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 1ntg_1_D DATA FIRST_RESID 2 DATA SEQUENCE PEEVIPSRLD IRVGKIITVE KHPDADSLYV EKIDVGEAEP RTVVSGLVQF DATA SEQUENCE VPKEELQDRL VVVLCNLKPQ KMRGVESQGM LLCASIEGIN RQVEPLDPPA DATA SEQUENCE GSAPGEHVFV KGYEKGQPDE ELKPKKKVFE KLQADFKISE ECIAQWKQTN DATA SEQUENCE FMTKLGSISC KSLKGGNISL E 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.308 177.300 0.014 0.000 1.155 2 P CA 0.000 63.107 63.100 0.012 0.000 0.800 2 P CB 0.000 31.706 31.700 0.011 0.000 0.726 3 E N 0.767 120.974 120.200 0.013 0.000 2.344 3 E HA 0.115 4.465 4.350 0.000 0.000 0.270 3 E C 0.026 176.636 176.600 0.016 0.000 1.021 3 E CA -0.161 56.247 56.400 0.015 0.000 0.887 3 E CB 0.594 30.302 29.700 0.013 0.000 0.997 3 E HN 0.335 nan 8.360 nan 0.000 0.429 4 E N 2.849 123.062 120.200 0.022 0.000 2.529 4 E HA -0.037 4.313 4.350 0.000 0.000 0.259 4 E C -0.992 175.614 176.600 0.010 0.000 0.966 4 E CA -0.138 56.279 56.400 0.028 0.000 0.937 4 E CB 0.664 30.391 29.700 0.045 0.000 0.923 4 E HN 0.214 nan 8.360 nan 0.000 0.468 5 V N 7.870 127.787 119.914 0.006 0.000 2.304 5 V HA 0.224 4.344 4.120 0.000 0.000 0.262 5 V C 0.215 176.256 176.094 -0.088 0.000 1.061 5 V CA -0.165 62.117 62.300 -0.029 0.000 0.872 5 V CB -0.583 31.233 31.823 -0.012 0.000 1.077 5 V HN 0.453 nan 8.190 nan 0.000 0.480 6 I N 3.053 123.511 120.570 -0.188 0.000 2.846 6 I HA 0.599 4.769 4.170 0.000 0.000 0.307 6 I C -1.588 174.187 176.117 -0.570 0.000 1.053 6 I CA -2.523 58.493 61.300 -0.473 0.000 1.050 6 I CB 2.433 40.235 38.000 -0.330 0.000 1.239 6 I HN 0.186 nan 8.210 nan 0.000 0.439 7 P HA -0.165 nan 4.420 nan 0.000 0.222 7 P C 1.317 178.463 177.300 -0.256 0.000 1.147 7 P CA 1.604 64.304 63.100 -0.667 0.000 0.790 7 P CB 0.117 31.197 31.700 -1.034 0.000 0.780 8 S N -0.177 115.411 115.700 -0.188 0.000 2.507 8 S HA -0.039 4.431 4.470 0.000 0.000 0.235 8 S C 1.890 176.516 174.600 0.043 0.000 0.988 8 S CA 0.266 58.487 58.200 0.034 0.000 0.944 8 S CB -0.905 62.368 63.200 0.122 0.000 0.762 8 S HN 0.164 nan 8.310 nan 0.000 0.526 9 R N 0.395 120.889 120.500 -0.010 0.000 2.307 9 R HA 0.271 4.611 4.340 0.000 0.000 0.199 9 R C -0.066 176.269 176.300 0.058 0.000 1.000 9 R CA 0.256 56.368 56.100 0.019 0.000 1.023 9 R CB -0.293 30.005 30.300 -0.005 0.000 0.908 9 R HN 0.433 nan 8.270 nan 0.000 0.473 10 L N 1.324 122.599 121.223 0.086 0.000 2.292 10 L HA 0.186 4.526 4.340 0.000 0.000 0.284 10 L C -0.083 176.879 176.870 0.152 0.000 1.065 10 L CA -0.640 54.286 54.840 0.144 0.000 0.806 10 L CB 1.042 43.232 42.059 0.219 0.000 1.175 10 L HN -0.118 nan 8.230 nan 0.000 0.431 11 D N 5.273 125.750 120.400 0.127 0.000 2.441 11 D HA 0.380 5.020 4.640 0.000 0.000 0.221 11 D C -0.584 175.794 176.300 0.130 0.000 1.156 11 D CA -0.107 53.968 54.000 0.124 0.000 0.896 11 D CB 0.413 41.258 40.800 0.076 0.000 1.028 11 D HN 0.279 nan 8.370 nan 0.000 0.509 12 I N 3.661 124.337 120.570 0.176 0.000 2.474 12 I HA 0.521 4.691 4.170 0.000 0.000 0.294 12 I C 0.277 176.488 176.117 0.157 0.000 1.005 12 I CA -0.862 60.522 61.300 0.139 0.000 1.113 12 I CB 1.729 39.811 38.000 0.137 0.000 1.289 12 I HN 0.109 nan 8.210 nan 0.000 0.436 13 R N 3.685 124.243 120.500 0.097 0.000 2.764 13 R HA 0.612 4.952 4.340 0.000 0.000 0.270 13 R C -1.432 174.897 176.300 0.049 0.000 1.014 13 R CA -1.050 55.109 56.100 0.098 0.000 0.904 13 R CB 1.708 32.067 30.300 0.098 0.000 1.236 13 R HN 0.195 nan 8.270 nan 0.000 0.466 14 V N 0.912 120.855 119.914 0.048 0.000 2.740 14 V HA 0.440 4.560 4.120 0.000 0.000 0.303 14 V C 0.731 176.835 176.094 0.016 0.000 1.054 14 V CA 0.485 62.797 62.300 0.021 0.000 1.106 14 V CB 1.194 33.032 31.823 0.025 0.000 0.957 14 V HN 0.928 nan 8.190 nan 0.000 0.486 15 G N 2.954 111.755 108.800 0.002 0.000 2.605 15 G HA2 0.670 4.630 3.960 0.000 0.000 0.296 15 G HA3 0.670 4.630 3.960 0.000 0.000 0.296 15 G C -1.387 173.510 174.900 -0.006 0.000 1.304 15 G CA -0.792 44.308 45.100 -0.000 0.000 0.941 15 G HN 0.608 nan 8.290 nan 0.000 0.475 16 K N 1.298 121.694 120.400 -0.006 0.000 2.559 16 K HA 0.458 4.778 4.320 0.000 0.000 0.249 16 K C -0.275 176.315 176.600 -0.016 0.000 0.958 16 K CA -0.645 55.636 56.287 -0.011 0.000 0.901 16 K CB 0.706 33.202 32.500 -0.007 0.000 1.124 16 K HN 0.366 nan 8.250 nan 0.000 0.437 17 I N 7.218 127.774 120.570 -0.023 0.000 2.576 17 I HA -0.032 4.138 4.170 0.000 0.000 0.288 17 I C 1.073 177.171 176.117 -0.032 0.000 1.126 17 I CA 0.277 61.559 61.300 -0.031 0.000 1.362 17 I CB 0.289 38.261 38.000 -0.046 0.000 1.419 17 I HN 0.718 nan 8.210 nan 0.000 0.533 18 I N 4.422 124.976 120.570 -0.026 0.000 2.400 18 I HA -0.049 4.121 4.170 0.000 0.000 0.248 18 I C 0.882 176.980 176.117 -0.031 0.000 1.109 18 I CA 0.906 62.191 61.300 -0.024 0.000 1.425 18 I CB -0.060 37.930 38.000 -0.017 0.000 1.094 18 I HN 0.639 nan 8.210 nan 0.000 0.425 19 T N -1.080 113.453 114.554 -0.035 0.000 2.933 19 T HA 0.675 5.025 4.350 0.000 0.000 0.305 19 T C -0.778 173.887 174.700 -0.058 0.000 1.092 19 T CA -0.663 61.412 62.100 -0.042 0.000 1.008 19 T CB 2.510 71.361 68.868 -0.029 0.000 1.102 19 T HN -0.214 nan 8.240 nan 0.000 0.469 20 V N 2.670 122.534 119.914 -0.084 0.000 2.525 20 V HA 0.675 4.795 4.120 0.000 0.000 0.299 20 V C -0.508 175.532 176.094 -0.089 0.000 1.034 20 V CA -0.775 61.446 62.300 -0.133 0.000 0.863 20 V CB 1.427 33.076 31.823 -0.291 0.000 0.999 20 V HN 1.136 nan 8.190 nan 0.000 0.423 21 E N 3.396 123.594 120.200 -0.002 0.000 2.340 21 E HA 0.601 4.951 4.350 0.000 0.000 0.273 21 E C -1.208 175.521 176.600 0.215 0.000 0.891 21 E CA -1.180 55.262 56.400 0.070 0.000 0.757 21 E CB 2.540 32.260 29.700 0.033 0.000 1.231 21 E HN 0.437 nan 8.360 nan 0.000 0.439 22 K N 1.486 122.032 120.400 0.244 0.000 2.382 22 K HA 0.045 4.365 4.320 0.000 0.000 0.275 22 K C -0.254 176.445 176.600 0.165 0.000 1.009 22 K CA -0.101 56.337 56.287 0.252 0.000 0.970 22 K CB 0.279 32.870 32.500 0.153 