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 2qqd_1_G DATA FIRST_RESID 14 DATA SEQUENCE LPNTVSLVAG SSEGETPLNA FDGALLNAGI GNVALIRISS IMPPEAEIVP DATA SEQUENCE LPKLPMGALV PTAYGYIISD VPGETISAAI SVAIPKDKSL CGLIMEYEGK DATA SEQUENCE CSKKEAEKTV REMAKIGFEM RGWELDRIES IAVEHTVEKL GCAFAAAALW DATA SEQUENCE YK 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 14 L HA 0.000 nan 4.340 nan 0.000 0.249 14 L C 0.000 176.942 176.870 0.120 0.000 1.165 14 L CA 0.000 54.932 54.840 0.153 0.000 0.813 14 L CB 0.000 42.099 42.059 0.067 0.000 0.961 15 P HA 0.251 nan 4.420 nan 0.000 0.266 15 P C -0.350 176.799 177.300 -0.252 0.000 1.195 15 P CA -0.101 62.629 63.100 -0.616 0.000 0.768 15 P CB 0.297 31.725 31.700 -0.454 0.000 0.838 16 N N -0.446 118.111 118.700 -0.238 0.000 2.170 16 N HA 0.085 4.825 4.740 0.000 0.000 0.222 16 N C -0.529 174.952 175.510 -0.048 0.000 1.218 16 N CA -0.471 52.533 53.050 -0.077 0.000 0.889 16 N CB 0.487 38.964 38.487 -0.016 0.000 1.083 16 N HN 0.402 nan 8.380 nan 0.000 0.520 17 T N -2.529 111.986 114.554 -0.065 0.000 2.896 17 T HA 0.555 4.905 4.350 0.000 0.000 0.297 17 T C -1.152 173.558 174.700 0.017 0.000 1.108 17 T CA -0.778 61.324 62.100 0.003 0.000 1.004 17 T CB 2.409 71.307 68.868 0.051 0.000 1.159 17 T HN -0.078 nan 8.240 nan 0.000 0.499 18 V N 0.903 120.837 119.914 0.033 0.000 2.841 18 V HA 0.796 4.916 4.120 0.000 0.000 0.310 18 V C -1.271 174.846 176.094 0.037 0.000 1.090 18 V CA -0.341 61.981 62.300 0.038 0.000 0.930 18 V CB 2.367 34.209 31.823 0.032 0.000 1.014 18 V HN 1.196 nan 8.190 nan 0.000 0.425 19 S N 6.834 122.555 115.700 0.036 0.000 2.594 19 S HA 0.635 5.105 4.470 0.000 0.000 0.296 19 S C -0.852 173.755 174.600 0.012 0.000 1.124 19 S CA -0.503 57.711 58.200 0.023 0.000 1.011 19 S CB 1.384 64.595 63.200 0.018 0.000 1.016 19 S HN 0.680 nan 8.310 nan 0.000 0.485 20 L N 4.006 125.231 121.223 0.004 0.000 2.265 20 L HA 0.671 5.012 4.340 0.000 0.000 0.288 20 L C -0.041 176.821 176.870 -0.014 0.000 1.058 20 L CA -0.691 54.143 54.840 -0.009 0.000 0.809 20 L CB 0.703 42.757 42.059 -0.009 0.000 1.179 20 L HN 0.471 nan 8.230 nan 0.000 0.429 21 V N 0.624 120.520 119.914 -0.029 0.000 3.040 21 V HA 1.047 5.168 4.120 0.000 0.000 0.312 21 V C -0.530 175.532 176.094 -0.053 0.000 1.115 21 V CA -0.568 61.722 62.300 -0.018 0.000 0.998 21 V CB 1.872 33.705 31.823 0.017 0.000 1.042 21 V HN 0.859 nan 8.190 nan 0.000 0.433 22 A N 0.840 123.657 122.820 -0.006 0.000 2.606 22 A HA 1.079 5.400 4.320 0.000 0.000 0.293 22 A C -0.195 177.437 177.584 0.079 0.000 1.082 22 A CA -0.146 51.891 52.037 -0.001 0.000 0.685 22 A CB 1.603 20.593 19.000 -0.016 0.000 1.284 22 A HN 2.540 nan 8.150 nan 0.000 0.408 23 G N -0.650 108.228 108.800 0.131 0.000 2.523 23 G HA2 0.771 4.731 3.960 0.000 0.000 0.291 23 G HA3 0.771 4.731 3.960 0.000 0.000 0.291 23 G C -0.789 174.162 174.900 0.085 0.000 1.450 23 G CA 0.399 45.557 45.100 0.096 0.000 0.790 23 G HN 2.097 nan 8.290 nan 0.000 0.496 24 S N -1.608 114.107 115.700 0.026 0.000 2.638 24 S HA 0.923 5.393 4.470 0.000 0.000 0.274 24 S C -0.719 173.808 174.600 -0.121 0.000 1.157 24 S CA -0.040 58.128 58.200 -0.054 0.000 0.826 24 S CB 1.882 65.119 63.200 0.062 0.000 1.139 24 S HN 2.196 nan 8.310 nan 0.000 0.474 25 S N -0.150 115.360 115.700 -0.316 0.000 2.614 25 S HA 0.396 4.866 4.470 0.000 0.000 0.280 25 S C -1.920 172.538 174.600 -0.236 0.000 1.111 25 S CA -0.611 57.477 58.200 -0.186 0.000 0.847 25 S CB 1.286 64.407 63.200 -0.132 0.000 1.079 25 S HN 0.751 nan 8.310 nan 0.000 0.452 26 E N 0.600 120.773 120.200 -0.045 0.000 2.292 26 E HA 0.715 5.065 4.350 0.000 0.000 0.258 26 E C 0.283 176.874 176.600 -0.015 0.000 1.115 26 E CA -0.379 56.029 56.400 0.014 0.000 0.929 26 E CB 1.473 31.229 29.700 0.092 0.000 1.161 26 E HN 0.921 nan 8.360 nan 0.000 0.453 27 G N -0.000 108.802 108.800 0.004 0.000 2.655 27 G HA2 0.143 4.103 3.960 0.000 0.000 0.296 27 G HA3 0.143 4.103 3.960 0.000 0.000 0.296 27 G C -0.157 174.748 174.900 0.008 0.000 1.485 27 G CA -0.548 44.550 45.100 -0.003 0.000 0.869 27 G HN 0.363 nan 8.290 nan 0.000 0.540 28 E N -0.597 119.606 120.200 0.004 0.000 2.418 28 E HA 0.032 4.382 4.350 0.000 0.000 0.197 28 E C 1.142 177.746 176.600 0.008 0.000 1.026 28 E CA 1.246 57.650 56.400 0.007 0.000 0.862 28 E CB 0.217 29.918 29.700 0.002 0.000 0.799 28 E HN 0.619 nan 8.360 nan 0.000 0.518 29 T N -3.919 110.640 114.554 0.007 0.000 2.868 29 T HA 0.229 4.579 4.350 0.000 0.000 0.306 29 T C -2.623 172.086 174.700 0.015 0.000 1.224 29 T CA -2.033 60.072 62.100 0.009 0.000 1.012 29 T CB 2.157 71.027 68.868 0.003 0.000 1.221 29 T HN -0.386 nan 8.240 nan 0.000 0.499 30 P HA -0.082 nan 4.420 nan 0.000 0.215 30 P C 1.672 178.993 177.300 0.036 0.000 1.157 30 P CA 0.544 63.665 63.100 0.035 0.000 0.874 30 P CB 0.028 31.747 31.700 0.031 0.000 0.790 31 L N -0.591 120.636 121.223 0.007 0.000 2.093 31 L HA -0.088 4.252 4.340 0.000 0.000 0.208 31 L C 1.768 178.665 176.870 0.045 0.000 1.085 31 L CA 1.901 56.747 54.840 0.009 0.000 0.755 31 L CB -1.314 40.730 42.059 -0.025 0.000 0.904 31 L HN -0.079 nan 8.230 nan 0.000 0.435 32 N N -0.152 118.556 118.700 0.013 0.000 2.244 32 N HA -0.104 4.636 4.740 0.000 0.000 0.183 32 N C 1.766 177.262 175.510 -0.023 0.000 1.016 32 N