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 1pk0_1_E DATA FIRST_RESID 5 DATA SEQUENCE TEEQIAEFKE AFSLFDKDGD GTITTKELGT VMRSLGQNPT EAELQDMINE DATA SEQUENCE VDADGNGTID FPEFLTMMAR KMKDTDSEEE IREAFRVFDK DGNGYISAAE DATA SEQUENCE LRHVMTNLGE KLTDEEVDEM IREADIDGDG QVNYEEFVQM MTA 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.678 174.700 -0.037 0.000 1.109 5 T CA 0.000 62.087 62.100 -0.022 0.000 1.349 5 T CB 0.000 68.868 68.868 0.001 0.000 0.612 6 E N 2.038 122.220 120.200 -0.030 0.000 2.065 6 E HA -0.221 4.130 4.350 0.001 0.000 0.201 6 E C 1.799 178.367 176.600 -0.054 0.000 1.016 6 E CA 1.728 58.110 56.400 -0.030 0.000 0.818 6 E CB -0.020 29.667 29.700 -0.023 0.000 0.749 6 E HN 0.574 nan 8.360 nan 0.000 0.453 7 E N 0.367 120.528 120.200 -0.065 0.000 2.085 7 E HA -0.213 4.137 4.350 0.001 0.000 0.194 7 E C 2.270 178.763 176.600 -0.178 0.000 0.994 7 E CA 0.754 57.100 56.400 -0.091 0.000 0.801 7 E CB -0.003 29.652 29.700 -0.074 0.000 0.743 7 E HN 0.226 nan 8.360 nan 0.000 0.453 8 Q N 0.584 120.257 119.800 -0.212 0.000 1.935 8 Q HA -0.225 4.115 4.340 0.001 0.000 0.212 8 Q C 2.419 178.042 176.000 -0.628 0.000 1.008 8 Q CA 1.582 57.129 55.803 -0.426 0.000 0.868 8 Q CB -0.704 27.894 28.738 -0.232 0.000 0.946 8 Q HN 0.407 nan 8.270 nan 0.000 0.418 9 I N 0.751 121.173 120.570 -0.246 0.000 2.248 9 I HA -0.290 3.880 4.170 0.001 0.000 0.248 9 I C 2.417 178.523 176.117 -0.019 0.000 1.107 9 I CA 1.129 62.416 61.300 -0.021 0.000 1.373 9 I CB -0.592 37.448 38.000 0.066 0.000 1.055 9 I HN 0.116 nan 8.210 nan 0.000 0.418 10 A N 0.618 123.395 122.820 -0.072 0.000 1.933 10 A HA -0.212 4.108 4.320 0.001 0.000 0.218 10 A C 2.237 179.814 177.584 -0.012 0.000 1.175 10 A CA 1.697 53.721 52.037 -0.020 0.000 0.628 10 A CB -0.480 18.498 19.000 -0.035 0.000 0.814 10 A HN 0.485 nan 8.150 nan 0.000 0.444 11 E N -0.895 119.221 120.200 -0.140 0.000 2.028 11 E HA -0.130 4.221 4.350 0.001 0.000 0.191 11 E C 1.640 178.297 176.600 0.095 0.000 0.988 11 E CA 1.202 57.542 56.400 -0.100 0.000 0.799 11 E CB -0.335 29.204 29.700 -0.268 0.000 0.755 11 E HN 0.633 nan 8.360 nan 0.000 0.447 12 F N 1.601 121.657 119.950 0.177 0.000 2.250 12 F HA -0.148 4.379 4.527 0.001 0.000 0.301 12 F C 2.228 178.278 175.800 0.418 0.000 1.077 12 F CA 0.943 59.129 58.000 0.309 0.000 1.348 12 F CB -0.551 38.563 39.000 0.190 0.000 1.040 12 F HN -0.056 nan 8.300 nan 0.000 0.509 13 K N 0.190 120.867 120.400 0.461 0.000 2.116 13 K HA -0.125 4.195 4.320 0.001 0.000 0.203 13 K C 2.089 178.920 176.600 0.386 0.000 1.052 13 K CA 0.893 57.447 56.287 0.446 0.000 0.952 13 K CB 0.053 32.716 32.500 0.272 0.000 0.729 13 K HN -0.012 nan 8.250 nan 0.000 0.446 14 E N 0.663 121.022 120.200 0.266 0.000 2.023 14 E HA -0.201 4.150 4.350 0.001 0.000 0.196 14 E C 1.943 178.679 176.600 0.226 0.000 1.003 14 E CA 1.499 58.022 56.400 0.205 0.000 0.809 14 E CB -0.341 29.441 29.700 0.137 0.000 0.755 14 E HN 0.415 nan 8.360 nan 0.000 0.449 15 A N 0.580 123.544 122.820 0.240 0.000 1.877 15 A HA -0.165 4.155 4.320 0.001 0.000 0.216 15 A C 2.197 179.887 177.584 0.176 0.000 1.186 15 A CA 1.266 53.414 52.037 0.186 0.000 0.620 15 A CB -1.031 18.074 19.000 0.174 0.000 0.822 15 A HN 0.296 nan 8.150 nan 0.000 0.443 16 F N 1.180 121.171 119.950 0.068 0.000 2.087 16 F HA -0.251 4.277 4.527 0.001 0.000 0.299 16 F C 2.318 178.103 175.800 -0.025 0.000 1.100 16 F CA 2.032 59.966 58.000 -0.110 0.000 1.226 16 F CB 0.075 38.935 39.000 -0.232 0.000 0.983 16 F HN 0.204 nan 8.300 nan 0.000 0.479 17 S N 0.226 116.201 115.700 0.459 0.000 2.593 17 S HA 0.039 4.510 4.470 0.001 0.000 0.217 17 S C 1.784 176.509 174.600 0.208 0.000 0.966 17 S CA -0.040 58.382 58.200 0.370 0.000 0.914 17 S CB -0.104 63.314 63.200 0.364 0.000 0.776 17 S HN 0.376 nan 8.310 nan 0.000 0.523 18 L N -0.107 121.225 121.223 0.180 0.000 2.027 18 L HA 0.154 4.494 4.340 0.001 0.000 0.206 18 L C 0.098 177.049 176.870 0.135 0.000 1.074 18 L CA 1.208 56.130 54.840 0.137 0.000 0.745 18 L CB 0.117 42.256 42.059 0.132 0.000 0.898 18 L HN 0.327 nan 8.230 nan 0.000 0.433 19 F N 0.472 120.414 119.950 -0.014 0.000 2.445 19 F HA 0.369 4.897 4.527 0.001 0.000 0.348 19 F C -1.077 174.686 175.800 -0.062 0.000 1.125 19 F CA -0.995 56.979 58.000 -0.043 0.000 0.983 19 F CB 0.943 39.897 39.000 -0.077 0.000 1.198 19 F HN -0.115 nan 8.300 nan 0.000 0.436 20 D N 4.833 125.156 120.400 -0.129 0.000 2.686 20 D HA 0.058 4.698 4.640 0.001 0.000 0.229 20 D C -0.333 175.905 176.300 -0.103 0.000 1.391 20 D CA -0.105 53.889 54.000 -0.011 0.000 0.948 20 D CB 0.550 41.416 40.800 0.109 0.000 1.513 20 D HN 0.311 nan 8.370 nan 0.000 0.522 21 K N 1.191 121.473 120.400 -0.196 0.000 2.668 21 K HA 0.002 4.322 4.320 0.001 0.000 0.204 21 K C 0.667 177.241 176.600 -0.044 0.000 1.016 21 K CA 0.204 56.401 56.287 -0.150 0.000 1.131 21 K CB 0.153 32.545 32.500 -0.180 0.000 0.891 21 K HN 0.454 nan 8.250 nan 0.000 0.499 22 D N -1.463 118.939 120.400 0.002 0.000 2.201 22 D HA -0.010 4.630 4.640 0.001 0.000 0.209 22 D C 