0.000 0.934 22 K HN 0.481 nan 8.250 nan 0.000 0.479 23 H N 3.449 122.559 119.070 0.067 0.000 3.034 23 H HA -0.025 4.531 4.556 0.000 0.000 0.324 23 H C -1.775 173.565 175.328 0.021 0.000 1.015 23 H CA -0.789 55.282 56.048 0.038 0.000 1.429 23 H CB 0.963 30.734 29.762 0.015 0.000 1.429 23 H HN 0.415 nan 8.280 nan 0.000 0.585 24 P HA -0.143 nan 4.420 nan 0.000 0.214 24 P C -0.244 177.146 177.300 0.149 0.000 1.163 24 P CA 1.654 64.766 63.100 0.020 0.000 0.889 24 P CB 0.289 31.942 31.700 -0.079 0.000 0.790 25 D N -1.365 119.246 120.400 0.352 0.000 2.894 25 D HA 0.490 5.130 4.640 0.000 0.000 0.273 25 D C -0.398 175.978 176.300 0.126 0.000 1.328 25 D CA -0.041 54.093 54.000 0.222 0.000 0.845 25 D CB 0.021 40.920 40.800 0.165 0.000 1.072 25 D HN 0.045 nan 8.370 nan 0.000 0.484 26 A N 0.296 123.178 122.820 0.104 0.000 2.491 26 A HA 0.292 4.612 4.320 0.000 0.000 0.293 26 A C 0.002 177.560 177.584 -0.045 0.000 1.047 26 A CA -0.703 51.277 52.037 -0.096 0.000 0.735 26 A CB 1.299 20.035 19.000 -0.442 0.000 1.281 26 A HN -0.067 nan 8.150 nan 0.000 0.398 27 D N 1.362 121.722 120.400 -0.066 0.000 2.183 27 D HA -0.085 4.555 4.640 0.000 0.000 0.203 27 D C 1.908 178.134 176.300 -0.123 0.000 0.969 27 D CA 2.012 55.968 54.000 -0.074 0.000 0.842 27 D CB 0.258 41.018 40.800 -0.067 0.000 0.957 27 D HN 0.642 nan 8.370 nan 0.000 0.484 28 S N -0.556 115.067 115.700 -0.128 0.000 2.535 28 S HA 0.155 4.625 4.470 0.000 0.000 0.214 28 S C 0.852 175.354 174.600 -0.163 0.000 0.980 28 S CA -0.304 57.809 58.200 -0.144 0.000 0.907 28 S CB 0.166 63.315 63.200 -0.085 0.000 0.790 28 S HN 0.028 nan 8.310 nan 0.000 0.510 29 L N 1.471 122.605 121.223 -0.148 0.000 2.325 29 L HA 0.595 4.935 4.340 0.000 0.000 0.278 29 L C -0.912 175.946 176.870 -0.019 0.000 1.023 29 L CA -1.093 53.700 54.840 -0.077 0.000 0.811 29 L CB 0.856 42.867 42.059 -0.081 0.000 1.249 29 L HN 0.094 nan 8.230 nan 0.000 0.431 30 Y N 0.998 121.357 120.300 0.098 0.000 2.446 30 Y HA 0.550 5.100 4.550 -0.001 0.000 0.338 30 Y C -0.087 175.868 175.900 0.092 0.000 1.055 30 Y CA -1.005 57.146 58.100 0.085 0.000 1.101 30 Y CB 2.255 40.749 38.460 0.058 0.000 1.221 30 Y HN 0.101 nan 8.280 nan 0.000 0.460 31 V N 3.606 123.672 119.914 0.254 0.000 2.409 31 V HA 0.464 4.584 4.120 0.000 0.000 0.291 31 V C -0.828 175.309 176.094 0.072 0.000 1.020 31 V CA -0.802 61.575 62.300 0.128 0.000 0.848 31 V CB 1.446 33.292 31.823 0.039 0.000 0.990 31 V HN 0.720 nan 8.190 nan 0.000 0.430 32 E N 3.555 123.784 120.200 0.047 0.000 2.299 32 E HA 0.624 4.974 4.350 0.000 0.000 0.265 32 E C -1.001 175.599 176.600 0.000 0.000 0.911 32 E CA -0.991 55.413 56.400 0.007 0.000 0.789 32 E CB 1.836 31.532 29.700 -0.006 0.000 1.246 32 E HN 0.274 nan 8.360 nan 0.000 0.427 33 K N 1.745 122.137 120.400 -0.012 0.000 2.367 33 K HA 0.493 4.813 4.320 0.000 0.000 0.263 33 K C -0.843 175.750 176.600 -0.012 0.000 1.000 33 K CA -0.253 56.028 56.287 -0.010 0.000 0.891 33 K CB 0.747 33.239 32.500 -0.012 0.000 1.117 33 K HN 0.514 nan 8.250 nan 0.000 0.443 34 I N 1.825 122.391 120.570 -0.007 0.000 2.406 34 I HA 0.101 4.271 4.170 0.000 0.000 0.290 34 I C -0.008 176.107 176.117 -0.004 0.000 0.999 34 I CA -0.971 60.324 61.300 -0.008 0.000 1.124 34 I CB 1.788 39.784 38.000 -0.006 0.000 1.289 34 I HN 0.397 nan 8.210 nan 0.000 0.441 35 D N 6.065 126.463 120.400 -0.004 0.000 2.336 35 D HA 0.071 4.711 4.640 0.000 0.000 0.249 35 D C 0.008 176.310 176.300 0.004 0.000 1.213 35 D CA 0.055 54.054 54.000 -0.000 0.000 0.870 35 D CB 1.611 42.411 40.800 -0.001 0.000 1.076 35 D HN 0.267 nan 8.370 nan 0.000 0.483 36 V N 4.322 124.240 119.914 0.007 0.000 3.099 36 V HA 0.369 4.489 4.120 0.000 0.000 0.356 36 V C 1.409 177.513 176.094 0.017 0.000 1.364 36 V CA 0.665 62.972 62.300 0.013 0.000 1.229 36 V CB -0.566 31.266 31.823 0.014 0.000 1.227 36 V HN 0.936 nan 8.190 nan 0.000 0.493 37 G N 0.488 109.296 108.800 0.014 0.000 2.189 37 G HA2 -0.274 3.686 3.960 0.000 0.000 0.267 37 G HA3 -0.274 3.686 3.960 0.000 0.000 0.267 37 G C 0.238 175.144 174.900 0.011 0.000 0.975 37 G CA 0.727 45.836 45.100 0.014 0.000 0.644 37 G HN 0.596 nan 8.290 nan 0.000 0.537 38 E N -0.422 119.783 120.200 0.009 0.000 2.376 38 E HA 0.521 4.871 4.350 0.000 0.000 0.254 38 E C 1.589 178.191 176.600 0.004 0.000 1.213 38 E CA -0.083 56.320 56.400 0.006 0.000 0.945 38 E CB 0.457 30.160 29.700 0.006 0.000 1.057 38 E HN 0.444 nan 8.360 nan 0.000 0.479 39 A N 1.573 124.394 122.820 0.002 0.000 2.255 39 A HA -0.089 4.231 4.320 0.000 0.000 0.206 39 A C -0.065 177.520 177.584 0.001 0.000 1.193 39 A CA 0.810 52.847 52.037 0.001 0.000 0.794 39 A CB -0.500 18.500 19.000 0.000 0.000 0.794 39 A HN 0.528 nan 8.150 nan 0.000 0.481 40 E N -1.314 118.886 120.200 0.001 0.000 2.830 40 E HA 0.290 4.640 4.350 0.000 0.000 0.333 40 E C -3.301 173.300 176.600 0.000 0.000 0.974 40 E CA -1.842 54.559 56.400 0.000 0.000 0.819 40 E CB -0.197 29.503 29.700 -0.000 0.000 1.293 40 E HN -0.021 nan 8.360 nan 0.000 0.419 41 P HA -0.007 nan 4.420 nan 0.000 0.265 41 P C -0.675 176.625 177.300 -0.001 0.000 1.187 41 P CA 0.121 63.220 63.100 -0.001 0.000 0.766 41 P CB 0.496 32.194 31.700 -0.003 0.000 0.820 42 R N 1.067 121.567 120.500 -0.000 0.000 2.643 42 R HA 0.510 4.850 4.340 0.000 0.000 0.272 42 R C -0.234 176.067 176.300 0.001 0.000 0.995 42 R CA -0.664 55.437 56.100 0.001 0.000 1.032 42 R CB 0.851 31.152 30.300 0.002 0.000 1.126 42 R HN 0.330 nan 8.270 nan 0.000 0.505 43 T N 1.626 116.182 114.554 0.003 0.000 2.744 43 T HA 0.327 4.677 4.350 0.000 0.000 0.291 43 T C -0.372 174.336 174.700 0.013 0.000 0.957 43 T CA -0.443 61.661 62.100 0.007 0.000 1.002 43 T CB 1.025 69.896 68.868 0.005 0.000 0.919 43 T HN 0.136 nan 8.240 nan 0.000 0.468 44 V N 4.243 124.169 119.914 0.020 0.000 2.588 44 V HA 0.432 4.552 4.120 0.000 0.000 0.304 44 V C -0.279 175.848 176.094 0.054 0.000 1.042 44 V CA -0.837 61.479 62.300 0.026 0.000 