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 1nsk_1_L DATA FIRST_RESID 1 DATA SEQUENCE MANLERTFIA IKPDGVQRGL VGEIIKRFEQ KGFRLVAMKF LRASEEHLKQ DATA SEQUENCE HYIDLKDRPF FPGLVKYMNS GPVVAMVWEG LNVVKTGRVM LGETNPADSK DATA SEQUENCE PGTIRGDFCI QVGRNIIHGS DSVKSAEKEI SLWFKPEELV DYKSCAHDWV DATA SEQUENCE Y 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 nan 176.300 nan 0.000 1.140 1 M CA 0.000 55.316 55.300 0.027 0.000 0.988 1 M CB 0.000 nan 32.600 nan 0.000 1.302 2 A N -0.116 122.719 122.820 0.025 0.000 0.000 2 A HA 0.587 4.907 4.320 0.001 0.000 0.000 2 A C -0.083 177.504 177.584 0.006 0.000 0.000 2 A CA 1.435 53.480 52.037 0.015 0.000 0.000 2 A CB -0.266 18.744 19.000 0.016 0.000 0.000 2 A HN 2.774 nan 8.150 nan 0.000 0.000 3 N N -1.489 117.214 118.700 0.005 0.000 3.521 3 N HA 0.421 5.161 4.740 0.001 0.000 0.228 3 N C -0.306 175.197 175.510 -0.012 0.000 1.328 3 N CA -0.414 52.630 53.050 -0.011 0.000 0.907 3 N CB -0.049 38.433 38.487 -0.007 0.000 1.487 3 N HN 0.100 nan 8.380 nan 0.000 0.503 4 L N 0.634 121.833 121.223 -0.040 0.000 2.460 4 L HA 0.413 4.753 4.340 0.001 0.000 0.166 4 L C 0.744 177.616 176.870 0.004 0.000 1.296 4 L CA 0.472 55.290 54.840 -0.036 0.000 2.800 4 L CB -0.289 41.719 42.059 -0.085 0.000 2.761 4 L HN 0.758 nan 8.230 nan 0.000 0.936 5 E N -1.984 118.218 120.200 0.003 0.000 1.348 5 E HA 0.293 4.644 4.350 0.001 0.000 0.195 5 E C -1.428 175.174 176.600 0.003 0.000 2.131 5 E CA -0.773 55.632 56.400 0.007 0.000 1.238 5 E CB 1.244 30.952 29.700 0.013 0.000 1.213 5 E HN 0.327 nan 8.360 nan 0.000 0.724 6 R N 0.293 120.794 120.500 0.002 0.000 2.858 6 R HA 0.394 4.734 4.340 0.001 0.000 0.252 6 R C -2.089 174.224 176.300 0.021 0.000 1.063 6 R CA -0.086 56.016 56.100 0.004 0.000 0.955 6 R CB 1.929 32.228 30.300 -0.001 0.000 1.259 6 R HN 0.476 nan 8.270 nan 0.000 0.477 7 T N 2.242 116.814 114.554 0.031 0.000 2.864 7 T HA 0.562 4.912 4.350 0.001 0.000 0.299 7 T C -1.811 172.960 174.700 0.119 0.000 1.166 7 T CA -0.475 61.663 62.100 0.064 0.000 1.007 7 T CB 0.920 69.790 68.868 0.004 0.000 1.219 7 T HN 0.323 nan 8.240 nan 0.000 0.506 8 F N 4.682 124.641 119.950 0.016 0.000 2.385 8 F HA 0.683 5.210 4.527 0.001 0.000 0.360 8 F C -1.003 174.769 175.800 -0.047 0.000 1.122 8 F CA -1.201 56.823 58.000 0.040 0.000 1.090 8 F CB 0.437 39.510 39.000 0.121 0.000 1.150 8 F HN 0.286 nan 8.300 nan 0.000 0.472 9 I N 6.012 126.134 120.570 -0.747 0.000 2.406 9 I HA 0.543 4.714 4.170 0.001 0.000 0.290 9 I C -0.412 175.165 176.117 -0.900 0.000 0.999 9 I CA -0.810 60.091 61.300 -0.665 0.000 1.124 9 I CB 1.053 38.773 38.000 -0.465 0.000 1.289 9 I HN 0.729 nan 8.210 nan 0.000 0.441 10 A N 7.654 130.075 122.820 -0.666 0.000 2.343 10 A HA 0.753 5.074 4.320 0.001 0.000 0.308 10 A C -0.581 176.892 177.584 -0.186 0.000 1.092 10 A CA -0.507 51.235 52.037 -0.491 0.000 0.751 10 A CB 0.984 19.697 19.000 -0.479 0.000 1.203 10 A HN 0.619 nan 8.150 nan 0.000 0.452 11 I N 3.362 123.865 120.570 -0.112 0.000 2.291 11 I HA 0.133 4.304 4.170 0.001 0.000 0.292 11 I C 0.373 176.502 176.117 0.019 0.000 1.064 11 I CA -0.294 60.995 61.300 -0.018 0.000 1.269 11 I CB 0.870 38.882 38.000 0.019 0.000 1.418 11 I HN 0.667 nan 8.210 nan 0.000 0.485 12 K N 7.064 127.487 120.400 0.038 0.000 2.344 12 K HA 0.040 4.361 4.320 0.001 0.000 0.260 12 K C -1.503 175.153 176.600 0.093 0.000 0.988 12 K CA -1.008 55.321 56.287 0.071 0.000 0.909 12 K CB 0.105 32.656 32.500 0.085 0.000 0.968 12 K HN 0.232 nan 8.250 nan 0.000 0.505 13 P HA -0.280 nan 4.420 nan 0.000 0.218 13 P C 0.652 178.013 177.300 0.100 0.000 1.154 13 P CA 1.699 64.861 63.100 0.103 0.000 0.872 13 P CB 0.032 31.799 31.700 0.112 0.000 0.790 14 D N -1.242 119.231 120.400 0.121 0.000 2.144 14 D HA -0.099 4.541 4.640 0.001 0.000 0.200 14 D C 2.201 178.547 176.300 0.077 0.000 0.978 14 D CA 1.690 55.751 54.000 0.100 0.000 0.833 14 D CB -1.484 39.395 40.800 0.131 0.000 0.961 14 D HN 0.176 nan 8.370 nan 0.000 0.470 15 G N 0.982 109.827 108.800 0.075 0.000 2.402 15 G HA2 -0.169 3.792 3.960 0.001 0.000 0.216 15 G HA3 -0.169 3.792 3.960 0.001 0.000 0.216 15 G C 1.925 176.848 174.900 0.039 0.000 1.162 15 G CA 1.073 46.200 45.100 0.044 0.000 0.777 15 G HN 0.291 nan 8.290 nan 0.000 0.539 16 V N 0.371 120.332 119.914 0.078 0.000 2.307 16 V HA -0.177 3.944 4.120 0.001 0.000 0.245 16 V C 2.972 179.114 176.094 0.081 0.000 1.045 16 V CA 1.799 64.165 62.300 0.109 0.000 1.024 16 V CB -0.418 31.530 31.823 0.208 0.000 0.651 16 V HN 0.295 nan 8.190 nan 0.000 0.449 17 Q N 0.046 119.891 119.800 0.076 0.000 2.135 17 Q HA -0.165 4.176 4.340 0.001 0.000 0.204 17 Q C 2.204 178.225 176.000 0.035 0.000 0.981 17 Q CA 1.426 57.263 55.803 0.057 0.000 0.856 17 Q CB -0.252 28.517 28.738 0.051 0.000 0.902 17 Q HN 0.589 nan 8.270 nan 0.000 0.425 18 R N -0.542 119.975 120.500 0.028 0.000 2.320 18 R HA 0.135 4.475 4.340 0.001 0.000 0.211 18 R C 0.597 176.888 176.300 -0.013 0.000 0.931 18 R CA 0.436 56.545 56.100 0.014 0.000 1.071 18 R CB 0.231 30.546 30.300 0.025 0.000 1.025 18 R HN 0.261 nan 8.270 nan 0.000 0.495 19 G N 1.581 110.371 108.800 -0.016 0.000 2.351 19 G HA2 -0.238 3.722 3.960 0.001 0.000 0.297 19 G HA3 -0.238 3.722 3.960 0.001 0.000 0.297 19 G C 0.169 175.011 