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 1ke7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRXXXX XXXVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFXXXXXXXX XXVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.263 176.300 -0.062 0.000 1.140 1 M CA 0.000 55.095 55.300 -0.342 0.000 0.988 1 M CB 0.000 32.355 32.600 -0.408 0.000 1.302 2 E N 0.828 121.001 120.200 -0.045 0.000 2.204 2 E HA -0.058 4.292 4.350 0.001 0.000 0.195 2 E C 0.749 177.319 176.600 -0.050 0.000 0.990 2 E CA 1.637 58.014 56.400 -0.037 0.000 0.821 2 E CB -0.498 29.180 29.700 -0.036 0.000 0.750 2 E HN 0.703 nan 8.360 nan 0.000 0.477 3 N N -0.294 118.372 118.700 -0.057 0.000 2.521 3 N HA 0.014 4.755 4.740 0.001 0.000 0.188 3 N C -0.606 174.618 175.510 -0.478 0.000 1.146 3 N CA -0.010 52.891 53.050 -0.247 0.000 0.893 3 N CB 0.208 38.504 38.487 -0.318 0.000 0.975 3 N HN -0.016 nan 8.380 nan 0.000 0.451 4 F N 0.610 120.482 119.950 -0.130 0.000 2.520 4 F HA 0.283 4.811 4.527 0.001 0.000 0.322 4 F C 0.162 175.893 175.800 -0.114 0.000 1.103 4 F CA -1.042 56.887 58.000 -0.120 0.000 0.926 4 F CB 1.656 40.571 39.000 -0.142 0.000 1.154 4 F HN -0.202 nan 8.300 nan 0.000 0.453 5 Q N 4.404 124.239 119.800 0.059 0.000 2.430 5 Q HA 0.264 4.605 4.340 0.001 0.000 0.245 5 Q C -0.854 175.158 176.000 0.021 0.000 1.021 5 Q CA -0.648 55.161 55.803 0.010 0.000 0.867 5 Q CB 0.622 29.348 28.738 -0.019 0.000 1.210 5 Q HN 0.576 nan 8.270 nan 0.000 0.487 6 K N 2.534 122.930 120.400 -0.007 0.000 2.451 6 K HA 0.019 4.340 4.320 0.001 0.000 0.280 6 K C 0.400 177.015 176.600 0.025 0.000 1.020 6 K CA -0.243 56.040 56.287 -0.006 0.000 1.008 6 K CB 1.248 33.681 32.500 -0.111 0.000 0.917 6 K HN 0.451 nan 8.250 nan 0.000 0.478 7 V N 2.630 122.570 119.914 0.043 0.000 2.484 7 V HA -0.022 4.099 4.120 0.001 0.000 0.236 7 V C 0.427 176.560 176.094 0.066 0.000 1.062 7 V CA 1.084 63.401 62.300 0.028 0.000 1.081 7 V CB 0.003 31.814 31.823 -0.020 0.000 0.751 7 V HN 0.753 nan 8.190 nan 0.000 0.484 8 E N -0.520 119.738 120.200 0.096 0.000 2.429 8 E HA 0.364 4.715 4.350 0.001 0.000 0.276 8 E C -1.064 175.628 176.600 0.153 0.000 0.953 8 E CA -0.911 55.556 56.400 0.111 0.000 0.787 8 E CB 2.159 31.902 29.700 0.072 0.000 1.307 8 E HN -0.050 nan 8.360 nan 0.000 0.458 9 K N 2.778 123.224 120.400 0.076 0.000 2.267 9 K HA 0.172 4.492 4.320 0.001 0.000 0.282 9 K C 0.523 177.066 176.600 -0.094 0.000 1.078 9 K CA -0.212 56.002 56.287 -0.121 0.000 0.903 9 K CB 0.455 32.862 32.500 -0.156 0.000 1.111 9 K HN 0.500 nan 8.250 nan 0.000 0.475 10 I N 2.262 122.776 120.570 -0.093 0.000 2.546 10 I HA -0.009 4.162 4.170 0.001 0.000 0.255 10 I C 1.190 177.266 176.117 -0.068 0.000 1.163 10 I CA 0.905 62.191 61.300 -0.023 0.000 1.457 10 I CB -1.149 36.877 38.000 0.044 0.000 1.092 10 I HN 0.826 nan 8.210 nan 0.000 0.434 11 G N 0.483 109.200 108.800 -0.138 0.000 2.345 11 G HA2 0.081 4.042 3.960 0.001 0.000 0.310 11 G HA3 0.081 4.042 3.960 0.001 0.000 0.310 11 G C -1.306 173.511 174.900 -0.137 0.000 1.476 11 G CA -0.897 44.133 45.100 -0.118 0.000 0.978 11 G HN 0.004 nan 8.290 nan 0.000 0.656 12 E N -0.116 120.018 120.200 -0.110 0.000 2.229 12 E HA 0.553 4.904 4.350 0.001 0.000 0.283 12 E C 0.927 177.482 176.600 -0.076 0.000 1.030 12 E CA 0.737 57.079 56.400 -0.097 0.000 0.836 12 E CB 1.437 31.086 29.700 -0.084 0.000 1.068 12 E HN 0.835 nan 8.360 nan 0.000 0.401 13 G N 1.071 109.835 108.800 -0.060 0.000 2.568 13 G HA2 0.174 4.135 3.960 0.001 0.000 0.293 13 G HA3 0.174 4.135 3.960 0.001 0.000 0.293 13 G C 0.599 175.459 174.900 -0.068 0.000 1.347 13 G CA -0.446 44.632 45.100 -0.037 0.000 1.039 13 G HN 0.484 nan 8.290 nan 0.000 0.523 14 T N -0.685 113.828 114.554 -0.067 0.000 2.985 14 T HA -0.014 4.336 4.350 0.001 0.000 0.266 14 T C 0.931 175.321 174.700 -0.517 0.000 1.076 14 T CA 1.372 63.303 62.100 -0.281 0.000 1.135 14 T CB -0.213 68.463 68.868 -0.320 0.000 0.890 14 T HN 0.427 nan 8.240 nan 0.000 0.480 15 Y N 0.408 120.673 120.300 -0.058 0.000 2.641 15 Y HA 0.556 5.107 4.550 0.002 0.000 0.248 15 Y C 1.091 176.908 175.900 -0.138 0.000 1.170 15 Y CA -0.629 57.397 58.100 -0.123 0.000 1.201 15 Y CB 1.013 39.395 38.460 -0.130 0.000 1.232 15 Y HN 0.270 nan 8.280 nan 0.000 0.537 16 G N -0.726 108.083 108.800 0.015 0.000 2.337 16 G HA2 0.321 4.282 3.960 0.001 0.000 0.298 16 G HA3 0.321 4.282 3.960 0.001 0.000 0.298 16 G C -1.964 172.935 174.900 -0.003 0.000 1.335 16 G CA -0.981 44.118 45.100 -0.001 0.000 0.875 16 G HN -0.172 nan 8.290 nan 0.000 0.579 17 V N -0.198 119.721 119.914 0.008 0.000 2.567 17 V HA 0.605 4.726 4.120 0.001 0.000 0.289 17 V C 0.348 176.403 176.094 -0.065 0.000 1.049 17 V CA -0.596 61.655 62.300 -0.081 0.000 0.969 17 V CB 1.436 33.191 31.823 -0.113 0.000 0.995 17 V HN 0.688 nan 8.190 nan 0.000 0.471 18 V N 4.808 124.608 119.914 -0.190 0.000 2.459 18 V HA 0.514 4.635 4.120 0.001 0.000 0.295 18 V C -1.009 174.958 176.094 -0.213 0.000 1.029 18 V CA -0.647 61.616 62.300 -0.061 0.000 0.874 18 V CB 1.331 33.149 31.823 -0.008 0.000 0.985 18 V HN 0.740 nan 8.190 nan 0.000 0.438 19 Y N 2.169 122.511 120.300 0.072 0.000 2.485 19 Y HA 0.491 5.042 4.550 0.002 0.000 0.345 19 Y C 0.217 176.151 175.900 0.057 0.000 0.998 19 Y CA -1.071 57.063 58.100 0.056 0.000 1.059 19 Y CB 1.716 40.197 38.460 0.034 0.000 1.234 19 Y HN 0.489 nan 8.280 nan 0.000 0.461 20 K N 2.125 122.634 120.400 0.183 0.000 2.297 20 K HA 0.751 5.072 4.320 0.001 0.000 0.286 20 K C -1.026 175.576 176.600 0.004 0.000 1.053 20 K CA -0.119 56.172 56.287 0.006 0.000 0.940 20 K CB 0.302 32.730 32.500 -0.121 0.000 1.019 20 K HN 0.837 nan 8.250 nan 0.000 0.475 21 A N 4.341 127.149 122.820 -0.021 0.000 2.498 21 A HA 0.504 4.825 4.320 0.001 0.000 0.298 21 A C -1.338 176.281 177.584 0.058 0.000 1.075 21 A CA -0.930 51.139 52.037 0.053 0.000 0.714 21 A CB 1.437 20.513 19.000 0.127 0.000 1.299 21 A HN 0.846 nan 8.150 nan 0.000 0.407 22 R N 1.776 122.316 120.500 0.066 0.000 2.387 22 R HA 0.236 4.577 4.340 0.001 0.000 0.314 22 R C -0.842 175.450 176.300 -0.013 0.000 0.958 22 R CA -0.607 55.502 56.100 0.015 0.000 0.846 22 R CB 0.753 31.033 30.300 -0.034 0.000 1.147 22 R HN 0.791 nan 8.270 nan 0.000 0.447 23 N N 4.224 122.878 118.700 -0.077 0.000 2.406 23 N HA -0.036 4.705 4.740 0.001 0.000 0.269 23 N C 0.146 175.481 175.510 -0.291 0.000 1.210 23 N CA 0.403 53.228 53.050 -0.374 0.000 0.966 23 N CB 0.763 39.099 38.487 -0.253 0.000 1.293 23 N HN 0.642 nan 8.380 nan 0.000 0.491 24 K N 1.925 122.133 120.400 -0.321 0.000 2.293 24 K HA -0.218 4.103 4.320 0.001 0.000 0.204 24 K C 1.431 177.928 176.600 -0.171 0.000 1.045 24 K CA 1.061 57.228 56.287 -0.201 0.000 0.933 24 K CB 0.153 32.540 32.500 -0.187 0.000 0.736 24 K HN 0.400 nan 8.250 nan 0.000 0.463 25 L N 0.555 121.652 121.223 -0.211 0.000 2.051 25 L HA -0.103 4.238 4.340 0.001 0.000 0.202 25 L C 2.430 179.234 176.870 -0.110 0.000 1.097 25 L CA 2.135 56.886 54.840 -0.148 0.000 0.762 25 L CB -1.028 40.935 42.059 -0.160 0.000 0.913 25 L HN 0.232 nan 8.230 nan 0.000 0.447 26 T N -2.886 111.601 114.554 -0.112 0.000 2.962 26 T HA 0.115 4.466 4.350 0.001 0.000 0.270 26 T C 1.555 176.222 174.700 -0.056 0.000 1.088 26 T CA 0.832 62.891 62.100 -0.069 0.000 1.127 26 T CB -0.650 68.187 68.868 -0.052 0.000 0.883 26 T HN 0.818 nan 8.240 nan 0.000 0.493 27 G N 2.017 110.773 108.800 -0.073 0.000 2.179 27 G HA2 -0.291 3.670 3.960 0.001 0.000 0.260 27 G HA3 -0.291 3.670 3.960 0.001 0.000 0.260 27 G C -0.101 174.780 174.900 -0.032 0.000 0.977 27 G CA 0.265 45.333 45.100 -0.053 0.000 0.641 27 G HN 1.056 nan 8.290 nan 0.000 0.533 28 E N 0.310 120.497 120.200 -0.022 0.000 2.383 28 E HA 0.491 4.842 4.350 0.001 0.000 0.264 28 E C -0.104 176.502 176.600 0.010 0.000 1.050 28 E CA -0.655 55.750 56.400 0.008 0.000 0.896 28 E CB 1.731 31.449 29.700 0.031 0.000 0.982 28 E HN 0.171 nan 8.360 nan 0.000 0.424 29 V N 3.549 123.464 119.914 0.000 0.000 2.465 29 V HA 0.313 4.434 4.120 0.001 0.000 0.279 29 V C 0.424 176.514 176.094 -0.006 0.000 1.045 29 V CA -0.359 61.897 62.300 -0.073 0.000 0.938 29 V CB 0.852 32.559 31.823 -0.193 0.000 0.986 29 V HN 0.656 nan 8.190 nan 0.000 0.467 30 V N 2.158 122.078 119.914 0.010 0.000 3.156 30 V HA 1.015 5.136 4.120 0.001 0.000 0.310 30 V C -0.250 175.945 176.094 0.168 0.000 1.234 30 V CA -1.041 61.349 62.300 0.149 0.000 1.065 30 V CB 2.072 34.013 31.823 0.196 0.000 1.088 30 V HN 0.990 nan 8.190 nan 0.000 0.451 31 A N 1.779 124.773 122.820 0.290 0.000 2.256 31 A HA 0.787 5.108 4.320 0.001 0.000 0.317 31 A C -0.857 176.867 177.584 0.233 0.000 1.318 31 A CA -0.394 51.834 52.037 0.319 0.000 0.894 31 A CB 0.530 19.749 19.000 0.365 0.000 1.165 31 A HN 1.260 nan 8.150 nan 0.000 0.525 32 L N 2.601 123.919 121.223 0.158 0.000 2.264 32 L HA 0.462 4.803 4.340 0.001 0.000 0.289 32 L C 0.154 177.158 176.870 0.224 0.000 1.044 32 L CA 0.042 54.921 54.840 0.065 0.000 0.807 32 L CB 0.942 42.938 42.059 -0.104 0.000 1.192 32 L HN 0.620 nan 8.230 nan 0.000 0.425 33 K N 5.204 125.740 120.400 0.227 0.000 2.339 33 K HA 0.365 4.686 4.320 0.001 0.000 0.264 33 K C -0.832 175.890 176.600 0.203 0.000 0.986 33 K CA -0.552 55.885 56.287 0.250 0.000 0.866 33 K CB 0.689 33.388 32.500 0.331 0.000 1.103 33 K HN 0.523 nan 8.250 nan 0.000 0.441 34 K N 5.074 125.600 120.400 0.210 0.000 2.284 34 K HA 0.238 4.559 4.320 0.001 0.000 0.287 34 K C -0.099 176.472 176.600 -0.048 0.000 1.081 34 K CA -0.664 55.655 56.287 0.054 0.000 0.910 34 K CB 0.729 33.325 32.500 0.160 0.000 1.088 34 K HN 0.427 nan 8.250 nan 0.000 0.478 35 I N 3.842 124.316 120.570 -0.160 0.000 2.517 35 I HA 0.005 