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 3bcq_1_C DATA FIRST_RESID 1 DATA SEQUENCE SLSDKDKDSI KAFWAKISPK AEDIGADALA RMLTVYPQTK TYFSHWKDLS DATA SEQUENCE PGSAPVKKHG KTVMGSVAEA VSKIDDLTNG LLTLSELHAF QLRVDPANFK DATA SEQUENCE ILSHNLLVVL AQQFPNDFTP EVHVSMDKFL SLLSWSLSEK YR 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.582 174.600 -0.030 0.000 1.055 1 S CA 0.000 58.151 58.200 -0.082 0.000 1.107 1 S CB 0.000 63.145 63.200 -0.091 0.000 0.593 2 L N 3.355 124.580 121.223 0.003 0.000 2.349 2 L HA 0.562 4.893 4.340 -0.014 0.000 0.275 2 L C 1.132 178.007 176.870 0.009 0.000 1.115 2 L CA -0.405 54.452 54.840 0.027 0.000 0.820 2 L CB 1.358 43.458 42.059 0.068 0.000 1.135 2 L HN 0.966 nan 8.230 nan 0.000 0.445 3 S N 0.534 116.237 115.700 0.005 0.000 2.669 3 S HA 0.135 4.597 4.470 -0.014 0.000 0.270 3 S C 0.650 175.251 174.600 0.002 0.000 1.225 3 S CA -0.763 57.436 58.200 -0.002 0.000 0.991 3 S CB 1.440 64.635 63.200 -0.008 0.000 0.987 3 S HN 0.670 nan 8.310 nan 0.000 0.552 4 D N 0.350 120.749 120.400 -0.001 0.000 2.219 4 D HA -0.107 4.525 4.640 -0.014 0.000 0.205 4 D C 1.765 178.063 176.300 -0.003 0.000 0.970 4 D CA 1.173 55.172 54.000 -0.001 0.000 0.851 4 D CB 0.017 40.816 40.800 -0.002 0.000 0.943 4 D HN 0.730 nan 8.370 nan 0.000 0.488 5 K N 1.128 121.525 120.400 -0.004 0.000 2.097 5 K HA -0.128 4.183 4.320 -0.014 0.000 0.205 5 K C 1.454 178.051 176.600 -0.005 0.000 1.050 5 K CA 1.374 57.657 56.287 -0.006 0.000 0.938 5 K CB 0.077 32.570 32.500 -0.011 0.000 0.718 5 K HN -0.104 nan 8.250 nan 0.000 0.442 6 D N 1.074 121.474 120.400 0.001 0.000 2.097 6 D HA -0.150 4.482 4.640 -0.014 0.000 0.195 6 D C 1.633 177.933 176.300 0.000 0.000 0.989 6 D CA 1.117 55.123 54.000 0.010 0.000 0.827 6 D CB -0.022 40.798 40.800 0.033 0.000 0.966 6 D HN 0.260 nan 8.370 nan 0.000 0.456 7 K N 1.207 121.604 120.400 -0.005 0.000 2.063 7 K HA -0.134 4.177 4.320 -0.014 0.000 0.208 7 K C 1.592 178.174 176.600 -0.030 0.000 1.048 7 K CA 0.997 57.267 56.287 -0.028 0.000 0.928 7 K CB -0.653 31.837 32.500 -0.017 0.000 0.713 7 K HN 0.183 nan 8.250 nan 0.000 0.442 8 D N 1.055 121.449 120.400 -0.010 0.000 2.097 8 D HA -0.079 4.553 4.640 -0.014 0.000 0.195 8 D C 2.019 178.328 176.300 0.015 0.000 0.989 8 D CA 1.246 55.247 54.000 0.001 0.000 0.827 8 D CB -0.320 40.481 40.800 0.002 0.000 0.966 8 D HN 0.070 nan 8.370 nan 0.000 0.456 9 S N 0.546 116.252 115.700 0.011 0.000 2.368 9 S HA -0.085 4.376 4.470 -0.014 0.000 0.225 9 S C 2.075 176.727 174.600 0.086 0.000 1.030 9 S CA 0.520 58.734 58.200 0.024 0.000 0.999 9 S CB -0.051 63.140 63.200 -0.014 0.000 0.844 9 S HN 0.208 nan 8.310 nan 0.000 0.459 10 I N 1.936 122.537 120.570 0.052 0.000 2.163 10 I HA -0.129 4.033 4.170 -0.014 0.000 0.240 10 I C 2.231 178.378 176.117 0.051 0.000 1.081 10 I CA 1.381 62.712 61.300 0.051 0.000 1.353 10 I CB -1.114 36.747 38.000 -0.232 0.000 1.054 10 I HN 0.303 nan 8.210 nan 0.000 0.407 11 K N 1.001 121.395 120.400 -0.011 0.000 2.103 11 K HA -0.153 4.159 4.320 -0.014 0.000 0.207 11 K C 2.229 178.891 176.600 0.103 0.000 1.048 11 K CA 1.659 57.964 56.287 0.029 0.000 0.930 11 K CB -0.184 32.316 32.500 -0.000 0.000 0.716 11 K HN 0.319 nan 8.250 nan 0.000 0.444 12 A N 1.188 124.068 122.820 0.100 0.000 1.873 12 A HA -0.158 4.153 4.320 -0.014 0.000 0.215 12 A C 1.973 179.651 177.584 0.157 0.000 1.186 12 A CA 1.088 53.187 52.037 0.103 0.000 0.616 12 A CB -0.642 18.408 19.000 0.083 0.000 0.823 12 A HN 0.358 nan 8.150 nan 0.000 0.442 13 F N -0.521 119.437 119.950 0.014 0.000 2.171 13 F HA -0.147 4.373 4.527 -0.012 0.000 0.300 13 F C 2.087 177.869 175.800 -0.030 0.000 1.090 13 F CA 1.035 59.031 58.000 -0.007 0.000 1.293 13 F CB -0.536 38.489 39.000 0.041 0.000 1.013 13 F HN 0.557 nan 8.300 nan 0.000 0.486 14 W N 1.260 122.391 121.300 -0.281 0.000 2.379 14 W HA -0.180 4.471 4.660 -0.015 0.000 0.307 14 W C 2.306 178.652 176.519 -0.289 0.000 1.200 14 W CA 2.021 59.122 57.345 -0.407 0.000 1.297 14 W CB -0.623 28.670 29.460 -0.278 0.000 1.140 14 W HN 0.138 nan 8.180 nan 0.000 0.507 15 A N 1.075 123.824 122.820 -0.119 0.000 1.958 15 A HA -0.290 4.021 4.320 -0.014 0.000 0.221 15 A C 1.809 179.244 177.584 -0.249 0.000 1.178 15 A CA 2.539 54.481 52.037 -0.159 0.000 0.642 15 A CB -0.742 18.239 19.000 -0.031 0.000 0.816 15 A HN 0.328 nan 8.150 nan 0.000 0.453 16 K N -1.599 118.647 120.400 -0.257 0.000 2.228 16 K HA 0.187 4.498 4.320 -0.014 0.000 0.202 16 K C 1.377 177.662 176.600 -0.526 0.000 1.051 16 K CA 0.775 56.900 56.287 -0.271 0.000 0.960 16 K CB -0.019 32.386 32.500 -0.158 0.000 0.743 16 K HN 0.430 nan 8.250 nan 0.000 0.458 17 I N -0.255 119.824 120.570 -0.819 0.000 3.526 17 I HA -0.074 4.087 4.170 -0.014 0.000 0.294 17 I C 1.723 177.295 176.117 -0.909 0.000 1.229 17 I CA 0.410 61.007 61.300 -1.172 0.000 1.408 17 I CB 0.144 37.294 38.000 -1.417 0.000 1.127 17 I HN 0.082 nan 8.210 nan 0.000 0.439 18 S N 1.544 116.615 115.700 -1.050 