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 1jax_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRVALLGGTG NLGKGLALRL ATLGHEIVVG SRREEKAEAK AAEYRRIAGD DATA SEQUENCE ASITGMKNED AAEACDIAVL TIPWEHAIDT ARDLKNILRE KIVVSPLVPV DATA SEQUENCE SRGAKGFTYS SERSAAEIVA EVLESEKVVS ALHTIPAARF ANLDEKFDWD DATA SEQUENCE VPVCGDDDES KKVVMSLISE IDGLRPLDAG PLSNSRLVES LTPLILNIMR DATA SEQUENCE FNGMGELGIK FL 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 0.000 176.405 176.300 0.174 0.000 1.140 1 M CA 0.000 55.431 55.300 0.218 0.000 0.988 1 M CB 0.000 32.677 32.600 0.128 0.000 1.302 2 R N 0.936 121.489 120.500 0.088 0.000 2.338 2 R HA 0.776 5.115 4.340 -0.002 0.000 0.317 2 R C -1.420 174.903 176.300 0.038 0.000 0.968 2 R CA -0.834 55.306 56.100 0.067 0.000 0.849 2 R CB 2.189 32.520 30.300 0.052 0.000 1.128 2 R HN 0.472 nan 8.270 nan 0.000 0.448 3 V N 2.251 122.188 119.914 0.037 0.000 2.483 3 V HA 0.492 4.611 4.120 -0.002 0.000 0.297 3 V C -0.227 175.888 176.094 0.036 0.000 1.027 3 V CA -0.940 61.371 62.300 0.019 0.000 0.855 3 V CB 1.733 33.551 31.823 -0.007 0.000 0.995 3 V HN 0.904 nan 8.190 nan 0.000 0.424 4 A N 6.066 128.905 122.820 0.031 0.000 2.274 4 A HA 0.820 5.138 4.320 -0.002 0.000 0.309 4 A C -0.525 177.084 177.584 0.042 0.000 1.226 4 A CA -0.419 51.641 52.037 0.038 0.000 0.853 4 A CB 0.413 19.432 19.000 0.031 0.000 1.146 4 A HN 0.839 nan 8.150 nan 0.000 0.518 5 L N 4.311 125.568 121.223 0.057 0.000 2.297 5 L HA 0.284 4.623 4.340 -0.002 0.000 0.277 5 L C -0.683 176.224 176.870 0.061 0.000 1.040 5 L CA -0.231 54.647 54.840 0.064 0.000 0.867 5 L CB 0.502 42.616 42.059 0.093 0.000 1.244 5 L HN 0.598 nan 8.230 nan 0.000 0.433 6 L N 3.473 124.724 121.223 0.048 0.000 2.418 6 L HA 0.275 4.614 4.340 -0.002 0.000 0.274 6 L C 1.331 178.230 176.870 0.049 0.000 1.135 6 L CA 0.073 54.939 54.840 0.043 0.000 0.870 6 L CB 0.515 42.595 42.059 0.036 0.000 1.154 6 L HN 0.898 nan 8.230 nan 0.000 0.462 7 G N 2.567 111.395 108.800 0.046 0.000 2.198 7 G HA2 -0.255 3.703 3.960 -0.002 0.000 0.260 7 G HA3 -0.255 3.703 3.960 -0.002 0.000 0.260 7 G C 0.758 175.700 174.900 0.070 0.000 1.025 7 G CA 0.152 45.282 45.100 0.050 0.000 0.769 7 G HN 1.012 nan 8.290 nan 0.000 0.507 8 G N 0.009 108.861 108.800 0.087 0.000 3.262 8 G HA2 0.330 4.288 3.960 -0.002 0.000 0.222 8 G HA3 0.330 4.288 3.960 -0.002 0.000 0.222 8 G C 1.321 176.340 174.900 0.198 0.000 1.269 8 G CA 1.446 46.626 45.100 0.134 0.000 1.032 8 G HN 1.306 nan 8.290 nan 0.000 0.502 9 T N -3.121 111.515 114.554 0.136 0.000 3.129 9 T HA 0.361 4.709 4.350 -0.002 0.000 0.251 9 T C 1.253 176.052 174.700 0.164 0.000 1.117 9 T CA 0.261 62.443 62.100 0.137 0.000 1.034 9 T CB 0.741 69.639 68.868 0.050 0.000 0.968 9 T HN 0.184 nan 8.240 nan 0.000 0.526 10 G N 0.674 109.561 108.800 0.145 0.000 2.568 10 G HA2 0.362 4.320 3.960 -0.002 0.000 0.293 10 G HA3 0.362 4.320 3.960 -0.002 0.000 0.293 10 G C 0.543 175.513 174.900 0.117 0.000 1.347 10 G CA -0.723 44.446 45.100 0.115 0.000 1.039 10 G HN 0.102 nan 8.290 nan 0.000 0.523 11 N N -0.943 117.807 118.700 0.084 0.000 2.188 11 N HA -0.103 4.635 4.740 -0.002 0.000 0.184 11 N C 2.174 177.735 175.510 0.084 0.000 1.018 11 N CA 0.518 53.611 53.050 0.071 0.000 0.858 11 N CB -0.292 38.235 38.487 0.067 0.000 0.989 11 N HN 0.305 nan 8.380 nan 0.000 0.426 12 L N 1.109 122.383 121.223 0.085 0.000 2.017 12 L HA 0.005 4.344 4.340 -0.002 0.000 0.208 12 L C 2.076 179.019 176.870 0.123 0.000 1.073 12 L CA 1.883 56.789 54.840 0.111 0.000 0.745 12 L CB -1.165 40.912 42.059 0.030 0.000 0.894 12 L HN 0.128 nan 8.230 nan 0.000 0.432 13 G N -0.816 108.034 108.800 0.084 0.000 2.418 13 G HA2 -0.338 3.621 3.960 -0.002 0.000 0.217 13 G HA3 -0.338 3.621 3.960 -0.002 0.000 0.217 13 G C 1.705 176.587 174.900 -0.030 0.000 1.158 13 G CA 0.911 46.059 45.100 0.080 0.000 0.771 13 G HN 0.472 nan 8.290 nan 0.000 0.545 14 K N 0.250 120.576 120.400 -0.123 0.000 2.009 14 K HA -0.031 4.287 4.320 -0.002 0.000 0.210 14 K C 2.658 179.022 176.600 -0.394 0.000 1.049 14 K CA 1.589 57.544 56.287 -0.552 0.000 0.929 14 K CB -0.742 31.558 32.500 -0.332 0.000 0.714 14 K HN 0.196 nan 8.250 nan 0.000 0.440 15 G N 1.396 110.097 108.800 -0.165 0.000 2.446 15 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.217 15 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.217 15 G C 1.528 176.257 174.900 -0.285 0.000 1.168 15 G CA 1.048 45.968 45.100 -0.301 0.000 0.771 15 G HN 0.252 nan 8.290 nan 0.000 0.551 16 L N 0.538 121.797 121.223 0.059 0.000 2.056 16 L HA -0.036 4.303 4.340 -0.002 0.000 0.207 16 L C 3.439 180.305 176.870 -0.006 0.000 1.078 16 L CA 0.997 55.907 54.840 0.116 0.000 0.749 16 L CB -0.423 41.735 42.059 0.164 0.000 0.901 16 L HN 0.316 nan 8.230 nan 0.000 0.433 17 A N 0.199 122.975 122.820 -0.073 0.000 1.877 17 A HA -0.171 4.148 4.320 -0.002 0.000 0.216 17 A C 2.242 179.779 177.584 -0.078 0.000 1.186 17 A CA 1.460 53.464 52.037 -0.054 0.000 0.620 17 A CB -0.706 18.255 19.000 -0.064 0.000 0.822 17 A HN 0.342 nan 8.150 nan 0.000 0.443 18 L N -1.182 119.929 121.223 -0.187 0.000 1.994 18 L HA -0.203 4.136 4.340 -0.002 0.000 0.208 18 L C 2.932 179.748 176.870 -0.090 0.000 1.071 18 L CA 1.739 56.495 54.840 -0.140 0.000 0.745 18 L CB -0.545 41.396 42.059 -0.197 0.000 0.892 18 L HN 0.351 nan 8.230 nan 0.000 0.431 19 R N -0.032 120.394 120.500 -0.123 0.000 2.066 19 R HA -0.088 4.250 4.340 -0.002 0.000 0.232 19 R C 2.303 178.619 176.300 0.027 0.000 1.131 19 R CA 1.097 57.157 56.100 -0.068 0.000 0.955 19 R CB -0.390 29.841 30.300 -0.115 0.000 0.851 19 R HN 0.287 nan 8.270 nan 0.000 0.432 20 L N 0.206 121.466 121.223 0.063 0.000 2.093 20 L HA -0.077 4.261 4.340 -0.002 0.000 0.208 20 L C 2.666 179.642 176.870 0.178 0.000 1.085 20 L CA 0.979 55.918 54.840 0.165 0.000 0.755 20 L CB -0.528 41.599 42.059 0.113 0.000 0.904 20 L HN 0.250 nan 8.230 nan 0.000 0.435 21 A N -0.344 122.533 122.820 0.095 0.000 1.902 21 A HA -0.183 4.135 4.320 -0.002 0.000 0.217 21 A C 2.339 179.945 177.584 0.036 0.000 1.181 21 A CA 2.233 54.313 52.037 0.073 0.000 0.623 21 A CB -0.867 18.167 19.000 0.057 0.000 0.818 21 A HN 0.352 nan 8.150 nan 0.000 0.443 22 T N 0.344 114.911 114.554 0.021 0.000 2.881 22 T HA -0.024 4.324 4.350 -0.002 0.000 0.270 22 T C 1.512 176.209 174.700 -0.005 0.000 1.068 22 T CA 1.175 63.276 62.100 0.001 0.000 1.131 22 T CB -0.308 68.554 68.868 -0.011 0.000 0.871 22 T HN 0.353 nan 8.240 nan 0.000 0.479 23 L N 0.129 121.360 121.223 0.013 0.000 2.552 23 L HA 0.220 4.559 4.340 -0.002 0.000 0.227 23 L C 1.960 178.745 176.870 -0.142 0.000 1.146 23 L CA 0.536 55.365 54.840 -0.018 0.000 0.858 23 L CB -0.182 41.922 42.059 0.075 0.000 0.969 23 L HN 0.500 nan 8.230 nan 0.000 0.451 24 G N -1.789 106.937 108.800 -0.124 0.000 2.184 24 G HA2 -0.191 3.767 3.960 -0.002 0.000 0.206 24 G HA3 -0.191 3.767 3.960 -0.002 0.000 0.206 24 G C 0.205 