1.207 177.533 176.300 0.042 0.000 0.961 22 D CA 1.541 55.563 54.000 0.036 0.000 0.861 22 D CB 0.449 41.292 40.800 0.072 0.000 0.997 22 D HN 0.272 nan 8.370 nan 0.000 0.486 23 G N 0.220 109.053 108.800 0.055 0.000 4.240 23 G HA2 -0.321 3.639 3.960 0.001 0.000 0.254 23 G HA3 -0.321 3.639 3.960 0.001 0.000 0.254 23 G C 1.028 175.980 174.900 0.087 0.000 1.712 23 G CA 0.328 45.460 45.100 0.055 0.000 1.374 23 G HN 0.286 nan 8.290 nan 0.000 0.631 24 D N 2.101 122.551 120.400 0.082 0.000 2.158 24 D HA 0.168 4.808 4.640 0.001 0.000 0.197 24 D C 1.726 178.121 176.300 0.158 0.000 0.995 24 D CA 2.776 56.828 54.000 0.087 0.000 0.846 24 D CB -0.327 40.516 40.800 0.071 0.000 0.941 24 D HN 1.865 nan 8.370 nan 0.000 0.456 25 G N -0.046 108.902 108.800 0.247 0.000 2.614 25 G HA2 -0.052 3.908 3.960 0.001 0.000 0.223 25 G HA3 -0.052 3.908 3.960 0.001 0.000 0.223 25 G C -0.461 174.697 174.900 0.429 0.000 1.171 25 G CA -0.370 45.025 45.100 0.492 0.000 0.938 25 G HN 0.089 nan 8.290 nan 0.000 0.561 26 T N 1.523 116.252 114.554 0.292 0.000 3.355 26 T HA 0.554 4.904 4.350 0.001 0.000 0.324 26 T C 0.598 175.366 174.700 0.115 0.000 0.932 26 T CA -0.224 62.004 62.100 0.214 0.000 1.032 26 T CB 1.227 70.183 68.868 0.146 0.000 1.027 26 T HN 0.936 nan 8.240 nan 0.000 0.456 27 I N 0.463 121.050 120.570 0.028 0.000 3.514 27 I HA 0.871 5.041 4.170 0.001 0.000 0.300 27 I C 0.427 176.495 176.117 -0.081 0.000 1.194 27 I CA -0.960 60.289 61.300 -0.085 0.000 0.968 27 I CB 1.417 39.228 38.000 -0.316 0.000 1.418 27 I HN 0.546 nan 8.210 nan 0.000 0.614 28 T N -2.572 111.924 114.554 -0.097 0.000 2.949 28 T HA 0.334 4.684 4.350 0.001 0.000 0.287 28 T C 0.572 175.196 174.700 -0.127 0.000 1.034 28 T CA -0.544 61.508 62.100 -0.081 0.000 1.018 28 T CB 1.455 70.296 68.868 -0.046 0.000 1.135 28 T HN 0.631 nan 8.240 nan 0.000 0.532 29 T N 0.291 114.787 114.554 -0.097 0.000 3.085 29 T HA 0.056 4.406 4.350 0.001 0.000 0.263 29 T C 1.494 176.127 174.700 -0.111 0.000 1.127 29 T CA 0.589 62.626 62.100 -0.105 0.000 1.103 29 T CB -0.201 68.626 68.868 -0.069 0.000 0.921 29 T HN 0.599 nan 8.240 nan 0.000 0.510 30 K N 1.251 121.589 120.400 -0.103 0.000 2.439 30 K HA -0.049 4.271 4.320 0.001 0.000 0.197 30 K C 1.927 178.433 176.600 -0.157 0.000 1.041 30 K CA 0.916 57.141 56.287 -0.104 0.000 0.970 30 K CB 0.090 32.546 32.500 -0.075 0.000 0.773 30 K HN 0.626 nan 8.250 nan 0.000 0.479 31 E N -0.304 119.775 120.200 -0.202 0.000 2.536 31 E HA -0.010 4.341 4.350 0.001 0.000 0.220 31 E C 1.671 178.086 176.600 -0.309 0.000 0.876 31 E CA -0.163 56.056 56.400 -0.301 0.000 1.190 31 E CB -0.348 29.119 29.700 -0.388 0.000 1.191 31 E HN 0.005 nan 8.360 nan 0.000 0.557 32 L N 2.689 123.745 121.223 -0.279 0.000 2.103 32 L HA -0.120 4.220 4.340 0.001 0.000 0.215 32 L C 2.065 178.785 176.870 -0.249 0.000 1.080 32 L CA 2.700 57.352 54.840 -0.313 0.000 0.764 32 L CB -0.915 41.005 42.059 -0.231 0.000 0.890 32 L HN 0.234 nan 8.230 nan 0.000 0.435 33 G N -1.903 106.787 108.800 -0.185 0.000 2.433 33 G HA2 -0.259 3.702 3.960 0.001 0.000 0.216 33 G HA3 -0.259 3.702 3.960 0.001 0.000 0.216 33 G C 1.423 176.233 174.900 -0.149 0.000 1.186 33 G CA 1.157 46.175 45.100 -0.137 0.000 0.779 33 G HN 0.445 nan 8.290 nan 0.000 0.543 34 T N 1.027 115.466 114.554 -0.192 0.000 2.721 34 T HA -0.172 4.178 4.350 0.001 0.000 0.268 34 T C 2.485 177.079 174.700 -0.177 0.000 1.038 34 T CA 1.379 63.361 62.100 -0.196 0.000 1.145 34 T CB -0.344 68.351 68.868 -0.289 0.000 0.858 34 T HN 0.068 nan 8.240 nan 0.000 0.459 35 V N 1.544 121.319 119.914 -0.231 0.000 2.237 35 V HA -0.201 3.919 4.120 0.001 0.000 0.245 35 V C 2.481 178.521 176.094 -0.090 0.000 1.046 35 V CA 1.922 64.092 62.300 -0.216 0.000 1.007 35 V CB -0.595 30.968 31.823 -0.433 0.000 0.638 35 V HN 0.497 nan 8.190 nan 0.000 0.445 36 M N -0.938 118.618 119.600 -0.073 0.000 2.346 36 M HA -0.172 4.309 4.480 0.001 0.000 0.263 36 M C 2.322 178.634 176.300 0.020 0.000 1.064 36 M CA 1.624 56.944 55.300 0.034 0.000 1.083 36 M CB -0.401 32.220 32.600 0.035 0.000 1.399 36 M HN 0.241 nan 8.290 nan 0.000 0.435 37 R N -0.291 120.195 120.500 -0.023 0.000 2.100 37 R HA 0.043 4.383 4.340 0.001 0.000 0.220 37 R C 2.586 178.882 176.300 -0.006 0.000 1.091 37 R CA 1.355 57.443 56.100 -0.020 0.000 0.986 37 R CB -0.411 29.862 30.300 -0.046 0.000 0.888 37 R HN 0.411 nan 8.270 nan 0.000 0.444 38 S N 1.018 116.712 115.700 -0.011 0.000 2.453 38 S HA -0.059 4.411 4.470 0.001 0.000 0.231 38 S C 1.661 176.288 174.600 0.045 0.000 1.005 38 S CA 0.720 58.924 58.200 0.008 0.000 0.949 38 S CB 0.030 63.228 63.200 -0.003 0.000 0.774 38 S HN 0.052 nan 8.310 nan 0.000 0.510 39 L N 1.363 122.630 121.223 0.073 0.000 2.645 39 L HA 0.431 4.771 4.340 0.001 0.000 0.234 39 L C 1.083 178.021 176.870 0.112 0.000 1.165 39 L CA 0.741 55.659 54.840 0.129 0.000 0.944 39 L CB -0.510 41.685 42.059 0.226 0.000 1.149 39 L HN 0.459 nan 8.230 nan 0.000 0.446 40 G N 0.170 109.010 108.800 0.066 0.000 2.303 40 G HA2 -0.203 3.757 3.960 0.001 0.000 