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 1kz6_1_E DATA FIRST_RESID 7 DATA SEQUENCE GPNPSDLKGP ELRILIVHAR WNLQAIEPLV KGAVETMIEK HDVKLENIDI DATA SEQUENCE ESVPGSYELP QGIRASIARN TYDAVIGIGV LIKGSTMHFE YISEAVVHGL DATA SEQUENCE MRVGLDSGVP VIFGLLTVLN EEQALYRAGL NGGHNHGNDW GSAAVEMGLK DATA SEQUENCE AL 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 7 G C 0.000 174.877 174.900 -0.038 0.000 0.946 7 G CA 0.000 45.069 45.100 -0.052 0.000 0.502 8 P HA 0.585 nan 4.420 nan 0.000 0.329 8 P C -1.065 176.227 177.300 -0.015 0.000 1.319 8 P CA -0.257 62.831 63.100 -0.020 0.000 0.742 8 P CB 0.727 32.415 31.700 -0.020 0.000 1.564 9 N N -0.694 118.008 118.700 0.003 0.000 3.153 9 N HA 0.195 4.935 4.740 0.000 0.000 0.208 9 N C -2.297 173.228 175.510 0.025 0.000 1.462 9 N CA -0.669 52.386 53.050 0.008 0.000 0.754 9 N CB 0.365 38.857 38.487 0.008 0.000 1.558 9 N HN 0.318 nan 8.380 nan 0.000 0.605 10 P HA 0.493 nan 4.420 nan 0.000 0.333 10 P C -0.490 176.853 177.300 0.072 0.000 1.343 10 P CA -0.227 62.912 63.100 0.064 0.000 0.761 10 P CB 0.398 32.152 31.700 0.090 0.000 1.701 11 S N -1.900 113.877 115.700 0.128 0.000 2.776 11 S HA 0.396 4.866 4.470 0.000 0.000 0.292 11 S C -0.293 174.407 174.600 0.166 0.000 1.187 11 S CA -0.320 57.956 58.200 0.126 0.000 0.834 11 S CB 1.127 64.389 63.200 0.103 0.000 1.199 11 S HN 0.556 nan 8.310 nan 0.000 0.514 12 D N -0.271 120.196 120.400 0.112 0.000 2.433 12 D HA 0.219 4.859 4.640 0.000 0.000 0.211 12 D C 0.405 176.770 176.300 0.108 0.000 1.114 12 D CA -0.377 53.661 54.000 0.063 0.000 0.837 12 D CB -0.601 40.214 40.800 0.025 0.000 0.984 12 D HN 0.487 nan 8.370 nan 0.000 0.505 13 L N 0.919 122.246 121.223 0.173 0.000 2.593 13 L HA -0.020 4.320 4.340 0.000 0.000 0.287 13 L C 0.634 177.641 176.870 0.229 0.000 1.243 13 L CA 0.582 55.519 54.840 0.161 0.000 0.890 13 L CB 0.252 42.376 42.059 0.107 0.000 1.134 13 L HN -0.156 nan 8.230 nan 0.000 0.502 14 K N 2.697 123.172 120.400 0.126 0.000 2.323 14 K HA 0.462 4.782 4.320 0.000 0.000 0.259 14 K C 0.167 176.816 176.600 0.081 0.000 0.947 14 K CA -0.378 55.976 56.287 0.111 0.000 0.819 14 K CB 1.987 34.525 32.500 0.064 0.000 1.109 14 K HN 0.722 nan 8.250 nan 0.000 0.429 15 G N 3.741 112.593 108.800 0.086 0.000 4.943 15 G HA2 0.177 4.138 3.960 0.000 0.000 0.315 15 G HA3 0.177 4.138 3.960 0.000 0.000 0.315 15 G C -1.402 173.530 174.900 0.053 0.000 1.437 15 G CA -0.987 44.147 45.100 0.056 0.000 1.027 15 G HN 0.257 nan 8.290 nan 0.000 0.567 16 P HA -0.099 nan 4.420 nan 0.000 0.222 16 P C 0.751 178.071 177.300 0.034 0.000 1.147 16 P CA 1.082 64.206 63.100 0.039 0.000 0.790 16 P CB 0.664 32.383 31.700 0.032 0.000 0.780 17 E N -0.940 119.278 120.200 0.031 0.000 2.481 17 E HA 0.174 4.524 4.350 0.000 0.000 0.198 17 E C 0.563 177.180 176.600 0.029 0.000 1.027 17 E CA -0.360 56.056 56.400 0.025 0.000 0.900 17 E CB 0.088 29.799 29.700 0.018 0.000 0.993 17 E HN 0.293 nan 8.360 nan 0.000 0.482 18 L N 1.641 122.886 121.223 0.038 0.000 2.426 18 L HA 0.207 4.547 4.340 0.000 0.000 0.271 18 L C 0.396 177.304 176.870 0.063 0.000 1.169 18 L CA 0.229 55.096 54.840 0.046 0.000 0.836 18 L CB 0.504 42.589 42.059 0.044 0.000 1.112 18 L HN -0.104 nan 8.230 nan 0.000 0.465 19 R N 3.986 124.537 120.500 0.085 0.000 2.337 19 R HA 0.534 4.874 4.340 0.000 0.000 0.319 19 R C -1.063 175.373 176.300 0.226 0.000 0.954 19 R CA -0.679 55.504 56.100 0.139 0.000 0.840 19 R CB 1.493 31.848 30.300 0.092 0.000 1.164 19 R HN 0.384 nan 8.270 nan 0.000 0.472 20 I N 4.382 125.061 120.570 0.182 0.000 2.441 20 I HA 0.312 4.482 4.170 0.000 0.000 0.295 20 I C -0.312 175.800 176.117 -0.008 0.000 0.994 20 I CA -1.086 60.275 61.300 0.101 0.000 1.144 20 I CB 1.497 39.528 38.000 0.051 0.000 1.314 20 I HN 0.418 nan 8.210 nan 0.000 0.445 21 L N 7.672 128.743 121.223 -0.254 0.000 2.317 21 L HA 0.625 4.965 4.340 0.000 0.000 0.281 21 L C -0.829 175.897 176.870 -0.240 0.000 1.024 21 L CA -0.043 54.496 54.840 -0.502 0.000 0.810 21 L CB 1.238 42.573 42.059 -1.207 0.000 1.240 21 L HN 0.404 nan 8.230 nan 0.000 0.427 22 I N 5.786 126.266 120.570 -0.150 0.000 2.439 22 I HA 0.397 4.567 4.170 0.000 0.000 0.285 22 I C -1.091 174.998 176.117 -0.046 0.000 1.021 22 I CA -0.744 60.524 61.300 -0.053 0.000 1.091 22 I CB 1.911 39.933 38.000 0.037 0.000 1.242 22 I HN 0.269 nan 8.210 nan 0.000 0.439 23 V N 5.998 125.873 119.914 -0.064 0.000 2.409 23 V HA 0.415 4.535 4.120 0.000 0.000 0.291 23 V C -0.619 175.456 176.094 -0.031 0.000 1.020 23 V CA -0.605 61.640 62.300 -0.093 0.000 0.848 23 V CB 1.353 33.108 31.823 -0.113 0.000 0.990 23 V HN 0.825 nan 8.190 nan 0.000 0.430 24 H N 2.652 121.708 119.070 -0.024 0.000 2.747 24 H HA 0.912 5.468 4.556 0.000 0.000 0.371 24 H C -0.196 175.144 175.328 0.020 0.000 1.161 24 H CA -0.346 55.697 56.048 -0.007 0.000 1.167 24 H CB 1.577 31.349 29.762 0.016 0.000 1.732 24 H HN 0.743 nan 8.280 nan 0.000 0.544 25 A N 1.631 124.563 122.820 0.187 0.000 2.259 25 A HA 0.394 4.714 4.320 0.000 0.000 0.278 25 A C 0.785 178.559 177.584 0.317 0.000 1.107 25 A CA -0.782 51.361 52.037 0.178 0.000 0.828 25 A CB 0.443 19.544 19.000 0.168 0.000 1.111 25 A HN 0.895 nan 8.150 nan 0.000 0.498 26 R N -1.196 119.464 120.500 0.267 0.000 2.397 26 R HA 0.045 4.385 4.340 0.000 0.000 0.241 26 R C -0.926 175.497 176.300 0.204 0.000 0.914 26 R CA -0.237 56.004 56.100 0.236 0.000 1.071 26 R CB 0.281 30.671 30.300 0.151 0.000 1.116 26 R HN 0.734 nan 8.270 nan 0.000 0.524 27 W N 2.048 123.399 121.300 0.085 0.000 2.253 27 W HA 0.044 4.704 4.660 0.000 0.000 0.322 27 W C 0.246 176.802 176.519 0.062 0.000 1.342 27 W CA 0.903 58.290 57.345 0.071 0.000 1.218 27 W CB 0.367 29.875 29.460 0.080 0.000 1.205 27 W HN 0.166 nan 8.180 nan 0.000 0.551 28 N N 2.708 121.511 118.700 0.170 0.000 2.771 28 N HA -0.235 4.505 4.740 0.000 0.000 0.249 28 N C 0.541 176.096 175.510 0.075 0.000 1.069 28 N CA 0.478 53.608 53.050 0.134 0.000 0.688 28 N CB -1.344 37.276 38.487 0.221 0.000 0.928 28 N HN 0.493 nan 8.380 nan 0.000 0.551 29 L N -0.316 120.922 121.223 0.025 0.000 2.187 29 L HA -0.251 4.089 4.340 0.000 0.000 0.213 29 L C 2.478 179.346 176.870 -0.004 0.000 1.100 29 L CA 1.556 56.400 54.840 0.006 0.000 0.765 29 L CB -0.243 41.810 42.059 -0.010 0.000 0.904 29 L HN 0.564 nan 8.230 nan 0.000 0.437 30 Q N -0.116 119.685 119.800 0.001 0.000 2.181 30 Q HA -0.234 4.106 4.340 0.000 0.000 0.205 30 Q C 2.107 178.108 176.000 0.003 0.000 0.980 30 Q CA 1.829 57.631 55.803 -0.001 0.000 0.862 30 Q CB 0.074 28.814 28.738 0.004 0.000 0.905 30 Q HN 0.580 nan 8.270 nan 0.000 0.429 31 A N -0.084 122.749 122.820 0.020 0.000 1.942 31 A HA 0.029 4.349 4.320 0.000 0.000 0.209 31 A C 1.827 179.417 177.584 0.011 0.000 1.214 31 A CA 0.103 52.152 52.037 0.020 0.000 0.686 31 A CB -0.106 18.923 19.000 0.047 0.000 0.871 31 A HN 0.319 nan 8.150 nan 0.000 0.460 32 I N 1.030 121.612 120.570 0.019 0.000 2.091 32 I HA -0.281 3.889 4.170 0.000 0.000 0.239 32 I C 2.321 178.392 176.117 -0.076 0.000 1.061 32 I CA 1.829 63.121 61.300 -0.013 0.000 1.317 32 I CB -1.706 36.276 38.000 -0.030 0.000 1.031 32 I HN 0.469 nan 8.210 nan 0.000 0.401 33 E N 0.543 120.690 120.200 -0.088 0.000 2.048 33 E HA -0.240 4.110 4.350 0.000 0.000 0.202 33 E C -0.214 176.344 176.600 -0.071 0.000 1.021 33 E CA 1.837 58.180 56.400 -0.094 0.000 0.825 33 E CB -1.359 28.303 29.700 -0.064 0.000 0.756 33 E HN 0.419 nan 8.360 nan 0.000 0.454 34 P HA -0.178 nan 4.420 nan 0.000 0.216 34 P C 1.413 178.666 177.300 -0.079 0.000 1.153 34 P CA 1.200 64.261 63.100 -0.065 0.000 0.858 34 P CB -0.043 31.618 31.700 -0.065 0.000 0.789 35 L N -1.349 119.835 121.223 -0.065 0.000 1.994 35 L HA -0.157 4.183 4.340 0.000 0.000 0.208 35 L C 2.395 179.263 176.870 -0.005 0.000 1.071 35 L CA 1.437 56.246 54.840 -0.052 0.000 0.745 35 L CB -1.227 40.874 42.059 0.070 0.000 0.892 35 L HN -0.132 nan 8.230 nan 0.000 0.431 36 V N -0.152 119.755 119.914 -0.012 0.000 2.343 36 V HA -0.290 3.830 4.120 0.000 0.000 0.247 36 V C 2.514 178.603 176.094 -0.008 0.000 1.051 36 V CA 1.722 64.018 62.300 -0.007 0.000 1.036 36 V CB -0.552 31.215 31.823 -0.094 0.000 0.654 36 V HN 0.403 nan 8.190 nan 0.000 0.451 37 K N 0.161 120.542 120.400 -0.032 0.000 2.032 37 K HA -0.146 4.174 4.320 0.000 0.000 0.209 37 K C 2.291 178.875 176.600 -0.026 0.000 1.048 37 K CA 1.591 57.862 56.287 -0.026 0.000 0.927 37 K CB -0.772 31.706 32.500 -0.036 0.000 0.712 37 K HN 0.557 nan 8.250 nan 0.000 0.441 38 G N 1.212 109.980 108.800 -0.053 0.000 2.446 38 G HA2 -0.311 3.649 3.960 0.000 0.000 0.217 38 G HA3 -0.311 3.649 3.960 0.000 0.000 0.217 38 G C 1.628 176.506 174.900 -0.037 0.000 1.168 38 G CA 1.212 46.268 45.100 -0.073 0.000 0.771 38 G HN 0.385 nan 8.290 nan 0.000 0.551 39 A N 0.045 122.861 122.820 -0.007 0.000 1.865 39 A HA -0.002 4.319 4.320 0.000 0.000 0.217 39 A C 2.655 180.273 177.584 0.057 0.000 1.191 39 A CA 2.218 54.287 52.037 0.054 0.000 0.623 39 A CB -0.890 18.185 19.000 0.125 0.000 0.826 39 A HN 0.305 nan 8.150 nan 0.000 0.444 40 V N 0.019 119.959 119.914 0.044 0.000 2.261 40 V HA -0.298 3.822 4.120 0.000 0.000 0.246 40 V C 2.453 178.571 176.094 0.040 0.000 1.047 40 V CA 2.409 64.735 62.300 0.044 0.000 1.015 40 V CB -1.003 30.840 31.823 0.034 0.000 0.642 40 V HN 0.651 nan 8.190 nan 0.000 0.446 41 E N -0.207 120.006 120.200 0.022 0.000 2.097 41 E HA -0.222 4.128 4.350 0.000 0.000 0.196 41 E C 2.277 178.891 176.600 0.024 0.000 1.000 41 E CA 1.910 58.319 56.400 0.014 0.000 0.804 41 E CB -0.286 29.412 29.700 -0.004 0.000 0.740 41 E HN 0.600 nan 8.360 nan 0.000 0.454 42 T N 0.831 115.407 114.554 0.037 0.000 2.777 42 T HA -0.113 4.237 4.350 0.000 0.000 0.266 42 T C 1.864 176.657 174.700 0.154 0.000 1.040 42 T CA 1.022 63.162 62.100 0.067 0.000 1.141 42 T CB -0.075 68.840 68.868 0.079 0.000 0.868 42 T HN 0.140 nan 8.240 nan 0.000 0.444 43 M N 0.114 119.814 119.600 0.166 0.000 2.175 43 M HA 0.022 4.502 4.480 0.000 0.000 0.264 43 M C 2.079 178.466 176.300 0.146 0.000 1.063 43 M CA 1.475 56.901 55.300 0.209 0.000 1.119 43 M CB -0.484 32.188 32.600 0.119 0.000 1.377 43 M HN 0.238 nan 8.290 nan 0.000 0.415 44 I N 0.098 120.717 120.570 0.081 0.000 2.130 44 I HA -0.238 3.932 4.170 0.000 0.000 0.234 44 I C 2.191 178.322 176.117 0.022 0.000 1.067 44 I CA 1.425 62.755 61.300 0.050 0.000 1.339 44 I CB -0.473 37.548 38.000 0.034 0.000 1.073 44 I HN 0.258 nan 8.210 nan 0.000 0.405 45 E N 0.581 120.782 120.200 0.002 0.000 2.160 45 E HA -0.272 4.078 4.350 0.000 0.000 0.195 45 E C 1.959 178.516 176.600 -0.071 0.000 0.991 45 E CA 1.242 57.626 56.400 -0.026 