0.000 2.399 18 S HA -0.007 4.454 4.470 -0.014 0.000 0.231 18 S C -0.150 174.154 174.600 -0.495 0.000 1.022 18 S CA 0.742 58.292 58.200 -1.084 0.000 0.983 18 S CB -1.894 60.520 63.200 -1.310 0.000 0.803 18 S HN 0.276 nan 8.310 nan 0.000 0.480 19 P HA -0.091 nan 4.420 nan 0.000 0.217 19 P C 0.800 178.042 177.300 -0.097 0.000 1.148 19 P CA 1.268 64.278 63.100 -0.150 0.000 0.828 19 P CB -0.082 31.568 31.700 -0.082 0.000 0.783 20 K N -0.919 119.441 120.400 -0.067 0.000 2.410 20 K HA 0.306 4.618 4.320 -0.014 0.000 0.200 20 K C 1.685 178.266 176.600 -0.033 0.000 1.023 20 K CA 0.090 56.385 56.287 0.014 0.000 1.149 20 K CB 0.027 32.647 32.500 0.201 0.000 0.859 20 K HN 0.016 nan 8.250 nan 0.000 0.514 21 A N 1.296 124.039 122.820 -0.128 0.000 1.933 21 A HA -0.174 4.138 4.320 -0.014 0.000 0.218 21 A C 1.784 179.362 177.584 -0.009 0.000 1.175 21 A CA 1.381 53.355 52.037 -0.106 0.000 0.628 21 A CB -0.106 18.787 19.000 -0.177 0.000 0.814 21 A HN 0.143 nan 8.150 nan 0.000 0.444 22 E N 1.191 121.383 120.200 -0.012 0.000 2.049 22 E HA -0.198 4.143 4.350 -0.014 0.000 0.198 22 E C 1.535 178.134 176.600 -0.001 0.000 1.007 22 E CA 1.692 58.090 56.400 -0.003 0.000 0.809 22 E CB -0.612 29.080 29.700 -0.013 0.000 0.749 22 E HN 0.679 nan 8.360 nan 0.000 0.450 23 D N 0.022 120.419 120.400 -0.005 0.000 2.219 23 D HA -0.106 4.526 4.640 -0.014 0.000 0.205 23 D C 1.850 178.156 176.300 0.010 0.000 0.970 23 D CA 0.419 54.417 54.000 -0.004 0.000 0.851 23 D CB -0.149 40.643 40.800 -0.014 0.000 0.943 23 D HN 0.143 nan 8.370 nan 0.000 0.488 24 I N 1.221 121.806 120.570 0.025 0.000 2.286 24 I HA -0.101 4.060 4.170 -0.014 0.000 0.248 24 I C 2.498 178.638 176.117 0.038 0.000 1.115 24 I CA 1.116 62.440 61.300 0.040 0.000 1.392 24 I CB -1.494 36.536 38.000 0.051 0.000 1.065 24 I HN 0.015 nan 8.210 nan 0.000 0.418 25 G N 0.377 109.200 108.800 0.038 0.000 2.394 25 G HA2 -0.088 3.863 3.960 -0.014 0.000 0.215 25 G HA3 -0.088 3.863 3.960 -0.014 0.000 0.215 25 G C 1.877 176.796 174.900 0.032 0.000 1.165 25 G CA 0.822 45.946 45.100 0.041 0.000 0.784 25 G HN 0.461 nan 8.290 nan 0.000 0.535 26 A N 0.876 123.707 122.820 0.017 0.000 1.883 26 A HA -0.103 4.209 4.320 -0.014 0.000 0.217 26 A C 2.114 179.708 177.584 0.016 0.000 1.186 26 A CA 2.077 54.120 52.037 0.011 0.000 0.624 26 A CB -0.571 18.426 19.000 -0.004 0.000 0.822 26 A HN 0.296 nan 8.150 nan 0.000 0.444 27 D N -0.407 120.001 120.400 0.013 0.000 2.117 27 D HA -0.032 4.599 4.640 -0.014 0.000 0.198 27 D C 2.298 178.611 176.300 0.022 0.000 0.982 27 D CA 1.324 55.330 54.000 0.011 0.000 0.828 27 D CB -0.121 40.678 40.800 -0.002 0.000 0.967 27 D HN 0.367 nan 8.370 nan 0.000 0.464 28 A N 0.972 123.808 122.820 0.027 0.000 1.877 28 A HA -0.170 4.141 4.320 -0.014 0.000 0.216 28 A C 2.172 179.788 177.584 0.053 0.000 1.186 28 A CA 1.044 53.102 52.037 0.035 0.000 0.620 28 A CB -0.731 18.292 19.000 0.040 0.000 0.822 28 A HN 0.274 nan 8.150 nan 0.000 0.443 29 L N -0.423 120.833 121.223 0.055 0.000 2.027 29 L HA 0.023 4.354 4.340 -0.014 0.000 0.206 29 L C 2.554 179.445 176.870 0.034 0.000 1.074 29 L CA 2.300 57.170 54.840 0.051 0.000 0.745 29 L CB -0.708 41.400 42.059 0.080 0.000 0.898 29 L HN 0.312 nan 8.230 nan 0.000 0.433 30 A N -0.943 121.899 122.820 0.038 0.000 2.119 30 A HA -0.055 4.256 4.320 -0.014 0.000 0.216 30 A C 2.300 179.915 177.584 0.053 0.000 1.152 30 A CA 0.791 52.850 52.037 0.037 0.000 0.708 30 A CB -0.438 18.580 19.000 0.030 0.000 0.805 30 A HN 0.482 nan 8.150 nan 0.000 0.460 31 R N -1.124 119.414 120.500 0.063 0.000 2.115 31 R HA 0.001 4.332 4.340 -0.014 0.000 0.226 31 R C 2.201 178.601 176.300 0.168 0.000 1.100 31 R CA 1.367 57.524 56.100 0.094 0.000 0.980 31 R CB -0.392 29.959 30.300 0.085 0.000 0.875 31 R HN 0.630 nan 8.270 nan 0.000 0.445 32 M N 0.978 120.675 119.600 0.161 0.000 2.065 32 M HA -0.215 4.257 4.480 -0.014 0.000 0.259 32 M C 1.922 178.364 176.300 0.236 0.000 1.069 32 M CA 1.825 57.264 55.300 0.231 0.000 1.110 32 M CB -0.075 32.598 32.600 0.122 0.000 1.328 32 M HN 0.131 nan 8.290 nan 0.000 0.405 33 L N -0.520 120.777 121.223 0.123 0.000 2.083 33 L HA -0.206 4.126 4.340 -0.014 0.000 0.209 33 L C 2.637 179.569 176.870 0.103 0.000 1.083 33 L CA 1.923 56.823 54.840 0.100 0.000 0.752 33 L CB -1.228 40.849 42.059 0.031 0.000 0.899 33 L HN 0.539 nan 8.230 nan 0.000 0.433 34 T N -4.060 110.544 114.554 0.084 0.000 2.976 34 T HA -0.009 4.333 4.350 -0.014 0.000 0.257 34 T C 1.704 176.416 174.700 0.021 0.000 1.051 34 T CA 0.726 62.855 62.100 0.050 0.000 1.141 34 T CB -0.448 68.439 68.868 0.031 0.000 0.881 34 T HN 0.073 nan 8.240 nan 0.000 0.461 35 V N -0.318 119.610 119.914 0.024 0.000 2.871 35 V HA 0.125 4.237 4.120 -0.014 0.000 0.256 35 V C 0.357 176.193 176.094 -0.429 0.000 1.082 35 V CA 0.663 62.847 62.300 -0.194 0.000 1.105 35 V CB -0.964 30.735 31.823 -0.207 0.000 0.713 35 V HN 0.603 nan 8.190 nan 0.000 0.473 36 Y N 0.120 120.460 120.300 