0.260 40 G HA3 -0.203 3.757 3.960 0.001 0.000 0.260 40 G C -0.091 174.834 174.900 0.042 0.000 1.106 40 G CA 0.056 45.185 45.100 0.048 0.000 0.900 40 G HN 0.450 nan 8.290 nan 0.000 0.495 41 Q N -0.776 119.042 119.800 0.030 0.000 2.418 41 Q HA 0.417 4.757 4.340 0.001 0.000 0.282 41 Q C -0.964 175.035 176.000 -0.001 0.000 1.044 41 Q CA -1.003 54.811 55.803 0.019 0.000 0.813 41 Q CB 1.570 30.328 28.738 0.033 0.000 1.428 41 Q HN 0.249 nan 8.270 nan 0.000 0.402 42 N N 2.330 121.025 118.700 -0.008 0.000 2.791 42 N HA 0.266 5.007 4.740 0.001 0.000 0.265 42 N C -2.518 172.981 175.510 -0.018 0.000 1.580 42 N CA -0.791 52.248 53.050 -0.018 0.000 0.809 42 N CB 1.249 39.723 38.487 -0.023 0.000 1.178 42 N HN 0.418 nan 8.380 nan 0.000 0.499 43 P HA 0.172 nan 4.420 nan 0.000 0.281 43 P C -0.030 177.255 177.300 -0.024 0.000 1.249 43 P CA -0.093 62.996 63.100 -0.018 0.000 0.810 43 P CB 1.436 33.126 31.700 -0.016 0.000 1.008 44 T N 0.627 115.168 114.554 -0.021 0.000 2.909 44 T HA 0.070 4.421 4.350 0.001 0.000 0.286 44 T C 1.349 176.034 174.700 -0.025 0.000 1.002 44 T CA -0.457 61.629 62.100 -0.023 0.000 1.074 44 T CB 0.342 69.199 68.868 -0.020 0.000 0.984 44 T HN 0.278 nan 8.240 nan 0.000 0.495 45 E N 2.514 122.698 120.200 -0.027 0.000 2.333 45 E HA -0.125 4.226 4.350 0.001 0.000 0.200 45 E C 1.980 178.566 176.600 -0.023 0.000 1.010 45 E CA 1.129 57.512 56.400 -0.028 0.000 0.841 45 E CB -0.385 29.298 29.700 -0.029 0.000 0.757 45 E HN 0.715 nan 8.360 nan 0.000 0.508 46 A N 0.890 123.698 122.820 -0.020 0.000 1.970 46 A HA -0.110 4.210 4.320 0.001 0.000 0.216 46 A C 1.908 179.483 177.584 -0.015 0.000 1.170 46 A CA 0.843 52.870 52.037 -0.016 0.000 0.645 46 A CB -0.095 18.896 19.000 -0.014 0.000 0.816 46 A HN 0.155 nan 8.150 nan 0.000 0.447 47 E N -0.177 120.014 120.200 -0.016 0.000 2.318 47 E HA 0.100 4.451 4.350 0.001 0.000 0.193 47 E C 1.218 177.810 176.600 -0.014 0.000 0.998 47 E CA 0.165 56.557 56.400 -0.013 0.000 0.859 47 E CB -0.065 29.627 29.700 -0.013 0.000 0.812 47 E HN 0.565 nan 8.360 nan 0.000 0.492 48 L N 0.975 122.186 121.223 -0.019 0.000 2.610 48 L HA -0.045 4.295 4.340 0.001 0.000 0.232 48 L C 1.954 178.811 176.870 -0.021 0.000 1.149 48 L CA 0.302 55.128 54.840 -0.023 0.000 0.872 48 L CB -0.001 42.037 42.059 -0.035 0.000 0.992 48 L HN 0.110 nan 8.230 nan 0.000 0.447 49 Q N -0.057 119.733 119.800 -0.017 0.000 2.581 49 Q HA -0.045 4.295 4.340 0.001 0.000 0.222 49 Q C 1.541 177.536 176.000 -0.009 0.000 0.904 49 Q CA 1.071 56.866 55.803 -0.014 0.000 0.923 49 Q CB -0.103 28.626 28.738 -0.015 0.000 1.117 49 Q HN 0.561 nan 8.270 nan 0.000 0.618 50 D N -0.011 120.384 120.400 -0.008 0.000 2.384 50 D HA -0.136 4.505 4.640 0.001 0.000 0.222 50 D C 1.615 177.913 176.300 -0.003 0.000 0.976 50 D CA 1.108 55.105 54.000 -0.005 0.000 0.915 50 D CB -0.058 40.739 40.800 -0.006 0.000 0.896 50 D HN 0.181 nan 8.370 nan 0.000 0.523 51 M N -0.779 118.820 119.600 -0.002 0.000 2.718 51 M HA 0.167 4.647 4.480 0.001 0.000 0.259 51 M C 1.339 177.644 176.300 0.008 0.000 1.240 51 M CA -0.030 55.271 55.300 0.002 0.000 1.210 51 M CB 0.189 32.791 32.600 0.002 0.000 1.281 51 M HN -0.010 nan 8.290 nan 0.000 0.515 52 I N 1.579 122.152 120.570 0.005 0.000 3.456 52 I HA -0.133 4.038 4.170 0.001 0.000 0.291 52 I C 1.217 177.337 176.117 0.005 0.000 1.307 52 I CA 1.205 62.509 61.300 0.007 0.000 1.333 52 I CB -0.719 37.277 38.000 -0.006 0.000 1.032 52 I HN 0.260 nan 8.210 nan 0.000 0.506 53 N N -0.609 118.093 118.700 0.004 0.000 2.382 53 N HA -0.026 4.714 4.740 0.001 0.000 0.200 53 N C 1.681 177.194 175.510 0.006 0.000 1.122 53 N CA 0.500 53.552 53.050 0.004 0.000 0.870 53 N CB 0.101 38.588 38.487 0.000 0.000 1.176 53 N HN 0.395 nan 8.380 nan 0.000 0.474 54 E N -0.244 119.960 120.200 0.007 0.000 2.033 54 E HA -0.078 4.272 4.350 0.001 0.000 0.189 54 E C 1.497 178.104 176.600 0.011 0.000 0.979 54 E CA 0.993 57.397 56.400 0.007 0.000 0.802 54 E CB -0.043 29.660 29.700 0.005 0.000 0.763 54 E HN 0.134 nan 8.360 nan 0.000 0.449 55 V N 0.849 120.772 119.914 0.015 0.000 2.649 55 V HA -0.066 4.055 4.120 0.001 0.000 0.248 55 V C 0.282 176.391 176.094 0.025 0.000 1.054 55 V CA 1.304 63.616 62.300 0.021 0.000 1.073 55 V CB 0.218 32.057 31.823 0.027 0.000 0.699 55 V HN 0.185 nan 8.190 nan 0.000 0.463 56 D N 0.450 120.865 120.400 0.024 0.000 2.494 56 D HA 0.397 5.037 4.640 0.001 0.000 0.217 56 D C 0.630 176.941 176.300 0.018 0.000 1.153 56 D CA 0.483 54.498 54.000 0.025 0.000 0.954 56 D CB 0.953 41.767 40.800 0.024 0.000 1.034 56 D HN 0.364 nan 8.370 nan 0.000 0.518 57 A N 3.001 125.832 122.820 0.018 0.000 2.345 57 A HA 0.105 4.425 4.320 0.001 0.000 0.225 57 A C 1.478 179.070 177.584 0.014 0.000 1.243 57 A CA -0.168 51.877 52.037 0.014 0.000 0.875 57 A CB 0.169 19.177 19.000 0.013 0.000 0.929 57 A HN 0.318 nan 8.150 nan 0.000 0.502 58 D N 0.231 120.641 120.400 0.018 0.000 2.144 58 D HA 0.092 4.733 4.640 0.001 0.000 0.199 58 D C 1.693 178.002 176.300 0.014 0.000 0.984 58 D CA 1.852 55.862 54.000 