0.877 44 V CB 2.194 34.026 31.823 0.015 0.000 0.996 44 V HN 0.684 nan 8.190 nan 0.000 0.425 45 V N 3.801 123.752 119.914 0.062 0.000 2.370 45 V HA 0.544 4.664 4.120 0.000 0.000 0.279 45 V C 0.111 176.252 176.094 0.077 0.000 1.029 45 V CA -0.115 62.244 62.300 0.098 0.000 0.870 45 V CB 1.589 33.477 31.823 0.108 0.000 0.984 45 V HN 0.915 nan 8.190 nan 0.000 0.451 46 S N 2.890 118.658 115.700 0.114 0.000 2.502 46 S HA 0.557 5.028 4.470 0.000 0.000 0.304 46 S C 0.559 175.222 174.600 0.106 0.000 1.097 46 S CA -0.462 57.799 58.200 0.101 0.000 1.045 46 S CB 1.848 65.124 63.200 0.128 0.000 1.019 46 S HN 0.981 nan 8.310 nan 0.000 0.481 47 G N 1.834 110.675 108.800 0.068 0.000 3.343 47 G HA2 0.418 4.378 3.960 0.000 0.000 0.264 47 G HA3 0.418 4.378 3.960 0.000 0.000 0.264 47 G C 0.174 175.175 174.900 0.169 0.000 0.884 47 G CA -0.190 44.953 45.100 0.071 0.000 1.916 47 G HN 0.697 nan 8.290 nan 0.000 0.618 48 L N 1.077 122.395 121.223 0.157 0.000 2.858 48 L HA 0.102 4.442 4.340 0.000 0.000 0.251 48 L C 2.246 179.195 176.870 0.132 0.000 1.149 48 L CA -0.140 54.880 54.840 0.300 0.000 0.955 48 L CB 0.484 42.748 42.059 0.341 0.000 1.289 48 L HN 0.218 nan 8.230 nan 0.000 0.542 49 V N 0.226 119.906 119.914 -0.391 0.000 2.278 49 V HA -0.365 3.755 4.120 0.000 0.000 0.251 49 V C 2.011 177.983 176.094 -0.204 0.000 1.062 49 V CA 2.032 63.964 62.300 -0.613 0.000 1.038 49 V CB -0.434 30.993 31.823 -0.659 0.000 0.646 49 V HN 0.533 nan 8.190 nan 0.000 0.447 50 Q N -1.926 117.727 119.800 -0.245 0.000 2.415 50 Q HA 0.124 4.464 4.340 0.000 0.000 0.206 50 Q C 1.301 176.977 176.000 -0.540 0.000 0.946 50 Q CA 0.637 56.211 55.803 -0.381 0.000 0.951 50 Q CB 0.177 28.620 28.738 -0.493 0.000 1.026 50 Q HN 0.708 nan 8.270 nan 0.000 0.510 51 F N -2.125 117.826 119.950 0.002 0.000 2.531 51 F HA 0.187 4.714 4.527 0.000 0.000 0.273 51 F C 0.303 176.135 175.800 0.054 0.000 0.960 51 F CA -0.212 57.803 58.000 0.025 0.000 1.207 51 F CB 0.919 39.934 39.000 0.024 0.000 1.012 51 F HN -0.310 nan 8.300 nan 0.000 0.738 52 V N 2.632 122.723 119.914 0.295 0.000 2.588 52 V HA 0.382 4.502 4.120 0.000 0.000 0.304 52 V C -2.359 173.880 176.094 0.241 0.000 1.042 52 V CA -2.095 60.339 62.300 0.224 0.000 0.877 52 V CB 1.671 33.613 31.823 0.199 0.000 0.996 52 V HN -0.125 nan 8.190 nan 0.000 0.425 53 P HA 0.094 nan 4.420 nan 0.000 0.268 53 P C 0.485 177.831 177.300 0.077 0.000 1.205 53 P CA -0.181 62.998 63.100 0.131 0.000 0.771 53 P CB 1.329 33.071 31.700 0.071 0.000 0.858 54 K N 3.034 123.470 120.400 0.060 0.000 2.127 54 K HA -0.217 4.103 4.320 0.000 0.000 0.208 54 K C 1.820 178.344 176.600 -0.127 0.000 1.047 54 K CA 2.106 58.294 56.287 -0.165 0.000 0.927 54 K CB -0.069 32.374 32.500 -0.094 0.000 0.716 54 K HN 0.563 nan 8.250 nan 0.000 0.450 55 E N -0.009 120.162 120.200 -0.047 0.000 2.268 55 E HA -0.199 4.151 4.350 0.000 0.000 0.195 55 E C 1.007 177.585 176.600 -0.036 0.000 0.995 55 E CA 1.125 57.502 56.400 -0.038 0.000 0.836 55 E CB -0.051 29.641 29.700 -0.013 0.000 0.763 55 E HN 0.486 nan 8.360 nan 0.000 0.491 56 E N 0.310 120.493 120.200 -0.028 0.000 2.489 56 E HA 0.096 4.446 4.350 0.000 0.000 0.193 56 E C 1.694 178.273 176.600 -0.035 0.000 1.057 56 E CA 0.044 56.434 56.400 -0.018 0.000 0.866 56 E CB 0.291 29.996 29.700 0.008 0.000 0.916 56 E HN 0.359 nan 8.360 nan 0.000 0.500 57 L N 0.123 121.300 121.223 -0.076 0.000 2.575 57 L HA 0.087 4.427 4.340 0.000 0.000 0.228 57 L C 0.968 177.781 176.870 -0.094 0.000 1.075 57 L CA -0.048 54.734 54.840 -0.096 0.000 0.867 57 L CB 0.412 42.363 42.059 -0.181 0.000 1.097 57 L HN -0.008 nan 8.230 nan 0.000 0.485 58 Q N 1.656 121.399 119.800 -0.095 0.000 2.255 58 Q HA -0.053 4.288 4.340 0.000 0.000 0.280 58 Q C -0.252 175.719 176.000 -0.049 0.000 1.068 58 Q CA 0.788 56.547 55.803 -0.074 0.000 0.911 58 Q CB 0.419 29.119 28.738 -0.064 0.000 1.157 58 Q HN 0.262 nan 8.270 nan 0.000 0.380 59 D N 1.483 121.858 120.400 -0.042 0.000 2.945 59 D HA -0.231 4.409 4.640 0.000 0.000 0.225 59 D C 0.063 176.347 176.300 -0.027 0.000 1.158 59 D CA 0.757 54.740 54.000 -0.029 0.000 0.805 59 D CB -0.649 40.137 40.800 -0.023 0.000 1.098 59 D HN 0.515 nan 8.370 nan 0.000 0.426 60 R N 0.351 120.832 120.500 -0.032 0.000 2.457 60 R HA 0.540 4.880 4.340 0.000 0.000 0.284 60 R C 0.084 176.370 176.300 -0.023 0.000 1.024 60 R CA -0.576 55.508 56.100 -0.027 0.000 1.025 60 R CB 0.767 31.048 30.300 -0.031 0.000 1.063 60 R HN 0.035 nan 8.270 nan 0.000 0.493 61 L N 5.228 126.439 121.223 -0.020 0.000 2.265 61 L HA 0.324 4.664 4.340 0.000 0.000 0.288 61 L C -0.052 176.803 176.870 -0.024 0.000 1.058 61 L CA -0.600 54.229 54.840 -0.018 0.000 0.809 61 L CB 1.348 43.398 42.059 -0.015 0.000 1.179 61 L HN 0.470 nan 8.230 nan 0.000 0.429 62 V N 1.755 121.655 119.914 -0.024 0.000 3.155 62 V HA 0.644 4.765 4.120 0.000 0.000 0.313 62 V C -0.418 175.655 176.094 -0.035 0.000 1.162 62 V CA -0.797 61.483 62.300 -0.033 0.000 1.048 62 V CB 2.288 34.093 31.823 -0.030 0.000 1.092 62 V HN 0.285 nan 8.190 nan 0.000 0.447 63 V N 1.664 121.546 119.914 -0.053 0.000 2.357 63 V HA 0.578 4.698 4.120 0.000 0.000 0.284 63 V C -0.239 175.822 176.094 -0.055 0.000 1.018 63 V CA -0.340 61.923 62.300 -0.062 0.000 0.841 63 V CB 1.193 32.947 31.823 -0.116 0.000 0.991 63 V HN 0.746 nan 8.190 nan 0.000 0.437 64 V N 5.833 125.730 119.914 -0.028 0.000 2.513 64 V HA 0.465 4.585 4.120 0.000 0.000 0.299 64 V C -0.297 175.794 176.094 -0.006 0.000 1.035 64 V CA -0.802 61.486 62.300 -0.021 0.000 0.889 64 V CB 1.922 33.739 31.823 -0.009 0.000 0.988 64 V HN 0.672 nan 8.190 nan 0.000 0.440 65 L N 4.447 125.659 121.223 -0.018 0.000 2.281 65 L HA 0.385 4.725 4.340 0.000 0.000 0.285 65 L C 0.528 177.396 176.870 -0.003 0.000 1.074 65 L CA 0.501 55.342 54.840 0.001 0.000 0.817 65 L CB 0.649 42.686 42.059 -0.036 0.000 1.168 65 L HN 0.860 nan 8.230 nan 0.000 0.434 66 C N 2.585 121.898 119.300 0.022 