0.000 0.810 45 E CB -0.030 29.655 29.700 -0.026 0.000 0.742 45 E HN 0.350 nan 8.360 nan 0.000 0.466 46 K N -0.661 119.663 120.400 -0.126 0.000 2.367 46 K HA 0.035 4.355 4.320 0.000 0.000 0.195 46 K C 1.012 177.290 176.600 -0.537 0.000 1.060 46 K CA 0.244 56.340 56.287 -0.318 0.000 1.022 46 K CB 0.605 32.872 32.500 -0.389 0.000 0.894 46 K HN 0.123 nan 8.250 nan 0.000 0.540 47 H N -0.063 119.015 119.070 0.013 0.000 3.058 47 H HA 0.124 4.680 4.556 0.000 0.000 0.266 47 H C -0.667 174.671 175.328 0.017 0.000 1.135 47 H CA 0.061 56.119 56.048 0.016 0.000 1.174 47 H CB 0.928 30.703 29.762 0.022 0.000 1.581 47 H HN 0.177 nan 8.280 nan 0.000 0.553 48 D N 0.697 121.141 120.400 0.073 0.000 2.800 48 D HA -0.135 4.505 4.640 0.000 0.000 0.232 48 D C -0.033 176.307 176.300 0.067 0.000 1.137 48 D CA 0.348 54.381 54.000 0.055 0.000 0.718 48 D CB -1.827 38.999 40.800 0.042 0.000 1.084 48 D HN 0.106 nan 8.370 nan 0.000 0.432 49 V N 0.320 120.284 119.914 0.084 0.000 2.583 49 V HA 0.097 4.217 4.120 0.000 0.000 0.287 49 V C 1.116 177.243 176.094 0.055 0.000 1.051 49 V CA -0.282 62.062 62.300 0.072 0.000 1.010 49 V CB 1.457 33.329 31.823 0.082 0.000 0.988 49 V HN -0.023 nan 8.190 nan 0.000 0.478 50 K N 3.951 124.380 120.400 0.048 0.000 2.276 50 K HA 0.275 4.595 4.320 0.000 0.000 0.283 50 K C 1.042 177.668 176.600 0.043 0.000 1.044 50 K CA -0.394 55.917 56.287 0.040 0.000 0.944 50 K CB 1.100 33.621 32.500 0.035 0.000 1.012 50 K HN 0.550 nan 8.250 nan 0.000 0.472 51 L N 2.543 123.788 121.223 0.038 0.000 2.051 51 L HA -0.299 4.041 4.340 0.000 0.000 0.214 51 L C 1.344 178.239 176.870 0.042 0.000 1.076 51 L CA 1.820 56.683 54.840 0.038 0.000 0.758 51 L CB -0.045 42.032 42.059 0.030 0.000 0.890 51 L HN 0.685 nan 8.230 nan 0.000 0.433 52 E N -0.509 119.714 120.200 0.039 0.000 2.268 52 E HA -0.142 4.208 4.350 0.000 0.000 0.195 52 E C 1.337 177.968 176.600 0.052 0.000 0.995 52 E CA 0.644 57.069 56.400 0.040 0.000 0.836 52 E CB -0.235 29.484 29.700 0.031 0.000 0.763 52 E HN 0.413 nan 8.360 nan 0.000 0.491 53 N N 0.232 118.966 118.700 0.057 0.000 2.322 53 N HA 0.116 4.856 4.740 0.000 0.000 0.194 53 N C -0.503 175.068 175.510 0.102 0.000 1.126 53 N CA 0.239 53.333 53.050 0.074 0.000 0.845 53 N CB 0.470 38.995 38.487 0.063 0.000 0.976 53 N HN 0.206 nan 8.380 nan 0.000 0.475 54 I N 0.956 121.578 120.570 0.087 0.000 2.354 54 I HA 0.169 4.339 4.170 0.000 0.000 0.286 54 I C -0.633 175.533 176.117 0.083 0.000 1.007 54 I CA -0.720 60.630 61.300 0.083 0.000 1.167 54 I CB 1.239 39.276 38.000 0.062 0.000 1.320 54 I HN -0.328 nan 8.210 nan 0.000 0.458 55 D N 7.641 128.096 120.400 0.091 0.000 2.232 55 D HA 0.510 5.150 4.640 0.000 0.000 0.242 55 D C -0.244 176.064 176.300 0.012 0.000 1.093 55 D CA 0.012 54.058 54.000 0.076 0.000 0.845 55 D CB 2.035 42.925 40.800 0.149 0.000 1.124 55 D HN 0.291 nan 8.370 nan 0.000 0.467 56 I N 2.165 122.755 120.570 0.033 0.000 2.389 56 I HA 0.269 4.439 4.170 0.000 0.000 0.288 56 I C 0.389 176.516 176.117 0.016 0.000 0.999 56 I CA -0.509 60.817 61.300 0.043 0.000 1.129 56 I CB 1.407 39.464 38.000 0.094 0.000 1.288 56 I HN 0.093 nan 8.210 nan 0.000 0.444 57 E N 3.706 123.878 120.200 -0.046 0.000 2.378 57 E HA 0.683 5.033 4.350 0.000 0.000 0.265 57 E C -1.037 175.392 176.600 -0.285 0.000 0.932 57 E CA -0.745 55.591 56.400 -0.106 0.000 0.795 57 E CB 2.573 32.222 29.700 -0.084 0.000 1.296 57 E HN 0.644 nan 8.360 nan 0.000 0.438 58 S N -0.522 115.003 115.700 -0.292 0.000 2.618 58 S HA 0.789 5.259 4.470 0.000 0.000 0.277 58 S C -0.867 173.619 174.600 -0.191 0.000 1.138 58 S CA -0.747 57.186 58.200 -0.446 0.000 0.844 58 S CB 1.435 64.298 63.200 -0.562 0.000 1.127 58 S HN 0.451 nan 8.310 nan 0.000 0.474 59 V N -2.174 117.659 119.914 -0.135 0.000 3.078 59 V HA 0.668 4.788 4.120 0.000 0.000 0.311 59 V C -2.590 173.524 176.094 0.034 0.000 1.138 59 V CA -2.317 59.965 62.300 -0.030 0.000 1.007 59 V CB 0.813 32.627 31.823 -0.015 0.000 1.045 59 V HN 0.629 nan 8.190 nan 0.000 0.432 60 P HA 0.069 nan 4.420 nan 0.000 0.210 60 P C 0.659 178.090 177.300 0.219 0.000 1.185 60 P CA 2.257 65.441 63.100 0.139 0.000 0.924 60 P CB -0.052 31.727 31.700 0.131 0.000 0.786 61 G N -2.821 106.091 108.800 0.187 0.000 2.788 61 G HA2 0.336 4.296 3.960 0.000 0.000 0.293 61 G HA3 0.336 4.296 3.960 0.000 0.000 0.293 61 G C 0.684 175.646 174.900 0.104 0.000 1.305 61 G CA -0.181 45.023 45.100 0.172 0.000 1.005 61 G HN -0.106 nan 8.290 nan 0.000 0.496 62 S N -1.127 114.604 115.700 0.053 0.000 2.419 62 S HA -0.173 4.297 4.470 0.000 0.000 0.235 62 S C 1.744 176.359 174.600 0.024 0.000 1.019 62 S CA 1.242 59.451 58.200 0.014 0.000 0.982 62 S CB -0.412 62.769 63.200 -0.033 0.000 0.789 62 S HN 0.517 nan 8.310 nan 0.000 0.490 63 Y N 2.093 122.369 120.300 -0.039 0.000 2.333 63 Y HA -0.123 4.427 4.550 0.000 0.000 0.290 63 Y C 1.764 177.657 175.900 -0.011 0.000 1.144 63 Y CA 1.331 59.414 58.100 -0.028 0.000 1.228 63 Y CB 0.003 38.453 38.460 -0.017 0.000 0.985 63 Y HN 0.177 nan 8.280 nan 0.000 0.542 64 E N -0.679 119.583 120.200 0.103 0.000 2.478 64 E HA -0.033 4.317 4.350 0.000 0.000 0.194 64 E C 1.727 178.309 176.600 -0.029 0.000 1.045 64 E CA 0.071 56.500 56.400 0.048 0.000 0.868 64 E CB -0.188 29.564 29.700 0.086 0.000 0.885 64 E HN 0.281 nan 8.360 