4.176 4.170 0.001 0.000 0.285 35 I C 1.482 177.479 176.117 -0.200 0.000 1.106 35 I CA 0.500 61.692 61.300 -0.180 0.000 1.402 35 I CB -0.218 37.632 38.000 -0.250 0.000 1.399 35 I HN 0.680 nan 8.210 nan 0.000 0.535 45 P HA 0.268 nan 4.420 nan 0.000 0.267 45 P C 0.966 178.272 177.300 0.010 0.000 1.200 45 P CA 0.078 63.201 63.100 0.037 0.000 0.772 45 P CB 0.737 32.469 31.700 0.053 0.000 0.855 46 S N 0.265 115.974 115.700 0.014 0.000 2.406 46 S HA -0.111 4.360 4.470 0.001 0.000 0.228 46 S C 1.705 176.293 174.600 -0.020 0.000 1.020 46 S CA 1.517 59.720 58.200 0.006 0.000 0.965 46 S CB -0.508 62.703 63.200 0.019 0.000 0.798 46 S HN 0.600 nan 8.310 nan 0.000 0.488 47 T N 2.636 117.177 114.554 -0.023 0.000 2.708 47 T HA -0.069 4.282 4.350 0.001 0.000 0.266 47 T C 2.215 176.857 174.700 -0.097 0.000 1.037 47 T CA 1.298 63.370 62.100 -0.047 0.000 1.146 47 T CB -0.555 68.291 68.868 -0.037 0.000 0.865 47 T HN 0.475 nan 8.240 nan 0.000 0.435 48 A N 1.791 124.543 122.820 -0.114 0.000 1.883 48 A HA -0.076 4.245 4.320 0.001 0.000 0.217 48 A C 2.267 179.732 177.584 -0.199 0.000 1.186 48 A CA 1.212 53.107 52.037 -0.237 0.000 0.624 48 A CB -0.768 18.151 19.000 -0.135 0.000 0.822 48 A HN 0.385 nan 8.150 nan 0.000 0.444 49 I N 0.025 120.521 120.570 -0.124 0.000 2.151 49 I HA -0.281 3.890 4.170 0.001 0.000 0.243 49 I C 2.629 178.696 176.117 -0.083 0.000 1.080 49 I CA 1.875 63.108 61.300 -0.111 0.000 1.339 49 I CB -1.360 36.590 38.000 -0.082 0.000 1.039 49 I HN 0.412 nan 8.210 nan 0.000 0.409 50 R N 0.307 120.766 120.500 -0.067 0.000 2.066 50 R HA -0.134 4.206 4.340 0.001 0.000 0.232 50 R C 2.117 178.376 176.300 -0.068 0.000 1.131 50 R CA 0.924 56.995 56.100 -0.049 0.000 0.955 50 R CB -0.279 30.000 30.300 -0.035 0.000 0.851 50 R HN 0.393 nan 8.270 nan 0.000 0.432 51 E N 0.943 121.078 120.200 -0.108 0.000 2.051 51 E HA -0.157 4.194 4.350 0.001 0.000 0.192 51 E C 2.107 178.623 176.600 -0.140 0.000 0.991 51 E CA 0.983 57.305 56.400 -0.129 0.000 0.799 51 E CB -0.141 29.441 29.700 -0.196 0.000 0.748 51 E HN 0.247 nan 8.360 nan 0.000 0.449 52 I N 1.293 121.753 120.570 -0.184 0.000 2.286 52 I HA -0.188 3.983 4.170 0.001 0.000 0.248 52 I C 2.272 178.334 176.117 -0.090 0.000 1.115 52 I CA 0.964 62.164 61.300 -0.167 0.000 1.392 52 I CB -1.261 36.637 38.000 -0.170 0.000 1.065 52 I HN -0.044 nan 8.210 nan 0.000 0.418 53 S N 1.098 116.759 115.700 -0.065 0.000 2.370 53 S HA -0.128 4.343 4.470 0.001 0.000 0.226 53 S C 2.094 176.692 174.600 -0.002 0.000 1.033 53 S CA 1.154 59.338 58.200 -0.027 0.000 1.011 53 S CB -0.364 62.827 63.200 -0.016 0.000 0.852 53 S HN 0.393 nan 8.310 nan 0.000 0.457 54 L N 1.014 122.236 121.223 -0.001 0.000 2.201 54 L HA -0.045 4.295 4.340 0.001 0.000 0.212 54 L C 2.065 178.974 176.870 0.065 0.000 1.105 54 L CA 0.756 55.613 54.840 0.029 0.000 0.775 54 L CB -0.578 41.495 42.059 0.023 0.000 0.913 54 L HN 0.293 nan 8.230 nan 0.000 0.440 55 L N 0.423 121.681 121.223 0.058 0.000 2.131 55 L HA -0.190 4.150 4.340 0.001 0.000 0.210 55 L C 2.455 179.442 176.870 0.194 0.000 1.092 55 L CA 1.255 56.184 54.840 0.148 0.000 0.759 55 L CB -0.543 41.537 42.059 0.036 0.000 0.903 55 L HN 0.404 nan 8.230 nan 0.000 0.435 56 K N -0.701 119.758 120.400 0.098 0.000 2.525 56 K HA -0.055 4.266 4.320 0.001 0.000 0.192 56 K C 1.129 177.790 176.600 0.102 0.000 1.029 56 K CA 0.595 56.941 56.287 0.097 0.000 1.029 56 K CB 0.085 32.604 32.500 0.032 0.000 0.814 56 K HN 0.243 nan 8.250 nan 0.000 0.503 57 E N 1.078 121.343 120.200 0.107 0.000 2.400 57 E HA 0.099 4.450 4.350 0.001 0.000 0.195 57 E C 0.347 177.018 176.600 0.119 0.000 1.012 57 E CA 0.137 56.596 56.400 0.098 0.000 0.875 57 E CB 0.229 29.981 29.700 0.088 0.000 0.859 57 E HN 0.348 nan 8.360 nan 0.000 0.498 58 L N 3.223 124.534 121.223 0.147 0.000 2.385 58 L HA 0.124 4.464 4.340 0.001 0.000 0.281 58 L C -0.034 176.899 176.870 0.105 0.000 1.106 58 L CA 0.062 54.996 54.840 0.157 0.000 0.856 58 L CB 0.024 42.175 42.059 0.154 0.000 1.186 58 L HN -0.167 nan 8.230 nan 0.000 0.453 59 N N 3.030 121.767 118.700 0.062 0.000 2.399 59 N HA 0.430 5.170 4.740 0.001 0.000 0.284 59 N C -1.208 174.084 175.510 -0.365 0.000 1.025 59 N CA -0.681 52.314 53.050 -0.092 0.000 0.885 59 N CB 2.344 40.812 38.487 -0.030 0.000 1.339 59 N HN 0.562 nan 8.380 nan 0.000 0.487 60 H N 1.219 119.961 119.070 -0.547 0.000 3.038 60 H HA 0.270 4.826 4.556 0.001 0.000 0.362 60 H C -2.005 173.087 175.328 -0.394 0.000 1.167 60 H CA -1.088 54.534 56.048 -0.710 0.000 1.197 60 H CB 2.273 31.295 29.762 -1.234 0.000 1.840 60 H HN 0.220 nan 8.280 nan 0.000 0.540 61 P HA -0.093 nan 4.420 nan 0.000 0.223 61 P C -0.290 176.921 177.300 -0.148 0.000 1.144 61 P CA 1.134 64.031 63.100 -0.339 0.000 0.783 61 P CB 0.309 31.783 31.700 -0.376 0.000 0.771 62 N N -0.705 118.028 118.700 0.055 0.000 2.273 62 N HA 0.163 4.903 4.740 0.001 0.000 0.231 62 N C -0.292 175.188 175.510 -0.049 0.000 1.134 62 N CA -0.162 52.910 53.050 0.037 0.000 0.856 62 N CB 0.369 38.893 38.487 0.061 0.000 1.068 62 N HN 0.051 nan 8.380 nan 0.000 0.510 63 I N 1.258 121.774 120.570 -0.090 0.000 2.498 63 I HA 0.243 4.414 4.170 0.001 0.000 0.290 63 I C 0.013 176.100 176.117 -0.051 0.000 1.032 63 I CA -0.954 60.235 61.300 -0.185 0.000 1.073 63 I CB 1.851 39.584 38.000 -0.446 0.000 1.251 63 I HN -0.253 nan 8.210 nan 0.000 0.426 64 V N 5.938 125.897 119.914 0.075 0.000 2.450 64 V HA -0.020 4.101 4.120 0.001 0.000 0.281 64 V C 0.716 177.024 176.094 0.356 0.000 1.019 64 V CA -0.262 62.137 62.300 0.164 0.000 1.062 64 V CB 0.211 32.099 31.823 0.108 0.000 0.979 64 V HN 0.641 nan 8.190 nan 0.000 0.477 65 K N 5.277 125.831 120.400 0.257 0.000 2.447 65 K HA 0.114 4.435 4.320 0.001 0.000 0.281 65 K C -0.638 176.187 176.600 0.375 0.000 1.031 65 K CA -0.110 56.344 56.287 0.278 0.000 1.019 65 K CB 0.471 33.058 32.500 0.146 0.000 0.918 65 K HN 0.508 nan 8.250 nan 0.000 0.476 66 L N 7.212 128.637 121.223 0.336 0.000 2.312 66 L HA 0.198 4.539 4.340 0.001 0.000 0.287 66 L C 0.232 177.091 176.870 -0.018 0.000 1.091 66 L CA 0.353 55.214 54.840 0.035 0.000 0.846 66 L CB 0.019 42.061 42.059 -0.029 0.000 1.219 66 L HN 0.888 nan 8.230 nan 0.000 0.439 67 L N 2.612 123.811 121.223 -0.040 0.000 2.023 67 L HA 0.093 4.433 4.340 0.001 0.000 0.205 67 L C 0.353 177.211 176.870 -0.020 0.000 1.073 67 L CA 0.948 55.790 54.840 0.003 0.000 0.745 67 L CB -0.181 41.905 42.059 0.045 0.000 0.900 67 L HN 0.598 nan 8.230 nan 0.000 0.435 68 D N -1.991 118.367 120.400 -0.069 0.000 2.570 68 D HA 0.449 5.090 4.640 0.001 0.000 0.244 68 D C -1.251 174.994 176.300 -0.092 0.000 1.178 68 D CA -0.240 53.737 54.000 -0.039 0.000 0.881 68 D CB 3.569 44.389 40.800 0.035 0.000 1.453 68 D HN -0.360 nan 8.370 nan 0.000 0.447 69 V N 1.874 121.766 119.914 -0.035 0.000 2.409 69 V HA 0.414 4.534 4.120 0.001 0.000 0.290 69 V C -0.160 175.967 176.094 0.054 0.000 1.017 69 V CA -0.583 61.702 62.300 -0.026 0.000 0.841 69 V CB 1.505 33.309 31.823 -0.032 0.000 1.003 69 V HN 0.369 nan 8.190 nan 0.000 0.426 70 I N 4.665 125.295 120.570 0.100 0.000 2.328 70 I HA 0.379 4.549 4.170 0.001 0.000 0.287 70 I C -0.006 176.268 176.117 0.262 0.000 1.012 70 I CA -0.229 61.177 61.300 0.177 0.000 1.195 70 I CB 0.677 38.789 38.000 0.186 0.000 1.350 70 I HN 0.671 nan 8.210 nan 0.000 0.464 71 H N 6.526 125.652 119.070 0.094 0.000 2.697 71 H HA 0.403 4.960 4.556 0.001 0.000 0.270 71 H C -0.836 174.538 175.328 0.077 0.000 1.188 71 H CA -0.462 55.630 56.048 0.074 0.000 1.322 71 H CB 0.653 30.441 29.762 0.043 0.000 1.405 71 H HN 0.687 nan 8.280 nan 0.000 0.502 72 T N 0.595 115.231 114.554 0.137 0.000 2.906 72 T HA 0.153 4.503 4.350 0.001 0.000 0.295 72 T C 0.284 175.014 174.700 0.051 0.000 1.075 72 T CA -1.030 61.089 62.100 0.031 0.000 1.005 72 T CB 1.897 70.812 68.868 0.078 0.000 1.136 72 T HN 0.680 nan 8.240 nan 0.000 0.498 73 E N 1.266 121.467 120.200 0.002 0.000 2.294 73 E HA -0.342 4.008 4.350 0.001 0.000 0.228 73 E C -0.056 176.561 176.600 0.028 0.000 1.253 73 E CA 0.790 57.201 56.400 0.017 0.000 0.716 73 E CB -1.476 28.253 29.700 0.048 0.000 1.184 73 E HN 0.756 nan 8.360 nan 0.000 0.374 74 N N -1.080 117.624 118.700 0.008 0.000 2.753 74 N HA -0.196 4.544 4.740 0.001 0.000 0.251 74 N C -0.703 174.875 175.510 0.112 0.000 1.097 74 N CA 1.970 55.065 53.050 0.076 0.000 0.786 74 N CB -0.622 37.894 38.487 0.048 0.000 1.137 74 N HN 0.478 nan 8.380 nan 0.000 0.566 75 K N 0.120 120.587 120.400 0.112 0.000 2.221 75 K HA 0.622 4.943 4.320 0.001 0.000 0.243 75 K C -0.421 176.185 176.600 0.011 0.000 0.968 75 K CA -0.779 55.504 56.287 -0.008 0.000 0.846 75 K CB 1.906 34.363 32.500 -0.071 0.000 1.141 75 K HN -0.037 nan 8.250 nan 0.000 0.434 76 L N 2.287 123.374 121.223 -0.228 0.000 2.381 76 L HA 0.431 4.772 4.340 0.001 0.000 0.274 76 L C -1.901 174.754 176.870 -0.359 0.000 0.988 76 L CA -0.351 54.386 54.840 -0.171 0.000 0.824 76 L CB 0.911 42.890 42.059 -0.134 0.000 1.263 76 L HN 0.488 nan 8.230 nan 0.000 0.410 77 Y N 5.125 125.418 120.300 -0.012 0.000 2.391 77 Y HA 0.613 5.164 4.550 0.001 0.000 0.341 77 Y C -0.626 175.211 175.900 -0.104 0.000 0.965 77 Y CA -0.715 57.348 58.100 -0.061 0.000 1.067 77 Y CB 1.895 40.291 38.460 -0.107 0.000 1.199 77 Y HN 0.362 nan 8.280 nan 0.000 0.450 78 L N 4.362 125.597 121.223 0.019 0.000 2.296 78 L HA 0.637 4.978 4.340 0.001 0.000 0.286 78 L C -0.886 175.823 176.870 -0.267 0.000 1.023 78 L CA -1.152 53.569 54.840 -0.197 0.000 0.812 78 L CB 1.489 43.402 42.059 -0.242 0.000 1.223 78 L HN 0.335 nan 8.230 nan 0.000 0.421 79 V N 3.800 123.498 119.914 -0.361 0.000 2.328 79 V HA 0.413 4.533 4.120 0.001 0.000 