0.066 0.000 2.592 36 Y HA 0.364 4.905 4.550 -0.014 0.000 0.354 36 Y C -1.783 174.161 175.900 0.072 0.000 1.063 36 Y CA -1.896 56.246 58.100 0.069 0.000 1.205 36 Y CB 1.029 39.538 38.460 0.083 0.000 1.106 36 Y HN 0.057 nan 8.280 nan 0.000 0.649 37 P HA -0.245 nan 4.420 nan 0.000 0.226 37 P C 1.344 178.709 177.300 0.109 0.000 1.153 37 P CA 1.224 64.389 63.100 0.109 0.000 0.777 37 P CB 0.401 32.135 31.700 0.057 0.000 0.794 38 Q N 1.538 121.412 119.800 0.124 0.000 2.248 38 Q HA -0.171 4.161 4.340 -0.014 0.000 0.208 38 Q C 1.550 177.636 176.000 0.144 0.000 0.984 38 Q CA 2.650 58.517 55.803 0.108 0.000 0.875 38 Q CB -1.074 27.739 28.738 0.126 0.000 0.910 38 Q HN 0.283 nan 8.270 nan 0.000 0.433 39 T N -2.741 111.945 114.554 0.221 0.000 3.088 39 T HA 0.098 4.440 4.350 -0.014 0.000 0.259 39 T C 1.480 176.400 174.700 0.365 0.000 1.122 39 T CA 0.586 62.892 62.100 0.343 0.000 1.095 39 T CB 0.075 69.130 68.868 0.311 0.000 0.930 39 T HN 0.270 nan 8.240 nan 0.000 0.508 40 K N 0.653 121.179 120.400 0.211 0.000 2.211 40 K HA -0.032 4.280 4.320 -0.014 0.000 0.203 40 K C 2.470 179.124 176.600 0.090 0.000 1.050 40 K CA 1.212 57.605 56.287 0.178 0.000 0.945 40 K CB -0.354 32.203 32.500 0.094 0.000 0.732 40 K HN 0.329 nan 8.250 nan 0.000 0.451 41 T N -0.429 114.100 114.554 -0.040 0.000 2.929 41 T HA -0.144 4.198 4.350 -0.014 0.000 0.271 41 T C 1.211 175.725 174.700 -0.310 0.000 1.085 41 T CA 1.189 63.167 62.100 -0.203 0.000 1.125 41 T CB -0.119 68.546 68.868 -0.338 0.000 0.874 41 T HN 0.224 nan 8.240 nan 0.000 0.494 42 Y N -0.708 119.448 120.300 -0.240 0.000 2.519 42 Y HA 0.278 4.819 4.550 -0.014 0.000 0.287 42 Y C 1.084 176.520 175.900 -0.773 0.000 1.128 42 Y CA 0.256 58.021 58.100 -0.558 0.000 1.282 42 Y CB 0.136 38.084 38.460 -0.852 0.000 1.027 42 Y HN 0.300 nan 8.280 nan 0.000 0.551 43 F N -2.143 117.654 119.950 -0.255 0.000 2.683 43 F HA 0.174 4.692 4.527 -0.015 0.000 0.306 43 F C 2.062 177.502 175.800 -0.600 0.000 1.102 43 F CA 0.024 57.530 58.000 -0.823 0.000 1.244 43 F CB -0.292 37.959 39.000 -1.248 0.000 1.029 43 F HN -0.101 nan 8.300 nan 0.000 0.545 44 S N 0.717 116.360 115.700 -0.095 0.000 2.423 44 S HA -0.322 4.139 4.470 -0.014 0.000 0.238 44 S C 1.717 176.330 174.600 0.021 0.000 1.028 44 S CA 2.208 60.397 58.200 -0.019 0.000 1.000 44 S CB -0.966 62.233 63.200 -0.002 0.000 0.797 44 S HN 0.724 nan 8.310 nan 0.000 0.487 45 H N -2.486 116.569 119.070 -0.025 0.000 2.556 45 H HA 0.313 4.861 4.556 -0.014 0.000 0.268 45 H C 0.073 175.547 175.328 0.242 0.000 0.996 45 H CA -0.309 55.780 56.048 0.069 0.000 1.157 45 H CB -0.346 29.441 29.762 0.042 0.000 1.355 45 H HN 0.363 nan 8.280 nan 0.000 0.597 46 W N 1.887 122.987 121.300 -0.333 0.000 2.283 46 W HA 0.258 4.909 4.660 -0.014 0.000 0.341 46 W C 0.811 177.292 176.519 -0.063 0.000 1.206 46 W CA -1.381 55.850 57.345 -0.190 0.000 1.294 46 W CB 1.247 30.600 29.460 -0.178 0.000 1.154 46 W HN 0.015 nan 8.180 nan 0.000 0.613 47 K N 0.522 121.030 120.400 0.180 0.000 2.007 47 K HA -0.079 4.232 4.320 -0.014 0.000 0.206 47 K C 0.236 176.892 176.600 0.093 0.000 1.047 47 K CA 1.272 57.617 56.287 0.098 0.000 0.937 47 K CB -0.355 32.172 32.500 0.045 0.000 0.718 47 K HN 0.275 nan 8.250 nan 0.000 0.438 48 D N -0.714 119.741 120.400 0.092 0.000 2.646 48 D HA 0.266 4.897 4.640 -0.014 0.000 0.245 48 D C -0.190 176.196 176.300 0.143 0.000 1.099 48 D CA -0.472 53.577 54.000 0.080 0.000 0.849 48 D CB 1.588 42.405 40.800 0.028 0.000 1.448 48 D HN -0.208 nan 8.370 nan 0.000 0.489 49 L N 1.759 123.064 121.223 0.137 0.000 2.766 49 L HA 0.211 4.543 4.340 -0.014 0.000 0.242 49 L C 0.638 177.561 176.870 0.088 0.000 1.136 49 L CA 0.075 55.010 54.840 0.158 0.000 0.933 49 L CB -0.099 42.037 42.059 0.129 0.000 1.241 49 L HN 0.309 nan 8.230 nan 0.000 0.522 50 S N -0.094 115.641 115.700 0.059 0.000 2.579 50 S HA 0.336 4.798 4.470 -0.014 0.000 0.275 50 S C -2.451 172.166 174.600 0.028 0.000 1.345 50 S CA -1.187 57.035 58.200 0.037 0.000 1.031 50 S CB -0.247 62.968 63.200 0.025 0.000 0.892 50 S HN -0.049 nan 8.310 nan 0.000 0.529 51 P HA 0.195 nan 4.420 nan 0.000 0.264 51 P C 1.176 178.478 177.300 0.003 0.000 1.183 51 P CA 1.316 64.425 63.100 0.015 0.000 0.763 51 P CB -0.016 31.692 31.700 0.013 0.000 0.807 52 G N 1.563 110.361 108.800 -0.004 0.000 2.225 52 G HA2 -0.271 3.681 3.960 -0.014 0.000 0.254 52 G HA3 -0.271 3.681 3.960 -0.014 0.000 0.254 52 G C 0.495 175.381 174.900 -0.023 0.000 0.988 52 G CA 0.389 45.481 45.100 -0.014 0.000 0.625 52 G HN 0.844 nan 8.290 nan 0.000 0.527 53 S N 0.353 116.040 115.700 -0.021 0.000 2.587 53 S HA 0.649 5.111 4.470 -0.014 0.000 0.260 53 S C 1.826 176.385 174.600 -0.068 0.000 1.353 53 S CA 0.622 58.801 58.200 -0.035 0.000 0.995 53 S CB 1.429 64.615 63.200 -0.023 0.000 0.912 53 S HN 1.752 nan 8.310 nan 0.000 0.568 54 A N 1.587 124.356 122.820 -0.085 0.000 1.855 54 A HA 0.120 4.431 4.320 -0.014 0.000 0.215 54 A C -0.191 177.274 177.584 -0.200 0.000 1.191 54 A CA 1.269 53.239 52.037 -0.112 0.000 0.613 54 A CB -2.148 16.797 19.000 -0.092 0.000 0.829 54 A HN 0.735 nan 8.150 nan 0.000 0.442 55 P HA -0.108 nan 4.420 nan 0.000 0.216 55 P C 1.646 178.541 177.300 -0.675 0.000 1.150 55 P CA 1.385 64.098 63.100 -0.645 0.000 0.837 55 P CB -0.259 30.914 31.700 -0.879 0.000 0.786 56 V N 0.628 120.335 119.914 -0.345 0.000 2.287 56 V HA -0.274 3.837 4.120 -0.014 0.000 0.248 56 V C 2.352 178.394 176.094 -0.087 0.000 1.053 56 V CA 2.013 64.234 62.300 -0.131 0.000 1.027 56 V CB -1.148 30.668 31.823 -0.011 0.000 0.646 56 V HN 0.173 nan 8.190 nan 0.000 0.447 57 K N -0.324 120.020 120.400 -0.095 0.000 2.057 57 K HA -0.159 4.152 4.320 -0.014 0.000 0.207 57 K C 2.296 178.856 176.600 -0.067 0.000 1.049 57 K CA 1.055 57.305 56.287 -0.063 0.000 0.931 57 K CB -0.211 32.255 32.500 -0.058 0.000 0.714 57 K HN 0.265 nan 8.250 nan 0.000 0.440 58 K N 0.412 120.746 120.400 -0.111 0.000 2.025 58 K HA -0.139 4.173 4.320 -0.014 0.000 0.207 58 K C 2.066 178.642 176.600 -0.040 0.000 1.049 58 K CA 1.519 57.754 56.287 -0.087 0.000 0.933 58 K CB -0.758 31.668 32.500 -0.124 0.000 0.714 58 K HN 0.255 nan 8.250 nan 0.000 0.438 59 H N 0.072 119.048 119.070 -0.157 0.000 2.421 59 H HA -0.036 4.512 4.556 -0.014 0.000 0.298 59 H C 1.832 177.206 175.328 0.076 0.000 1.087 59 H CA 1.924 57.978 56.048 0.010 0.000 1.330 59 H CB -0.356 29.493 29.762 0.145 0.000 1.388 59 H HN 0.283 nan 8.280 nan 0.000 0.526 60 G N 0.593 109.392 108.800 -0.001 0.000 2.422 60 G HA2 -0.292 3.659 3.960 -0.014 0.000 0.218 60 G HA3 -0.292 3.659 3.960 -0.014 0.000 0.218 60 G C 1.688 176.570 174.900 -0.030 0.000 1.146 60 G CA 0.736 45.826 45.100 -0.016 0.000 0.769 60 G HN 0.407 nan 8.290 nan 0.000 0.547 61 K N 0.289 120.671 120.400 -0.029 0.000 2.097 61 K HA -0.088 4.223 4.320 -0.014 0.000 0.205 61 K C 2.374 178.963 176.600 -0.020 0.000 1.050 61 K CA 1.698 57.978 56.287 -0.010 0.000 0.938 61 K CB -0.536 31.959 32.500 -0.009 0.000 0.718 61 K HN 0.263 nan 8.250 nan 0.000 0.442 62 T N 1.289 115.799 114.554 -0.073 0.000 2.708 62 T HA -0.108 4.234 4.350 -0.014 0.000 0.266 62 T C 1.987 176.633 174.700 -0.090 0.000 1.037 62 T CA 1.573 63.621 62.100 -0.086 0.000 1.146 62 T CB -0.220 68.572 68.868 -0.127 0.000 0.865 62 T HN 0.017 nan 8.240 nan 0.000 0.435 63 V N 1.879 121.693 119.914 -0.166 0.000 2.255 63 V HA -0.198 3.914 4.120 -0.014 0.000 0.247 63 V C 2.579 178.684 176.094 0.020 0.000 1.051 63 V CA 1.532 63.799 62.300 -0.055 0.000 1.018 63 V CB -0.568 31.250 31.823 -0.007 0.000 0.641 63 V HN 0.455 nan 8.190 nan 0.000 0.445 64 M N 0.324 119.953 119.600 0.048 0.000 2.319 64 M HA 0.021 4.493 4.480 -0.014 0.000 0.265 64 M C 2.270 178.666 176.300 0.159 0.000 1.068 64 M CA 1.717 57.099 55.300 0.137 0.000 1.118 64 M CB -1.593 31.110 32.600 0.171 0.000 1.395 64 M HN 0.464 nan 8.290 nan 0.000 0.435 65 G N -0.612 108.248 108.800 0.099 0.000 2.421 65 G HA2 -0.152 3.799 3.960 -0.014 0.000 0.217 65 G HA3 -0.152 3.799 3.960 -0.014 0.000 0.217 65 G C 1.755 176.683 174.900 0.047 0.000 1.143 65 G CA 1.133 46.291 45.100 0.095 0.000 0.784 65 G HN 0.500 nan 8.290 nan 0.000 0.541 66 S N -0.318 115.399 115.700 0.028 0.000 2.387 66 S HA -0.044 4.417 4.470 -0.014 0.000 0.226 66 S C 2.469 177.051 174.600 -0.030 0.000 1.026 66 S CA 1.231 59.435 58.200 0.007 0.000 0.972 66 S CB -0.166 63.049 63.200 0.024 0.000 0.814 66 S HN 0.087 nan 8.310 nan 0.000 0.477 67 V N 2.558 122.456 119.914 -0.028 0.000 2.343 67 V HA -0.132 3.980 4.120 -0.014 0.000 0.247 67 V C 2.963 178.856 176.094 -0.335 0.000 1.051 67 V CA 1.649 63.899 62.300 -0.084 0.000 1.036 67 V CB -1.581 30.242 31.823 -0.001 0.000 0.654 67 V HN 0.622 nan 8.190 nan 0.000 0.451 68 A N 1.184 123.773 122.820 -0.385 0.000 1.894 68 A HA -0.333 3.979 4.320 -0.014 0.000 0.220 68 A C 2.200 179.621 177.584 -0.271 0.000 1.237 68 A CA 2.474 54.278 52.037 -0.389 0.000 0.660 68 A CB -0.693 18.412 19.000 0.175 0.000 0.835 68 A HN 0.737 nan 8.150 nan 0.000 0.461 69 E N 0.047 120.181 120.200 -0.110 0.000 2.153 69 E HA -0.098 4.243 4.350 -0.014 0.000 0.194 69 E C 2.073 178.624 176.600 -0.082 0.000 0.988 69 E CA 1.253 57.609 56.400 -0.074 0.000 0.811 69 E CB -0.655 29.029 29.700 -0.026 0.000 0.746 69 E HN 0.613 nan 8.360 nan 0.000 0.466 70 A N 1.811 124.589 122.820 -0.070 0.000 1.929 70 A HA -0.024 4.287 4.320 -0.014 0.000 0.216 70 A C 2.603 180.207 177.584 0.033 0.000 1.176 70 A CA 1.058 53.108 52.037 0.022 0.000 0.628 70 A CB -0.635 18.397 19.000 0.054 0.000 0.816 70 A HN 0.134 nan 8.150 nan 0.000 0.444 71 V N -0.122 119.693 119.914 -0.165 0.000 2.287 71 V HA -0.261 3.850 4.120 -0.014 0.000 0.248 71 V C 2.776 178.731 176.094 -0.232 0.000 1.053 71 V CA 2.393 64.456 62.300 -0.395 0.000 1.027 71 V CB -0.969 30.333 31.823 -0.868 0.000 0.646 71 V HN 0.551 nan 8.190 nan 0.000 0.447 72 S N -0.899 114.689 115.700 -0.186 0.000 2.374 72 S HA -0.207 4.255 4.470 -0.014 0.000 