CA 1.318 54.364 53.050 -0.008 0.000 0.866 32 N CB -0.130 38.349 38.487 -0.012 0.000 0.980 32 N HN 0.511 nan 8.380 nan 0.000 0.430 33 A N 0.933 123.751 122.820 -0.005 0.000 1.873 33 A HA -0.115 4.206 4.320 0.000 0.000 0.215 33 A C 2.066 179.614 177.584 -0.059 0.000 1.186 33 A CA 0.797 52.815 52.037 -0.032 0.000 0.616 33 A CB -0.965 18.031 19.000 -0.007 0.000 0.823 33 A HN 0.272 nan 8.150 nan 0.000 0.442 34 F N 1.389 121.236 119.950 -0.172 0.000 2.095 34 F HA -0.240 4.287 4.527 0.000 0.000 0.298 34 F C 1.863 177.458 175.800 -0.342 0.000 1.104 34 F CA 2.333 60.165 58.000 -0.280 0.000 1.232 34 F CB -0.402 38.396 39.000 -0.337 0.000 0.987 34 F HN 0.363 nan 8.300 nan 0.000 0.475 35 D N -0.255 120.027 120.400 -0.197 0.000 2.144 35 D HA -0.118 4.522 4.640 0.000 0.000 0.199 35 D C 2.436 178.543 176.300 -0.322 0.000 0.984 35 D CA 1.602 55.431 54.000 -0.286 0.000 0.834 35 D CB -0.797 39.937 40.800 -0.111 0.000 0.955 35 D HN 0.369 nan 8.370 nan 0.000 0.465 36 G N 0.002 108.662 108.800 -0.233 0.000 2.402 36 G HA2 -0.134 3.826 3.960 0.000 0.000 0.216 36 G HA3 -0.134 3.826 3.960 0.000 0.000 0.216 36 G C 1.733 176.483 174.900 -0.250 0.000 1.162 36 G CA 1.053 46.036 45.100 -0.194 0.000 0.777 36 G HN 0.416 nan 8.290 nan 0.000 0.539 37 A N 0.433 123.060 122.820 -0.322 0.000 1.908 37 A HA 0.046 4.366 4.320 0.000 0.000 0.218 37 A C 2.373 179.698 177.584 -0.432 0.000 1.181 37 A CA 1.505 53.354 52.037 -0.313 0.000 0.627 37 A CB -0.439 18.388 19.000 -0.288 0.000 0.818 37 A HN 0.292 nan 8.150 nan 0.000 0.445 38 L N -0.501 120.237 121.223 -0.808 0.000 2.017 38 L HA -0.149 4.191 4.340 0.000 0.000 0.208 38 L C 2.544 179.176 176.870 -0.397 0.000 1.073 38 L CA 1.471 55.802 54.840 -0.847 0.000 0.745 38 L CB -0.746 40.669 42.059 -1.074 0.000 0.894 38 L HN 0.375 nan 8.230 nan 0.000 0.432 39 L N -0.505 120.522 121.223 -0.326 0.000 1.989 39 L HA -0.289 4.052 4.340 0.000 0.000 0.211 39 L C 2.471 179.258 176.870 -0.137 0.000 1.071 39 L CA 1.774 56.495 54.840 -0.198 0.000 0.749 39 L CB -0.711 41.249 42.059 -0.165 0.000 0.890 39 L HN 0.499 nan 8.230 nan 0.000 0.431 40 N N 0.342 118.965 118.700 -0.128 0.000 2.205 40 N HA -0.201 4.539 4.740 0.000 0.000 0.186 40 N C 1.645 177.130 175.510 -0.042 0.000 1.015 40 N CA 1.472 54.480 53.050 -0.070 0.000 0.862 40 N CB 0.158 38.612 38.487 -0.055 0.000 0.986 40 N HN 0.361 nan 8.380 nan 0.000 0.429 41 A N -0.373 122.421 122.820 -0.043 0.000 2.072 41 A HA 0.280 4.601 4.320 0.000 0.000 0.216 41 A C 1.618 179.195 177.584 -0.011 0.000 1.156 41 A CA 1.285 53.334 52.037 0.021 0.000 0.701 41 A CB -0.324 18.771 19.000 0.158 0.000 0.816 41 A HN 0.510 nan 8.150 nan 0.000 0.458 42 G N -0.689 108.077 108.800 -0.058 0.000 2.179 42 G HA2 -0.209 3.752 3.960 0.000 0.000 0.220 42 G HA3 -0.209 3.752 3.960 0.000 0.000 0.220 42 G C 0.505 175.351 174.900 -0.090 0.000 0.990 42 G CA 0.207 45.268 45.100 -0.065 0.000 0.646 42 G HN 1.248 nan 8.290 nan 0.000 0.517 43 I N -2.109 118.394 120.570 -0.111 0.000 3.569 43 I HA 0.628 4.798 4.170 0.000 0.000 0.334 43 I C 1.302 177.297 176.117 -0.204 0.000 1.570 43 I CA 0.177 61.394 61.300 -0.139 0.000 1.082 43 I CB 0.355 38.298 38.000 -0.095 0.000 1.323 43 I HN 0.025 nan 8.210 nan 0.000 0.489 44 G N 1.299 109.974 108.800 -0.208 0.000 2.712 44 G HA2 -0.024 3.936 3.960 0.000 0.000 0.212 44 G HA3 -0.024 3.936 3.960 0.000 0.000 0.212 44 G C 0.765 175.564 174.900 -0.168 0.000 1.142 44 G CA 0.049 45.007 45.100 -0.237 0.000 0.789 44 G HN 0.402 nan 8.290 nan 0.000 0.535 45 N N 0.436 119.056 118.700 -0.135 0.000 2.321 45 N HA 0.186 4.926 4.740 0.000 0.000 0.242 45 N C -0.242 175.211 175.510 -0.095 0.000 1.141 45 N CA 0.078 53.067 53.050 -0.101 0.000 0.864 45 N CB 1.552 39.989 38.487 -0.083 0.000 1.100 45 N HN 0.283 nan 8.380 nan 0.000 0.510 46 V N -3.263 116.585 119.914 -0.110 0.000 3.078 46 V HA 0.894 5.014 4.120 0.000 0.000 0.311 46 V C -0.456 175.597 176.094 -0.069 0.000 1.138 46 V CA -1.470 60.771 62.300 -0.097 0.000 1.007 46 V CB 1.604 33.337 31.823 -0.149 0.000 1.045 46 V HN -0.001 nan 8.190 nan 0.000 0.432 47 A N 3.572 126.375 122.820 -0.028 0.000 2.276 47 A HA 0.771 5.091 4.320 0.000 0.000 0.300 47 A C -0.296 177.311 177.584 0.038 0.000 1.235 47 A CA -0.555 51.487 52.037 0.008 0.000 0.867 47 A CB -0.007 19.012 19.000 0.031 0.000 1.137 47 A HN 0.923 nan 8.150 nan 0.000 0.527 48 L N 3.391 124.649 121.223 0.059 0.000 2.305 48 L HA 0.400 4.740 4.340 0.000 0.000 0.281 48 L C -0.390 176.592 176.870 0.187 0.000 1.085 48 L CA -0.107 54.811 54.840 0.130 0.000 0.813 48 L CB 1.069 43.218 42.059 0.151 0.000 1.157 48 L HN 0.571 nan 8.230 nan 0.000 0.436 49 I N 4.002 124.690 120.570 0.196 0.000 2.359 49 I HA 0.299 4.469 4.170 0.000 0.000 0.284 49 I C 0.335 176.570 176.117 0.197 0.000 1.018 49 I CA -0.485 60.920 61.300 0.175 0.000 1.173 49 I CB 1.295 39.382 38.000 0.146 0.000 1.326 49 I HN 0.602 nan 8.210 nan 0.000 0.462 50 R N 7.293 127.909 120.500 0.193 0.000 2.537 50 R HA 0.470 4.810 4.340 0.000 0.000 0.280 50 R C -0.503 175.821 176.300 0.040 0.000 1.058 50 R CA 0.070 56.226 56.100 0.094 0.000 1.057 50 R CB 0.623 30.890 30.300 -0.055 0.000 0.973 50 R HN 0.712 nan 8.270 nan 0.000 0.438 51 I N -0.294 120.288 120.570 0.019 0.000 3.239 51 I HA 0.523 4.693 4.170 0.000 