0.000 3.019 66 C HA 0.205 4.665 4.460 0.000 0.000 0.295 66 C C 1.495 176.494 174.990 0.016 0.000 1.256 66 C CA 0.055 59.083 59.018 0.017 0.000 1.706 66 C CB -0.769 26.987 27.740 0.026 0.000 2.153 66 C HN 0.924 nan 8.230 nan 0.000 0.618 67 N N 1.352 120.068 118.700 0.026 0.000 2.378 67 N HA 0.159 4.899 4.740 0.000 0.000 0.243 67 N C -0.270 175.249 175.510 0.015 0.000 1.137 67 N CA 0.157 53.222 53.050 0.024 0.000 0.862 67 N CB -0.284 38.226 38.487 0.038 0.000 1.116 67 N HN 0.452 nan 8.380 nan 0.000 0.499 68 L N 0.194 121.415 121.223 -0.003 0.000 2.421 68 L HA 0.276 4.616 4.340 0.000 0.000 0.263 68 L C 0.838 177.701 176.870 -0.011 0.000 1.122 68 L CA -0.875 53.954 54.840 -0.019 0.000 0.804 68 L CB 1.081 43.105 42.059 -0.057 0.000 1.150 68 L HN 0.103 nan 8.230 nan 0.000 0.457 69 K N 2.956 123.350 120.400 -0.010 0.000 2.349 69 K HA 0.233 4.553 4.320 0.000 0.000 0.288 69 K C -2.278 174.317 176.600 -0.009 0.000 1.058 69 K CA -1.385 54.899 56.287 -0.005 0.000 0.953 69 K CB 0.706 33.205 32.500 -0.001 0.000 0.997 69 K HN 0.186 nan 8.250 nan 0.000 0.477 70 P HA -0.125 nan 4.420 nan 0.000 0.261 70 P C -1.474 175.825 177.300 -0.002 0.000 1.173 70 P CA 0.439 63.537 63.100 -0.003 0.000 0.760 70 P CB 0.416 32.116 31.700 0.001 0.000 0.783 71 Q N 1.208 121.007 119.800 -0.002 0.000 2.359 71 Q HA 0.504 4.844 4.340 0.000 0.000 0.274 71 Q C -1.107 174.899 176.000 0.010 0.000 1.074 71 Q CA -1.193 54.611 55.803 0.001 0.000 0.810 71 Q CB 2.198 30.933 28.738 -0.006 0.000 1.342 71 Q HN 0.164 nan 8.270 nan 0.000 0.427 72 K N 2.450 122.859 120.400 0.014 0.000 2.249 72 K HA 0.381 4.701 4.320 0.000 0.000 0.280 72 K C -0.627 175.990 176.600 0.029 0.000 1.033 72 K CA 0.149 56.452 56.287 0.027 0.000 0.946 72 K CB 0.827 33.343 32.500 0.026 0.000 1.005 72 K HN 0.582 nan 8.250 nan 0.000 0.469 73 M N 3.132 122.764 119.600 0.052 0.000 2.046 73 M HA 0.258 4.738 4.480 0.000 0.000 0.309 73 M C -0.539 175.798 176.300 0.063 0.000 0.935 73 M CA -0.635 54.685 55.300 0.033 0.000 0.915 73 M CB 1.622 34.236 32.600 0.024 0.000 1.474 73 M HN 0.482 nan 8.290 nan 0.000 0.415 74 R N 1.551 122.055 120.500 0.008 0.000 3.525 74 R HA -0.198 4.142 4.340 0.000 0.000 0.276 74 R C 0.749 177.161 176.300 0.187 0.000 1.116 74 R CA 1.243 57.358 56.100 0.025 0.000 0.745 74 R CB -2.485 27.669 30.300 -0.243 0.000 1.185 74 R HN 1.246 nan 8.270 nan 0.000 0.454 75 G N -2.967 105.904 108.800 0.118 0.000 2.317 75 G HA2 -0.321 3.639 3.960 0.000 0.000 0.227 75 G HA3 -0.321 3.639 3.960 0.000 0.000 0.227 75 G C 0.144 175.093 174.900 0.081 0.000 1.042 75 G CA -0.203 44.954 45.100 0.095 0.000 0.623 75 G HN 0.389 nan 8.290 nan 0.000 0.509 76 V N 1.833 121.827 119.914 0.134 0.000 2.465 76 V HA 0.504 4.624 4.120 0.000 0.000 0.279 76 V C 0.551 176.688 176.094 0.071 0.000 1.045 76 V CA -0.317 62.026 62.300 0.073 0.000 0.938 76 V CB 1.725 33.579 31.823 0.051 0.000 0.986 76 V HN 0.426 nan 8.190 nan 0.000 0.467 77 E N 3.015 123.237 120.200 0.036 0.000 2.152 77 E HA 0.258 4.608 4.350 0.000 0.000 0.285 77 E C -0.353 176.262 176.600 0.026 0.000 1.043 77 E CA -0.146 56.270 56.400 0.028 0.000 0.839 77 E CB 0.923 30.632 29.700 0.016 0.000 1.069 77 E HN 0.669 nan 8.360 nan 0.000 0.399 78 S N 3.467 119.183 115.700 0.027 0.000 2.499 78 S HA 0.125 4.595 4.470 0.000 0.000 0.279 78 S C 0.136 174.740 174.600 0.007 0.000 1.219 78 S CA -0.402 57.811 58.200 0.021 0.000 1.062 78 S CB 0.877 64.089 63.200 0.021 0.000 0.978 78 S HN 0.611 nan 8.310 nan 0.000 0.489 79 Q N 2.705 122.508 119.800 0.004 0.000 2.189 79 Q HA 0.418 4.758 4.340 0.000 0.000 0.221 79 Q C 0.452 176.449 176.000 -0.005 0.000 0.848 79 Q CA -0.404 55.399 55.803 -0.000 0.000 1.007 79 Q CB 0.949 29.688 28.738 0.002 0.000 1.116 79 Q HN 0.784 nan 8.270 nan 0.000 0.481 80 G N 0.348 109.141 108.800 -0.011 0.000 2.325 80 G HA2 0.406 4.366 3.960 0.000 0.000 0.297 80 G HA3 0.406 4.366 3.960 0.000 0.000 0.297 80 G C -1.815 173.066 174.900 -0.031 0.000 1.448 80 G CA -0.808 44.280 45.100 -0.021 0.000 0.838 80 G HN -0.063 nan 8.290 nan 0.000 0.579 81 M N 0.700 120.271 119.600 -0.049 0.000 2.386 81 M HA 0.450 4.930 4.480 0.000 0.000 0.293 81 M C -0.283 175.981 176.300 -0.060 0.000 1.120 81 M CA -0.603 54.660 55.300 -0.062 0.000 0.909 81 M CB 1.640 34.173 32.600 -0.112 0.000 1.661 81 M HN 0.467 nan 8.290 nan 0.000 0.452 82 L N 2.831 124.027 121.223 -0.045 0.000 2.397 82 L HA 0.307 4.647 4.340 0.000 0.000 0.271 82 L C -0.276 176.554 176.870 -0.066 0.000 1.148 82 L CA -0.764 54.048 54.840 -0.047 0.000 0.825 82 L CB 0.365 42.406 42.059 -0.029 0.000 1.117 82 L HN 0.415 nan 8.230 nan 0.000 0.456 83 L N 2.611 123.785 121.223 -0.082 0.000 2.312 83 L HA 0.397 4.737 4.340 0.000 0.000 0.281 83 L C -0.295 176.510 176.870 -0.107 0.000 1.070 83 L CA 0.214 54.993 54.840 -0.102 0.000 0.805 83 L CB 1.043 42.999 42.059 -0.171 0.000 1.174 83 L HN 0.679 nan 8.230 nan 0.000 0.434 84 C N 2.036 121.278 119.300 -0.095 0.000 3.044 84 C HA 0.901 5.361 4.460 0.000 0.000 0.315 84 C C 0.098 175.029 174.990 -0.099 0.000 1.320 84 C CA -1.201 57.756 59.018 -0.102 0.000 1.582 84 C CB 1.585 29.259 27.740 -0.110 0.000 2.039 84 C HN 0.906 nan 8.230 nan 0.000 0.466 85 A N 1.386 124.148 122.820 -0.097 0.000 2.312 85 A HA 0.910 5.230 4.320 0.000 0.000 0.326 85 A C -0.182 177.354 177.584 -0.081 0.000 1.172 85 A CA -0.125 51.866 52.037 -0.076 0.000 0.821 85 A CB 0.635 19.595 19.000 -0.066 0.000 1.166 85 A HN 1.473 nan 8.150 nan 0.000 0.493 86 S N 0.704 116.370 115.700 -0.057 0.000 2.550 86 S HA 0.774 5.244 4.470 0.000 0.000 0.270 86 S C -1.072 173.512 174.600 -0.027 0.000 1.145 86 S CA -0.555 57.605 58.200 -0.067 0.000 0.852 86 S CB 0.926 64.070 63.200 -0.094 0.000 1.119 86 S HN 0.647 nan 8.310 nan 0.000 0.465 87 I N 1.218 121.776 120.570 -0.020 0.000 2.569 87 I HA 0.427 4.598 4.170 0.000 0.000 0.290 87 I C -0.637 175.488 176.117 0.014 0.000 1.088 87 I CA -0.577 60.724 61.300 