0.227 72 S C 1.624 176.193 174.600 -0.052 0.000 1.037 72 S CA 1.500 59.649 58.200 -0.086 0.000 1.024 72 S CB -0.231 62.939 63.200 -0.051 0.000 0.861 72 S HN 0.567 nan 8.310 nan 0.000 0.456 73 K N 0.606 120.981 120.400 -0.042 0.000 2.576 73 K HA 0.330 4.641 4.320 -0.014 0.000 0.209 73 K C 0.878 177.484 176.600 0.010 0.000 1.049 73 K CA -0.142 56.137 56.287 -0.013 0.000 1.140 73 K CB 0.071 32.566 32.500 -0.009 0.000 0.871 73 K HN 0.316 nan 8.250 nan 0.000 0.479 74 I N 1.285 121.860 120.570 0.010 0.000 3.164 74 I HA -0.216 3.946 4.170 -0.014 0.000 0.278 74 I C 0.588 176.734 176.117 0.048 0.000 1.320 74 I CA 1.133 62.468 61.300 0.059 0.000 1.422 74 I CB 0.173 38.177 38.000 0.007 0.000 1.066 74 I HN 0.224 nan 8.210 nan 0.000 0.503 75 D N -0.023 120.391 120.400 0.024 0.000 2.324 75 D HA -0.032 4.599 4.640 -0.014 0.000 0.212 75 D C 0.341 176.655 176.300 0.023 0.000 0.984 75 D CA 0.555 54.568 54.000 0.020 0.000 0.885 75 D CB 0.206 41.012 40.800 0.010 0.000 0.996 75 D HN 0.272 nan 8.370 nan 0.000 0.505 76 D N 0.516 120.928 120.400 0.020 0.000 2.634 76 D HA 0.196 4.828 4.640 -0.014 0.000 0.318 76 D C 1.442 177.751 176.300 0.015 0.000 1.226 76 D CA -0.184 53.826 54.000 0.017 0.000 0.899 76 D CB 0.169 40.975 40.800 0.009 0.000 1.025 76 D HN -0.086 nan 8.370 nan 0.000 0.501 77 L N 0.025 121.263 121.223 0.024 0.000 2.081 77 L HA -0.203 4.128 4.340 -0.014 0.000 0.212 77 L C 2.090 178.950 176.870 -0.017 0.000 1.080 77 L CA 1.372 56.217 54.840 0.008 0.000 0.754 77 L CB -0.577 41.486 42.059 0.006 0.000 0.893 77 L HN 0.287 nan 8.230 nan 0.000 0.433 78 T N -0.746 113.805 114.554 -0.005 0.000 2.607 78 T HA -0.153 4.189 4.350 -0.014 0.000 0.267 78 T C 0.721 175.401 174.700 -0.032 0.000 1.049 78 T CA 1.212 63.297 62.100 -0.025 0.000 1.162 78 T CB -0.438 68.425 68.868 -0.008 0.000 0.863 78 T HN 0.263 nan 8.240 nan 0.000 0.424 79 N N 0.872 119.561 118.700 -0.017 0.000 2.420 79 N HA 0.508 5.240 4.740 -0.014 0.000 0.249 79 N C 0.856 176.358 175.510 -0.014 0.000 1.033 79 N CA 0.472 53.513 53.050 -0.015 0.000 0.944 79 N CB 1.243 39.726 38.487 -0.007 0.000 1.113 79 N HN 0.455 nan 8.380 nan 0.000 0.502 80 G N 0.467 109.257 108.800 -0.018 0.000 2.905 80 G HA2 -0.203 3.749 3.960 -0.014 0.000 0.196 80 G HA3 -0.203 3.749 3.960 -0.014 0.000 0.196 80 G C 0.215 175.096 174.900 -0.031 0.000 1.044 80 G CA -0.239 44.850 45.100 -0.019 0.000 0.778 80 G HN 0.387 nan 8.290 nan 0.000 0.474 81 L N 0.304 121.499 121.223 -0.048 0.000 2.902 81 L HA 0.568 4.899 4.340 -0.014 0.000 0.254 81 L C 2.208 179.035 176.870 -0.071 0.000 1.115 81 L CA 0.961 55.757 54.840 -0.072 0.000 0.947 81 L CB -0.293 41.694 42.059 -0.121 0.000 1.369 81 L HN 0.278 nan 8.230 nan 0.000 0.538 82 L N 0.161 121.345 121.223 -0.065 0.000 2.021 82 L HA -0.340 3.992 4.340 -0.014 0.000 0.215 82 L C 2.610 179.460 176.870 -0.034 0.000 1.074 82 L CA 2.416 57.218 54.840 -0.064 0.000 0.760 82 L CB -0.292 41.739 42.059 -0.046 0.000 0.889 82 L HN 0.554 nan 8.230 nan 0.000 0.433 83 T N -0.779 113.769 114.554 -0.010 0.000 2.602 83 T HA -0.332 4.009 4.350 -0.014 0.000 0.264 83 T C 1.691 176.408 174.700 0.028 0.000 1.085 83 T CA 2.533 64.641 62.100 0.012 0.000 1.164 83 T CB -0.597 68.281 68.868 0.016 0.000 0.860 83 T HN 0.430 nan 8.240 nan 0.000 0.442 84 L N 0.590 121.833 121.223 0.035 0.000 2.418 84 L HA 0.124 4.455 4.340 -0.014 0.000 0.218 84 L C 3.071 180.016 176.870 0.126 0.000 1.125 84 L CA 0.854 55.770 54.840 0.127 0.000 0.835 84 L CB -0.561 41.572 42.059 0.123 0.000 0.953 84 L HN 0.382 nan 8.230 nan 0.000 0.454 85 S N 0.457 116.132 115.700 -0.042 0.000 2.355 85 S HA -0.222 4.240 4.470 -0.014 0.000 0.222 85 S C 1.897 176.432 174.600 -0.108 0.000 1.031 85 S CA 1.669 59.775 58.200 -0.156 0.000 0.993 85 S CB 0.103 63.146 63.200 -0.262 0.000 0.859 85 S HN 0.486 nan 8.310 nan 0.000 0.453 86 E N 0.605 120.789 120.200 -0.026 0.000 2.051 86 E HA -0.146 4.196 4.350 -0.014 0.000 0.192 86 E C 1.974 178.628 176.600 0.090 0.000 0.991 86 E CA 1.365 57.811 56.400 0.077 0.000 0.799 86 E CB -0.573 29.194 29.700 0.111 0.000 0.748 86 E HN 0.411 nan 8.360 nan 0.000 0.449 87 L N 0.444 121.693 121.223 0.042 0.000 1.963 87 L HA -0.258 4.073 4.340 -0.014 0.000 0.220 87 L C 2.085 178.917 176.870 -0.062 0.000 1.076 87 L CA 2.522 57.339 54.840 -0.039 0.000 0.772 87 L CB -0.885 41.103 42.059 -0.118 0.000 0.892 87 L HN 0.319 nan 8.230 nan 0.000 0.435 88 H N -1.519 117.559 119.070 0.013 0.000 2.403 88 H HA 0.175 4.723 4.556 -0.013 0.000 0.298 88 H C 1.909 177.243 175.328 0.010 0.000 1.059 88 H CA 1.275 57.348 56.048 0.043 0.000 1.363 88 H CB -0.057 29.814 29.762 0.181 0.000 1.410 88 H HN 0.508 nan 8.280 nan 0.000 0.528 89 A N -0.762 122.045 122.820 -0.022 0.000 1.973 89 A HA 0.114 4.425 4.320 -0.014 0.000 0.210 89 A C 1.798 179.371 177.584 -0.020 0.000 1.200 89 A CA 0.149 52.017 52.037 -0.282 0.000 0.707 89 A CB -0.335 18.010 19.000 -1.092 0.000 0.862 89 A HN 0.311 nan 8.150 nan 