0.018 0.000 0.834 58 D CB -0.106 40.708 40.800 0.023 0.000 0.955 58 D HN 0.583 nan 8.370 nan 0.000 0.465 59 G N -0.151 108.656 108.800 0.011 0.000 2.155 59 G HA2 -0.369 3.592 3.960 0.001 0.000 0.257 59 G HA3 -0.369 3.592 3.960 0.001 0.000 0.257 59 G C 0.968 175.873 174.900 0.008 0.000 0.983 59 G CA 0.791 45.896 45.100 0.008 0.000 0.676 59 G HN 0.295 nan 8.290 nan 0.000 0.528 60 N N -0.386 118.321 118.700 0.011 0.000 2.454 60 N HA 0.403 5.144 4.740 0.001 0.000 0.177 60 N C 1.847 177.362 175.510 0.009 0.000 1.049 60 N CA 1.724 54.781 53.050 0.011 0.000 0.887 60 N CB 0.130 38.627 38.487 0.017 0.000 1.095 60 N HN 1.380 nan 8.380 nan 0.000 0.446 61 G N 0.300 109.105 108.800 0.008 0.000 2.132 61 G HA2 -0.265 3.696 3.960 0.001 0.000 0.234 61 G HA3 -0.265 3.696 3.960 0.001 0.000 0.234 61 G C 0.019 174.921 174.900 0.003 0.000 0.989 61 G CA 0.604 45.705 45.100 0.001 0.000 0.676 61 G HN 0.485 nan 8.290 nan 0.000 0.522 62 T N -0.911 113.654 114.554 0.017 0.000 2.799 62 T HA 0.757 5.107 4.350 0.001 0.000 0.286 62 T C -0.224 174.503 174.700 0.045 0.000 0.973 62 T CA -0.694 61.424 62.100 0.030 0.000 1.035 62 T CB 2.268 71.160 68.868 0.042 0.000 0.932 62 T HN 0.455 nan 8.240 nan 0.000 0.469 63 I N 3.163 123.764 120.570 0.052 0.000 2.608 63 I HA 0.547 4.718 4.170 0.001 0.000 0.295 63 I C -0.251 175.987 176.117 0.203 0.000 1.049 63 I CA -0.659 60.696 61.300 0.092 0.000 1.063 63 I CB 2.296 40.310 38.000 0.024 0.000 1.248 63 I HN 0.925 nan 8.210 nan 0.000 0.424 64 D N 3.090 123.646 120.400 0.261 0.000 2.723 64 D HA 0.463 5.104 4.640 0.001 0.000 0.247 64 D C 0.451 176.832 176.300 0.136 0.000 1.134 64 D CA -0.433 53.740 54.000 0.289 0.000 1.099 64 D CB 0.399 41.347 40.800 0.246 0.000 1.287 64 D HN 0.186 nan 8.370 nan 0.000 0.634 65 F N -0.511 119.260 119.950 -0.299 0.000 2.053 65 F HA 0.174 4.701 4.527 0.001 0.000 0.292 65 F C -0.775 175.023 175.800 -0.004 0.000 1.125 65 F CA 0.328 58.115 58.000 -0.355 0.000 1.193 65 F CB -2.237 36.480 39.000 -0.471 0.000 0.996 65 F HN 0.254 nan 8.300 nan 0.000 0.470 66 P HA -0.211 nan 4.420 nan 0.000 0.218 66 P C 1.059 178.429 177.300 0.117 0.000 1.150 66 P CA 2.086 65.261 63.100 0.124 0.000 0.841 66 P CB -0.118 31.634 31.700 0.087 0.000 0.784 67 E N -1.970 118.322 120.200 0.153 0.000 2.016 67 E HA -0.152 4.198 4.350 0.001 0.000 0.190 67 E C 1.853 178.559 176.600 0.176 0.000 0.985 67 E CA 0.762 57.248 56.400 0.143 0.000 0.802 67 E CB -0.721 29.071 29.700 0.153 0.000 0.762 67 E HN 0.178 nan 8.360 nan 0.000 0.448 68 F N 2.054 122.060 119.950 0.093 0.000 2.126 68 F HA -0.159 4.368 4.527 0.000 0.000 0.299 68 F C 1.909 177.705 175.800 -0.006 0.000 1.096 68 F CA 1.259 59.304 58.000 0.075 0.000 1.255 68 F CB -0.325 38.834 39.000 0.266 0.000 0.997 68 F HN -0.086 nan 8.300 nan 0.000 0.479 69 L N -0.506 120.675 121.223 -0.069 0.000 2.189 69 L HA -0.260 4.081 4.340 0.001 0.000 0.214 69 L C 2.140 178.897 176.870 -0.188 0.000 1.097 69 L CA 1.761 56.498 54.840 -0.171 0.000 0.764 69 L CB -1.180 40.911 42.059 0.053 0.000 0.900 69 L HN 0.191 nan 8.230 nan 0.000 0.436 70 T N -1.114 113.375 114.554 -0.109 0.000 2.937 70 T HA -0.020 4.331 4.350 0.001 0.000 0.260 70 T C 1.949 176.575 174.700 -0.124 0.000 1.051 70 T CA 0.785 62.837 62.100 -0.080 0.000 1.141 70 T CB -0.015 68.842 68.868 -0.018 0.000 0.879 70 T HN 0.188 nan 8.240 nan 0.000 0.459 71 M N 0.731 120.241 119.600 -0.150 0.000 2.086 71 M HA -0.052 4.428 4.480 0.001 0.000 0.261 71 M C 2.271 178.425 176.300 -0.243 0.000 1.067 71 M CA 1.428 56.644 55.300 -0.141 0.000 1.116 71 M CB -0.417 32.145 32.600 -0.064 0.000 1.348 71 M HN 0.161 nan 8.290 nan 0.000 0.407 72 M N -0.147 119.154 119.600 -0.498 0.000 2.213 72 M HA -0.077 4.404 4.480 0.001 0.000 0.263 72 M C 2.220 178.338 176.300 -0.304 0.000 1.062 72 M CA 1.317 56.255 55.300 -0.603 0.000 1.105 72 M CB -1.527 30.224 32.600 -1.415 0.000 1.385 72 M HN 0.307 nan 8.290 nan 0.000 0.417 73 A N -0.391 122.297 122.820 -0.219 0.000 2.248 73 A HA -0.103 4.217 4.320 0.001 0.000 0.210 73 A C 2.262 179.815 177.584 -0.051 0.000 1.174 73 A CA 1.380 53.371 52.037 -0.077 0.000 0.750 73 A CB -0.508 18.462 19.000 -0.050 0.000 0.780 73 A HN 0.406 nan 8.150 nan 0.000 0.478 74 R N -1.147 119.309 120.500 -0.073 0.000 2.306 74 R HA 0.196 4.537 4.340 0.001 0.000 0.183 74 R C 1.865 178.145 176.300 -0.035 0.000 0.937 74 R CA 0.739 56.814 56.100 -0.042 0.000 1.118 74 R CB -0.368 29.908 30.300 -0.041 0.000 1.224 74 R HN 0.076 nan 8.270 nan 0.000 0.597 75 K N 0.467 120.835 120.400 -0.054 0.000 2.009 75 K HA -0.028 4.293 4.320 0.001 0.000 0.210 75 K C 0.310 176.904 176.600 -0.011 0.000 1.049 75 K CA 1.254 57.520 56.287 -0.035 0.000 0.929 75 K CB -0.276 32.194 32.500 -0.050 0.000 0.714 75 K HN 0.139 nan 8.250 nan 0.000 0.440 76 M N 1.545 121.141 119.600 -0.006 0.000 3.588 76 M HA -0.027 4.453 4.480 0.001 0.000 0.197 76 M C 0.701 177.022 176.300 0.035 0.000 1.623 76 M CA 0.462 55.786 55.300 0.040 0.000 1.718 76 M CB 0.350 33.011 32.600 0.101 0.000 1.187 76 M HN -0.064 