0.278 79 V C -0.271 175.654 176.094 -0.281 0.000 1.021 79 V CA -0.307 61.855 62.300 -0.229 0.000 0.838 79 V CB 0.960 32.715 31.823 -0.114 0.000 0.999 79 V HN 0.404 nan 8.190 nan 0.000 0.447 80 F N 2.165 122.151 119.950 0.061 0.000 2.541 80 F HA 0.504 5.032 4.527 0.002 0.000 0.331 80 F C 0.856 176.725 175.800 0.115 0.000 1.057 80 F CA -0.971 57.080 58.000 0.085 0.000 0.975 80 F CB 1.244 40.290 39.000 0.077 0.000 1.246 80 F HN 0.604 nan 8.300 nan 0.000 0.484 81 E N 0.787 121.186 120.200 0.331 0.000 2.404 81 E HA 0.156 4.507 4.350 0.001 0.000 0.261 81 E C -1.442 175.307 176.600 0.249 0.000 1.074 81 E CA -0.387 56.155 56.400 0.238 0.000 0.917 81 E CB 0.928 30.729 29.700 0.169 0.000 0.965 81 E HN 0.473 nan 8.360 nan 0.000 0.433 82 F N 2.676 122.665 119.950 0.065 0.000 2.420 82 F HA 0.454 4.982 4.527 0.001 0.000 0.342 82 F C -1.453 174.329 175.800 -0.031 0.000 1.113 82 F CA -0.903 57.100 58.000 0.005 0.000 1.059 82 F CB 0.864 39.846 39.000 -0.030 0.000 1.128 82 F HN 0.391 nan 8.300 nan 0.000 0.475 83 L N 5.799 126.498 121.223 -0.873 0.000 2.381 83 L HA 0.345 4.685 4.340 0.001 0.000 0.268 83 L C 0.367 176.631 176.870 -1.010 0.000 0.997 83 L CA -0.446 54.020 54.840 -0.623 0.000 0.818 83 L CB 1.918 43.791 42.059 -0.310 0.000 1.310 83 L HN 0.638 nan 8.230 nan 0.000 0.416 84 H N -0.424 118.342 119.070 -0.506 0.000 2.462 84 H HA 0.109 4.666 4.556 0.001 0.000 0.292 84 H C 0.075 175.283 175.328 -0.199 0.000 1.049 84 H CA 0.892 56.761 56.048 -0.299 0.000 1.334 84 H CB 0.290 30.021 29.762 -0.052 0.000 1.404 84 H HN 0.470 nan 8.280 nan 0.000 0.544 85 Q N 0.561 120.303 119.800 -0.097 0.000 2.416 85 Q HA 0.224 4.565 4.340 0.001 0.000 0.281 85 Q C -1.550 174.387 176.000 -0.105 0.000 1.067 85 Q CA -1.087 54.675 55.803 -0.067 0.000 0.809 85 Q CB 2.068 30.791 28.738 -0.025 0.000 1.418 85 Q HN 0.278 nan 8.270 nan 0.000 0.411 86 D N 1.019 121.381 120.400 -0.062 0.000 2.326 86 D HA 0.147 4.787 4.640 0.001 0.000 0.248 86 D C 0.502 176.798 176.300 -0.006 0.000 1.001 86 D CA -0.710 53.248 54.000 -0.070 0.000 0.961 86 D CB 0.898 41.657 40.800 -0.067 0.000 1.183 86 D HN 0.468 nan 8.370 nan 0.000 0.502 87 L N 0.363 121.573 121.223 -0.022 0.000 2.131 87 L HA -0.078 4.263 4.340 0.001 0.000 0.210 87 L C 2.001 178.943 176.870 0.120 0.000 1.092 87 L CA 1.859 56.742 54.840 0.072 0.000 0.759 87 L CB -0.825 41.236 42.059 0.004 0.000 0.903 87 L HN 0.561 nan 8.230 nan 0.000 0.435 88 K N 0.406 120.839 120.400 0.055 0.000 2.009 88 K HA -0.262 4.059 4.320 0.001 0.000 0.210 88 K C 2.262 178.908 176.600 0.078 0.000 1.049 88 K CA 2.140 58.463 56.287 0.061 0.000 0.929 88 K CB -0.407 32.110 32.500 0.029 0.000 0.714 88 K HN 0.349 nan 8.250 nan 0.000 0.440 89 K N -0.834 119.615 120.400 0.081 0.000 2.097 89 K HA -0.151 4.170 4.320 0.001 0.000 0.206 89 K C 2.173 178.861 176.600 0.147 0.000 1.049 89 K CA 1.502 57.844 56.287 0.092 0.000 0.933 89 K CB -0.354 32.194 32.500 0.080 0.000 0.717 89 K HN 0.263 nan 8.250 nan 0.000 0.442 90 F N 1.132 121.095 119.950 0.022 0.000 2.171 90 F HA -0.184 4.345 4.527 0.002 0.000 0.300 90 F C 2.080 177.914 175.800 0.058 0.000 1.090 90 F CA 1.271 59.297 58.000 0.043 0.000 1.293 90 F CB 0.045 39.083 39.000 0.063 0.000 1.013 90 F HN 0.006 nan 8.300 nan 0.000 0.486 91 M N -0.051 119.538 119.600 -0.018 0.000 2.175 91 M HA -0.209 4.272 4.480 0.001 0.000 0.264 91 M C 1.565 177.809 176.300 -0.093 0.000 1.063 91 M CA 1.537 56.773 55.300 -0.106 0.000 1.119 91 M CB -0.516 32.095 32.600 0.019 0.000 1.377 91 M HN 0.047 nan 8.290 nan 0.000 0.415 92 D N 0.688 121.073 120.400 -0.025 0.000 2.144 92 D HA -0.079 4.562 4.640 0.001 0.000 0.199 92 D C 1.925 178.204 176.300 -0.035 0.000 0.984 92 D CA 1.523 55.516 54.000 -0.011 0.000 0.834 92 D CB -0.141 40.671 40.800 0.020 0.000 0.955 92 D HN 0.328 nan 8.370 nan 0.000 0.465 93 A N 0.030 122.821 122.820 -0.047 0.000 2.066 93 A HA -0.028 4.293 4.320 0.001 0.000 0.218 93 A C 2.004 179.523 177.584 -0.108 0.000 1.157 93 A CA 0.975 52.986 52.037 -0.043 0.000 0.670 93 A CB 0.045 19.057 19.000 0.020 0.000 0.804 93 A HN 0.107 nan 8.150 nan 0.000 0.453 94 S N -0.556 115.012 115.700 -0.219 0.000 2.568 94 S HA 0.406 4.876 4.470 0.001 0.000 0.232 94 S C 1.745 176.264 174.600 -0.135 0.000 0.975 94 S CA 0.285 58.346 58.200 -0.232 0.000 0.949 94 S CB 0.315 63.244 63.200 -0.451 0.000 0.829 94 S HN 0.708 nan 8.310 nan 0.000 0.479 95 A N 2.108 124.873 122.820 -0.092 0.000 1.958 95 A HA -0.128 4.193 4.320 0.001 0.000 0.221 95 A C 1.912 179.469 177.584 -0.045 0.000 1.178 95 A CA 1.415 53.419 52.037 -0.056 0.000 0.642 95 A CB -0.661 18.319 19.000 -0.033 0.000 0.816 95 A HN 0.523 nan 8.150 nan 0.000 0.453 96 L N -0.992 120.207 121.223 -0.040 0.000 2.072 96 L HA -0.085 4.256 4.340 0.001 0.000 0.205 96 L C 2.735 179.587 176.870 -0.030 0.000 1.079 96 L CA 1.802 56.625 54.840 -0.029 0.000 0.752 96 L CB -0.626 41.421 42.059 -0.019 0.000 0.906 96 L HN 0.665 nan 8.230 nan 0.000 0.436 97 T N -3.769 110.763 114.554 -0.037 0.000 3.001 97 T HA 0.400 4.750 4.350 0.001 0.000 0.251 97 T C 0.974 175.650 174.700 -0.039 0.000 1.040 97 T CA 0.288 62.368 62.100 -0.032 0.000 0.985 97 T CB 0.545 69.398 68.868 -0.025 0.000 1.011 97 T HN 0.428 nan 8.240 nan 0.000 0.509 98 G N 1.458 110.222 108.800 -0.059 0.000 2.814 98 G HA2 -0.110 3.851 3.960 0.001 0.000 0.677 98 G HA3 -0.110 3.851 3.960 0.001 0.000 0.677 98 G C -0.592 174.266 174.900 -0.069 0.000 1.429 98 G CA -0.544 44.520 45.100 -0.061 0.000 0.868 98 G HN 0.639 nan 8.290 nan 0.000 0.553 99 I N 2.075 122.612 120.570 -0.055 0.000 2.441 99 I HA 0.232 4.402 4.170 0.001 0.000 0.287 99 I C -1.572 174.557 176.117 0.020 0.000 1.049 99 I CA -1.680 59.606 61.300 -0.023 0.000 1.381 99 I CB 1.258 39.284 38.000 0.042 0.000 1.409 99 I HN 0.241 nan 8.210 nan 0.000 0.523 100 P HA -0.062 nan 4.420 nan 0.000 0.265 100 P C 0.568 177.882 177.300 0.024 0.000 1.193 100 P CA -0.268 62.842 63.100 0.016 0.000 0.765 100 P CB 0.609 32.314 31.700 0.010 0.000 0.823 101 L N 7.314 128.556 121.223 0.032 0.000 2.043 101 L HA -0.127 4.214 4.340 0.001 0.000 0.212 101 L C -0.923 175.957 176.870 0.017 0.000 1.075 101 L CA 2.554 57.428 54.840 0.058 0.000 0.752 101 L CB -2.055 40.038 42.059 0.057 0.000 0.891 101 L HN 0.408 nan 8.230 nan 0.000 0.432 102 P HA -0.171 nan 4.420 nan 0.000 0.218 102 P C 1.874 179.123 177.300 -0.085 0.000 1.148 102 P CA 1.135 64.196 63.100 -0.066 0.000 0.822 102 P CB -0.051 31.611 31.700 -0.063 0.000 0.784 103 L N -1.138 120.025 121.223 -0.101 0.000 2.131 103 L HA -0.019 4.322 4.340 0.001 0.000 0.206 103 L C 2.105 178.825 176.870 -0.250 0.000 1.087 103 L CA 1.451 56.140 54.840 -0.252 0.000 0.767 103 L CB -1.008 40.908 42.059 -0.238 0.000 0.917 103 L HN -0.124 nan 8.230 nan 0.000 0.441 104 I N -0.446 120.113 120.570 -0.019 0.000 2.179 104 I HA -0.341 3.830 4.170 0.001 0.000 0.242 104 I C 2.522 178.753 176.117 0.189 0.000 1.088 104 I CA 1.567 62.957 61.300 0.150 0.000 1.357 104 I CB -0.351 37.797 38.000 0.248 0.000 1.051 104 I HN 0.286 nan 8.210 nan 0.000 0.409 105 K N 0.487 120.969 120.400 0.137 0.000 2.057 105 K HA -0.220 4.101 4.320 0.001 0.000 0.207 105 K C 2.369 179.104 176.600 0.226 0.000 1.049 105 K CA 1.821 58.201 56.287 0.154 0.000 0.931 105 K CB -0.111 32.305 32.500 -0.140 0.000 0.714 105 K HN 0.141 nan 8.250 nan 0.000 0.440 106 S N -0.540 115.211 115.700 0.085 0.000 2.356 106 S HA -0.158 4.313 4.470 0.001 0.000 0.223 106 S C 1.907 176.668 174.600 0.268 0.000 1.032 106 S CA 1.007 59.274 58.200 0.110 0.000 1.005 106 S CB -0.369 62.817 63.200 -0.024 0.000 0.867 106 S HN 0.379 nan 8.310 nan 0.000 0.449 107 Y N 1.089 121.459 120.300 0.116 0.000 2.145 107 Y HA 0.019 4.570 4.550 0.001 0.000 0.286 107 Y C 2.321 178.263 175.900 0.070 0.000 1.145 107 Y CA 0.525 58.673 58.100 0.080 0.000 1.148 107 Y CB -1.289 37.223 38.460 0.086 0.000 0.981 107 Y HN 0.291 nan 8.280 nan 0.000 0.507 108 L N -0.777 120.617 121.223 0.284 0.000 2.046 108 L HA -0.216 4.125 4.340 0.001 0.000 0.208 108 L C 2.300 179.228 176.870 0.095 0.000 1.077 108 L CA 1.480 56.420 54.840 0.166 0.000 0.747 108 L CB -1.147 40.995 42.059 0.139 0.000 0.896 108 L HN 0.174 nan 8.230 nan 0.000 0.432 109 F N -0.132 119.772 119.950 -0.077 0.000 2.095 109 F HA -0.303 4.225 4.527 0.001 0.000 0.298 109 F C 2.505 178.160 175.800 -0.241 0.000 1.104 109 F CA 1.921 59.650 58.000 -0.453 0.000 1.232 109 F CB -0.071 38.696 39.000 -0.390 0.000 0.987 109 F HN 0.189 nan 8.300 nan 0.000 0.475 110 Q N 0.232 120.011 119.800 -0.035 0.000 2.084 110 Q HA -0.195 4.146 4.340 0.001 0.000 0.202 110 Q C 2.307 178.216 176.000 -0.152 0.000 0.978 110 Q CA 1.835 57.581 55.803 -0.095 0.000 0.844 110 Q CB -0.320 28.441 28.738 0.039 0.000 0.898 110 Q HN 0.492 nan 8.270 nan 0.000 0.426 111 L N 0.324 121.480 121.223 -0.113 0.000 2.046 111 L HA -0.210 4.130 4.340 0.001 0.000 0.208 111 L C 2.286 179.044 176.870 -0.187 0.000 1.077 111 L CA 0.946 55.705 54.840 -0.135 0.000 0.747 111 L CB -0.364 41.639 42.059 -0.092 0.000 0.896 111 L HN 0.261 nan 8.230 nan 0.000 0.432 112 L N -0.879 120.210 121.223 -0.223 0.000 2.141 112 L HA -0.224 4.117 4.340 0.001 0.000 0.209 112 L C 2.687 179.375 176.870 -0.302 0.000 1.094 112 L CA 1.150 55.842 54.840 -0.247 0.000 0.763 112 L CB -0.372 41.520 42.059 -0.278 0.000 0.908 112 L HN 0.355 nan 8.230 nan 0.000 0.437 113 Q N -0.520 119.055 119.800 -0.375 0.000 2.079 113 Q HA -0.140 4.201 4.340 0.001 0.000 0.200 113 Q C 2.316 178.108 176.000 -0.348 0.000 0.974 113 Q CA 1.414 57.025 55.803 -0.321 0.000 0.840 113 Q CB -0.379 28.201 28.738 -0.263 0.000 0.898 113 Q HN 0.600 nan 8.270 nan 0.000 0.430 114 G N 1.031 