174.972 174.900 -0.222 0.000 0.995 24 G CA -0.573 44.424 45.100 -0.173 0.000 0.651 24 G HN 0.323 nan 8.290 nan 0.000 0.511 25 H N 0.975 120.057 119.070 0.020 0.000 2.551 25 H HA 0.397 4.952 4.556 -0.002 0.000 0.358 25 H C 0.174 175.518 175.328 0.026 0.000 1.151 25 H CA 0.156 56.218 56.048 0.024 0.000 1.374 25 H CB 0.802 30.582 29.762 0.029 0.000 1.473 25 H HN 0.428 nan 8.280 nan 0.000 0.574 26 E N 2.173 122.465 120.200 0.153 0.000 2.130 26 E HA 0.216 4.564 4.350 -0.002 0.000 0.284 26 E C -0.109 176.551 176.600 0.100 0.000 1.018 26 E CA -0.448 56.010 56.400 0.096 0.000 0.817 26 E CB 0.935 30.677 29.700 0.070 0.000 1.078 26 E HN 0.236 nan 8.360 nan 0.000 0.396 27 I N 3.527 124.153 120.570 0.092 0.000 2.377 27 I HA 0.261 4.430 4.170 -0.002 0.000 0.293 27 I C -0.157 176.007 176.117 0.080 0.000 0.987 27 I CA -0.821 60.532 61.300 0.089 0.000 1.185 27 I CB 1.503 39.564 38.000 0.102 0.000 1.341 27 I HN 0.236 nan 8.210 nan 0.000 0.455 28 V N 6.940 126.897 119.914 0.071 0.000 2.378 28 V HA 0.332 4.450 4.120 -0.002 0.000 0.288 28 V C 0.099 176.235 176.094 0.069 0.000 1.016 28 V CA -0.789 61.547 62.300 0.060 0.000 0.840 28 V CB 2.105 33.954 31.823 0.044 0.000 0.994 28 V HN 0.410 nan 8.190 nan 0.000 0.431 29 V N 4.439 124.396 119.914 0.072 0.000 2.461 29 V HA 0.605 4.724 4.120 -0.002 0.000 0.275 29 V C 0.937 177.056 176.094 0.041 0.000 1.047 29 V CA 0.060 62.407 62.300 0.080 0.000 0.955 29 V CB 1.356 33.219 31.823 0.067 0.000 0.988 29 V HN 0.947 nan 8.190 nan 0.000 0.471 30 G N 2.992 111.819 108.800 0.045 0.000 2.400 30 G HA2 0.632 4.591 3.960 -0.002 0.000 0.333 30 G HA3 0.632 4.591 3.960 -0.002 0.000 0.333 30 G C -0.617 174.296 174.900 0.022 0.000 1.143 30 G CA -0.272 44.845 45.100 0.028 0.000 0.914 30 G HN 0.733 nan 8.290 nan 0.000 0.480 31 S N -0.435 115.271 115.700 0.009 0.000 2.656 31 S HA 0.445 4.913 4.470 -0.002 0.000 0.273 31 S C 1.022 175.621 174.600 -0.002 0.000 1.168 31 S CA -0.606 57.596 58.200 0.003 0.000 0.817 31 S CB 1.821 65.017 63.200 -0.007 0.000 1.146 31 S HN 0.534 nan 8.310 nan 0.000 0.475 32 R N 1.035 121.530 120.500 -0.007 0.000 2.075 32 R HA 0.203 4.542 4.340 -0.002 0.000 0.232 32 R C 0.272 176.564 176.300 -0.013 0.000 1.126 32 R CA 1.556 57.649 56.100 -0.012 0.000 0.963 32 R CB -0.045 30.244 30.300 -0.020 0.000 0.858 32 R HN 0.408 nan 8.270 nan 0.000 0.435 33 R N 0.731 121.222 120.500 -0.014 0.000 2.393 33 R HA 0.084 4.423 4.340 -0.002 0.000 0.310 33 R C 0.510 176.801 176.300 -0.015 0.000 0.968 33 R CA -0.224 55.867 56.100 -0.015 0.000 0.867 33 R CB 1.300 31.590 30.300 -0.016 0.000 1.124 33 R HN 0.304 nan 8.270 nan 0.000 0.450 34 E N 2.407 122.600 120.200 -0.012 0.000 2.097 34 E HA -0.281 4.067 4.350 -0.002 0.000 0.196 34 E C 1.242 177.832 176.600 -0.017 0.000 1.000 34 E CA 1.769 58.162 56.400 -0.012 0.000 0.804 34 E CB 0.263 29.958 29.700 -0.009 0.000 0.740 34 E HN 0.654 nan 8.360 nan 0.000 0.454 35 E N 0.458 120.648 120.200 -0.018 0.000 2.110 35 E HA -0.232 4.117 4.350 -0.002 0.000 0.193 35 E C 2.063 178.646 176.600 -0.029 0.000 0.988 35 E CA 1.254 57.641 56.400 -0.021 0.000 0.804 35 E CB -0.011 29.678 29.700 -0.018 0.000 0.745 35 E HN 0.098 nan 8.360 nan 0.000 0.458 36 K N -0.150 120.232 120.400 -0.029 0.000 2.155 36 K HA -0.048 4.271 4.320 -0.002 0.000 0.203 36 K C 1.960 178.528 176.600 -0.053 0.000 1.052 36 K CA 0.913 57.177 56.287 -0.038 0.000 0.948 36 K CB -0.073 32.410 32.500 -0.030 0.000 0.728 36 K HN 0.150 nan 8.250 nan 0.000 0.448 37 A N 1.418 124.212 122.820 -0.043 0.000 1.930 37 A HA -0.148 4.171 4.320 -0.002 0.000 0.217 37 A C 1.761 179.303 177.584 -0.070 0.000 1.175 37 A CA 1.462 53.468 52.037 -0.051 0.000 0.627 37 A CB -0.379 18.606 19.000 -0.025 0.000 0.815 37 A HN 0.459 nan 8.150 nan 0.000 0.443 38 E N -0.164 120.004 120.200 -0.052 0.000 2.110 38 E HA -0.107 4.241 4.350 -0.002 0.000 0.193 38 E C 2.231 178.787 176.600 -0.073 0.000 0.988 38 E CA 0.988 57.358 56.400 -0.051 0.000 0.804 38 E CB -0.256 29.424 29.700 -0.032 0.000 0.745 38 E HN 0.631 nan 8.360 nan 0.000 0.458 39 A N 1.116 123.888 122.820 -0.080 0.000 1.929 39 A HA -0.157 4.162 4.320 -0.002 0.000 0.216 39 A C 2.038 179.528 177.584 -0.157 0.000 1.176 39 A CA 1.302 53.284 52.037 -0.091 0.000 0.628 39 A CB -0.162 18.797 19.000 -0.069 0.000 0.816 39 A HN -0.045 nan 8.150 nan 0.000 0.444 40 K N 0.221 120.489 120.400 -0.219 0.000 2.057 40 K HA 0.063 4.382 4.320 -0.002 0.000 0.206 40 K C 2.049 178.253 176.600 -0.660 0.000 1.050 40 K CA 1.448 57.473 56.287 -0.437 0.000 0.935 40 K CB -0.573 31.686 32.500 -0.402 0.000 0.715 40 K HN 0.341 nan 8.250 nan 0.000 0.439 41 A N 0.420 123.018 122.820 -0.371 0.000 1.902 41 A HA -0.090 4.228 4.320 -0.002 0.000 0.217 41 A C 2.333 179.847 177.584 -0.115 0.000 1.181 41 A CA 2.064 53.974 52.037 -0.210 0.000 0.623 41 A CB -1.003 17.958 19.000 -0.066 0.000 0.818 41 A HN 0.363 nan 8.150 nan 0.000 0.443 42 A N -0.206 122.550 122.820 -0.106 0.000 1.902 42 A HA -0.214 4.104 4.320 -0.002 0.000 0.217 42 A C 2.053 179.618 177.584 -0.032 0.000 1.181 42 A CA 1.883 53.892 52.037 -0.048 0.000 0.623 42 A CB -0.602 18.371 19.000 -0.046 0.000 0.818 42 A HN 0.703 nan 8.150 nan 0.000 0.443 43 E N -1.431 118.718 120.200 -0.085 0.000 2.118 43 E HA -0.235 4.114 4.350 -0.002 0.000 0.195 43 E C 1.745 178.421 176.600 0.126 0.000 0.992 43 E CA 1.508 57.898 56.400 -0.017 0.000 0.804 43 E CB -0.272 29.387 29.700 -0.067 0.000 0.741 43 E HN 0.678 nan 8.360 nan 0.000 0.458 44 Y N 0.539 120.844 120.300 0.008 0.000 2.200 44 Y HA -0.029 4.519 4.550 -0.002 0.000 0.290 44 Y C 2.472 178.375 175.900 0.005 0.000 1.137 44 Y CA 0.939 59.043 58.100 0.007 0.000 1.163 44 Y CB -0.828 37.638 38.460 0.010 0.000 0.988 44 Y HN 0.041 nan 8.280 nan 0.000 0.518 45 R N 0.442 121.040 120.500 0.163 0.000 2.120 45 R HA -0.136 4.202 4.340 -0.002 0.000 0.234 45 R C 2.252 178.591 176.300 0.064 0.000 1.123 45 R CA 1.148 57.302 56.100 0.091 0.000 0.975 45 R CB -0.030 30.304 30.300 0.057 0.000 0.866 45 R HN 0.263 nan 8.270 nan 0.000 0.446 46 R N -0.216 120.322 120.500 0.062 0.000 2.148 46 R HA -0.040 4.299 4.340 -0.002 0.000 0.227 46 R C 2.121 178.447 176.300 0.043 0.000 1.103 46 R CA 1.092 57.218 56.100 0.043 0.000 0.983 46 R CB -0.057 30.264 30.300 0.036 0.000 0.874 46 R HN 0.311 nan 8.270 nan 0.000 0.451 47 I N -0.058 120.549 120.570 0.061 0.000 2.339 47 I HA -0.122 4.047 4.170 -0.002 0.000 0.245 47 I C 2.466 178.597 176.117 0.022 0.000 1.096 47 I CA 0.880 62.205 61.300 0.041 0.000 1.408 47 I CB -0.340 37.688 38.000 0.047 0.000 1.092 47 I HN 0.107 nan 8.210 nan 0.000 0.423 48 A N 0.396 123.234 122.820 0.030 0.000 1.969 48 A HA 0.208 4.527 4.320 -0.002 0.000 0.218 48 A C 1.634 179.226 177.584 0.012 0.000 1.169 48 A CA 1.465 53.511 52.037 0.014 0.000 0.635 48 A CB -0.761 18.252 19.000 0.023 0.000 0.810 48 A HN 0.596 nan 8.150 nan 0.000 0.445 49 G N -0.645 108.167 108.800 0.020 