0.000 2.077 138 E HA -0.051 4.308 4.350 0.014 0.000 0.193 138 E C 2.585 179.095 176.600 -0.149 0.000 0.989 138 E CA 0.497 56.720 56.400 -0.294 0.000 0.800 138 E CB -0.205 29.279 29.700 -0.360 0.000 0.746 138 E HN 0.513 nan 8.360 nan 0.000 0.452 139 I N -0.083 120.416 120.570 -0.118 0.000 2.252 139 I HA -0.118 4.061 4.170 0.014 0.000 0.245 139 I C 1.495 177.576 176.117 -0.060 0.000 1.102 139 I CA 1.032 62.290 61.300 -0.070 0.000 1.385 139 I CB -0.300 37.668 38.000 -0.053 0.000 1.064 139 I HN 0.219 nan 8.210 nan 0.000 0.414 140 G N 1.624 110.385 108.800 -0.066 0.000 2.160 140 G HA2 -0.243 3.726 3.960 0.014 0.000 0.244 140 G HA3 -0.243 3.726 3.960 0.014 0.000 0.244 140 G C -0.034 174.842 174.900 -0.040 0.000 1.022 140 G CA 0.197 45.265 45.100 -0.053 0.000 0.741 140 G HN 0.429 nan 8.290 nan 0.000 0.508 141 D N 0.489 120.867 120.400 -0.038 0.000 2.313 141 D HA 0.293 4.941 4.640 0.014 0.000 0.239 141 D C 1.499 177.781 176.300 -0.031 0.000 1.142 141 D CA -0.432 53.550 54.000 -0.031 0.000 0.847 141 D CB 0.537 41.321 40.800 -0.027 0.000 1.082 141 D HN 0.475 nan 8.370 nan 0.000 0.480 142 E N 2.878 123.060 120.200 -0.029 0.000 2.396 142 E HA -0.172 4.187 4.350 0.014 0.000 0.200 142 E C 1.462 178.044 176.600 -0.029 0.000 1.023 142 E CA 0.435 56.816 56.400 -0.031 0.000 0.857 142 E CB 0.225 29.908 29.700 -0.029 0.000 0.775 142 E HN 0.453 nan 8.360 nan 0.000 0.525 143 R N 0.600 121.085 120.500 -0.025 0.000 2.200 143 R HA -0.091 4.258 4.340 0.014 0.000 0.234 143 R C 2.160 178.446 176.300 -0.022 0.000 1.127 143 R CA 1.019 57.106 56.100 -0.022 0.000 0.989 143 R CB -0.182 30.107 30.300 -0.019 0.000 0.869 143 R HN 0.101 nan 8.270 nan 0.000 0.459 144 A N 0.433 123.238 122.820 -0.025 0.000 2.167 144 A HA 0.000 4.329 4.320 0.014 0.000 0.214 144 A C 2.147 179.715 177.584 -0.027 0.000 1.151 144 A CA 0.482 52.505 52.037 -0.024 0.000 0.735 144 A CB -0.052 18.933 19.000 -0.026 0.000 0.802 144 A HN 0.071 nan 8.150 nan 0.000 0.467 145 V N 0.253 120.147 119.914 -0.034 0.000 2.255 145 V HA -0.235 3.893 4.120 0.014 0.000 0.247 145 V C 2.586 178.657 176.094 -0.039 0.000 1.051 145 V CA 2.232 64.505 62.300 -0.045 0.000 1.018 145 V CB -0.561 31.230 31.823 -0.054 0.000 0.641 145 V HN 0.524 nan 8.190 nan 0.000 0.445 146 E N -0.531 119.651 120.200 -0.030 0.000 2.072 146 E HA -0.135 4.223 4.350 0.014 0.000 0.191 146 E C 0.251 176.842 176.600 -0.015 0.000 0.985 146 E CA 1.568 57.954 56.400 -0.024 0.000 0.801 146 E CB -1.556 28.132 29.700 -0.020 0.000 0.750 146 E HN 0.522 nan 8.360 nan 0.000 0.452 147 P HA -0.077 nan 4.420 nan 0.000 