109.624 108.800 -0.344 0.000 2.446 114 G HA2 -0.234 3.727 3.960 0.001 0.000 0.217 114 G HA3 -0.234 3.727 3.960 0.001 0.000 0.217 114 G C 1.409 176.101 174.900 -0.347 0.000 1.168 114 G CA 0.563 45.398 45.100 -0.441 0.000 0.771 114 G HN 0.165 nan 8.290 nan 0.000 0.551 115 L N 0.575 121.608 121.223 -0.317 0.000 2.056 115 L HA -0.042 4.298 4.340 0.001 0.000 0.207 115 L C 3.447 180.036 176.870 -0.467 0.000 1.078 115 L CA 0.961 55.527 54.840 -0.456 0.000 0.749 115 L CB -0.476 41.312 42.059 -0.451 0.000 0.901 115 L HN 0.319 nan 8.230 nan 0.000 0.433 116 A N -0.009 122.656 122.820 -0.258 0.000 1.908 116 A HA -0.293 4.028 4.320 0.001 0.000 0.218 116 A C 2.184 179.743 177.584 -0.041 0.000 1.181 116 A CA 1.762 53.737 52.037 -0.103 0.000 0.627 116 A CB -0.874 18.079 19.000 -0.078 0.000 0.818 116 A HN 0.424 nan 8.150 nan 0.000 0.445 117 F N 0.285 120.085 119.950 -0.251 0.000 2.075 117 F HA -0.240 4.288 4.527 0.001 0.000 0.297 117 F C 2.506 178.273 175.800 -0.055 0.000 1.113 117 F CA 1.967 59.857 58.000 -0.183 0.000 1.218 117 F CB -0.567 38.130 39.000 -0.504 0.000 0.984 117 F HN 0.297 nan 8.300 nan 0.000 0.472 118 C N 0.246 119.485 119.300 -0.101 0.000 2.432 118 C HA -0.194 4.267 4.460 0.001 0.000 0.277 118 C C 2.684 177.719 174.990 0.074 0.000 1.249 118 C CA 1.171 60.138 59.018 -0.084 0.000 1.725 118 C CB -1.612 26.114 27.740 -0.023 0.000 2.028 118 C HN 0.537 nan 8.230 nan 0.000 0.477 119 H N 1.306 120.372 119.070 -0.007 0.000 2.421 119 H HA -0.085 4.472 4.556 0.001 0.000 0.298 119 H C 2.518 177.833 175.328 -0.020 0.000 1.087 119 H CA 1.951 58.004 56.048 0.009 0.000 1.330 119 H CB -0.756 29.018 29.762 0.020 0.000 1.388 119 H HN 0.626 nan 8.280 nan 0.000 0.526 120 S N -0.059 115.683 115.700 0.071 0.000 2.447 120 S HA -0.121 4.350 4.470 0.001 0.000 0.233 120 S C 1.235 175.728 174.600 -0.178 0.000 1.006 120 S CA 0.868 59.034 58.200 -0.056 0.000 0.957 120 S CB -0.264 62.874 63.200 -0.103 0.000 0.773 120 S HN 0.474 nan 8.310 nan 0.000 0.507 121 H N 0.930 119.882 119.070 -0.196 0.000 2.517 121 H HA 0.475 5.032 4.556 0.001 0.000 0.282 121 H C 0.353 175.639 175.328 -0.070 0.000 1.023 121 H CA -0.152 55.793 56.048 -0.172 0.000 1.169 121 H CB 0.074 29.674 29.762 -0.271 0.000 1.454 121 H HN 0.293 nan 8.280 nan 0.000 0.556 122 R N -0.837 119.696 120.500 0.054 0.000 3.651 122 R HA -0.117 4.224 4.340 0.001 0.000 0.292 122 R C -1.087 175.265 176.300 0.087 0.000 1.161 122 R CA 0.474 56.603 56.100 0.050 0.000 0.787 122 R CB -2.225 28.082 30.300 0.013 0.000 1.249 122 R HN 0.047 nan 8.270 nan 0.000 0.476 123 V N 1.837 121.835 119.914 0.140 0.000 2.370 123 V HA 0.442 4.563 4.120 0.001 0.000 0.283 123 V C 0.607 176.849 176.094 0.247 0.000 1.023 123 V CA -0.590 61.809 62.300 0.166 0.000 0.857 123 V CB 1.631 33.560 31.823 0.177 0.000 0.985 123 V HN 0.130 nan 8.190 nan 0.000 0.443 124 L N 3.062 124.419 121.223 0.224 0.000 2.334 124 L HA 0.532 4.873 4.340 0.001 0.000 0.270 124 L C 0.989 178.026 176.870 0.279 0.000 1.018 124 L CA -0.675 54.340 54.840 0.292 0.000 0.811 124 L CB 1.590 43.803 42.059 0.255 0.000 1.271 124 L HN 0.718 nan 8.230 nan 0.000 0.443 125 H N 0.699 119.914 119.070 0.241 0.000 2.361 125 H HA 0.130 4.687 4.556 0.001 0.000 0.308 125 H C 0.901 176.325 175.328 0.160 0.000 1.053 125 H CA 1.077 57.239 56.048 0.189 0.000 1.377 125 H CB 0.451 30.311 29.762 0.163 0.000 1.434 125 H HN 0.587 nan 8.280 nan 0.000 0.548 126 R N -1.494 119.211 120.500 0.343 0.000 3.746 126 R HA -0.201 4.140 4.340 0.001 0.000 0.465 126 R C -0.437 175.997 176.300 0.222 0.000 0.725 126 R CA 1.461 57.677 56.100 0.193 0.000 1.545 126 R CB -1.656 28.713 30.300 0.114 0.000 2.197 126 R HN 0.431 nan 8.270 nan 0.000 0.438 127 D N 0.439 121.123 120.400 0.474 0.000 2.908 127 D HA 0.278 4.919 4.640 0.001 0.000 0.361 127 D C -0.513 175.948 176.300 0.268 0.000 1.416 127 D CA -0.211 53.995 54.000 0.342 0.000 0.796 127 D CB 0.389 41.342 40.800 0.254 0.000 1.185 127 D HN 0.096 nan 8.370 nan 0.000 0.451 128 L N 1.794 123.049 121.223 0.053 0.000 2.490 128 L HA 0.192 4.532 4.340 0.001 0.000 0.274 128 L C 0.431 177.162 176.870 -0.232 0.000 1.201 128 L CA 0.677 55.348 54.840 -0.282 0.000 0.869 128 L CB 0.334 42.250 42.059 -0.239 0.000 1.123 128 L HN 0.200 nan 8.230 nan 0.000 0.484 129 K N 2.023 122.216 120.400 -0.344 0.000 2.597 129 K HA 0.363 4.684 4.320 0.001 0.000 0.282 129 K C -2.775 173.596 176.600 -0.382 0.000 0.975 129 K CA -1.533 54.417 56.287 -0.563 0.000 0.867 129 K CB 1.234 33.555 32.500 -0.299 0.000 1.465 129 K HN -0.058 nan 8.250 nan 0.000 0.417 130 P HA -0.250 nan 4.420 nan 0.000 0.218 130 P C 0.734 177.964 177.300 -0.116 0.000 1.152 130 P CA 1.587 64.586 63.100 -0.169 0.000 0.857 130 P CB 0.140 31.801 31.700 -0.065 0.000 0.787 131 Q N -1.129 118.608 119.800 -0.105 0.000 2.226 131 Q HA -0.120 4.221 4.340 0.001 0.000 0.204 131 Q C 1.441 177.388 176.000 -0.088 0.000 0.975 131 Q CA 1.400 57.157 55.803 -0.078 0.000 0.866 131 Q CB -1.124 27.575 28.738 -0.066 0.000 0.915 131 Q HN 0.486 nan 8.270 nan 0.000 0.440 132 N N -0.727 117.909 118.700 -0.106 0.000 2.336 132 N HA 0.124 4.865 4.740 0.001 0.000 0.189 132 N C -0.716 174.722 175.510 -0.120 0.000 1.113 132 N CA -0.138 52.857 53.050 -0.092 0.000 0.858 132 N CB 0.402 38.846 38.487 -0.071 0.000 0.970 132 N HN 0.132 nan 8.380 nan 0.000 0.471 133 L N 2.142 123.280 121.223 -0.143 0.000 2.276 133 L HA 0.443 4.784 4.340 0.001 0.000 0.286 133 L C -0.708 176.060 176.870 -0.170 0.000 1.024 133 L CA -0.466 54.276 54.840 -0.163 0.000 0.826 133 L CB 1.215 43.167 42.059 -0.179 0.000 1.211 133 L HN -0.080 nan 8.230 nan 0.000 0.422 134 L N 5.318 126.434 121.223 -0.178 0.000 2.322 134 L HA 0.645 4.986 4.340 0.001 0.000 0.279 134 L C -0.041 176.693 176.870 -0.226 0.000 1.036 134 L CA -0.645 54.081 54.840 -0.190 0.000 0.807 134 L CB 1.855 43.805 42.059 -0.182 0.000 1.226 134 L HN 0.566 nan 8.230 nan 0.000 0.433 135 I N -0.288 120.143 120.570 -0.232 0.000 2.846 135 I HA 0.670 4.841 4.170 0.001 0.000 0.307 135 I C -0.998 175.020 176.117 -0.165 0.000 1.053 135 I CA -0.709 60.443 61.300 -0.248 0.000 1.050 135 I CB 2.209 39.999 38.000 -0.350 0.000 1.239 135 I HN 0.637 nan 8.210 nan 0.000 0.439 136 N N 0.520 119.148 118.700 -0.120 0.000 2.890 136 N HA 0.376 5.117 4.740 0.001 0.000 0.317 136 N C 0.499 175.965 175.510 -0.075 0.000 1.355 136 N CA -0.107 52.901 53.050 -0.072 0.000 0.803 136 N CB 0.506 38.973 38.487 -0.033 0.000 1.465 136 N HN 0.718 nan 8.380 nan 0.000 0.591 137 T N -3.519 110.999 114.554 -0.060 0.000 3.035 137 T HA 0.015 4.365 4.350 0.001 0.000 0.268 137 T C 0.571 175.253 174.700 -0.030 0.000 1.109 137 T CA 0.728 62.793 62.100 -0.059 0.000 1.119 137 T CB -0.283 68.548 68.868 -0.061 0.000 0.900 137 T HN 0.482 nan 8.240 nan 0.000 0.503 138 E N 1.336 121.525 120.200 -0.018 0.000 2.502 138 E HA 0.199 4.550 4.350 0.001 0.000 0.194 138 E C 1.704 178.309 176.600 0.009 0.000 1.062 138 E CA 0.606 57.003 56.400 -0.005 0.000 0.867 138 E CB -0.330 29.367 29.700 -0.005 0.000 0.888 138 E HN 0.753 nan 8.360 nan 0.000 0.510 139 G N 0.787 109.600 108.800 0.022 0.000 2.159 139 G HA2 -0.233 3.728 3.960 0.001 0.000 0.227 139 G HA3 -0.233 3.728 3.960 0.001 0.000 0.227 139 G C 0.422 175.411 174.900 0.148 0.000 0.986 139 G CA 0.123 45.268 45.100 0.075 0.000 0.651 139 G HN 0.549 nan 8.290 nan 0.000 0.523 140 A N -0.481 122.381 122.820 0.070 0.000 2.264 140 A HA 0.908 5.229 4.320 0.001 0.000 0.304 140 A C -0.075 177.477 177.584 -0.054 0.000 1.100 140 A CA -0.081 51.977 52.037 0.036 0.000 0.839 140 A CB 1.238 20.230 19.000 -0.013 0.000 1.121 140 A HN 1.451 nan 8.150 nan 0.000 0.496 141 I N -0.203 120.296 120.570 -0.119 0.000 2.722 141 I HA 0.537 4.708 4.170 0.001 0.000 0.295 141 I C -1.169 174.844 176.117 -0.172 0.000 1.161 141 I CA -0.574 60.560 61.300 -0.276 0.000 1.032 141 I CB 1.893 39.558 38.000 -0.559 0.000 1.244 141 I HN 0.715 nan 8.210 nan 0.000 0.421 142 K N 6.888 127.187 120.400 -0.167 0.000 2.469 142 K HA 0.552 4.873 4.320 0.001 0.000 0.254 142 K C -1.612 174.924 176.600 -0.106 0.000 0.939 142 K CA -0.823 55.395 56.287 -0.115 0.000 0.812 142 K CB 2.660 35.110 32.500 -0.083 0.000 1.301 142 K HN 0.436 nan 8.250 nan 0.000 0.433 143 L N 2.047 123.225 121.223 -0.076 0.000 2.305 143 L HA 0.457 4.797 4.340 0.001 0.000 0.281 143 L C -0.016 176.915 176.870 0.102 0.000 1.085 143 L CA -0.237 54.589 54.840 -0.025 0.000 0.813 143 L CB 1.289 43.336 42.059 -0.020 0.000 1.157 143 L HN 0.713 nan 8.230 nan 0.000 0.436 144 A N 1.509 124.386 122.820 0.095 0.000 2.337 144 A HA 0.642 4.963 4.320 0.001 0.000 0.331 144 A C -0.006 177.667 177.584 0.147 0.000 1.137 144 A CA -0.365 51.708 52.037 0.060 0.000 0.807 144 A CB 0.939 19.865 19.000 -0.123 0.000 1.250 144 A HN 0.806 nan 8.150 nan 0.000 0.468 145 D N -1.338 118.979 120.400 -0.137 0.000 3.068 145 D HA -0.163 4.478 4.640 0.001 0.000 0.218 145 D C -0.177 175.922 176.300 -0.336 0.000 1.145 145 D CA 1.803 55.669 54.000 -0.222 0.000 0.896 145 D CB -2.129 38.635 40.800 -0.060 0.000 1.105 145 D HN 0.678 nan 8.370 nan 0.000 0.423 146 F N -1.459 118.446 119.950 -0.075 0.000 2.529 146 F HA 0.452 4.979 4.527 0.001 0.000 0.365 146 F C 1.752 177.492 175.800 -0.100 0.000 1.102 146 F CA -0.015 57.940 58.000 -0.075 0.000 1.271 146 F CB 0.575 39.637 39.000 0.103 0.000 1.120 146 F HN 0.044 nan 8.300 nan 0.000 0.579 147 G N 3.009 111.764 108.800 -0.074 0.000 2.189 147 G HA2 -0.327 3.634 3.960 0.001 0.000 0.267 147 G HA3 -0.327 3.634 3.960 0.001 0.000 0.267 147 G C 0.748 175.495 174.900 -0.255 0.000 0.975 147 G CA 0.547 45.586 45.100 -0.102 0.000 0.644 147 G HN 0.751 nan 8.290 nan 