0.000 2.578 49 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.232 49 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.232 49 G C -0.292 174.617 174.900 0.015 0.000 1.176 49 G CA 0.218 45.326 45.100 0.013 0.000 0.968 49 G HN 0.551 nan 8.290 nan 0.000 0.583 50 D N 2.430 122.835 120.400 0.008 0.000 2.508 50 D HA 0.616 5.254 4.640 -0.002 0.000 0.224 50 D C 0.369 176.674 176.300 0.009 0.000 1.171 50 D CA 1.125 55.129 54.000 0.008 0.000 1.006 50 D CB -0.293 40.508 40.800 0.003 0.000 1.073 50 D HN 1.122 nan 8.370 nan 0.000 0.513 51 A N 1.735 124.565 122.820 0.018 0.000 2.556 51 A HA 0.563 4.881 4.320 -0.002 0.000 0.294 51 A C -0.538 177.065 177.584 0.031 0.000 1.091 51 A CA -0.808 51.242 52.037 0.022 0.000 0.704 51 A CB 1.741 20.756 19.000 0.027 0.000 1.300 51 A HN 0.201 nan 8.150 nan 0.000 0.406 52 S N 1.097 116.818 115.700 0.034 0.000 2.473 52 S HA 0.567 5.035 4.470 -0.002 0.000 0.312 52 S C -0.660 173.975 174.600 0.059 0.000 1.087 52 S CA -0.265 57.960 58.200 0.041 0.000 1.077 52 S CB -1.140 62.082 63.200 0.036 0.000 1.065 52 S HN 0.400 nan 8.310 nan 0.000 0.510 53 I N 4.658 125.266 120.570 0.063 0.000 2.468 53 I HA 0.306 4.474 4.170 -0.002 0.000 0.284 53 I C -0.243 175.909 176.117 0.059 0.000 1.038 53 I CA -0.448 60.903 61.300 0.086 0.000 1.083 53 I CB 2.248 40.327 38.000 0.131 0.000 1.223 53 I HN 0.378 nan 8.210 nan 0.000 0.443 54 T N 3.600 118.184 114.554 0.051 0.000 2.912 54 T HA 0.648 4.996 4.350 -0.002 0.000 0.288 54 T C 0.093 174.806 174.700 0.021 0.000 1.030 54 T CA -0.714 61.403 62.100 0.028 0.000 1.020 54 T CB 2.095 70.979 68.868 0.027 0.000 1.056 54 T HN 0.698 nan 8.240 nan 0.000 0.480 55 G N 1.373 110.174 108.800 0.001 0.000 2.416 55 G HA2 0.745 4.704 3.960 -0.002 0.000 0.329 55 G HA3 0.745 4.704 3.960 -0.002 0.000 0.329 55 G C -1.038 173.861 174.900 -0.002 0.000 1.173 55 G CA -0.620 44.475 45.100 -0.008 0.000 0.929 55 G HN 0.597 nan 8.290 nan 0.000 0.475 56 M N 0.200 119.801 119.600 0.001 0.000 2.721 56 M HA 0.336 4.815 4.480 -0.002 0.000 0.271 56 M C -0.657 175.644 176.300 0.002 0.000 1.259 56 M CA -0.917 54.384 55.300 0.003 0.000 0.835 56 M CB 2.643 35.249 32.600 0.009 0.000 1.689 56 M HN 0.356 nan 8.290 nan 0.000 0.470 57 K N 0.886 121.286 120.400 0.001 0.000 2.319 57 K HA 0.155 4.474 4.320 -0.002 0.000 0.265 57 K C 0.504 177.107 176.600 0.005 0.000 1.000 57 K CA -0.425 55.862 56.287 0.000 0.000 0.943 57 K CB 0.380 32.879 32.500 -0.002 0.000 0.950 57 K HN 0.473 nan 8.250 nan 0.000 0.485 58 N N 2.516 121.219 118.700 0.006 0.000 2.060 58 N HA -0.208 4.530 4.740 -0.002 0.000 0.195 58 N C 1.248 176.764 175.510 0.011 0.000 1.028 58 N CA 1.707 54.764 53.050 0.011 0.000 0.861 58 N CB -0.096 38.398 38.487 0.011 0.000 1.029 58 N HN 0.507 nan 8.380 nan 0.000 0.428 59 E N 0.902 121.106 120.200 0.007 0.000 2.058 59 E HA -0.136 4.213 4.350 -0.002 0.000 0.194 59 E C 1.460 178.065 176.600 0.009 0.000 0.997 59 E CA 1.124 57.529 56.400 0.007 0.000 0.801 59 E CB -0.243 29.459 29.700 0.003 0.000 0.746 59 E HN 0.384 nan 8.360 nan 0.000 0.450 60 D N -0.062 120.343 120.400 0.008 0.000 2.149 60 D HA -0.039 4.600 4.640 -0.002 0.000 0.201 60 D C 1.873 178.181 176.300 0.013 0.000 0.972 60 D CA 1.258 55.263 54.000 0.009 0.000 0.835 60 D CB -0.133 40.671 40.800 0.007 0.000 0.966 60 D HN 0.206 nan 8.370 nan 0.000 0.476 61 A N 1.432 124.261 122.820 0.015 0.000 1.877 61 A HA -0.062 4.256 4.320 -0.002 0.000 0.216 61 A C 2.363 179.960 177.584 0.021 0.000 1.186 61 A CA 2.145 54.195 52.037 0.021 0.000 0.620 61 A CB -0.697 18.317 19.000 0.024 0.000 0.822 61 A HN 0.228 nan 8.150 nan 0.000 0.443 62 A N -0.351 122.481 122.820 0.019 0.000 1.908 62 A HA -0.209 4.110 4.320 -0.002 0.000 0.218 62 A C 2.011 179.605 177.584 0.017 0.000 1.181 62 A CA 1.977 54.025 52.037 0.019 0.000 0.627 62 A CB -0.581 18.429 19.000 0.017 0.000 0.818 62 A HN 0.674 nan 8.150 nan 0.000 0.445 63 E N -0.343 119.866 120.200 0.015 0.000 2.153 63 E HA -0.063 4.286 4.350 -0.002 0.000 0.194 63 E C 1.819 178.428 176.600 0.016 0.000 0.988 63 E CA 1.013 57.421 56.400 0.014 0.000 0.811 63 E CB -0.213 29.494 29.700 0.012 0.000 0.746 63 E HN 0.550 nan 8.360 nan 0.000 0.466 64 A N 0.295 123.126 122.820 0.017 0.000 2.178 64 A HA 0.068 4.386 4.320 -0.002 0.000 0.211 64 A C 1.284 178.882 177.584 0.023 0.000 1.157 64 A CA 0.387 52.436 52.037 0.020 0.000 0.780 64 A CB -0.659 18.354 19.000 0.020 0.000 0.828 64 A HN 0.542 nan 8.150 nan 0.000 0.476 65 C N -1.597 117.717 119.300 0.023 0.000 2.403 65 C HA 0.615 5.074 4.460 -0.002 0.000 0.361 65 C C 0.824 175.828 174.990 0.022 0.000 1.274 65 C CA -0.316 58.717 59.018 0.025 0.000 2.433 65 C CB 0.880 28.634 27.740 0.024 0.000 2.323 65 C HN 0.466 nan 8.230 nan 0.000 0.614 66 D N 0.093 120.506 120.400 0.022 0.000 2.394 66 D HA 0.277 4.915 4.640 -0.002 0.000 0.226 66 D C 0.299 176.607 176.300 0.013 0.000 0.990 66 D CA 1.040 55.052 54.000 0.019 0.000 0.902 66 D CB 0.236 41.050 40.800 0.023 0.000 1.038 66 D HN 0.630 nan 8.370 nan 0.000 0.499 67 I N 0.664 121.239 120.570 0.009 0.000 2.545 67 I HA 0.484 4.653 4.170 -0.002 0.000 0.292 67 I C -0.805 175.317 176.117 0.008 0.000 1.040 67 I CA -0.989 60.313 61.300 0.003 0.000 1.068 67 I CB 2.398 40.391 38.000 -0.012 0.000 1.251 67 I HN -0.209 nan 8.210 nan 0.000 0.424 68 A N 6.030 128.856 122.820 0.011 0.000 2.304 68 A HA 0.767 5.086 4.320 -0.002 0.000 0.314 68 A C -0.850 176.742 177.584 0.013 0.000 1.187 68 A CA -0.519 51.528 52.037 0.016 0.000 0.810 68 A CB 1.162 20.174 19.000 0.020 0.000 1.183 68 A HN 0.420 nan 8.150 nan 0.000 0.487 69 V N 3.787 123.710 119.914 0.015 0.000 2.394 69 V HA 0.248 4.367 4.120 -0.002 0.000 0.282 69 V C 0.121 176.226 176.094 0.019 0.000 1.031 69 V CA -0.270 62.035 62.300 0.008 0.000 0.881 69 V CB 1.318 33.144 31.823 0.005 0.000 0.982 69 V HN 0.760 nan 8.190 nan 0.000 0.451 70 L N 5.210 126.443 121.223 0.017 0.000 2.395 70 L HA 0.195 4.533 4.340 -0.002 0.000 0.268 70 L C 1.063 177.954 176.870 0.035 0.000 1.223 70 L CA -0.072 54.789 54.840 0.036 0.000 1.093 70 L CB 0.016 42.107 42.059 0.053 0.000 1.349 70 L HN 0.841 nan 8.230 nan 0.000 0.427 71 T N -0.668 113.909 114.554 0.037 0.000 3.419 71 T HA 0.474 4.823 4.350 -0.002 0.000 0.228 71 T C 0.156 174.890 174.700 0.055 0.000 0.939 71 T CA -0.245 61.879 62.100 0.040 0.000 0.992 71 T CB -0.632 68.265 68.868 0.049 0.000 1.186 71 T HN 0.211 nan 8.240 nan 0.000 0.612 72 I N 0.658 121.267 120.570 0.065 0.000 2.785 72 I HA 0.479 4.648 4.170 -0.002 0.000 0.302 72 I C -2.352 173.824 176.117 0.099 0.000 1.069 72 I CA -3.223 58.123 61.300 0.076 0.000 1.045 72 I CB 2.202 40.245 38.000 0.073 0.000 1.236 72 I HN 0.069 nan 8.210 nan 0.000 0.429 73 P HA -0.056 nan 4.420 nan 0.000 0.270 73 P C 0.272 177.673 177.300 0.169 0.000 1.223 73 P CA -0.186 62.989 63.100 0.124 0.000 0.785 73 P CB 0.710 32.470 31.700 0.101 0.000 0.923 74 W N 2.511 123.800 121.300 -0.019 0.000 2.363 74 W HA -0.200 4.459 4.660 -0.002 0.000 0.296 74 W C 1.620 178.091 176.519 -0.080 0.000 1.212 74 W CA 1.412 58.734 57.345 -0.039 0.000 1.260 74 W CB -0.053 29.378 29.460 -0.049 0.000 1.131 74 W HN 0.551 nan 8.180 nan 0.000 0.530 75 E N 0.012 120.088 120.200 -0.208 0.000 2.113 75 E HA -0.331 4.018 4.350 -0.002 0.000 0.210 75 E C 0.714 176.854 176.600 -0.767 0.000 1.040 75 E CA 2.388 58.466 56.400 -0.536 0.000 0.847 75 E CB -0.556 28.870 29.700 -0.457 0.000 0.755 75 E HN 0.439 nan 8.360 nan 0.000 0.459 76 H N -1.804 117.140 119.070 -0.209 0.000 2.475 76 H HA 0.432 4.987 4.556 -0.002 0.000 0.276 76 H C 0.779 176.002 175.328 -0.174 0.000 1.126 76 H CA 0.155 56.088 56.048 -0.191 0.000 1.023 76 H CB 1.056 30.754 29.762 -0.107 0.000 1.669 76 H HN 0.250 nan 8.280 nan 0.000 0.573 77 A N 1.053 123.768 122.820 -0.175 0.000 1.898 77 A HA -0.100 4.219 4.320 -0.002 0.000 0.216 77 A C 1.880 179.412 177.584 -0.088 0.000 1.181 77 A CA 1.143 53.140 52.037 -0.066 0.000 0.620 77 A CB -0.143 18.902 19.000 0.074 0.000 0.819 77 A HN 0.264 nan 8.150 nan 0.000 0.442 78 I N 0.488 120.918 120.570 -0.234 0.000 2.315 78 I HA -0.162 4.006 4.170 -0.002 0.000 0.248 78 I C 1.678 177.750 176.117 -0.075 0.000 1.117 78 I CA 1.471 62.691 61.300 -0.134 0.000 1.404 78 I CB -1.619 36.263 38.000 -0.196 0.000 1.071 78 I HN 0.241 nan 8.210 nan 0.000 0.419 79 D N 0.547 120.899 120.400 -0.080 0.000 2.144 79 D HA -0.125 4.513 4.640 -0.002 0.000 0.200 79 D C 2.219 178.510 176.300 -0.015 0.000 0.978 79 D CA 1.382 55.362 54.000 -0.033 0.000 0.833 79 D CB -0.030 40.767 40.800 -0.006 0.000 0.961 79 D HN 0.200 nan 8.370 nan 0.000 0.470 80 T N -0.092 114.458 114.554 -0.007 0.000 2.737 80 T HA -0.100 4.248 4.350 -0.002 0.000 0.265 80 T C 1.975 176.680 174.700 0.008 0.000 1.038 80 T CA 1.366 63.469 62.100 0.004 0.000 1.144 80 T CB -0.351 68.527 68.868 0.018 0.000 0.866 80 T HN 0.171 nan 8.240 nan 0.000 0.434 81 A N 1.679 124.506 122.820 0.012 0.000 1.908 81 A HA -0.134 4.184 4.320 -0.002 0.000 0.218 81 A C 2.283 179.875 177.584 0.013 0.000 1.181 81 A CA 1.908 53.958 52.037 0.021 0.000 0.627 81 A CB -0.605 18.416 19.000 0.035 0.000 0.818 81 A HN 0.429 nan 8.150 nan 0.000 0.445 82 R N -0.421 120.082 120.500 0.005 0.000 2.081 82 R HA -0.167 4.172 4.340 -0.002 0.000 0.235 82 R C 1.362 177.663 176.300 0.002 0.000 1.131 82 R CA 1.813 57.915 56.100 0.002 0.000 0.960 82 R CB -0.345 29.952 30.300 -0.005 0.000 0.856 82 R HN 0.437 nan 8.270 nan 0.000 0.436 83 D N 0.410 120.810 120.400 -0.001 0.000 2.178 83 D HA -0.133 4.505 4.640 -0.002 0.000 0.201 83 D C 1.451 177.752 176.300 0.002 0.000 0.980 83 D CA 1.116 55.115 54.000 -0.002 0.000 0.842 83 D CB 0.090 40.886 40.800 -0.006 0.000 0.948 83 D HN 0.325 nan 8.370 nan 0.000 0.472 84 L N 0.290 121.517 121.223 0.006 0.000 2.667 84 L HA 0.144 4.483 4.340 -0.002 0.000 0.232 84 L C 2.064 178.941 176.870 0.011 0.000 1.138 84 L CA -0.151 54.694 54.840 0.009 0.000 0.921 84 L CB 0.152 42.219 42.059 0.012 0.000 1.180 84 L HN -0.107 nan 8.230 nan 0.000 0.487 85 K N 1.064 121.470 120.400 0.011 0.000 2.034 85 K HA -0.249 4.069 4.320 -0.002 0.000 0.214 85 K C 1.602 178.209 176.600 0.012 0.000 1.051 85 K CA 2.052 58.347 56.287 0.013 0.000 0.931 85 K CB 0.086 32.593 32.500 0.011 0.000 0.715 85 K HN 0.328 nan 8.250 nan 0.000 0.446 86 N N 0.602 119.308 118.700 0.009 0.000 2.309 86 N HA -0.112 4.627 4.740 -0.002 0.000 0.182 86 N C 1.815 177.331 175.510 0.010 0.000 1.018 86 N CA 1.233 54.288 53.050 0.009 0.000 0.876 86 N CB -0.116 38.375 38.487 0.007 0.000 0.972 86 N HN 0.358 nan 8.380 nan 0.000 0.434 87 I N 0.257 120.833 120.570 0.010 0.000 2.339 87 I HA -0.091 4.078 4.170 -0.002 0.000 0.245 87 I C 1.972 178.097 176.117 0.013 0.000 1.096 87 I CA 0.546 61.853 61.300 0.011 0.000 1.408 87 I CB -0.106 37.900 38.000 0.011 0.000 1.092 87 I HN -0.019 nan 8.210 nan 0.000 0.423 88 L N 1.098 122.330 121.223 0.015 0.000 2.156 88 L HA -0.123 4.216 4.340 -0.002 0.000 0.208 88 L C 2.726 179.607 176.870 0.017 0.000 1.095 88 L CA 0.991 55.842 54.840 0.017 0.000 0.770 88 L CB -0.658 41.413 42.059 0.020 0.000 0.914 88 L HN 0.333 nan 8.230 nan 0.000 0.439 89 R N 0.175 120.685 120.500 0.017 0.000 2.249 89 R HA -0.152 4.186 4.340 -0.002 0.000 0.230 89 R C 1.015 177.324 176.300 0.015 0.000 1.121 89 R CA 1.175 57.285 56.100 0.017 0.000 0.997 89 R CB -0.369 29.941 30.300 0.015 0.000 0.867 89 R HN 0.392 nan 8.270 nan 0.000 0.465 90 E N 0.638 120.847 120.200 0.014 0.000 2.481 90 E HA 0.145 4.493 4.350 -0.002 0.000 0.198 90 E C -0.110 176.498 176.600 0.014 0.000 1.027 90 E CA 0.237 56.645 56.400 0.013 0.000 0.900 90 E CB 0.402 30.109 29.700 0.012 0.000 0.993 90 E HN 0.226 nan 8.360 nan 0.000 0.482 91 K N 0.759 121.168 120.400 0.015 0.000 2.245 91 K HA 0.485 4.804 4.320 -0.002 0.000 0.234 91 K C 0.494 177.103 176.600 0.014 0.000 1.021 91 K CA -0.950 55.346 56.287 0.015 0.000 0.898 91 K CB 1.489 33.998 32.500 0.015 0.000 1.163 91 K HN -0.102 nan 8.250 nan 0.000 0.459 92 I N 1.505 122.083 120.570 0.012 0.000 2.416 92 I HA 0.096 4.265 4.170 -0.002 0.000 0.288 92 I C -0.275 175.849 176.117 0.011 0.000 1.051 92 I CA -0.670 60.637 61.300 0.011 0.000 1.375 92 I CB 1.006 39.010 38.000 0.007 0.000 1.407 92 I HN -0.048 nan 8.210 nan 0.000 0.516 93 V N 7.649 127.571 119.914 0.014 0.000 2.409 93 V HA 0.309 4.427 4.120 -0.002 0.000 0.291 93 V C -0.029 176.071 176.094 0.011 0.000 1.020 93 V CA -0.662 61.647 62.300 0.016 0.000 0.848 93 V CB 1.964 33.802 31.823 0.024 0.000 0.990 93 V HN 0.363 nan 8.190 nan 0.000 0.430 94 V N 4.029 123.943 119.914 0.001 0.000 2.394 94 V HA 0.458 4.576 4.120 -0.002 0.000 0.282 94 V C 0.335 176.414 176.094 -0.025 0.000 1.031 94 V CA -0.140 62.150 62.300 -0.017 0.000 0.881 94 V CB 1.851 33.654 31.823 -0.033 0.000 0.982 94 V HN 0.861 nan 8.190 nan 0.000 0.451 95 S N 6.953 122.634 115.700 -0.032 0.000 2.474 95 S HA 0.558 5.027 4.470 -0.002 0.000 0.321 95 S C -1.961 172.527 174.600 -0.187 0.000 1.080 95 S CA -1.362 56.818 58.200 -0.032 0.000 1.106 95 S CB 1.677 64.906 63.200 0.047 0.000 0.984 95 S HN 0.649 nan 8.310 nan 0.000 0.464 96 P HA 0.264 nan 4.420 nan 0.000 0.280 96 P C -0.216 176.994 177.300 -0.150 0.000 1.431 96 P CA -0.207 62.597 63.100 -0.494 0.000 1.058 96 P CB 0.084 31.605 31.700 -0.299 0.000 1.521 97 L N 0.285 121.509 121.223 0.001 0.000 2.456 97 L HA 0.260 4.598 4.340 -0.002 0.000 0.272 97 L C 0.300 177.157 176.870 -0.021 0.000 1.189 97 L CA -0.049 54.821 54.840 0.050 0.000 0.846 97 L CB 0.521 42.660 42.059 0.133 0.000 1.111 97 L HN -0.234 nan 8.230 nan 0.000 0.475 98 V N 2.997 122.809 119.914 -0.169 0.000 2.733 98 V HA 0.336 4.455 4.120 -0.002 0.000 0.306 98 V C -2.449 173.274 176.094 -0.619 0.000 1.084 98 V CA -1.353 60.771 62.300 -0.293 0.000 0.905 98 V CB 2.242 34.005 31.823 -0.099 0.000 1.010 98 V HN 0.589 nan 8.190 nan 0.000 0.424 99 P HA 