174.900 -0.097 0.000 1.054 19 G CA -0.132 44.944 45.100 -0.041 0.000 1.123 19 G HN 0.344 nan 8.290 nan 0.000 0.512 20 L N -0.404 120.748 121.223 -0.118 0.000 3.014 20 L HA 0.174 4.515 4.340 0.001 0.000 0.263 20 L C 2.229 179.009 176.870 -0.150 0.000 1.207 20 L CA -0.390 54.310 54.840 -0.233 0.000 1.017 20 L CB 0.535 42.392 42.059 -0.336 0.000 1.360 20 L HN 0.232 nan 8.230 nan 0.000 0.560 21 V N 0.540 120.411 119.914 -0.071 0.000 2.270 21 V HA -0.176 3.945 4.120 0.001 0.000 0.245 21 V C 2.600 178.685 176.094 -0.015 0.000 1.043 21 V CA 2.379 64.665 62.300 -0.023 0.000 1.014 21 V CB -0.953 30.864 31.823 -0.011 0.000 0.645 21 V HN 0.590 nan 8.190 nan 0.000 0.447 22 G N -0.635 108.147 108.800 -0.031 0.000 2.440 22 G HA2 -0.250 3.710 3.960 0.001 0.000 0.218 22 G HA3 -0.250 3.710 3.960 0.001 0.000 0.218 22 G C 1.538 176.434 174.900 -0.007 0.000 1.154 22 G CA 0.773 45.867 45.100 -0.009 0.000 0.767 22 G HN 0.436 nan 8.290 nan 0.000 0.552 23 E N 0.475 120.634 120.200 -0.068 0.000 2.051 23 E HA -0.076 4.275 4.350 0.001 0.000 0.192 23 E C 2.658 179.253 176.600 -0.009 0.000 0.991 23 E CA 0.624 56.979 56.400 -0.075 0.000 0.799 23 E CB -0.270 29.270 29.700 -0.266 0.000 0.748 23 E HN 0.549 nan 8.360 nan 0.000 0.449 24 I N 0.479 121.039 120.570 -0.016 0.000 2.202 24 I HA -0.245 3.925 4.170 0.001 0.000 0.242 24 I C 2.428 178.659 176.117 0.191 0.000 1.091 24 I CA 0.777 62.136 61.300 0.099 0.000 1.368 24 I CB -0.248 37.796 38.000 0.073 0.000 1.058 24 I HN 0.040 nan 8.210 nan 0.000 0.410 25 I N 0.756 121.415 120.570 0.149 0.000 2.179 25 I HA -0.323 3.847 4.170 0.001 0.000 0.242 25 I C 2.668 178.900 176.117 0.191 0.000 1.088 25 I CA 1.438 62.875 61.300 0.228 0.000 1.357 25 I CB -0.466 37.682 38.000 0.246 0.000 1.051 25 I HN 0.206 nan 8.210 nan 0.000 0.409 26 K N 1.330 121.805 120.400 0.126 0.000 2.059 26 K HA -0.241 4.080 4.320 0.001 0.000 0.212 26 K C 2.324 178.947 176.600 0.039 0.000 1.050 26 K CA 1.696 58.034 56.287 0.085 0.000 0.927 26 K CB -0.086 32.446 32.500 0.053 0.000 0.714 26 K HN 0.233 nan 8.250 nan 0.000 0.447 27 R N -0.648 119.862 120.500 0.017 0.000 2.091 27 R HA -0.146 4.195 4.340 0.001 0.000 0.238 27 R C 2.347 178.506 176.300 -0.235 0.000 1.136 27 R CA 1.792 57.833 56.100 -0.098 0.000 0.959 27 R CB -0.427 29.806 30.300 -0.113 0.000 0.856 27 R HN 0.231 nan 8.270 nan 0.000 0.437 28 F N 1.196 120.966 119.950 -0.299 0.000 2.206 28 F HA -0.086 4.441 4.527 0.001 0.000 0.298 28 F C 2.350 177.949 175.800 -0.334 0.000 1.090 28 F CA 1.155 58.848 58.000 -0.512 0.000 1.323 28 F CB -0.158 37.978 39.000 -1.441 0.000 1.028 28 F HN 0.041 nan 8.300 nan 0.000 0.492 29 E N 0.199 120.406 120.200 0.012 0.000 2.031 29 E HA -0.275 4.076 4.350 0.001 0.000 0.193 29 E C 2.238 178.865 176.600 0.045 0.000 0.994 29 E CA 1.483 57.985 56.400 0.170 0.000 0.800 29 E CB -0.441 29.390 29.700 0.219 0.000 0.752 29 E HN 0.566 nan 8.360 nan 0.000 0.447 30 Q N 1.029 120.815 119.800 -0.024 0.000 2.364 30 Q HA -0.190 4.150 4.340 0.001 0.000 0.209 30 Q C 1.813 177.721 176.000 -0.153 0.000 0.977 30 Q CA 1.353 57.113 55.803 -0.071 0.000 0.885 30 Q CB -0.126 28.570 28.738 -0.070 0.000 0.941 30 Q HN -0.061 nan 8.270 nan 0.000 0.464 31 K N 0.634 120.887 120.400 -0.245 0.000 2.228 31 K HA 0.031 4.351 4.320 0.001 0.000 0.202 31 K C 1.068 177.372 176.600 -0.493 0.000 1.051 31 K CA 1.399 57.428 56.287 -0.431 0.000 0.960 31 K CB -0.034 32.080 32.500 -0.643 0.000 0.743 31 K HN 0.440 nan 8.250 nan 0.000 0.458 32 G N -1.145 107.471 108.800 -0.306 0.000 2.175 32 G HA2 -0.161 3.800 3.960 0.001 0.000 0.182 32 G HA3 -0.161 3.800 3.960 0.001 0.000 0.182 32 G C -0.302 174.614 174.900 0.026 0.000 1.003 32 G CA -0.217 44.773 45.100 -0.184 0.000 0.666 32 G HN 0.100 nan 8.290 nan 0.000 0.506 33 F N 1.714 121.794 119.950 0.218 0.000 2.389 33 F HA 0.652 5.179 4.527 0.001 0.000 0.337 33 F C 1.279 177.451 175.800 0.620 0.000 1.112 33 F CA -1.019 57.221 58.000 0.401 0.000 1.192 33 F CB 0.825 40.064 39.000 0.399 0.000 1.185 33 F HN 0.292 nan 8.300 nan 0.000 0.552 34 R N 2.662 123.599 120.500 0.728 0.000 2.445 34 R HA 0.536 4.877 4.340 0.001 0.000 0.308 34 R C -1.113 175.189 176.300 0.002 0.000 0.961 34 R CA -0.812 55.523 56.100 0.392 0.000 0.862 34 R CB 1.220 31.592 30.300 0.120 0.000 1.144 34 R HN 0.681 nan 8.270 nan 0.000 0.447 35 L N 4.780 125.760 121.223 -0.404 0.000 2.565 35 L HA 0.006 4.346 4.340 0.001 0.000 0.275 35 L C 0.668 177.321 176.870 -0.362 0.000 1.137 35 L CA -0.019 54.248 54.840 -0.955 0.000 0.915 35 L CB 0.994 42.598 42.059 -0.759 0.000 1.232 35 L HN 0.764 nan 8.230 nan 0.000 0.473 36 V N 4.911 124.571 119.914 -0.424 0.000 2.446 36 V HA 0.134 4.255 4.120 0.001 0.000 0.244 36 V C 0.843 176.790 176.094 -0.246 0.000 1.039 36 V CA 1.227 63.383 62.300 -0.239 0.000 1.045 36 V CB -0.033 31.645 31.823 -0.242 0.000 0.681 36 V HN 0.847 nan 8.190 nan 0.000 0.459 37 A N -0.353 122.213 122.820 -0.422 0.000 2.604 37 A HA 0.841 5.162 4.320 0.001 0.000 0.295 37 A C -1.093 176.261 177.584 -0.383 0.000 1.067 37 A CA -0.404 51.383 52.037 -0.416 0.000 0.683 37 A CB 2.076 20.669 19.000 -0.679 0.000 1.281 37 A HN 0.164 nan 8.150 nan 0.000 0.407 38 M N 1.730 121.277 119.600 -0.089 0.000 2.333 38 M HA 0.532 5.013 4.480 0.001 0.000 