nan 8.290 nan 0.000 0.541 77 K N -0.098 120.316 120.400 0.024 0.000 2.638 77 K HA 0.189 4.509 4.320 0.001 0.000 0.207 77 K C 0.738 177.353 176.600 0.024 0.000 1.429 77 K CA 0.476 56.776 56.287 0.022 0.000 0.957 77 K CB 0.359 32.866 32.500 0.012 0.000 1.733 77 K HN 0.223 nan 8.250 nan 0.000 0.474 78 D N 0.144 120.557 120.400 0.020 0.000 2.427 78 D HA 0.072 4.712 4.640 0.001 0.000 0.224 78 D C 0.146 176.462 176.300 0.026 0.000 1.157 78 D CA 0.402 54.416 54.000 0.022 0.000 0.828 78 D CB 0.785 41.596 40.800 0.017 0.000 0.974 78 D HN 0.281 nan 8.370 nan 0.000 0.498 79 T N -1.621 112.952 114.554 0.031 0.000 2.958 79 T HA -0.025 4.326 4.350 0.001 0.000 0.256 79 T C 0.979 175.708 174.700 0.048 0.000 0.983 79 T CA -0.086 62.035 62.100 0.035 0.000 0.924 79 T CB 0.110 68.996 68.868 0.030 0.000 1.136 79 T HN -0.139 nan 8.240 nan 0.000 0.506 80 D N 1.176 121.606 120.400 0.051 0.000 2.389 80 D HA 0.039 4.680 4.640 0.001 0.000 0.250 80 D C 1.324 177.661 176.300 0.061 0.000 1.136 80 D CA 0.246 54.280 54.000 0.058 0.000 0.945 80 D CB -0.235 40.597 40.800 0.053 0.000 0.890 80 D HN 0.289 nan 8.370 nan 0.000 0.525 81 S N -0.283 115.455 115.700 0.063 0.000 2.653 81 S HA -0.125 4.345 4.470 0.001 0.000 0.233 81 S C 1.601 176.260 174.600 0.098 0.000 0.970 81 S CA 0.038 58.282 58.200 0.074 0.000 0.947 81 S CB -0.166 63.078 63.200 0.073 0.000 0.771 81 S HN 0.459 nan 8.310 nan 0.000 0.538 82 E N 1.758 122.017 120.200 0.099 0.000 2.200 82 E HA -0.311 4.039 4.350 0.001 0.000 0.211 82 E C 1.459 178.152 176.600 0.155 0.000 1.048 82 E CA 1.653 58.133 56.400 0.134 0.000 0.851 82 E CB -0.004 29.765 29.700 0.115 0.000 0.747 82 E HN 0.527 nan 8.360 nan 0.000 0.462 83 E N 0.442 120.706 120.200 0.107 0.000 2.000 83 E HA -0.220 4.131 4.350 0.001 0.000 0.199 83 E C 2.063 178.732 176.600 0.114 0.000 1.011 83 E CA 1.455 57.908 56.400 0.088 0.000 0.836 83 E CB -0.603 29.131 29.700 0.058 0.000 0.778 83 E HN 0.303 nan 8.360 nan 0.000 0.462 84 E N 0.875 121.141 120.200 0.109 0.000 2.136 84 E HA -0.201 4.149 4.350 0.001 0.000 0.202 84 E C 2.166 178.881 176.600 0.191 0.000 1.019 84 E CA 1.268 57.743 56.400 0.125 0.000 0.819 84 E CB -0.364 29.402 29.700 0.110 0.000 0.739 84 E HN 0.306 nan 8.360 nan 0.000 0.458 85 I N -0.091 120.624 120.570 0.240 0.000 2.113 85 I HA -0.290 3.881 4.170 0.001 0.000 0.238 85 I C 2.636 179.015 176.117 0.438 0.000 1.070 85 I CA 1.261 62.791 61.300 0.383 0.000 1.332 85 I CB -0.365 37.854 38.000 0.365 0.000 1.044 85 I HN 0.064 nan 8.210 nan 0.000 0.402 86 R N 1.207 121.948 120.500 0.403 0.000 2.119 86 R HA -0.243 4.098 4.340 0.001 0.000 0.246 86 R C 2.108 178.500 176.300 0.153 0.000 1.146 86 R CA 2.097 58.366 56.100 0.282 0.000 0.962 86 R CB -0.171 30.135 30.300 0.010 0.000 0.863 86 R HN 0.490 nan 8.270 nan 0.000 0.442 87 E N -0.337 119.942 120.200 0.133 0.000 2.072 87 E HA -0.149 4.201 4.350 0.001 0.000 0.191 87 E C 2.043 178.706 176.600 0.105 0.000 0.985 87 E CA 0.988 57.441 56.400 0.087 0.000 0.801 87 E CB -0.158 29.583 29.700 0.068 0.000 0.750 87 E HN 0.460 nan 8.360 nan 0.000 0.452 88 A N 1.497 124.421 122.820 0.174 0.000 1.908 88 A HA -0.212 4.109 4.320 0.001 0.000 0.218 88 A C 2.015 179.672 177.584 0.122 0.000 1.181 88 A CA 1.268 53.432 52.037 0.212 0.000 0.627 88 A CB -0.847 18.397 19.000 0.407 0.000 0.818 88 A HN 0.341 nan 8.150 nan 0.000 0.445 89 F N 0.985 120.786 119.950 -0.250 0.000 2.065 89 F HA -0.242 4.286 4.527 0.000 0.000 0.298 89 F C 2.406 178.088 175.800 -0.197 0.000 1.112 89 F CA 2.193 59.805 58.000 -0.647 0.000 1.212 89 F CB -0.234 38.465 39.000 -0.502 0.000 0.975 89 F HN 0.131 nan 8.300 nan 0.000 0.476 90 R N -0.033 120.481 120.500 0.025 0.000 2.159 90 R HA -0.130 4.210 4.340 0.001 0.000 0.237 90 R C 2.053 178.277 176.300 -0.127 0.000 1.131 90 R CA 1.458 57.536 56.100 -0.036 0.000 0.982 90 R CB -0.825 29.494 30.300 0.033 0.000 0.868 90 R HN 0.322 nan 8.270 nan 0.000 0.453 91 V N 0.256 120.105 119.914 -0.109 0.000 2.453 91 V HA -0.187 3.934 4.120 0.001 0.000 0.247 91 V C 1.875 177.824 176.094 -0.242 0.000 1.048 91 V CA 1.583 63.786 62.300 -0.162 0.000 1.049 91 V CB -0.530 31.184 31.823 -0.180 0.000 0.672 91 V HN 0.104 nan 8.190 nan 0.000 0.457 92 F N 0.389 120.175 119.950 -0.273 0.000 2.113 92 F HA -0.066 4.461 4.527 -0.000 0.000 0.297 92 F C 1.562 177.195 175.800 -0.280 0.000 1.103 92 F CA 1.465 59.316 58.000 -0.249 0.000 1.248 92 F CB -0.281 38.547 39.000 -0.287 0.000 0.999 92 F HN 0.126 nan 8.300 nan 0.000 0.475 93 D N 1.261 121.513 120.400 -0.246 0.000 2.606 93 D HA -0.055 4.585 4.640 0.001 0.000 0.234 93 D C 1.089 177.310 176.300 -0.130 0.000 1.140 93 D CA 0.299 54.160 54.000 -0.231 0.000 1.182 93 D CB -0.088 40.492 40.800 -0.368 0.000 1.130 93 D HN 0.257 nan 8.370 nan 0.000 0.485 94 K N 1.110 121.446 120.400 -0.106 0.000 2.057 94 K HA -0.149 4.171 4.320 0.001 0.000 0.207 94 K C 1.366 177.922 176.600 -0.074 0.000 1.049 94 K CA 1.332 57.554 56.287 -0.107 0.000 0.931 94 K CB -0.030 32.379 32.500 -0.151 0.000 0.714 94 K HN 0.448 