0.216 147 P C 1.687 178.988 177.300 0.002 0.000 1.153 147 P CA 0.900 63.997 63.100 -0.005 0.000 0.844 147 P CB -0.078 31.618 31.700 -0.007 0.000 0.787 148 L N -1.384 119.838 121.223 -0.002 0.000 2.083 148 L HA -0.145 4.204 4.340 0.014 0.000 0.209 148 L C 2.409 179.287 176.870 0.013 0.000 1.083 148 L CA 1.249 56.095 54.840 0.009 0.000 0.752 148 L CB -0.739 41.320 42.059 -0.001 0.000 0.899 148 L HN -0.073 nan 8.230 nan 0.000 0.433 149 I N -0.228 120.338 120.570 -0.007 0.000 2.226 149 I HA -0.300 3.878 4.170 0.014 0.000 0.245 149 I C 2.515 178.641 176.117 0.015 0.000 1.100 149 I CA 1.394 62.690 61.300 -0.007 0.000 1.374 149 I CB -0.237 37.746 38.000 -0.028 0.000 1.057 149 I HN 0.199 nan 8.210 nan 0.000 0.413 150 K N 0.818 121.226 120.400 0.013 0.000 2.097 150 K HA -0.133 4.196 4.320 0.014 0.000 0.206 150 K C 2.129 178.750 176.600 0.037 0.000 1.049 150 K CA 1.404 57.703 56.287 0.020 0.000 0.933 150 K CB -0.251 32.255 32.500 0.011 0.000 0.717 150 K HN 0.308 nan 8.250 nan 0.000 0.442 151 A N 1.203 124.048 122.820 0.042 0.000 2.125 151 A HA -0.091 4.237 4.320 0.014 0.000 0.219 151 A C 1.894 179.534 177.584 0.094 0.000 1.156 151 A CA 0.970 53.042 52.037 0.059 0.000 0.671 151 A CB -0.551 18.483 19.000 0.058 0.000 0.794 151 A HN 0.189 nan 8.150 nan 0.000 0.459 152 L N -0.980 120.310 121.223 0.111 0.000 2.362 152 L HA -0.083 4.266 4.340 0.014 0.000 0.219 152 L C 1.323 178.304 176.870 0.186 0.000 1.134 152 L CA 0.816 55.773 54.840 0.194 0.000 0.807 152 L CB -0.121 42.032 42.059 0.158 0.000 0.927 152 L HN 0.191 nan 8.230 nan 0.000 0.447 153 K N -0.470 119.993 120.400 0.104 0.000 2.440 153 K HA 0.134 4.462 4.320 0.014 0.000 0.206 153 K C -0.028 176.598 176.600 0.043 0.000 1.025 153 K CA -0.118 56.213 56.287 0.074 0.000 1.135 153 K CB -0.025 32.507 32.500 0.052 0.000 0.856 153 K HN 0.166 nan 8.250 nan 0.000 0.502 154 D N 2.609 123.036 120.400 0.045 0.000 2.449 154 D HA -0.099 4.549 4.640 0.014 0.000 0.236 154 D C 1.128 177.426 176.300 -0.002 0.000 1.149 154 D CA 0.407 54.422 54.000 0.025 0.000 0.878 154 D CB 1.187 42.011 40.800 0.040 0.000 1.198 154 D HN 0.325 nan 8.370 nan 0.000 0.446 155 E N 2.405 122.597 120.200 -0.013 0.000 2.268 155 E HA -0.190 4.169 4.350 0.014 0.000 0.195 155 E C 0.140 176.697 176.600 -0.072 0.000 0.995 155 E CA 0.578 56.955 56.400 -0.038 0.000 0.836 155 E CB 0.172 29.850 29.700 -0.036 0.000 0.763 155 E HN 0.338 nan 8.360 nan 0.000 0.491 156 D N 0.152 120.516 120.400 -0.061 0.000 2.317 156 D HA 0.112 4.761 4.640 0.014 0.000 0.234 156 D C 0.846 177.086 176.300 -0.099 0.000 1.112 156 D