0.286 38 M C -2.000 174.455 176.300 0.258 0.000 1.113 38 M CA -0.297 55.063 55.300 0.101 0.000 0.959 38 M CB 1.823 34.414 32.600 -0.015 0.000 1.776 38 M HN 0.884 nan 8.290 nan 0.000 0.492 39 K N 2.781 123.398 120.400 0.361 0.000 2.508 39 K HA 0.636 4.956 4.320 0.001 0.000 0.260 39 K C -2.143 174.638 176.600 0.303 0.000 0.949 39 K CA -0.809 55.657 56.287 0.298 0.000 0.834 39 K CB 2.332 35.002 32.500 0.283 0.000 1.365 39 K HN 0.468 nan 8.250 nan 0.000 0.437 40 F N 4.197 124.204 119.950 0.095 0.000 2.426 40 F HA 0.633 5.160 4.527 0.001 0.000 0.348 40 F C -1.134 174.711 175.800 0.075 0.000 1.124 40 F CA -0.788 57.258 58.000 0.077 0.000 1.008 40 F CB 1.001 40.034 39.000 0.055 0.000 1.139 40 F HN 0.661 nan 8.300 nan 0.000 0.452 41 L N 3.612 124.646 121.223 -0.316 0.000 2.710 41 L HA 0.589 4.930 4.340 0.001 0.000 0.260 41 L C -1.649 175.076 176.870 -0.242 0.000 0.993 41 L CA -1.227 53.473 54.840 -0.233 0.000 0.877 41 L CB 2.050 44.078 42.059 -0.052 0.000 1.461 41 L HN 0.604 nan 8.230 nan 0.000 0.413 42 R N 2.137 122.535 120.500 -0.170 0.000 2.287 42 R HA 0.690 5.030 4.340 0.001 0.000 0.327 42 R C -0.247 176.036 176.300 -0.029 0.000 1.109 42 R CA -0.062 55.978 56.100 -0.099 0.000 1.013 42 R CB 1.086 31.331 30.300 -0.093 0.000 1.126 42 R HN 0.906 nan 8.270 nan 0.000 0.503 43 A N 3.596 126.453 122.820 0.062 0.000 2.545 43 A HA 0.090 4.410 4.320 0.001 0.000 0.253 43 A C 0.438 178.039 177.584 0.028 0.000 1.074 43 A CA 0.101 52.180 52.037 0.070 0.000 0.760 43 A CB 0.092 19.250 19.000 0.263 0.000 1.005 43 A HN 0.888 nan 8.150 nan 0.000 0.506 44 S N 2.260 117.945 115.700 -0.024 0.000 2.579 44 S HA 0.087 4.557 4.470 0.001 0.000 0.275 44 S C 0.744 175.355 174.600 0.019 0.000 1.345 44 S CA 0.265 58.457 58.200 -0.013 0.000 1.031 44 S CB 0.587 63.762 63.200 -0.041 0.000 0.892 44 S HN 0.723 nan 8.310 nan 0.000 0.529 45 E N 0.973 121.181 120.200 0.014 0.000 2.130 45 E HA -0.245 4.106 4.350 0.001 0.000 0.196 45 E C 1.917 178.535 176.600 0.030 0.000 0.998 45 E CA 1.562 57.972 56.400 0.018 0.000 0.806 45 E CB -0.130 29.573 29.700 0.004 0.000 0.738 45 E HN 0.922 nan 8.360 nan 0.000 0.459 46 E N 0.433 120.649 120.200 0.026 0.000 2.051 46 E HA -0.253 4.098 4.350 0.001 0.000 0.192 46 E C 2.176 178.794 176.600 0.030 0.000 0.991 46 E CA 1.057 57.475 56.400 0.031 0.000 0.799 46 E CB -0.117 29.590 29.700 0.012 0.000 0.748 46 E HN 0.385 nan 8.360 nan 0.000 0.449 47 H N 0.352 119.346 119.070 -0.127 0.000 2.353 47 H HA -0.110 4.447 4.556 0.001 0.000 0.300 47 H C 2.308 177.518 175.328 -0.197 0.000 1.090 47 H CA 1.464 57.366 56.048 -0.243 0.000 1.327 47 H CB 0.057 29.578 29.762 -0.402 0.000 1.383 47 H HN 0.209 nan 8.280 nan 0.000 0.508 48 L N 0.585 121.745 121.223 -0.104 0.000 2.083 48 L HA -0.173 4.168 4.340 0.001 0.000 0.209 48 L C 2.706 179.684 176.870 0.180 0.000 1.083 48 L CA 1.207 56.052 54.840 0.007 0.000 0.752 48 L CB -0.212 41.927 42.059 0.133 0.000 0.899 48 L HN 0.201 nan 8.230 nan 0.000 0.433 49 K N -0.346 120.163 120.400 0.182 0.000 2.097 49 K HA -0.198 4.122 4.320 0.001 0.000 0.206 49 K C 2.170 178.936 176.600 0.277 0.000 1.049 49 K CA 1.237 57.768 56.287 0.407 0.000 0.933 49 K CB -0.119 32.595 32.500 0.356 0.000 0.717 49 K HN 0.397 nan 8.250 nan 0.000 0.442 50 Q N -0.298 119.540 119.800 0.063 0.000 2.079 50 Q HA -0.186 4.155 4.340 0.001 0.000 0.200 50 Q C 2.201 178.152 176.000 -0.082 0.000 0.974 50 Q CA 1.171 56.950 55.803 -0.040 0.000 0.840 50 Q CB -0.174 28.485 28.738 -0.131 0.000 0.898 50 Q HN 0.467 nan 8.270 nan 0.000 0.430 51 H N -0.466 118.451 119.070 -0.256 0.000 2.421 51 H HA -0.135 4.421 4.556 0.001 0.000 0.298 51 H C 0.305 175.481 175.328 -0.253 0.000 1.087 51 H CA 1.201 57.056 56.048 -0.323 0.000 1.330 51 H CB 0.266 29.764 29.762 -0.440 0.000 1.388 51 H HN 0.253 nan 8.280 nan 0.000 0.526 52 Y N 0.180 120.613 120.300 0.223 0.000 2.708 52 Y HA 0.185 4.736 4.550 0.001 0.000 0.287 52 Y C 1.964 177.970 175.900 0.177 0.000 1.145 52 Y CA -0.402 57.869 58.100 0.285 0.000 1.249 52 Y CB -0.198 38.582 38.460 0.535 0.000 1.152 52 Y HN 0.114 nan 8.280 nan 0.000 0.532 53 I N -0.074 120.573 120.570 0.129 0.000 2.194 53 I HA -0.341 3.829 4.170 0.001 0.000 0.246 53 I C 1.247 177.319 176.117 -0.075 0.000 1.093 53 I CA 1.551 62.836 61.300 -0.026 0.000 1.355 53 I CB -0.009 37.965 38.000 -0.043 0.000 1.046 53 I HN 0.197 nan 8.210 nan 0.000 0.413 54 D N 0.448 120.842 120.400 -0.010 0.000 2.392 54 D HA -0.036 4.604 4.640 0.001 0.000 0.228 54 D C 1.334 177.632 176.300 -0.004 0.000 1.003 54 D CA 0.953 54.947 54.000 -0.010 0.000 0.917 54 D CB 0.024 40.837 40.800 0.021 0.000 0.890 54 D HN 0.365 nan 8.370 nan 0.000 0.532 55 L N -0.175 121.050 121.223 0.003 0.000 3.229 55 L HA 0.191 4.532 4.340 0.001 0.000 0.286 55 L C 1.605 178.271 176.870 -0.339 0.000 1.239 55 L CA -0.171 54.657 54.840 -0.019 0.000 1.035 55 L CB 0.384 42.615 42.059 0.288 0.000 1.408 55 L HN -0.059 nan 8.230 nan 0.000 0.593 56 K N -1.658 118.342 120.400 -0.666 0.000 2.439 56 K HA -0.028 4.292 4.320 0.001 0.000 0.197 56 K C 0.099 176.333 176.600 -0.611 0.000 1.041 56 K CA 0.950 56.476 56.287 -1.269 0.000 0.970 56 K CB 0.120 32.032 32.500 -0.980 0.000 0.773 56 K HN 0.041 nan 8.250 nan 0.000 0.479 57 D N 0.696 120.877 