0.000 0.537 148 L N -0.071 120.941 121.223 -0.351 0.000 2.109 148 L HA 0.098 4.439 4.340 0.001 0.000 0.207 148 L C 3.309 179.896 176.870 -0.473 0.000 1.086 148 L CA 1.494 56.069 54.840 -0.442 0.000 0.760 148 L CB -0.721 41.085 42.059 -0.421 0.000 0.910 148 L HN 0.407 nan 8.230 nan 0.000 0.437 149 A N 0.838 123.523 122.820 -0.224 0.000 1.892 149 A HA -0.304 4.017 4.320 0.001 0.000 0.218 149 A C 2.703 180.290 177.584 0.005 0.000 1.188 149 A CA 2.608 54.666 52.037 0.034 0.000 0.631 149 A CB -0.859 18.218 19.000 0.129 0.000 0.822 149 A HN 0.408 nan 8.150 nan 0.000 0.447 150 R N -0.843 119.626 120.500 -0.052 0.000 2.115 150 R HA 0.213 4.553 4.340 0.001 0.000 0.230 150 R C 2.503 178.698 176.300 -0.175 0.000 1.111 150 R CA 2.080 58.147 56.100 -0.054 0.000 0.976 150 R CB -1.676 28.602 30.300 -0.038 0.000 0.870 150 R HN 0.962 nan 8.270 nan 0.000 0.445 151 A N -0.450 122.142 122.820 -0.380 0.000 1.930 151 A HA 0.348 4.669 4.320 0.001 0.000 0.217 151 A C 0.649 177.739 177.584 -0.823 0.000 1.175 151 A CA 0.799 52.417 52.037 -0.698 0.000 0.627 151 A CB -0.092 18.272 19.000 -1.059 0.000 0.815 151 A HN 0.467 nan 8.150 nan 0.000 0.443 164 V N 0.493 120.351 119.914 -0.094 0.000 2.585 164 V HA 0.587 4.707 4.120 0.001 0.000 0.296 164 V C 0.820 176.833 176.094 -0.135 0.000 1.035 164 V CA 0.978 63.215 62.300 -0.105 0.000 1.084 164 V CB 1.046 32.819 31.823 -0.082 0.000 0.953 164 V HN 1.130 nan 8.190 nan 0.000 0.483 165 T N 5.139 119.583 114.554 -0.183 0.000 2.814 165 T HA 0.444 4.795 4.350 0.001 0.000 0.297 165 T C 0.616 175.240 174.700 -0.127 0.000 0.956 165 T CA -0.107 61.807 62.100 -0.310 0.000 1.123 165 T CB 0.128 68.751 68.868 -0.409 0.000 0.902 165 T HN 0.717 nan 8.240 nan 0.000 0.528 166 L N 4.078 125.259 121.223 -0.070 0.000 2.766 166 L HA 0.235 4.576 4.340 0.001 0.000 0.242 166 L C 1.447 178.435 176.870 0.195 0.000 1.136 166 L CA -0.434 54.453 54.840 0.080 0.000 0.933 166 L CB 0.029 42.134 42.059 0.076 0.000 1.241 166 L HN 0.654 nan 8.230 nan 0.000 0.522 167 W N 0.056 121.265 121.300 -0.152 0.000 2.341 167 W HA -0.193 4.467 4.660 0.001 0.000 0.283 167 W C 1.509 177.777 176.519 -0.419 0.000 1.215 167 W CA 0.699 57.822 57.345 -0.370 0.000 1.211 167 W CB -1.019 28.014 29.460 -0.712 0.000 1.131 167 W HN 0.237 nan 8.180 nan 0.000 0.552 168 Y N -0.920 119.616 120.300 0.393 0.000 2.507 168 Y HA 0.281 4.832 4.550 0.002 0.000 0.254 168 Y C 1.161 177.287 175.900 0.377 0.000 1.171 168 Y CA -0.888 57.434 58.100 0.370 0.000 1.238 168 Y CB -0.561 38.048 38.460 0.248 0.000 1.148 168 Y HN -0.325 nan 8.280 nan 0.000 0.525 169 R N 1.864 122.563 120.500 0.332 0.000 2.389 169 R HA 0.515 4.856 4.340 0.001 0.000 0.295 169 R C 0.208 176.488 176.300 -0.032 0.000 1.075 169 R CA -0.088 56.104 56.100 0.153 0.000 1.005 169 R CB 0.371 30.706 30.300 0.059 0.000 0.987 169 R HN 0.243 nan 8.270 nan 0.000 0.452 170 A N 6.317 129.001 122.820 -0.228 0.000 2.445 170 A HA 0.232 4.553 4.320 0.001 0.000 0.242 170 A C -1.706 175.544 177.584 -0.557 0.000 1.075 170 A CA -1.326 50.241 52.037 -0.783 0.000 0.777 170 A CB 0.192 18.966 19.000 -0.378 0.000 1.013 170 A HN 0.736 nan 8.150 nan 0.000 0.493 171 P HA -0.230 nan 4.420 nan 0.000 0.216 171 P C 1.352 178.735 177.300 0.138 0.000 1.153 171 P CA 1.743 64.742 63.100 -0.169 0.000 0.858 171 P CB 0.072 31.784 31.700 0.021 0.000 0.789 172 E N 0.059 120.379 120.200 0.199 0.000 2.153 172 E HA -0.164 4.187 4.350 0.001 0.000 0.194 172 E C 1.999 178.706 176.600 0.179 0.000 0.988 172 E CA 1.260 57.866 56.400 0.343 0.000 0.811 172 E CB -1.255 28.660 29.700 0.358 0.000 0.746 172 E HN 0.298 nan 8.360 nan 0.000 0.466 173 I N 0.969 121.576 120.570 0.061 0.000 2.286 173 I HA -0.208 3.963 4.170 0.001 0.000 0.245 173 I C 2.625 178.757 176.117 0.024 0.000 1.104 173 I CA 0.790 62.102 61.300 0.020 0.000 1.397 173 I CB -0.213 37.725 38.000 -0.102 0.000 1.072 173 I HN 0.022 nan 8.210 nan 0.000 0.417 174 L N 0.219 121.443 121.223 0.001 0.000 2.275 174 L HA -0.150 4.191 4.340 0.001 0.000 0.215 174 L C 2.072 178.974 176.870 0.054 0.000 1.119 174 L CA 0.963 55.801 54.840 -0.003 0.000 0.790 174 L CB -0.292 41.730 42.059 -0.061 0.000 0.919 174 L HN 0.294 nan 8.230 nan 0.000 0.443 175 L N -0.585 120.706 121.223 0.112 0.000 2.592 175 L HA 0.181 4.522 4.340 0.001 0.000 0.227 175 L C 1.366 178.306 176.870 0.117 0.000 1.127 175 L CA 0.515 55.448 54.840 0.155 0.000 0.884 175 L CB -0.104 42.063 42.059 0.180 0.000 1.065 175 L HN 0.457 nan 8.230 nan 0.000 0.457 176 G N -0.783 108.073 108.800 0.094 0.000 2.159 176 G HA2 -0.280 3.681 3.960 0.001 0.000 0.227 176 G HA3 -0.280 3.681 3.960 0.001 0.000 0.227 176 G C 0.285 175.233 174.900 0.080 0.000 0.986 176 G CA -0.089 45.055 45.100 0.074 0.000 0.651 176 G HN 0.299 nan 8.290 nan 0.000 0.523 177 C N 2.345 121.718 119.300 0.122 0.000 2.627 177 C HA 0.517 4.978 4.460 0.001 0.000 0.404 177 C C 2.001 177.066 174.990 0.125 0.000 1.340 177 C CA 0.557 59.663 59.018 0.147 0.000 1.758 177 C CB -0.265 27.608 27.740 0.222 0.000 2.501 177 C HN 0.578 nan 8.230 nan 0.000 0.588 178 K N 3.690 124.063 120.400 -0.044 0.000 2.393 178 K HA 0.037 4.358 4.320 0.001 0.000 0.193 178 K C -0.430 175.881 176.600 -0.482 0.000 1.026 178 K CA 0.705 56.844 56.287 -0.246 0.000 1.064 178 K CB 0.075 32.298 32.500 -0.461 0.000 0.833 178 K HN 0.790 nan 8.250 nan 0.000 0.521 179 Y N 2.149 122.427 120.300 -0.037 0.000 2.723 179 Y HA 0.216 4.767 4.550 0.002 0.000 0.374 179 Y C -0.390 175.429 175.900 -0.136 0.000 1.062 179 Y CA -1.807 56.191 58.100 -0.171 0.000 1.321 179 Y CB -0.242 38.171 38.460 -0.079 0.000 1.405 179 Y HN 0.003 nan 8.280 nan 0.000 0.583 180 Y N -0.779 119.601 120.300 0.133 0.000 2.385 180 Y HA 0.514 5.065 4.550 0.002 0.000 0.346 180 Y C 0.730 176.688 175.900 0.095 0.000 1.270 180 Y CA -1.000 57.167 58.100 0.112 0.000 1.472 180 Y CB 0.318 38.830 38.460 0.086 0.000 1.354 180 Y HN 0.253 nan 8.280 nan 0.000 0.611 181 S N -1.231 114.616 115.700 0.245 0.000 2.823 181 S HA 0.298 4.769 4.470 0.001 0.000 0.316 181 S C 0.996 175.653 174.600 0.095 0.000 1.116 181 S CA -0.234 58.036 58.200 0.118 0.000 0.911 181 S CB 0.730 63.971 63.200 0.068 0.000 1.276 181 S HN 0.928 nan 8.310 nan 0.000 0.565 182 T N -1.688 112.819 114.554 -0.077 0.000 2.897 182 T HA -0.045 4.305 4.350 0.001 0.000 0.271 182 T C 1.888 176.531 174.700 -0.095 0.000 1.084 182 T CA 1.235 63.124 62.100 -0.352 0.000 1.123 182 T CB -1.074 67.321 68.868 -0.789 0.000 0.865 182 T HN 0.955 nan 8.240 nan 0.000 0.496 183 A N 1.779 124.618 122.820 0.033 0.000 2.070 183 A HA 0.090 4.411 4.320 0.001 0.000 0.220 183 A C 2.672 180.373 177.584 0.195 0.000 1.159 183 A CA 1.522 53.633 52.037 0.124 0.000 0.656 183 A CB -1.033 18.032 19.000 0.108 0.000 0.800 183 A HN 0.822 nan 8.150 nan 0.000 0.453 184 V N -2.136 117.890 119.914 0.187 0.000 2.515 184 V HA -0.189 3.932 4.120 0.001 0.000 0.250 184 V C 1.605 177.858 176.094 0.265 0.000 1.058 184 V CA 2.314 64.732 62.300 0.197 0.000 1.064 184 V CB -0.753 31.136 31.823 0.110 0.000 0.675 184 V HN 0.393 nan 8.190 nan 0.000 0.461 185 D N 0.546 121.111 120.400 0.276 0.000 2.183 185 D HA -0.009 4.632 4.640 0.001 0.000 0.203 185 D C 2.195 178.649 176.300 0.257 0.000 0.969 185 D CA 1.162 55.332 54.000 0.283 0.000 0.842 185 D CB -0.027 40.989 40.800 0.360 0.000 0.957 185 D HN 0.413 nan 8.370 nan 0.000 0.484 186 I N 0.495 121.233 120.570 0.280 0.000 2.252 186 I HA -0.202 3.969 4.170 0.001 0.000 0.245 186 I C 2.341 178.599 176.117 0.234 0.000 1.102 186 I CA 0.690 62.124 61.300 0.224 0.000 1.385 186 I CB -0.992 37.136 38.000 0.213 0.000 1.064 186 I HN 0.263 nan 8.210 nan 0.000 0.414 187 W N 2.176 123.550 121.300 0.124 0.000 2.354 187 W HA -0.219 4.441 4.660 0.001 0.000 0.315 187 W C 2.550 179.173 176.519 0.173 0.000 1.206 187 W CA 1.866 59.290 57.345 0.132 0.000 1.290 187 W CB -0.434 29.096 29.460 0.117 0.000 1.152 187 W HN 0.090 nan 8.180 nan 0.000 0.489 188 S N 1.417 117.386 115.700 0.447 0.000 2.370 188 S HA -0.252 4.218 4.470 0.001 0.000 0.226 188 S C 1.732 176.441 174.600 0.182 0.000 1.033 188 S CA 1.680 60.097 58.200 0.363 0.000 1.011 188 S CB -0.947 62.424 63.200 0.286 0.000 0.852 188 S HN 0.254 nan 8.310 nan 0.000 0.457 189 L N 2.069 123.364 121.223 0.120 0.000 2.083 189 L HA 0.035 4.376 4.340 0.001 0.000 0.209 189 L C 2.279 179.207 176.870 0.098 0.000 1.083 189 L CA 1.862 56.745 54.840 0.072 0.000 0.752 189 L CB -1.325 40.764 42.059 0.050 0.000 0.899 189 L HN 0.313 nan 8.230 nan 0.000 0.433 190 G N -1.414 107.416 108.800 0.050 0.000 2.418 190 G HA2 -0.274 3.687 3.960 0.001 0.000 0.217 190 G HA3 -0.274 3.687 3.960 0.001 0.000 0.217 190 G C 1.602 176.488 174.900 -0.023 0.000 1.158 190 G CA 1.013 46.122 45.100 0.015 0.000 0.771 190 G HN 0.527 nan 8.290 nan 0.000 0.545 191 C N 0.334 119.603 119.300 -0.051 0.000 2.429 191 C HA 0.069 4.530 4.460 0.001 0.000 0.277 191 C C 2.829 177.914 174.990 0.159 0.000 1.262 191 C CA 0.403 59.436 59.018 0.025 0.000 1.733 191 C CB -0.931 26.954 27.740 0.242 0.000 2.010 191 C HN 0.473 nan 8.230 nan 0.000 0.483 192 I N 0.008 120.704 120.570 0.210 0.000 2.315 192 I HA -0.206 3.965 4.170 0.001 0.000 0.248 192 I C 2.390 178.630 176.117 0.205 0.000 1.117 192 I CA 1.591 62.995 61.300 0.173 0.000 1.404 192 I CB -0.558 37.464 38.000 0.036 0.000 1.071 192 I HN 0.387 nan 8.210 nan 0.000 0.419 193 F N 1.868 121.826 119.950 0.013 0.000 2.069 193 F HA -0.306 4.222 4.527 0.002 0.000 0.298 193 F C 2.617 178.402 175.800 -0.025 0.000 1.113 193 F CA 1.335 59.339 58.000 0.006 0.000 1.214 193 F CB 0.016 38.997 39.000 -0.032 0.000 0.978 193 F HN 0.041 nan 8.300 nan 0.000 0.474 194 A N 0.088 