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 1kqj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQASQFSAQV LDWYDKYGRK TLPWQIDKTP YKVWLSEVML QQTQVATVIP DATA SEQUENCE YFERFMARFP TVTDLANAPL DEVLHLWTGL GYYARARNLH KAAQQVATLH DATA SEQUENCE GGKFPETFEE VAALPGVGRS TAGAILSLSL GKHFPILDGN VKRVLARCYA DATA SEQUENCE VSGWPGKKEV ENKLWSLSEQ VTPAVGVERF NQAMMDLGAM ICTRSKPKHS DATA SEQUENCE LCPLQNGCIA AANNSWALYP GKKPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.435 176.300 0.226 0.000 1.140 1 M CA 0.000 55.370 55.300 0.117 0.000 0.988 1 M CB 0.000 32.647 32.600 0.078 0.000 1.302 2 Q N 1.182 121.074 119.800 0.153 0.000 2.349 2 Q HA 0.371 4.714 4.340 0.004 0.000 0.287 2 Q C 1.015 177.118 176.000 0.170 0.000 1.044 2 Q CA 0.995 56.877 55.803 0.132 0.000 0.918 2 Q CB 1.557 30.344 28.738 0.081 0.000 1.242 2 Q HN 0.832 nan 8.270 nan 0.000 0.405 3 A N 2.796 125.679 122.820 0.105 0.000 1.908 3 A HA -0.243 4.079 4.320 0.004 0.000 0.218 3 A C 2.070 179.710 177.584 0.093 0.000 1.181 3 A CA 2.163 54.241 52.037 0.069 0.000 0.627 3 A CB -0.963 18.014 19.000 -0.038 0.000 0.818 3 A HN 0.939 nan 8.150 nan 0.000 0.445 4 S N -0.712 115.024 115.700 0.059 0.000 2.399 4 S HA -0.256 4.216 4.470 0.004 0.000 0.231 4 S C 2.034 176.687 174.600 0.089 0.000 1.022 4 S CA 1.436 59.664 58.200 0.047 0.000 0.983 4 S CB -0.442 62.772 63.200 0.024 0.000 0.803 4 S HN 0.714 nan 8.310 nan 0.000 0.480 5 Q N -0.153 119.717 119.800 0.117 0.000 2.137 5 Q HA -0.010 4.333 4.340 0.004 0.000 0.198 5 Q C 1.849 177.948 176.000 0.164 0.000 0.960 5 Q CA 0.928 56.800 55.803 0.115 0.000 0.847 5 Q CB -0.242 28.552 28.738 0.095 0.000 0.915 5 Q HN 0.644 nan 8.270 nan 0.000 0.448 6 F N 0.700 120.697 119.950 0.078 0.000 2.069 6 F HA -0.260 4.270 4.527 0.005 0.000 0.298 6 F C 2.318 178.212 175.800 0.157 0.000 1.113 6 F CA 1.948 60.021 58.000 0.122 0.000 1.214 6 F CB -0.220 38.884 39.000 0.174 0.000 0.978 6 F HN 0.040 nan 8.300 nan 0.000 0.474 7 S N 0.517 116.465 115.700 0.413 0.000 2.359 7 S HA -0.239 4.233 4.470 0.004 0.000 0.224 7 S C 2.230 176.952 174.600 0.203 0.000 1.035 7 S CA 1.158 59.490 58.200 0.219 0.000 1.018 7 S CB -0.958 62.198 63.200 -0.073 0.000 0.876 7 S HN 0.547 nan 8.310 nan 0.000 0.448 8 A N 1.371 124.273 122.820 0.138 0.000 1.898 8 A HA -0.153 4.170 4.320 0.004 0.000 0.216 8 A C 2.146 179.809 177.584 0.132 0.000 1.181 8 A CA 1.332 53.440 52.037 0.118 0.000 0.620 8 A CB -0.602 18.447 19.000 0.082 0.000 0.819 8 A HN 0.544 nan 8.150 nan 0.000 0.442 9 Q N -0.567 119.293 119.800 0.100 0.000 2.119 9 Q HA -0.089 4.253 4.340 0.004 0.000 0.201 9 Q C 2.133 178.210 176.000 0.128 0.000 0.972 9 Q CA 1.497 57.345 55.803 0.076 0.000 0.847 9 Q CB -0.285 28.443 28.738 -0.016 0.000 0.903 9 Q HN 0.496 nan 8.270 nan 0.000 0.433 10 V N 1.110 121.099 119.914 0.124 0.000 2.358 10 V HA -0.236 3.886 4.120 0.004 0.000 0.246 10 V C 2.170 178.489 176.094 0.375 0.000 1.047 10 V CA 1.416 63.836 62.300 0.200 0.000 1.035 10 V CB -0.416 31.528 31.823 0.201 0.000 0.658 10 V HN 0.338 nan 8.190 nan 0.000 0.452 11 L N -0.260 121.173 121.223 0.349 0.000 2.046 11 L HA -0.172 4.170 4.340 0.004 0.000 0.208 11 L C 2.383 179.429 176.870 0.292 0.000 1.077 11 L CA 1.532 56.569 54.840 0.328 0.000 0.747 11 L CB -0.716 41.495 42.059 0.253 0.000 0.896 11 L HN 0.372 nan 8.230 nan 0.000 0.432 12 D N -0.872 119.672 120.400 0.240 0.000 2.144 12 D HA -0.233 4.410 4.640 0.004 0.000 0.199 12 D C 1.743 178.176 176.300 0.222 0.000 0.984 12 D CA 1.139 55.251 54.000 0.186 0.000 0.834 12 D CB -0.182 40.709 40.800 0.153 0.000 0.955 12 D HN 0.449 nan 8.370 nan 0.000 0.465 13 W N 0.957 122.341 121.300 0.141 0.000 2.379 13 W HA -0.260 4.402 4.660 0.003 0.000 0.307 13 W C 2.277 178.920 176.519 0.207 0.000 1.200 13 W CA 1.075 58.530 57.345 0.182 0.000 1.297 13 W CB -0.730 28.799 29.460 0.116 0.000 1.140 13 W HN -0.051 nan 8.180 nan 0.000 0.507 14 Y N 1.706 122.070 120.300 0.106 0.000 2.165 14 Y HA -0.302 4.251 4.550 0.005 0.000 0.286 14 Y C 2.475 178.244 175.900 -0.218 0.000 1.155 14 Y CA 2.552 60.569 58.100 -0.138 0.000 1.164 14 Y CB -0.999 37.531 38.460 0.117 0.000 0.978 14 Y HN 0.061 nan 8.280 nan 0.000 0.513 15 D N -0.043 120.299 120.400 -0.098 0.000 2.149 15 D HA -0.203 4.439 4.640 0.004 0.000 0.198 15 D C 1.507 177.608 176.300 -0.333 0.000 0.990 15 D CA 1.713 55.608 54.000 -0.176 0.000 0.839 15 D CB 0.062 40.839 40.800 -0.039 0.000 0.948 15 D HN 0.466 nan 8.370 nan 0.000 0.460 16 K N -1.650 118.510 120.400 -0.400 0.000 2.348 16 K HA 0.008 4.330 4.320 0.004 0.000 0.194 16 K C 0.968 177.034 176.600 -0.890 0.000 1.052 16 K CA 0.236 56.166 56.287 -0.596 0.000 1.004 16 K CB 0.567 32.703 32.500 -0.606 0.000 0.873 16 K HN 0.193 nan 8.250 nan 0.000 0.523 17 Y N 0.029 119.899 120.300 -0.717 0.000 2.563 17 Y HA 0.262 4.814 4.550 0.003 0.000 0.250 17 Y C 1.049 176.402 175.900 -0.911 0.000 1.126 17 Y CA -0.779 56.844 58.100 -0.795 0.000 1.231 17 Y CB 0.867 38.761 38.460 -0.944 0.000 1.288 17 Y HN -0.076 nan 8.280 nan 0.000 0.537 18 G N 1.031 109.279 108.800 -0.921 0.000 2.539 18 G HA2 0.361 4.323 3.960 0.004 0.000 0.258 18 G HA3 0.361 4.323 3.960 0.004 0.000 0.258 18 G C -0.270 174.324 174.900 -0.511 0.000 1.202 18 G CA -0.707 43.925 45.100 -0.781 0.000 0.851 18 G HN 0.125 nan 8.290 nan 0.000 0.556 19 R N 0.484 120.879 120.500 -0.176 0.000 2.234 19 R HA 0.245 4.588 4.340 0.004 0.000 0.324 19 R C 0.167 176.428 176.300 -0.065 0.000 1.054 19 R CA -0.059 55.982 56.100 -0.098 0.000 0.912 19 R CB 1.035 31.340 30.300 0.009 0.000 1.030 19 R HN 0.555 nan 8.270 nan 0.000 0.455 20 K N 0.199 120.518 120.400 -0.135 0.000 2.517 20 K HA 0.045 4.367 4.320 0.004 0.000 0.210 20 K C 0.697 177.231 176.600 -0.110 0.000 1.166 20 K CA 0.109 56.351 56.287 -0.076 0.000 1.030 20 K CB 1.346 33.776 32.500 -0.117 0.000 0.974 20 K HN 0.540 nan 8.250 nan 0.000 0.585 21 T N -1.297 113.164 114.554 -0.154 0.000 3.134 21 T HA 0.320 4.673 4.350 0.004 0.000 0.260 21 T C 0.522 175.057 174.700 -0.275 0.000 1.027 21 T CA -0.460 61.534 62.100 -0.176 0.000 0.913 21 T CB -0.176 68.605 68.868 -0.145 0.000 1.046 21 T HN -0.068 nan 8.240 nan 0.000 0.553 22 L N 1.477 122.453 121.223 -0.412 0.000 2.467 22 L HA 0.246 4.588 4.340 0.004 0.000 0.270 22 L C -1.157 175.227 176.870 -0.811 0.000 1.205 22 L CA -1.998 52.369 54.840 -0.788 0.000 0.828 22 L CB 0.510 41.832 42.059 -1.229 0.000 1.101 22 L HN -0.052 nan 8.230 nan 0.000 0.479 23 P HA -0.192 nan 4.420 nan 0.000 0.216 23 P C 0.734 177.872 177.300 -0.270 0.000 1.153 23 P CA 1.508 64.377 63.100 -0.385 0.000 0.858 23 P CB -0.034 31.586 31.700 -0.133 0.000 0.789 24 W N -0.800 120.283 121.300 -0.363 0.000 3.310 24 W HA 0.229 4.892 4.660 0.005 0.000 0.259 24 W C 1.075 177.536 176.519 -0.096 0.000 1.324 24 W CA -0.062 57.109 57.345 -0.291 0.000 1.636 24 W CB -1.463 27.642 29.460 -0.591 0.000 1.104 24 W HN 0.059 nan 8.180 nan 0.000 0.722 25 Q N 0.422 120.132 119.800 -0.149 0.000 2.246 25 Q HA 0.153 4.495 4.340 0.004 0.000 0.222 25 Q C 0.248 176.246 176.000 -0.003 0.000 0.851 25 Q CA -0.095 55.685 55.803 -0.038 0.000 0.945 25 Q CB 0.766 29.439 28.738 -0.108 0.000 1.122 25 Q HN 0.154 nan 8.270 nan 0.000 0.508 26 I N 1.728 122.292 120.570 -0.011 0.000 2.359 26 I HA 0.141 4.314 4.170 0.004 0.000 0.294 26 I C -0.389 175.770 176.117 0.071 0.000 0.987 26 I CA -0.367 60.945 61.300 0.020 0.000 1.225 26 I CB 1.001 39.000 38.000 -0.001 0.000 1.366 26 I HN 0.124 nan 8.210 nan 0.000 0.466 27 D N 3.871 124.314 120.400 0.071 0.000 2.697 27 D HA -0.196 4.446 4.640 0.004 0.000 0.235 27 D C -0.035 176.335 176.300 0.118 0.000 1.167 27 D CA 0.870 54.923 54.000 0.089 0.000 0.656 27 D CB -0.733 40.122 40.800 0.091 0.000 1.025 27 D HN 0.519 nan 8.370 nan 0.000 0.419 28 K N 0.558 121.027 120.400 0.115 0.000 2.414 28 K HA 0.355 4.677 4.320 0.004 0.000 0.272 28 K C 0.817 