0.000 0.314 51 I C -0.057 176.057 176.117 -0.005 0.000 1.126 51 I CA -1.169 60.145 61.300 0.024 0.000 0.973 51 I CB 2.093 40.126 38.000 0.056 0.000 1.252 51 I HN 0.668 nan 8.210 nan 0.000 0.463 52 S N 0.832 116.537 115.700 0.007 0.000 2.625 52 S HA 0.161 4.631 4.470 0.000 0.000 0.262 52 S C 1.086 175.696 174.600 0.017 0.000 1.223 52 S CA 0.063 58.264 58.200 0.002 0.000 0.993 52 S CB 0.840 64.044 63.200 0.006 0.000 1.051 52 S HN 0.894 nan 8.310 nan 0.000 0.562 53 S N -0.532 115.180 115.700 0.019 0.000 2.603 53 S HA 0.129 4.599 4.470 0.000 0.000 0.229 53 S C 0.648 175.285 174.600 0.061 0.000 0.972 53 S CA -0.132 58.090 58.200 0.037 0.000 0.935 53 S CB -0.694 62.526 63.200 0.033 0.000 0.769 53 S HN 0.565 nan 8.310 nan 0.000 0.536 54 I N 2.376 122.983 120.570 0.062 0.000 2.428 54 I HA 0.391 4.561 4.170 0.000 0.000 0.289 54 I C 0.111 176.280 176.117 0.086 0.000 1.019 54 I CA -0.265 61.087 61.300 0.087 0.000 1.351 54 I CB 1.073 39.121 38.000 0.080 0.000 1.412 54 I HN 0.400 nan 8.210 nan 0.000 0.513 55 M N 8.318 127.982 119.600 0.106 0.000 2.321 55 M HA 0.485 4.965 4.480 0.000 0.000 0.315 55 M C -2.604 173.745 176.300 0.082 0.000 1.052 55 M CA -1.612 53.739 55.300 0.085 0.000 0.936 55 M CB 2.370 35.022 32.600 0.087 0.000 1.639 55 M HN 0.145 nan 8.290 nan 0.000 0.433 56 P HA 0.104 nan 4.420 nan 0.000 0.266 56 P C -2.633 174.689 177.300 0.037 0.000 1.186 56 P CA -0.307 62.816 63.100 0.040 0.000 0.767 56 P CB -0.362 31.348 31.700 0.017 0.000 0.820 57 P HA -0.004 nan 4.420 nan 0.000 0.269 57 P C 0.206 177.510 177.300 0.005 0.000 1.209 57 P CA 0.700 63.803 63.100 0.006 0.000 0.776 57 P CB 0.180 31.867 31.700 -0.021 0.000 0.876 58 E N -1.267 118.936 120.200 0.005 0.000 4.071 58 E HA -0.246 4.104 4.350 0.000 0.000 0.355 58 E C 0.308 176.914 176.600 0.010 0.000 0.653 58 E CA 1.282 57.685 56.400 0.005 0.000 1.298 58 E CB -2.323 27.377 29.700 -0.000 0.000 1.712 58 E HN 0.658 nan 8.360 nan 0.000 0.416 59 A N 1.810 124.638 122.820 0.014 0.000 2.591 59 A HA 0.014 4.335 4.320 0.000 0.000 0.244 59 A C 0.516 178.109 177.584 0.015 0.000 1.031 59 A CA 1.037 53.080 52.037 0.010 0.000 0.767 59 A CB -0.092 18.918 19.000 0.016 0.000 0.942 59 A HN 0.229 nan 8.150 nan 0.000 0.514 60 E N 2.527 122.734 120.200 0.013 0.000 2.227 60 E HA 0.391 4.741 4.350 0.000 0.000 0.282 60 E C -0.723 175.890 176.600 0.021 0.000 1.015 60 E CA -0.487 55.923 56.400 0.017 0.000 0.823 60 E CB 0.519 30.230 29.700 0.018 0.000 1.081 60 E HN 0.611 nan 8.360 nan 0.000 0.396 61 I N 5.761 126.343 120.570 0.019 0.000 2.379 61 I HA 0.090 4.261 4.170 0.000 0.000 0.290 61 I C 0.180 176.310 176.117 0.021 0.000 1.063 61 I CA -0.266 61.045 61.300 0.019 0.000 1.351 61 I CB 0.435 38.443 38.000 0.012 0.000 1.410 61 I HN 0.287 nan 8.210 nan 0.000 0.505 62 V N 4.790 124.721 119.914 0.028 0.000 3.141 62 V HA 0.704 4.824 4.120 0.000 0.000 0.312 62 V C -2.821 173.290 176.094 0.028 0.000 1.157 62 V CA -2.521 59.797 62.300 0.031 0.000 1.041 62 V CB 1.706 33.556 31.823 0.045 0.000 1.071 62 V HN 0.393 nan 8.190 nan 0.000 0.441 63 P HA 0.292 nan 4.420 nan 0.000 0.271 63 P C -0.470 176.841 177.300 0.019 0.000 1.218 63 P CA -0.303 62.807 63.100 0.017 0.000 0.780 63 P CB 0.362 32.072 31.700 0.016 0.000 0.901 64 L N 5.734 126.960 121.223 0.005 0.000 2.667 64 L HA 0.068 4.408 4.340 0.000 0.000 0.278 64 L C -1.754 175.110 176.870 -0.011 0.000 1.217 64 L CA -0.421 54.411 54.840 -0.012 0.000 0.935 64 L CB -0.862 41.179 42.059 -0.031 0.000 1.193 64 L HN 0.354 nan 8.230 nan 0.000 0.493 65 P HA 0.077 nan 4.420 nan 0.000 0.279 65 P C -1.308 175.977 177.300 -0.026 0.000 1.282 65 P CA -0.770 62.346 63.100 0.026 0.000 0.788 65 P CB 0.465 32.243 31.700 0.130 0.000 1.139 66 K N 1.263 121.673 120.400 0.017 0.000 2.167 66 K HA 0.196 4.516 4.320 0.000 0.000 0.275 66 K C -0.360 176.227 176.600 -0.021 0.000 1.103 66 K CA -0.196 56.090 56.287 -0.001 0.000 0.963 66 K CB -0.942 31.578 32.500 0.033 0.000 1.243 66 K HN 0.343 nan 8.250 nan 0.000 0.407 67 L N 6.283 127.427 121.223 -0.132 0.000 2.331 67 L HA 0.302 4.642 4.340 0.000 0.000 0.278 67 L C -1.822 174.984 176.870 -0.107 0.000 1.106 67 L CA -2.290 52.407 54.840 -0.238 0.000 0.824 67 L CB 0.746 42.548 42.059 -0.428 0.000 1.142 67 L HN 0.525 nan 8.230 nan 0.000 0.443 68 P HA 0.089 nan 4.420 nan 0.000 0.268 68 P C -0.223 177.065 177.300 -0.020 0.000 1.205 68 P CA -0.284 62.830 63.100 0.022 0.000 0.771 68 P CB 0.413 32.177 31.700 0.106 0.000 0.858 69 M N 1.739 121.332 119.600 -0.012 0.000 2.251 69 M HA 0.086 4.566 4.480 0.000 0.000 0.343 69 M C 1.601 177.895 176.300 -0.010 0.000 1.245 69 M CA 1.117 56.403 55.300 -0.023 0.000 1.061 69 M CB -0.863 31.728 32.600 -0.015 0.000 1.723 69 M HN 0.856 nan 8.290 nan 0.000 0.449 70 G N 2.200 110.987 108.800 -0.022 0.000 2.168 70 G HA2 -0.210 3.750 3.960 0.000 0.000 0.263 70 G HA3 -0.210 3.750 3.960 0.000 0.000 0.263 70 G C 0.394 175.304 174.900 0.016 0.000 0.977 70 G CA 0.377 45.474 45.100 -0.004 0.000 0.659 70 G HN 1.148 nan 8.290 nan 0.000 0.533 71 A N -0.289 122.533 122.820 0.003 0.000 2.483 71 A HA 0.584 4.904 4.320 0.000 0.000 0.238 71 A C 0.668 178.284 177.584 0.054 0.000 1.070 71 A CA 0.261 52.328 52.037 0.050 0.000 0.770 71 A CB 0.283 19.252 19.000 -0.051 0.000 1.008 71 A HN 