0.002 0.000 1.047 87 I CB 2.244 40.248 38.000 0.007 0.000 1.237 87 I HN 0.627 nan 8.210 nan 0.000 0.421 88 E N 2.983 123.194 120.200 0.019 0.000 2.366 88 E HA 0.703 5.053 4.350 0.000 0.000 0.266 88 E C 0.086 176.703 176.600 0.028 0.000 1.051 88 E CA 0.301 56.717 56.400 0.027 0.000 0.884 88 E CB 1.379 31.093 29.700 0.024 0.000 1.006 88 E HN 0.785 nan 8.360 nan 0.000 0.417 89 G N 1.446 110.266 108.800 0.034 0.000 2.428 89 G HA2 0.074 4.034 3.960 0.000 0.000 0.305 89 G HA3 0.074 4.034 3.960 0.000 0.000 0.305 89 G C 0.479 175.398 174.900 0.031 0.000 1.260 89 G CA -0.376 44.742 45.100 0.030 0.000 0.853 89 G HN 0.478 nan 8.290 nan 0.000 0.480 90 I N 0.625 121.211 120.570 0.027 0.000 2.248 90 I HA -0.096 4.074 4.170 0.000 0.000 0.248 90 I C 0.378 176.513 176.117 0.029 0.000 1.107 90 I CA 1.159 62.472 61.300 0.023 0.000 1.373 90 I CB -0.108 37.903 38.000 0.018 0.000 1.055 90 I HN 0.193 nan 8.210 nan 0.000 0.418 91 N N 0.211 118.936 118.700 0.041 0.000 2.260 91 N HA 0.263 5.003 4.740 0.000 0.000 0.293 91 N C -0.703 174.865 175.510 0.096 0.000 1.058 91 N CA -0.653 52.432 53.050 0.057 0.000 0.824 91 N CB 2.095 40.607 38.487 0.042 0.000 1.551 91 N HN 0.034 nan 8.380 nan 0.000 0.475 92 R N 0.933 121.520 120.500 0.144 0.000 2.811 92 R HA 0.022 4.362 4.340 0.000 0.000 0.265 92 R C -0.526 175.916 176.300 0.237 0.000 1.026 92 R CA 0.580 56.785 56.100 0.176 0.000 1.142 92 R CB 0.541 30.979 30.300 0.229 0.000 1.027 92 R HN 0.515 nan 8.270 nan 0.000 0.465 93 Q N 1.805 121.671 119.800 0.109 0.000 2.304 93 Q HA 0.431 4.771 4.340 0.000 0.000 0.270 93 Q C -1.586 174.357 176.000 -0.094 0.000 1.035 93 Q CA -0.825 55.024 55.803 0.076 0.000 0.781 93 Q CB 2.772 31.541 28.738 0.051 0.000 1.261 93 Q HN 0.316 nan 8.270 nan 0.000 0.444 94 V N 1.890 121.688 119.914 -0.193 0.000 2.760 94 V HA 0.483 4.603 4.120 0.000 0.000 0.309 94 V C -0.875 175.123 176.094 -0.160 0.000 1.077 94 V CA -0.798 61.303 62.300 -0.332 0.000 0.910 94 V CB 2.249 33.570 31.823 -0.837 0.000 1.008 94 V HN 0.749 nan 8.190 nan 0.000 0.424 95 E N 5.070 125.200 120.200 -0.118 0.000 2.275 95 E HA 0.432 4.782 4.350 0.000 0.000 0.270 95 E C -2.874 173.682 176.600 -0.073 0.000 0.882 95 E CA -1.877 54.486 56.400 -0.061 0.000 0.758 95 E CB 3.310 32.988 29.700 -0.038 0.000 1.195 95 E HN 0.451 nan 8.360 nan 0.000 0.419 96 P HA 0.084 nan 4.420 nan 0.000 0.274 96 P C -0.301 176.958 177.300 -0.068 0.000 1.231 96 P CA -0.230 62.834 63.100 -0.060 0.000 0.790 96 P CB 0.965 32.644 31.700 -0.035 0.000 0.951 97 L N 2.321 123.489 121.223 -0.092 0.000 2.426 97 L HA 0.195 4.536 4.340 0.000 0.000 0.271 97 L C 0.684 177.505 176.870 -0.082 0.000 1.169 97 L CA 0.186 54.962 54.840 -0.106 0.000 0.836 97 L CB -0.012 41.946 42.059 -0.168 0.000 1.112 97 L HN 0.250 nan 8.230 nan 0.000 0.465 98 D N 3.511 123.869 120.400 -0.070 0.000 2.303 98 D HA 0.374 5.014 4.640 0.000 0.000 0.236 98 D C -2.329 173.940 176.300 -0.053 0.000 1.068 98 D CA -1.262 52.707 54.000 -0.052 0.000 0.830 98 D CB 1.830 42.607 40.800 -0.037 0.000 1.109 98 D HN 0.185 nan 8.370 nan 0.000 0.496 99 P HA 0.274 nan 4.420 nan 0.000 0.277 99 P C -2.601 174.682 177.300 -0.029 0.000 1.271 99 P CA -1.426 61.650 63.100 -0.040 0.000 0.795 99 P CB -0.026 31.657 31.700 -0.029 0.000 1.101 100 P HA 0.027 nan 4.420 nan 0.000 0.264 100 P C -0.520 176.774 177.300 -0.011 0.000 1.183 100 P CA 0.410 63.500 63.100 -0.017 0.000 0.763 100 P CB -0.069 31.623 31.700 -0.014 0.000 0.807 101 A N 3.832 126.646 122.820 -0.009 0.000 2.524 101 A HA 0.363 4.683 4.320 0.000 0.000 0.271 101 A C 1.529 179.111 177.584 -0.003 0.000 1.097 101 A CA 0.920 52.953 52.037 -0.007 0.000 0.791 101 A CB -1.656 17.341 19.000 -0.006 0.000 1.028 101 A HN 0.878 nan 8.150 nan 0.000 0.518 102 G N 2.121 110.920 108.800 -0.002 0.000 2.184 102 G HA2 -0.162 3.798 3.960 0.000 0.000 0.206 102 G HA3 -0.162 3.798 3.960 0.000 0.000 0.206 102 G C 0.470 175.373 174.900 0.006 0.000 0.995 102 G CA 0.114 45.215 45.100 0.002 0.000 0.651 102 G HN 1.134 nan 8.290 nan 0.000 0.511 103 S N 0.164 115.867 115.700 0.005 0.000 2.572 103 S HA 0.527 4.997 4.470 0.000 0.000 0.267 103 S C 0.724 175.333 174.600 0.015 0.000 1.361 103 S CA 0.526 58.733 58.200 0.012 0.000 1.009 103 S CB 1.303 64.509 63.200 0.009 0.000 0.888 103 S HN 1.694 nan 8.310 nan 0.000 0.553 104 A N 1.875 124.710 122.820 0.023 0.000 2.337 104 A HA 0.656 4.977 4.320 0.000 0.000 0.329 104 A C -2.791 174.808 177.584 0.026 0.000 1.146 104 A CA -2.220 49.831 52.037 0.023 0.000 0.800 104 A CB 0.219 19.234 19.000 0.026 0.000 1.220 104 A HN 0.485 nan 8.150 nan 0.000 0.472 105 P HA 0.191 nan 4.420 nan 0.000 0.256 105 P C 1.024 178.341 177.300 0.028 0.000 1.173 105 P CA 2.355 65.466 63.100 0.019 0.000 0.768 105 P CB 0.383 32.090 31.700 0.012 0.000 0.758 106 G N 2.241 111.063 108.800 0.037 0.000 2.195 106 G HA2 -0.230 3.730 3.960 0.000 0.000 0.224 106 G HA3 -0.230 3.730 3.960 0.000 0.000 0.224 106 G C 0.261 175.208 174.900 0.078 0.000 0.990 106 G CA -0.292 44.837 45.100 0.049 0.000 0.639 106 G HN 0.568 nan 8.290 nan 0.000 0.514 107 E N 1.220 121.469 120.200 0.083 0.000 2.465 107 E HA 0.208 4.558 4.350 0.000 0.000 0.260 107 E C 0.641 177.357 176.600 0.194 0.000 0.980 107 E CA -0.245 56.228 56.400 0.123 0.000 0.927 107 E CB -0.097 29.661 29.700 0.097 0.000 0.934 107 E HN 0.444 nan 8.360 nan 0.000 0.459 108 H N 3.905 123.052 119.070 0.127 0.000 3.091 108 H HA 0.116 4.673 4.556 0.000 0.000 0.289 108 H C -0.743 174.767 175.328 0.304 0.000 0.995 108 H CA -0.496 55.666 56.048 0.190 0.000 1.461 108 H CB 0.364 30.230 29.762 0.173 0.000 1.510 108 H HN 0.167 nan 8.280 nan 0.000 0.546 109 V N 7.925 127.954 119.914 0.191 0.000 2.427 109 V HA 0.275 4.395 4.120 0.000 0.000 0.286 109 V C -0.383 175.728 176.094 0.029 0.000 1.034 109 V CA -0.215 62.110 62.300 0.042 0.000 0.893 109 V CB 0.714 32.570 31.823 0.054 0.000 0.982 109 V HN 0.657 nan 8.190 nan 0.000 