177.497 176.600 0.133 0.000 0.993 28 K CA 0.455 56.824 56.287 0.136 0.000 0.964 28 K CB 0.624 33.199 32.500 0.124 0.000 0.925 28 K HN 0.349 nan 8.250 nan 0.000 0.487 29 T N -0.966 113.675 114.554 0.146 0.000 2.868 29 T HA 0.258 4.610 4.350 0.004 0.000 0.306 29 T C -2.490 172.263 174.700 0.089 0.000 1.224 29 T CA -1.855 60.325 62.100 0.133 0.000 1.012 29 T CB 1.865 70.839 68.868 0.177 0.000 1.221 29 T HN 0.141 nan 8.240 nan 0.000 0.499 30 P HA -0.097 nan 4.420 nan 0.000 0.216 30 P C 1.078 178.141 177.300 -0.394 0.000 1.150 30 P CA 0.806 63.809 63.100 -0.161 0.000 0.837 30 P CB -0.150 31.488 31.700 -0.103 0.000 0.786 31 Y N 1.388 121.473 120.300 -0.359 0.000 2.128 31 Y HA -0.218 4.333 4.550 0.002 0.000 0.284 31 Y C 1.909 177.883 175.900 0.124 0.000 1.154 31 Y CA 1.717 59.725 58.100 -0.154 0.000 1.149 31 Y CB -0.733 37.782 38.460 0.092 0.000 0.976 31 Y HN -0.165 nan 8.280 nan 0.000 0.505 32 K N -0.743 119.702 120.400 0.074 0.000 2.097 32 K HA -0.110 4.212 4.320 0.004 0.000 0.205 32 K C 2.017 178.704 176.600 0.145 0.000 1.050 32 K CA 1.545 57.919 56.287 0.145 0.000 0.938 32 K CB -0.332 32.370 32.500 0.337 0.000 0.718 32 K HN 0.204 nan 8.250 nan 0.000 0.442 33 V N 0.246 120.208 119.914 0.079 0.000 2.358 33 V HA -0.218 3.905 4.120 0.004 0.000 0.246 33 V C 1.937 178.020 176.094 -0.019 0.000 1.047 33 V CA 1.631 63.948 62.300 0.028 0.000 1.035 33 V CB -0.527 31.328 31.823 0.052 0.000 0.658 33 V HN 0.503 nan 8.190 nan 0.000 0.452 34 W N 0.867 122.034 121.300 -0.221 0.000 2.335 34 W HA -0.233 4.435 4.660 0.013 0.000 0.311 34 W C 2.122 178.561 176.519 -0.133 0.000 1.213 34 W CA 1.906 59.142 57.345 -0.182 0.000 1.274 34 W CB -0.634 28.661 29.460 -0.276 0.000 1.148 34 W HN 0.227 nan 8.180 nan 0.000 0.498 35 L N 1.770 122.750 121.223 -0.406 0.000 2.012 35 L HA -0.205 4.138 4.340 0.004 0.000 0.210 35 L C 2.866 179.507 176.870 -0.382 0.000 1.073 35 L CA 3.114 57.599 54.840 -0.593 0.000 0.748 35 L CB -1.461 40.352 42.059 -0.411 0.000 0.891 35 L HN 0.223 nan 8.230 nan 0.000 0.431 36 S N -1.665 113.855 115.700 -0.300 0.000 2.383 36 S HA -0.162 4.310 4.470 0.004 0.000 0.227 36 S C 1.845 176.072 174.600 -0.621 0.000 1.026 36 S CA 0.960 58.756 58.200 -0.673 0.000 0.981 36 S CB -0.659 61.762 63.200 -1.297 0.000 0.818 36 S HN 0.524 nan 8.310 nan 0.000 0.472 37 E N 1.212 121.156 120.200 -0.426 0.000 2.077 37 E HA -0.057 4.295 4.350 0.004 0.000 0.193 37 E C 2.364 178.809 176.600 -0.258 0.000 0.989 37 E CA 1.193 57.417 56.400 -0.293 0.000 0.800 37 E CB -0.658 28.956 29.700 -0.143 0.000 0.746 37 E HN 0.500 nan 8.360 nan 0.000 0.452 38 V N 1.300 121.034 119.914 -0.299 0.000 2.358 38 V HA -0.241 3.882 4.120 0.004 0.000 0.246 38 V C 2.447 178.459 176.094 -0.136 0.000 1.047 38 V CA 1.591 63.759 62.300 -0.220 0.000 1.035 38 V CB -0.472 31.151 31.823 -0.334 0.000 0.658 38 V HN 0.249 nan 8.190 nan 0.000 0.452 39 M N -0.763 118.706 119.600 -0.219 0.000 2.175 39 M HA -0.114 4.368 4.480 0.004 0.000 0.264 39 M C 2.036 178.162 176.300 -0.289 0.000 1.063 39 M CA 1.783 56.913 55.300 -0.284 0.000 1.119 39 M CB -0.347 32.001 32.600 -0.420 0.000 1.377 39 M HN 0.270 nan 8.290 nan 0.000 0.415 40 L N -0.454 120.581 121.223 -0.314 0.000 2.395 40 L HA -0.114 4.229 4.340 0.004 0.000 0.218 40 L C 2.360 179.123 176.870 -0.179 0.000 1.130 40 L CA 0.454 55.136 54.840 -0.263 0.000 0.826 40 L CB -0.492 41.374 42.059 -0.321 0.000 0.941 40 L HN 0.363 nan 8.230 nan 0.000 0.451 41 Q N 0.338 120.043 119.800 -0.159 0.000 2.112 41 Q HA -0.254 4.089 4.340 0.004 0.000 0.206 41 Q C 0.959 176.871 176.000 -0.147 0.000 0.987 41 Q CA 1.554 57.278 55.803 -0.131 0.000 0.858 41 Q CB -0.025 28.646 28.738 -0.111 0.000 0.905 41 Q HN 0.612 nan 8.270 nan 0.000 0.420 42 Q N -0.801 118.907 119.800 -0.154 0.000 2.055 42 Q HA 0.204 4.546 4.340 0.004 0.000 0.226 42 Q C -0.929 175.019 176.000 -0.086 0.000 0.805 42 Q CA -0.064 55.632 55.803 -0.178 0.000 1.072 42 Q CB 1.887 30.389 28.738 -0.393 0.000 1.219 42 Q HN 0.008 nan 8.270 nan 0.000 0.451 43 T N 1.001 115.492 114.554 -0.106 0.000 2.933 43 T HA 0.226 4.578 4.350 0.004 0.000 0.305 43 T C -0.763 173.882 174.700 -0.091 0.000 1.092 43 T CA -0.857 61.180 62.100 -0.104 0.000 1.008 43 T CB 1.913 70.667 68.868 -0.190 0.000 1.102 43 T HN 0.197 nan 8.240 nan 0.000 0.469 44 Q N 1.779 121.547 119.800 -0.054 0.000 2.394 44 Q HA 0.431 4.774 4.340 0.004 0.000 0.248 44 Q C 0.796 176.794 176.000 -0.004 0.000 0.992 44 Q CA -0.692 55.096 55.803 -0.025 0.000 0.888 44 Q CB 0.608 29.342 28.738 -0.006 0.000 1.257 44 Q HN 0.341 nan 8.270 nan 0.000 0.462 45 V N 2.265 122.200 119.914 0.035 0.000 2.278 45 V HA -0.386 3.737 4.120 0.004 0.000 0.251 45 V C 2.375 178.539 176.094 0.117 0.000 1.062 45 V CA 2.647 65.016 62.300 0.115 0.000 1.038 45 V CB -1.422 30.492 31.823 0.152 0.000 0.646 45 V HN 0.994 nan 8.190 nan 0.000 0.447 46 A N -0.632 122.231 122.820 0.070 0.000 1.940 46 A HA -0.246 4.077 4.320 0.004 0.000 0.219 46 A C 2.366 179.994 177.584 0.073 0.000 1.176 46 A CA 2.608 54.681 52.037 0.060 0.000 0.631 46 A CB -0.865 18.156 19.000 0.035 0.000 0.814 46 A HN 0.539 nan 8.150 nan 0.000 0.446 47 T N -0.885 113.707 114.554 0.062 0.000 2.896 47 T HA -0.022 4.331 4.350 0.004 0.000 0.263 47 T C 1.846 176.633 174.700 0.145 0.000 1.050 47 T CA 1.214 63.364 62.100 0.083 0.000 1.140 47 T CB -0.185 68.696 68.868 0.022 0.000 0.877 47 T HN 0.151 nan 8.240 nan 0.000 0.457 48 V N 1.688 121.652 119.914 0.083 0.000 2.358 48 V HA -0.118 4.004 4.120 0.004 0.000 0.246 48 V C 2.366 178.615 176.094 0.259 0.000 1.047 48 V CA 1.261 63.612 62.300 0.085 0.000 1.035 48 V CB -0.637 31.156 31.823 -0.050 0.000 0.658 48 V HN 0.485 nan 8.190 nan 0.000 0.452 49 I N 0.225 120.968 120.570 0.289 0.000 2.113 49 I HA -0.269 3.903 4.170 0.004 0.000 0.242 49 I C -0.065 176.214 176.117 0.270 0.000 1.057 49 I CA 2.164 63.652 61.300 0.313 0.000 1.314 49 I CB -1.749 36.345 38.000 0.157 0.000 1.022 49 I HN 0.362 nan 8.210 nan 0.000 0.408 50 P HA -0.172 nan 4.420 nan 0.000 0.216 50 P C 1.389 178.709 177.300 0.034 0.000 1.150 50 P CA 1.574 64.701 63.100 0.045 0.000 0.837 50 P CB -0.090 31.565 31.700 -0.074 0.000 0.786 51 Y N -2.470 117.883 120.300 0.089 0.000 2.242 51 Y HA -0.122 4.430 4.550 0.004 0.000 0.291 51 Y C 2.300 178.312 175.900 0.186 0.000 1.137 51 Y CA 1.011 59.168 58.100 0.094 0.000 1.181 51 Y CB -1.070 37.325 38.460 -0.108 0.000 0.989 51 Y HN -0.109 nan 8.280 nan 0.000 0.527 52 F N 1.213 121.283 119.950 0.200 0.000 2.134 52 F HA -0.205 4.323 4.527 0.002 0.000 0.299 52 F C 2.178 178.115 175.800 0.228 0.000 1.097 52 F CA 1.593 59.702 58.000 0.180 0.000 1.264 52 F CB -0.149 39.008 39.000 0.262 0.000 1.001 52 F HN -0.045 nan 8.300 nan 0.000 0.479 53 E N 0.413 120.774 120.200 0.268 0.000 2.077 53 E HA -0.190 4.162 4.350 0.004 0.000 0.193 53 E C 2.386 179.015 176.600 0.048 0.000 0.989 53 E CA 1.136 57.610 56.400 0.124 0.000 0.800 53 E CB -0.419 29.368 29.700 0.144 0.000 0.746 53 E HN 0.506 nan 8.360 nan 0.000 0.452 54 R N -0.441 120.111 120.500 0.086 0.000 2.092 54 R HA -0.073 4.269 4.340 0.004 0.000 0.231 54 R C 2.343 178.670 176.300 0.045 0.000 1.119 54 R CA 0.935 57.060 56.100 0.042 0.000 0.970 54 R CB -0.305 30.012 30.300 0.028 0.000 0.864 54 R HN 0.123 nan 8.270 nan 0.000 0.440 55 F N 0.391 120.340 119.950 -0.001 0.000 2.146 55 F HA -0.125 4.404 4.527 0.003 0.000 0.298 55 F C 2.420 178.253 175.800 0.055 0.000 1.096 55 F CA 1.151 59.215 58.000 0.107 0.000 1.275 55 F CB -0.104 38.981 39.000 0.143 0.000 1.008 55 F HN -0.082 nan 8.300 nan 0.000 0.480 56 M N -0.652 118.966 119.600 0.029 0.000 2.296 56 M HA -0.070 4.413 4.480 0.004 0.000 0.265 56 M C 2.411 178.734 176.300 0.038 0.000 1.064 56 M CA 1.336 56.633 55.300 -0.005 0.000 1.109 56 M CB -1.659 30.814 32.600 -0.211 0.000 1.396 56 M HN 0.167 nan 8.290 nan 0.000 0.430 