0.451 nan 4.420 nan 0.000 0.288 99 P C -0.996 175.976 177.300 -0.546 0.000 1.363 99 P CA -0.178 62.304 63.100 -1.031 0.000 0.837 99 P CB 1.033 32.076 31.700 -1.095 0.000 0.981 100 V N 2.471 122.251 119.914 -0.224 0.000 2.735 100 V HA 0.585 4.704 4.120 -0.002 0.000 0.310 100 V C 0.041 176.157 176.094 0.038 0.000 1.061 100 V CA -0.524 61.742 62.300 -0.056 0.000 0.913 100 V CB 2.246 34.094 31.823 0.043 0.000 1.005 100 V HN 0.415 nan 8.190 nan 0.000 0.428 101 S N 3.657 119.391 115.700 0.056 0.000 2.503 101 S HA 0.696 5.165 4.470 -0.002 0.000 0.301 101 S C -0.639 173.970 174.600 0.016 0.000 1.087 101 S CA -0.772 57.450 58.200 0.037 0.000 1.042 101 S CB 1.280 64.484 63.200 0.006 0.000 1.043 101 S HN 0.778 nan 8.310 nan 0.000 0.489 102 R N 2.630 123.085 120.500 -0.076 0.000 2.393 102 R HA 0.642 4.981 4.340 -0.002 0.000 0.315 102 R C 0.001 176.137 176.300 -0.273 0.000 0.952 102 R CA -0.345 55.549 56.100 -0.343 0.000 0.842 102 R CB 0.878 30.996 30.300 -0.304 0.000 1.163 102 R HN 0.761 nan 8.270 nan 0.000 0.450 103 G N 0.911 109.527 108.800 -0.307 0.000 3.105 103 G HA2 0.464 4.423 3.960 -0.002 0.000 0.277 103 G HA3 0.464 4.423 3.960 -0.002 0.000 0.277 103 G C 0.211 175.017 174.900 -0.156 0.000 1.375 103 G CA -0.110 44.887 45.100 -0.171 0.000 0.962 103 G HN 0.614 nan 8.290 nan 0.000 0.541 104 A N -0.526 122.246 122.820 -0.079 0.000 1.978 104 A HA 0.009 4.327 4.320 -0.002 0.000 0.220 104 A C 1.874 179.464 177.584 0.012 0.000 1.170 104 A CA 1.698 53.711 52.037 -0.039 0.000 0.636 104 A CB -0.286 18.703 19.000 -0.018 0.000 0.810 104 A HN 0.488 nan 8.150 nan 0.000 0.448 105 K N -1.046 119.367 120.400 0.021 0.000 2.410 105 K HA 0.383 4.702 4.320 -0.002 0.000 0.200 105 K C 0.670 177.377 176.600 0.179 0.000 1.023 105 K CA 0.360 56.702 56.287 0.092 0.000 1.149 105 K CB 0.177 32.700 32.500 0.037 0.000 0.859 105 K HN 0.615 nan 8.250 nan 0.000 0.514 106 G N 0.797 109.644 108.800 0.078 0.000 2.318 106 G HA2 -0.136 3.822 3.960 -0.002 0.000 0.367 106 G HA3 -0.136 3.822 3.960 -0.002 0.000 0.367 106 G C -1.458 173.332 174.900 -0.182 0.000 1.260 106 G CA -1.111 44.045 45.100 0.094 0.000 1.055 106 G HN 0.038 nan 8.290 nan 0.000 0.484 107 F N 1.561 121.574 119.950 0.105 0.000 2.422 107 F HA 0.723 5.247 4.527 -0.004 0.000 0.333 107 F C 1.086 176.923 175.800 0.060 0.000 1.095 107 F CA 0.313 58.347 58.000 0.057 0.000 1.038 107 F CB 2.381 41.402 39.000 0.036 0.000 1.156 107 F HN 0.725 nan 8.300 nan 0.000 0.483 108 T N -0.967 113.704 114.554 0.195 0.000 2.906 108 T HA 0.390 4.738 4.350 -0.002 0.000 0.295 108 T C -1.393 173.388 174.700 0.135 0.000 1.075 108 T CA -0.795 61.392 62.100 0.146 0.000 1.005 108 T CB 1.274 70.193 68.868 0.086 0.000 1.136 108 T HN 0.418 nan 8.240 nan 0.000 0.498 109 Y N 2.448 122.757 120.300 0.014 0.000 2.436 109 Y HA 0.380 4.928 4.550 -0.003 0.000 0.343 109 Y C 1.373 177.261 175.900 -0.019 0.000 1.008 109 Y CA -0.227 57.857 58.100 -0.027 0.000 1.241 109 Y CB 0.803 39.235 38.460 -0.046 0.000 1.153 109 Y HN 0.860 nan 8.280 nan 0.000 0.521 110 S N 1.984 117.463 115.700 -0.369 0.000 2.614 110 S HA 0.245 4.713 4.470 -0.002 0.000 0.230 110 S C 0.259 174.743 174.600 -0.192 0.000 0.952 110 S CA -0.167 57.917 58.200 -0.194 0.000 0.949 110 S CB -0.044 63.094 63.200 -0.105 0.000 0.786 110 S HN 0.424 nan 8.310 nan 0.000 0.478 111 S N -0.130 115.375 115.700 -0.324 0.000 2.570 111 S HA 0.486 4.955 4.470 -0.002 0.000 0.286 111 S C 0.339 174.986 174.600 0.080 0.000 1.099 111 S CA -0.557 57.573 58.200 -0.117 0.000 0.913 111 S CB 1.498 64.582 63.200 -0.194 0.000 1.085 111 S HN 0.164 nan 8.310 nan 0.000 0.480 112 E N 1.821 122.073 120.200 0.087 0.000 2.122 112 E HA 0.126 4.475 4.350 -0.002 0.000 0.190 112 E C 0.248 176.918 176.600 0.116 0.000 0.977 112 E CA 0.916 57.378 56.400 0.103 0.000 0.820 112 E CB 0.099 29.838 29.700 0.065 0.000 0.770 112 E HN 0.529 nan 8.360 nan 0.000 0.462 113 R N 0.571 121.133 120.500 0.103 0.000 2.720 113 R HA 0.366 4.704 4.340 -0.002 0.000 0.272 113 R C 0.320 176.688 176.300 0.113 0.000 0.991 113 R CA -0.396 55.761 56.100 0.094 0.000 1.010 113 R CB 1.387 31.734 30.300 0.077 0.000 1.141 113 R HN -0.032 nan 8.270 nan 0.000 0.494 114 S N 0.420 116.178 115.700 0.097 0.000 2.603 114 S HA 0.197 4.666 4.470 -0.002 0.000 0.268 114 S C 1.195 175.798 174.600 0.005 0.000 1.317 114 S CA -0.236 58.018 58.200 0.089 0.000 1.012 114 S CB 1.588 64.820 63.200 0.053 0.000 0.926 114 S HN 0.727 nan 8.310 nan 0.000 0.539 115 A N 2.408 125.144 122.820 -0.140 0.000 1.902 115 A HA 0.119 4.437 4.320 -0.002 0.000 0.217 115 A C 2.409 180.022 177.584 0.049 0.000 1.181 115 A CA 1.840 53.748 52.037 -0.215 0.000 0.623 115 A CB -1.680 16.977 19.000 -0.572 0.000 0.818 115 A HN 1.386 nan 8.150 nan 0.000 0.443 116 A N -0.252 122.597 122.820 0.049 0.000 1.902 116 A HA -0.176 4.143 4.320 -0.002 0.000 0.217 116 A C 1.916 179.547 177.584 0.077 0.000 1.181 116 A CA 1.690 53.776 52.037 0.082 0.000 0.623 116 A CB -0.524 18.527 19.000 0.085 0.000 0.818 116 A HN 0.640 nan 8.150 nan 0.000 0.443 117 E N -0.427 119.811 120.200 0.065 0.000 2.150 117 E HA -0.102 4.247 4.350 -0.002 0.000 0.193 117 E C 1.818 178.465 176.600 0.079 0.000 0.985 117 E CA 1.013 57.449 56.400 0.061 0.000 0.814 117 E CB -0.241 29.488 29.700 0.048 0.000 0.752 117 E HN 0.703 nan 8.360 nan 0.000 0.466 118 I N 0.465 121.102 120.570 0.112 0.000 2.252 118 I HA -0.236 3.933 4.170 -0.002 0.000 0.245 118 I C 2.258 178.451 176.117 0.127 0.000 1.102 118 I CA 0.666 62.048 61.300 0.137 0.000 1.385 118 I CB -0.102 38.035 38.000 0.228 0.000 1.064 118 I HN -0.004 nan 8.210 nan 0.000 0.414 119 V N 1.036 121.037 119.914 0.145 0.000 2.343 119 V HA -0.297 3.821 4.120 -0.002 0.000 0.247 119 V C 2.720 178.860 176.094 0.077 0.000 1.051 119 V CA 2.018 64.388 62.300 0.118 0.000 1.036 119 V CB -0.943 30.958 31.823 0.130 0.000 0.654 119 V HN 0.495 nan 8.190 nan 0.000 0.451 120 A N -0.356 122.505 122.820 0.068 0.000 1.902 120 A HA -0.287 4.032 4.320 -0.002 0.000 0.217 120 A C 2.283 179.893 177.584 0.043 0.000 1.181 120 A CA 2.075 54.141 52.037 0.049 0.000 0.623 120 A CB -0.499 18.527 19.000 0.043 0.000 0.818 120 A HN 0.662 nan 8.150 nan 0.000 0.443 121 E N -0.160 120.069 120.200 0.048 0.000 2.051 121 E HA -0.134 4.214 4.350 -0.002 0.000 0.192 121 E C 1.830 178.452 176.600 0.036 0.000 0.991 121 E CA 1.541 57.965 56.400 0.040 0.000 0.799 121 E CB -0.149 29.578 29.700 0.045 0.000 0.748 121 E HN 0.307 nan 8.360 nan 0.000 0.449 122 V N 1.376 121.315 119.914 0.042 0.000 2.343 122 V HA -0.241 3.878 4.120 -0.002 0.000 0.247 122 V C 2.372 178.482 176.094 0.027 0.000 1.051 122 V CA 1.465 63.783 62.300 0.032 0.000 1.036 122 V CB -0.408 31.435 31.823 0.032 0.000 0.654 122 V HN 0.357 nan 8.190 nan 0.000 0.451 123 L N -0.511 120.731 121.223 0.031 0.000 2.478 123 L HA 0.058 4.397 4.340 -0.002 0.000 0.223 123 L C 0.860 177.744 176.870 0.023 0.000 