0.452 110 F N 2.760 122.616 119.950 -0.157 0.000 2.711 110 F HA 0.801 5.328 4.527 0.000 0.000 0.313 110 F C -1.012 174.719 175.800 -0.114 0.000 1.141 110 F CA -1.417 56.486 58.000 -0.161 0.000 0.941 110 F CB 1.270 40.039 39.000 -0.385 0.000 1.349 110 F HN 0.129 nan 8.300 nan 0.000 0.464 111 V N 2.152 122.034 119.914 -0.052 0.000 2.432 111 V HA 0.247 4.367 4.120 0.000 0.000 0.275 111 V C 0.332 176.531 176.094 0.175 0.000 1.043 111 V CA -0.928 61.239 62.300 -0.221 0.000 0.925 111 V CB 1.082 32.679 31.823 -0.376 0.000 0.985 111 V HN 0.814 nan 8.190 nan 0.000 0.466 112 K N 3.390 123.843 120.400 0.087 0.000 2.504 112 K HA 0.167 4.488 4.320 0.000 0.000 0.278 112 K C 1.236 177.963 176.600 0.210 0.000 1.025 112 K CA 1.264 57.672 56.287 0.202 0.000 1.093 112 K CB -0.148 32.407 32.500 0.092 0.000 0.873 112 K HN 1.123 nan 8.250 nan 0.000 0.483 113 G N 3.643 112.530 108.800 0.145 0.000 2.213 113 G HA2 -0.273 3.687 3.960 0.000 0.000 0.236 113 G HA3 -0.273 3.687 3.960 0.000 0.000 0.236 113 G C -0.049 174.665 174.900 -0.311 0.000 0.991 113 G CA 0.252 45.306 45.100 -0.078 0.000 0.629 113 G HN 0.670 nan 8.290 nan 0.000 0.517 114 Y N 0.390 120.727 120.300 0.061 0.000 2.672 114 Y HA 0.448 4.998 4.550 0.000 0.000 0.272 114 Y C 1.473 177.368 175.900 -0.007 0.000 1.055 114 Y CA 0.127 58.229 58.100 0.003 0.000 1.151 114 Y CB 0.608 39.031 38.460 -0.061 0.000 1.190 114 Y HN 0.378 nan 8.280 nan 0.000 0.574 115 E N 0.417 120.588 120.200 -0.048 0.000 2.158 115 E HA -0.131 4.219 4.350 0.000 0.000 0.191 115 E C 1.202 177.730 176.600 -0.120 0.000 0.982 115 E CA 1.009 57.169 56.400 -0.400 0.000 0.823 115 E CB 0.467 29.614 29.700 -0.922 0.000 0.766 115 E HN 0.254 nan 8.360 nan 0.000 0.468 116 K N 0.285 120.632 120.400 -0.087 0.000 2.243 116 K HA 0.090 4.410 4.320 0.000 0.000 0.201 116 K C 0.810 177.402 176.600 -0.015 0.000 1.051 116 K CA 0.598 56.851 56.287 -0.057 0.000 0.970 116 K CB -0.306 32.155 32.500 -0.065 0.000 0.755 116 K HN 0.086 nan 8.250 nan 0.000 0.465 117 G N 1.318 110.135 108.800 0.029 0.000 2.474 117 G HA2 -0.038 3.922 3.960 0.000 0.000 0.233 117 G HA3 -0.038 3.922 3.960 0.000 0.000 0.233 117 G C -0.674 174.247 174.900 0.033 0.000 1.278 117 G CA -0.290 44.837 45.100 0.045 0.000 0.861 117 G HN 0.200 nan 8.290 nan 0.000 0.567 118 Q N 1.905 121.714 119.800 0.016 0.000 2.243 118 Q HA 0.257 4.598 4.340 0.000 0.000 0.252 118 Q C -2.168 173.845 176.000 0.021 0.000 0.909 118 Q CA -1.503 54.302 55.803 0.004 0.000 0.922 118 Q CB 1.491 30.224 28.738 -0.008 0.000 1.215 118 Q HN 0.359 nan 8.270 nan 0.000 0.427 119 P HA 0.013 nan 4.420 nan 0.000 0.272 119 P C -0.996 176.320 177.300 0.027 0.000 1.230 119 P CA -0.294 62.830 63.100 0.040 0.000 0.788 119 P CB 0.524 32.254 31.700 0.050 0.000 0.949 120 D N 0.285 120.704 120.400 0.032 0.000 2.414 120 D HA -0.029 4.611 4.640 0.000 0.000 0.242 120 D C 1.323 177.636 176.300 0.022 0.000 1.129 120 D CA 0.065 54.080 54.000 0.025 0.000 0.885 120 D CB 0.299 41.117 40.800 0.030 0.000 1.198 120 D HN 0.468 nan 8.370 nan 0.000 0.437 121 E N 1.361 121.571 120.200 0.015 0.000 2.097 121 E HA -0.228 4.122 4.350 0.000 0.000 0.196 121 E C -0.037 176.571 176.600 0.014 0.000 1.000 121 E CA 1.198 57.605 56.400 0.012 0.000 0.804 121 E CB 0.318 30.023 29.700 0.009 0.000 0.740 121 E HN 0.553 nan 8.360 nan 0.000 0.454 122 E N -0.514 119.696 120.200 0.017 0.000 2.406 122 E HA 0.181 4.532 4.350 0.000 0.000 0.297 122 E C -1.323 175.290 176.600 0.022 0.000 0.917 122 E CA -0.402 56.008 56.400 0.017 0.000 0.795 122 E CB 0.840 30.548 29.700 0.012 0.000 1.285 122 E HN 0.076 nan 8.360 nan 0.000 0.400 123 L N 4.086 125.326 121.223 0.029 0.000 2.540 123 L HA 0.103 4.444 4.340 0.000 0.000 0.276 123 L C 0.234 177.122 176.870 0.030 0.000 1.212 123 L CA 0.612 55.476 54.840 0.039 0.000 0.893 123 L CB 0.115 42.207 42.059 0.055 0.000 1.138 123 L HN 0.379 nan 8.230 nan 0.000 0.491 124 K N 5.355 125.774 120.400 0.031 0.000 2.267 124 K HA 0.204 4.524 4.320 0.000 0.000 0.282 124 K C -1.638 174.980 176.600 0.031 0.000 1.078 124 K CA -1.618 54.684 56.287 0.025 0.000 0.903 124 K CB 1.213 33.726 32.500 0.021 0.000 1.111 124 K HN 0.261 nan 8.250 nan 0.000 0.475 125 P HA -0.263 nan 4.420 nan 0.000 0.217 125 P C 0.476 177.795 177.300 0.032 0.000 1.158 125 P CA 1.523 64.641 63.100 0.031 0.000 0.887 125 P CB 0.249 31.961 31.700 0.020 0.000 0.792 126 K N -0.907 119.507 120.400 0.024 0.000 2.152 126 K HA -0.154 4.166 4.320 0.000 0.000 0.206 126 K C 1.877 178.490 176.600 0.023 0.000 1.048 126 K CA 1.190 57.490 56.287 0.021 0.000 0.933 126 K CB -0.185 32.325 32.500 0.016 0.000 0.721 126 K HN -0.023 nan 8.250 nan 0.000 0.447 127 K N 0.972 121.388 120.400 0.026 0.000 2.365 127 K HA 0.055 4.375 4.320 0.000 0.000 0.197 127 K C -0.170 176.448 176.600 0.030 0.000 1.042 127 K CA 0.437 56.739 56.287 0.025 0.000 0.987 127 K CB 0.110 32.624 32.500 0.024 0.000 0.779 127 K HN 0.009 nan 8.250 nan 0.000 0.484 128 K N -0.074 120.353 120.400 0.044 0.000 3.177 128 K HA -0.190 4.130 4.320 0.000 0.000 0.266 128 K C 0.616 177.250 176.600 0.056 0.000 0.937 128 K CA 0.295 56.620 56.287 0.062 0.000 0.702 128 K CB -1.902 30.627 32.500 0.047 0.000 1.365 128 K HN -0.079 nan 8.250 nan 0.000 0.466 129 V N -0.180 119.773 119.914 0.064 0.000 2.343 129 V HA -0.276 3.844 4.120 0.000 0.000 0.247 129 V C 1.786 177.899 176.094 0.031 0.000 1.051 129 V CA 2.271 64.593 62.300 0.038 0.000 1.036 129 V CB -0.475 31.376 31.823 0.047 0.000 0.654 129 V HN 0.549 nan 8.190 nan 0.000 0.451 130 F N 1.906 121.852 119.950 -0.006 0.000 2.102 130 F HA -0.200 4.327 4.527 0.000 0.000 0.298 130 F C 2.632 178.411 175.800 -0.035 0.000 1.105 130 F CA 2.041 60.046 58.000 0.008 0.000 1.239 130 F CB -0.193 38.837 39.000 0.050 0.000 0.991 130 F HN 0.288 nan 8.300 nan 0.000 0.474 131 E N 0.570 120.778 120.200 0.013 0.000 2.150 131 E HA -0.199 4.151 4.350 0.000 0.000 0.193 131 E C 1.922 178.410 