57 A N -0.111 122.698 122.820 -0.019 0.000 1.897 57 A HA -0.144 4.178 4.320 0.004 0.000 0.215 57 A C 2.316 179.832 177.584 -0.114 0.000 1.181 57 A CA 1.667 53.678 52.037 -0.043 0.000 0.620 57 A CB -0.456 18.513 19.000 -0.051 0.000 0.821 57 A HN 0.388 nan 8.150 nan 0.000 0.443 58 R N -0.963 119.381 120.500 -0.259 0.000 2.093 58 R HA 0.065 4.407 4.340 0.004 0.000 0.224 58 R C -0.598 175.351 176.300 -0.584 0.000 1.101 58 R CA 1.013 56.784 56.100 -0.549 0.000 0.979 58 R CB -0.391 29.333 30.300 -0.961 0.000 0.877 58 R HN 0.394 nan 8.270 nan 0.000 0.441 59 F N 0.211 120.197 119.950 0.060 0.000 2.449 59 F HA 0.413 4.943 4.527 0.006 0.000 0.344 59 F C -1.832 174.096 175.800 0.215 0.000 1.180 59 F CA -2.469 55.618 58.000 0.147 0.000 1.209 59 F CB 1.991 41.136 39.000 0.240 0.000 1.440 59 F HN -0.050 nan 8.300 nan 0.000 0.526 60 P HA -0.098 nan 4.420 nan 0.000 0.218 60 P C 0.559 177.979 177.300 0.200 0.000 1.148 60 P CA 1.388 64.620 63.100 0.219 0.000 0.822 60 P CB 0.161 31.934 31.700 0.122 0.000 0.784 61 T N -6.156 108.443 114.554 0.076 0.000 2.901 61 T HA 0.312 4.664 4.350 0.004 0.000 0.293 61 T C 0.730 175.193 174.700 -0.395 0.000 1.084 61 T CA -0.754 61.207 62.100 -0.233 0.000 1.008 61 T CB 1.473 70.280 68.868 -0.101 0.000 1.170 61 T HN -0.239 nan 8.240 nan 0.000 0.509 62 V N 1.402 120.892 119.914 -0.707 0.000 2.594 62 V HA -0.088 4.034 4.120 0.004 0.000 0.253 62 V C 2.322 178.383 176.094 -0.055 0.000 1.069 62 V CA 2.752 64.855 62.300 -0.327 0.000 1.082 62 V CB -1.184 30.545 31.823 -0.157 0.000 0.680 62 V HN 1.122 nan 8.190 nan 0.000 0.469 63 T N -0.303 114.216 114.554 -0.058 0.000 2.867 63 T HA -0.131 4.222 4.350 0.004 0.000 0.268 63 T C 1.572 176.302 174.700 0.051 0.000 1.057 63 T CA 1.471 63.570 62.100 -0.003 0.000 1.136 63 T CB -0.343 68.522 68.868 -0.005 0.000 0.874 63 T HN 0.579 nan 8.240 nan 0.000 0.466 64 D N 1.063 121.518 120.400 0.091 0.000 2.144 64 D HA -0.050 4.592 4.640 0.004 0.000 0.199 64 D C 2.064 178.512 176.300 0.246 0.000 0.984 64 D CA 0.695 54.816 54.000 0.203 0.000 0.834 64 D CB -0.229 40.738 40.800 0.278 0.000 0.955 64 D HN 0.222 nan 8.370 nan 0.000 0.465 65 L N 1.150 122.438 121.223 0.108 0.000 2.056 65 L HA -0.020 4.322 4.340 0.004 0.000 0.207 65 L C 2.188 179.079 176.870 0.036 0.000 1.078 65 L CA 1.630 56.340 54.840 -0.217 0.000 0.749 65 L CB -0.762 41.247 42.059 -0.084 0.000 0.901 65 L HN -0.069 nan 8.230 nan 0.000 0.433 66 A N -0.362 122.493 122.820 0.058 0.000 1.902 66 A HA -0.203 4.120 4.320 0.004 0.000 0.217 66 A C 1.994 179.604 177.584 0.043 0.000 1.181 66 A CA 1.865 53.893 52.037 -0.015 0.000 0.623 66 A CB -0.767 18.206 19.000 -0.046 0.000 0.818 66 A HN 0.594 nan 8.150 nan 0.000 0.443 67 N N 0.192 118.944 118.700 0.087 0.000 2.494 67 N HA 0.133 4.875 4.740 0.004 0.000 0.182 67 N C 0.635 176.240 175.510 0.158 0.000 1.076 67 N CA 0.803 53.914 53.050 0.101 0.000 0.908 67 N CB -0.459 38.079 38.487 0.084 0.000 0.967 67 N HN 0.495 nan 8.380 nan 0.000 0.449 68 A N 1.501 124.455 122.820 0.223 0.000 2.351 68 A HA 0.432 4.754 4.320 0.004 0.000 0.257 68 A C -2.215 175.483 177.584 0.190 0.000 1.087 68 A CA -0.992 51.182 52.037 0.228 0.000 0.798 68 A CB -0.070 19.128 19.000 0.330 0.000 1.033 68 A HN -0.030 nan 8.150 nan 0.000 0.488 69 P HA 0.105 nan 4.420 nan 0.000 0.271 69 P C 0.914 178.182 177.300 -0.053 0.000 1.216 69 P CA -0.458 62.686 63.100 0.073 0.000 0.776 69 P CB 0.561 32.294 31.700 0.055 0.000 0.881 70 L N 3.174 124.351 121.223 -0.078 0.000 2.079 70 L HA -0.206 4.137 4.340 0.004 0.000 0.210 70 L C 1.338 178.152 176.870 -0.094 0.000 1.081 70 L CA 2.121 56.818 54.840 -0.239 0.000 0.752 70 L CB -1.068 40.973 42.059 -0.029 0.000 0.896 70 L HN 0.266 nan 8.230 nan 0.000 0.433 71 D N -0.429 119.964 120.400 -0.011 0.000 2.182 71 D HA -0.237 4.406 4.640 0.004 0.000 0.201 71 D C 2.074 178.421 176.300 0.079 0.000 0.986 71 D CA 1.421 55.442 54.000 0.034 0.000 0.847 71 D CB 0.038 40.854 40.800 0.028 0.000 0.942 71 D HN 0.626 nan 8.370 nan 0.000 0.467 72 E N 0.157 120.394 120.200 0.062 0.000 2.152 72 E HA -0.093 4.259 4.350 0.004 0.000 0.192 72 E C 1.961 178.677 176.600 0.192 0.000 0.983 72 E CA 0.376 56.846 56.400 0.117 0.000 0.818 72 E CB 0.311 30.073 29.700 0.102 0.000 0.758 72 E HN 0.003 nan 8.360 nan 0.000 0.467 73 V N 1.280 121.264 119.914 0.116 0.000 2.307 73 V HA -0.247 3.876 4.120 0.004 0.000 0.245 73 V C 2.390 178.672 176.094 0.313 0.000 1.045 73 V CA 1.361 63.761 62.300 0.167 0.000 1.024 73 V CB -0.421 31.359 31.823 -0.073 0.000 0.651 73 V HN 0.344 nan 8.190 nan 0.000 0.449 74 L N -0.438 120.920 121.223 0.225 0.000 2.083 74 L HA -0.200 4.142 4.340 0.004 0.000 0.209 74 L C 2.636 179.750 176.870 0.407 0.000 1.083 74 L CA 1.839 56.870 54.840 0.319 0.000 0.752 74 L CB -0.913 41.250 42.059 0.173 0.000 0.899 74 L HN 0.493 nan 8.230 nan 0.000 0.433 75 H N 0.868 120.079 119.070 0.234 0.000 2.353 75 H HA -0.123 4.435 4.556 0.004 0.000 0.300 75 H C 2.205 177.696 175.328 0.271 0.000 1.090 75 H CA 1.513 57.686 56.048 0.209 0.000 1.327 75 H CB 0.177 30.010 29.762 0.118 0.000 1.383 75 H HN 0.303 nan 8.280 nan 0.000 0.508 76 L N -0.570 120.842 121.223 0.315 0.000 2.291 76 L HA -0.143 4.199 4.340 0.004 0.000 0.214 76 L C 2.578 179.806 176.870 0.596 0.000 1.120 76 L CA 0.395 55.416 54.840 0.301 0.000 0.799 76 L CB -0.383 41.721 42.059 0.075 0.000 0.925 76 L HN 0.427 nan 8.230 nan 0.000 0.446 77 W N 1.046 122.606 121.300 0.433 0.000 2.584 77 W HA -0.029 4.634 4.660 0.005 0.000 0.264 77 W C 0.365 176.968 176.519 0.141 0.000 1.264 77 W CA 0.433 57.958 57.345 0.300 0.000 1.306 77 W CB 0.030 29.612 29.460 0.204 0.000 1.110 77 W HN -0.041 nan 8.180 nan 0.000 0.606 78 T N 1.446 116.245 114.554 0.408 0.000 2.709 78 T HA 0.187 4.539 4.350 0.004 0.000 0.269 78 T C 1.076 175.877 174.700 0.169 0.000 1.008 78 T CA 1.644 63.932 62.100 0.313 0.000 1.194 78 T CB -0.166 68.804 68.868 0.170 0.000 0.986 78 T HN 0.433 nan 8.240 nan 0.000 0.508 79 G N 2.575 111.404 108.800 0.048 0.000 2.253 79 G HA2 -0.195 3.768 3.960 0.004 0.000 0.209 79 G HA3 -0.195 3.768 3.960 0.004 0.000 0.209 79 G C 0.771 175.477 174.900 -0.324 0.000 0.997 79 G CA -0.043 45.041 45.100 -0.028 0.000 0.640 79 G HN 0.640 nan 8.290 nan 0.000 0.496 80 L N 1.290 122.101 121.223 -0.687 0.000 2.446 80 L HA 0.455 4.797 4.340 0.004 0.000 0.219 80 L C 1.814 178.410 176.870 -0.457 0.000 1.116 80 L CA 0.836 55.159 54.840 -0.862 0.000 0.844 80 L CB -0.338 40.719 42.059 -1.670 0.000 0.970 80 L HN 1.042 nan 8.230 nan 0.000 0.457 81 G N -0.923 107.619 108.800 -0.430 0.000 2.877 81 G HA2 -0.342 3.621 3.960 0.004 0.000 0.279 81 G HA3 -0.342 3.621 3.960 0.004 0.000 0.279 81 G C -0.380 174.423 174.900 -0.162 0.000 1.431 81 G CA -0.269 44.633 45.100 -0.330 0.000 0.883 81 G HN 0.230 nan 8.290 nan 0.000 0.547 82 Y N -2.342 117.952 120.300 -0.010 0.000 2.988 82 Y HA -0.217 4.336 4.550 0.004 0.000 0.193 82 Y C 1.510 177.431 175.900 0.034 0.000 1.388 82 Y CA 1.249 59.380 58.100 0.052 0.000 0.904 82 Y CB -2.211 36.270 38.460 0.034 0.000 1.297 82 Y HN 0.649 nan 8.280 nan 0.000 0.432 83 Y N -1.088 119.294 120.300 0.138 0.000 2.569 83 Y HA -0.150 4.402 4.550 0.003 0.000 0.293 83 Y C 2.193 178.014 175.900 -0.132 0.000 1.144 83 Y CA 0.803 58.880 58.100 -0.038 0.000 1.321 83 Y CB -0.186 38.267 38.460 -0.010 0.000 0.982 83 Y HN 0.612 nan 8.280 nan 0.000 0.558 84 A N 0.468 123.343 122.820 0.093 0.000 1.972 84 A HA -0.203 4.119 4.320 0.004 0.000 0.219 84 A C 2.266 179.808 177.584 -0.070 0.000 1.169 84 A CA 1.346 53.400 52.037 0.028 0.000 0.635 84 A CB -0.422 18.617 19.000 0.066 0.000 0.810 84 A HN 0.420 nan 8.150 nan 0.000 0.446 85 R N -0.567 119.861 120.500 -0.121 0.000 2.096 85 R HA -0.089 4.253 4.340 0.004 0.000 0.235 85 R C 2.435 178.427 176.300 -0.513 0.000 1.127 85 R CA 1.234 57.197 56.100 -0.228 0.000 0.968 