0.920 nan 8.150 nan 0.000 0.497 72 L N 3.037 124.355 121.223 0.159 0.000 2.259 72 L HA 0.315 4.655 4.340 0.000 0.000 0.288 72 L C -0.750 176.272 176.870 0.253 0.000 1.051 72 L CA -0.456 54.482 54.840 0.164 0.000 0.824 72 L CB 0.939 43.097 42.059 0.166 0.000 1.206 72 L HN 0.414 nan 8.230 nan 0.000 0.429 73 V N 5.326 125.331 119.914 0.153 0.000 2.347 73 V HA 0.307 4.427 4.120 0.000 0.000 0.280 73 V C -2.142 174.074 176.094 0.204 0.000 1.021 73 V CA -1.960 60.447 62.300 0.178 0.000 0.847 73 V CB 1.502 33.297 31.823 -0.048 0.000 0.990 73 V HN 0.535 nan 8.190 nan 0.000 0.444 74 P HA 0.270 nan 4.420 nan 0.000 0.271 74 P C -0.448 176.961 177.300 0.181 0.000 1.233 74 P CA 0.343 63.560 63.100 0.195 0.000 0.764 74 P CB 0.372 32.180 31.700 0.179 0.000 0.825 75 T N 2.274 116.949 114.554 0.202 0.000 2.971 75 T HA 0.617 4.967 4.350 0.000 0.000 0.304 75 T C -0.665 174.183 174.700 0.247 0.000 1.038 75 T CA -0.478 61.767 62.100 0.242 0.000 1.007 75 T CB 1.637 70.701 68.868 0.326 0.000 1.055 75 T HN 0.232 nan 8.240 nan 0.000 0.451 76 A N 3.233 126.157 122.820 0.173 0.000 2.290 76 A HA 0.872 5.192 4.320 0.000 0.000 0.310 76 A C -0.918 176.768 177.584 0.170 0.000 1.202 76 A CA -0.488 51.600 52.037 0.085 0.000 0.837 76 A CB 0.063 19.095 19.000 0.053 0.000 1.139 76 A HN 0.937 nan 8.150 nan 0.000 0.509 77 Y N -0.582 119.761 120.300 0.071 0.000 2.689 77 Y HA 0.782 5.332 4.550 0.001 0.000 0.333 77 Y C -0.209 175.747 175.900 0.093 0.000 1.208 77 Y CA -0.910 57.205 58.100 0.024 0.000 1.055 77 Y CB 0.656 39.159 38.460 0.072 0.000 1.304 77 Y HN 1.045 nan 8.280 nan 0.000 0.455 78 G N 0.320 109.319 108.800 0.331 0.000 2.706 78 G HA2 0.611 4.571 3.960 0.000 0.000 0.297 78 G HA3 0.611 4.571 3.960 0.000 0.000 0.297 78 G C -2.329 172.816 174.900 0.409 0.000 1.403 78 G CA -0.805 44.458 45.100 0.270 0.000 0.954 78 G HN 1.315 nan 8.290 nan 0.000 0.500 79 Y N -0.499 119.961 120.300 0.266 0.000 2.638 79 Y HA 0.830 5.380 4.550 0.000 0.000 0.335 79 Y C -1.560 174.435 175.900 0.159 0.000 1.155 79 Y CA -1.680 56.598 58.100 0.296 0.000 1.046 79 Y CB 1.878 40.685 38.460 0.579 0.000 1.303 79 Y HN 0.712 nan 8.280 nan 0.000 0.460 80 I N 2.937 123.603 120.570 0.160 0.000 2.644 80 I HA 0.600 4.770 4.170 0.000 0.000 0.291 80 I C -1.937 174.274 176.117 0.155 0.000 1.180 80 I CA -0.920 60.391 61.300 0.018 0.000 1.040 80 I CB 1.660 39.635 38.000 -0.042 0.000 1.255 80 I HN 0.749 nan 8.210 nan 0.000 0.422 81 I N 5.794 126.444 120.570 0.132 0.000 2.530 81 I HA 0.509 4.679 4.170 0.000 0.000 0.297 81 I C -0.428 175.735 176.117 0.077 0.000 1.011 81 I CA -0.543 60.837 61.300 0.133 0.000 1.107 81 I CB 2.094 40.194 38.000 0.167 0.000 1.285 81 I HN 0.509 nan 8.210 nan 0.000 0.436 82 S N 2.269 118.014 115.700 0.076 0.000 2.548 82 S HA 0.323 4.793 4.470 0.000 0.000 0.276 82 S C -0.442 174.196 174.600 0.063 0.000 1.129 82 S CA -0.674 57.563 58.200 0.062 0.000 0.931 82 S CB 1.455 64.694 63.200 0.065 0.000 1.068 82 S HN 0.770 nan 8.310 nan 0.000 0.480 83 D N 2.171 122.599 120.400 0.047 0.000 2.398 83 D HA 0.141 4.782 4.640 0.000 0.000 0.210 83 D C 0.001 176.323 176.300 0.037 0.000 1.094 83 D CA -0.038 53.987 54.000 0.042 0.000 0.839 83 D CB 0.207 41.026 40.800 0.031 0.000 0.963 83 D HN 0.272 nan 8.370 nan 0.000 0.506 84 V N 2.241 122.177 119.914 0.036 0.000 2.387 84 V HA 0.252 4.372 4.120 0.000 0.000 0.260 84 V C -2.029 174.084 176.094 0.031 0.000 1.054 84 V CA -1.410 60.907 62.300 0.029 0.000 0.967 84 V CB 0.592 32.429 31.823 0.024 0.000 1.036 84 V HN 0.045 nan 8.190 nan 0.000 0.481 85 P HA 0.202 nan 4.420 nan 0.000 0.267 85 P C 1.127 178.434 177.300 0.012 0.000 1.200 85 P CA 1.290 64.403 63.100 0.021 0.000 0.772 85 P CB 0.706 32.415 31.700 0.015 0.000 0.855 86 G N 1.054 109.856 108.800 0.003 0.000 2.328 86 G HA2 -0.316 3.644 3.960 0.000 0.000 0.256 86 G HA3 -0.316 3.644 3.960 0.000 0.000 0.256 86 G C 0.333 175.233 174.900 -0.001 0.000 1.014 86 G CA 0.173 45.270 45.100 -0.005 0.000 0.620 86 G HN 0.649 nan 8.290 nan 0.000 0.530 87 E N 1.380 121.588 120.200 0.013 0.000 2.384 87 E HA 0.422 4.772 4.350 0.000 0.000 0.266 87 E C -0.274 176.341 176.600 0.024 0.000 1.012 87 E CA 0.267 56.679 56.400 0.020 0.000 0.901 87 E CB 0.291 30.009 29.700 0.029 0.000 0.967 87 E HN 0.152 nan 8.360 nan 0.000 0.435 88 T N 5.769 120.337 114.554 0.023 0.000 2.767 88 T HA 0.424 4.775 4.350 0.000 0.000 0.284 88 T C -0.084 174.646 174.700 0.050 0.000 0.973 88 T CA -0.507 61.610 62.100 0.029 0.000 0.996 88 T CB 0.131 69.010 68.868 0.018 0.000 0.927 88 T HN 0.436 nan 8.240 nan 0.000 0.456 89 I N -0.123 120.495 120.570 0.080 0.000 2.608 89 I HA 0.873 5.043 4.170 0.000 0.000 0.295 89 I C -0.495 175.674 176.117 0.087 0.000 1.049 89 I CA -0.718 60.627 61.300 0.074 0.000 1.063 89 I CB 2.394 40.444 38.000 0.083 0.000 1.248 89 I HN 0.384 nan 8.210 nan 0.000 0.424 90 S N 2.867 118.601 115.700 0.057 0.000 2.632 90 S HA 0.946 5.417 4.470 0.000 0.000 0.289 90 S C -0.786 173.834 174.600 0.034 0.000 1.115 90 S CA -0.706 57.534 58.200 0.065 0.000 0.889 90 S CB 2.022 65.270 63.200 0.079 0.000 1.116 90 S HN 1.012 nan 8.310 nan 0.000 0.486 91 A N 0.715 123.565 122.820 0.051 0.000 2.455 91 A HA 0.936 5.257 4.320 0.000 0.000 0.300 91 A C -0.986 176.624 177.584 0.044 0.000 1.040 91 A