nan 0.000 0.505 65 L N 1.068 122.259 121.223 -0.053 0.000 1.990 65 L HA -0.142 4.198 4.340 0.000 0.000 0.213 65 L C -0.794 176.026 176.870 -0.083 0.000 1.072 65 L CA 2.047 56.845 54.840 -0.071 0.000 0.755 65 L CB -1.476 40.534 42.059 -0.082 0.000 0.889 65 L HN 0.131 nan 8.230 nan 0.000 0.432 66 P HA -0.177 nan 4.420 nan 0.000 0.215 66 P C 1.646 178.902 177.300 -0.073 0.000 1.153 66 P CA 1.339 64.381 63.100 -0.098 0.000 0.853 66 P CB -0.033 31.584 31.700 -0.137 0.000 0.788 67 Q N -1.063 118.694 119.800 -0.071 0.000 2.083 67 Q HA -0.048 4.292 4.340 0.000 0.000 0.198 67 Q C 2.417 178.403 176.000 -0.024 0.000 0.969 67 Q CA 1.603 57.385 55.803 -0.036 0.000 0.838 67 Q CB -1.045 27.684 28.738 -0.015 0.000 0.900 67 Q HN 0.271 nan 8.270 nan 0.000 0.436 68 G N 1.453 110.235 108.800 -0.030 0.000 2.440 68 G HA2 -0.229 3.731 3.960 0.000 0.000 0.218 68 G HA3 -0.229 3.731 3.960 0.000 0.000 0.218 68 G C 1.470 176.349 174.900 -0.036 0.000 1.154 68 G CA 0.596 45.678 45.100 -0.030 0.000 0.767 68 G HN 0.204 nan 8.290 nan 0.000 0.552 69 I N -0.040 120.501 120.570 -0.048 0.000 2.202 69 I HA -0.121 4.049 4.170 0.000 0.000 0.242 69 I C 2.841 178.947 176.117 -0.018 0.000 1.091 69 I CA 1.094 62.364 61.300 -0.050 0.000 1.368 69 I CB -0.270 37.693 38.000 -0.061 0.000 1.058 69 I HN 0.116 nan 8.210 nan 0.000 0.410 70 R N 1.335 121.826 120.500 -0.015 0.000 2.091 70 R HA -0.205 4.135 4.340 0.000 0.000 0.238 70 R C 2.319 178.628 176.300 0.015 0.000 1.136 70 R CA 1.746 57.846 56.100 -0.000 0.000 0.959 70 R CB -0.233 30.062 30.300 -0.008 0.000 0.856 70 R HN 0.368 nan 8.270 nan 0.000 0.437 71 A N -0.016 122.811 122.820 0.012 0.000 1.898 71 A HA -0.103 4.217 4.320 0.000 0.000 0.216 71 A C 2.215 179.825 177.584 0.043 0.000 1.181 71 A CA 1.799 53.849 52.037 0.022 0.000 0.620 71 A CB -0.440 18.569 19.000 0.015 0.000 0.819 71 A HN 0.416 nan 8.150 nan 0.000 0.442 72 S N -0.031 115.700 115.700 0.051 0.000 2.368 72 S HA -0.097 4.373 4.470 0.000 0.000 0.224 72 S C 1.755 176.477 174.600 0.204 0.000 1.029 72 S CA 1.317 59.585 58.200 0.113 0.000 0.988 72 S CB -0.553 62.690 63.200 0.073 0.000 0.838 72 S HN 0.756 nan 8.310 nan 0.000 0.462 73 I N -0.726 119.942 120.570 0.164 0.000 3.444 73 I HA 0.208 4.378 4.170 0.000 0.000 0.287 73 I C 1.775 177.952 176.117 0.100 0.000 1.302 73 I CA 0.585 62.006 61.300 0.202 0.000 1.368 73 I CB -0.278 37.815 38.000 0.155 0.000 1.048 73 I HN 0.153 nan 8.210 nan 0.000 0.487 74 A N 1.470 124.332 122.820 0.069 0.000 2.095 74 A HA 0.169 4.489 4.320 0.000 0.000 0.212 74 A C 2.348 179.946 177.584 0.024 0.000 1.162 74 A CA 0.242 52.300 52.037 0.035 0.000 0.753 74 A CB -0.138 18.878 19.000 0.027 0.000 0.840 74 A HN 0.386 nan 8.150 nan 0.000 0.468 75 R N -0.277 120.245 120.500 0.037 0.000 2.075 75 R HA 0.164 4.504 4.340 0.000 0.000 0.220 75 R C 0.051 176.338 176.300 -0.021 0.000 1.118 75 R CA 0.781 56.891 56.100 0.017 0.000 0.986 75 R CB 0.049 30.370 30.300 0.034 0.000 0.884 75 R HN 0.404 nan 8.270 nan 0.000 0.439 76 N N -0.528 118.147 118.700 -0.042 0.000 2.531 76 N HA 0.269 5.009 4.740 0.000 0.000 0.290 76 N C -1.000 174.306 175.510 -0.340 0.000 1.257 76 N CA -0.344 52.571 53.050 -0.224 0.000 0.863 76 N CB 1.856 40.129 38.487 -0.356 0.000 1.320 76 N HN -0.178 nan 8.380 nan 0.000 0.538 77 T N 1.212 115.476 114.554 -0.483 0.000 2.770 77 T HA 0.520 4.870 4.350 0.000 0.000 0.283 77 T C -1.008 173.378 174.700 -0.524 0.000 0.988 77 T CA -0.230 61.658 62.100 -0.353 0.000 0.957 77 T CB 0.064 68.822 68.868 -0.183 0.000 0.930 77 T HN 0.229 nan 8.240 nan 0.000 0.443 78 Y N 0.552 120.852 120.300 0.001 0.000 2.536 78 Y HA 0.377 4.928 4.550 0.000 0.000 0.347 78 Y C 1.116 177.016 175.900 0.000 0.000 1.000 78 Y CA -1.280 56.821 58.100 0.002 0.000 1.051 78 Y CB 1.452 39.914 38.460 0.002 0.000 1.259 78 Y HN 0.561 nan 8.280 nan 0.000 0.468 79 D N 0.823 121.325 120.400 0.170 0.000 2.327 79 D HA 0.315 4.955 4.640 0.000 0.000 0.205 79 D C 0.023 176.368 176.300 0.076 0.000 0.989 79 D CA 0.731 54.785 54.000 0.090 0.000 0.873 79 D CB 0.689 41.526 40.800 0.062 0.000 0.955 79 D HN 0.479 nan 8.370 nan 0.000 0.515 80 A N 0.190 123.064 122.820 0.090 0.000 2.605 80 A HA 0.534 4.854 4.320 0.000 0.000 0.294 80 A C -1.441 176.144 177.584 0.001 0.000 1.062 80 A CA -0.563 51.497 52.037 0.038 0.000 0.682 80 A CB 1.575 20.587 19.000 0.020 0.000 1.278 80 A HN -0.097 nan 8.150 nan 0.000 0.410 81 V N 1.354 121.248 119.914 -0.034 0.000 2.789 81 V HA 0.591 4.711 4.120 0.000 0.000 0.311 81 V C -0.751 175.297 176.094 -0.076 0.000 1.073 81 V CA -0.329 61.915 62.300 -0.093 0.000 0.921 81 V CB 1.922 33.680 31.823 -0.109 0.000 1.009 81 V HN 0.728 nan 8.190 nan 0.000 0.426 82 I N 2.811 123.329 120.570 -0.086 0.000 2.410 82 I HA 0.564 4.734 4.170 0.000 0.000 0.286 82 I C 0.615 176.658 176.117 -0.124 0.000 1.009 82 I CA -0.393 60.852 61.300 -0.092 0.000 1.111 82 I CB 1.887 39.875 38.000 -0.019 0.000 1.262 82 I HN 0.757 nan 8.210 nan 0.000 0.443 83 G N 7.601 116.289 108.800 -0.187 0.000 2.329 83 G HA2 0.683 4.643 3.960 0.000 0.000 0.309 83 G HA3 0.683 4.643 3.960 0.000 0.000 0.309 83 G C -0.588 174.135 174.900 -0.296 0.000 1.110 83 G CA -0.288 44.697 45.100 -0.193 0.000 0.923 83 G HN 0.490 nan 8.290 nan 0.000 0.430 84 I N 1.821 122.294 120.570 -0.162 0.000 2.474 