nan 8.250 nan 0.000 0.440 95 D N 0.276 120.646 120.400 -0.050 0.000 2.378 95 D HA -0.061 4.579 4.640 0.001 0.000 0.227 95 D C 1.040 177.336 176.300 -0.007 0.000 1.012 95 D CA 0.911 54.898 54.000 -0.022 0.000 0.905 95 D CB -0.325 40.477 40.800 0.002 0.000 0.895 95 D HN 0.292 nan 8.370 nan 0.000 0.532 96 G N 2.400 111.190 108.800 -0.017 0.000 2.283 96 G HA2 -0.377 3.583 3.960 0.001 0.000 0.280 96 G HA3 -0.377 3.583 3.960 0.001 0.000 0.280 96 G C 0.739 175.653 174.900 0.024 0.000 1.029 96 G CA 0.622 45.720 45.100 -0.004 0.000 0.840 96 G HN 0.598 nan 8.290 nan 0.000 0.505 97 N N -0.003 118.730 118.700 0.056 0.000 2.412 97 N HA 0.241 4.981 4.740 0.001 0.000 0.184 97 N C 1.728 177.283 175.510 0.076 0.000 1.101 97 N CA 1.080 54.194 53.050 0.106 0.000 0.881 97 N CB -0.134 38.460 38.487 0.178 0.000 0.969 97 N HN 1.562 nan 8.380 nan 0.000 0.459 98 G N -0.782 108.039 108.800 0.035 0.000 2.175 98 G HA2 -0.254 3.707 3.960 0.001 0.000 0.244 98 G HA3 -0.254 3.707 3.960 0.001 0.000 0.244 98 G C -0.460 174.385 174.900 -0.092 0.000 0.982 98 G CA 0.340 45.390 45.100 -0.083 0.000 0.641 98 G HN 0.453 nan 8.290 nan 0.000 0.527 99 Y N -0.556 119.912 120.300 0.280 0.000 2.536 99 Y HA 0.717 5.267 4.550 0.000 0.000 0.347 99 Y C 0.548 176.517 175.900 0.114 0.000 1.000 99 Y CA -1.273 57.003 58.100 0.293 0.000 1.051 99 Y CB 1.543 40.103 38.460 0.166 0.000 1.259 99 Y HN 0.053 nan 8.280 nan 0.000 0.468 100 I N 2.566 123.294 120.570 0.264 0.000 2.321 100 I HA 0.286 4.456 4.170 0.001 0.000 0.291 100 I C -0.055 176.132 176.117 0.116 0.000 0.998 100 I CA -0.319 61.015 61.300 0.057 0.000 1.227 100 I CB 1.054 39.037 38.000 -0.029 0.000 1.368 100 I HN 0.674 nan 8.210 nan 0.000 0.466 101 S N 4.890 120.646 115.700 0.092 0.000 2.690 101 S HA 0.581 5.052 4.470 0.001 0.000 0.291 101 S C 1.015 175.668 174.600 0.087 0.000 1.138 101 S CA -0.167 58.083 58.200 0.084 0.000 1.013 101 S CB 1.950 65.195 63.200 0.075 0.000 1.053 101 S HN 0.670 nan 8.310 nan 0.000 0.539 102 A N 1.733 124.596 122.820 0.073 0.000 1.883 102 A HA 0.136 4.457 4.320 0.001 0.000 0.217 102 A C 2.427 180.069 177.584 0.097 0.000 1.186 102 A CA 2.030 54.111 52.037 0.073 0.000 0.624 102 A CB -1.814 17.216 19.000 0.050 0.000 0.822 102 A HN 1.463 nan 8.150 nan 0.000 0.444 103 A N -0.396 122.484 122.820 0.100 0.000 1.892 103 A HA -0.255 4.065 4.320 0.001 0.000 0.218 103 A C 1.951 179.684 177.584 0.247 0.000 1.188 103 A CA 2.056 54.179 52.037 0.143 0.000 0.631 103 A CB -0.653 18.427 19.000 0.133 0.000 0.822 103 A HN 0.644 nan 8.150 nan 0.000 0.447 104 E N -0.670 119.642 120.200 0.187 0.000 2.031 104 E HA -0.148 4.202 4.350 0.001 0.000 0.193 104 E C 1.991 178.746 176.600 0.259 0.000 0.994 104 E CA 1.091 57.602 56.400 0.186 0.000 0.800 104 E CB -0.255 29.506 29.700 0.102 0.000 0.752 104 E HN 0.596 nan 8.360 nan 0.000 0.447 105 L N 0.947 122.316 121.223 0.243 0.000 2.127 105 L HA -0.248 4.092 4.340 0.001 0.000 0.211 105 L C 2.596 179.605 176.870 0.231 0.000 1.089 105 L CA 1.109 56.124 54.840 0.293 0.000 0.757 105 L CB -0.126 42.031 42.059 0.164 0.000 0.899 105 L HN 0.106 nan 8.230 nan 0.000 0.434 106 R N -0.999 119.599 120.500 0.164 0.000 2.082 106 R HA -0.237 4.104 4.340 0.001 0.000 0.228 106 R C 2.156 178.493 176.300 0.061 0.000 1.140 106 R CA 2.138 58.281 56.100 0.072 0.000 0.920 106 R CB -0.494 29.801 30.300 -0.008 0.000 0.828 106 R HN 0.379 nan 8.270 nan 0.000 0.430 107 H N -0.089 119.004 119.070 0.038 0.000 2.261 107 H HA -0.206 4.350 4.556 0.001 0.000 0.290 107 H C 2.130 177.451 175.328 -0.012 0.000 1.081 107 H CA 2.480 58.532 56.048 0.007 0.000 1.196 107 H CB -0.730 29.026 29.762 -0.009 0.000 1.350 107 H HN 0.029 nan 8.280 nan 0.000 0.498 108 V N 0.406 120.388 119.914 0.114 0.000 2.277 108 V HA -0.403 3.717 4.120 0.001 0.000 0.253 108 V C 2.427 178.529 176.094 0.013 0.000 1.067 108 V CA 2.172 64.438 62.300 -0.056 0.000 1.047 108 V CB -0.533 31.119 31.823 -0.285 0.000 0.649 108 V HN 0.379 nan 8.190 nan 0.000 0.447 109 M N 0.462 120.118 119.600 0.093 0.000 2.066 109 M HA -0.141 4.339 4.480 0.001 0.000 0.259 109 M C 2.656 178.978 176.300 0.036 0.000 1.074 109 M CA 2.709 58.058 55.300 0.082 0.000 1.114 109 M CB -1.972 30.687 32.600 0.098 0.000 1.306 109 M HN 0.694 nan 8.290 nan 0.000 0.411 110 T N -0.264 114.300 114.554 0.016 0.000 2.737 110 T HA -0.165 4.185 4.350 0.001 0.000 0.269 110 T C 1.568 176.267 174.700 -0.002 0.000 1.040 110 T CA 1.718 63.813 62.100 -0.008 0.000 1.142 110 T CB -0.502 68.335 68.868 -0.051 0.000 0.861 110 T HN 0.299 nan 8.240 nan 0.000 0.456 111 N N 0.910 119.614 118.700 0.006 0.000 2.512 111 N HA 0.110 4.850 4.740 0.001 0.000 0.183 111 N C 1.301 176.809 175.510 -0.003 0.000 1.073 111 N CA 0.577 53.629 53.050 0.004 0.000 0.911 111 N CB -0.095 38.397 38.487 0.009 0.000 0.964 111 N HN 0.494 nan 8.380 nan 0.000 0.447 112 L N -0.949 120.275 121.223 0.001 0.000 2.667 112 L HA 0.257 4.597 4.340 0.001 0.000 0.232 112 L C 1.488 178.364 176.870 0.010 0.000 1.138 112 L CA 0.046 54.889 54.840 0.004 