120.400 -0.365 0.000 2.559 57 D HA 0.146 4.787 4.640 0.001 0.000 0.234 57 D C -0.754 175.413 176.300 -0.221 0.000 1.226 57 D CA -0.107 53.756 54.000 -0.229 0.000 0.830 57 D CB 0.501 41.203 40.800 -0.163 0.000 1.028 57 D HN 0.018 nan 8.370 nan 0.000 0.492 58 R N -0.097 120.219 120.500 -0.307 0.000 2.534 58 R HA 0.388 4.729 4.340 0.001 0.000 0.301 58 R C -1.664 174.361 176.300 -0.458 0.000 0.961 58 R CA -1.787 54.045 56.100 -0.446 0.000 0.871 58 R CB 1.219 31.070 30.300 -0.749 0.000 1.170 58 R HN -0.192 nan 8.270 nan 0.000 0.446 59 P HA -0.274 nan 4.420 nan 0.000 0.219 59 P C 0.782 178.033 177.300 -0.082 0.000 1.161 59 P CA 1.629 64.639 63.100 -0.150 0.000 0.909 59 P CB -0.080 31.580 31.700 -0.067 0.000 0.793 60 F N -2.536 117.448 119.950 0.058 0.000 2.365 60 F HA -0.032 4.496 4.527 0.001 0.000 0.300 60 F C 2.059 177.874 175.800 0.026 0.000 1.090 60 F CA 0.032 58.050 58.000 0.030 0.000 1.408 60 F CB -1.963 37.033 39.000 -0.007 0.000 1.060 60 F HN -0.171 nan 8.300 nan 0.000 0.534 61 F N 2.972 122.874 119.950 -0.081 0.000 2.053 61 F HA -0.215 4.312 4.527 0.001 0.000 0.295 61 F C -0.617 175.208 175.800 0.043 0.000 1.102 61 F CA 2.360 60.361 58.000 0.000 0.000 1.225 61 F CB -1.922 37.010 39.000 -0.112 0.000 0.961 61 F HN -0.026 nan 8.300 nan 0.000 0.495 62 P HA -0.132 nan 4.420 nan 0.000 0.215 62 P C 1.760 178.995 177.300 -0.107 0.000 1.157 62 P CA 2.447 65.482 63.100 -0.109 0.000 0.874 62 P CB -0.569 31.151 31.700 0.033 0.000 0.790 63 G N -0.089 108.711 108.800 -0.000 0.000 2.404 63 G HA2 -0.247 3.714 3.960 0.001 0.000 0.215 63 G HA3 -0.247 3.714 3.960 0.001 0.000 0.215 63 G C 1.461 176.397 174.900 0.060 0.000 1.174 63 G CA 0.590 45.724 45.100 0.057 0.000 0.780 63 G HN 0.219 nan 8.290 nan 0.000 0.537 64 L N 1.020 122.226 121.223 -0.028 0.000 2.043 64 L HA -0.104 4.236 4.340 0.001 0.000 0.212 64 L C 2.844 179.610 176.870 -0.173 0.000 1.075 64 L CA 1.671 56.401 54.840 -0.184 0.000 0.752 64 L CB -0.592 41.274 42.059 -0.321 0.000 0.891 64 L HN 0.102 nan 8.230 nan 0.000 0.432 65 V N -0.264 119.486 119.914 -0.274 0.000 2.323 65 V HA -0.247 3.874 4.120 0.001 0.000 0.244 65 V C 2.602 178.676 176.094 -0.033 0.000 1.041 65 V CA 1.884 64.074 62.300 -0.183 0.000 1.025 65 V CB -0.754 30.843 31.823 -0.375 0.000 0.656 65 V HN 0.532 nan 8.190 nan 0.000 0.451 66 K N -0.185 120.197 120.400 -0.030 0.000 2.103 66 K HA -0.234 4.086 4.320 0.001 0.000 0.207 66 K C 2.028 178.663 176.600 0.058 0.000 1.048 66 K CA 1.761 58.053 56.287 0.008 0.000 0.930 66 K CB -0.648 31.850 32.500 -0.004 0.000 0.716 66 K HN 0.440 nan 8.250 nan 0.000 0.444 67 Y N 0.521 120.794 120.300 -0.045 0.000 2.060 67 Y HA -0.176 4.374 4.550 0.001 0.000 0.276 67 Y C 1.977 177.879 175.900 0.003 0.000 1.127 67 Y CA 2.130 60.216 58.100 -0.025 0.000 1.104 67 Y CB -0.202 38.232 38.460 -0.043 0.000 0.983 67 Y HN 0.022 nan 8.280 nan 0.000 0.483 68 M N 0.089 119.870 119.600 0.301 0.000 2.623 68 M HA -0.189 4.291 4.480 0.001 0.000 0.258 68 M C 1.290 177.685 176.300 0.158 0.000 1.067 68 M CA 1.391 56.828 55.300 0.227 0.000 1.068 68 M CB -1.391 31.358 32.600 0.248 0.000 1.409 68 M HN 0.416 nan 8.290 nan 0.000 0.504 69 N N -0.141 118.625 118.700 0.111 0.000 2.282 69 N HA -0.035 4.705 4.740 0.001 0.000 0.185 69 N C 1.506 177.034 175.510 0.030 0.000 1.099 69 N CA 0.723 53.809 53.050 0.060 0.000 0.878 69 N CB 0.241 38.751 38.487 0.037 0.000 0.993 69 N HN 0.216 nan 8.380 nan 0.000 0.481 70 S N -1.809 113.908 115.700 0.029 0.000 2.442 70 S HA 0.133 4.603 4.470 0.001 0.000 0.236 70 S C 0.971 175.569 174.600 -0.004 0.000 1.007 70 S CA 0.710 58.905 58.200 -0.009 0.000 0.965 70 S CB -0.246 62.919 63.200 -0.058 0.000 0.773 70 S HN 0.303 nan 8.310 nan 0.000 0.504 71 G N 0.699 109.506 108.800 0.012 0.000 2.660 71 G HA2 0.583 4.543 3.960 0.001 0.000 0.290 71 G HA3 0.583 4.543 3.960 0.001 0.000 0.290 71 G C -3.483 171.397 174.900 -0.033 0.000 1.432 71 G CA -1.470 43.630 45.100 -0.001 0.000 0.807 71 G HN 0.076 nan 8.290 nan 0.000 0.485 72 P HA 0.398 nan 4.420 nan 0.000 0.272 72 P C 0.041 177.219 177.300 -0.203 0.000 1.223 72 P CA -0.084 62.824 63.100 -0.321 0.000 0.784 72 P CB 1.628 32.873 31.700 -0.757 0.000 0.923 73 V N -0.591 119.199 119.914 -0.206 0.000 3.126 73 V HA 0.641 4.761 4.120 0.001 0.000 0.314 73 V C -0.608 175.503 176.094 0.028 0.000 1.138 73 V CA -1.037 61.248 62.300 -0.026 0.000 1.034 73 V CB 2.018 33.852 31.823 0.020 0.000 1.075 73 V HN 0.224 nan 8.190 nan 0.000 0.442 74 V N 1.955 121.933 119.914 0.107 0.000 2.349 74 V HA 0.775 4.896 4.120 0.001 0.000 0.284 74 V C 0.514 176.625 176.094 0.028 0.000 1.014 74 V CA 0.074 62.481 62.300 0.177 0.000 0.826 74 V CB 0.880 32.830 31.823 0.211 0.000 1.009 74 V HN 1.336 nan 8.190 nan 0.000 0.431 75 A N 7.204 130.069 122.820 0.075 0.000 2.301 75 A HA 0.961 5.281 4.320 0.001 0.000 0.298 75 A C -0.355 177.431 177.584 0.338 0.000 1.185 75 A CA -0.282 51.780 52.037 0.042 0.000 0.830 75 A CB 0.658 19.737 19.000 0.132 0.000 1.112 75 A HN 0.818 nan 8.150 nan 0.000 0.508 76 M N 1.470 121.112 119.600 0.071 0.000 2.622 76 M HA 0.524 5.004 4.480 0.001 0.000 0.276 76 M C -1.370 174.805 176.300 -0.209 0.000 1.265 76 M CA -0.688 54.580 55.300 -0.053 0.000 0.850 76 M CB 2.561 35.082 32.600 -0.131 