CA 0.013 53.947 54.000 -0.111 0.000 0.840 156 D CB 1.523 42.287 40.800 -0.059 0.000 1.078 156 D HN 0.152 nan 8.370 nan 0.000 0.486 157 G N 3.144 111.833 108.800 -0.186 0.000 2.448 157 G HA2 -0.254 3.715 3.960 0.014 0.000 0.219 157 G HA3 -0.254 3.715 3.960 0.014 0.000 0.219 157 G C 0.988 175.905 174.900 0.027 0.000 1.127 157 G CA 0.285 45.286 45.100 -0.165 0.000 0.766 157 G HN 0.558 nan 8.290 nan 0.000 0.552 158 W N 0.151 121.381 121.300 -0.118 0.000 2.518 158 W HA 0.104 4.766 4.660 0.003 0.000 0.273 158 W C 2.617 179.164 176.519 0.047 0.000 1.247 158 W CA 0.477 57.803 57.345 -0.031 0.000 1.288 158 W CB -1.032 28.433 29.460 0.008 0.000 1.107 158 W HN 0.150 nan 8.180 nan 0.000 0.586 159 V N 0.718 120.799 119.914 0.278 0.000 2.719 159 V HA -0.113 4.016 4.120 0.014 0.000 0.252 159 V C 2.210 178.395 176.094 0.153 0.000 1.065 159 V CA 1.319 63.747 62.300 0.213 0.000 1.086 159 V CB -0.237 31.700 31.823 0.190 0.000 0.700 159 V HN 0.032 nan 8.190 nan 0.000 0.467 160 R N -0.052 120.502 120.500 0.090 0.000 2.094 160 R HA -0.254 4.095 4.340 0.014 0.000 0.239 160 R C 2.493 178.935 176.300 0.237 0.000 1.137 160 R CA 2.332 58.491 56.100 0.099 0.000 0.943 160 R CB -0.674 29.521 30.300 -0.174 0.000 0.850 160 R HN 0.595 nan 8.270 nan 0.000 0.433 161 Q N 0.946 120.814 119.800 0.114 0.000 2.077 161 Q HA -0.185 4.164 4.340 0.014 0.000 0.206 161 Q C 2.024 178.166 176.000 0.236 0.000 0.989 161 Q CA 2.620 58.565 55.803 0.237 0.000 0.853 161 Q CB -0.222 28.598 28.738 0.136 0.000 0.907 161 Q HN 0.407 nan 8.270 nan 0.000 0.418 162 S N -0.978 114.840 115.700 0.198 0.000 2.428 162 S HA 0.029 4.508 4.470 0.014 0.000 0.230 162 S C 2.032 176.738 174.600 0.176 0.000 1.014 162 S CA 0.753 59.066 58.200 0.189 0.000 0.957 162 S CB -0.476 62.841 63.200 0.195 0.000 0.784 162 S HN 0.471 nan 8.310 nan 0.000 0.499 163 A N 2.091 125.016 122.820 0.174 0.000 1.898 163 A HA 0.373 4.701 4.320 0.014 0.000 0.216 163 A C 2.539 180.201 177.584 0.130 0.000 1.181 163 A CA 1.539 53.659 52.037 0.138 0.000 0.620 163 A CB -1.452 17.629 19.000 0.136 0.000 0.819 163 A HN 0.829 nan 8.150 nan 0.000 0.442 164 A N 0.260 123.195 122.820 0.192 0.000 1.877 164 A HA -0.194 4.134 4.320 0.014 0.000 0.216 164 A C 1.766 179.422 177.584 0.121 0.000 1.186 164 A CA 1.889 54.008 52.037 0.137 0.000 0.620 164 A CB -0.585 18.521 19.000 0.176 0.000 0.822 164 A HN 0.469 nan 8.150 nan 0.000 0.443 165 D N 0.110 120.599 120.400 0.149 0.000 2.117 165 D HA -0.039 4.609 4.640 0.014 0.000 0.198 165 D C 2.228 178.589 176.300 0.101 0.000 0.982 165 D CA 1.468 55.550 54.000 0.135 