0.000 0.921 112 L CB 0.349 42.414 42.059 0.011 0.000 1.180 112 L HN 0.145 nan 8.230 nan 0.000 0.487 113 G N 0.392 109.196 108.800 0.008 0.000 2.784 113 G HA2 -0.304 3.656 3.960 0.001 0.000 0.204 113 G HA3 -0.304 3.656 3.960 0.001 0.000 0.204 113 G C 0.346 175.251 174.900 0.009 0.000 1.300 113 G CA -0.114 44.990 45.100 0.007 0.000 0.863 113 G HN 0.312 nan 8.290 nan 0.000 0.541 114 E N 2.589 122.798 120.200 0.016 0.000 2.168 114 E HA 0.378 4.728 4.350 0.001 0.000 0.254 114 E C 0.213 176.820 176.600 0.013 0.000 1.228 114 E CA 0.066 56.476 56.400 0.017 0.000 0.956 114 E CB 0.187 29.904 29.700 0.028 0.000 1.031 114 E HN 0.172 nan 8.360 nan 0.000 0.441 115 K N 5.176 125.579 120.400 0.004 0.000 2.310 115 K HA 0.243 4.563 4.320 0.001 0.000 0.290 115 K C -0.377 176.223 176.600 -0.001 0.000 1.077 115 K CA -0.247 56.038 56.287 -0.004 0.000 0.922 115 K CB 0.216 32.710 32.500 -0.009 0.000 1.057 115 K HN 0.592 nan 8.250 nan 0.000 0.479 116 L N 1.866 123.089 121.223 -0.000 0.000 2.352 116 L HA 0.419 4.759 4.340 0.001 0.000 0.269 116 L C 0.966 177.834 176.870 -0.002 0.000 1.034 116 L CA -0.953 53.889 54.840 0.004 0.000 0.806 116 L CB 1.616 43.684 42.059 0.016 0.000 1.244 116 L HN 0.575 nan 8.230 nan 0.000 0.447 117 T N -3.884 110.670 114.554 0.001 0.000 2.909 117 T HA 0.139 4.490 4.350 0.001 0.000 0.286 117 T C 0.539 175.239 174.700 0.001 0.000 1.002 117 T CA -0.789 61.310 62.100 -0.002 0.000 1.074 117 T CB 1.176 70.044 68.868 -0.000 0.000 0.984 117 T HN 0.495 nan 8.240 nan 0.000 0.495 118 D N 1.361 121.760 120.400 -0.001 0.000 2.280 118 D HA -0.099 4.542 4.640 0.001 0.000 0.206 118 D C 1.541 177.845 176.300 0.006 0.000 0.988 118 D CA 1.249 55.251 54.000 0.003 0.000 0.886 118 D CB -0.004 40.797 40.800 0.002 0.000 0.914 118 D HN 0.718 nan 8.370 nan 0.000 0.473 119 E N 0.655 120.858 120.200 0.005 0.000 2.014 119 E HA -0.053 4.298 4.350 0.001 0.000 0.190 119 E C 2.037 178.641 176.600 0.007 0.000 0.980 119 E CA 0.698 57.101 56.400 0.005 0.000 0.807 119 E CB -0.190 29.511 29.700 0.003 0.000 0.770 119 E HN 0.334 nan 8.360 nan 0.000 0.451 120 E N 0.415 120.620 120.200 0.007 0.000 2.086 120 E HA -0.222 4.129 4.350 0.001 0.000 0.200 120 E C 2.130 178.737 176.600 0.013 0.000 1.012 120 E CA 1.458 57.864 56.400 0.009 0.000 0.812 120 E CB -0.269 29.436 29.700 0.009 0.000 0.743 120 E HN 0.022 nan 8.360 nan 0.000 0.453 121 V N 2.175 122.099 119.914 0.017 0.000 2.214 121 V HA -0.296 3.825 4.120 0.001 0.000 0.247 121 V C 1.970 178.078 176.094 0.023 0.000 1.051 121 V CA 2.196 64.511 62.300 0.026 0.000 1.003 121 V CB -0.500 31.340 31.823 0.028 0.000 0.635 121 V HN 0.268 nan 8.190 nan 0.000 0.447 122 D N -0.816 119.596 120.400 0.019 0.000 2.315 122 D HA -0.179 4.461 4.640 0.001 0.000 0.211 122 D C 2.176 178.483 176.300 0.011 0.000 0.977 122 D CA 0.927 54.937 54.000 0.016 0.000 0.894 122 D CB 0.019 40.826 40.800 0.012 0.000 0.910 122 D HN 0.479 nan 8.370 nan 0.000 0.490 123 E N 0.164 120.369 120.200 0.009 0.000 2.046 123 E HA -0.064 4.286 4.350 0.001 0.000 0.190 123 E C 2.307 178.909 176.600 0.003 0.000 0.982 123 E CA 0.407 56.809 56.400 0.004 0.000 0.800 123 E CB -0.064 29.638 29.700 0.003 0.000 0.756 123 E HN 0.391 nan 8.360 nan 0.000 0.449 124 M N 0.307 119.910 119.600 0.005 0.000 2.117 124 M HA -0.172 4.309 4.480 0.001 0.000 0.262 124 M C 2.256 178.555 176.300 -0.002 0.000 1.065 124 M CA 1.117 56.416 55.300 -0.001 0.000 1.114 124 M CB -0.293 32.310 32.600 0.005 0.000 1.361 124 M HN 0.065 nan 8.290 nan 0.000 0.408 125 I N 0.223 120.800 120.570 0.011 0.000 2.127 125 I HA -0.277 3.893 4.170 0.001 0.000 0.241 125 I C 2.569 178.694 176.117 0.013 0.000 1.075 125 I CA 1.714 63.026 61.300 0.019 0.000 1.334 125 I CB -1.177 36.840 38.000 0.028 0.000 1.040 125 I HN 0.277 nan 8.210 nan 0.000 0.405 126 R N 1.020 121.525 120.500 0.008 0.000 2.081 126 R HA -0.152 4.188 4.340 0.001 0.000 0.235 126 R C 2.207 178.505 176.300 -0.002 0.000 1.131 126 R CA 1.242 57.345 56.100 0.004 0.000 0.960 126 R CB -0.267 30.034 30.300 0.002 0.000 0.856 126 R HN 0.302 nan 8.270 nan 0.000 0.436 127 E N -0.219 119.977 120.200 -0.007 0.000 2.038 127 E HA -0.163 4.187 4.350 0.001 0.000 0.195 127 E C 1.846 178.434 176.600 -0.021 0.000 1.000 127 E CA 1.626 58.017 56.400 -0.015 0.000 0.803 127 E CB -0.367 29.321 29.700 -0.020 0.000 0.750 127 E HN 0.421 nan 8.360 nan 0.000 0.448 128 A N 1.428 124.234 122.820 -0.023 0.000 1.968 128 A HA -0.116 4.205 4.320 0.001 0.000 0.217 128 A C 1.237 178.820 177.584 -0.002 0.000 1.169 128 A CA 0.506 52.526 52.037 -0.029 0.000 0.638 128 A CB -0.246 18.732 19.000 -0.036 0.000 0.812 128 A HN 0.113 nan 8.150 nan 0.000 0.446 129 D N -0.300 120.107 120.400 0.012 0.000 2.455 129 D HA 0.159 4.799 4.640 0.001 0.000 0.241 129 D C 0.681 176.987 176.300 0.010 0.000 1.138 129 D CA 0.370 54.384 54.000 0.023 0.000 0.877 129 D CB 0.478 41.290 40.800 0.020 0.000 1.187 129 D HN 0.343 nan 8.370 nan 0.000 0.451 130 I N 1.658 122.238 120.570 0.016 0.000 4.244 130 I HA -0.039 4.131 4.170 0.001 