1.140 123 L CA 0.425 55.281 54.840 0.026 0.000 0.842 123 L CB -0.656 41.421 42.059 0.030 0.000 0.953 123 L HN 0.424 nan 8.230 nan 0.000 0.452 124 E N 0.506 120.720 120.200 0.023 0.000 2.252 124 E HA -0.212 4.137 4.350 -0.002 0.000 0.218 124 E C 0.053 176.664 176.600 0.019 0.000 1.253 124 E CA 0.407 56.819 56.400 0.020 0.000 0.705 124 E CB -1.262 28.448 29.700 0.016 0.000 1.172 124 E HN 0.341 nan 8.360 nan 0.000 0.369 125 S N -0.801 114.913 115.700 0.022 0.000 2.542 125 S HA 0.355 4.824 4.470 -0.002 0.000 0.293 125 S C 0.438 175.051 174.600 0.021 0.000 1.089 125 S CA -0.704 57.508 58.200 0.021 0.000 0.961 125 S CB 1.626 64.840 63.200 0.022 0.000 1.062 125 S HN 0.258 nan 8.310 nan 0.000 0.483 126 E N 1.670 121.881 120.200 0.018 0.000 2.481 126 E HA 0.161 4.509 4.350 -0.002 0.000 0.198 126 E C 0.155 176.765 176.600 0.016 0.000 1.027 126 E CA 0.057 56.466 56.400 0.016 0.000 0.900 126 E CB 0.363 30.071 29.700 0.013 0.000 0.993 126 E HN 0.482 nan 8.360 nan 0.000 0.482 127 K N 1.224 121.634 120.400 0.017 0.000 2.675 127 K HA 0.190 4.508 4.320 -0.002 0.000 0.213 127 K C -0.434 176.178 176.600 0.019 0.000 1.074 127 K CA -0.123 56.174 56.287 0.017 0.000 1.172 127 K CB 1.097 33.606 32.500 0.015 0.000 0.927 127 K HN -0.113 nan 8.250 nan 0.000 0.471 128 V N 1.747 121.674 119.914 0.023 0.000 2.498 128 V HA 0.173 4.291 4.120 -0.002 0.000 0.279 128 V C 0.031 176.140 176.094 0.026 0.000 1.048 128 V CA -0.625 61.691 62.300 0.027 0.000 0.967 128 V CB 1.631 33.476 31.823 0.037 0.000 0.988 128 V HN -0.076 nan 8.190 nan 0.000 0.473 129 V N 3.909 123.836 119.914 0.022 0.000 2.487 129 V HA 0.388 4.506 4.120 -0.002 0.000 0.298 129 V C 0.103 176.214 176.094 0.027 0.000 1.028 129 V CA -0.398 61.915 62.300 0.022 0.000 0.860 129 V CB 2.050 33.880 31.823 0.011 0.000 0.991 129 V HN 0.850 nan 8.190 nan 0.000 0.427 130 S N 3.670 119.405 115.700 0.058 0.000 2.430 130 S HA 0.830 5.299 4.470 -0.002 0.000 0.289 130 S C -0.179 174.499 174.600 0.131 0.000 1.143 130 S CA 0.308 58.581 58.200 0.123 0.000 1.067 130 S CB 0.441 63.752 63.200 0.185 0.000 0.964 130 S HN 1.324 nan 8.310 nan 0.000 0.485 131 A N 3.759 126.527 122.820 -0.086 0.000 2.608 131 A HA 0.669 4.988 4.320 -0.002 0.000 0.292 131 A C -0.030 177.310 177.584 -0.408 0.000 1.066 131 A CA -0.657 51.306 52.037 -0.123 0.000 0.676 131 A CB 0.135 19.107 19.000 -0.047 0.000 1.277 131 A HN 1.393 nan 8.150 nan 0.000 0.413 132 L N -0.092 120.992 121.223 -0.232 0.000 4.800 132 L HA -0.293 4.046 4.340 -0.002 0.000 0.412 132 L C 1.095 177.785 176.870 -0.300 0.000 1.063 132 L CA 1.055 55.736 54.840 -0.264 0.000 1.114 132 L CB -2.341 39.568 42.059 -0.250 0.000 2.089 132 L HN 1.037 nan 8.230 nan 0.000 0.686 133 H N -0.849 118.140 119.070 -0.136 0.000 2.421 133 H HA -0.047 4.508 4.556 -0.002 0.000 0.298 133 H C 1.925 177.132 175.328 -0.203 0.000 1.087 133 H CA 1.710 57.672 56.048 -0.142 0.000 1.330 133 H CB -0.142 29.556 29.762 -0.107 0.000 1.388 133 H HN 0.603 nan 8.280 nan 0.000 0.526 134 T N -0.891 113.597 114.554 -0.111 0.000 3.242 134 T HA 0.269 4.618 4.350 -0.002 0.000 0.253 134 T C -0.073 174.320 174.700 -0.511 0.000 0.946 134 T CA -0.450 61.489 62.100 -0.269 0.000 0.944 134 T CB -0.611 68.114 68.868 -0.238 0.000 1.122 134 T HN 0.001 nan 8.240 nan 0.000 0.546 135 I N 2.701 122.956 120.570 -0.524 0.000 2.330 135 I HA 0.386 4.555 4.170 -0.002 0.000 0.286 135 I C -2.546 173.196 176.117 -0.625 0.000 1.025 135 I CA -3.370 57.462 61.300 -0.780 0.000 1.197 135 I CB 0.945 38.467 38.000 -0.797 0.000 1.358 135 I HN 0.044 nan 8.210 nan 0.000 0.467 136 P HA 0.055 nan 4.420 nan 0.000 0.257 136 P C 0.796 178.010 177.300 -0.144 0.000 1.189 136 P CA 0.224 63.111 63.100 -0.356 0.000 0.780 136 P CB 0.782 32.303 31.700 -0.298 0.000 0.772 137 A N 5.389 128.157 122.820 -0.086 0.000 1.851 137 A HA -0.221 4.097 4.320 -0.002 0.000 0.216 137 A C 2.155 179.797 177.584 0.096 0.000 1.195 137 A CA 2.254 54.304 52.037 0.021 0.000 0.622 137 A CB -1.505 17.497 19.000 0.003 0.000 0.831 137 A HN 0.484 nan 8.150 nan 0.000 0.444 138 A N -0.572 122.288 122.820 0.066 0.000 1.902 138 A HA -0.170 4.149 4.320 -0.002 0.000 0.217 138 A C 2.256 179.912 177.584 0.120 0.000 1.181 138 A CA 1.624 53.708 52.037 0.079 0.000 0.623 138 A CB -0.474 18.559 19.000 0.056 0.000 0.818 138 A HN 0.572 nan 8.150 nan 0.000 0.443 139 R N -2.162 118.434 120.500 0.159 0.000 2.075 139 R HA -0.080 4.258 4.340 -0.002 0.000 0.232 139 R C 1.948 178.425 176.300 0.295 0.000 1.126 139 R CA 1.493 57.735 56.100 0.236 0.000 0.963 139 R CB -0.456 30.045 30.300 0.335 0.000 0.858 139 R HN 0.546 nan 8.270 nan 0.000 0.435 140 F N 1.266 121.276 119.950 0.099 0.000 2.293 140 F HA -0.025 4.500 4.527 -0.002 0.000 0.300 140 F C 2.039 177.881 175.800 0.070 0.000 1.086 140 F CA 0.917 58.950 58.000 0.056 0.000 1.375 140 F CB -0.116 38.877 39.000 -0.010 0.000 1.045 140 F HN -0.041 nan 8.300 nan 0.000 0.516 141 A N -0.464 122.413 122.820 0.094 0.000 2.167 141 A HA -0.036 4.282 4.320 -0.002 0.000 0.214 141 A C 0.800 178.359 177.584 -0.041 0.000 1.151 141 A CA 0.491 52.505 52.037 -0.038 0.000 0.735 141 A CB -0.885 18.118 19.000 0.006 0.000 0.802 141 A HN 0.378 nan 8.150 nan 0.000 0.467 142 N N 0.518 119.231 118.700 0.023 0.000 2.439 142 N HA 0.335 5.074 4.740 -0.002 0.000 0.249 142 N C 0.412 175.931 175.510 0.016 0.000 1.003 142 N CA -0.296 52.770 53.050 0.026 0.000 0.942 142 N CB 0.416 38.941 38.487 0.063 0.000 1.115 142 N HN 0.193 nan 8.380 nan 0.000 0.505 143 L N 1.460 122.667 121.223 -0.027 0.000 2.456 143 L HA -0.009 4.330 4.340 -0.002 0.000 0.224 143 L C 0.508 177.354 176.870 -0.041 0.000 1.148 143 L CA 0.678 55.490 54.840 -0.046 0.000 0.825 143 L CB -0.070 41.953 42.059 -0.061 0.000 0.937 143 L HN 0.522 nan 8.230 nan 0.000 0.450 144 D N -0.528 119.860 120.400 -0.020 0.000 2.339 144 D HA -0.011 4.628 4.640 -0.002 0.000 0.217 144 D C 0.656 176.940 176.300 -0.027 0.000 1.050 144 D CA 0.240 54.222 54.000 -0.031 0.000 0.856 144 D CB 0.174 40.963 40.800 -0.017 0.000 0.922 144 D HN 0.174 nan 8.370 nan 0.000 0.518 145 E N 1.512 121.724 120.200 0.021 0.000 2.366 145 E HA 0.038 4.386 4.350 -0.002 0.000 0.266 145 E C -0.360 176.204 176.600 -0.059 0.000 1.015 145 E CA 0.062 56.505 56.400 0.072 0.000 0.906 145 E CB 0.456 30.306 29.700 0.250 0.000 0.979 145 E HN -0.124 nan 8.360 nan 0.000 0.443 146 K N 4.619 124.964 120.400 -0.091 0.000 2.201 146 K HA 0.431 4.750 4.320 -0.002 0.000 0.278 146 K C -0.780 175.673 176.600 -0.245 0.000 1.027 146 K CA -0.496 55.638 56.287 -0.256 0.000 0.909 146 K CB 0.575 32.977 32.500 -0.162 0.000 1.062 146 K HN 0.477 nan 8.250 nan 0.000 0.465 147 F N -0.929 118.769 119.950 -0.420 0.000 2.693 147 F HA 0.414 4.940 4.527 -0.003 0.000 0.309 147 F C -1.397 174.020 175.800 -0.638 0.000 1.129 147 F CA -1.267 56.265 58.000 -0.779 0.000 0.948 147 F CB 1.566 39.526 39.000 -1.734 0.000 1.315 147 F HN 