122.811 122.820 -0.162 0.000 1.902 194 A HA -0.284 4.037 4.320 0.001 0.000 0.217 194 A C 2.053 179.536 177.584 -0.168 0.000 1.181 194 A CA 1.906 53.749 52.037 -0.322 0.000 0.623 194 A CB -1.033 17.761 19.000 -0.344 0.000 0.818 194 A HN 0.635 nan 8.150 nan 0.000 0.443 195 E N -0.661 119.507 120.200 -0.053 0.000 2.077 195 E HA -0.192 4.158 4.350 0.001 0.000 0.193 195 E C 2.043 178.661 176.600 0.029 0.000 0.989 195 E CA 1.398 57.798 56.400 -0.001 0.000 0.800 195 E CB -0.205 29.561 29.700 0.110 0.000 0.746 195 E HN 0.660 nan 8.360 nan 0.000 0.452 196 M N -0.114 119.540 119.600 0.089 0.000 2.117 196 M HA -0.158 4.323 4.480 0.001 0.000 0.262 196 M C 2.278 178.618 176.300 0.066 0.000 1.065 196 M CA 1.029 56.398 55.300 0.116 0.000 1.114 196 M CB 0.027 32.759 32.600 0.220 0.000 1.361 196 M HN 0.094 nan 8.290 nan 0.000 0.408 197 V N 0.071 120.001 119.914 0.026 0.000 2.307 197 V HA -0.221 3.900 4.120 0.001 0.000 0.245 197 V C 2.524 178.584 176.094 -0.057 0.000 1.045 197 V CA 2.329 64.614 62.300 -0.025 0.000 1.024 197 V CB -1.063 30.677 31.823 -0.137 0.000 0.651 197 V HN 0.639 nan 8.190 nan 0.000 0.449 198 T N -3.040 111.460 114.554 -0.090 0.000 3.057 198 T HA 0.047 4.398 4.350 0.001 0.000 0.254 198 T C 0.984 175.641 174.700 -0.072 0.000 1.094 198 T CA 0.150 62.193 62.100 -0.096 0.000 1.088 198 T CB -0.100 68.683 68.868 -0.141 0.000 0.934 198 T HN 0.504 nan 8.240 nan 0.000 0.497 199 R N 0.088 120.558 120.500 -0.050 0.000 3.532 199 R HA -0.114 4.227 4.340 0.001 0.000 0.284 199 R C -0.130 176.144 176.300 -0.042 0.000 1.140 199 R CA 0.538 56.618 56.100 -0.033 0.000 0.768 199 R CB -2.126 28.152 30.300 -0.037 0.000 1.252 199 R HN 0.574 nan 8.270 nan 0.000 0.454 200 R N -0.102 120.360 120.500 -0.064 0.000 2.536 200 R HA 0.496 4.837 4.340 0.001 0.000 0.269 200 R C -0.990 175.227 176.300 -0.139 0.000 1.113 200 R CA 0.104 56.146 56.100 -0.096 0.000 0.948 200 R CB 1.483 31.707 30.300 -0.127 0.000 1.237 200 R HN 0.209 nan 8.270 nan 0.000 0.441 201 A N 3.383 126.104 122.820 -0.165 0.000 2.565 201 A HA 0.011 4.332 4.320 0.001 0.000 0.237 201 A C 0.863 178.215 177.584 -0.386 0.000 1.053 201 A CA -0.089 51.798 52.037 -0.250 0.000 0.755 201 A CB 0.266 18.950 19.000 -0.526 0.000 0.980 201 A HN 0.735 nan 8.150 nan 0.000 0.506 202 L N 2.030 122.991 121.223 -0.436 0.000 2.072 202 L HA 0.210 4.551 4.340 0.001 0.000 0.205 202 L C 0.402 176.748 176.870 -0.872 0.000 1.079 202 L CA 1.742 56.146 54.840 -0.725 0.000 0.752 202 L CB -0.248 41.258 42.059 -0.922 0.000 0.906 202 L HN 0.631 nan 8.230 nan 0.000 0.436 203 F N 1.199 120.954 119.950 -0.325 0.000 2.660 203 F HA 0.363 4.891 4.527 0.001 0.000 0.352 203 F C -2.103 173.347 175.800 -0.585 0.000 1.257 203 F CA -1.599 56.204 58.000 -0.328 0.000 1.200 203 F CB 0.807 39.723 39.000 -0.140 0.000 1.473 203 F HN -0.012 nan 8.300 nan 0.000 0.561 204 P HA 0.142 nan 4.420 nan 0.000 0.231 204 P C 0.422 177.346 177.300 -0.627 0.000 1.811 204 P CA 0.248 62.417 63.100 -1.551 0.000 1.051 204 P CB 0.506 31.280 31.700 -1.544 0.000 1.951 205 G N 2.282 110.949 108.800 -0.222 0.000 2.503 205 G HA2 0.203 4.164 3.960 0.001 0.000 0.257 205 G HA3 0.203 4.164 3.960 0.001 0.000 0.257 205 G C 0.450 175.467 174.900 0.194 0.000 1.214 205 G CA -0.441 44.665 45.100 0.009 0.000 0.839 205 G HN 0.314 nan 8.290 nan 0.000 0.559 206 D N -1.923 118.537 120.400 0.100 0.000 2.395 206 D HA 0.158 4.799 4.640 0.001 0.000 0.213 206 D C 0.742 177.070 176.300 0.046 0.000 1.110 206 D CA 0.252 54.320 54.000 0.114 0.000 0.835 206 D CB 0.272 41.120 40.800 0.081 0.000 0.965 206 D HN 0.480 nan 8.370 nan 0.000 0.505 207 S N -1.655 114.052 115.700 0.011 0.000 2.611 207 S HA 0.253 4.723 4.470 0.001 0.000 0.268 207 S C 0.461 175.020 174.600 -0.069 0.000 1.156 207 S CA -0.867 57.314 58.200 -0.031 0.000 0.817 207 S CB 1.419 64.588 63.200 -0.051 0.000 1.122 207 S HN -0.132 nan 8.310 nan 0.000 0.466 208 E N -0.058 120.092 120.200 -0.083 0.000 2.085 208 E HA -0.142 4.209 4.350 0.001 0.000 0.194 208 E C 1.556 178.029 176.600 -0.212 0.000 0.994 208 E CA 1.506 57.839 56.400 -0.113 0.000 0.801 208 E CB -0.259 29.390 29.700 -0.085 0.000 0.743 208 E HN 0.559 nan 8.360 nan 0.000 0.453 209 I N 1.601 122.008 120.570 -0.270 0.000 2.439 209 I HA -0.189 3.982 4.170 0.001 0.000 0.251 209 I C 1.867 177.611 176.117 -0.622 0.000 1.139 209 I CA 1.335 62.322 61.300 -0.523 0.000 1.438 209 I CB -0.075 37.615 38.000 -0.517 0.000 1.085 209 I HN -0.049 nan 8.210 nan 0.000 0.427 210 D N -0.608 119.593 120.400 -0.331 0.000 2.144 210 D HA -0.258 4.383 4.640 0.001 0.000 0.200 210 D C 2.126 178.315 176.300 -0.185 0.000 0.978 210 D CA 1.091 54.969 54.000 -0.204 0.000 0.833 210 D CB -0.009 40.735 40.800 -0.094 0.000 0.961 210 D HN 0.312 nan 8.370 nan 0.000 0.470 211 Q N -0.261 119.429 119.800 -0.182 0.000 2.020 211 Q HA -0.080 4.261 4.340 0.001 0.000 0.202 211 Q C 2.006 177.836 176.000 -0.284 0.000 0.982 211 Q CA 1.102 56.812 55.803 -0.156 0.000 0.838 211 Q CB -0.693 27.992 28.738 -0.088 0.000 0.899 211 Q HN 0.363 nan 8.270 nan 0.000 0.423 212 L N -0.311 120.673 121.223 -0.398 0.000 2.012 212 L HA -0.095 4.246 4.340 0.001 0.000 0.210 212 L C 2.116 178.538 176.870 -0.747 0.000 1.073 212 L CA 1.803 56.249 54.840 -0.657 0.000 0.748 212 L CB -0.744 40.878 42.059 -0.728 0.000 0.891 212 L HN 0.400 nan 8.230 nan 0.000 0.431 213 F N -0.926 118.643 119.950 -0.636 0.000 2.234 213 F HA -0.216 4.311 4.527 0.001 0.000 0.299 213 F C 2.562 178.065 175.800 -0.495 0.000 1.087 213 F CA 0.414 58.121 58.000 -0.489 0.000 1.340 213 F CB -0.164 38.697 39.000 -0.231 0.000 1.031 213 F HN 0.076 nan 8.300 nan 0.000 0.500 214 R N 0.465 120.853 120.500 -0.187 0.000 2.115 214 R HA -0.124 4.217 4.340 0.001 0.000 0.230 214 R C 2.074 178.268 176.300 -0.177 0.000 1.111 214 R CA 1.134 57.138 56.100 -0.160 0.000 0.976 214 R CB -0.262 30.000 30.300 -0.064 0.000 0.870 214 R HN 0.337 nan 8.270 nan 0.000 0.445 215 I N -0.257 120.072 120.570 -0.401 0.000 2.202 215 I HA -0.251 3.920 4.170 0.001 0.000 0.242 215 I C 1.908 178.076 176.117 0.084 0.000 1.091 215 I CA 1.419 62.384 61.300 -0.558 0.000 1.368 215 I CB -0.309 37.400 38.000 -0.485 0.000 1.058 215 I HN 0.132 nan 8.210 nan 0.000 0.410 216 F N 0.840 120.793 119.950 0.005 0.000 2.161 216 F HA -0.197 4.331 4.527 0.002 0.000 0.300 216 F C 2.718 178.530 175.800 0.021 0.000 1.089 216 F CA 0.628 58.721 58.000 0.154 0.000 1.282 216 F CB -0.347 38.818 39.000 0.275 0.000 1.010 216 F HN -0.022 nan 8.300 nan 0.000 0.485 217 R N -0.322 120.066 120.500 -0.187 0.000 2.237 217 R HA -0.076 4.265 4.340 0.001 0.000 0.219 217 R C 1.800 178.039 176.300 -0.101 0.000 1.080 217 R CA 1.482 57.322 56.100 -0.434 0.000 0.995 217 R CB -0.340 29.492 30.300 -0.780 0.000 0.875 217 R HN 0.233 nan 8.270 nan 0.000 0.462 218 T N 0.287 114.861 114.554 0.033 0.000 3.004 218 T HA 0.130 4.481 4.350 0.001 0.000 0.243 218 T C 1.576 176.324 174.700 0.079 0.000 1.020 218 T CA 0.446 62.582 62.100 0.060 0.000 1.145 218 T CB 0.220 69.204 68.868 0.194 0.000 0.876 218 T HN 0.079 nan 8.240 nan 0.000 0.449 219 L N 0.766 122.097 121.223 0.180 0.000 2.592 219 L HA 0.403 4.743 4.340 0.001 0.000 0.227 219 L C 1.138 178.225 176.870 0.362 0.000 1.127 219 L CA -0.228 54.738 54.840 0.210 0.000 0.884 219 L CB -0.534 41.593 42.059 0.114 0.000 1.065 219 L HN 0.441 nan 8.230 nan 0.000 0.457 220 G N 0.256 109.269 108.800 0.355 0.000 2.692 220 G HA2 -0.187 3.774 3.960 0.001 0.000 0.686 220 G HA3 -0.187 3.774 3.960 0.001 0.000 0.686 220 G C -0.305 174.759 174.900 0.273 0.000 1.243 220 G CA -0.879 44.417 45.100 0.326 0.000 0.782 220 G HN -0.062 nan 8.290 nan 0.000 0.625 221 T N 4.703 119.313 114.554 0.094 0.000 2.834 221 T HA 0.492 4.843 4.350 0.001 0.000 0.298 221 T C -1.233 173.267 174.700 -0.334 0.000 0.966 221 T CA 0.173 62.066 62.100 -0.345 0.000 1.141 221 T CB 1.167 69.898 68.868 -0.228 0.000 0.905 221 T HN 0.654 nan 8.240 nan 0.000 0.535 222 P HA 0.307 nan 4.420 nan 0.000 0.275 222 P C -1.021 176.148 177.300 -0.219 0.000 1.228 222 P CA -0.430 62.413 63.100 -0.429 0.000 0.786 222 P CB 0.910 32.192 31.700 -0.697 0.000 0.927 223 D N -0.034 120.303 120.400 -0.105 0.000 2.714 223 D HA 0.174 4.815 4.640 0.001 0.000 0.278 223 D C 0.819 177.074 176.300 -0.076 0.000 1.102 223 D CA -0.626 53.316 54.000 -0.098 0.000 1.108 223 D CB 0.182 40.955 40.800 -0.045 0.000 1.444 223 D HN 0.116 nan 8.370 nan 0.000 0.568 224 E N -0.471 119.675 120.200 -0.090 0.000 2.265 224 E HA -0.049 4.301 4.350 0.001 0.000 0.196 224 E C 1.923 178.528 176.600 0.009 0.000 0.996 224 E CA 0.486 56.848 56.400 -0.063 0.000 0.832 224 E CB -0.101 29.553 29.700 -0.077 0.000 0.756 224 E HN 0.345 nan 8.360 nan 0.000 0.491 225 V N 1.101 121.028 119.914 0.022 0.000 2.255 225 V HA -0.199 3.922 4.120 0.001 0.000 0.243 225 V C 2.621 178.765 176.094 0.084 0.000 1.038 225 V CA 1.809 64.136 62.300 0.046 0.000 1.008 225 V CB -0.716 31.133 31.823 0.043 0.000 0.645 225 V HN 0.238 nan 8.190 nan 0.000 0.449 226 V N -4.234 115.750 119.914 0.116 0.000 2.871 226 V HA -0.011 4.110 4.120 0.001 0.000 0.256 226 V C 0.805 177.053 176.094 0.257 0.000 1.082 226 V CA 0.768 63.171 62.300 0.173 0.000 1.105 226 V CB -0.167 31.792 31.823 0.227 0.000 0.713 226 V HN 0.609 nan 8.190 nan 0.000 0.473 227 W N 2.149 123.449 121.300 0.001 0.000 2.451 227 W HA 0.600 5.260 4.660 0.001 0.000 0.285 227 W C -3.376 173.119 176.519 -0.039 0.000 1.024 227 W CA -3.400 53.944 57.345 -0.001 0.000 1.421 227 W CB 0.842 30.291 29.460 -0.018 0.000 1.319 227 W HN 0.100 nan 8.180 nan 0.000 0.366 228 P HA 0.225 nan 4.420 nan 0.000 0.263 228 P C 0.854 178.171 177.300 0.028 