84 I HA 0.743 4.913 4.170 0.000 0.000 0.294 84 I C 0.518 176.605 176.117 -0.051 0.000 1.005 84 I CA -0.570 60.645 61.300 -0.142 0.000 1.113 84 I CB 2.431 40.462 38.000 0.052 0.000 1.289 84 I HN 0.647 nan 8.210 nan 0.000 0.436 85 G N 4.219 112.969 108.800 -0.084 0.000 2.601 85 G HA2 0.592 4.552 3.960 0.000 0.000 0.291 85 G HA3 0.592 4.552 3.960 0.000 0.000 0.291 85 G C -2.056 172.849 174.900 0.008 0.000 1.456 85 G CA -0.403 44.693 45.100 -0.007 0.000 0.804 85 G HN 0.305 nan 8.290 nan 0.000 0.499 86 V N 0.787 120.745 119.914 0.073 0.000 2.531 86 V HA 0.594 4.714 4.120 0.000 0.000 0.301 86 V C -0.409 175.746 176.094 0.102 0.000 1.034 86 V CA -0.554 61.804 62.300 0.096 0.000 0.865 86 V CB 1.497 33.401 31.823 0.135 0.000 0.995 86 V HN 0.629 nan 8.190 nan 0.000 0.424 87 L N 6.023 127.319 121.223 0.122 0.000 2.356 87 L HA 0.641 4.982 4.340 0.000 0.000 0.277 87 L C -0.815 176.240 176.870 0.308 0.000 0.996 87 L CA -0.370 54.583 54.840 0.188 0.000 0.822 87 L CB 1.974 44.125 42.059 0.153 0.000 1.256 87 L HN 0.484 nan 8.230 nan 0.000 0.413 88 I N 3.067 123.745 120.570 0.180 0.000 2.406 88 I HA 0.274 4.444 4.170 0.000 0.000 0.290 88 I C -0.022 175.938 176.117 -0.261 0.000 0.999 88 I CA -1.016 60.266 61.300 -0.030 0.000 1.124 88 I CB 1.965 39.980 38.000 0.024 0.000 1.289 88 I HN 0.445 nan 8.210 nan 0.000 0.441 89 K N 4.582 124.471 120.400 -0.852 0.000 2.472 89 K HA 0.300 4.620 4.320 0.000 0.000 0.280 89 K C 0.045 176.476 176.600 -0.283 0.000 1.028 89 K CA 0.295 56.039 56.287 -0.905 0.000 1.045 89 K CB 0.549 32.479 32.500 -0.950 0.000 0.902 89 K HN 0.744 nan 8.250 nan 0.000 0.478 90 G N 1.352 110.094 108.800 -0.096 0.000 3.008 90 G HA2 0.177 4.137 3.960 0.000 0.000 0.181 90 G HA3 0.177 4.137 3.960 0.000 0.000 0.181 90 G C 0.005 174.907 174.900 0.003 0.000 1.309 90 G CA -0.459 44.635 45.100 -0.010 0.000 1.009 90 G HN 0.565 nan 8.290 nan 0.000 0.584 91 S N -0.665 115.052 115.700 0.028 0.000 2.489 91 S HA 0.083 4.553 4.470 0.000 0.000 0.228 91 S C 1.433 176.060 174.600 0.045 0.000 0.995 91 S CA 1.131 59.347 58.200 0.027 0.000 0.934 91 S CB -0.234 62.981 63.200 0.026 0.000 0.771 91 S HN 0.945 nan 8.310 nan 0.000 0.522 92 T N -1.101 113.498 114.554 0.074 0.000 2.864 92 T HA 0.439 4.789 4.350 0.000 0.000 0.276 92 T C 0.727 175.508 174.700 0.135 0.000 1.006 92 T CA -0.758 61.402 62.100 0.101 0.000 0.970 92 T CB 0.487 69.420 68.868 0.108 0.000 1.420 92 T HN -0.151 nan 8.240 nan 0.000 0.601 93 M N 0.253 119.953 119.600 0.167 0.000 2.494 93 M HA 0.158 4.638 4.480 0.000 0.000 0.232 93 M C 1.569 177.983 176.300 0.191 0.000 1.137 93 M CA 0.388 55.779 55.300 0.150 0.000 1.012 93 M CB -1.937 30.802 32.600 0.232 0.000 1.567 93 M HN 0.890 nan 8.290 nan 0.000 0.486 94 H N 0.803 119.957 119.070 0.140 0.000 2.321 94 H HA -0.251 4.305 4.556 0.000 0.000 0.295 94 H C 1.746 177.131 175.328 0.096 0.000 1.102 94 H CA 2.538 58.660 56.048 0.122 0.000 1.266 94 H CB -0.341 29.460 29.762 0.065 0.000 1.363 94 H HN 0.312 nan 8.280 nan 0.000 0.492 95 F N 1.472 121.356 119.950 -0.109 0.000 2.043 95 F HA -0.219 4.308 4.527 0.000 0.000 0.297 95 F C 2.201 177.884 175.800 -0.196 0.000 1.121 95 F CA 2.216 60.113 58.000 -0.172 0.000 1.199 95 F CB -0.464 38.487 39.000 -0.081 0.000 0.968 95 F HN 0.241 nan 8.300 nan 0.000 0.478 96 E N -0.555 119.479 120.200 -0.277 0.000 2.058 96 E HA -0.233 4.118 4.350 0.000 0.000 0.194 96 E C 2.016 178.296 176.600 -0.533 0.000 0.997 96 E CA 2.148 58.249 56.400 -0.497 0.000 0.801 96 E CB -0.680 28.738 29.700 -0.471 0.000 0.746 96 E HN 0.575 nan 8.360 nan 0.000 0.450 97 Y N -0.142 120.067 120.300 -0.153 0.000 2.263 97 Y HA -0.081 4.469 4.550 0.000 0.000 0.292 97 Y C 2.054 177.869 175.900 -0.142 0.000 1.130 97 Y CA 0.392 58.419 58.100 -0.121 0.000 1.179 97 Y CB -0.222 38.199 38.460 -0.065 0.000 0.998 97 Y HN 0.059 nan 8.280 nan 0.000 0.532 98 I N -0.857 119.632 120.570 -0.135 0.000 2.252 98 I HA -0.254 3.917 4.170 0.000 0.000 0.245 98 I C 2.249 178.283 176.117 -0.138 0.000 1.102 98 I CA 1.267 62.497 61.300 -0.117 0.000 1.385 98 I CB -1.405 36.405 38.000 -0.318 0.000 1.064 98 I HN 0.116 nan 8.210 nan 0.000 0.414 99 S N 0.259 115.775 115.700 -0.307 0.000 2.359 99 S HA -0.236 4.234 4.470 0.000 0.000 0.224 99 S C 1.953 176.485 174.600 -0.112 0.000 1.035 99 S CA 1.463 59.497 58.200 -0.277 0.000 1.018 99 S CB -0.250 62.624 63.200 -0.543 0.000 0.876 99 S HN 0.477 nan 8.310 nan 0.000 0.448 100 E N 0.984 121.120 120.200 -0.107 0.000 2.051 100 E HA -0.141 4.209 4.350 0.000 0.000 0.192 100 E C 2.184 178.812 176.600 0.047 0.000 0.991 100 E CA 0.985 57.382 56.400 -0.006 0.000 0.799 100 E CB -0.225 29.459 29.700 -0.025 0.000 0.748 100 E HN 0.475 nan 8.360 nan 0.000 0.449 101 A N 0.400 123.233 122.820 0.022 0.000 1.877 101 A HA -0.136 4.184 4.320 0.000 0.000 0.216 101 A C 2.399 179.961 177.584 -0.038 0.000 1.186 101 A CA 1.462 53.502 52.037 0.005 0.000 0.620 101 A CB -0.674 18.369 19.000 0.070 0.000 0.822 101 A HN 0.219 nan 8.150 nan 0.000 0.443 102 V N -0.816 119.067 119.914 -0.052 0.000 2.295 102 V HA -0.208 3.912 4.120 0.000 0.000 0.246 102 V C 2.492 178.615 176.094 0.049 0.000 1.049 102 V CA 1.842 64.112 62.300 -0.050 0.000 1.024 102 V CB -0.745 31.053 31.823 -0.041 0.000 0.648 102 V HN 0.372 nan 8.190 nan 0.000 0.447 103 