0.000 1.720 76 M HN 0.270 nan 8.290 nan 0.000 0.465 77 V N 0.576 120.218 119.914 -0.453 0.000 2.531 77 V HA 0.508 4.628 4.120 0.001 0.000 0.301 77 V C -1.877 173.922 176.094 -0.491 0.000 1.034 77 V CA -0.459 61.639 62.300 -0.337 0.000 0.865 77 V CB 1.734 33.319 31.823 -0.397 0.000 0.995 77 V HN 0.809 nan 8.190 nan 0.000 0.424 78 W N 2.449 123.641 121.300 -0.180 0.000 2.600 78 W HA 0.622 5.283 4.660 0.001 0.000 0.325 78 W C 0.079 176.528 176.519 -0.117 0.000 1.034 78 W CA -0.329 56.934 57.345 -0.136 0.000 1.226 78 W CB 1.618 30.961 29.460 -0.195 0.000 1.379 78 W HN 0.611 nan 8.180 nan 0.000 0.466 79 E N 2.213 122.503 120.200 0.151 0.000 2.214 79 E HA 0.785 5.135 4.350 0.001 0.000 0.274 79 E C 0.100 176.845 176.600 0.243 0.000 0.977 79 E CA -0.583 55.879 56.400 0.104 0.000 0.827 79 E CB 1.499 31.214 29.700 0.025 0.000 1.130 79 E HN 0.632 nan 8.360 nan 0.000 0.394 80 G N 1.938 110.854 108.800 0.193 0.000 2.340 80 G HA2 0.184 4.145 3.960 0.001 0.000 0.300 80 G HA3 0.184 4.145 3.960 0.001 0.000 0.300 80 G C -1.703 173.355 174.900 0.264 0.000 1.488 80 G CA -0.875 44.466 45.100 0.402 0.000 0.878 80 G HN 0.595 nan 8.290 nan 0.000 0.618 81 L N 1.596 123.027 121.223 0.346 0.000 2.597 81 L HA 0.444 4.784 4.340 0.001 0.000 0.271 81 L C 1.108 178.129 176.870 0.252 0.000 1.157 81 L CA 0.682 55.661 54.840 0.231 0.000 0.928 81 L CB -0.475 41.763 42.059 0.300 0.000 1.216 81 L HN 0.783 nan 8.230 nan 0.000 0.481 82 N N 2.374 121.155 118.700 0.134 0.000 2.776 82 N HA -0.193 4.548 4.740 0.001 0.000 0.250 82 N C 1.018 176.560 175.510 0.053 0.000 1.112 82 N CA 0.926 54.036 53.050 0.100 0.000 0.733 82 N CB -0.868 37.691 38.487 0.121 0.000 1.097 82 N HN 0.572 nan 8.380 nan 0.000 0.558 83 V N -1.480 118.402 119.914 -0.054 0.000 2.317 83 V HA -0.311 3.810 4.120 0.001 0.000 0.251 83 V C 2.399 178.389 176.094 -0.172 0.000 1.065 83 V CA 2.380 64.473 62.300 -0.345 0.000 1.049 83 V CB -0.843 30.752 31.823 -0.380 0.000 0.651 83 V HN 0.208 nan 8.190 nan 0.000 0.450 84 V N 0.257 120.133 119.914 -0.062 0.000 2.255 84 V HA -0.337 3.783 4.120 0.001 0.000 0.247 84 V C 2.568 178.662 176.094 -0.000 0.000 1.051 84 V CA 2.730 65.019 62.300 -0.019 0.000 1.018 84 V CB -0.776 31.054 31.823 0.011 0.000 0.641 84 V HN 0.615 nan 8.190 nan 0.000 0.445 85 K N 0.202 120.612 120.400 0.017 0.000 1.985 85 K HA -0.213 4.107 4.320 0.001 0.000 0.210 85 K C 2.343 178.966 176.600 0.038 0.000 1.047 85 K CA 2.203 58.508 56.287 0.031 0.000 0.932 85 K CB -0.462 32.062 32.500 0.040 0.000 0.716 85 K HN 0.669 nan 8.250 nan 0.000 0.439 86 T N -2.140 112.452 114.554 0.065 0.000 2.821 86 T HA -0.038 4.313 4.350 0.001 0.000 0.267 86 T C 2.060 176.804 174.700 0.072 0.000 1.046 86 T CA 1.163 63.323 62.100 0.100 0.000 1.139 86 T CB -0.866 68.141 68.868 0.231 0.000 0.871 86 T HN 0.353 nan 8.240 nan 0.000 0.454 87 G N 1.682 110.502 108.800 0.034 0.000 2.440 87 G HA2 -0.211 3.750 3.960 0.001 0.000 0.218 87 G HA3 -0.211 3.750 3.960 0.001 0.000 0.218 87 G C 1.924 176.862 174.900 0.062 0.000 1.154 87 G CA 0.525 45.666 45.100 0.067 0.000 0.767 87 G HN 0.532 nan 8.290 nan 0.000 0.552 88 R N -0.187 120.332 120.500 0.032 0.000 2.092 88 R HA -0.011 4.330 4.340 0.001 0.000 0.231 88 R C 2.647 178.956 176.300 0.015 0.000 1.119 88 R CA 1.104 57.218 56.100 0.022 0.000 0.970 88 R CB -0.619 29.691 30.300 0.017 0.000 0.864 88 R HN 0.320 nan 8.270 nan 0.000 0.440 89 V N 1.525 121.444 119.914 0.009 0.000 2.407 89 V HA -0.263 3.857 4.120 0.001 0.000 0.248 89 V C 2.341 178.418 176.094 -0.028 0.000 1.055 89 V CA 1.778 64.076 62.300 -0.004 0.000 1.049 89 V CB -0.404 31.419 31.823 -0.000 0.000 0.662 89 V HN 0.318 nan 8.190 nan 0.000 0.455 90 M N -1.109 118.459 119.600 -0.054 0.000 2.229 90 M HA -0.141 4.340 4.480 0.001 0.000 0.264 90 M C 2.058 178.319 176.300 -0.064 0.000 1.063 90 M CA 1.594 56.821 55.300 -0.122 0.000 1.114 90 M CB -0.333 32.082 32.600 -0.308 0.000 1.387 90 M HN 0.267 nan 8.290 nan 0.000 0.420 91 L N -0.311 120.911 121.223 -0.002 0.000 2.109 91 L HA 0.124 4.465 4.340 0.001 0.000 0.207 91 L C 1.278 178.163 176.870 0.025 0.000 1.086 91 L CA 1.413 56.279 54.840 0.043 0.000 0.760 91 L CB -0.940 41.154 42.059 0.058 0.000 0.910 91 L HN 0.458 nan 8.230 nan 0.000 0.437 92 G N -0.975 107.829 108.800 0.007 0.000 2.655 92 G HA2 -0.146 3.814 3.960 0.001 0.000 0.680 92 G HA3 -0.146 3.814 3.960 0.001 0.000 0.680 92 G C -0.581 174.326 174.900 0.011 0.000 1.302 92 G CA -0.850 44.251 45.100 0.001 0.000 0.872 92 G HN 0.014 nan 8.290 nan 0.000 0.540 93 E N -0.387 119.818 120.200 0.008 0.000 2.438 93 E HA 0.218 4.569 4.350 0.001 0.000 0.261 93 E C 1.832 178.444 176.600 0.019 0.000 1.103 93 E CA 0.618 57.026 56.400 0.013 0.000 0.959 93 E CB 0.261 29.966 29.700 0.008 0.000 0.958 93 E HN 0.560 nan 8.360 nan 0.000 0.447 94 T N 0.699 115.268 114.554 0.024 0.000 2.915 94 T HA -0.135 4.216 4.350 0.001 0.000 0.269 94 T C 0.917 175.622 174.700 0.009 0.000 1.071 94 T CA 0.786 62.902 62.100 0.027 0.000 1.132 94 T CB -0.049 68.840 68.868 0.035 0.000 0.878 94 T HN 0.216 nan 8.240 nan 0.000 0.479 95 N N 1.771 120.474 118.700 0.005 0.000 2.500 95 N HA 0.187 4.928 4.740 0.001 0.000 0.236 95 N C -2.287 173.224 175.510 0.003 0.000 1.022 95 N CA -2.501 50.548 53.050 -0.002 0.000 0.935 95 N CB 1.639 40.126 38.487 -0.001 0.000 1.147 95 N HN -0.081 nan 8.380 nan 0.000 0.512 96 P HA -0.182 nan 4.420 nan 0.000 0.218 96 P C 0.764 178.064 177.300 0.001 0.000 1.147 96 P CA 1.339 64.444 63.100 0.008 0.000 0.827 96 P CB 0.248 31.958 31.700 0.017 0.000 0.778 97 A N -0.526 122.295 122.820 0.001 0.000 2.019 97 A HA -0.195 4.126 4.320 0.001 0.000 0.219 97 A C 1.699 179.281 177.584 -0.004 0.000 1.164 97 A CA 1.968 54.005 52.037 -0.001 0.000 0.644 97 A CB -0.894 18.107 19.000 0.002 0.000 0.805 97 A HN 0.130 nan 8.150 nan 0.000 0.449 98 D N -0.580 119.818 120.400 -0.003 0.000 2.379 98 D HA 0.127 4.768 4.640 0.001 0.000 0.208 98 D C -0.010 176.285 176.300 -0.008 0.000 1.065 98 D CA 0.152 54.150 54.000 -0.004 0.000 0.848 98 D CB 0.167 40.968 40.800 0.001 0.000 0.949 98 D HN 0.195 nan 8.370 nan 0.000 0.509 99 S N 2.065 117.759 115.700 -0.010 0.000 2.516 99 S HA 0.083 4.553 4.470 0.001 0.000 0.282 99 S C 0.594 175.176 174.600 -0.030 0.000 1.286 99 S CA -0.231 57.959 58.200 -0.016 0.000 1.066 99 S CB 1.070 64.262 63.200 -0.013 0.000 0.884 99 S HN -0.028 nan 8.310 nan 0.000 0.491 100 K N 3.351 123.731 120.400 -0.034 0.000 2.185 100 K HA 0.298 4.618 4.320 0.001 0.000 0.271 100 K C -2.594 173.968 176.600 -0.064 0.000 1.013 100 K CA -2.417 53.844 56.287 -0.043 0.000 0.943 100 K CB -0.055 32.423 32.500 -0.037 0.000 0.998 100 K HN 0.267 nan 8.250 nan 0.000 0.468 101 P HA -0.038 nan 4.420 nan 0.000 0.264 101 P C 0.682 177.922 177.300 -0.100 0.000 1.183 101 P CA 0.990 64.032 63.100 -0.097 0.000 0.763 101 P CB 0.432 32.083 31.700 -0.081 0.000 0.807 102 G N 1.245 109.965 108.800 -0.134 0.000 2.278 102 G HA2 -0.179 3.781 3.960 0.001 0.000 0.210 102 G HA3 -0.179 3.781 3.960 0.001 0.000 0.210 102 G C 0.296 175.127 174.900 -0.116 0.000 1.000 102 G CA 0.177 45.207 45.100 -0.118 0.000 0.635 102 G HN 0.790 nan 8.290 nan 0.000 0.495 103 T N -0.654 113.833 114.554 -0.111 0.000 2.918 103 T HA 0.728 5.078 4.350 0.001 0.000 0.283 103 T C 1.743 176.397 174.700 -0.076 0.000 1.001 103 T CA -0.148 61.904 62.100 -0.079 0.000 1.041 103 T CB 1.803 70.640 68.868 -0.052 0.000 1.028 103 T HN 0.206 nan 8.240 nan 0.000 0.511 104 I N 0.734 121.319 120.570 0.025 0.000 2.087 104 I HA -0.251 3.920 4.170 0.001 0.000 0.240 104 I C 3.114 179.332 176.117 0.168 0.000 1.054 104 I CA 1.635 63.055 61.300 0.199 0.000 1.311 104 I CB -0.355 37.780 38.000 0.225 0.000 1.024 104 I HN 0.714 nan 8.210 nan 0.000 0.402 105 R N 0.439 120.996 120.500 0.094 0.000 2.081 105 R HA -0.117 4.223 4.340 0.001 0.000 0.235 105 R C 2.390 178.685 176.300 -0.008 0.000 1.131 105 R CA 1.431 57.573 56.100 0.071 0.000 0.960 105 R CB -0.734 29.596 30.300 0.049 0.000 0.856 105 R HN 0.500 nan 8.270 nan 0.000 0.436 106 G N 0.894 109.658 108.800 -0.061 0.000 2.448 106 G HA2 -0.224 3.736 3.960 0.001 0.000 0.219 106 G HA3 -0.224 3.736 3.960 0.001 0.000 0.219 106 G C 0.842 175.629 174.900 -0.188 0.000 1.127 106 G CA 0.885 45.925 45.100 -0.100 0.000 0.766 106 G HN 0.266 nan 8.290 nan 0.000 0.552 107 D N -0.428 119.753 120.400 -0.365 0.000 2.338 107 D HA 0.087 4.727 4.640 0.001 0.000 0.208 107 D C 1.346 177.217 176.300 -0.715 0.000 0.997 107 D CA 0.384 53.982 54.000 -0.670 0.000 0.880 107 D CB 0.082 40.187 40.800 -1.159 0.000 0.980 107 D HN 0.417 nan 8.370 nan 0.000 0.509 108 F N 0.473 120.427 119.950 0.007 0.000 2.724 108 F HA 0.176 4.704 4.527 0.001 0.000 0.306 108 F C 1.093 176.904 175.800 0.018 0.000 1.100 108 F CA -0.730 57.278 58.000 0.014 0.000 1.255 108 F CB 0.125 39.136 39.000 0.019 0.000 1.072 108 F HN -0.038 nan 8.300 nan 0.000 0.589 109 C N -1.352 118.031 119.300 0.137 0.000 3.154 109 C HA 0.743 5.203 4.460 0.001 0.000 0.312 109 C C 0.976 175.997 174.990 0.052 0.000 1.349 109 C CA -0.924 58.155 59.018 0.100 0.000 1.518 109 C CB 1.127 28.931 27.740 0.105 0.000 1.934 109 C HN 0.311 nan 8.230 nan 0.000 0.462 110 I N -0.327 120.272 120.570 0.048 0.000 3.570 110 I HA 0.182 4.352 4.170 0.001 0.000 0.270 110 I C 0.900 177.033 176.117 0.027 0.000 1.162 110 I CA 0.206 61.524 61.300 0.031 0.000 1.413 110 I CB -0.206 37.812 38.000 0.030 0.000 1.437 110 I HN 0.766 nan 8.210 nan 0.000 0.457 111 Q N 1.275 121.095 119.800 0.035 0.000 2.222 111 Q HA 0.254 4.594 4.340 0.001 0.000 0.252 111 Q C 0.760 176.770 176.000 0.017 0.000 0.926 111 Q CA -0.298 55.522 55.803 0.028 0.000 0.899 111 Q CB 2.551 31.313 28.738 0.040 0.000 1.250 111 Q HN 0.099 nan 8.270 nan 0.000 0.441 112 V N 2.759 122.669 119.914 -0.006 0.000 2.490 112 V HA -0.166 3.955 4.120 0.001 0.000 0.250 112 V C 1.858 177.904 176.094 -0.080 0.000 1.061 112 V CA 2.019 64.294 62.300 -0.042 0.000 1.064 112 V CB -1.086 30.699 31.823 -0.063 0.000 0.670 112 V HN 1.019 nan 8.190 nan 0.000 0.461 113 G N 0.928 109.700 108.800 -0.046 0.000 2.446 113 G HA2 -0.194 3.767 3.960 0.001 0.000 0.217 113 G HA3 -0.194 3.767 3.960 0.001 0.000 0.217 113 G C 1.116 176.000 174.900 -0.026 0.000 1.168 113 G CA 0.339 45.409 45.100 -0.050 0.000 0.771 113 G HN 0.488 nan 8.290 nan 0.000 0.551 114 R N 1.412 121.967 120.500 0.091 0.000 2.790 114 R HA 0.143 4.484 4.340 0.001 0.000 0.274 114 R C -0.336 176.005 176.300 0.070 0.000 1.334 114 R CA -0.366 55.816 56.100 0.136 0.000 1.543 114 R CB 