0.000 0.461 90 F N -0.736 119.204 119.950 -0.017 0.000 2.104 90 F HA -0.071 4.448 4.527 -0.013 0.000 0.288 90 F C 2.799 178.610 175.800 0.018 0.000 1.107 90 F CA 1.265 59.273 58.000 0.015 0.000 1.208 90 F CB 0.074 39.067 39.000 -0.013 0.000 1.033 90 F HN 0.164 nan 8.300 nan 0.000 0.478 91 Q N 0.614 120.539 119.800 0.208 0.000 1.969 91 Q HA -0.059 4.273 4.340 -0.014 0.000 0.198 91 Q C 1.968 178.007 176.000 0.065 0.000 0.978 91 Q CA 1.496 57.352 55.803 0.087 0.000 0.830 91 Q CB -0.417 28.338 28.738 0.028 0.000 0.896 91 Q HN 0.360 nan 8.270 nan 0.000 0.431 92 L N 0.087 121.334 121.223 0.041 0.000 2.478 92 L HA 0.087 4.419 4.340 -0.014 0.000 0.223 92 L C 0.125 177.076 176.870 0.135 0.000 1.140 92 L CA 0.015 54.881 54.840 0.043 0.000 0.842 92 L CB -0.144 41.890 42.059 -0.041 0.000 0.953 92 L HN 0.211 nan 8.230 nan 0.000 0.452 93 R N -0.034 120.570 120.500 0.173 0.000 3.405 93 R HA -0.149 4.183 4.340 -0.014 0.000 0.258 93 R C -0.276 176.182 176.300 0.263 0.000 1.030 93 R CA 0.205 56.446 56.100 0.235 0.000 0.691 93 R CB -2.682 27.724 30.300 0.176 0.000 1.093 93 R HN 0.141 nan 8.270 nan 0.000 0.448 94 V N 1.748 121.776 119.914 0.190 0.000 2.509 94 V HA -0.072 4.039 4.120 -0.014 0.000 0.297 94 V C 1.424 177.564 176.094 0.078 0.000 1.014 94 V CA 0.192 62.466 62.300 -0.044 0.000 1.127 94 V CB 0.616 32.184 31.823 -0.426 0.000 0.925 94 V HN 0.177 nan 8.190 nan 0.000 0.480 95 D N 8.761 129.204 120.400 0.072 0.000 2.472 95 D HA 0.001 4.633 4.640 -0.014 0.000 0.248 95 D C -1.043 175.239 176.300 -0.030 0.000 1.174 95 D CA -1.104 52.917 54.000 0.035 0.000 0.883 95 D CB 1.653 42.498 40.800 0.076 0.000 1.149 95 D HN 0.331 nan 8.370 nan 0.000 0.488 96 P HA -0.195 nan 4.420 nan 0.000 0.218 96 P C 1.118 178.510 177.300 0.153 0.000 1.148 96 P CA 1.020 64.308 63.100 0.313 0.000 0.822 96 P CB 0.108 31.925 31.700 0.195 0.000 0.784 97 A N 0.939 123.788 122.820 0.048 0.000 2.009 97 A HA -0.247 4.064 4.320 -0.014 0.000 0.222 97 A C 2.083 179.648 177.584 -0.031 0.000 1.175 97 A CA 2.029 54.079 52.037 0.021 0.000 0.651 97 A CB -1.314 17.693 19.000 0.013 0.000 0.815 97 A HN 0.223 nan 8.150 nan 0.000 0.459 98 N N -1.255 117.363 118.700 -0.137 0.000 2.457 98 N HA -0.022 4.710 4.740 -0.014 0.000 0.180 98 N C 1.145 176.524 175.510 -0.219 0.000 1.050 98 N CA 0.823 53.748 53.050 -0.208 0.000 0.906 98 N CB -0.415 37.905 38.487 -0.279 0.000 0.968 98 N HN 0.498 nan 8.380 nan 0.000 0.445 99 F N 2.543 122.474 119.950 -0.033 0.000 2.134 99 F HA -0.128 4.390 4.527 -0.014 0.000 0.299 99 F C 2.363 178.148 175.800 -0.025 0.000 1.097 99 F CA 1.091 59.066 58.000 -0.042 0.000 1.264 99 F CB -0.291 38.682 39.000 -0.044 0.000 1.001 99 F HN 0.113 nan 8.300 nan 0.000 0.479 100 K N 0.369 120.846 120.400 0.128 0.000 2.288 100 K HA -0.051 4.261 4.320 -0.014 0.000 0.201 100 K C 1.957 178.575 176.600 0.030 0.000 1.048 100 K CA 1.453 57.792 56.287 0.087 0.000 0.956 100 K CB -0.708 31.841 32.500 0.080 0.000 0.746 100 K HN 0.290 nan 8.250 nan 0.000 0.461 101 I N 1.321 121.846 120.570 -0.075 0.000 2.226 101 I HA -0.251 3.910 4.170 -0.014 0.000 0.245 101 I C 2.369 178.421 176.117 -0.108 0.000 1.100 101 I CA 0.674 61.832 61.300 -0.237 0.000 1.374 101 I CB -0.205 37.527 38.000 -0.446 0.000 1.057 101 I HN 0.085 nan 8.210 nan 0.000 0.413 102 L N 0.699 121.903 121.223 -0.032 0.000 2.056 102 L HA -0.164 4.167 4.340 -0.014 0.000 0.207 102 L C 2.747 179.654 176.870 0.061 0.000 1.078 102 L CA 2.153 57.009 54.840 0.027 0.000 0.749 102 L CB -0.693 41.405 42.059 0.065 0.000 0.901 102 L HN 0.335 nan 8.230 nan 0.000 0.433 103 S N -2.127 113.627 115.700 0.090 0.000 2.402 103 S HA -0.263 4.199 4.470 -0.014 0.000 0.229 103 S C 2.088 176.762 174.600 0.122 0.000 1.021 103 S CA 1.040 59.306 58.200 0.109 0.000 0.974 103 S CB -0.956 62.316 63.200 0.120 0.000 0.800 103 S HN 0.705 nan 8.310 nan 0.000 0.484 104 H N 2.549 121.647 119.070 0.046 0.000 2.352 104 H HA 0.039 4.586 4.556 -0.015 0.000 0.299 104 H C 2.049 177.412 175.328 0.059 0.000 1.097 104 H CA 2.098 58.181 56.048 0.059 0.000 1.311 104 H CB -0.445 29.342 29.762 0.041 0.000 1.377 104 H HN 0.348 nan 8.280 nan 0.000 0.504 105 N N 0.022 118.649 118.700 -0.122 0.000 2.270 105 N HA -0.110 4.621 4.740 -0.014 0.000 0.181 105 N C 2.090 177.544 175.510 -0.093 0.000 1.016 105 N CA 0.846 53.821 53.050 -0.126 0.000 0.870 105 N CB -0.148 38.351 38.487 0.021 0.000 0.979 105 N HN 0.330 nan 8.380 nan 0.000 0.431 106 L N 1.126 122.330 121.223 -0.033 0.000 1.963 106 L HA -0.244 4.088 4.340 -0.014 0.000 0.220 106 L C 2.478 179.309 176.870 -0.066 0.000 1.076 106 L CA 1.438 56.277 54.840 -0.003 0.000 0.772 106 L CB -0.610 41.487 42.059 0.063 0.000 0.892 106 L HN 0.174 nan 8.230 nan 0.000 0.435 107 L N -1.332 119.840 121.223 -0.086 0.000 2.042 107 L HA -0.168 4.164 4.340 -0.014 0.000 0.210 107 L C 2.238 178.894 176.870 -0.356 0.000 1.076 107 L CA 1.743 56.457 54.840 -0.211 0.000 0.749 107 L CB -0.649 41.374 