85 R CB -0.409 29.821 30.300 -0.117 0.000 0.861 85 R HN 0.518 nan 8.270 nan 0.000 0.440 86 A N 1.118 123.422 122.820 -0.860 0.000 1.929 86 A HA -0.106 4.216 4.320 0.004 0.000 0.216 86 A C 2.060 179.437 177.584 -0.345 0.000 1.176 86 A CA 0.881 52.339 52.037 -0.966 0.000 0.628 86 A CB -0.240 18.029 19.000 -1.218 0.000 0.816 86 A HN 0.185 nan 8.150 nan 0.000 0.444 87 R N -0.246 120.138 120.500 -0.193 0.000 2.081 87 R HA -0.105 4.238 4.340 0.004 0.000 0.235 87 R C 1.867 178.169 176.300 0.004 0.000 1.131 87 R CA 1.682 57.757 56.100 -0.042 0.000 0.960 87 R CB -0.455 29.838 30.300 -0.012 0.000 0.856 87 R HN 0.671 nan 8.270 nan 0.000 0.436 88 N N 0.507 119.191 118.700 -0.027 0.000 2.270 88 N HA -0.124 4.619 4.740 0.004 0.000 0.181 88 N C 1.742 177.312 175.510 0.100 0.000 1.016 88 N CA 0.289 53.357 53.050 0.030 0.000 0.870 88 N CB 0.012 38.512 38.487 0.022 0.000 0.979 88 N HN 0.036 nan 8.380 nan 0.000 0.431 89 L N 0.549 121.795 121.223 0.038 0.000 2.046 89 L HA -0.202 4.140 4.340 0.004 0.000 0.208 89 L C 2.224 179.281 176.870 0.312 0.000 1.077 89 L CA 1.788 56.720 54.840 0.153 0.000 0.747 89 L CB -0.473 41.493 42.059 -0.155 0.000 0.896 89 L HN 0.210 nan 8.230 nan 0.000 0.432 90 H N -0.229 118.883 119.070 0.071 0.000 2.357 90 H HA -0.105 4.454 4.556 0.006 0.000 0.301 90 H C 2.173 177.546 175.328 0.075 0.000 1.082 90 H CA 1.931 58.021 56.048 0.070 0.000 1.342 90 H CB 0.093 29.865 29.762 0.018 0.000 1.389 90 H HN 0.285 nan 8.280 nan 0.000 0.511 91 K N -0.361 120.076 120.400 0.062 0.000 2.097 91 K HA -0.064 4.259 4.320 0.004 0.000 0.206 91 K C 2.332 178.918 176.600 -0.023 0.000 1.049 91 K CA 0.977 57.247 56.287 -0.028 0.000 0.933 91 K CB -0.065 32.439 32.500 0.005 0.000 0.717 91 K HN 0.312 nan 8.250 nan 0.000 0.442 92 A N 1.468 124.329 122.820 0.069 0.000 1.930 92 A HA -0.085 4.237 4.320 0.004 0.000 0.217 92 A C 2.360 179.903 177.584 -0.068 0.000 1.175 92 A CA 1.706 53.752 52.037 0.014 0.000 0.627 92 A CB -0.606 18.489 19.000 0.158 0.000 0.815 92 A HN 0.323 nan 8.150 nan 0.000 0.443 93 A N -0.513 122.352 122.820 0.075 0.000 1.902 93 A HA -0.222 4.100 4.320 0.004 0.000 0.217 93 A C 2.113 179.656 177.584 -0.069 0.000 1.181 93 A CA 1.657 53.725 52.037 0.053 0.000 0.623 93 A CB -0.581 18.544 19.000 0.209 0.000 0.818 93 A HN 0.652 nan 8.150 nan 0.000 0.443 94 Q N -1.083 118.639 119.800 -0.129 0.000 2.167 94 Q HA -0.221 4.122 4.340 0.004 0.000 0.202 94 Q C 2.267 178.187 176.000 -0.133 0.000 0.970 94 Q CA 1.486 57.197 55.803 -0.153 0.000 0.855 94 Q CB -0.151 28.460 28.738 -0.212 0.000 0.911 94 Q HN 0.874 nan 8.270 nan 0.000 0.438 95 Q N 0.427 120.146 119.800 -0.135 0.000 2.119 95 Q HA -0.127 4.216 4.340 0.004 0.000 0.201 95 Q C 1.979 177.876 176.000 -0.172 0.000 0.972 95 Q CA 1.045 56.756 55.803 -0.153 0.000 0.847 95 Q CB 0.228 28.883 28.738 -0.140 0.000 0.903 95 Q HN 0.201 nan 8.270 nan 0.000 0.433 96 V N 0.881 120.700 119.914 -0.158 0.000 2.358 96 V HA -0.225 3.898 4.120 0.004 0.000 0.246 96 V C 2.330 178.370 176.094 -0.091 0.000 1.047 96 V CA 1.709 63.939 62.300 -0.116 0.000 1.035 96 V CB -0.876 30.805 31.823 -0.237 0.000 0.658 96 V HN 0.518 nan 8.190 nan 0.000 0.452 97 A N -0.256 122.507 122.820 -0.096 0.000 1.898 97 A HA -0.180 4.142 4.320 0.004 0.000 0.216 97 A C 2.392 179.919 177.584 -0.095 0.000 1.181 97 A CA 2.394 54.386 52.037 -0.076 0.000 0.620 97 A CB -0.793 18.169 19.000 -0.064 0.000 0.819 97 A HN 0.508 nan 8.150 nan 0.000 0.442 98 T N 0.147 114.625 114.554 -0.126 0.000 2.809 98 T HA 0.048 4.401 4.350 0.004 0.000 0.260 98 T C 1.754 176.340 174.700 -0.190 0.000 1.039 98 T CA 1.379 63.398 62.100 -0.136 0.000 1.141 98 T CB -0.247 68.543 68.868 -0.131 0.000 0.869 98 T HN 0.333 nan 8.240 nan 0.000 0.437 99 L N -0.224 120.810 121.223 -0.315 0.000 2.354 99 L HA 0.133 4.476 4.340 0.004 0.000 0.212 99 L C 1.606 178.120 176.870 -0.594 0.000 1.091 99 L CA 0.827 55.367 54.840 -0.501 0.000 0.828 99 L CB -0.170 41.447 42.059 -0.737 0.000 0.973 99 L HN 0.327 nan 8.230 nan 0.000 0.461 100 H N -0.281 118.718 119.070 -0.118 0.000 2.512 100 H HA 0.285 4.833 4.556 -0.012 0.000 0.276 100 H C 1.271 176.550 175.328 -0.082 0.000 1.126 100 H CA 0.436 56.417 56.048 -0.111 0.000 1.060 100 H CB 0.597 30.262 29.762 -0.161 0.000 1.646 100 H HN 0.299 nan 8.280 nan 0.000 0.571 101 G N 1.077 109.869 108.800 -0.013 0.000 2.203 101 G HA2 -0.310 3.652 3.960 0.004 0.000 0.263 101 G HA3 -0.310 3.652 3.960 0.004 0.000 0.263 101 G C 1.336 176.234 174.900 -0.003 0.000 1.012 101 G CA 0.776 45.870 45.100 -0.010 0.000 0.749 101 G HN 0.922 nan 8.290 nan 0.000 0.512 102 G N -1.198 107.597 108.800 -0.008 0.000 2.176 102 G HA2 -0.253 3.709 3.960 0.004 0.000 0.253 102 G HA3 -0.253 3.709 3.960 0.004 0.000 0.253 102 G C 0.233 175.135 174.900 0.002 0.000 0.979 102 G CA 1.305 46.397 45.100 -0.013 0.000 0.641 102 G HN 1.383 nan 8.290 nan 0.000 0.530 103 K N 0.205 120.618 120.400 0.021 0.000 2.293 103 K HA 0.582 4.904 4.320 0.004 0.000 0.267 103 K C -0.129 176.487 176.600 0.026 0.000 1.010 103 K CA -1.171 55.140 56.287 0.040 0.000 0.875 103 K CB 0.332 32.854 32.500 0.036 0.000 1.106 103 K HN 0.003 nan 8.250 nan 0.000 0.450 104 F N 7.039 126.949 119.950 -0.068 0.000 2.612 104 F HA 0.010 4.545 4.527 0.012 0.000 0.389 104 F C -1.536 174.164 175.800 -0.165 0.000 1.055 104 F CA -0.922 57.005 58.000 -0.121 0.000 1.232 104 F CB 0.446 39.411 39.000 -0.057 0.000 1.044 104 F HN 0.509 nan 8.300 nan 0.000 0.560 105 P HA -0.036 nan 4.420 nan 0.000 0.266 105 P C -0.881 176.348 177.300 -0.117 0.000 1.195 105 P CA 0.169 62.998 63.100 -0.452 0.000 0.768 105 P CB 0.640 31.825 31.700 -0.857 0.000 0.838 106 E N 0.095 120.256 120.200 -0.065 0.000 2.624 106 E HA 0.098 4.450 4.350 0.004 0.000 0.210 106 E C 0.124 176.750 176.600 0.043 0.000 0.997 106 E CA -0.082 56.340 56.400 0.038 0.000 0.999 106 E CB 0.461 30.198 29.700 0.062 0.000 1.040 106 E HN 0.538 nan 8.360 nan 0.000 0.469 107 T N -2.900 111.644 114.554 -0.016 0.000 2.856 107 T HA 0.266 4.618 4.350 0.004 0.000 0.283 107 T C 0.526 175.226 174.700 -0.000 0.000 1.008 107 T CA -0.807 61.317 62.100 0.041 0.000 0.997 107 T CB 1.414 70.296 68.868 0.023 0.000 0.992 107 T HN -0.050 nan 8.240 nan 0.000 0.454 108 F N 2.056 121.946 119.950 -0.100 0.000 2.065 108 F HA -0.117 4.401 4.527 -0.014 0.000 0.298 108 F C 2.164 177.864 175.800 -0.167 0.000 1.112 108 F CA 2.036 59.890 58.000 -0.243 0.000 1.212 108 F CB -0.226 38.563 39.000 -0.351 0.000 0.975 108 F HN 0.710 nan 8.300 nan 0.000 0.476 109 E N 0.284 120.532 120.200 0.080 0.000 2.085 109 E HA -0.223 4.129 4.350 0.004 0.000 0.194 109 E C 2.062 178.593 176.600 -0.115 0.000 0.994 109 E CA 1.898 58.299 56.400 0.003 0.000 0.801 109 E CB -0.388 29.345 29.700 0.054 0.000 0.743 109 E HN 0.569 nan 8.360 nan 0.000 0.453 110 E N -0.182 119.939 120.200 -0.132 0.000 2.107 110 E HA -0.098 4.254 4.350 0.004 0.000 0.191 110 E C 2.017 178.454 176.600 -0.272 0.000 0.982 110 E CA 0.944 57.240 56.400 -0.173 0.000 0.809 110 E CB 0.106 29.660 29.700 -0.243 0.000 0.756 110 E HN 0.075 nan 8.360 nan 0.000 0.459 111 V N 1.277 120.992 119.914 -0.332 0.000 2.379 111 V HA -0.178 3.945 4.120 0.004 0.000 0.245 111 V C 2.260 178.151 176.094 -0.338 0.000 1.044 111 V CA 1.702 63.789 62.300 -0.355 0.000 1.036 111 V CB -0.519 31.124 31.823 -0.299 0.000 0.664 111 V HN 0.286 nan 8.190 nan 0.000 0.453 112 A N -0.128 122.424 122.820 -0.447 0.000 2.172 112 A HA 0.083 4.405 4.320 0.004 0.000 0.216 112 A C 2.198 179.663 177.584 -0.198 0.000 1.154 112 A CA 1.487 53.298 52.037 -0.376 0.000 0.701 112 A CB -0.448 18.248 19.000 -0.507 0.000 0.789 112 A HN 0.553 nan 8.150 nan 0.000 0.465 113 A N -0.685 122.030 122.820 -0.173 0.000 2.169 113 A HA 0.403 4.725 4.320 0.004 0.000 0.212 113 A C 0.852 178.376 177.584 -0.099 0.000 1.153 113 A CA -0.141 51.830 52.037 -0.109 0.000 0.756 113 A CB -0.294 18.654 19.000 -0.086 0.000 0.813 113 A HN 0.430 nan 8.150 nan 0.000 0.471 114 L N 0.885 122.032 121.223 -0.128 0.000 2.426 114 L HA 0.225 4.567 4.340 0.004 0.000 0.271 114 L C -2.318 174.534 176.870 -0.030 0.000 1.169 114 L CA -1.921 52.855 54.840 -0.106 0.000 0.836 114 L CB 0.383 42.334 42.059 -0.178 0.000 1.112 114 L HN 0.014 nan 8.230 nan 0.000 0.465 115 P HA 0.043 nan 4.420 nan 0.000 0.265 115 P C 0.706 178.052 177.300 0.077 0.000 1.193 115 P CA 0.638 63.755 63.100 0.027 0.000 0.765 115 P CB 0.772 32.488 31.700 0.027 0.000 0.823 116 G N 1.203 110.039 108.800 0.058 0.000 2.179 116 G HA2 -0.201 3.761 3.960 0.004 0.000 0.260 116 G HA3 -0.201 3.761 3.960 0.004 0.000 0.260 116 G C -0.050 174.906 174.900 0.093 0.000 0.977 116 G CA -0.058 45.086 45.100 0.072 0.000 0.641 116 G HN 0.526 nan 8.290 nan 0.000 0.533 117 V N 0.893 120.856 119.914 0.082 0.000 2.384 117 V HA 0.777 4.900 4.120 0.004 0.000 0.287 117 V C 0.983 177.081 176.094 0.007 0.000 1.020 117 V CA -0.021 62.321 62.300 0.070 0.000 0.850 117 V CB 1.268 33.133 31.823 0.069 0.000 0.987 117 V HN 0.668 nan 8.190 nan 0.000 0.436 118 G N 3.018 111.831 108.800 0.021 0.000 2.642 118 G HA2 0.396 4.358 3.960 0.004 0.000 0.291 118 G HA3 0.396 4.358 3.960 0.004 0.000 0.291 118 G C 0.640 175.550 174.900 0.017 0.000 1.345 118 G CA -0.493 44.621 45.100 0.024 0.000 1.043 118 G HN 0.643 nan 8.290 nan 0.000 0.528 119 R N -0.954 119.598 120.500 0.087 0.000 2.073 119 R HA -0.105 4.237 4.340 0.004 0.000 0.234 119 R C 2.612 179.083 176.300 0.285 0.000 1.134 119 R CA 2.163 58.360 56.100 0.162 0.000 0.952 119 R CB -0.589 29.778 30.300 0.112 0.000 0.850 119 R HN 0.468 nan 8.270 nan 0.000 0.433 120 S N -0.762 115.167 115.700 0.381 0.000 2.368 120 S HA -0.108 4.364 4.470 0.004 0.000 0.224 120 S C 1.745 176.477 174.600 0.219 0.000 1.029 120 S CA 1.851 60.295 58.200 0.406 0.000 0.988 120 S CB -0.276 63.099 63.200 0.291 0.000 0.838 120 S HN 0.524 nan 8.310 nan 0.000 0.462 121 T N 1.964 116.597 114.554 0.131 0.000 2.788 121 T HA 0.023 4.375 4.350 0.004 0.000 0.268 121 T C 2.028 176.764 174.700 0.061 0.000 1.044 121 T CA 1.264 63.415 62.100 0.086 0.000 1.139 121 T CB -0.611 68.302 68.868 0.075 0.000 0.867 121 T HN 0.512 nan 8.240 nan 0.000 0.454 122 A N 1.353 124.151 122.820 -0.037 0.000 1.898 122 A HA 0.147 4.470 4.320 0.004 0.000 0.216 122 A C 2.631 180.151 177.584 -0.107 0.000 1.181 122 A CA 1.750 53.656 52.037 -0.219 0.000 0.620 122 A CB -1.290 17.273 19.000 -0.728 0.000 0.819 122 A HN 0.506 nan 8.150 nan 0.000 0.442 123 G N -0.579 108.286 108.800 0.109 0.000 2.422 123 G HA2 0.036 3.999 3.960 0.004 0.000 0.218 123 G HA3 0.036 3.999 3.960 0.004 0.000 0.218 123 G C 1.702 176.747 174.900 0.242 0.000 1.146 123 G CA 1.366 46.614 45.100 0.247 0.000 0.769 123 G HN 0.758 nan 8.290 nan 0.000 0.547 124 A N 0.856 123.787 122.820 0.185 0.000 1.873 124 A HA 0.066 4.388 4.320 0.004 0.000 0.215 124 A C 2.388 180.054 177.584 0.137 0.000 1.186 124 A CA 1.221 53.351 52.037 0.155 0.000 0.616 124 A CB -0.358 18.705 19.000 0.105 0.000 0.823 124 A HN 0.360 nan 8.150 nan 0.000 0.442 125 I N -0.243 120.395 120.570 0.114 0.000 2.127 125 I HA -0.291 3.882 4.170 0.004 0.000 0.241 125 I C 2.368 178.561 176.117 0.126 0.000 1.075 125 I CA 1.418 62.781 61.300 0.105 0.000 1.334 125 I CB -0.377 37.692 38.000 0.115 0.000 1.040 125 I HN 0.289 nan 8.210 nan 0.000 0.405 126 L N 0.183 121.498 121.223 0.152 0.000 2.156 126 L HA -0.138 4.204 4.340 0.004 0.000 0.208 126 L C 2.786 179.821 176.870 0.276 0.000 1.095 126 L CA 1.417 56.387 54.840 0.217 0.000 0.770 126 L CB -0.640 41.569 42.059 0.250 0.000 0.914 126 L HN 0.363 nan 8.230 nan 0.000 0.439 127 S N 0.110 115.997 115.700 0.311 0.000 2.371 127 S HA -0.080 4.392 4.470 0.004 0.000 0.224 127 S C 1.943 176.661 174.600 0.198 0.000 1.029 127 S CA 0.621 58.992 58.200 0.285 0.000 0.978 127 S CB -0.615 62.773 63.200 0.314 0.000 0.833 127 S HN 0.323 nan 8.310 nan 0.000 0.466 128 L N 2.150 123.475 121.223 0.169 0.000 2.109 128 L HA -0.011 4.331 4.340 0.004 0.000 0.207 128 L C 3.062 180.009 176.870 0.128 0.000 1.086 128 L CA 1.400 56.322 54.840 0.136 0.000 0.760 128 L CB -0.653 41.479 42.059 0.122 0.000 0.910 128 L HN 0.587 nan 8.230 nan 0.000 0.437 129 S N -1.000 114.776 115.700 0.126 0.000 2.458 129 S HA 0.090 4.562 4.470 0.004 0.000 0.223 129 S C 1.548 176.216 174.600 0.113 0.000 1.019 129 S CA 0.206 58.475 58.200 0.114 0.000 0.937 129 S CB 0.073 63.331 63.200 0.097 0.000 0.788 129 S HN 0.383 nan 8.310 nan 0.000 0.511 130 L N 0.058 121.355 121.223 0.124 0.000 3.039 130 L HA 0.459 4.801 4.340 0.004 0.000 0.269 130 L C 1.405 178.339 176.870 0.106 0.000 1.169 130 L CA 0.196 55.102 54.840 0.110 0.000 0.986 130 L CB 0.383 42.509 42.059 0.112 0.000 1.377 130 L HN 0.479 nan 8.230 nan 0.000 0.575 131 G N 1.346 110.224 108.800 0.130 0.000 2.147 131 G HA2 -0.268 3.694 3.960 0.004 0.000 0.244 131 G HA3 -0.268 3.694 3.960 0.004 0.000 0.244 131 G C 0.197 175.172 174.900 0.124 0.000 1.005 131 G CA 0.083 45.265 45.100 0.136 0.000 0.713 131 G HN 0.311 nan 8.290 nan 0.000 0.515 132 K N -0.064 120.410 120.400 0.123 0.000 2.295 132 K HA 0.260 4.582 4.320 0.004 0.000 0.270 132 K C 0.257 176.853 176.600 -0.008 0.000 1.011 132 K CA -0.462 55.818 56.287 -0.012 0.000 0.953 132 K CB 0.353 32.976 32.500 0.204 0.000 0.956 132 K HN 0.581 nan 8.250 nan 0.000 0.477 133 H N 2.789 121.651 119.070 -0.346 0.000 3.216 133 H HA 0.106 4.666 4.556 0.006 0.000 0.263 133 H C -0.916 174.014 175.328 -0.664 0.000 1.601 133 H CA -0.372 55.441 56.048 -0.392 0.000 1.509 133 H CB -0.515 29.049 29.762 -0.330 0.000 1.759 133 H HN 0.240 nan 8.280 nan 0.000 0.533 134 F N 2.688 122.744 119.950 0.176 0.000 2.578 134 F HA 0.355 4.882 4.527 0.000 0.000 0.311 134 F C -2.266 173.645 175.800 0.186 0.000 1.094 134 F CA -2.449 55.634 58.000 0.138 0.000 0.923 134 F CB 2.327 41.430 39.000 0.172 0.000 1.230 134 F HN 0.261 nan 8.300 nan 0.000 0.450 135 P HA 0.608 nan 4.420 nan 0.000 0.283 135 P C -1.145 176.428 177.300 0.455 0.000 1.278 135 P CA -0.430 62.894 63.100 0.374 0.000 0.834 135 P CB 2.361 34.265 31.700 0.340 0.000 1.150 136 I N -2.657 118.103 120.570 0.317 0.000 3.108 136 I HA 0.699 4.871 4.170 0.004 0.000 0.312 136 I C -1.018 175.038 176.117 -0.101 0.000 1.095 136 I CA -1.442 59.988 61.300 0.218 0.000 1.000 136 I CB 2.296 40.384 38.000 0.146 0.000 1.229 136 I HN 0.108 nan 8.210 nan 0.000 0.454 137 L N 3.673 124.735 121.223 -0.270 0.000 2.392 137 L HA 0.382 4.724 4.340 0.004 0.000 0.262 137 L C -0.982 175.715 176.870 -0.289 0.000 1.498 137 L CA -0.036 54.491 54.840 -0.522 0.000 0.820 137 L CB 0.184 41.413 42.059 -1.383 0.000 0.990 137 L HN 0.871 nan 8.230 nan 0.000 0.520 138 D N -0.147 120.163 120.400 -0.150 0.000 2.539 138 D HA 0.361 5.003 4.640 0.004 0.000 0.276 138 D C 1.240 177.483 176.300 -0.096 0.000 1.206 138 D CA 0.025 53.967 54.000 -0.095 0.000 1.081 138 D CB 0.360 41.127 40.800 -0.056 0.000 1.142 138 D HN 0.163 nan 8.370 nan 0.000 0.595 139 G N -0.662 108.098 108.800 -0.067 0.000 2.440 139 G HA2 -0.318 3.645 3.960 0.004 0.000 0.218 139 G HA3 -0.318 3.645 3.960 0.004 0.000 0.218 139 G C 1.327 176.201 174.900 -0.043 0.000 1.154 139 G CA 0.784 45.855 45.100 -0.049 0.000 0.767 139 G HN 0.653 nan 8.290 nan 0.000 0.552 140 N N -0.167 118.506 118.700 -0.046 0.000 2.058 140 N HA -0.118 4.625 4.740 0.004 0.000 0.191 140 N C 2.240 177.723 175.510 -0.046 0.000 1.037 140 N CA 1.210 54.234 53.050 -0.043 0.000 0.848 140 N CB -0.125 38.336 38.487 -0.043 0.000 1.021 140 N HN 0.178 nan 8.380 nan 0.000 0.422 141 V N 1.625 121.502 119.914 -0.061 0.000 2.358 141 V HA -0.209 3.913 4.120 0.004 0.000 0.246 141 V C 2.009 178.070 176.094 -0.054 0.000 1.047 141 V CA 1.569 63.833 62.300 -0.060 0.000 1.035 141 V CB -0.407 31.361 31.823 -0.092 0.000 0.658 141 V HN 0.270 nan 8.190 nan 0.000 0.452 142 K N -0.182 120.169 120.400 -0.081 0.000 2.103 142 K HA -0.222 4.100 4.320 0.004 0.000 0.207 142 K C 2.387 178.989 176.600 0.003 0.000 1.048 142 K CA 1.661 57.908 56.287 -0.066 0.000 0.930 142 K CB -0.227 32.224 32.500 -0.082 0.000 0.716 142 K HN 0.307 nan 8.250 nan 0.000 0.444 143 R N 0.763 121.272 120.500 0.015 0.000 2.062 143 R HA -0.112 4.230 4.340 0.004 0.000 0.231 143 R C 2.137 178.474 176.300 0.061 0.000 1.136 143 R CA 1.217 57.348 56.100 0.052 0.000 0.948 143 R CB -0.191 30.127 30.300 0.031 0.000 0.845 143 R HN -0.038 nan 8.270 nan 0.000 0.430 144 V N 1.286 121.222 119.914 0.036 0.000 2.261 144 V HA -0.263 3.859 4.120 0.004 0.000 0.246 144 V C 2.349 178.518 176.094 0.124 0.000 1.047 144 V CA 1.830 64.165 62.300 0.059 0.000 1.015 144 V CB -0.440 31.412 31.823 0.050 0.000 0.642 144 V HN 0.342 nan 8.190 nan 0.000 0.446 145 L N 0.037 121.338 121.223 0.132 0.000 2.056 145 L HA -0.123 4.219 4.340 0.004 0.000 0.207 145 L C 2.742 179.703 176.870 0.152 0.000 1.078 145 L CA 1.525 56.475 54.840 0.183 0.000 0.749 145 L CB -0.853 41.250 42.059 0.074 0.000 0.901 145 L HN 0.358 nan 8.230 nan 0.000 0.433 146 A N 0.178 123.049 122.820 0.085 0.000 1.933 146 A HA -0.193 4.129 4.320 0.004 0.000 0.218 146 A C 2.398 179.960 177.584 -0.038 0.000 1.175 146 A CA 1.491 53.568 52.037 0.067 0.000 0.628 146 A CB -0.395 18.685 19.000 0.133 0.000 0.814 146 A HN 0.333 nan 8.150 nan 0.000 0.444 147 R N -1.612 118.905 120.500 0.030 0.000 2.062 147 R HA -0.068 4.274 4.340 0.004 0.000 0.226 147 R C 2.346 178.565 176.300 -0.134 0.000 1.125 147 R CA 1.245 57.336 56.100 -0.016 0.000 0.966 147 R CB -0.842 29.547 30.300 0.148 0.000 0.861 147 R HN 0.605 nan 8.270 nan 0.000 0.433 148 C N 0.068 119.318 119.300 -0.084 0.000 2.425 148 C HA -0.101 4.361 4.460 0.004 0.000 0.277 148 C C 1.650 176.384 174.990 -0.427 0.000 1.280 148 C CA 0.668 59.549 59.018 -0.229 0.000 1.744 148 C CB -0.593 27.043 27.740 -0.173 0.000 1.989 148 C HN 0.470 nan 8.230 nan 0.000 0.491 149 Y N 0.153 120.397 120.300 -0.093 0.000 2.555 149 Y HA 0.466 5.019 4.550 0.005 0.000 0.259 149 Y C 1.305 177.075 175.900 -0.217 0.000 1.179 149 Y CA 0.501 58.531 58.100 -0.117 0.000 1.230 149 Y CB -0.401 38.011 38.460 -0.081 0.000 1.146 149 Y HN 0.268 nan 8.280 nan 0.000 0.526 150 A N 0.185 122.787 122.820 -0.364 0.000 2.610 150 A HA -0.186 4.136 4.320 0.004 0.000 0.299 150 A C -0.306 177.081 177.584 -0.328 0.000 1.487 150 A CA 0.544 52.121 52.037 -0.766 0.000 0.743 150 A CB -2.260 16.507 19.000 -0.389 0.000 1.070 150 A HN 0.126 nan 8.150 nan 0.000 0.439 151 V N 2.492 122.305 119.914 -0.168 0.000 2.339 151 V HA 0.420 4.542 4.120 0.004 0.000 0.261 151 V C 1.104 177.363 176.094 0.275 0.000 1.058 151 V CA 0.262 62.605 62.300 0.071 0.000 0.897 151 V CB 0.589 32.445 31.823 0.055 0.000 1.052 151 V HN 1.074 nan 8.190 nan 0.000 0.480 152 S N 3.698 119.590 115.700 0.320 0.000 2.681 152 S HA 0.891 5.363 4.470 0.004 0.000 0.270 152 S C 0.382 175.090 174.600 0.180 0.000 1.209 152 S CA 0.063 58.443 58.200 0.301 0.000 0.988 152 S CB 1.575 64.914 63.200 0.232 0.000 1.006 152 S HN 1.988 nan 8.310 nan 0.000 0.558 153 G N -0.886 108.005 108.800 0.153 0.000 2.663 153 G HA2 -0.047 3.915 3.960 0.004 0.000 0.686 153 G HA3 -0.047 3.915 3.960 0.004 0.000 0.686 153 G C -1.115 173.916 174.900 0.219 0.000 1.246 153 G CA -0.496 44.700 45.100 0.159 0.000 0.795 153 G HN 1.219 nan 8.290 nan 0.000 0.627 154 W N 3.753 125.072 121.300 0.031 0.000 2.335 154 W HA 0.647 5.311 4.660 0.007 0.000 0.306 154 W C -1.673 174.864 176.519 0.030 0.000 1.216 154 W CA -2.399 54.963 57.345 0.027 0.000 1.237 154 W CB 1.316 30.788 29.460 0.019 0.000 1.243 154 W HN 0.391 nan 8.180 nan 0.000 0.493 155 P HA -0.094 nan 4.420 nan 0.000 0.229 155 P C 1.555 178.424 177.300 -0.720 0.000 1.150 155 P CA 1.722 64.592 63.100 -0.384 0.000 0.765 155 P CB 0.120 31.663 31.700 -0.261 0.000 0.783 156 G N -0.823 106.974 108.800 -1.672 0.000 2.534 156 G HA2 -0.156 3.807 3.960 0.004 0.000 0.217 156 G HA3 -0.156 3.807 3.960 0.004 0.000 0.217 156 G C 0.622 174.990 174.900 -0.887 0.000 1.128 156 G CA 0.125 44.016 45.100 -2.015 0.000 0.784 156 G HN 0.265 nan 8.290 nan 0.000 0.542 157 K N 0.163 120.301 120.400 -0.436 0.000 2.183 157 K HA 0.329 4.652 4.320 0.004 0.000 0.274 157 K C 1.217 177.768 176.600 -0.080 0.000 1.009 157 K CA -0.660 55.573 56.287 -0.091 0.000 0.888 157 K CB 1.386 33.934 32.500 0.081 0.000 1.078 157 K HN -0.106 nan 8.250 nan 0.000 0.459 158 K N 3.189 123.569 120.400 -0.034 0.000 2.059 158 K HA -0.267 4.056 4.320 0.004 0.000 0.212 158 K C 1.341 177.948 176.600 0.012 0.000 1.050 158 K CA 2.526 58.809 56.287 -0.007 0.000 0.927 158 K CB -0.034 32.471 32.500 0.008 0.000 0.714 158 K HN 0.778 nan 8.250 nan 0.000 0.447 159 E N -0.577 119.634 120.200 0.018 0.000 2.118 159 E HA -0.161 4.191 4.350 0.004 0.000 0.195 159 E C 1.793 178.408 176.600 0.024 0.000 0.992 159 E CA 1.589 58.004 56.400 0.025 0.000 0.804 159 E CB -0.372 29.346 29.700 0.030 0.000 0.741 159 E HN 0.112 nan 8.360 nan 0.000 0.458 160 V N 1.550 121.472 119.914 0.013 0.000 2.379 160 V HA -0.221 3.901 4.120 0.004 0.000 0.245 160 V C 2.494 178.581 176.094 -0.012 0.000 1.044 160 V CA 2.051 64.355 62.300 0.006 0.000 1.036 160 V CB -0.589 31.236 31.823 0.003 0.000 0.664 160 V HN 0.342 nan 8.190 nan 0.000 0.453 161 E N 0.713 120.899 120.200 -0.024 0.000 2.077 161 E HA -0.250 4.103 4.350 0.004 0.000 0.193 161 E C 2.006 178.683 176.600 0.129 0.000 0.989 161 E CA 1.802 58.205 56.400 0.003 0.000 0.800 161 E CB -0.189 29.527 29.700 0.025 0.000 0.746 161 E HN 0.741 nan 8.360 nan 0.000 0.452 162 N N 0.158 118.935 118.700 0.129 0.000 2.120 162 N HA -0.184 4.558 4.740 0.004 0.000 0.188 162 N C 1.902 177.482 175.510 0.118 0.000 1.024 162 N CA 1.055 54.198 53.050 0.154 0.000 0.852 162 N CB -0.080 38.453 38.487 0.077 0.000 1.003 162 N HN 0.070 nan 8.380 nan 0.000 0.424 163 K N 1.448 121.882 120.400 0.055 0.000 2.097 163 K HA -0.080 4.242 4.320 0.004 0.000 0.206 163 K C 1.895 178.493 176.600 -0.002 0.000 1.049 163 K CA 0.846 57.144 56.287 0.019 0.000 0.933 163 K CB -0.006 32.498 32.500 0.005 0.000 0.717 163 K HN 0.127 nan 8.250 nan 0.000 0.442 164 L N -0.692 120.520 121.223 -0.019 0.000 2.093 164 L HA -0.141 4.202 4.340 0.004 0.000 0.208 164 L C 2.170 178.987 176.870 -0.088 0.000 1.085 164 L CA 1.174 55.958 54.840 -0.094 0.000 0.755 164 L CB -0.364 41.596 42.059 -0.166 0.000 0.904 164 L HN 0.353 nan 8.230 nan 0.000 0.435 165 W N -0.183 121.092 121.300 -0.041 0.000 2.388 165 W HA -0.172 4.497 4.660 0.014 0.000 0.294 165 W C 2.825 179.312 176.519 -0.052 0.000 1.212 165 W CA 1.072 58.398 57.345 -0.033 0.000 1.271 165 W CB -0.079 29.366 29.460 -0.024 0.000 1.126 165 W HN 0.010 nan 8.180 nan 0.000 0.535 166 S N 0.527 116.329 115.700 0.171 0.000 2.383 166 S HA -0.159 4.314 4.470 0.004 0.000 0.227 166 S C 1.766 176.346 174.600 -0.034 0.000 1.026 166 S CA 1.095 59.326 58.200 0.052 0.000 0.981 166 S CB -0.592 62.614 63.200 0.010 0.000 0.818 166 S HN 0.190 nan 8.310 nan 0.000 0.472 167 L N 0.822 121.991 121.223 -0.090 0.000 2.056 167 L HA -0.081 4.261 4.340 0.004 0.000 0.207 167 L C 2.745 179.499 176.870 -0.193 0.000 1.078 167 L CA 1.127 55.834 54.840 -0.222 0.000 0.749 167 L CB -0.590 41.297 42.059 -0.287 0.000 0.901 167 L HN 0.324 nan 8.230 nan 0.000 0.433 168 S N -0.239 115.407 115.700 -0.090 0.000 2.368 168 S HA -0.278 4.194 4.470 0.004 0.000 0.225 168 S C 1.955 176.564 174.600 0.015 0.000 1.030 168 S CA 1.871 60.054 58.200 -0.028 0.000 0.999 168 S CB -0.141 63.064 63.200 0.008 0.000 0.844 168 S HN 0.484 nan 8.310 nan 0.000 0.459 169 E N 0.147 120.379 120.200 0.053 0.000 2.110 169 E HA -0.219 4.134 4.350 0.004 0.000 0.193 169 E C 2.169 178.730 176.600 -0.064 0.000 0.988 