0.192 30.596 30.300 0.173 0.000 1.154 114 R HN 0.436 nan 8.270 nan 0.000 0.601 115 N N 2.635 121.350 118.700 0.025 0.000 2.327 115 N HA -0.022 4.719 4.740 0.001 0.000 0.231 115 N C 1.240 176.789 175.510 0.064 0.000 1.130 115 N CA -0.305 52.768 53.050 0.038 0.000 0.845 115 N CB -0.485 38.010 38.487 0.013 0.000 1.073 115 N HN 0.697 nan 8.380 nan 0.000 0.496 116 I N -4.000 116.617 120.570 0.078 0.000 3.452 116 I HA -0.401 3.769 4.170 0.001 0.000 0.203 116 I C -0.148 176.011 176.117 0.070 0.000 0.483 116 I CA 1.436 62.786 61.300 0.083 0.000 1.279 116 I CB -1.250 36.806 38.000 0.093 0.000 1.057 116 I HN 0.320 nan 8.210 nan 0.000 0.309 117 I N -0.793 119.819 120.570 0.071 0.000 3.093 117 I HA 0.588 4.759 4.170 0.001 0.000 0.308 117 I C -1.134 175.039 176.117 0.093 0.000 1.303 117 I CA -0.882 60.454 61.300 0.059 0.000 0.975 117 I CB 2.249 40.282 38.000 0.055 0.000 1.286 117 I HN 0.284 nan 8.210 nan 0.000 0.459 118 H N 3.334 122.385 119.070 -0.031 0.000 2.771 118 H HA 0.786 5.342 4.556 0.001 0.000 0.361 118 H C -1.211 174.100 175.328 -0.028 0.000 1.108 118 H CA -0.256 55.793 56.048 0.002 0.000 1.201 118 H CB 2.100 31.879 29.762 0.029 0.000 1.681 118 H HN 0.719 nan 8.280 nan 0.000 0.534 119 G N 2.206 110.516 108.800 -0.817 0.000 2.591 119 G HA2 0.432 4.392 3.960 0.001 0.000 0.306 119 G HA3 0.432 4.392 3.960 0.001 0.000 0.306 119 G C -1.023 173.548 174.900 -0.548 0.000 1.334 119 G CA -0.885 43.846 45.100 -0.615 0.000 0.981 119 G HN 0.678 nan 8.290 nan 0.000 0.491 120 S N 0.712 116.279 115.700 -0.223 0.000 2.558 120 S HA 0.061 4.531 4.470 0.001 0.000 0.288 120 S C 1.251 175.882 174.600 0.051 0.000 1.318 120 S CA 0.059 58.294 58.200 0.059 0.000 1.056 120 S CB 1.032 64.313 63.200 0.136 0.000 0.853 120 S HN 0.786 nan 8.310 nan 0.000 0.505 121 D N 0.454 120.917 120.400 0.105 0.000 2.323 121 D HA -0.022 4.618 4.640 0.001 0.000 0.209 121 D C 0.550 176.886 176.300 0.060 0.000 0.973 121 D CA 0.303 54.351 54.000 0.080 0.000 0.874 121 D CB 0.044 40.904 40.800 0.099 0.000 0.930 121 D HN 0.481 nan 8.370 nan 0.000 0.521 122 S N -0.879 114.858 115.700 0.062 0.000 2.587 122 S HA 0.256 4.727 4.470 0.001 0.000 0.269 122 S C 0.853 175.483 174.600 0.050 0.000 1.154 122 S CA -0.293 57.936 58.200 0.048 0.000 0.824 122 S CB 1.428 64.654 63.200 0.043 0.000 1.118 122 S HN -0.066 nan 8.310 nan 0.000 0.462 123 V N -0.216 119.722 119.914 0.040 0.000 2.392 123 V HA -0.080 4.040 4.120 0.001 0.000 0.249 123 V C 2.412 178.531 176.094 0.040 0.000 1.059 123 V CA 2.044 64.367 62.300 0.038 0.000 1.051 123 V CB -1.293 30.547 31.823 0.029 0.000 0.658 123 V HN 0.955 nan 8.190 nan 0.000 0.455 124 K N 0.779 121.200 120.400 0.035 0.000 2.026 124 K HA -0.129 4.192 4.320 0.001 0.000 0.208 124 K C 2.379 178.999 176.600 0.034 0.000 1.048 124 K CA 1.815 58.120 56.287 0.029 0.000 0.929 124 K CB -0.247 32.267 32.500 0.023 0.000 0.713 124 K HN 0.585 nan 8.250 nan 0.000 0.439 125 S N 0.615 116.341 115.700 0.043 0.000 2.383 125 S HA -0.097 4.373 4.470 0.001 0.000 0.227 125 S C 1.986 176.631 174.600 0.075 0.000 1.026 125 S CA 0.934 59.162 58.200 0.047 0.000 0.981 125 S CB -0.193 63.047 63.200 0.067 0.000 0.818 125 S HN 0.474 nan 8.310 nan 0.000 0.472 126 A N 2.491 125.367 122.820 0.095 0.000 1.859 126 A HA -0.188 4.133 4.320 0.001 0.000 0.217 126 A C 2.113 179.767 177.584 0.116 0.000 1.198 126 A CA 1.536 53.652 52.037 0.131 0.000 0.629 126 A CB -0.665 18.396 19.000 0.102 0.000 0.830 126 A HN 0.348 nan 8.150 nan 0.000 0.446 127 E N 0.108 120.354 120.200 0.078 0.000 2.118 127 E HA -0.198 4.152 4.350 0.001 0.000 0.195 127 E C 1.995 178.631 176.600 0.059 0.000 0.992 127 E CA 1.440 57.879 56.400 0.066 0.000 0.804 127 E CB -0.350 29.377 29.700 0.044 0.000 0.741 127 E HN 0.673 nan 8.360 nan 0.000 0.458 128 K N 0.759 121.182 120.400 0.039 0.000 1.985 128 K HA -0.157 4.164 4.320 0.001 0.000 0.210 128 K C 2.227 178.835 176.600 0.013 0.000 1.047 128 K CA 1.446 57.740 56.287 0.013 0.000 0.932 128 K CB -0.146 32.346 32.500 -0.014 0.000 0.716 128 K HN 0.140 nan 8.250 nan 0.000 0.439 129 E N 0.682 120.888 120.200 0.010 0.000 2.085 129 E HA -0.198 4.153 4.350 0.001 0.000 0.194 129 E C 2.064 178.651 176.600 -0.022 0.000 0.994 129 E CA 1.216 57.593 56.400 -0.038 0.000 0.801 129 E CB -0.194 29.445 29.700 -0.103 0.000 0.743 129 E HN 0.292 nan 8.360 nan 0.000 0.453 130 I N 0.950 121.584 120.570 0.107 0.000 2.208 130 I HA -0.282 3.888 4.170 0.001 0.000 0.245 130 I C 2.373 178.660 176.117 0.283 0.000 1.097 130 I CA 0.949 62.423 61.300 0.291 0.000 1.363 130 I CB -0.241 37.896 38.000 0.230 0.000 1.051 130 I HN 0.003 nan 8.210 nan 0.000 0.413 131 S N 0.757 116.549 115.700 0.153 0.000 2.368 131 S HA -0.084 4.387 4.470 0.001 0.000 0.224 131 S C 1.989 176.639 174.600 0.082 0.000 1.029 131 S CA 0.857 59.124 58.200 0.112 0.000 0.988 131 S CB -0.319 62.917 63.200 0.060 0.000 0.838 131 S HN 0.396 nan 8.310 nan 0.000 0.462 132 L N -0.567 120.684 121.223 0.046 0.000 2.141 132 L HA -0.037 4.303 4.340 0.001 0.000 0.209 132 L C 1.506 178.355 176.870 -0.034 0.000 1.094 132 L CA 1.675 56.493 54.840 -0.036 0.000 0.763 132 L CB -0.437 41.537 42.059 -0.141 0.000 0.908 132 L HN 0.445 nan 8.230 nan 0.000 0.437 133 W N -1.240 119.993 121.300 -0.112 0.000 