0.255 nan 8.300 nan 0.000 0.447 148 D N 1.940 122.117 120.400 -0.372 0.000 2.358 148 D HA 0.275 4.913 4.640 -0.002 0.000 0.253 148 D C -1.999 174.328 176.300 0.045 0.000 1.288 148 D CA -0.013 53.920 54.000 -0.113 0.000 0.950 148 D CB 0.734 41.497 40.800 -0.061 0.000 1.197 148 D HN 0.561 nan 8.370 nan 0.000 0.550 149 W N 1.893 123.326 121.300 0.222 0.000 2.761 149 W HA 0.408 5.066 4.660 -0.003 0.000 0.340 149 W C -0.209 176.361 176.519 0.085 0.000 1.072 149 W CA -0.714 56.689 57.345 0.096 0.000 1.215 149 W CB 1.420 30.890 29.460 0.016 0.000 1.420 149 W HN 0.183 nan 8.180 nan 0.000 0.519 150 D N 0.893 121.471 120.400 0.295 0.000 2.193 150 D HA 0.475 5.113 4.640 -0.002 0.000 0.249 150 D C -0.664 175.763 176.300 0.211 0.000 1.034 150 D CA -0.470 53.687 54.000 0.262 0.000 0.902 150 D CB 2.487 43.515 40.800 0.380 0.000 1.182 150 D HN -0.108 nan 8.370 nan 0.000 0.436 151 V N 3.302 123.325 119.914 0.181 0.000 2.357 151 V HA 0.270 4.388 4.120 -0.002 0.000 0.281 151 V C -2.379 173.784 176.094 0.116 0.000 1.015 151 V CA -1.637 60.734 62.300 0.117 0.000 0.827 151 V CB 1.532 33.395 31.823 0.067 0.000 1.018 151 V HN 0.319 nan 8.190 nan 0.000 0.432 152 P HA 0.238 nan 4.420 nan 0.000 0.271 152 P C -0.727 176.615 177.300 0.070 0.000 1.216 152 P CA 0.102 63.245 63.100 0.071 0.000 0.771 152 P CB 0.953 32.688 31.700 0.060 0.000 0.864 153 V N 4.206 124.142 119.914 0.037 0.000 2.531 153 V HA 0.343 4.461 4.120 -0.002 0.000 0.301 153 V C -0.205 175.903 176.094 0.023 0.000 1.034 153 V CA -0.321 62.004 62.300 0.042 0.000 0.865 153 V CB 1.795 33.635 31.823 0.028 0.000 0.995 153 V HN 0.639 nan 8.190 nan 0.000 0.424 154 C N 3.237 122.559 119.300 0.036 0.000 2.493 154 C HA 1.041 5.500 4.460 -0.002 0.000 0.326 154 C C 0.656 175.659 174.990 0.021 0.000 1.200 154 C CA -0.363 58.665 59.018 0.017 0.000 1.739 154 C CB 0.993 28.739 27.740 0.010 0.000 2.300 154 C HN 1.217 nan 8.230 nan 0.000 0.500 155 G N 1.884 110.691 108.800 0.011 0.000 2.442 155 G HA2 0.385 4.343 3.960 -0.002 0.000 0.296 155 G HA3 0.385 4.343 3.960 -0.002 0.000 0.296 155 G C -0.720 174.184 174.900 0.007 0.000 1.564 155 G CA -0.285 44.822 45.100 0.013 0.000 0.828 155 G HN 0.517 nan 8.290 nan 0.000 0.571 156 D N -0.413 119.992 120.400 0.009 0.000 2.327 156 D HA 0.079 4.717 4.640 -0.002 0.000 0.205 156 D C 0.132 176.436 176.300 0.006 0.000 0.989 156 D CA 0.607 54.611 54.000 0.006 0.000 0.873 156 D CB 0.707 41.511 40.800 0.008 0.000 0.955 156 D HN 0.437 nan 8.370 nan 0.000 0.515 157 D N 0.732 121.137 120.400 0.008 0.000 2.359 157 D HA 0.055 4.694 4.640 -0.002 0.000 0.230 157 D C 0.726 177.030 176.300 0.007 0.000 1.118 157 D CA -0.328 53.677 54.000 0.008 0.000 0.844 157 D CB 1.023 41.829 40.800 0.010 0.000 1.059 157 D HN -0.282 nan 8.370 nan 0.000 0.493 158 D N 2.757 123.160 120.400 0.006 0.000 2.104 158 D HA -0.210 4.428 4.640 -0.002 0.000 0.194 158 D C 1.535 177.839 176.300 0.007 0.000 0.994 158 D CA 0.989 54.992 54.000 0.005 0.000 0.830 158 D CB 0.070 40.873 40.800 0.004 0.000 0.959 158 D HN 0.574 nan 8.370 nan 0.000 0.452 159 E N 0.985 121.190 120.200 0.008 0.000 2.051 159 E HA -0.124 4.224 4.350 -0.002 0.000 0.192 159 E C 1.964 178.570 176.600 0.010 0.000 0.991 159 E CA 1.510 57.916 56.400 0.009 0.000 0.799 159 E CB -0.329 29.377 29.700 0.010 0.000 0.748 159 E HN 0.030 nan 8.360 nan 0.000 0.449 160 S N 0.317 116.023 115.700 0.010 0.000 2.368 160 S HA -0.160 4.308 4.470 -0.002 0.000 0.225 160 S C 1.830 176.435 174.600 0.008 0.000 1.030 160 S CA 1.398 59.604 58.200 0.009 0.000 0.999 160 S CB -0.354 62.852 63.200 0.010 0.000 0.844 160 S HN 0.352 nan 8.310 nan 0.000 0.459 161 K N 1.617 122.022 120.400 0.009 0.000 2.057 161 K HA -0.140 4.179 4.320 -0.002 0.000 0.207 161 K C 2.280 178.885 176.600 0.009 0.000 1.049 161 K CA 1.212 57.504 56.287 0.009 0.000 0.931 161 K CB -0.151 32.353 32.500 0.008 0.000 0.714 161 K HN 0.058 nan 8.250 nan 0.000 0.440 162 K N 1.270 121.676 120.400 0.010 0.000 2.057 162 K HA -0.103 4.216 4.320 -0.002 0.000 0.207 162 K C 1.925 178.533 176.600 0.014 0.000 1.049 162 K CA 1.410 57.705 56.287 0.012 0.000 0.931 162 K CB -0.422 32.085 32.500 0.012 0.000 0.714 162 K HN 0.103 nan 8.250 nan 0.000 0.440 163 V N 1.164 121.085 119.914 0.012 0.000 2.295 163 V HA -0.225 3.894 4.120 -0.002 0.000 0.246 163 V C 2.632 178.728 176.094 0.004 0.000 1.049 163 V CA 1.649 63.956 62.300 0.010 0.000 1.024 163 V CB -0.279 31.549 31.823 0.008 0.000 0.648 163 V HN 0.092 nan 8.190 nan 0.000 0.447 164 V N -0.693 119.221 119.914 0.001 0.000 2.358 164 V HA -0.305 3.813 4.120 -0.002 0.000 0.246 164 V C 2.337 178.435 176.094 0.006 0.000 1.047 164 V CA 2.219 64.517 62.300 -0.004 0.000 1.035 164 V CB -0.570 31.251 31.823 -0.003 0.000 0.658 164 V HN 0.457 nan 8.190 nan 0.000 0.452 165 M N -0.464 119.145 119.600 0.014 0.000 2.159 165 M HA -0.167 4.312 4.480 -0.002 0.000 0.263 165 M C 2.517 178.835 176.300 0.031 0.000 1.063 165 M CA 1.964 57.278 55.300 0.024 0.000 1.110 165 M CB -0.507 32.106 32.600 0.022 0.000 1.374 165 M HN 0.403 nan 8.290 nan 0.000 0.411 166 S N 0.760 116.476 115.700 0.027 0.000 2.368 166 S HA -0.146 4.322 4.470 -0.002 0.000 0.225 166 S C 1.758 176.384 174.600 0.042 0.000 1.030 166 S CA 1.142 59.364 58.200 0.036 0.000 0.999 166 S CB -0.202 63.020 63.200 0.036 0.000 0.844 166 S HN 0.346 nan 8.310 nan 0.000 0.459 167 L N 1.655 122.888 121.223 0.017 0.000 2.017 167 L HA 0.072 4.411 4.340 -0.002 0.000 0.208 167 L C 2.084 178.972 176.870 0.031 0.000 1.073 167 L CA 1.758 56.591 54.840 -0.011 0.000 0.745 167 L CB -0.636 41.374 42.059 -0.082 0.000 0.894 167 L HN 0.403 nan 8.230 nan 0.000 0.432 168 I N -1.386 119.208 120.570 0.041 0.000 2.286 168 I HA -0.296 3.873 4.170 -0.002 0.000 0.248 168 I C 2.604 178.782 176.117 0.101 0.000 1.115 168 I CA 1.455 62.801 61.300 0.077 0.000 1.392 168 I CB -0.494 37.544 38.000 0.063 0.000 1.065 168 I HN 0.303 nan 8.210 nan 0.000 0.418 169 S N 0.402 116.151 115.700 0.081 0.000 2.442 169 S HA -0.196 4.273 4.470 -0.002 0.000 0.236 169 S C 1.782 176.435 174.600 0.087 0.000 1.007 169 S CA 1.373 59.622 58.200 0.082 0.000 0.965 169 S CB -0.273 62.965 63.200 0.063 0.000 0.773 169 S HN 0.455 nan 8.310 nan 0.000 0.504 170 E N 0.071 120.328 120.200 0.096 0.000 2.274 170 E HA 0.050 4.399 4.350 -0.002 0.000 0.194 170 E C 0.035 176.700 176.600 0.107 0.000 0.996 170 E CA 0.380 56.842 56.400 0.104 0.000 0.840 170 E CB 0.025 29.811 29.700 0.145 0.000 0.772 170 E HN 0.549 nan 8.360 nan 0.000 0.491 171 I N 2.668 123.319 120.570 0.135 0.000 2.363 171 I HA -0.006 4.163 4.170 -0.002 0.000 0.292 171 I C 0.090 176.296 176.117 0.149 0.000 1.075 171 I CA -0.480 60.918 61.300 0.164 0.000 1.333 171 I CB 0.343 38.501 38.000 0.263 0.000 1.415 171 I HN -0.052 nan 8.210 nan 0.000 0.502 172 D N 5.547 125.991 120.400 0.073 0.000 2.487 172 D HA 0.231 4.869 4.640 -0.002 0.000 0.243 172 D C 1.116 177.398 