V N -0.434 119.534 119.914 0.090 0.000 2.332 103 V HA -0.322 3.798 4.120 0.000 0.000 0.248 103 V C 2.377 178.400 176.094 -0.118 0.000 1.055 103 V CA 2.498 64.790 62.300 -0.014 0.000 1.038 103 V CB -0.548 31.183 31.823 -0.152 0.000 0.651 103 V HN 0.677 nan 8.190 nan 0.000 0.450 104 H N -0.175 118.837 119.070 -0.096 0.000 2.395 104 H HA 0.050 4.606 4.556 0.000 0.000 0.299 104 H C 2.198 177.477 175.328 -0.080 0.000 1.070 104 H CA 1.490 57.485 56.048 -0.089 0.000 1.356 104 H CB -0.767 28.953 29.762 -0.069 0.000 1.401 104 H HN 0.490 nan 8.280 nan 0.000 0.524 105 G N 0.433 109.251 108.800 0.030 0.000 2.446 105 G HA2 -0.221 3.739 3.960 0.000 0.000 0.217 105 G HA3 -0.221 3.739 3.960 0.000 0.000 0.217 105 G C 1.644 176.519 174.900 -0.041 0.000 1.168 105 G CA 0.867 45.946 45.100 -0.035 0.000 0.771 105 G HN 0.284 nan 8.290 nan 0.000 0.551 106 L N -0.605 120.600 121.223 -0.031 0.000 2.017 106 L HA -0.093 4.247 4.340 0.000 0.000 0.208 106 L C 2.845 179.689 176.870 -0.044 0.000 1.073 106 L CA 1.484 56.311 54.840 -0.020 0.000 0.745 106 L CB -0.397 41.693 42.059 0.052 0.000 0.894 106 L HN 0.273 nan 8.230 nan 0.000 0.432 107 M N 0.096 119.646 119.600 -0.083 0.000 2.080 107 M HA -0.236 4.244 4.480 0.000 0.000 0.260 107 M C 2.382 178.641 176.300 -0.068 0.000 1.068 107 M CA 1.794 57.030 55.300 -0.106 0.000 1.109 107 M CB -0.520 31.969 32.600 -0.184 0.000 1.342 107 M HN 0.015 nan 8.290 nan 0.000 0.405 108 R N -0.752 119.718 120.500 -0.050 0.000 2.073 108 R HA -0.128 4.212 4.340 0.000 0.000 0.234 108 R C 1.877 178.161 176.300 -0.026 0.000 1.134 108 R CA 2.025 58.107 56.100 -0.030 0.000 0.952 108 R CB -0.531 29.760 30.300 -0.014 0.000 0.850 108 R HN 0.369 nan 8.270 nan 0.000 0.433 109 V N 0.466 120.363 119.914 -0.029 0.000 2.343 109 V HA -0.178 3.942 4.120 0.000 0.000 0.247 109 V C 2.432 178.514 176.094 -0.019 0.000 1.051 109 V CA 2.097 64.383 62.300 -0.023 0.000 1.036 109 V CB -0.923 30.883 31.823 -0.028 0.000 0.654 109 V HN 0.685 nan 8.190 nan 0.000 0.451 110 G N -0.339 108.446 108.800 -0.025 0.000 2.421 110 G HA2 -0.207 3.753 3.960 0.000 0.000 0.216 110 G HA3 -0.207 3.753 3.960 0.000 0.000 0.216 110 G C 1.571 176.459 174.900 -0.019 0.000 1.171 110 G CA 0.925 46.013 45.100 -0.021 0.000 0.775 110 G HN 0.471 nan 8.290 nan 0.000 0.543 111 L N 0.312 121.520 121.223 -0.025 0.000 2.141 111 L HA -0.010 4.330 4.340 0.000 0.000 0.209 111 L C 2.409 179.271 176.870 -0.014 0.000 1.094 111 L CA 0.837 55.664 54.840 -0.022 0.000 0.763 111 L CB -0.288 41.755 42.059 -0.028 0.000 0.908 111 L HN 0.087 nan 8.230 nan 0.000 0.437 112 D N -0.374 120.019 120.400 -0.012 0.000 2.103 112 D HA -0.138 4.502 4.640 0.000 0.000 0.199 112 D C 2.400 178.698 176.300 -0.003 0.000 0.978 112 D CA 1.770 55.766 54.000 -0.007 0.000 0.829 112 D CB -0.053 40.743 40.800 -0.007 0.000 0.981 112 D HN 0.291 nan 8.370 nan 0.000 0.464 113 S N -1.060 114.639 115.700 -0.001 0.000 2.470 113 S HA 0.179 4.649 4.470 0.000 0.000 0.225 113 S C 1.859 176.463 174.600 0.007 0.000 1.006 113 S CA 0.949 59.153 58.200 0.006 0.000 0.934 113 S CB 0.271 63.480 63.200 0.014 0.000 0.778 113 S HN 0.331 nan 8.310 nan 0.000 0.517 114 G N 0.350 109.152 108.800 0.002 0.000 2.159 114 G HA2 -0.228 3.732 3.960 0.000 0.000 0.256 114 G HA3 -0.228 3.732 3.960 0.000 0.000 0.256 114 G C 0.005 174.910 174.900 0.008 0.000 0.977 114 G CA 0.130 45.232 45.100 0.003 0.000 0.652 114 G HN 0.759 nan 8.290 nan 0.000 0.531 115 V N 1.764 121.686 119.914 0.013 0.000 2.407 115 V HA 0.445 4.565 4.120 0.000 0.000 0.278 115 V C -1.583 174.517 176.094 0.010 0.000 1.037 115 V CA -1.708 60.606 62.300 0.023 0.000 0.900 115 V CB 1.544 33.394 31.823 0.044 0.000 0.983 115 V HN 0.097 nan 8.190 nan 0.000 0.459 116 P HA 0.114 nan 4.420 nan 0.000 0.264 116 P C -0.789 176.506 177.300 -0.008 0.000 1.193 116 P CA 0.200 63.300 63.100 -0.001 0.000 0.763 116 P CB 0.491 32.193 31.700 0.003 0.000 0.810 117 V N 5.598 125.502 119.914 -0.016 0.000 2.444 117 V HA 0.280 4.400 4.120 0.000 0.000 0.294 117 V C 0.081 176.159 176.094 -0.026 0.000 1.022 117 V CA -0.669 61.615 62.300 -0.027 0.000 0.850 117 V CB 1.570 33.377 31.823 -0.027 0.000 0.992 117 V HN 0.374 nan 8.190 nan 0.000 0.426 118 I N 4.571 125.112 120.570 -0.048 0.000 2.365 118 I HA 0.282 4.452 4.170 0.000 0.000 0.291 118 I C -0.113 175.912 176.117 -0.153 0.000 1.004 118 I CA -0.463 60.795 61.300 -0.070 0.000 1.311 118 I CB 0.990 38.953 38.000 -0.061 0.000 1.401 118 I HN 0.560 nan 8.210 nan 0.000 0.491 119 F N 5.620 125.379 119.950 -0.319 0.000 2.509 119 F HA 0.466 4.993 4.527 0.000 0.000 0.350 119 F C 1.017 176.363 175.800 -0.756 0.000 1.220 119 F CA -0.577 57.191 58.000 -0.386 0.000 1.151 119 F CB 0.360 39.220 39.000 -0.235 0.000 1.379 119 F HN 0.514 nan 8.300 nan 0.000 0.610 120 G N 6.768 114.798 108.800 -1.285 0.000 4.294 120 G HA2 0.335 4.295 3.960 0.000 0.000 0.301 120 G HA3 0.335 4.295 3.960 0.000 0.000 0.301 120 G C -0.998 173.087 174.900 -1.358 0.000 1.321 120 G CA -0.248 43.502 45.100 -2.251 0.000 1.190 120 G HN 0.472 nan 8.290 nan 0.000 0.600 121 L N 0.877 121.335 121.223 -1.276 0.000 2.296 121 L HA 0.552 4.893 4.340 0.000 0.000 0.286 121 L C -0.332 176.328 176.870 -0.349 0.000 1.023 121 L CA -0.722 53.624 54.840 -0.824 0.000 0.812 121 L CB 1.423 42.774 42.059 -1.181 0.000 1.223 121 L HN 0.024 nan 8.230 nan 0.000 0.421 122 L N 4.431 125.614 121.223 -0.066 0.000 2.275 122 L HA 0.458 4.798 4.340 0.000 0.000 0.288 122 L C -0.044 176.892 176.870 0.110 0.000 1.046 122 L CA -0.487 54.402 54.840 0.081 0.000 0.805 122 L CB 1.339 43.465 42.059 0.111 0.000 1.193 122 L HN 0.675 nan 8.230 nan 0.000 0.426 123 T N 0.763 115.423 114.554 0.177 0.000 3.154 123 T HA 0.507 4.857 4.350 0.000 0.000 0.381 123 T C -0.232 174.659 174.700 0.319 0.000 1.368 123 T CA -0.691 61.597 62.100 0.314 0.000 1.155 123 T CB 0.533 69.551 68.868 0.249 0.000 1.120 123 T HN 0.306 nan 8.240 nan 0.000 0.570 124 V N 1.340 121.382 119.914 0.212 0.000 3.096 124 V HA 0.612 4.732 4.120 0.000 0.000 0.319 124 V C 1.051 177.061 176.094 -0.141 0.000 1.103 124 V CA -1.221 61.111 62.300 0.054 0.000 1.016 124 V CB 1.352 33.201 31.823 0.043 0.000 1.090 124 V HN 0.630 nan 8.190 nan 0.000 0.449 125 L N 1.040 122.185 121.223 -0.130 0.000 2.307 125 L HA 0.277 4.617 4.340 0.000 0.000 0.211 125 L C 0.626 177.407 176.870 -0.148 0.000 1.099 125 L CA 0.934 55.654 54.840 -0.200 0.000 0.816 125 L CB -0.393 41.593 42.059 -0.122 0.000 0.952 125 L HN 1.037 nan 8.230 nan 0.000 0.455 126 N N -3.123 115.530 118.700 -0.080 0.000 2.825 126 N HA 0.075 4.815 4.740 0.000 0.000 0.253 126 N C 0.165 175.671 175.510 -0.007 0.000 1.426 126 N CA -0.687 52.336 53.050 -0.044 0.000 0.851 126 N CB 0.835 39.299 38.487 -0.038 0.000 1.470 126 N HN -0.183 nan 8.380 nan 0.000 0.517 127 E N 0.095 120.303 120.200 0.012 0.000 2.097 127 E HA -0.232 4.118 4.350 0.000 0.000 0.196 127 E C 0.836 177.454 176.600 0.030 0.000 1.000 127 E CA 1.868 58.288 56.400 0.033 0.000 0.804 127 E CB -0.099 29.623 29.700 0.037 0.000 0.740 127 E HN 0.645 nan 8.360 nan 0.000 0.454 128 E N 0.527 120.737 120.200 0.016 0.000 2.070 128 E HA -0.227 4.123 4.350 0.000 0.000 0.197 128 E C 2.171 178.793 176.600 0.037 0.000 1.004 128 E CA 1.738 58.148 56.400 0.018 0.000 0.805 128 E CB -0.267 29.424 29.700 -0.015 0.000 0.744 128 E HN 0.449 nan 8.360 nan 0.000 0.451 129 Q N -0.333 119.478 119.800 0.018 0.000 2.135 129 Q HA -0.134 4.206 4.340 0.000 0.000 0.204 129 Q C 2.172 178.214 176.000 0.070 0.000 0.981 129 Q CA 1.364 57.192 55.803 0.041 0.000 0.856 129 Q CB -0.212 28.537 28.738 0.018 0.000 0.902 129 Q HN 0.317 nan 8.270 nan 0.000 0.425 130 A N 1.006 123.857 122.820 0.051 0.000 1.872 130 A HA -0.120 4.200 4.320 0.000 0.000 0.214 130 A C 2.098 179.699 177.584 0.030 0.000 1.187 130 A CA 0.909 52.971 52.037 0.040 0.000 0.614 130 A CB -0.647 18.387 19.000 0.056 0.000 0.826 130 A HN 0.259 nan 8.150 nan 0.000 0.442 131 L N -2.076 119.178 121.223 0.051 0.000 2.042 131 L HA -0.215 4.125 4.340 0.000 0.000 0.210 131 L C 2.604 179.512 176.870 0.064 0.000 1.076 131 L CA 1.787 56.654 54.840 0.044 0.000 0.749 131 L CB -0.688 41.403 42.059 0.053 0.000 0.893 131 L HN 0.559 nan 8.230 nan 0.000 0.432 132 Y N 1.148 121.425 120.300 -0.039 0.000 2.224 132 Y HA -0.212 4.338 4.550 0.000 0.000 0.289 132 Y C 2.484 178.347 175.900 -0.062 0.000 1.146 132 Y CA 1.503 59.584 58.100 -0.032 0.000 1.182 132 Y CB -0.116 38.335 38.460 -0.016 0.000 0.983 132 Y HN 0.004 nan 8.280 nan 0.000 0.524 133 R N -0.560 119.893 120.500 -0.079 0.000 2.313 133 R HA 0.201 4.541 4.340 0.000 0.000 0.199 133 R C 1.389 177.486 176.300 -0.338 0.000 0.958 133 R CA 0.501 56.379 56.100 -0.371 0.000 1.047 133 R CB 0.011 29.964 30.300 -0.578 0.000 0.955 133 R HN 0.273 nan 8.270 nan 0.000 0.481 134 A N -0.189 122.514 122.820 -0.195 0.000 2.465 134 A HA 0.378 4.698 4.320 0.000 0.000 0.255 134 A C 1.266 178.751 177.584 -0.166 0.000 1.274 134 A CA 0.381 52.315 52.037 -0.172 0.000 0.920 134 A CB 0.308 19.253 19.000 -0.092 0.000 1.033 134 A HN 0.337 nan 8.150 nan 0.000 0.516 135 G N -1.229 107.457 108.800 -0.190 0.000 2.195 135 G HA2 -0.178 3.782 3.960 0.000 0.000 0.246 135 G HA3 -0.178 3.782 3.960 0.000 0.000 0.246 135 G C 0.044 174.876 174.900 -0.114 0.000 0.984 135 G CA 0.233 45.231 45.100 -0.169 0.000 0.633 135 G HN 0.293 nan 8.290 nan 0.000 0.525 136 L N 0.683 121.863 121.223 -0.072 0.000 2.468 136 L HA 0.457 4.797 4.340 0.000 0.000 0.254 136 L C 1.242 178.138 176.870 0.043 0.000 1.171 136 L CA 0.122 54.955 54.840 -0.012 0.000 0.809 136 L CB -0.209 41.857 42.059 0.012 0.000 1.155 136 L HN 0.357 nan 8.230 nan 0.000 0.473 137 N N 1.449 120.192 118.700 0.072 0.000 2.716 137 N HA -0.235 4.505 4.740 0.000 0.000 0.250 137 N C 0.984 176.611 175.510 0.195 0.000 1.033 137 N CA 1.051 54.179 53.050 0.129 0.000 0.727 137 N CB -1.172 37.413 38.487 0.164 0.000 0.950 137 N HN 1.020 nan 8.380 nan 0.000 0.541 138 G N -2.668 106.185 108.800 0.088 0.000 2.157 138 G HA2 -0.193 3.767 3.960 0.000 0.000 0.248 138 G HA3 -0.193 3.767 3.960 0.000 0.000 0.248 138 G C 0.531 175.379 174.900 -0.086 0.000 0.979 138 G CA 0.705 45.852 45.100 0.079 0.000 0.650 138 G HN 0.883 nan 8.290 nan 0.000 0.529 139 G N -1.085 107.463 108.800 -0.420 0.000 2.535 139 G HA2 0.571 4.531 3.960 0.000 0.000 0.303 139 G HA3 0.571 4.531 3.960 0.000 0.000 0.303 139 G C -0.443 174.227 174.900 -0.384 0.000 1.237 139 G CA -0.054 44.423 45.100 -1.038 0.000 0.986 139 G HN 0.858 nan 8.290 nan 0.000 0.494 140 H N -0.075 118.759 119.070 -0.393 0.000 2.467 140 H HA 0.343 4.899 4.556 0.000 0.000 