169 E CA 1.314 57.730 56.400 0.028 0.000 0.804 169 E CB -0.216 29.509 29.700 0.041 0.000 0.745 169 E HN 0.656 nan 8.360 nan 0.000 0.458 170 Q N -0.105 119.629 119.800 -0.109 0.000 2.084 170 Q HA -0.142 4.200 4.340 0.004 0.000 0.202 170 Q C 2.360 178.245 176.000 -0.193 0.000 0.978 170 Q CA 1.976 57.686 55.803 -0.154 0.000 0.844 170 Q CB 0.070 28.690 28.738 -0.197 0.000 0.898 170 Q HN 0.430 nan 8.270 nan 0.000 0.426 171 V N -3.198 116.567 119.914 -0.250 0.000 3.506 171 V HA 0.104 4.227 4.120 0.004 0.000 0.263 171 V C 0.753 176.612 176.094 -0.393 0.000 1.203 171 V CA 0.082 62.198 62.300 -0.307 0.000 1.133 171 V CB 0.179 31.653 31.823 -0.581 0.000 0.802 171 V HN -0.020 nan 8.190 nan 0.000 0.459 172 T N 5.468 119.840 114.554 -0.304 0.000 2.761 172 T HA 0.405 4.757 4.350 0.004 0.000 0.296 172 T C -1.994 172.480 174.700 -0.376 0.000 0.934 172 T CA -0.334 61.514 62.100 -0.421 0.000 1.091 172 T CB 1.175 70.034 68.868 -0.016 0.000 0.896 172 T HN 0.526 nan 8.240 nan 0.000 0.515 173 P HA 0.453 nan 4.420 nan 0.000 0.281 173 P C 0.210 177.368 177.300 -0.238 0.000 1.264 173 P CA -0.622 62.296 63.100 -0.302 0.000 0.824 173 P CB 1.358 32.889 31.700 -0.282 0.000 1.092 174 A N 1.474 124.119 122.820 -0.291 0.000 1.871 174 A HA 0.110 4.432 4.320 0.004 0.000 0.211 174 A C 0.954 178.397 177.584 -0.234 0.000 1.207 174 A CA 0.713 52.459 52.037 -0.486 0.000 0.620 174 A CB -0.856 17.648 19.000 -0.827 0.000 0.860 174 A HN 0.391 nan 8.150 nan 0.000 0.450 175 V N 0.927 120.749 119.914 -0.153 0.000 2.485 175 V HA 0.435 4.557 4.120 0.004 0.000 0.287 175 V C 1.456 177.547 176.094 -0.005 0.000 1.022 175 V CA 1.030 63.303 62.300 -0.046 0.000 1.067 175 V CB -0.185 31.617 31.823 -0.035 0.000 0.967 175 V HN 1.204 nan 8.190 nan 0.000 0.479 176 G N 3.777 112.603 108.800 0.045 0.000 2.143 176 G HA2 -0.237 3.725 3.960 0.004 0.000 0.248 176 G HA3 -0.237 3.725 3.960 0.004 0.000 0.248 176 G C 0.717 175.683 174.900 0.111 0.000 0.991 176 G CA 0.419 45.568 45.100 0.081 0.000 0.689 176 G HN 0.881 nan 8.290 nan 0.000 0.522 177 V N 1.116 121.092 119.914 0.104 0.000 2.392 177 V HA -0.190 3.932 4.120 0.004 0.000 0.249 177 V C 2.878 179.082 176.094 0.184 0.000 1.059 177 V CA 3.086 65.480 62.300 0.157 0.000 1.051 177 V CB 0.014 31.928 31.823 0.152 0.000 0.658 177 V HN 0.761 nan 8.190 nan 0.000 0.455 178 E N 0.427 120.710 120.200 0.139 0.000 2.150 178 E HA -0.273 4.079 4.350 0.004 0.000 0.193 178 E C 2.141 178.757 176.600 0.026 0.000 0.985 178 E CA 1.525 57.989 56.400 0.107 0.000 0.814 178 E CB -0.519 29.246 29.700 0.108 0.000 0.752 178 E HN 0.626 nan 8.360 nan 0.000 0.466 179 R N -0.493 120.011 120.500 0.007 0.000 2.075 179 R HA 0.066 4.408 4.340 0.004 0.000 0.226 179 R C 2.344 178.466 176.300 -0.298 0.000 1.114 179 R CA 1.246 57.220 56.100 -0.211 0.000 0.972 179 R CB -0.542 29.756 30.300 -0.003 0.000 0.869 179 R HN 0.165 nan 8.270 nan 0.000 0.437 180 F N 2.203 122.077 119.950 -0.127 0.000 2.102 180 F HA -0.182 4.347 4.527 0.003 0.000 0.298 180 F C 1.663 177.445 175.800 -0.031 0.000 1.105 180 F CA 1.525 59.499 58.000 -0.042 0.000 1.239 180 F CB -0.149 38.877 39.000 0.043 0.000 0.991 180 F HN -0.057 nan 8.300 nan 0.000 0.474 181 N N 0.291 119.001 118.700 0.017 0.000 2.188 181 N HA -0.190 4.552 4.740 0.004 0.000 0.184 181 N C 1.781 177.218 175.510 -0.122 0.000 1.018 181 N CA 1.294 54.317 53.050 -0.045 0.000 0.858 181 N CB -0.590 37.969 38.487 0.121 0.000 0.989 181 N HN 0.389 nan 8.380 nan 0.000 0.426 182 Q N 0.764 120.475 119.800 -0.149 0.000 2.123 182 Q HA 0.142 4.484 4.340 0.004 0.000 0.199 182 Q C 1.795 177.731 176.000 -0.107 0.000 0.966 182 Q CA 1.498 57.237 55.803 -0.108 0.000 0.845 182 Q CB -0.409 28.260 28.738 -0.115 0.000 0.907 182 Q HN 0.312 nan 8.270 nan 0.000 0.439 183 A N 0.119 122.771 122.820 -0.281 0.000 1.902 183 A HA -0.158 4.164 4.320 0.004 0.000 0.217 183 A C 2.000 179.559 177.584 -0.041 0.000 1.181 183 A CA 1.696 53.743 52.037 0.017 0.000 0.623 183 A CB -0.514 18.499 19.000 0.022 0.000 0.818 183 A HN 0.419 nan 8.150 nan 0.000 0.443 184 M N -0.893 118.542 119.600 -0.275 0.000 2.159 184 M HA -0.088 4.394 4.480 0.004 0.000 0.263 184 M C 2.260 178.489 176.300 -0.118 0.000 1.063 184 M CA 1.455 56.600 55.300 -0.257 0.000 1.110 184 M CB -1.117 31.270 32.600 -0.356 0.000 1.374 184 M HN 0.473 nan 8.290 nan 0.000 0.411 185 M N -0.530 119.028 119.600 -0.070 0.000 2.175 185 M HA -0.187 4.295 4.480 0.004 0.000 0.264 185 M C 1.489 177.803 176.300 0.022 0.000 1.063 185 M CA 1.252 56.540 55.300 -0.020 0.000 1.119 185 M CB -0.659 31.943 32.600 0.002 0.000 1.377 185 M HN 0.131 nan 8.290 nan 0.000 0.415 186 D N 0.958 121.412 120.400 0.090 0.000 2.104 186 D HA -0.111 4.531 4.640 0.004 0.000 0.194 186 D C 2.085 178.441 176.300 0.093 0.000 0.994 186 D CA 1.246 55.355 54.000 0.180 0.000 0.830 186 D CB -0.344 40.704 40.800 0.414 0.000 0.959 186 D HN 0.290 nan 8.370 nan 0.000 0.452 187 L N 0.310 121.506 121.223 -0.044 0.000 2.017 187 L HA -0.094 4.248 4.340 0.004 0.000 0.208 187 L C 2.529 179.310 176.870 -0.148 0.000 1.073 187 L CA 1.522 56.222 54.840 -0.233 0.000 0.745 187 L CB -0.716 41.105 42.059 -0.396 0.000 0.894 187 L HN 0.110 nan 8.230 nan 0.000 0.432 188 G N -0.976 107.763 108.800 -0.101 0.000 2.471 188 G HA2 -0.138 3.825 3.960 0.004 0.000 0.219 188 G HA3 -0.138 3.825 3.960 0.004 0.000 0.219 188 G C 1.644 176.508 174.900 -0.059 0.000 1.125 188 G CA 0.764 45.817 45.100 -0.077 0.000 0.775 188 G HN 0.479 nan 8.290 nan 0.000 0.548 189 A N 0.017 122.816 122.820 -0.035 0.000 1.943 189 A HA 0.389 4.711 4.320 0.004 0.000 0.213 189 A C 2.248 179.819 177.584 -0.022 0.000 1.181 189 A CA 1.156 53.182 52.037 -0.018 0.000 0.653 189 A CB -0.005 19.002 19.000 0.011 0.000 0.833 189 A HN 0.360 nan 8.150 nan 0.000 0.451 190 M N -1.478 118.112 119.600 -0.016 0.000 2.393 190 M HA 0.262 4.744 4.480 0.004 0.000 0.270 190 M C 1.113 177.375 176.300 -0.063 0.000 1.127 190 M CA 0.232 55.522 55.300 -0.017 0.000 1.104 190 M CB 0.556 33.182 32.600 0.044 0.000 1.523 190 M HN 0.208 nan 8.290 nan 0.000 0.546 191 I N -0.534 119.972 120.570 -0.108 0.000 3.196 191 I HA 0.037 4.209 4.170 0.004 0.000 0.248 191 I C 1.083 177.070 176.117 -0.217 0.000 1.105 191 I CA 0.491 61.688 61.300 -0.173 0.000 1.482 191 I CB -0.520 37.336 38.000 -0.239 0.000 1.400 191 I HN 0.153 nan 8.210 nan 0.000 0.464 192 C N 5.106 124.285 119.300 -0.201 0.000 2.615 192 C HA 0.350 4.812 4.460 0.004 0.000 0.503 192 C C 1.290 176.183 174.990 -0.162 0.000 1.039 192 C CA -0.360 58.543 59.018 -0.191 0.000 1.226 192 C CB -2.308 25.351 27.740 -0.136 0.000 1.447 192 C HN 0.511 nan 8.230 nan 0.000 0.572 193 T N 0.843 115.274 114.554 -0.206 0.000 2.849 193 T HA 0.276 4.629 4.350 0.004 0.000 0.284 193 T C 1.377 175.980 174.700 -0.160 0.000 1.004 193 T CA -0.534 61.468 62.100 -0.163 0.000 1.021 193 T CB 0.805 69.574 68.868 -0.164 0.000 1.013 193 T HN 0.658 nan 8.240 nan 0.000 0.527 194 R N 0.722 121.174 120.500 -0.081 0.000 2.096 194 R HA -0.048 4.294 4.340 0.004 0.000 0.240 194 R C 1.128 177.412 176.300 -0.025 0.000 1.139 194 R CA 1.649 57.742 56.100 -0.011 0.000 0.952 194 R CB -0.401 29.910 30.300 0.018 0.000 0.854 194 R HN 0.836 nan 8.270 nan 0.000 0.436 195 S N -0.183 115.447 115.700 -0.115 0.000 2.532 195 S HA 0.355 4.827 4.470 0.004 0.000 0.301 195 S C -0.623 173.730 174.600 -0.411 0.000 1.083 195 S CA -1.044 57.060 58.200 -0.160 0.000 1.025 195 S CB 2.175 65.378 63.200 0.005 0.000 1.056 195 S HN 0.198 nan 8.310 nan 0.000 0.494 196 K N 1.134 121.145 120.400 -0.647 0.000 3.730 196 K HA -0.113 4.209 4.320 0.004 0.000 0.276 196 K C -2.308 173.893 176.600 -0.666 0.000 0.904 196 K CA 0.482 56.411 56.287 -0.596 0.000 0.741 196 K CB -1.593 30.771 32.500 -0.226 0.000 1.542 196 K HN 0.643 nan 8.250 nan 0.000 0.446 197 P HA -0.043 nan 4.420 nan 0.000 0.268 197 P