176.600 -0.187 0.000 0.985 131 E CA 1.179 57.528 56.400 -0.085 0.000 0.814 131 E CB -0.697 29.038 29.700 0.059 0.000 0.752 131 E HN 0.489 nan 8.360 nan 0.000 0.466 132 K N 0.629 120.944 120.400 -0.140 0.000 2.148 132 K HA 0.039 4.359 4.320 0.000 0.000 0.204 132 K C 2.372 178.856 176.600 -0.193 0.000 1.050 132 K CA 0.721 56.934 56.287 -0.123 0.000 0.942 132 K CB -0.058 32.406 32.500 -0.061 0.000 0.724 132 K HN 0.088 nan 8.250 nan 0.000 0.446 133 L N 0.752 121.778 121.223 -0.328 0.000 2.131 133 L HA -0.130 4.210 4.340 0.000 0.000 0.206 133 L C 2.714 178.998 176.870 -0.977 0.000 1.087 133 L CA 0.939 55.508 54.840 -0.450 0.000 0.767 133 L CB -0.290 41.438 42.059 -0.552 0.000 0.917 133 L HN 0.238 nan 8.230 nan 0.000 0.441 134 Q N 0.422 119.545 119.800 -1.129 0.000 2.181 134 Q HA -0.243 4.097 4.340 0.000 0.000 0.205 134 Q C 2.222 177.960 176.000 -0.436 0.000 0.980 134 Q CA 1.600 56.806 55.803 -0.995 0.000 0.862 134 Q CB -0.063 28.336 28.738 -0.565 0.000 0.905 134 Q HN 0.525 nan 8.270 nan 0.000 0.429 135 A N 0.641 123.273 122.820 -0.313 0.000 2.024 135 A HA -0.179 4.141 4.320 0.000 0.000 0.220 135 A C 1.223 178.712 177.584 -0.157 0.000 1.164 135 A CA 1.738 53.674 52.037 -0.168 0.000 0.643 135 A CB -0.130 18.791 19.000 -0.132 0.000 0.806 135 A HN 0.442 nan 8.150 nan 0.000 0.451 136 D N -1.552 118.713 120.400 -0.224 0.000 2.462 136 D HA 0.217 4.857 4.640 0.000 0.000 0.221 136 D C -0.777 175.531 176.300 0.014 0.000 1.173 136 D CA -0.187 53.673 54.000 -0.234 0.000 0.831 136 D CB 0.121 40.575 40.800 -0.577 0.000 1.001 136 D HN 0.214 nan 8.370 nan 0.000 0.499 137 F N 1.702 121.679 119.950 0.045 0.000 2.384 137 F HA 0.435 4.962 4.527 0.000 0.000 0.338 137 F C 0.721 176.555 175.800 0.057 0.000 1.103 137 F CA -0.837 57.239 58.000 0.126 0.000 1.157 137 F CB 0.994 40.063 39.000 0.115 0.000 1.167 137 F HN -0.316 nan 8.300 nan 0.000 0.529 138 K N 2.669 123.228 120.400 0.264 0.000 2.636 138 K HA 0.317 4.637 4.320 0.000 0.000 0.268 138 K C -2.046 174.605 176.600 0.086 0.000 0.958 138 K CA -0.672 55.692 56.287 0.127 0.000 0.875 138 K CB 1.309 33.857 32.500 0.081 0.000 1.382 138 K HN 0.313 nan 8.250 nan 0.000 0.405 139 I N 3.957 124.554 120.570 0.044 0.000 2.396 139 I HA 0.067 4.237 4.170 0.000 0.000 0.289 139 I C 1.092 177.223 176.117 0.024 0.000 1.056 139 I CA 0.146 61.461 61.300 0.023 0.000 1.365 139 I CB 0.457 38.458 38.000 0.001 0.000 1.407 139 I HN 0.750 nan 8.210 nan 0.000 0.509 140 S N 6.160 121.876 115.700 0.027 0.000 2.587 140 S HA 0.076 4.546 4.470 0.000 0.000 0.260 140 S C 0.992 175.598 174.600 0.011 0.000 1.353 140 S CA -0.334 57.877 58.200 0.019 0.000 0.995 140 S CB 0.955 64.168 63.200 0.021 0.000 0.912 140 S HN 0.556 nan 8.310 nan 0.000 0.568 141 E N 0.511 120.715 120.200 0.008 0.000 2.409 141 E HA -0.046 4.304 4.350 0.000 0.000 0.198 141 E C 0.715 177.318 176.600 0.004 0.000 1.024 141 E CA 0.610 57.013 56.400 0.005 0.000 0.861 141 E CB -0.122 29.580 29.700 0.004 0.000 0.788 141 E HN 0.639 nan 8.360 nan 0.000 0.521 142 E N -0.777 119.425 120.200 0.005 0.000 2.501 142 E HA 0.085 4.435 4.350 0.000 0.000 0.200 142 E C 0.221 176.822 176.600 0.001 0.000 1.016 142 E CA -0.292 56.110 56.400 0.003 0.000 0.921 142 E CB -0.237 29.465 29.700 0.003 0.000 1.034 142 E HN 0.097 nan 8.360 nan 0.000 0.468 143 C N 1.206 120.507 119.300 0.001 0.000 4.588 143 C HA -0.145 4.316 4.460 0.000 0.000 0.295 143 C C 0.302 175.290 174.990 -0.004 0.000 1.316 143 C CA -0.319 58.697 59.018 -0.003 0.000 2.041 143 C CB -2.328 25.408 27.740 -0.007 0.000 1.224 143 C HN 0.318 nan 8.230 nan 0.000 0.779 144 I N 0.664 121.237 120.570 0.006 0.000 2.412 144 I HA 0.576 4.746 4.170 0.000 0.000 0.296 144 I C 0.827 176.964 176.117 0.032 0.000 0.987 144 I CA -0.438 60.870 61.300 0.013 0.000 1.180 144 I CB 1.315 39.327 38.000 0.020 0.000 1.340 144 I HN 0.400 nan 8.210 nan 0.000 0.455 145 A N 7.206 130.046 122.820 0.033 0.000 2.404 145 A HA 0.489 4.809 4.320 0.000 0.000 0.273 145 A C 0.013 177.767 177.584 0.284 0.000 1.144 145 A CA -0.153 51.920 52.037 0.060 0.000 0.806 145 A CB 0.213 19.142 19.000 -0.118 0.000 1.080 145 A HN 0.790 nan 8.150 nan 0.000 0.509 146 Q N 0.354 120.330 119.800 0.294 0.000 2.495 146 Q HA 0.523 4.864 4.340 0.000 0.000 0.287 146 Q C -1.570 174.677 176.000 0.412 0.000 1.078 146 Q CA -0.541 55.440 55.803 0.297 0.000 0.793 146 Q CB 2.416 31.239 28.738 0.142 0.000 1.459 146 Q HN 0.797 nan 8.270 nan 0.000 0.422 147 W N 2.002 123.346 121.300 0.074 0.000 2.619 147 W HA 0.370 5.030 4.660 -0.000 0.000 0.327 147 W C -0.641 175.900 176.519 0.037 0.000 1.027 147 W CA -0.546 56.897 57.345 0.164 0.000 1.233 147 W CB 0.951 30.434 29.460 0.039 0.000 1.370 147 W HN 0.656 nan 8.180 nan 0.000 0.453 148 K N 5.913 125.990 120.400 -0.538 0.000 3.156 148 K HA -0.336 3.984 4.320 0.000 0.000 0.266 148 K C 0.290 176.767 176.600 -0.204 0.000 0.966 148 K CA 1.417 57.381 56.287 -0.539 0.000 0.719 148 K CB -1.055 30.865 32.500 -0.966 0.000 1.333 148 K HN 0.881 nan 8.250 nan 0.000 0.468 149 Q N -2.439 117.312 119.800 -0.083 0.000 2.480 149 Q HA -0.201 4.139 4.340 0.000 0.000 0.265 149 Q C -0.797 175.213 176.000 0.016 0.000 1.072 149 Q CA 1.522 57.314 55.803 -0.019 0.000 1.018 149 Q CB -1.401 27.314 28.738 -0.038 0.000 1.433 149 Q HN 0.485 nan 8.270 nan 0.000 0.513 150 T N 0.516 115.101 114.554 0.052 0.000 2.812 150 T HA 0.332 4.682 4.350 0.000 0.000 0.282 150 T C 0.018 174.744 174.700 0.044 0.000 0.990 150 T CA -0.749 61.398 62.100 0.078 0.000 0.960 150 T CB 0.967 69.937 68.868 0.171 0.000 0.948 150 T HN 0.185 nan 8.240 nan 0.000 0.438 151 N N 1.969 120.681 118.700 0.021 0.000 2.412 151 N HA 0.115 4.855 4.740 0.000 0.000 0.254 151 N C -0.645 174.818 175.510 -0.079 0.000 1.232 151 N CA 0.118 53.170 53.050 0.004 0.000 0.880 151 N CB 0.473 38.956 38.487 -0.007 0.000 1.076 151 N HN 0.415 nan 8.380 nan 0.000 0.458 152 F N 2.572 122.469 119.950 -0.088 