0.000 0.318 130 I C 1.096 177.217 176.117 0.008 0.000 1.282 130 I CA -0.062 61.242 61.300 0.006 0.000 1.276 130 I CB 0.281 38.282 38.000 0.002 0.000 1.183 130 I HN 0.325 nan 8.210 nan 0.000 0.431 131 D N 0.462 120.871 120.400 0.015 0.000 2.367 131 D HA 0.107 4.748 4.640 0.001 0.000 0.207 131 D C 1.610 177.911 176.300 0.002 0.000 1.034 131 D CA 0.810 54.816 54.000 0.011 0.000 0.861 131 D CB 0.111 40.923 40.800 0.020 0.000 0.943 131 D HN 0.245 nan 8.370 nan 0.000 0.515 132 G N 1.586 110.386 108.800 0.001 0.000 2.143 132 G HA2 -0.321 3.639 3.960 0.001 0.000 0.249 132 G HA3 -0.321 3.639 3.960 0.001 0.000 0.249 132 G C 0.713 175.603 174.900 -0.016 0.000 0.981 132 G CA 0.524 45.621 45.100 -0.006 0.000 0.665 132 G HN 0.523 nan 8.290 nan 0.000 0.528 133 D N 0.446 120.831 120.400 -0.025 0.000 2.378 133 D HA 0.216 4.857 4.640 0.001 0.000 0.222 133 D C 1.844 178.105 176.300 -0.064 0.000 0.980 133 D CA 1.027 54.992 54.000 -0.059 0.000 0.907 133 D CB -0.819 39.921 40.800 -0.100 0.000 0.899 133 D HN 1.715 nan 8.370 nan 0.000 0.527 134 G N 0.410 109.190 108.800 -0.033 0.000 2.136 134 G HA2 -0.253 3.707 3.960 0.001 0.000 0.242 134 G HA3 -0.253 3.707 3.960 0.001 0.000 0.242 134 G C -0.089 174.802 174.900 -0.015 0.000 0.989 134 G CA 0.396 45.483 45.100 -0.022 0.000 0.682 134 G HN 0.688 nan 8.290 nan 0.000 0.522 135 Q N -1.615 118.179 119.800 -0.010 0.000 2.575 135 Q HA 0.669 5.009 4.340 0.001 0.000 0.290 135 Q C -1.069 175.002 176.000 0.119 0.000 0.963 135 Q CA -1.276 54.550 55.803 0.039 0.000 0.783 135 Q CB 2.147 30.874 28.738 -0.018 0.000 1.467 135 Q HN 0.419 nan 8.270 nan 0.000 0.402 136 V N 2.330 122.373 119.914 0.215 0.000 2.350 136 V HA 0.330 4.451 4.120 0.001 0.000 0.276 136 V C -0.431 175.958 176.094 0.492 0.000 1.028 136 V CA -0.716 61.760 62.300 0.293 0.000 0.860 136 V CB 0.480 32.468 31.823 0.274 0.000 0.990 136 V HN 0.841 nan 8.190 nan 0.000 0.453 137 N N 3.143 122.099 118.700 0.427 0.000 2.476 137 N HA 0.180 4.920 4.740 0.001 0.000 0.275 137 N C 0.801 176.357 175.510 0.077 0.000 1.190 137 N CA -0.685 52.568 53.050 0.338 0.000 0.977 137 N CB 0.687 39.348 38.487 0.291 0.000 1.200 137 N HN 0.504 nan 8.380 nan 0.000 0.515 138 Y N 0.595 120.523 120.300 -0.620 0.000 2.030 138 Y HA -0.327 4.224 4.550 0.001 0.000 0.272 138 Y C 1.691 177.472 175.900 -0.198 0.000 1.185 138 Y CA 2.477 60.068 58.100 -0.849 0.000 1.120 138 Y CB -0.493 37.378 38.460 -0.981 0.000 0.955 138 Y HN 0.732 nan 8.280 nan 0.000 0.495 139 E N 0.447 120.486 120.200 -0.267 0.000 2.108 139 E HA -0.253 4.098 4.350 0.001 0.000 0.203 139 E C 2.137 178.629 176.600 -0.179 0.000 1.022 139 E CA 2.207 58.462 56.400 -0.242 0.000 0.823 139 E CB -0.321 29.340 29.700 -0.065 0.000 0.744 139 E HN 0.718 nan 8.360 nan 0.000 0.456 140 E N -0.681 119.487 120.200 -0.052 0.000 2.028 140 E HA -0.169 4.181 4.350 0.001 0.000 0.191 140 E C 1.996 178.592 176.600 -0.008 0.000 0.988 140 E CA 0.864 57.261 56.400 -0.005 0.000 0.799 140 E CB -0.338 29.404 29.700 0.070 0.000 0.755 140 E HN 0.240 nan 8.360 nan 0.000 0.447 141 F N 1.609 121.511 119.950 -0.080 0.000 2.192 141 F HA -0.271 4.257 4.527 0.001 0.000 0.301 141 F C 2.058 177.773 175.800 -0.141 0.000 1.079 141 F CA 1.095 59.074 58.000 -0.035 0.000 1.303 141 F CB -0.047 39.074 39.000 0.202 0.000 1.024 141 F HN -0.186 nan 8.300 nan 0.000 0.494 142 V N 0.264 120.078 119.914 -0.167 0.000 2.244 142 V HA -0.296 3.824 4.120 0.001 0.000 0.244 142 V C 2.469 178.446 176.094 -0.194 0.000 1.042 142 V CA 2.002 64.153 62.300 -0.250 0.000 1.006 142 V CB -0.769 30.791 31.823 -0.438 0.000 0.641 142 V HN 0.295 nan 8.190 nan 0.000 0.446 143 Q N -0.640 119.063 119.800 -0.163 0.000 2.096 143 Q HA -0.277 4.064 4.340 0.001 0.000 0.208 143 Q C 2.221 178.140 176.000 -0.136 0.000 0.993 143 Q CA 1.894 57.626 55.803 -0.119 0.000 0.862 143 Q CB -0.748 27.937 28.738 -0.088 0.000 0.915 143 Q HN 0.521 nan 8.270 nan 0.000 0.416 144 M N -0.596 118.899 119.600 -0.176 0.000 2.346 144 M HA -0.128 4.352 4.480 0.001 0.000 0.263 144 M C 1.515 177.668 176.300 -0.246 0.000 1.064 144 M CA 1.311 56.487 55.300 -0.207 0.000 1.083 144 M CB -0.142 32.307 32.600 -0.251 0.000 1.399 144 M HN 0.184 nan 8.290 nan 0.000 0.435 145 M N -0.741 118.687 119.600 -0.286 0.000 2.465 145 M HA 0.071 4.552 4.480 0.001 0.000 0.249 145 M C 1.487 177.715 176.300 -0.121 0.000 1.130 145 M CA 0.818 55.975 55.300 -0.238 0.000 1.067 145 M CB -0.170 32.257 32.600 -0.289 0.000 1.394 145 M HN 0.097 nan 8.290 nan 0.000 0.483 146 T N 0.336 114.828 114.554 -0.104 0.000 2.867 146 T HA 0.287 4.638 4.350 0.001 0.000 0.268 146 T C 0.681 175.352 174.700 -0.048 0.000 1.057 146 T CA 0.962 63.026 62.100 -0.060 0.000 1.136 146 T CB -0.128 68.707 68.868 -0.054 0.000 0.874 146 T HN 0.442 nan 8.240 nan 0.000 0.466 147 A N 0.000 122.785 122.820 -0.059 0.000 2.254 147 A HA 0.000 4.320 4.320 0.001 0.000 0.244 147 A CA 0.000 52.010 52.037 -0.045 0.000 0.836 147 A CB 0.000 18.978 19.000 -0.037 0.000 0.831 147 A HN 0.000 nan 8.150 nan 0.000 0.486