0.000 0.828 165 D CB -0.482 40.411 40.800 0.155 0.000 0.967 165 D HN 0.429 nan 8.370 nan 0.000 0.464 166 A N 0.883 123.753 122.820 0.084 0.000 1.902 166 A HA -0.124 4.205 4.320 0.014 0.000 0.217 166 A C 2.404 179.993 177.584 0.009 0.000 1.181 166 A CA 0.862 52.914 52.037 0.024 0.000 0.623 166 A CB -0.823 18.189 19.000 0.021 0.000 0.818 166 A HN 0.188 nan 8.150 nan 0.000 0.443 167 L N -0.689 120.541 121.223 0.011 0.000 2.042 167 L HA -0.167 4.181 4.340 0.014 0.000 0.210 167 L C 2.794 179.670 176.870 0.010 0.000 1.076 167 L CA 1.182 56.000 54.840 -0.036 0.000 0.749 167 L CB -0.663 41.338 42.059 -0.096 0.000 0.893 167 L HN 0.506 nan 8.230 nan 0.000 0.432 168 G N -0.962 107.904 108.800 0.110 0.000 2.408 168 G HA2 -0.272 3.697 3.960 0.014 0.000 0.217 168 G HA3 -0.272 3.697 3.960 0.014 0.000 0.217 168 G C 1.457 176.445 174.900 0.147 0.000 1.150 168 G CA 0.540 45.794 45.100 0.256 0.000 0.776 168 G HN 0.265 nan 8.290 nan 0.000 0.542 169 E N 0.445 120.687 120.200 0.070 0.000 2.106 169 E HA -0.009 4.350 4.350 0.014 0.000 0.192 169 E C 2.434 179.032 176.600 -0.003 0.000 0.984 169 E CA 0.552 56.963 56.400 0.018 0.000 0.806 169 E CB -0.244 29.432 29.700 -0.040 0.000 0.750 169 E HN 0.526 nan 8.360 nan 0.000 0.458 170 I N -0.372 120.192 120.570 -0.009 0.000 2.202 170 I HA -0.052 4.127 4.170 0.014 0.000 0.242 170 I C 1.630 177.742 176.117 -0.009 0.000 1.091 170 I CA 0.637 61.923 61.300 -0.024 0.000 1.368 170 I CB -0.810 37.167 38.000 -0.038 0.000 1.058 170 I HN 0.308 nan 8.210 nan 0.000 0.410 171 G N 0.370 109.183 108.800 0.022 0.000 2.633 171 G HA2 0.015 3.983 3.960 0.014 0.000 0.263 171 G HA3 0.015 3.983 3.960 0.014 0.000 0.263 171 G C 0.384 175.285 174.900 0.001 0.000 1.310 171 G CA -0.186 44.937 45.100 0.038 0.000 0.914 171 G HN 1.210 nan 8.290 nan 0.000 0.569 172 G N -2.364 106.431 108.800 -0.010 0.000 2.728 172 G HA2 0.118 4.087 3.960 0.014 0.000 0.294 172 G HA3 0.118 4.087 3.960 0.014 0.000 0.294 172 G C 0.552 175.449 174.900 -0.005 0.000 1.342 172 G CA 0.899 45.990 45.100 -0.016 0.000 0.866 172 G HN 1.456 nan 8.290 nan 0.000 0.534 173 E N -0.282 119.912 120.200 -0.010 0.000 2.072 173 E HA -0.071 4.288 4.350 0.014 0.000 0.190 173 E C 2.500 179.092 176.600 -0.013 0.000 0.982 173 E CA 0.999 57.396 56.400 -0.005 0.000 0.803 173 E CB 0.109 29.804 29.700 -0.007 0.000 0.755 173 E HN 0.498 nan 8.360 nan 0.000 0.453 174 R N 1.130 121.614 120.500 -0.025 0.000 2.092 174 R HA -0.102 4.246 4.340 0.014 0.000 0.231 174 R C 2.253 178.517 176.300 -0.060 0.000 1.119 174 R CA 0.841 56.919 56.100 -0.036 0.000 0.970 174 