2.762 133 W HA 0.112 4.772 4.660 0.001 0.000 0.265 133 W C 0.394 176.605 176.519 -0.513 0.000 1.263 133 W CA -0.380 56.800 57.345 -0.275 0.000 1.411 133 W CB 0.068 29.212 29.460 -0.528 0.000 1.065 133 W HN -0.108 nan 8.180 nan 0.000 0.609 134 F N 0.623 120.713 119.950 0.233 0.000 2.561 134 F HA 0.421 4.949 4.527 0.001 0.000 0.321 134 F C 0.314 176.163 175.800 0.082 0.000 1.065 134 F CA -1.539 56.555 58.000 0.156 0.000 0.934 134 F CB 1.149 40.247 39.000 0.164 0.000 1.215 134 F HN -0.570 nan 8.300 nan 0.000 0.471 135 K N 3.248 123.803 120.400 0.259 0.000 2.143 135 K HA 0.258 4.578 4.320 0.001 0.000 0.272 135 K C -1.780 174.906 176.600 0.145 0.000 1.001 135 K CA -1.609 54.764 56.287 0.143 0.000 0.915 135 K CB 1.251 33.807 32.500 0.094 0.000 1.047 135 K HN 0.253 nan 8.250 nan 0.000 0.458 136 P HA -0.242 nan 4.420 nan 0.000 0.218 136 P C 0.646 177.979 177.300 0.054 0.000 1.146 136 P CA 1.512 64.653 63.100 0.068 0.000 0.813 136 P CB 0.337 32.065 31.700 0.047 0.000 0.778 137 E N -0.161 120.073 120.200 0.057 0.000 2.502 137 E HA -0.072 4.279 4.350 0.001 0.000 0.194 137 E C 1.510 178.142 176.600 0.054 0.000 1.062 137 E CA 0.147 56.574 56.400 0.045 0.000 0.867 137 E CB -0.011 29.712 29.700 0.038 0.000 0.888 137 E HN 0.360 nan 8.360 nan 0.000 0.510 138 E N -0.177 120.073 120.200 0.083 0.000 2.400 138 E HA 0.065 4.415 4.350 0.001 0.000 0.195 138 E C 0.063 176.671 176.600 0.013 0.000 1.012 138 E CA -0.028 56.430 56.400 0.097 0.000 0.875 138 E CB 0.434 30.276 29.700 0.237 0.000 0.859 138 E HN 0.226 nan 8.360 nan 0.000 0.498 139 L N 2.943 124.157 121.223 -0.014 0.000 2.363 139 L HA 0.167 4.507 4.340 0.001 0.000 0.286 139 L C -0.163 176.690 176.870 -0.029 0.000 1.106 139 L CA -0.399 54.393 54.840 -0.079 0.000 0.859 139 L CB 0.450 42.465 42.059 -0.074 0.000 1.223 139 L HN -0.121 nan 8.230 nan 0.000 0.446 140 V N 2.539 122.448 119.914 -0.009 0.000 2.614 140 V HA 0.115 4.235 4.120 0.001 0.000 0.291 140 V C 0.048 176.209 176.094 0.113 0.000 1.049 140 V CA -0.358 61.983 62.300 0.069 0.000 1.038 140 V CB 1.305 33.187 31.823 0.099 0.000 0.980 140 V HN 0.562 nan 8.190 nan 0.000 0.481 141 D N 4.272 124.735 120.400 0.104 0.000 2.381 141 D HA 0.564 5.205 4.640 0.001 0.000 0.235 141 D C -0.597 175.785 176.300 0.137 0.000 1.068 141 D CA 0.071 54.096 54.000 0.042 0.000 0.832 141 D CB 1.550 42.344 40.800 -0.009 0.000 1.101 141 D HN 0.604 nan 8.370 nan 0.000 0.515 142 Y N -0.781 119.497 120.300 -0.037 0.000 2.829 142 Y HA 0.607 5.158 4.550 0.001 0.000 0.322 142 Y C -1.073 174.812 175.900 -0.026 0.000 1.357 142 Y CA -1.465 56.619 58.100 -0.027 0.000 1.081 142 Y CB 1.530 39.980 38.460 -0.017 0.000 1.339 142 Y HN -0.012 nan 8.280 nan 0.000 0.469 143 K N 1.441 121.890 120.400 0.082 0.000 2.507 143 K HA 0.521 4.841 4.320 0.001 0.000 0.252 143 K C -1.234 175.447 176.600 0.135 0.000 0.943 143 K CA -0.727 55.541 56.287 -0.033 0.000 0.808 143 K CB 1.502 33.962 32.500 -0.065 0.000 1.142 143 K HN 0.863 nan 8.250 nan 0.000 0.426 144 S N 2.487 118.263 115.700 0.126 0.000 2.537 144 S HA -0.037 4.434 4.470 0.001 0.000 0.286 144 S C 1.658 176.394 174.600 0.227 0.000 1.299 144 S CA -0.544 57.799 58.200 0.239 0.000 1.067 144 S CB 0.149 63.502 63.200 0.255 0.000 0.864 144 S HN 0.849 nan 8.310 nan 0.000 0.494 145 C N 1.234 120.657 119.300 0.206 0.000 2.409 145 C HA 0.167 4.628 4.460 0.001 0.000 0.284 145 C C 1.946 177.076 174.990 0.232 0.000 1.354 145 C CA 0.228 59.358 59.018 0.186 0.000 1.787 145 C CB -1.973 25.859 27.740 0.153 0.000 1.900 145 C HN 0.948 nan 8.230 nan 0.000 0.520 146 A N -0.817 122.153 122.820 0.250 0.000 2.460 146 A HA 0.160 4.480 4.320 0.001 0.000 0.258 146 A C 1.922 179.660 177.584 0.258 0.000 1.300 146 A CA 0.176 52.399 52.037 0.311 0.000 0.913 146 A CB -1.154 17.983 19.000 0.227 0.000 1.031 146 A HN 0.800 nan 8.150 nan 0.000 0.512 147 H N 1.036 120.203 119.070 0.160 0.000 2.353 147 H HA -0.153 4.404 4.556 0.001 0.000 0.298 147 H C 0.527 175.934 175.328 0.131 0.000 1.103 147 H CA 1.982 58.135 56.048 0.175 0.000 1.293 147 H CB 0.159 30.015 29.762 0.156 0.000 1.372 147 H HN 0.423 nan 8.280 nan 0.000 0.501 148 D N -0.705 119.698 120.400 0.005 0.000 2.348 148 D HA -0.105 4.535 4.640 0.001 0.000 0.216 148 D C 1.516 177.592 176.300 -0.373 0.000 0.970 148 D CA 0.448 54.323 54.000 -0.207 0.000 0.889 148 D CB -0.489 40.141 40.800 -0.284 0.000 0.912 148 D HN 0.546 nan 8.370 nan 0.000 0.524 149 W N 0.067 121.332 121.300 -0.059 0.000 3.114 149 W HA 0.063 4.724 4.660 0.001 0.000 0.279 149 W C 1.872 178.284 176.519 -0.180 0.000 1.277 149 W CA -0.162 57.131 57.345 -0.087 0.000 1.630 149 W CB 0.429 29.855 29.460 -0.057 0.000 1.087 149 W HN -0.210 nan 8.180 nan 0.000 0.637 150 V N -1.550 118.286 119.914 -0.130 0.000 2.795 150 V HA 0.028 4.149 4.120 0.001 0.000 0.243 150 V C 0.051 175.721 176.094 -0.706 0.000 1.069 150 V CA 0.889 62.906 62.300 -0.471 0.000 1.089 150 V CB -0.508 30.877 31.823 -0.730 0.000 0.756 150 V HN -0.113 nan 8.190 nan 0.000 0.471 151 Y N 0.000 120.166 120.300 -0.224 0.000 2.660 151 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 151 Y CA 0.000 57.975 58.100 -0.209 0.000 1.940 151 Y CB 0.000 38.268 38.460 -0.320 0.000 1.050 151 Y HN 0.000 nan 8.280 nan 0.000 0.758