0.000 1.195 228 P CA 2.404 65.564 63.100 0.100 0.000 0.762 228 P CB 0.730 32.492 31.700 0.103 0.000 0.799 229 G N 2.030 110.757 108.800 -0.122 0.000 2.195 229 G HA2 -0.304 3.657 3.960 0.001 0.000 0.246 229 G HA3 -0.304 3.657 3.960 0.001 0.000 0.246 229 G C 1.010 175.660 174.900 -0.417 0.000 0.984 229 G CA 0.131 45.117 45.100 -0.190 0.000 0.633 229 G HN 0.500 nan 8.290 nan 0.000 0.525 230 V N 1.878 121.373 119.914 -0.698 0.000 2.407 230 V HA -0.116 4.005 4.120 0.001 0.000 0.248 230 V C 2.989 178.540 176.094 -0.906 0.000 1.055 230 V CA 3.814 65.483 62.300 -1.051 0.000 1.049 230 V CB -0.535 30.542 31.823 -1.242 0.000 0.662 230 V HN 1.089 nan 8.190 nan 0.000 0.455 231 T N -3.385 110.644 114.554 -0.875 0.000 3.113 231 T HA -0.033 4.318 4.350 0.001 0.000 0.263 231 T C 1.514 175.946 174.700 -0.447 0.000 1.143 231 T CA 1.266 62.728 62.100 -1.064 0.000 1.090 231 T CB -0.159 68.331 68.868 -0.630 0.000 0.922 231 T HN 0.437 nan 8.240 nan 0.000 0.521 232 S N 0.673 116.180 115.700 -0.322 0.000 2.540 232 S HA 0.387 4.858 4.470 0.001 0.000 0.218 232 S C 0.569 175.111 174.600 -0.097 0.000 0.977 232 S CA -0.444 57.667 58.200 -0.149 0.000 0.918 232 S CB -0.144 62.985 63.200 -0.118 0.000 0.806 232 S HN 0.394 nan 8.310 nan 0.000 0.496 233 M N 2.044 121.564 119.600 -0.133 0.000 2.245 233 M HA 0.166 4.647 4.480 0.001 0.000 0.344 233 M C -1.635 174.689 176.300 0.039 0.000 1.170 233 M CA -2.020 53.253 55.300 -0.046 0.000 1.135 233 M CB -0.521 32.036 32.600 -0.072 0.000 1.574 233 M HN -0.147 nan 8.290 nan 0.000 0.452 234 P HA -0.169 nan 4.420 nan 0.000 0.216 234 P C 0.255 177.588 177.300 0.055 0.000 1.154 234 P CA 1.507 64.635 63.100 0.046 0.000 0.865 234 P CB 0.241 31.967 31.700 0.043 0.000 0.789 235 D N -3.460 116.993 120.400 0.087 0.000 2.368 235 D HA 0.036 4.677 4.640 0.001 0.000 0.218 235 D C 0.160 176.536 176.300 0.127 0.000 1.112 235 D CA -0.226 53.830 54.000 0.094 0.000 0.834 235 D CB -0.514 40.351 40.800 0.108 0.000 0.953 235 D HN 0.210 nan 8.370 nan 0.000 0.505 236 Y N 2.173 122.471 120.300 -0.002 0.000 2.425 236 Y HA 0.171 4.722 4.550 0.002 0.000 0.331 236 Y C -0.032 175.641 175.900 -0.378 0.000 1.157 236 Y CA -0.027 58.022 58.100 -0.085 0.000 1.372 236 Y CB 0.516 38.927 38.460 -0.081 0.000 1.253 236 Y HN -0.370 nan 8.280 nan 0.000 0.536 237 K N 7.403 126.730 120.400 -1.788 0.000 2.397 237 K HA 0.279 4.600 4.320 0.001 0.000 0.253 237 K C -2.400 173.336 176.600 -1.439 0.000 0.932 237 K CA -2.008 53.491 56.287 -1.313 0.000 0.795 237 K CB 1.659 33.534 32.500 -1.041 0.000 1.159 237 K HN 0.372 nan 8.250 nan 0.000 0.424 238 P HA -0.129 nan 4.420 nan 0.000 0.225 238 P C 0.855 177.980 177.300 -0.291 0.000 1.148 238 P CA 1.037 63.935 63.100 -0.338 0.000 0.779 238 P CB 0.287 31.909 31.700 -0.130 0.000 0.780 239 S N -2.410 113.091 115.700 -0.332 0.000 2.607 239 S HA 0.028 4.499 4.470 0.001 0.000 0.224 239 S C 0.543 175.110 174.600 -0.055 0.000 0.969 239 S CA -0.228 57.870 58.200 -0.169 0.000 0.927 239 S CB -1.107 62.022 63.200 -0.118 0.000 0.772 239 S HN -0.147 nan 8.310 nan 0.000 0.533 240 F N 3.526 123.381 119.950 -0.159 0.000 2.572 240 F HA 0.393 4.921 4.527 0.001 0.000 0.370 240 F C -1.915 173.708 175.800 -0.295 0.000 1.103 240 F CA -2.703 55.233 58.000 -0.107 0.000 1.286 240 F CB -0.648 38.346 39.000 -0.010 0.000 1.105 240 F HN 0.060 nan 8.300 nan 0.000 0.583 241 P HA 0.131 nan 4.420 nan 0.000 0.272 241 P C -1.094 175.719 177.300 -0.811 0.000 1.223 241 P CA -0.342 62.275 63.100 -0.804 0.000 0.784 241 P CB 0.509 31.308 31.700 -1.502 0.000 0.923 242 K N 1.899 121.901 120.400 -0.662 0.000 2.347 242 K HA 0.270 4.591 4.320 0.001 0.000 0.262 242 K C -0.709 175.677 176.600 -0.357 0.000 1.052 242 K CA -0.329 55.728 56.287 -0.382 0.000 0.946 242 K CB 0.849 33.228 32.500 -0.200 0.000 1.220 242 K HN 0.472 nan 8.250 nan 0.000 0.450 243 W N 1.248 122.528 121.300 -0.032 0.000 2.516 243 W HA 0.461 5.122 4.660 0.001 0.000 0.343 243 W C 0.348 176.879 176.519 0.020 0.000 1.094 243 W CA -1.059 56.285 57.345 -0.002 0.000 1.250 243 W CB 1.388 30.859 29.460 0.019 0.000 1.308 243 W HN 0.475 nan 8.180 nan 0.000 0.588 244 A N 2.665 125.643 122.820 0.263 0.000 2.304 244 A HA 0.484 4.805 4.320 0.001 0.000 0.271 244 A C 0.166 177.858 177.584 0.180 0.000 1.091 244 A CA -0.580 51.561 52.037 0.173 0.000 0.812 244 A CB 0.492 19.566 19.000 0.123 0.000 1.056 244 A HN 0.681 nan 8.150 nan 0.000 0.489 245 R N 0.675 121.269 120.500 0.158 0.000 2.490 245 R HA 0.228 4.568 4.340 0.001 0.000 0.280 245 R C -0.511 175.848 176.300 0.098 0.000 1.077 245 R CA -0.311 55.880 56.100 0.151 0.000 1.065 245 R CB 0.395 30.802 30.300 0.178 0.000 1.003 245 R HN 0.776 nan 8.270 nan 0.000 0.470 246 Q N 1.658 121.489 119.800 0.050 0.000 2.205 246 Q HA 0.201 4.542 4.340 0.001 0.000 0.249 246 Q C -0.853 175.149 176.000 0.004 0.000 0.948 246 Q CA -0.506 55.298 55.803 0.002 0.000 0.895 246 Q CB 1.289 29.990 28.738 -0.061 0.000 1.249 246 Q HN 0.603 nan 8.270 nan 0.000 0.458 247 D N 0.814 121.222 120.400 0.013 0.000 2.304 247 D HA 0.072 4.713 4.640 0.001 0.000 0.250 247 D C 0.710 177.027 176.300 0.028 0.000 1.107 247 D CA -0.074 53.967 54.000 0.068 0.000 0.885 247 D CB 0.591 41.424 40.800 0.055 0.000 1.192 247 D HN 0.355 nan 8.370 nan 0.000 0.436 248 F N 1.122 121.039 119.950 -0.055 0.000 2.269 248 F HA -0.202 4.327 4.527 0.002 0.000 0.301 248 F C 2.673 178.412 175.800 -0.102 0.000 1.082 248 F CA 0.948 58.891 58.000 -0.095 0.000 1.360 248 F CB -0.339 38.591 39.000 -0.117 0.000 1.041 248 F HN 0.319 nan 8.300 nan 0.000 0.512 249 S N -0.404 115.351 115.700 0.092 0.000 2.419 249 S HA -0.262 4.209 4.470 0.001 0.000 0.235 249 S C 2.011 176.595 174.600 -0.026 0.000 1.019 249 S CA 1.369 59.582 58.200 0.022 0.000 0.982 249 S CB -0.512 62.700 63.200 0.020 0.000 0.789 249 S HN 0.494 nan 8.310 nan 0.000 0.490 250 K N 0.605 120.978 120.400 -0.046 0.000 2.262 250 K HA 0.143 4.464 4.320 0.001 0.000 0.200 250 K C 1.777 178.302 176.600 -0.125 0.000 1.049 250 K CA 0.730 56.972 56.287 -0.075 0.000 0.979 250 K CB 0.006 32.465 32.500 -0.067 0.000 0.773 250 K HN 0.334 nan 8.250 nan 0.000 0.474 251 V N 1.057 120.863 119.914 -0.179 0.000 2.379 251 V HA -0.112 4.009 4.120 0.001 0.000 0.245 251 V C 1.359 177.309 176.094 -0.241 0.000 1.044 251 V CA 1.343 63.483 62.300 -0.266 0.000 1.036 251 V CB 0.425 31.975 31.823 -0.455 0.000 0.664 251 V HN 0.298 nan 8.190 nan 0.000 0.453 252 V N -1.380 118.422 119.914 -0.187 0.000 2.572 252 V HA 0.481 4.602 4.120 0.001 0.000 0.274 252 V C -2.553 173.462 176.094 -0.132 0.000 1.075 252 V CA -1.864 60.326 62.300 -0.184 0.000 1.237 252 V CB 0.238 31.921 31.823 -0.235 0.000 1.517 252 V HN 0.286 nan 8.190 nan 0.000 0.616 253 P HA 0.426 nan 4.420 nan 0.000 0.278 253 P C -2.481 174.776 177.300 -0.071 0.000 1.238 253 P CA -1.290 61.766 63.100 -0.073 0.000 0.794 253 P CB 1.479 33.143 31.700 -0.061 0.000 0.955 254 P HA 0.240 nan 4.420 nan 0.000 0.228 254 P C -0.341 176.945 177.300 -0.024 0.000 1.873 254 P CA -0.612 62.468 63.100 -0.033 0.000 1.033 254 P CB 0.071 31.759 31.700 -0.020 0.000 1.707 255 L N 2.587 123.780 121.223 -0.050 0.000 2.455 255 L HA 0.119 4.460 4.340 0.001 0.000 0.272 255 L C 0.534 177.394 176.870 -0.016 0.000 1.174 255 L CA 0.300 55.114 54.840 -0.044 0.000 0.869 255 L CB -0.022 41.944 42.059 -0.154 0.000 1.130 255 L HN 0.148 nan 8.230 nan 0.000 0.474 256 D N 1.922 122.346 120.400 0.039 0.000 2.369 256 D HA -0.007 4.634 4.640 0.001 0.000 0.241 256 D C 0.821 177.132 176.300 0.018 0.000 1.271 256 D CA -0.143 53.883 54.000 0.044 0.000 0.942 256 D CB 0.413 41.265 40.800 0.086 0.000 1.129 256 D HN 0.598 nan 8.370 nan 0.000 0.476 257 E N -0.525 119.689 120.200 0.022 0.000 2.118 257 E HA -0.202 4.148 4.350 0.001 0.000 0.195 257 E C 1.154 177.767 176.600 0.021 0.000 0.992 257 E CA 1.459 57.862 56.400 0.005 0.000 0.804 257 E CB -0.287 29.421 29.700 0.012 0.000 0.741 257 E HN 0.461 nan 8.360 nan 0.000 0.458 258 D N -0.786 119.670 120.400 0.094 0.000 2.097 258 D HA -0.118 4.523 4.640 0.001 0.000 0.195 258 D C 1.856 178.168 176.300 0.019 0.000 0.989 258 D CA 1.558 55.673 54.000 0.192 0.000 0.827 258 D CB -0.681 40.314 40.800 0.326 0.000 0.966 258 D HN 0.383 nan 8.370 nan 0.000 0.456 259 G N 0.781 109.510 108.800 -0.118 0.000 2.418 259 G HA2 -0.270 3.690 3.960 0.001 0.000 0.217 259 G HA3 -0.270 3.690 3.960 0.001 0.000 0.217 259 G C 1.732 176.389 174.900 -0.406 0.000 1.158 259 G CA 0.385 45.121 45.100 -0.606 0.000 0.771 259 G HN 0.231 nan 8.290 nan 0.000 0.545 260 R N 0.226 120.570 120.500 -0.259 0.000 2.092 260 R HA -0.007 4.333 4.340 0.001 0.000 0.231 260 R C 2.882 178.955 176.300 -0.378 0.000 1.119 260 R CA 1.199 57.132 56.100 -0.278 0.000 0.970 260 R CB -0.408 29.793 30.300 -0.166 0.000 0.864 260 R HN 0.410 nan 8.270 nan 0.000 0.440 261 S N 1.154 116.703 115.700 -0.251 0.000 2.356 261 S HA -0.134 4.337 4.470 0.001 0.000 0.223 261 S C 1.920 176.354 174.600 -0.277 0.000 1.032 261 S CA 1.100 59.185 58.200 -0.192 0.000 1.005 261 S CB -0.151 63.072 63.200 0.040 0.000 0.867 261 S HN 0.238 nan 8.310 nan 0.000 0.449 262 L N 1.413 122.360 121.223 -0.460 0.000 2.017 262 L HA 0.071 4.412 4.340 0.001 0.000 0.208 262 L C 2.220 178.903 176.870 -0.311 0.000 1.073 262 L CA 1.844 56.328 54.840 -0.592 0.000 0.745 262 L CB -1.011 40.532 42.059 -0.860 0.000 0.894 262 L HN 0.455 nan 8.230 nan 0.000 0.432 263 L N -0.324 120.744 121.223 -0.258 0.000 2.013 263 L HA -0.229 4.112 4.340 0.001 0.000 0.212 263 L C 2.779 179.473 176.870 -0.293 0.000 1.073 263 L CA 2.289 57.021 54.840 -0.180 0.000 0.753 263 L CB -0.949 40.970 42.059 -0.234 0.000 0.890 263 L