0.326 140 H C -0.013 175.268 175.328 -0.078 0.000 1.094 140 H CA -0.872 55.069 56.048 -0.177 0.000 1.253 140 H CB 0.974 30.657 29.762 -0.131 0.000 1.439 140 H HN 0.317 nan 8.280 nan 0.000 0.479 141 N N 3.289 121.666 118.700 -0.537 0.000 2.416 141 N HA -0.042 4.698 4.740 0.000 0.000 0.265 141 N C 0.105 175.154 175.510 -0.768 0.000 1.195 141 N CA 0.230 52.981 53.050 -0.499 0.000 0.943 141 N CB 0.144 38.423 38.487 -0.346 0.000 1.115 141 N HN 0.673 nan 8.380 nan 0.000 0.481 142 H N 1.831 120.385 119.070 -0.861 0.000 2.521 142 H HA 0.066 4.623 4.556 0.000 0.000 0.286 142 H C 1.778 176.183 175.328 -1.539 0.000 1.034 142 H CA 1.052 56.458 56.048 -1.070 0.000 1.278 142 H CB -0.023 29.190 29.762 -0.915 0.000 1.386 142 H HN 0.712 nan 8.280 nan 0.000 0.567 143 G N 0.239 108.443 108.800 -0.993 0.000 2.422 143 G HA2 -0.282 3.678 3.960 0.000 0.000 0.218 143 G HA3 -0.282 3.678 3.960 0.000 0.000 0.218 143 G C 1.503 176.200 174.900 -0.339 0.000 1.146 143 G CA 0.770 45.495 45.100 -0.626 0.000 0.769 143 G HN 0.475 nan 8.290 nan 0.000 0.547 144 N N 0.856 119.352 118.700 -0.340 0.000 2.069 144 N HA -0.124 4.616 4.740 0.000 0.000 0.191 144 N C 1.609 177.058 175.510 -0.101 0.000 1.031 144 N CA 1.219 54.172 53.050 -0.161 0.000 0.852 144 N CB -0.151 38.251 38.487 -0.143 0.000 1.018 144 N HN 0.173 nan 8.380 nan 0.000 0.423 145 D N 0.400 120.674 120.400 -0.210 0.000 2.123 145 D HA -0.161 4.479 4.640 0.000 0.000 0.196 145 D C 1.675 178.025 176.300 0.084 0.000 0.992 145 D CA 0.881 54.837 54.000 -0.073 0.000 0.833 145 D CB -0.331 40.391 40.800 -0.131 0.000 0.954 145 D HN 0.437 nan 8.370 nan 0.000 0.455 146 W N 1.437 122.740 121.300 0.006 0.000 2.363 146 W HA 0.049 4.709 4.660 0.000 0.000 0.296 146 W C 2.561 179.075 176.519 -0.008 0.000 1.212 146 W CA 0.784 58.132 57.345 0.004 0.000 1.260 146 W CB -1.470 27.991 29.460 0.003 0.000 1.131 146 W HN 0.019 nan 8.180 nan 0.000 0.530 147 G N 0.001 108.916 108.800 0.191 0.000 2.421 147 G HA2 -0.231 3.729 3.960 0.000 0.000 0.216 147 G HA3 -0.231 3.729 3.960 0.000 0.000 0.216 147 G C 1.736 176.647 174.900 0.018 0.000 1.171 147 G CA 1.473 46.638 45.100 0.108 0.000 0.775 147 G HN 0.228 nan 8.290 nan 0.000 0.543 148 S N 0.991 116.703 115.700 0.020 0.000 2.383 148 S HA 0.050 4.520 4.470 0.000 0.000 0.227 148 S C 2.758 177.291 174.600 -0.111 0.000 1.026 148 S CA 1.065 59.183 58.200 -0.137 0.000 0.981 148 S CB -0.289 62.958 63.200 0.078 0.000 0.818 148 S HN 0.578 nan 8.310 nan 0.000 0.472 149 A N 1.696 124.528 122.820 0.019 0.000 1.902 149 A HA 0.118 4.438 4.320 0.000 0.000 0.217 149 A C 2.359 179.945 177.584 0.004 0.000 1.181 149 A CA 1.656 53.715 52.037 0.037 0.000 0.623 149 A CB -1.091 17.978 19.000 0.115 0.000 0.818 149 A HN 0.503 nan 8.150 nan 0.000 0.443 150 A N -0.509 122.318 122.820 0.012 0.000 1.877 150 A HA -0.028 4.292 4.320 0.000 0.000 0.216 150 A C 2.248 179.810 177.584 -0.038 0.000 1.186 150 A CA 1.874 53.910 52.037 -0.002 0.000 0.620 150 A CB -1.036 17.974 19.000 0.017 0.000 0.822 150 A HN 0.394 nan 8.150 nan 0.000 0.443 151 V N 0.017 119.869 119.914 -0.104 0.000 2.287 151 V HA -0.294 3.826 4.120 0.000 0.000 0.248 151 V C 2.561 178.596 176.094 -0.099 0.000 1.053 151 V CA 2.422 64.639 62.300 -0.138 0.000 1.027 151 V CB -0.747 30.866 31.823 -0.349 0.000 0.646 151 V HN 0.777 nan 8.190 nan 0.000 0.447 152 E N -0.535 119.600 120.200 -0.110 0.000 2.085 152 E HA -0.247 4.103 4.350 0.000 0.000 0.194 152 E C 2.274 178.860 176.600 -0.023 0.000 0.994 152 E CA 1.500 57.868 56.400 -0.053 0.000 0.801 152 E CB -0.055 29.622 29.700 -0.037 0.000 0.743 152 E HN 0.370 nan 8.360 nan 0.000 0.453 153 M N -0.153 119.437 119.600 -0.017 0.000 2.254 153 M HA -0.011 4.469 4.480 0.000 0.000 0.265 153 M C 2.376 178.675 176.300 -0.001 0.000 1.066 153 M CA 1.313 56.610 55.300 -0.005 0.000 1.123 153 M CB -1.236 31.363 32.600 -0.001 0.000 1.388 153 M HN 0.234 nan 8.290 nan 0.000 0.425 154 G N 0.552 109.350 108.800 -0.003 0.000 2.446 154 G HA2 -0.166 3.794 3.960 0.000 0.000 0.217 154 G HA3 -0.166 3.794 3.960 0.000 0.000 0.217 154 G C 1.704 176.609 174.900 0.008 0.000 1.168 154 G CA 0.558 45.663 45.100 0.009 0.000 0.771 154 G HN 0.396 nan 8.290 nan 0.000 0.551 155 L N -0.050 121.174 121.223 0.002 0.000 2.027 155 L HA -0.022 4.318 4.340 0.000 0.000 0.206 155 L C 2.941 179.814 176.870 0.006 0.000 1.074 155 L CA 1.236 56.080 54.840 0.006 0.000 0.745 155 L CB -0.324 41.738 42.059 0.005 0.000 0.898 155 L HN 0.161 nan 8.230 nan 0.000 0.433 156 K N 0.255 120.657 120.400 0.003 0.000 2.209 156 K HA -0.095 4.225 4.320 0.000 0.000 0.204 156 K C 1.985 178.587 176.600 0.004 0.000 1.048 156 K CA 1.154 57.444 56.287 0.004 0.000 0.940 156 K CB -0.194 32.308 32.500 0.002 0.000 0.729 156 K HN 0.269 nan 8.250 nan 0.000 0.451 157 A N 1.333 124.156 122.820 0.005 0.000 2.209 157 A HA 0.050 4.370 4.320 0.000 0.000 0.212 157 A C 0.594 178.182 177.584 0.007 0.000 1.158 157 A CA 0.386 52.426 52.037 0.006 0.000 0.742 157 A CB -0.540 18.465 19.000 0.010 0.000 0.790 157 A HN 0.306 nan 8.150 nan 0.000 0.472 158 L N 0.000 121.227 121.223 0.007 0.000 2.949 158 L HA 0.000 4.340 4.340 0.000 0.000 0.249 158 L CA 0.000 54.844 54.840 0.007 0.000 0.813 158 L CB 0.000 42.062 42.059 0.005 0.000 0.961 158 L HN 0.000 nan 8.230 nan 0.000 0.502