42.059 -0.060 0.000 0.893 107 L HN 0.013 nan 8.230 nan 0.000 0.432 108 V N -0.579 119.167 119.914 -0.280 0.000 2.343 108 V HA -0.254 3.857 4.120 -0.014 0.000 0.247 108 V C 2.564 178.551 176.094 -0.179 0.000 1.051 108 V CA 1.718 63.885 62.300 -0.221 0.000 1.036 108 V CB -0.456 31.233 31.823 -0.223 0.000 0.654 108 V HN 0.424 nan 8.190 nan 0.000 0.451 109 V N -0.353 119.473 119.914 -0.146 0.000 2.307 109 V HA -0.235 3.877 4.120 -0.014 0.000 0.245 109 V C 2.311 178.357 176.094 -0.079 0.000 1.045 109 V CA 1.858 64.108 62.300 -0.085 0.000 1.024 109 V CB -0.532 31.270 31.823 -0.036 0.000 0.651 109 V HN 0.419 nan 8.190 nan 0.000 0.449 110 L N 0.288 121.435 121.223 -0.127 0.000 1.990 110 L HA -0.238 4.094 4.340 -0.014 0.000 0.213 110 L C 2.743 179.486 176.870 -0.212 0.000 1.072 110 L CA 1.979 56.769 54.840 -0.083 0.000 0.755 110 L CB -0.854 41.123 42.059 -0.137 0.000 0.889 110 L HN 0.372 nan 8.230 nan 0.000 0.432 111 A N -1.110 121.336 122.820 -0.623 0.000 1.933 111 A HA -0.262 4.050 4.320 -0.014 0.000 0.218 111 A C 2.256 179.810 177.584 -0.049 0.000 1.175 111 A CA 1.637 53.480 52.037 -0.324 0.000 0.628 111 A CB -0.550 18.338 19.000 -0.186 0.000 0.814 111 A HN 0.503 nan 8.150 nan 0.000 0.444 112 Q N -1.002 118.753 119.800 -0.075 0.000 2.124 112 Q HA -0.225 4.107 4.340 -0.014 0.000 0.202 112 Q C 2.047 177.997 176.000 -0.084 0.000 0.977 112 Q CA 1.846 57.619 55.803 -0.050 0.000 0.850 112 Q CB -0.056 28.648 28.738 -0.056 0.000 0.901 112 Q HN 0.811 nan 8.270 nan 0.000 0.429 113 Q N -1.632 118.103 119.800 -0.108 0.000 2.376 113 Q HA 0.042 4.374 4.340 -0.014 0.000 0.206 113 Q C -0.342 175.290 176.000 -0.614 0.000 0.921 113 Q CA 0.240 55.843 55.803 -0.333 0.000 0.911 113 Q CB 0.688 29.198 28.738 -0.379 0.000 1.032 113 Q HN 0.183 nan 8.270 nan 0.000 0.510 114 F N -0.067 119.887 119.950 0.006 0.000 2.577 114 F HA 0.280 4.799 4.527 -0.014 0.000 0.342 114 F C -1.894 173.969 175.800 0.105 0.000 1.479 114 F CA -1.922 56.116 58.000 0.064 0.000 1.110 114 F CB 1.182 40.257 39.000 0.125 0.000 1.306 114 F HN -0.027 nan 8.300 nan 0.000 0.554 115 P HA -0.184 nan 4.420 nan 0.000 0.215 115 P C 0.774 178.182 177.300 0.179 0.000 1.157 115 P CA 1.670 64.870 63.100 0.168 0.000 0.868 115 P CB 0.176 31.929 31.700 0.088 0.000 0.788 116 N N 0.261 119.046 118.700 0.142 0.000 2.225 116 N HA -0.233 4.499 4.740 -0.014 0.000 0.198 116 N C 1.285 176.885 175.510 0.149 0.000 0.959 116 N CA 2.230 55.359 53.050 0.132 0.000 0.915 116 N CB -0.825 37.749 38.487 0.146 0.000 1.072 116 N HN 0.291 nan 8.380 nan 0.000 0.620 117 D N -1.282 119.251 120.400 0.221 0.000 2.389 117 D HA 0.032 4.664 4.640 -0.014 0.000 0.206 117 D C -0.221 176.184 176.300 0.176 0.000 1.055 117 D CA -0.027 54.093 54.000 0.199 0.000 0.856 117 D CB 0.143 41.112 40.800 0.281 0.000 0.957 117 D HN 0.211 nan 8.370 nan 0.000 0.509 118 F N 3.408 123.382 119.950 0.040 0.000 2.669 118 F HA 0.048 4.569 4.527 -0.011 0.000 0.353 118 F C 0.924 176.715 175.800 -0.015 0.000 1.192 118 F CA -0.554 57.421 58.000 -0.041 0.000 1.317 118 F CB -0.146 38.860 39.000 0.010 0.000 1.652 118 F HN -0.263 nan 8.300 nan 0.000 0.608 119 T N 0.439 114.879 114.554 -0.190 0.000 2.903 119 T HA 0.063 4.405 4.350 -0.014 0.000 0.314 119 T C -1.507 173.018 174.700 -0.292 0.000 1.078 119 T CA -1.384 60.609 62.100 -0.179 0.000 1.114 119 T CB 0.939 69.737 68.868 -0.117 0.000 0.987 119 T HN 0.148 nan 8.240 nan 0.000 0.548 120 P HA -0.133 nan 4.420 nan 0.000 0.218 120 P C 1.295 178.467 177.300 -0.214 0.000 1.146 120 P CA 1.249 64.235 63.100 -0.190 0.000 0.813 120 P CB 0.036 31.657 31.700 -0.133 0.000 0.778 121 E N -0.847 119.244 120.200 -0.182 0.000 2.112 121 E HA -0.049 4.292 4.350 -0.014 0.000 0.190 121 E C 2.015 178.506 176.600 -0.182 0.000 0.979 121 E CA 0.760 57.072 56.400 -0.148 0.000 0.814 121 E CB -0.732 28.905 29.700 -0.104 0.000 0.762 121 E HN 0.083 nan 8.360 nan 0.000 0.460 122 V N 1.644 121.397 119.914 -0.269 0.000 2.295 122 V HA -0.296 3.816 4.120 -0.014 0.000 0.246 122 V C 2.394 178.249 176.094 -0.399 0.000 1.049 122 V CA 2.256 64.339 62.300 -0.362 0.000 1.024 122 V CB -0.767 30.766 31.823 -0.482 0.000 0.648 122 V HN 0.389 nan 8.190 nan 0.000 0.447 123 H N -0.497 118.111 119.070 -0.770 0.000 2.319 123 H HA -0.205 4.344 4.556 -0.011 0.000 0.297 123 H C 2.438 177.654 175.328 -0.186 0.000 1.097 123 H CA 1.861 57.524 56.048 -0.642 0.000 1.285 123 H CB 0.075 29.395 29.762 -0.737 0.000 1.368 123 H HN 0.255 nan 8.280 nan 0.000 0.495 124 V N -0.217 119.667 119.914 -0.050 0.000 2.332 124 V HA -0.252 3.860 4.120 -0.014 0.000 0.248 124 V C 2.151 178.268 176.094 0.038 0.000 1.055 124 V CA 2.464 64.745 62.300 -0.031 0.000 1.038 124 V CB -0.557 31.216 31.823 -0.084 0.000 0.651 124 V HN 0.465 nan 8.190 nan 0.000 0.450 125 S N -0.480 115.229 115.700 0.015 0.000 2.371 125 S HA -0.109 4.353 4.470 -0.014 0.000 0.224 125 S C 1.859 176.548 174.600 0.148 0.000 1.029 125 S CA 1.988 60.219 58.200 