C -0.659 176.176 177.300 -0.775 0.000 1.205 197 P CA 0.243 62.889 63.100 -0.757 0.000 0.771 197 P CB 0.588 31.826 31.700 -0.769 0.000 0.858 198 K N 2.828 122.929 120.400 -0.499 0.000 2.222 198 K HA 0.098 4.420 4.320 0.004 0.000 0.243 198 K C 1.355 177.776 176.600 -0.298 0.000 1.160 198 K CA -0.440 55.630 56.287 -0.363 0.000 1.090 198 K CB -0.207 32.161 32.500 -0.219 0.000 1.694 198 K HN 0.457 nan 8.250 nan 0.000 0.361 199 H N 0.302 119.283 119.070 -0.148 0.000 2.357 199 H HA -0.173 4.385 4.556 0.004 0.000 0.296 199 H C 2.053 177.313 175.328 -0.113 0.000 1.108 199 H CA 2.055 58.028 56.048 -0.125 0.000 1.273 199 H CB -0.257 29.455 29.762 -0.082 0.000 1.367 199 H HN 0.488 nan 8.280 nan 0.000 0.498 200 S N 0.671 116.386 115.700 0.024 0.000 2.469 200 S HA -0.064 4.409 4.470 0.004 0.000 0.238 200 S C 1.955 176.521 174.600 -0.057 0.000 0.998 200 S CA 0.777 58.969 58.200 -0.013 0.000 0.957 200 S CB -0.493 62.700 63.200 -0.012 0.000 0.764 200 S HN 0.311 nan 8.310 nan 0.000 0.514 201 L N 0.413 121.580 121.223 -0.094 0.000 2.640 201 L HA 0.357 4.699 4.340 0.004 0.000 0.230 201 L C 0.755 177.516 176.870 -0.182 0.000 1.123 201 L CA -0.501 54.265 54.840 -0.123 0.000 0.900 201 L CB 0.422 42.413 42.059 -0.114 0.000 1.146 201 L HN 0.396 nan 8.230 nan 0.000 0.484 202 C N 1.830 121.012 119.300 -0.198 0.000 2.369 202 C HA 0.352 4.814 4.460 0.004 0.000 0.358 202 C C -0.738 174.087 174.990 -0.275 0.000 1.274 202 C CA -1.481 57.351 59.018 -0.310 0.000 1.935 202 C CB 0.881 28.480 27.740 -0.236 0.000 2.431 202 C HN 0.138 nan 8.230 nan 0.000 0.545 203 P HA -0.004 nan 4.420 nan 0.000 0.237 203 P C 0.654 177.824 177.300 -0.216 0.000 1.178 203 P CA 1.112 64.079 63.100 -0.222 0.000 0.766 203 P CB 0.078 31.665 31.700 -0.189 0.000 0.876 204 L N 0.029 121.090 121.223 -0.270 0.000 2.640 204 L HA 0.133 4.475 4.340 0.004 0.000 0.230 204 L C 2.662 179.433 176.870 -0.164 0.000 1.123 204 L CA 0.004 54.691 54.840 -0.255 0.000 0.900 204 L CB -0.606 41.251 42.059 -0.336 0.000 1.146 204 L HN -0.030 nan 8.230 nan 0.000 0.484 205 Q N 1.118 120.841 119.800 -0.129 0.000 2.234 205 Q HA -0.219 4.124 4.340 0.004 0.000 0.206 205 Q C 1.351 177.301 176.000 -0.083 0.000 0.980 205 Q CA 1.912 57.661 55.803 -0.091 0.000 0.869 205 Q CB -0.488 28.214 28.738 -0.060 0.000 0.912 205 Q HN 0.593 nan 8.270 nan 0.000 0.436 206 N N 0.481 119.136 118.700 -0.075 0.000 2.494 206 N HA -0.026 4.717 4.740 0.004 0.000 0.182 206 N C 1.312 176.786 175.510 -0.060 0.000 1.076 206 N CA 1.291 54.307 53.050 -0.056 0.000 0.908 206 N CB -0.048 38.416 38.487 -0.038 0.000 0.967 206 N HN 0.358 nan 8.380 nan 0.000 0.449 207 G N -0.940 107.811 108.800 -0.082 0.000 2.958 207 G HA2 0.032 3.994 3.960 0.004 0.000 0.225 207 G HA3 0.032 3.994 3.960 0.004 0.000 0.225 207 G C -0.149 174.675 174.900 -0.127 0.000 1.036 207 G CA -0.129 44.920 45.100 -0.085 0.000 0.880 207 G HN 0.408 nan 8.290 nan 0.000 0.557 208 C N 1.881 121.098 119.300 -0.139 0.000 2.633 208 C HA 0.270 4.733 4.460 0.004 0.000 0.415 208 C C 2.198 177.110 174.990 -0.129 0.000 1.393 208 C CA -0.295 58.629 59.018 -0.157 0.000 1.700 208 C CB -1.061 26.606 27.740 -0.120 0.000 2.541 208 C HN 0.449 nan 8.230 nan 0.000 0.603 209 I N 5.076 125.558 120.570 -0.147 0.000 2.252 209 I HA -0.106 4.066 4.170 0.004 0.000 0.245 209 I C 2.589 178.676 176.117 -0.050 0.000 1.102 209 I CA 1.673 62.912 61.300 -0.101 0.000 1.385 209 I CB -0.622 37.303 38.000 -0.125 0.000 1.064 209 I HN 0.882 nan 8.210 nan 0.000 0.414 210 A N 0.967 123.767 122.820 -0.034 0.000 1.908 210 A HA -0.207 4.115 4.320 0.004 0.000 0.218 210 A C 2.546 180.159 177.584 0.049 0.000 1.181 210 A CA 2.055 54.158 52.037 0.110 0.000 0.627 210 A CB -0.830 18.308 19.000 0.229 0.000 0.818 210 A HN 0.444 nan 8.150 nan 0.000 0.445 211 A N -0.311 122.461 122.820 -0.080 0.000 1.898 211 A HA 0.195 4.517 4.320 0.004 0.000 0.216 211 A C 2.493 179.974 177.584 -0.172 0.000 1.181 211 A CA 2.000 53.861 52.037 -0.293 0.000 0.620 211 A CB -0.962 17.829 19.000 -0.349 0.000 0.819 211 A HN 1.070 nan 8.150 nan 0.000 0.442 212 A N 0.087 122.848 122.820 -0.098 0.000 1.930 212 A HA -0.162 4.160 4.320 0.004 0.000 0.217 212 A C 1.748 179.313 177.584 -0.031 0.000 1.175 212 A CA 1.572 53.572 52.037 -0.062 0.000 0.627 212 A CB -0.650 18.321 19.000 -0.048 0.000 0.815 212 A HN 0.719 nan 8.150 nan 0.000 0.443 213 N N -0.588 118.108 118.700 -0.008 0.000 2.280 213 N HA 0.051 4.794 4.740 0.004 0.000 0.192 213 N C -0.654 174.868 175.510 0.020 0.000 1.109 213 N CA 0.112 53.171 53.050 0.016 0.000 0.855 213 N CB -0.069 38.445 38.487 0.046 0.000 0.974 213 N HN 0.536 nan 8.380 nan 0.000 0.482 214 N N 0.617 119.332 118.700 0.024 0.000 2.725 214 N HA -0.151 4.591 4.740 0.004 0.000 0.251 214 N C -0.599 174.921 175.510 0.017 0.000 1.031 214 N CA 0.391 53.476 53.050 0.059 0.000 0.720 214 N CB -0.811 37.700 38.487 0.039 0.000 0.930 214 N HN 0.285 nan 8.380 nan 0.000 0.543 215 S N -1.536 114.200 115.700 0.059 0.000 2.809 215 S HA 0.104 4.577 4.470 0.004 0.000 0.248 215 S C 1.235 175.862 174.600 0.044 0.000 1.071 215 S CA -0.966 57.223 58.200 -0.019 0.000 1.059 215 S CB -0.476 62.768 63.200 0.073 0.000 0.923 215 S HN 0.553 nan 8.310 nan 0.000 0.516 216 W N 1.076 122.469 121.300 0.154 0.000 2.364 216 W HA -0.041 4.621 4.660 0.003 0.000 0.281 216 W C 1.349 177.929 176.519 0.102 0.000 1.219 216 W CA 0.757 58.218 57.345 0.194 0.000 1.220 216 W CB -1.183 28.396 29.460 0.198 0.000 1.127 216 W HN 0.480 nan 8.180 nan 0.000 0.556 217 A N 1.718 124.139 122.820 -0.665 0.000 2.070 217 A HA -0.056 4.266 4.320 0.004 0.000 0.220 217 A C 2.201 179.598 177.584 -0.312 0.000 1.159 217 A CA 1.408 53.069 52.037 -0.627 0.000 0.656 217 A CB -0.866 17.603 19.000 -0.885 0.000 0.800 217 A HN 0.406 nan 8.150 nan 0.000 0.453 218 L N -2.035 118.940 121.223 -0.412 0.000 2.418 218 L HA 0.076 4.418 4.340 0.004 0.000 0.218 218 L C -0.236 176.229 176.870 -0.674 0.000 1.125 218 L CA 0.175 54.634 54.840 -0.636 0.000 0.835 218 L CB -0.235 41.223 42.059 -1.002 0.000 0.953 218 L HN 0.446 nan 8.230 nan 0.000 0.454 219 Y N -1.343 119.002 120.300 0.075 0.000 2.425 219 Y HA 0.483 5.035 4.550 0.004 0.000 0.344 219 Y C -2.453 173.524 175.900 0.128 0.000 0.969 219 Y CA -3.093 55.067 58.100 0.100 0.000 1.052 219 Y CB 0.816 39.335 38.460 0.099 0.000 1.215 219 Y HN -0.240 nan 8.280 nan 0.000 0.451 220 P HA 0.177 nan 4.420 nan 0.000 0.274 220 P C 0.186 177.589 177.300 0.171 0.000 1.256 220 P CA -0.353 62.882 63.100 0.224 0.000 0.795 220 P CB 0.749 32.542 31.700 0.156 0.000 1.038 221 G N 0.857 109.764 108.800 0.178 0.000 2.527 221 G HA2 0.282 4.244 3.960 0.004 0.000 0.248 221 G HA3 0.282 4.244 3.960 0.004 0.000 0.248 221 G C -0.365 174.665 174.900 0.216 0.000 1.231 221 G CA -0.067 45.120 45.100 0.145 0.000 0.838 221 G HN 0.239 nan 8.290 nan 0.000 0.570 222 K N -0.075 120.384 120.400 0.098 0.000 2.132 222 K HA 0.336 4.658 4.320 0.004 0.000 0.241 222 K C 0.437 176.888 176.600 -0.247 0.000 1.000 222 K CA -0.765 55.532 56.287 0.018 0.000 0.911 222 K CB 1.056 33.529 32.500 -0.045 0.000 1.093 222 K HN 0.485 nan 8.250 nan 0.000 0.460 223 K N 3.095 123.092 120.400 -0.672 0.000 2.412 223 K HA 0.081 4.404 4.320 0.004 0.000 0.284 223 K C -1.957 174.301 176.600 -0.569 0.000 1.046 223 K CA -1.158 54.397 56.287 -1.220 0.000 0.999 223 K CB 0.160 31.887 32.500 -1.289 0.000 0.941 223 K HN 0.360 nan 8.250 nan 0.000 0.474 224 P HA 0.168 nan 4.420 nan 0.000 0.276 224 P C -1.168 176.009 177.300 -0.205 0.000 1.235 224 P CA -0.106 62.861 63.100 -0.221 0.000 0.772 224 P CB 1.201 32.827 31.700 -0.124 0.000 0.871 225 K N 0.000 120.312 120.400 -0.146 0.000 2.780 225 K HA 0.000 4.322 4.320 0.004 0.000 0.191 225 K CA 0.000 56.218 56.287 -0.114 0.000 0.838 225 K CB 0.000 32.418 32.500 -0.136 0.000 1.064 225 K HN 0.000 nan 8.250 nan 0.000 0.543