0.000 2.389 152 F HA 0.381 4.909 4.527 0.001 0.000 0.337 152 F C 0.917 176.555 175.800 -0.270 0.000 1.112 152 F CA -0.166 57.730 58.000 -0.173 0.000 1.192 152 F CB 0.781 39.680 39.000 -0.169 0.000 1.185 152 F HN 0.365 nan 8.300 nan 0.000 0.552 153 M N 0.698 120.122 119.600 -0.293 0.000 3.147 153 M HA 0.641 5.121 4.480 0.000 0.000 0.276 153 M C -1.516 174.409 176.300 -0.625 0.000 1.211 153 M CA -0.839 54.211 55.300 -0.416 0.000 0.820 153 M CB 2.304 34.642 32.600 -0.435 0.000 1.621 153 M HN 0.474 nan 8.290 nan 0.000 0.507 154 T N -2.819 111.518 114.554 -0.362 0.000 2.838 154 T HA 0.514 4.864 4.350 0.000 0.000 0.292 154 T C 0.159 174.859 174.700 -0.001 0.000 1.113 154 T CA -0.985 61.036 62.100 -0.131 0.000 1.008 154 T CB 2.149 71.006 68.868 -0.019 0.000 1.259 154 T HN 0.802 nan 8.240 nan 0.000 0.520 155 K N -0.154 120.341 120.400 0.158 0.000 2.442 155 K HA 0.120 4.440 4.320 0.000 0.000 0.198 155 K C 1.329 177.972 176.600 0.071 0.000 1.044 155 K CA 0.826 57.202 56.287 0.148 0.000 0.948 155 K CB -0.426 32.166 32.500 0.153 0.000 0.762 155 K HN 0.460 nan 8.250 nan 0.000 0.472 156 L N -0.572 120.675 121.223 0.040 0.000 2.607 156 L HA 0.166 4.506 4.340 0.000 0.000 0.228 156 L C 0.785 177.656 176.870 0.000 0.000 1.123 156 L CA -0.307 54.545 54.840 0.021 0.000 0.890 156 L CB 0.650 42.721 42.059 0.019 0.000 1.103 156 L HN 0.210 nan 8.230 nan 0.000 0.468 157 G N -0.729 108.059 108.800 -0.020 0.000 2.368 157 G HA2 0.047 4.007 3.960 0.000 0.000 0.302 157 G HA3 0.047 4.007 3.960 0.000 0.000 0.302 157 G C -1.037 173.824 174.900 -0.065 0.000 1.329 157 G CA -0.285 44.796 45.100 -0.032 0.000 0.935 157 G HN -0.005 nan 8.290 nan 0.000 0.590 158 S N -0.413 115.256 115.700 -0.052 0.000 2.632 158 S HA 0.730 5.200 4.470 0.000 0.000 0.271 158 S C 0.434 175.008 174.600 -0.043 0.000 1.260 158 S CA -0.847 57.318 58.200 -0.058 0.000 1.010 158 S CB 1.243 64.423 63.200 -0.034 0.000 0.965 158 S HN 0.762 nan 8.310 nan 0.000 0.534 159 I N 2.845 123.394 120.570 -0.035 0.000 2.529 159 I HA 0.372 4.542 4.170 0.000 0.000 0.284 159 I C 0.938 177.031 176.117 -0.040 0.000 1.082 159 I CA 0.272 61.543 61.300 -0.047 0.000 1.406 159 I CB 0.313 38.269 38.000 -0.073 0.000 1.405 159 I HN 1.030 nan 8.210 nan 0.000 0.548 160 S N 5.313 120.983 115.700 -0.051 0.000 2.840 160 S HA 0.837 5.307 4.470 0.000 0.000 0.307 160 S C -0.517 174.052 174.600 -0.051 0.000 1.180 160 S CA -0.751 57.424 58.200 -0.041 0.000 0.846 160 S CB 2.038 65.222 63.200 -0.026 0.000 1.233 160 S HN 0.849 nan 8.310 nan 0.000 0.548 161 C N -0.715 118.562 119.300 -0.039 0.000 3.236 161 C HA 0.705 5.165 4.460 0.000 0.000 0.312 161 C C 1.246 176.222 174.990 -0.023 0.000 1.374 161 C CA -0.596 58.399 59.018 -0.038 0.000 1.455 161 C CB 0.955 28.668 27.740 -0.045 0.000 1.834 161 C HN 1.194 nan 8.230 nan 0.000 0.460 162 K N 0.574 120.963 120.400 -0.018 0.000 2.057 162 K HA -0.048 4.272 4.320 0.000 0.000 0.206 162 K C 1.473 178.070 176.600 -0.005 0.000 1.050 162 K CA 2.341 58.623 56.287 -0.009 0.000 0.935 162 K CB 0.046 32.544 32.500 -0.004 0.000 0.715 162 K HN 0.988 nan 8.250 nan 0.000 0.439 163 S N -1.589 114.108 115.700 -0.005 0.000 2.348 163 S HA 0.114 4.585 4.470 0.000 0.000 0.276 163 S C 0.618 175.217 174.600 -0.002 0.000 1.027 163 S CA -0.582 57.617 58.200 -0.001 0.000 1.386 163 S CB -0.204 62.998 63.200 0.004 0.000 1.122 163 S HN 0.123 nan 8.310 nan 0.000 0.573 164 L N 4.227 125.447 121.223 -0.006 0.000 3.240 164 L HA 0.130 4.470 4.340 0.000 0.000 0.241 164 L C 0.593 177.460 176.870 -0.005 0.000 1.473 164 L CA 0.123 54.959 54.840 -0.007 0.000 1.114 164 L CB -0.905 41.145 42.059 -0.016 0.000 1.479 164 L HN 0.414 nan 8.230 nan 0.000 0.451 165 K N -0.398 120.001 120.400 -0.001 0.000 2.448 165 K HA 0.256 4.576 4.320 0.000 0.000 0.278 165 K C 1.075 177.678 176.600 0.005 0.000 1.009 165 K CA 0.322 56.610 56.287 0.002 0.000 0.995 165 K CB 0.470 32.972 32.500 0.003 0.000 0.917 165 K HN 0.307 nan 8.250 nan 0.000 0.481 166 G N 1.587 110.391 108.800 0.008 0.000 2.184 166 G HA2 -0.261 3.699 3.960 0.000 0.000 0.264 166 G HA3 -0.261 3.699 3.960 0.000 0.000 0.264 166 G C 0.447 175.354 174.900 0.013 0.000 0.975 166 G CA 0.007 45.113 45.100 0.011 0.000 0.642 166 G HN 1.057 nan 8.290 nan 0.000 0.536 167 G N -0.672 108.134 108.800 0.010 0.000 2.557 167 G HA2 0.527 4.487 3.960 0.000 0.000 0.292 167 G HA3 0.527 4.487 3.960 0.000 0.000 0.292 167 G C 0.075 174.988 174.900 0.022 0.000 1.237 167 G CA -0.292 44.813 45.100 0.010 0.000 0.978 167 G HN 0.292 nan 8.290 nan 0.000 0.498 168 N N -1.184 117.532 118.700 0.027 0.000 2.458 168 N HA 0.353 5.093 4.740 0.000 0.000 0.271 168 N C -0.536 175.000 175.510 0.042 0.000 1.210 168 N CA -0.307 52.778 53.050 0.058 0.000 0.978 168 N CB 1.690 40.217 38.487 0.067 0.000 1.206 168 N HN 0.230 nan 8.380 nan 0.000 0.536 169 I N 0.899 121.523 120.570 0.091 0.000 2.328 169 I HA 0.174 4.344 4.170 0.000 0.000 0.287 169 I C 0.075 176.288 176.117 0.161 0.000 1.012 169 I CA -0.251 61.063 61.300 0.024 0.000 1.195 169 I CB 0.855 38.752 38.000 -0.172 0.000 1.350 169 I HN 0.480 nan 8.210 nan 0.000 0.464 170 S N 5.715 121.477 115.700 0.103 0.000 2.667 170 S HA 0.585 5.055 4.470 0.000 0.000 0.292 170 S C -0.114 174.539 174.600 0.088 0.000 1.126 170 S CA -0.781 57.514 58.200 0.157 0.000 0.881 170 S CB 2.296 65.542 63.200 0.077 0.000 1.132 170 S HN 0.348 nan 8.310 nan 0.000 0.492 171 L N 0.610 121.869 121.223 0.059 0.000 2.664 171 L HA 0.435 4.775 4.340 0.000 0.000 0.233 171 L C 0.398 177.241 176.870 -0.044 0.000 1.113 171 L CA 0.768 55.577 54.840 -0.052 0.000 0.896 171 L CB -1.483 40.467 42.059 -0.181 0.000 1.163 171 L HN 0.806 nan 8.230 nan 0.000 0.497 172 E N 0.000 120.187 120.200 -0.022 0.000 2.725 172 E HA 0.000 4.350 4.350 0.000 0.000 0.291 172 E CA 0.000 56.383 56.400 -0.028 0.000 0.976 172 E CB 0.000 29.668 29.700 -0.054 0.000 0.812 172 E HN 0.000 nan 8.360 nan 0.000 0.440