CA -0.613 51.442 52.037 0.030 0.000 0.697 91 A CB 1.420 20.446 19.000 0.043 0.000 1.265 91 A HN 1.240 nan 8.150 nan 0.000 0.407 92 A N 1.740 124.599 122.820 0.066 0.000 2.539 92 A HA 0.810 5.130 4.320 0.000 0.000 0.296 92 A C -1.348 176.261 177.584 0.041 0.000 1.073 92 A CA -0.379 51.693 52.037 0.058 0.000 0.700 92 A CB 1.146 20.206 19.000 0.099 0.000 1.296 92 A HN 0.750 nan 8.150 nan 0.000 0.405 93 I N 1.854 122.428 120.570 0.007 0.000 2.498 93 I HA 0.527 4.697 4.170 0.000 0.000 0.290 93 I C 0.060 176.178 176.117 0.001 0.000 1.032 93 I CA -0.120 61.180 61.300 0.000 0.000 1.073 93 I CB 2.018 39.998 38.000 -0.032 0.000 1.251 93 I HN 0.857 nan 8.210 nan 0.000 0.426 94 S N 5.484 121.186 115.700 0.004 0.000 2.542 94 S HA 0.836 5.306 4.470 0.000 0.000 0.293 94 S C -0.983 173.614 174.600 -0.005 0.000 1.089 94 S CA -0.661 57.534 58.200 -0.009 0.000 0.961 94 S CB 2.465 65.653 63.200 -0.019 0.000 1.062 94 S HN 0.233 nan 8.310 nan 0.000 0.483 95 V N 1.659 121.562 119.914 -0.018 0.000 2.443 95 V HA 0.744 4.864 4.120 0.000 0.000 0.293 95 V C 0.110 176.172 176.094 -0.053 0.000 1.021 95 V CA -0.620 61.675 62.300 -0.009 0.000 0.848 95 V CB 1.156 32.982 31.823 0.005 0.000 0.998 95 V HN 1.216 nan 8.190 nan 0.000 0.424 96 A N 6.682 129.455 122.820 -0.078 0.000 2.289 96 A HA 0.836 5.156 4.320 0.000 0.000 0.298 96 A C -0.467 177.007 177.584 -0.182 0.000 1.208 96 A CA -0.316 51.553 52.037 -0.280 0.000 0.845 96 A CB 0.239 18.900 19.000 -0.566 0.000 1.125 96 A HN 0.787 nan 8.150 nan 0.000 0.517 97 I N 5.032 125.492 120.570 -0.184 0.000 2.377 97 I HA 0.347 4.517 4.170 0.000 0.000 0.293 97 I C -2.019 174.137 176.117 0.065 0.000 0.987 97 I CA -2.237 59.066 61.300 0.005 0.000 1.185 97 I CB 2.334 40.331 38.000 -0.003 0.000 1.341 97 I HN 0.500 nan 8.210 nan 0.000 0.455 98 P HA 0.200 nan 4.420 nan 0.000 0.276 98 P C -0.348 177.039 177.300 0.146 0.000 1.244 98 P CA -0.500 62.845 63.100 0.408 0.000 0.801 98 P CB 1.516 33.364 31.700 0.247 0.000 1.006 99 K N -0.165 120.309 120.400 0.124 0.000 2.116 99 K HA -0.033 4.288 4.320 0.000 0.000 0.203 99 K C 0.759 177.357 176.600 -0.003 0.000 1.052 99 K CA 0.804 57.119 56.287 0.047 0.000 0.952 99 K CB -0.090 32.439 32.500 0.049 0.000 0.729 99 K HN 0.513 nan 8.250 nan 0.000 0.446 100 D N 1.563 121.936 120.400 -0.046 0.000 2.352 100 D HA -0.006 4.634 4.640 0.000 0.000 0.245 100 D C 0.479 176.704 176.300 -0.125 0.000 1.224 100 D CA 0.126 54.058 54.000 -0.114 0.000 0.879 100 D CB 0.904 41.577 40.800 -0.212 0.000 1.057 100 D HN -0.176 nan 8.370 nan 0.000 0.491 101 K N 1.716 122.067 120.400 -0.082 0.000 2.442 101 K HA -0.067 4.253 4.320 0.000 0.000 0.198 101 K C 1.693 178.238 176.600 -0.091 0.000 1.042 101 K CA 0.347 56.594 56.287 -0.067 0.000 0.958 101 K CB -0.210 32.267 32.500 -0.039 0.000 0.766 101 K HN 0.452 nan 8.250 nan 0.000 0.474 102 S N -0.111 115.511 115.700 -0.129 0.000 2.489 102 S HA 0.047 4.517 4.470 0.000 0.000 0.228 102 S C 1.092 175.576 174.600 -0.193 0.000 0.995 102 S CA -0.112 58.009 58.200 -0.132 0.000 0.934 102 S CB -0.253 62.871 63.200 -0.126 0.000 0.771 102 S HN 0.088 nan 8.310 nan 0.000 0.522 103 L N 1.970 123.001 121.223 -0.320 0.000 2.439 103 L HA 0.401 4.741 4.340 0.000 0.000 0.261 103 L C 0.951 177.672 176.870 -0.249 0.000 1.153 103 L CA -1.239 53.288 54.840 -0.523 0.000 0.808 103 L CB 0.534 41.873 42.059 -1.201 0.000 1.126 103 L HN 0.415 nan 8.230 nan 0.000 0.460 104 C N -0.517 118.715 119.300 -0.113 0.000 2.403 104 C HA 0.788 5.248 4.460 0.000 0.000 0.361 104 C C 0.763 175.910 174.990 0.263 0.000 1.274 104 C CA -0.768 58.312 59.018 0.103 0.000 2.433 104 C CB 0.236 28.075 27.740 0.164 0.000 2.323 104 C HN 0.837 nan 8.230 nan 0.000 0.614 105 G N -0.266 108.683 108.800 0.248 0.000 2.477 105 G HA2 0.564 4.524 3.960 0.000 0.000 0.304 105 G HA3 0.564 4.524 3.960 0.000 0.000 0.304 105 G C -1.380 173.719 174.900 0.332 0.000 1.175 105 G CA -0.523 44.770 45.100 0.323 0.000 0.907 105 G HN 0.910 nan 8.290 nan 0.000 0.509 106 L N 0.363 121.804 121.223 0.363 0.000 2.362 106 L HA 0.656 4.996 4.340 0.000 0.000 0.275 106 L C -0.641 176.312 176.870 0.138 0.000 0.998 106 L CA -0.701 54.296 54.840 0.262 0.000 0.820 106 L CB 1.697 43.974 42.059 0.363 0.000 1.270 106 L HN 0.407 nan 8.230 nan 0.000 0.415 107 I N 5.631 126.259 120.570 0.096 0.000 2.378 107 I HA 0.429 4.600 4.170 0.000 0.000 0.291 107 I C -0.443 175.701 176.117 0.047 0.000 0.992 107 I CA -0.419 60.917 61.300 0.059 0.000 1.154 107 I CB 1.557 39.589 38.000 0.053 0.000 1.315 107 I HN 0.468 nan 8.210 nan 0.000 0.448 108 M N 5.888 125.510 119.600 0.036 0.000 2.598 108 M HA 0.468 4.948 4.480 0.000 0.000 0.317 108 M C -0.462 175.863 176.300 0.042 0.000 1.179 108 M CA -0.484 54.837 55.300 0.036 0.000 0.936 108 M CB 2.124 34.742 32.600 0.029 0.000 1.713 108 M HN 0.525 nan 8.290 nan 0.000 0.460 109 E N 2.179 122.413 120.200 0.057 0.000 2.317 109 E HA 0.498 4.848 4.350 0.000 0.000 0.270 109 E C -2.359 174.327 176.600 0.144 0.000 0.885 109 E CA -0.369 56.073 56.400 0.070 0.000 0.760 109 E CB 3.008 32.730 29.700 0.036 0.000 1.227 109 E HN 0.633 nan 8.360 nan 0.000 0.434 110 Y N 1.936 122.228 120.300 -0.014 0.000 2.521 110 Y HA 0.324 4.874 4.550 0.000 0.000 0.332 110 Y C -1.647 174.248 175.900 -0.008 0.000 