R CB -0.092 30.187 30.300 -0.035 0.000 0.864 174 R HN 0.004 nan 8.270 nan 0.000 0.440 175 V N 1.169 121.034 119.914 -0.081 0.000 2.261 175 V HA -0.261 3.867 4.120 0.014 0.000 0.246 175 V C 2.585 178.563 176.094 -0.194 0.000 1.047 175 V CA 2.205 64.405 62.300 -0.167 0.000 1.015 175 V CB -0.658 31.043 31.823 -0.205 0.000 0.642 175 V HN 0.418 nan 8.190 nan 0.000 0.446 176 R N 0.149 120.617 120.500 -0.053 0.000 2.083 176 R HA -0.207 4.141 4.340 0.014 0.000 0.237 176 R C 2.315 178.622 176.300 0.010 0.000 1.137 176 R CA 1.880 58.021 56.100 0.068 0.000 0.951 176 R CB -0.521 29.865 30.300 0.142 0.000 0.851 176 R HN 0.486 nan 8.270 nan 0.000 0.434 177 A N 0.744 123.558 122.820 -0.009 0.000 1.883 177 A HA -0.148 4.181 4.320 0.014 0.000 0.217 177 A C 2.367 179.932 177.584 -0.031 0.000 1.186 177 A CA 1.894 53.923 52.037 -0.012 0.000 0.624 177 A CB -0.835 18.157 19.000 -0.015 0.000 0.822 177 A HN 0.570 nan 8.150 nan 0.000 0.444 178 A N -1.288 121.495 122.820 -0.060 0.000 2.015 178 A HA -0.056 4.273 4.320 0.014 0.000 0.219 178 A C 2.145 179.680 177.584 -0.082 0.000 1.163 178 A CA 1.753 53.747 52.037 -0.071 0.000 0.646 178 A CB -0.408 18.538 19.000 -0.090 0.000 0.806 178 A HN 0.462 nan 8.150 nan 0.000 0.448 179 M N -0.787 118.748 119.600 -0.107 0.000 2.236 179 M HA -0.048 4.440 4.480 0.014 0.000 0.266 179 M C 1.833 178.125 176.300 -0.014 0.000 1.070 179 M CA 1.143 56.386 55.300 -0.094 0.000 1.137 179 M CB -1.153 31.353 32.600 -0.156 0.000 1.378 179 M HN 0.523 nan 8.290 nan 0.000 0.426 180 E N 0.569 120.773 120.200 0.007 0.000 2.058 180 E HA -0.187 4.171 4.350 0.014 0.000 0.194 180 E C 2.047 178.648 176.600 0.001 0.000 0.997 180 E CA 1.166 57.576 56.400 0.017 0.000 0.801 180 E CB -0.068 29.644 29.700 0.021 0.000 0.746 180 E HN 0.446 nan 8.360 nan 0.000 0.450 181 K N 0.500 120.894 120.400 -0.010 0.000 2.044 181 K HA -0.178 4.151 4.320 0.014 0.000 0.210 181 K C 2.231 178.823 176.600 -0.013 0.000 1.049 181 K CA 1.131 57.411 56.287 -0.012 0.000 0.927 181 K CB -0.214 32.276 32.500 -0.018 0.000 0.713 181 K HN 0.164 nan 8.250 nan 0.000 0.443 182 L N 0.126 121.337 121.223 -0.021 0.000 2.109 182 L HA -0.109 4.240 4.340 0.014 0.000 0.207 182 L C 2.540 179.401 176.870 -0.014 0.000 1.086 182 L CA 0.736 55.562 54.840 -0.022 0.000 0.760 182 L CB -0.434 41.600 42.059 -0.041 0.000 0.910 182 L HN 0.197 nan 8.230 nan 0.000 0.437 183 A N -0.024 122.792 122.820 -0.007 0.000 1.972 183 A HA -0.216 4.113 4.320 0.014 0.000 0.219 183 A C 2.108 179.693 177.584 0.002 0.000 1.169 183 A CA 1.637 53.675 52.037 0.002 0.000 0.635 183 A CB -0.312 18.698 19.000 0.016 0.000 0.810 183 A HN 0.474 nan 8.150 nan 0.000 0.446 184 E N -1.213 118.988 120.200 0.002 0.000 2.051 184 E HA -0.084 4.275 4.350 0.014 0.000 0.189 184 E C 1.828 178.428 176.600 0.001 0.000 0.979 184 E CA 1.602 58.003 56.400 0.002 0.000 0.803 184 E CB -0.099 29.602 29.700 0.002 0.000 0.761 184 E HN 0.775 nan 8.360 nan 0.000 0.451 185 T N -2.650 111.904 114.554 -0.001 0.000 3.058 185 T HA 0.253 4.611 4.350 0.014 0.000 0.278 185 T C 0.775 175.476 174.700 0.000 0.000 0.974 185 T CA -0.041 62.059 62.100 0.000 0.000 0.893 185 T CB 0.639 69.507 68.868 -0.000 0.000 1.138 185 T HN 0.105 nan 8.240 nan 0.000 0.529 186 G N 0.692 109.490 108.800 -0.002 0.000 2.616 186 G HA2 0.502 4.470 3.960 0.014 0.000 0.268 186 G HA3 0.502 4.470 3.960 0.014 0.000 0.268 186 G C -0.654 174.248 174.900 0.004 0.000 1.213 186 G CA 0.041 45.140 45.100 -0.001 0.000 0.926 186 G HN 0.459 nan 8.290 nan 0.000 0.523 187 T N -2.408 112.152 114.554 0.011 0.000 2.843 187 T HA 0.631 4.990 4.350 0.014 0.000 0.302 187 T C 0.583 175.306 174.700 0.037 0.000 1.232 187 T CA 1.329 63.441 62.100 0.020 0.000 1.009 187 T CB 0.965 69.846 68.868 0.021 0.000 1.254 187 T HN 2.432 nan 8.240 nan 0.000 0.504 188 G N 2.252 111.081 108.800 0.049 0.000 2.547 188 G HA2 -0.275 3.694 3.960 0.014 0.000 0.271 188 G HA3 -0.275 3.694 3.960 0.014 0.000 0.271 188 G C 0.538 175.513 174.900 0.125 0.000 1.209 188 G CA 0.722 45.875 45.100 0.089 0.000 0.959 188 G HN 1.166 nan 8.290 nan 0.000 0.563 189 F N 2.257 122.219 119.950 0.021 0.000 2.126 189 F HA 0.092 4.627 4.527 0.014 0.000 0.299 189 F C 2.981 178.798 175.800 0.029 0.000 1.096 189 F CA 2.911 60.928 58.000 0.029 0.000 1.255 189 F CB -0.841 38.179 39.000 0.034 0.000 0.997 189 F HN 0.826 nan 8.300 nan 0.000 0.479 190 A N 0.628 123.448 122.820 0.000 0.000 1.917 190 A HA -0.252 4.077 4.320 0.014 0.000 0.219 190 A C 2.495 180.001 177.584 -0.130 0.000 1.182 190 A CA 1.871 53.849 52.037 -0.098 0.000 0.633 190 A CB -0.901 18.099 19.000 -0.001 0.000 0.819 190 A HN 0.435 nan 8.150 nan 0.000 0.448 191 R N -0.519 119.940 120.500 -0.067 0.000 2.073 191 R HA -0.170 4.179 4.340 0.014 0.000 0.234 191 R C 2.235 178.489 176.300 -0.077 0.000 1.134 191 R CA 1.921 57.990 56.100 -0.051 0.000 0.952 191 R CB -0.238 30.052 30.300 -0.016 0.000 0.850 191 R HN 0.383 nan 8.270 nan 0.000 0.433 192 K N 0.518 120.856 120.400 -0.103 0.000 2.063 192 K HA -0.088 4.240 4.320 0.014 0.000 0.208 192 K C 1.917 178.413 176.600 -0.173 0.000 1.048 192 K CA 1.612 57.833 56.287 -0.111 0.000 0.928 192 K CB -0.642 31.809 32.500 -0.082 0.000 0.713 192 K HN 0.052 nan 8.250 nan 0.000 0.442 193 V N 0.982 120.691 119.914 -0.342 0.000 2.287 193 V HA -0.269 3.860 4.120 0.014 0.000 0.248 193 V C 2.425 178.465 176.094 -0.089 0.000 1.053 193 V CA 2.137 64.258 62.300 -0.298 0.000 1.027 193 V CB -1.078 30.478 31.823 -0.444 0.000 0.646 193 V HN 0.486 nan 8.190 nan 0.000 0.447 194 A N -0.388 122.383 122.820 -0.081 0.000 1.898 194 A HA -0.138 4.191 4.320 0.014 0.000 0.216 194 A C 2.377 179.997 177.584 0.060 0.000 1.181 194 A CA 1.968 54.005 52.037 -0.000 0.000 0.620 194 A CB -0.656 18.326 19.000 -0.031 0.000 0.819 194 A HN 0.337 nan 8.150 nan 0.000 0.442 195 V N 1.270 121.192 119.914 0.014 0.000 2.427 195 V HA -0.243 3.886 4.120 0.014 0.000 0.248 195 V C 2.511 178.618 176.094 0.021 0.000 1.051 195 V CA 2.053 64.364 62.300 0.019 0.000 1.048 195 V CB -0.938 30.884 31.823 -0.001 0.000 0.666 195 V HN 0.755 nan 8.190 nan 0.000 0.456 196 N N -0.494 118.212 118.700 0.011 0.000 2.188 196 N HA -0.228 4.520 4.740 0.014 0.000 0.184 196 N C 2.001 177.514 175.510 0.005 0.000 1.018 196 N CA 1.731 54.778 53.050 -0.005 0.000 0.858 196 N CB -0.167 38.312 38.487 -0.014 0.000 0.989 196 N HN 0.575 nan 8.380 nan 0.000 0.426 197 Y N 2.053 122.334 120.300 -0.033 0.000 2.070 197 Y HA -0.220 4.338 4.550 0.013 0.000 0.280 197 Y C 2.328 178.267 175.900 0.066 0.000 1.148 197 Y CA 2.196 60.315 58.100 0.033 0.000 1.125 197 Y CB -0.493 38.005 38.460 0.064 0.000 0.975 197 Y HN 0.105 nan 8.280 nan 0.000 0.492 198 L N -1.028 120.298 121.223 0.173 0.000 2.291 198 L HA 0.050 4.399 4.340 0.014 0.000 0.214 198 L C 1.769 178.626 176.870 -0.021 0.000 1.120 198 L CA 1.462 56.354 54.840 0.086 0.000 0.799 198 L CB -1.142 40.998 42.059 0.135 0.000 0.925 198 L HN 0.124 nan 8.230 nan 0.000 0.446 199 E N 0.714 120.887 120.200 -0.045 0.000 2.110 199 E HA -0.156 4.203 4.350 0.014 0.000 0.193 199 E C 1.592 178.104 176.600 -0.147 0.000 0.988 199 E CA 1.754 58.111 56.400 -0.072 0.000 0.804 199 E CB -0.090 29.576 29.700 -0.057 0.000 0.745 199 E HN 0.778 nan 8.360 nan 0.000 0.458 200 T N -1.307 113.079 114.554 -0.280 0.000 3.163 200 T HA 0.087 4.446 4.350 0.014 0.000 0.252 200 T C 0.366 174.638 174.700 -0.714 0.000 1.056 200 T CA -0.176 61.653 62.100 -0.452 0.000 0.947 200 T CB 0.081 68.643 68.868 -0.510 0.000 1.016 200 T HN 0.007 nan 8.240 nan 0.000 0.554 201 H N 0.000 118.939 119.070 -0.218 0.000 2.539 201 H HA 0.000 4.565 4.556 0.015 0.000 0.296 201 H CA 0.000 55.926 56.048 -0.203 0.000 1.023 201 H CB 0.000 29.560 29.762 -0.337 0.000 1.292 201 H HN 0.000 nan 8.280 nan 0.000 0.496