0.052 0.000 0.978 125 S CB -0.359 62.844 63.200 0.005 0.000 0.833 125 S HN 0.668 nan 8.310 nan 0.000 0.466 126 M N 1.212 120.912 119.600 0.168 0.000 2.117 126 M HA -0.173 4.298 4.480 -0.014 0.000 0.262 126 M C 1.882 178.390 176.300 0.348 0.000 1.065 126 M CA 1.742 57.239 55.300 0.328 0.000 1.114 126 M CB -0.315 32.522 32.600 0.394 0.000 1.361 126 M HN 0.163 nan 8.290 nan 0.000 0.408 127 D N 0.290 120.871 120.400 0.302 0.000 2.116 127 D HA -0.192 4.439 4.640 -0.014 0.000 0.193 127 D C 1.755 178.164 176.300 0.182 0.000 0.998 127 D CA 1.650 55.805 54.000 0.258 0.000 0.836 127 D CB 0.036 40.993 40.800 0.262 0.000 0.951 127 D HN 0.327 nan 8.370 nan 0.000 0.449 128 K N -0.845 119.649 120.400 0.156 0.000 2.057 128 K HA -0.146 4.166 4.320 -0.014 0.000 0.207 128 K C 2.141 178.820 176.600 0.132 0.000 1.049 128 K CA 0.883 57.234 56.287 0.108 0.000 0.931 128 K CB -0.379 32.169 32.500 0.080 0.000 0.714 128 K HN 0.188 nan 8.250 nan 0.000 0.440 129 F N 2.133 122.113 119.950 0.050 0.000 2.095 129 F HA -0.193 4.324 4.527 -0.016 0.000 0.298 129 F C 1.791 177.614 175.800 0.039 0.000 1.104 129 F CA 1.408 59.433 58.000 0.041 0.000 1.232 129 F CB -0.352 38.684 39.000 0.060 0.000 0.987 129 F HN -0.110 nan 8.300 nan 0.000 0.475 130 L N -0.563 120.641 121.223 -0.031 0.000 2.083 130 L HA -0.229 4.103 4.340 -0.014 0.000 0.209 130 L C 2.476 179.271 176.870 -0.124 0.000 1.083 130 L CA 1.454 56.204 54.840 -0.150 0.000 0.752 130 L CB -0.894 41.199 42.059 0.057 0.000 0.899 130 L HN 0.118 nan 8.230 nan 0.000 0.433 131 S N 0.134 115.817 115.700 -0.030 0.000 2.382 131 S HA -0.140 4.322 4.470 -0.014 0.000 0.228 131 S C 1.951 176.540 174.600 -0.018 0.000 1.027 131 S CA 1.081 59.279 58.200 -0.004 0.000 0.991 131 S CB -0.308 62.906 63.200 0.023 0.000 0.823 131 S HN 0.215 nan 8.310 nan 0.000 0.469 132 L N 1.240 122.424 121.223 -0.065 0.000 2.042 132 L HA -0.101 4.230 4.340 -0.014 0.000 0.210 132 L C 2.400 179.211 176.870 -0.099 0.000 1.076 132 L CA 0.922 55.734 54.840 -0.046 0.000 0.749 132 L CB -0.558 41.470 42.059 -0.051 0.000 0.893 132 L HN 0.285 nan 8.230 nan 0.000 0.432 133 L N -0.375 120.671 121.223 -0.294 0.000 1.994 133 L HA -0.196 4.136 4.340 -0.014 0.000 0.208 133 L C 2.760 179.437 176.870 -0.322 0.000 1.071 133 L CA 2.499 57.125 54.840 -0.357 0.000 0.745 133 L CB -1.575 40.160 42.059 -0.540 0.000 0.892 133 L HN 0.415 nan 8.230 nan 0.000 0.431 134 S N -0.184 115.350 115.700 -0.278 0.000 2.368 134 S HA -0.344 4.118 4.470 -0.014 0.000 0.226 134 S C 2.040 176.487 174.600 -0.256 0.000 1.044 134 S CA 2.195 60.190 58.200 -0.342 0.000 1.062 134 S CB -1.434 61.710 63.200 -0.094 0.000 0.931 134 S HN 0.720 nan 8.310 nan 0.000 0.440 135 W N 1.915 123.078 121.300 -0.229 0.000 2.318 135 W HA -0.192 4.465 4.660 -0.006 0.000 0.313 135 W C 2.159 178.555 176.519 -0.206 0.000 1.221 135 W CA 1.984 59.229 57.345 -0.166 0.000 1.266 135 W CB -0.571 28.822 29.460 -0.111 0.000 1.150 135 W HN 0.393 nan 8.180 nan 0.000 0.496 136 S N 1.256 116.868 115.700 -0.147 0.000 2.368 136 S HA -0.189 4.272 4.470 -0.014 0.000 0.225 136 S C 1.826 176.194 174.600 -0.387 0.000 1.030 136 S CA 1.624 59.677 58.200 -0.246 0.000 0.999 136 S CB -0.712 62.407 63.200 -0.136 0.000 0.844 136 S HN 0.266 nan 8.310 nan 0.000 0.459 137 L N 1.187 122.109 121.223 -0.502 0.000 2.456 137 L HA 0.020 4.351 4.340 -0.014 0.000 0.224 137 L C 2.325 178.767 176.870 -0.714 0.000 1.148 137 L CA 0.656 55.108 54.840 -0.647 0.000 0.825 137 L CB -0.328 41.103 42.059 -1.046 0.000 0.937 137 L HN 0.303 nan 8.230 nan 0.000 0.450 138 S N -0.553 114.760 115.700 -0.644 0.000 2.562 138 S HA -0.126 4.336 4.470 -0.014 0.000 0.221 138 S C 1.805 176.062 174.600 -0.571 0.000 0.975 138 S CA 0.412 58.260 58.200 -0.587 0.000 0.918 138 S CB -0.027 62.960 63.200 -0.356 0.000 0.772 138 S HN 0.470 nan 8.310 nan 0.000 0.531 139 E N 0.958 120.824 120.200 -0.556 0.000 2.085 139 E HA -0.153 4.188 4.350 -0.014 0.000 0.194 139 E C 0.835 177.184 176.600 -0.418 0.000 0.994 139 E CA 0.969 57.099 56.400 -0.449 0.000 0.801 139 E CB 0.007 29.500 29.700 -0.346 0.000 0.743 139 E HN 0.314 nan 8.360 nan 0.000 0.453 140 K N 0.096 120.174 120.400 -0.535 0.000 2.446 140 K HA 0.008 4.319 4.320 -0.014 0.000 0.203 140 K C 1.068 177.035 176.600 -1.055 0.000 1.027 140 K CA -0.096 55.740 56.287 -0.752 0.000 1.166 140 K CB 0.046 32.111 32.500 -0.725 0.000 0.869 140 K HN 0.251 nan 8.250 nan 0.000 0.504 141 Y N 1.902 121.851 120.300 -0.585 0.000 2.224 141 Y HA -0.208 4.333 4.550 -0.015 0.000 0.289 141 Y C 1.182 176.862 175.900 -0.366 0.000 1.146 141 Y CA 0.949 58.786 58.100 -0.438 0.000 1.182 141 Y CB 0.146 38.464 38.460 -0.237 0.000 0.983 141 Y HN 0.227 nan 8.280 nan 0.000 0.524 142 R N 0.000 120.419 120.500 -0.135 0.000 2.786 142 R HA 0.000 4.332 4.340 -0.014 0.000 0.208 142 R CA 0.000 56.092 56.100 -0.013 0.000 0.921 142 R CB 0.000 30.306 30.300 0.010 0.000 0.687 142 R HN 0.000 nan 8.270 nan 0.000 0.535