1.121 110 Y CA -0.545 57.547 58.100 -0.014 0.000 1.037 110 Y CB 1.250 39.702 38.460 -0.013 0.000 1.330 110 Y HN 0.620 nan 8.280 nan 0.000 0.452 111 E N 3.723 123.469 120.200 -0.757 0.000 2.433 111 E HA 0.837 5.187 4.350 0.000 0.000 0.278 111 E C -1.121 175.049 176.600 -0.716 0.000 0.976 111 E CA -0.708 55.383 56.400 -0.516 0.000 0.793 111 E CB 2.124 31.679 29.700 -0.243 0.000 1.311 111 E HN 1.115 nan 8.360 nan 0.000 0.460 112 G N 0.505 109.096 108.800 -0.349 0.000 2.315 112 G HA2 0.231 4.191 3.960 0.000 0.000 0.294 112 G HA3 0.231 4.191 3.960 0.000 0.000 0.294 112 G C -1.482 173.378 174.900 -0.067 0.000 1.300 112 G CA -0.987 43.976 45.100 -0.228 0.000 0.843 112 G HN 0.308 nan 8.290 nan 0.000 0.527 113 K N 0.627 121.012 120.400 -0.025 0.000 2.187 113 K HA 0.464 4.784 4.320 0.000 0.000 0.242 113 K C 0.032 176.654 176.600 0.036 0.000 1.179 113 K CA -0.046 56.248 56.287 0.012 0.000 1.097 113 K CB -0.347 32.159 32.500 0.010 0.000 1.634 113 K HN 0.789 nan 8.250 nan 0.000 0.335 114 C N -2.037 117.294 119.300 0.051 0.000 3.316 114 C HA 0.600 5.060 4.460 0.000 0.000 0.360 114 C C 0.246 175.275 174.990 0.065 0.000 1.560 114 C CA -1.176 57.883 59.018 0.068 0.000 1.229 114 C CB 1.044 28.852 27.740 0.113 0.000 1.823 114 C HN 0.561 nan 8.230 nan 0.000 0.440 115 S N 0.315 116.051 115.700 0.060 0.000 2.632 115 S HA 0.294 4.764 4.470 0.000 0.000 0.267 115 S C 0.839 175.476 174.600 0.061 0.000 1.276 115 S CA 0.097 58.327 58.200 0.050 0.000 0.998 115 S CB 0.971 64.192 63.200 0.035 0.000 0.953 115 S HN 1.127 nan 8.310 nan 0.000 0.547 116 K N 0.757 121.188 120.400 0.051 0.000 2.103 116 K HA -0.175 4.145 4.320 0.000 0.000 0.207 116 K C 1.351 177.978 176.600 0.045 0.000 1.048 116 K CA 1.534 57.852 56.287 0.051 0.000 0.930 116 K CB -0.209 32.315 32.500 0.040 0.000 0.716 116 K HN 0.547 nan 8.250 nan 0.000 0.444 117 K N 0.853 121.273 120.400 0.033 0.000 2.103 117 K HA -0.052 4.268 4.320 0.000 0.000 0.204 117 K C 1.811 178.421 176.600 0.017 0.000 1.052 117 K CA 1.461 57.760 56.287 0.020 0.000 0.945 117 K CB 0.004 32.511 32.500 0.012 0.000 0.722 117 K HN 0.315 nan 8.250 nan 0.000 0.443 118 E N 0.427 120.646 120.200 0.031 0.000 2.107 118 E HA -0.079 4.271 4.350 0.000 0.000 0.191 118 E C 2.025 178.642 176.600 0.028 0.000 0.982 118 E CA 0.933 57.348 56.400 0.024 0.000 0.809 118 E CB -0.132 29.597 29.700 0.048 0.000 0.756 118 E HN 0.324 nan 8.360 nan 0.000 0.459 119 A N 1.597 124.482 122.820 0.108 0.000 1.873 119 A HA -0.246 4.075 4.320 0.000 0.000 0.215 119 A C 2.081 179.713 177.584 0.080 0.000 1.186 119 A CA 1.609 53.772 52.037 0.210 0.000 0.616 119 A CB -0.437 18.712 19.000 0.247 0.000 0.823 119 A HN 0.216 nan 8.150 nan 0.000 0.442 120 E N -0.426 119.801 120.200 0.045 0.000 2.106 120 E HA -0.241 4.110 4.350 0.000 0.000 0.192 120 E C 2.005 178.585 176.600 -0.033 0.000 0.984 120 E CA 1.499 57.905 56.400 0.011 0.000 0.806 120 E CB -0.051 29.655 29.700 0.010 0.000 0.750 120 E HN 0.471 nan 8.360 nan 0.000 0.458 121 K N -0.016 120.357 120.400 -0.045 0.000 2.057 121 K HA -0.106 4.214 4.320 0.000 0.000 0.207 121 K C 1.917 178.446 176.600 -0.118 0.000 1.049 121 K CA 2.125 58.372 56.287 -0.067 0.000 0.931 121 K CB -0.454 32.012 32.500 -0.056 0.000 0.714 121 K HN 0.046 nan 8.250 nan 0.000 0.440 122 T N -0.160 114.274 114.554 -0.200 0.000 2.777 122 T HA -0.097 4.253 4.350 0.000 0.000 0.266 122 T C 1.742 176.267 174.700 -0.291 0.000 1.040 122 T CA 1.262 63.150 62.100 -0.353 0.000 1.141 122 T CB -0.322 68.064 68.868 -0.802 0.000 0.868 122 T HN 0.080 nan 8.240 nan 0.000 0.444 123 V N 1.526 121.322 119.914 -0.197 0.000 2.515 123 V HA -0.130 3.990 4.120 0.000 0.000 0.250 123 V C 2.507 178.565 176.094 -0.059 0.000 1.058 123 V CA 1.602 63.859 62.300 -0.072 0.000 1.064 123 V CB -0.407 31.433 31.823 0.028 0.000 0.675 123 V HN 0.374 nan 8.190 nan 0.000 0.461 124 R N -0.356 120.105 120.500 -0.066 0.000 2.092 124 R HA -0.173 4.167 4.340 0.000 0.000 0.231 124 R C 2.264 178.525 176.300 -0.065 0.000 1.119 124 R CA 1.662 57.726 56.100 -0.060 0.000 0.970 124 R CB -0.287 29.980 30.300 -0.055 0.000 0.864 124 R HN 0.535 nan 8.270 nan 0.000 0.440 125 E N 1.076 121.229 120.200 -0.078 0.000 2.077 125 E HA -0.153 4.197 4.350 0.000 0.000 0.193 125 E C 1.863 178.429 176.600 -0.057 0.000 0.989 125 E CA 1.479 57.837 56.400 -0.070 0.000 0.800 125 E CB -0.059 29.587 29.700 -0.089 0.000 0.746 125 E HN 0.185 nan 8.360 nan 0.000 0.452 126 M N -0.291 119.269 119.600 -0.066 0.000 2.202 126 M HA -0.152 4.328 4.480 0.000 0.000 0.262 126 M C 2.223 178.516 176.300 -0.011 0.000 1.063 126 M CA 1.620 56.897 55.300 -0.038 0.000 1.097 126 M CB -0.192 32.388 32.600 -0.033 0.000 1.382 126 M HN 0.245 nan 8.290 nan 0.000 0.413 127 A N 0.160 122.969 122.820 -0.019 0.000 1.897 127 A HA -0.161 4.159 4.320 0.000 0.000 0.215 127 A C 2.140 179.721 177.584 -0.005 0.000 1.181 127 A CA 1.665 53.696 52.037 -0.011 0.000 0.620 127 A CB -0.553 18.412 19.000 -0.057 0.000 0.821 127 A HN 0.429 nan 8.150 nan 0.000 0.443 128 K N -0.155 120.227 120.400 -0.030 0.000 2.063 128 K HA -0.115 4.205 4.320 0.000 0.000 0.208 128 K C 1.774 178.406 176.600 0.053 0.000 1.048 128 K CA 1.691 57.974 56.287 -0.007 0.000 0.928 128 K CB -0.326 32.162 32.500 -0.021 0.000 0.713 128 K HN 0.514 