HN 0.637 nan 8.230 nan 0.000 0.432 264 S N -1.585 113.758 115.700 -0.596 0.000 2.399 264 S HA -0.261 4.210 4.470 0.001 0.000 0.231 264 S C 1.860 176.081 174.600 -0.632 0.000 1.022 264 S CA 1.314 59.059 58.200 -0.759 0.000 0.983 264 S CB -0.699 61.882 63.200 -1.033 0.000 0.803 264 S HN 0.699 nan 8.310 nan 0.000 0.480 265 Q N 0.116 119.637 119.800 -0.465 0.000 2.297 265 Q HA 0.195 4.535 4.340 0.001 0.000 0.204 265 Q C 2.046 177.949 176.000 -0.161 0.000 0.962 265 Q CA 1.024 56.616 55.803 -0.353 0.000 0.879 265 Q CB -0.278 28.413 28.738 -0.077 0.000 0.947 265 Q HN 0.648 nan 8.270 nan 0.000 0.462 266 M N -0.282 119.233 119.600 -0.142 0.000 2.447 266 M HA 0.004 4.485 4.480 0.001 0.000 0.264 266 M C 1.023 177.290 176.300 -0.056 0.000 1.095 266 M CA 0.869 56.145 55.300 -0.039 0.000 1.125 266 M CB 0.471 33.056 32.600 -0.026 0.000 1.389 266 M HN 0.110 nan 8.290 nan 0.000 0.459 267 L N -0.692 120.431 121.223 -0.167 0.000 2.872 267 L HA 0.196 4.537 4.340 0.001 0.000 0.245 267 L C 0.013 176.914 176.870 0.051 0.000 1.211 267 L CA -0.477 54.231 54.840 -0.219 0.000 1.013 267 L CB -0.503 41.343 42.059 -0.355 0.000 1.326 267 L HN 0.147 nan 8.230 nan 0.000 0.525 268 H N -0.656 118.473 119.070 0.099 0.000 2.815 268 H HA 0.001 4.558 4.556 0.001 0.000 0.350 268 H C 0.655 176.029 175.328 0.076 0.000 1.080 268 H CA 0.545 56.637 56.048 0.072 0.000 1.433 268 H CB 0.784 30.572 29.762 0.045 0.000 1.432 268 H HN 0.116 nan 8.280 nan 0.000 0.592 269 Y N 0.466 120.866 120.300 0.166 0.000 2.114 269 Y HA -0.193 4.358 4.550 0.001 0.000 0.284 269 Y C 1.426 176.754 175.900 -0.952 0.000 1.143 269 Y CA 0.920 58.883 58.100 -0.228 0.000 1.135 269 Y CB 0.304 38.758 38.460 -0.010 0.000 0.980 269 Y HN 0.544 nan 8.280 nan 0.000 0.499 270 D N 0.432 120.470 120.400 -0.603 0.000 2.382 270 D HA 0.006 4.647 4.640 0.001 0.000 0.259 270 D C -1.966 174.120 176.300 -0.357 0.000 1.224 270 D CA -1.727 51.799 54.000 -0.790 0.000 0.894 270 D CB 1.210 41.832 40.800 -0.297 0.000 1.127 270 D HN 0.049 nan 8.370 nan 0.000 0.487 271 P HA -0.123 nan 4.420 nan 0.000 0.217 271 P C 0.871 178.172 177.300 0.001 0.000 1.148 271 P CA 0.885 63.946 63.100 -0.065 0.000 0.828 271 P CB 0.281 31.992 31.700 0.018 0.000 0.783 272 N N -0.788 117.909 118.700 -0.005 0.000 2.396 272 N HA -0.058 4.683 4.740 0.001 0.000 0.180 272 N C 1.279 176.795 175.510 0.010 0.000 1.028 272 N CA 0.914 53.976 53.050 0.020 0.000 0.893 272 N CB -0.068 38.440 38.487 0.034 0.000 0.967 272 N HN 0.329 nan 8.380 nan 0.000 0.440 273 K N 0.494 120.882 120.400 -0.021 0.000 2.352 273 K HA 0.102 4.423 4.320 0.001 0.000 0.194 273 K C 0.765 177.410 176.600 0.075 0.000 1.038 273 K CA -0.230 56.032 56.287 -0.041 0.000 1.023 273 K CB 0.573 32.948 32.500 -0.209 0.000 0.840 273 K HN 0.013 nan 8.250 nan 0.000 0.519 274 R N 2.186 122.759 120.500 0.121 0.000 2.522 274 R HA 0.087 4.427 4.340 0.001 0.000 0.284 274 R C -0.025 176.369 176.300 0.158 0.000 1.032 274 R CA -0.049 56.169 56.100 0.196 0.000 1.049 274 R CB 0.247 30.651 30.300 0.174 0.000 0.956 274 R HN 0.088 nan 8.270 nan 0.000 0.422 275 I N 3.374 124.042 120.570 0.163 0.000 2.815 275 I HA -0.087 4.084 4.170 0.001 0.000 0.291 275 I C 0.247 176.441 176.117 0.128 0.000 1.209 275 I CA 0.531 61.912 61.300 0.135 0.000 1.431 275 I CB 0.726 38.801 38.000 0.124 0.000 1.351 275 I HN 0.805 nan 8.210 nan 0.000 0.585 276 S N 5.722 121.493 115.700 0.119 0.000 2.652 276 S HA 0.464 4.935 4.470 0.001 0.000 0.270 276 S C 0.993 175.668 174.600 0.125 0.000 1.243 276 S CA -0.250 58.026 58.200 0.126 0.000 0.999 276 S CB 1.673 64.936 63.200 0.105 0.000 0.973 276 S HN 0.811 nan 8.310 nan 0.000 0.544 277 A N 1.359 124.263 122.820 0.139 0.000 1.933 277 A HA -0.083 4.237 4.320 0.001 0.000 0.218 277 A C 2.117 179.722 177.584 0.034 0.000 1.175 277 A CA 1.931 54.007 52.037 0.066 0.000 0.628 277 A CB -0.978 18.028 19.000 0.010 0.000 0.814 277 A HN 0.837 nan 8.150 nan 0.000 0.444 278 K N 0.107 120.539 120.400 0.052 0.000 2.009 278 K HA -0.032 4.289 4.320 0.001 0.000 0.210 278 K C 2.052 178.691 176.600 0.066 0.000 1.049 278 K CA 1.748 58.058 56.287 0.040 0.000 0.929 278 K CB -0.599 31.930 32.500 0.049 0.000 0.714 278 K HN 0.346 nan 8.250 nan 0.000 0.440 279 A N 0.223 123.098 122.820 0.091 0.000 1.930 279 A HA -0.006 4.315 4.320 0.001 0.000 0.217 279 A C 2.295 179.983 177.584 0.174 0.000 1.175 279 A CA 1.840 53.949 52.037 0.119 0.000 0.627 279 A CB -0.911 18.158 19.000 0.116 0.000 0.815 279 A HN 0.396 nan 8.150 nan 0.000 0.443 280 A N -0.235 122.691 122.820 0.176 0.000 2.019 280 A HA -0.025 4.296 4.320 0.001 0.000 0.219 280 A C 2.059 179.864 177.584 0.367 0.000 1.164 280 A CA 1.356 53.551 52.037 0.264 0.000 0.644 280 A CB -0.563 18.555 19.000 0.197 0.000 0.805 280 A HN 0.482 nan 8.150 nan 0.000 0.449 281 L N -1.205 120.122 121.223 0.172 0.000 2.191 281 L HA -0.146 4.195 4.340 0.001 0.000 0.212 281 L C 2.605 179.660 176.870 0.308 0.000 1.103 281 L CA 0.939 55.839 54.840 0.100 0.000 0.769 281 L CB -0.252 41.760 42.059 -0.078 0.000 0.908 281 L HN 0.434 nan 8.230 nan 0.000 0.438 282 A N -2.127 120.858 122.820 0.275 0.000 2.308 282 A HA -0.008 4.313 4.320 0.001 0.000 0.217 282 A C 0.582 178.330 177.584 0.273 0.000 1.216 282 A CA -0.229 51.954 52.037 0.243 0.000 0.864 282 A CB -0.674 18.415 19.000 0.150 0.000 0.902 282 A HN 0.379 nan 8.150 nan 0.000 0.499 283 H N 0.366 119.621 119.070 0.309 0.000 2.815 283 H HA 0.201 4.758 4.556 0.002 0.000 0.350 283 H C -1.719 173.733 175.328 0.207 0.000 1.080 283 H CA -0.779 55.411 56.048 0.236 0.000 1.433 283 H CB 0.945 30.846 29.762 0.232 0.000 1.432 283 H HN -0.013 nan 8.280 nan 0.000 0.592 284 P HA -0.180 nan 4.420 nan 0.000 0.220 284 P C 1.060 178.443 177.300 0.137 0.000 1.144 284 P CA 1.141 64.221 63.100 -0.034 0.000 0.800 284 P CB -0.085 31.516 31.700 -0.166 0.000 0.772 285 F N -1.023 119.031 119.950 0.173 0.000 2.250 285 F HA -0.149 4.379 4.527 0.001 0.000 0.301 285 F C 1.166 176.770 175.800 -0.326 0.000 1.077 285 F CA 1.168 59.083 58.000 -0.142 0.000 1.348 285 F CB -0.185 38.582 39.000 -0.389 0.000 1.040 285 F HN -0.189 nan 8.300 nan 0.000 0.509 286 F N 0.367 120.365 119.950 0.081 0.000 2.660 286 F HA 0.134 4.662 4.527 0.001 0.000 0.302 286 F C 1.902 177.589 175.800 -0.189 0.000 1.103 286 F CA -0.064 57.853 58.000 -0.139 0.000 1.340 286 F CB -0.840 38.175 39.000 0.024 0.000 1.048 286 F HN 0.007 nan 8.300 nan 0.000 0.551 287 Q N 0.427 120.224 119.800 -0.005 0.000 2.170 287 Q HA -0.171 4.170 4.340 0.001 0.000 0.203 287 Q C 0.941 176.889 176.000 -0.087 0.000 0.976 287 Q CA 1.556 57.341 55.803 -0.030 0.000 0.858 287 Q CB -0.175 28.550 28.738 -0.023 0.000 0.907 287 Q HN 0.447 nan 8.270 nan 0.000 0.433 288 D N -0.364 119.956 120.400 -0.134 0.000 2.525 288 D HA 0.041 4.682 4.640 0.001 0.000 0.229 288 D C 0.045 176.238 176.300 -0.178 0.000 1.202 288 D CA -0.262 53.654 54.000 -0.140 0.000 0.828 288 D CB -0.120 40.602 40.800 -0.129 0.000 1.008 288 D HN -0.107 nan 8.370 nan 0.000 0.493 289 V N 1.415 121.196 119.914 -0.222 0.000 2.740 289 V HA 0.378 4.499 4.120 0.001 0.000 0.303 289 V C 0.376 176.338 176.094 -0.220 0.000 1.054 289 V CA 0.683 62.825 62.300 -0.263 0.000 1.106 289 V CB 0.905 32.447 31.823 -0.468 0.000 0.957 289 V HN 0.608 nan 8.190 nan 0.000 0.486 290 T N 3.199 117.655 114.554 -0.163 0.000 2.716 290 T HA 0.497 4.848 4.350 0.001 0.000 0.286 290 T C -0.627 174.023 174.700 -0.083 0.000 1.052 290 T CA -0.887 61.146 62.100 -0.112 0.000 1.024 290 T CB 1.648 70.464 68.868 -0.087 0.000 1.349 290 T HN 0.648 nan 8.240 nan 0.000 0.525 291 K N 1.830 122.198 120.400 -0.053 0.000 2.562 291 K HA 0.455 4.776 4.320 0.001 0.000 0.206 291 K C -2.682 173.898 176.600 -0.034 0.000 1.033 291 K CA -1.648 54.622 56.287 -0.028 0.000 1.029 291 K CB 0.371 32.870 32.500 -0.001 0.000 1.393 291 K HN 0.409 nan 8.250 nan 0.000 0.539 292 P HA 0.047 nan 4.420 nan 0.000 0.274 292 P C -0.962 176.314 177.300 -0.040 0.000 1.237 292 P CA -0.713 62.357 63.100 -0.050 0.000 0.793 292 P CB 0.915 32.574 31.700 -0.068 0.000 0.977 293 V N -0.520 119.384 119.914 -0.018 0.000 2.370 293 V HA 0.546 4.667 4.120 0.001 0.000 0.279 293 V C -2.016 174.087 176.094 0.014 0.000 1.029 293 V CA -2.008 60.290 62.300 -0.003 0.000 0.870 293 V CB 0.634 32.462 31.823 0.007 0.000 0.984 293 V HN 0.491 nan 8.190 nan 0.000 0.451 294 P HA 0.244 nan 4.420 nan 0.000 0.277 294 P C -0.996 176.364 177.300 0.101 0.000 1.240 294 P CA -0.135 62.995 63.100 0.050 0.000 0.798 294 P CB 0.778 32.423 31.700 -0.090 0.000 0.979 295 H N 1.915 121.045 119.070 0.099 0.000 2.820 295 H HA 0.388 4.945 4.556 0.001 0.000 0.278 295 H C -0.627 174.777 175.328 0.127 0.000 1.142 295 H CA -0.221 55.880 56.048 0.089 0.000 1.346 295 H CB -0.722 29.096 29.762 0.093 0.000 1.438 295 H HN 0.217 nan 8.280 nan 0.000 0.473 296 L N 5.786 126.859 121.223 -0.251 0.000 2.322 296 L HA 0.498 4.839 4.340 0.001 0.000 0.279 296 L C 0.169 176.855 176.870 -0.306 0.000 1.036 296 L CA -0.776 53.935 54.840 -0.214 0.000 0.807 296 L CB 1.330 43.292 42.059 -0.161 0.000 1.226 296 L HN 0.615 nan 8.230 nan 0.000 0.433 297 R N 4.303 124.699 120.500 -0.173 0.000 2.272 297 R HA 0.539 4.880 4.340 0.001 0.000 0.323 297 R C -0.814 175.463 176.300 -0.038 0.000 1.002 297 R CA -0.427 55.602 56.100 -0.117 0.000 0.900 297 R CB 1.001 31.266 30.300 -0.057 0.000 1.151 297 R HN 0.491 nan 8.270 nan 0.000 0.507 298 L N 0.000 121.198 121.223 -0.042 0.000 2.949 298 L HA 0.000 4.341 4.340 0.001 0.000 0.249 298 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 298 L CB 0.000 42.027 42.059 -0.054 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502