nan 8.250 nan 0.000 0.442 129 I N 0.417 121.003 120.570 0.027 0.000 2.286 129 I HA -0.185 3.986 4.170 0.000 0.000 0.248 129 I C 2.436 178.573 176.117 0.034 0.000 1.115 129 I CA 1.287 62.600 61.300 0.022 0.000 1.392 129 I CB -0.578 37.420 38.000 -0.004 0.000 1.065 129 I HN 0.378 nan 8.210 nan 0.000 0.418 130 G N 0.628 109.463 108.800 0.059 0.000 2.440 130 G HA2 -0.258 3.702 3.960 0.000 0.000 0.218 130 G HA3 -0.258 3.702 3.960 0.000 0.000 0.218 130 G C 1.510 176.444 174.900 0.057 0.000 1.154 130 G CA 0.551 45.681 45.100 0.049 0.000 0.767 130 G HN 0.197 nan 8.290 nan 0.000 0.552 131 F N 1.316 121.221 119.950 -0.075 0.000 2.186 131 F HA 0.099 4.626 4.527 0.001 0.000 0.299 131 F C 2.744 178.504 175.800 -0.066 0.000 1.090 131 F CA 1.089 59.061 58.000 -0.046 0.000 1.307 131 F CB -0.249 38.802 39.000 0.083 0.000 1.019 131 F HN 0.255 nan 8.300 nan 0.000 0.489 132 E N -0.433 119.838 120.200 0.120 0.000 2.077 132 E HA -0.246 4.104 4.350 0.000 0.000 0.193 132 E C 2.202 178.776 176.600 -0.044 0.000 0.989 132 E CA 1.453 57.880 56.400 0.044 0.000 0.800 132 E CB -0.318 29.405 29.700 0.038 0.000 0.746 132 E HN 0.399 nan 8.360 nan 0.000 0.452 133 M N 0.085 119.635 119.600 -0.084 0.000 2.358 133 M HA -0.121 4.359 4.480 0.000 0.000 0.264 133 M C 1.886 178.045 176.300 -0.235 0.000 1.064 133 M CA 1.311 56.532 55.300 -0.132 0.000 1.093 133 M CB -0.028 32.497 32.600 -0.125 0.000 1.401 133 M HN -0.041 nan 8.290 nan 0.000 0.440 134 R N -0.429 119.830 120.500 -0.402 0.000 2.290 134 R HA 0.160 4.501 4.340 0.000 0.000 0.197 134 R C 1.067 177.111 176.300 -0.426 0.000 0.913 134 R CA 0.489 56.167 56.100 -0.704 0.000 1.040 134 R CB 0.324 29.609 30.300 -1.692 0.000 0.992 134 R HN 0.496 nan 8.270 nan 0.000 0.500 135 G N 0.844 109.542 108.800 -0.170 0.000 2.198 135 G HA2 -0.210 3.750 3.960 0.000 0.000 0.260 135 G HA3 -0.210 3.750 3.960 0.000 0.000 0.260 135 G C -0.669 174.364 174.900 0.223 0.000 1.025 135 G CA -0.090 45.030 45.100 0.034 0.000 0.769 135 G HN 0.150 nan 8.290 nan 0.000 0.507 136 W N 0.748 121.978 121.300 -0.116 0.000 2.417 136 W HA 0.587 5.246 4.660 -0.001 0.000 0.317 136 W C 0.604 177.186 176.519 0.105 0.000 1.121 136 W CA -1.833 55.420 57.345 -0.153 0.000 1.208 136 W CB 0.546 29.623 29.460 -0.638 0.000 1.253 136 W HN 0.215 nan 8.180 nan 0.000 0.533 137 E N 2.240 122.627 120.200 0.311 0.000 2.324 137 E HA 0.118 4.468 4.350 0.000 0.000 0.271 137 E C -0.481 176.369 176.600 0.416 0.000 1.028 137 E CA -0.557 56.009 56.400 0.275 0.000 0.890 137 E CB 0.822 30.606 29.700 0.140 0.000 1.004 137 E HN 0.143 nan 8.360 nan 0.000 0.431 138 L N 3.528 124.950 121.223 0.333 0.000 2.305 138 L HA 0.098 4.439 4.340 0.000 0.000 0.281 138 L C 0.535 177.430 176.870 0.042 0.000 1.085 138 L CA 0.428 55.342 54.840 0.123 0.000 0.813 138 L CB 1.158 43.180 42.059 -0.061 0.000 1.157 138 L HN 0.532 nan 8.230 nan 0.000 0.436 139 D N 3.483 123.883 120.400 -0.000 0.000 2.214 139 D HA 0.071 4.711 4.640 0.000 0.000 0.217 139 D C 0.204 176.479 176.300 -0.041 0.000 0.973 139 D CA 1.070 55.069 54.000 -0.002 0.000 0.880 139 D CB 0.417 41.223 40.800 0.010 0.000 1.031 139 D HN 0.656 nan 8.370 nan 0.000 0.468 140 R N -1.300 119.150 120.500 -0.083 0.000 2.741 140 R HA 0.493 4.833 4.340 0.000 0.000 0.276 140 R C -1.618 174.608 176.300 -0.123 0.000 1.028 140 R CA -0.811 55.238 56.100 -0.085 0.000 0.865 140 R CB 0.370 30.641 30.300 -0.049 0.000 1.268 140 R HN -0.004 nan 8.270 nan 0.000 0.475 141 I N 1.411 121.920 120.570 -0.102 0.000 2.418 141 I HA 0.332 4.502 4.170 0.000 0.000 0.287 141 I C -0.390 175.690 176.117 -0.062 0.000 1.008 141 I CA -0.966 60.272 61.300 -0.103 0.000 1.104 141 I CB 2.101 40.034 38.000 -0.112 0.000 1.264 141 I HN 0.480 nan 8.210 nan 0.000 0.438 142 E N 4.840 125.011 120.200 -0.048 0.000 2.216 142 E HA 0.565 4.915 4.350 0.000 0.000 0.279 142 E C -0.738 175.846 176.600 -0.025 0.000 0.997 142 E CA -0.226 56.156 56.400 -0.029 0.000 0.817 142 E CB 2.302 31.990 29.700 -0.019 0.000 1.096 142 E HN 0.696 nan 8.360 nan 0.000 0.393 143 S N 2.329 118.017 115.700 -0.020 0.000 2.570 143 S HA 0.739 5.209 4.470 0.000 0.000 0.270 143 S C -0.650 173.944 174.600 -0.010 0.000 1.149 143 S CA -0.899 57.292 58.200 -0.015 0.000 0.837 143 S CB 1.670 64.859 63.200 -0.017 0.000 1.124 143 S HN 0.506 nan 8.310 nan 0.000 0.465 144 I N 0.405 120.970 120.570 -0.008 0.000 2.994 144 I HA 0.842 5.012 4.170 0.000 0.000 0.306 144 I C -1.389 174.728 176.117 0.000 0.000 1.195 144 I CA -0.823 60.474 61.300 -0.006 0.000 1.001 144 I CB 1.981 39.974 38.000 -0.012 0.000 1.244 144 I HN 1.266 nan 8.210 nan 0.000 0.437 145 A N 4.822 127.647 122.820 0.008 0.000 2.610 145 A HA 0.813 5.133 4.320 0.000 0.000 0.291 145 A C -2.068 175.533 177.584 0.028 0.000 1.086 145 A CA -0.487 51.563 52.037 0.022 0.000 0.677 145 A CB 1.902 20.924 19.000 0.037 0.000 1.278 145 A HN 0.726 nan 8.150 nan 0.000 0.414 146 V N 0.313 120.252 119.914 0.042 0.000 3.087 146 V HA 0.797 4.918 4.120 0.000 0.000 0.306 146 V C -1.422 174.717 176.094 0.075 0.000 1.187 146 V CA -0.164 62.169 62.300 0.056 0.000 0.999 146 V CB 2.101 33.962 31.823 0.062 0.000 1.049 146 V HN 1.288 nan 8.190 nan 0.000 0.431 147 E N 3.529 123.780 120.200 0.085 0.000 2.343 147 E HA 0.677 5.027 4.350 0.000 0.000 0.270 147 E C -1.689 174.998 176.600 0.145 0.000 0.895 147 E CA -0.855 55.604 56.400 0.098 0.000 0.767 147 E CB 2.513 32.252 29.700 0.064 0.000 1.248 147 E HN 0.832 nan 8.360 nan 0.000 0.440 148 H N 0.167 119.258 119.070 0.035 0.000 2.771 148 H HA 0.372 4.929 4.556 0.000 0.000 0.361 148 H C -1.489 173.856 175.328 0.028 0.000 1.108 148 H CA -0.464 55.603 56.048 0.033 0.000 1.201 148 H CB 2.438 32.225 29.762 0.042 0.000 1.681 148 H HN 0.495 nan 8.280 nan 0.000 0.534 149 T N 5.162 119.471 114.554 -0.409 0.000 2.853 149 T HA 0.212 4.563 4.350 0.000 0.000 0.317 149 T C -0.320 174.211 174.700 -0.280 0.000 1.059 149 T CA -0.623 61.342 62.100 -0.225 0.000 0.954 149 T CB 0.208 68.980 68.868 -0.160 0.000 0.994 149 T HN 0.389 nan 8.240 nan 0.000 0.479 150 V N 4.738 124.641 119.914 -0.019 0.000 2.584 150 V HA -0.039 4.081 4.120 0.000 0.000 0.303 150 V C 1.410 177.518 176.094 0.023 0.000 1.035 150 V CA 0.722 63.077 62.300 0.091 0.000 1.172 150 V CB 0.111 32.003 31.823 0.115 0.000 0.896 150 V HN 0.898 nan 8.190 nan 0.000 0.486 151 E N 3.475 123.706 120.200 0.051 0.000 2.057 151 E HA -0.024 4.327 4.350 0.000 0.000 0.191 151 E C 1.551 178.174 176.600 0.038 0.000 0.959 151 E CA 0.600 57.016 56.400 0.026 0.000 0.828 151 E CB 0.212 29.931 29.700 0.032 0.000 0.800 151 E HN 0.581 nan 8.360 nan 0.000 0.460 152 K N -0.375 120.058 120.400 0.056 0.000 2.485 152 K HA 0.330 4.651 4.320 0.000 0.000 0.200 152 K C -0.619 176.013 176.600 0.054 0.000 1.344 152 K CA 0.183 56.497 56.287 0.045 0.000 0.948 152 K CB 1.018 33.540 32.500 0.035 0.000 1.454 152 K HN 0.019 nan 8.250 nan 0.000 0.502 153 L N 0.673 121.938 121.223 0.070 0.000 2.639 153 L HA 0.672 5.012 4.340 0.000 0.000 0.264 153 L C -1.159 175.758 176.870 0.078 0.000 0.948 153 L CA -0.505 54.375 54.840 0.067 0.000 0.912 153 L CB 1.684 43.769 42.059 0.044 0.000 1.294 153 L HN 0.270 nan 8.230 nan 0.000 0.412 154 G N 2.056 110.908 108.800 0.087 0.000 2.733 154 G HA2 0.663 4.623 3.960 0.000 0.000 0.288 154 G HA3 0.663 4.623 3.960 0.000 0.000 0.288 154 G C -1.974 172.890 174.900 -0.060 0.000 1.373 154 G CA -0.602 44.480 45.100 -0.028 0.000 0.895 154 G HN 0.707 nan 8.290 nan 0.000 0.479 155 C N 0.208 119.382 119.300 -0.210 0.000 2.551 155 C HA 0.838 5.298 4.460 0.000 0.000 0.332 155 C C 0.109 175.071 174.990 -0.046 0.000 1.139 155 C CA -0.034 58.971 59.018 -0.021 0.000 1.328 155 C CB 0.242 28.033 27.740 0.085 0.000 1.903 155 C HN 1.282 nan 8.230 nan 0.000 0.459 156 A N 4.819 127.696 122.820 0.094 0.000 2.292 156 A HA 0.836 5.156 4.320 0.000 0.000 0.319 156 A C -1.104 176.634 177.584 0.257 0.000 1.206 156 A CA -0.315 51.800 52.037 0.130 0.000 0.835 156 A CB 0.567 19.642 19.000 0.125 0.000 1.164 156 A HN 1.355 nan 8.150 nan 0.000 0.505 157 F N 2.202 122.176 119.950 0.040 0.000 2.561 157 F HA 0.693 5.220 4.527 0.000 0.000 0.313 157 F C -0.276 175.547 175.800 0.038 0.000 1.126 157 F CA -0.394 57.641 58.000 0.059 0.000 0.918 157 F CB 1.791 40.736 39.000 -0.091 0.000 1.199 157 F HN 0.805 nan 8.300 nan 0.000 0.444 158 A N 4.341 126.765 122.820 -0.660 0.000 2.422 158 A HA 0.991 5.311 4.320 0.000 0.000 0.302 158 A C -1.622 175.533 177.584 -0.714 0.000 1.041 158 A CA -0.022 51.684 52.037 -0.552 0.000 0.708 158 A CB 1.250 20.139 19.000 -0.186 0.000 1.257 158 A HN 1.662 nan 8.150 nan 0.000 0.414 159 A N 0.576 123.076 122.820 -0.534 0.000 2.593 159 A HA 0.960 5.281 4.320 0.000 0.000 0.290 159 A C -0.617 176.924 177.584 -0.071 0.000 1.126 159 A CA -0.065 51.820 52.037 -0.254 0.000 0.695 159 A CB 1.270 20.122 19.000 -0.247 0.000 1.290 159 A HN 2.492 nan 8.150 nan 0.000 0.414 160 A N 0.212 123.046 122.820 0.023 0.000 2.340 160 A HA 0.747 5.067 4.320 0.000 0.000 0.297 160 A C -0.095 177.533 177.584 0.073 0.000 1.195 160 A CA 0.227 52.286 52.037 0.037 0.000 0.769 160 A CB 0.469 19.491 19.000 0.038 0.000 1.163 160 A HN 2.286 nan 8.150 nan 0.000 0.472 161 A N 3.362 126.219 122.820 0.061 0.000 2.260 161 A HA 0.670 4.990 4.320 0.000 0.000 0.308 161 A C -0.284 177.350 177.584 0.084 0.000 1.254 161 A CA -0.326 51.755 52.037 0.073 0.000 0.874 161 A CB 0.151 19.166 19.000 0.025 0.000 1.153 161 A HN 0.822 nan 8.150 nan 0.000 0.527 162 L N 2.993 124.283 121.223 0.111 0.000 2.292 162 L HA 0.470 4.810 4.340 0.000 0.000 0.284 162 L C 0.115 177.101 176.870 0.195 0.000 1.065 162 L CA -0.308 54.584 54.840 0.088 0.000 0.806 162 L CB 1.009 43.093 42.059 0.042 0.000 1.175 162 L HN 0.894 nan 8.230 nan 0.000 0.431 163 W N 2.166 123.322 121.300 -0.241 0.000 3.305 163 W HA 0.406 5.066 4.660 0.000 0.000 0.398 163 W C -1.646 174.523 176.519 -0.583 0.000 1.077 163 W CA -0.643 56.524 57.345 -0.297 0.000 1.137 163 W CB 1.920 31.354 29.460 -0.042 0.000 1.501 163 W HN 0.143 nan 8.180 nan 0.000 0.612 164 Y N 2.295 122.361 120.300 -0.390 0.000 2.446 164 Y HA 0.377 4.927 4.550 0.000 0.000 0.345 164 Y C 0.487 176.309 175.900 -0.129 0.000 0.984 164 Y CA -0.858 57.043 58.100 -0.331 0.000 1.058 164 Y CB 1.732 39.857 38.460 -0.558 0.000 1.220 164 Y HN -0.153 nan 8.280 nan 0.000 0.455 165 K N 0.000 120.442 120.400 0.070 0.000 2.780 165 K HA 0.000 4.320 4.320 0.000 0.000 0.191 165 K CA 0.000 56.329 56.287 0.070 0.000 0.838 165 K CB 0.000 32.531 32.500 0.051 0.000 1.064 165 K HN 0.000 nan 8.250 nan 0.000 0.543