176.300 -0.030 0.000 1.154 172 D CA 1.377 55.377 54.000 -0.001 0.000 0.876 172 D CB 0.527 41.286 40.800 -0.068 0.000 1.161 172 D HN 0.825 nan 8.370 nan 0.000 0.478 173 G N 2.705 111.487 108.800 -0.030 0.000 2.218 173 G HA2 -0.180 3.778 3.960 -0.002 0.000 0.216 173 G HA3 -0.180 3.778 3.960 -0.002 0.000 0.216 173 G C 0.016 175.113 174.900 0.329 0.000 0.994 173 G CA 0.026 45.093 45.100 -0.056 0.000 0.637 173 G HN 0.520 nan 8.290 nan 0.000 0.505 174 L N 0.229 121.643 121.223 0.317 0.000 2.362 174 L HA 0.778 5.117 4.340 -0.002 0.000 0.271 174 L C 0.227 177.214 176.870 0.196 0.000 1.002 174 L CA -1.064 53.962 54.840 0.310 0.000 0.818 174 L CB 2.213 44.461 42.059 0.315 0.000 1.298 174 L HN 0.200 nan 8.230 nan 0.000 0.420 175 R N 4.464 125.074 120.500 0.183 0.000 2.483 175 R HA 0.467 4.805 4.340 -0.002 0.000 0.303 175 R C -2.802 173.577 176.300 0.130 0.000 0.987 175 R CA -1.422 54.761 56.100 0.137 0.000 0.881 175 R CB 2.309 32.688 30.300 0.131 0.000 1.177 175 R HN 0.257 nan 8.270 nan 0.000 0.451 176 P HA 0.220 nan 4.420 nan 0.000 0.278 176 P C -1.027 176.310 177.300 0.061 0.000 1.238 176 P CA -0.322 62.824 63.100 0.078 0.000 0.794 176 P CB 1.455 33.190 31.700 0.058 0.000 0.955 177 L N 1.970 123.221 121.223 0.046 0.000 2.410 177 L HA 0.361 4.700 4.340 -0.002 0.000 0.270 177 L C 0.225 177.082 176.870 -0.022 0.000 0.983 177 L CA -0.934 53.906 54.840 0.000 0.000 0.822 177 L CB 2.099 44.136 42.059 -0.037 0.000 1.285 177 L HN 0.284 nan 8.230 nan 0.000 0.409 178 D N 2.163 122.544 120.400 -0.030 0.000 2.417 178 D HA 0.254 4.892 4.640 -0.002 0.000 0.250 178 D C 0.336 176.600 176.300 -0.060 0.000 1.166 178 D CA 0.198 54.179 54.000 -0.032 0.000 0.881 178 D CB 1.943 42.727 40.800 -0.026 0.000 1.164 178 D HN 0.639 nan 8.370 nan 0.000 0.467 179 A N 2.864 125.652 122.820 -0.053 0.000 2.503 179 A HA 0.613 4.931 4.320 -0.002 0.000 0.263 179 A C 1.030 178.580 177.584 -0.057 0.000 1.258 179 A CA 0.637 52.629 52.037 -0.075 0.000 0.936 179 A CB -0.247 18.707 19.000 -0.077 0.000 1.070 179 A HN 0.916 nan 8.150 nan 0.000 0.522 180 G N 0.146 108.922 108.800 -0.040 0.000 2.472 180 G HA2 -0.078 3.880 3.960 -0.002 0.000 0.205 180 G HA3 -0.078 3.880 3.960 -0.002 0.000 0.205 180 G C -3.009 171.879 174.900 -0.021 0.000 1.270 180 G CA -0.374 44.706 45.100 -0.032 0.000 0.974 180 G HN 0.327 nan 8.290 nan 0.000 0.542 181 P HA 0.294 nan 4.420 nan 0.000 0.273 181 P C 1.037 178.331 177.300 -0.010 0.000 1.250 181 P CA -0.328 62.765 63.100 -0.011 0.000 0.793 181 P CB 0.702 32.394 31.700 -0.012 0.000 1.011 182 L N 1.624 122.846 121.223 -0.001 0.000 2.265 182 L HA -0.146 4.192 4.340 -0.002 0.000 0.215 182 L C 2.395 179.261 176.870 -0.006 0.000 1.117 182 L CA 1.980 56.822 54.840 0.004 0.000 0.782 182 L CB -1.380 40.688 42.059 0.016 0.000 0.914 182 L HN 0.408 nan 8.230 nan 0.000 0.441 183 S N -1.879 113.814 115.700 -0.011 0.000 2.547 183 S HA -0.053 4.416 4.470 -0.002 0.000 0.235 183 S C 1.458 176.035 174.600 -0.037 0.000 0.980 183 S CA 0.765 58.954 58.200 -0.018 0.000 0.941 183 S CB -0.509 62.681 63.200 -0.016 0.000 0.763 183 S HN 0.477 nan 8.310 nan 0.000 0.532 184 N N 1.077 119.751 118.700 -0.043 0.000 2.280 184 N HA 0.221 4.960 4.740 -0.002 0.000 0.192 184 N C 1.279 176.737 175.510 -0.087 0.000 1.109 184 N CA 0.344 53.354 53.050 -0.066 0.000 0.855 184 N CB 0.113 38.562 38.487 -0.064 0.000 0.974 184 N HN 0.410 nan 8.380 nan 0.000 0.482 185 S N 0.910 116.569 115.700 -0.068 0.000 2.399 185 S HA -0.108 4.361 4.470 -0.002 0.000 0.231 185 S C 1.941 176.448 174.600 -0.155 0.000 1.022 185 S CA 0.989 59.136 58.200 -0.088 0.000 0.983 185 S CB 0.167 63.352 63.200 -0.025 0.000 0.803 185 S HN 0.357 nan 8.310 nan 0.000 0.480 186 R N 0.347 120.756 120.500 -0.152 0.000 2.096 186 R HA -0.011 4.328 4.340 -0.002 0.000 0.235 186 R C 2.107 178.177 176.300 -0.384 0.000 1.127 186 R CA 1.454 57.383 56.100 -0.287 0.000 0.968 186 R CB -0.329 29.799 30.300 -0.285 0.000 0.861 186 R HN 0.436 nan 8.270 nan 0.000 0.440 187 L N -0.062 121.008 121.223 -0.255 0.000 2.141 187 L HA -0.115 4.224 4.340 -0.002 0.000 0.209 187 L C 2.297 179.044 176.870 -0.205 0.000 1.094 187 L CA 0.687 55.397 54.840 -0.217 0.000 0.763 187 L CB -0.199 41.773 42.059 -0.144 0.000 0.908 187 L HN 0.077 nan 8.230 nan 0.000 0.437 188 V N -0.364 119.415 119.914 -0.224 0.000 2.346 188 V HA -0.188 3.931 4.120 -0.002 0.000 0.244 188 V C 2.262 178.125 176.094 -0.385 0.000 1.037 188 V CA 1.465 63.611 62.300 -0.257 0.000 1.029 188 V CB -0.379 31.281 31.823 -0.271 0.000 0.663 188 V HN 0.411 nan 8.190 nan 0.000 0.454 189 E N 0.360 120.284 120.200 -0.459 0.000 2.153 189 E HA -0.171 4.178 4.350 -0.002 0.000 0.194 189 E C 2.308 178.833 176.600 -0.125 0.000 0.988 189 E CA 1.421 57.617 56.400 -0.340 0.000 0.811 189 E CB -0.196 29.443 29.700 -0.102 0.000 0.746 189 E HN 0.470 nan 8.360 nan 0.000 0.466 190 S N 0.844 116.407 115.700 -0.228 0.000 2.442 190 S HA -0.074 4.394 4.470 -0.002 0.000 0.236 190 S C 1.857 176.403 174.600 -0.090 0.000 1.007 190 S CA 0.513 58.606 58.200 -0.179 0.000 0.965 190 S CB -0.098 62.903 63.200 -0.331 0.000 0.773 190 S HN 0.216 nan 8.310 nan 0.000 0.504 191 L N 0.913 122.070 121.223 -0.110 0.000 2.131 191 L HA -0.141 4.197 4.340 -0.002 0.000 0.210 191 L C 2.617 179.433 176.870 -0.091 0.000 1.092 191 L CA 1.077 55.864 54.840 -0.089 0.000 0.759 191 L CB -1.122 40.883 42.059 -0.090 0.000 0.903 191 L HN 0.289 nan 8.230 nan 0.000 0.435 192 T N 0.291 114.795 114.554 -0.084 0.000 2.674 192 T HA -0.086 4.263 4.350 -0.002 0.000 0.265 192 T C -0.494 174.139 174.700 -0.111 0.000 1.039 192 T CA 1.615 63.653 62.100 -0.103 0.000 1.150 192 T CB -1.052 67.769 68.868 -0.079 0.000 0.864 192 T HN 0.292 nan 8.240 nan 0.000 0.427 193 P HA -0.001 nan 4.420 nan 0.000 0.220 193 P C 1.721 179.025 177.300 0.008 0.000 1.148 193 P CA 0.701 63.806 63.100 0.008 0.000 0.803 193 P CB -0.153 31.632 31.700 0.141 0.000 0.782 194 L N -0.115 121.105 121.223 -0.006 0.000 2.017 194 L HA -0.097 4.241 4.340 -0.002 0.000 0.208 194 L C 2.453 179.305 176.870 -0.030 0.000 1.073 194 L CA 1.713 56.554 54.840 0.002 0.000 0.745 194 L CB -1.346 40.700 42.059 -0.021 0.000 0.894 194 L HN -0.209 nan 8.230 nan 0.000 0.432 195 I N -0.900 119.615 120.570 -0.091 0.000 2.226 195 I HA -0.315 3.854 4.170 -0.002 0.000 0.245 195 I C 2.385 178.401 176.117 -0.169 0.000 1.100 195 I CA 1.278 62.504 61.300 -0.123 0.000 1.374 195 I CB -0.301 37.600 38.000 -0.165 0.000 1.057 195 I HN 0.273 nan 8.210 nan 0.000 0.413 196 L N 0.377 121.423 121.223 -0.296 0.000 2.131 196 L HA -0.228 4.111 4.340 -0.002 0.000 0.210 196 L C 2.278 178.970 176.870 -0.297 0.000 1.092 196 L CA 1.134 55.627 54.840 -0.579 0.000 0.759 196 L CB -0.740 40.522 42.059 -1.328 0.000 0.903 196 L HN 0.357 nan 8.230 nan 0.000 0.435 197 N N 0.349 119.059 118.700 0.016 0.000 2.142 197 N HA -0.109 4.630 4.740 -0.002 0.000 0.186 197 N C 1.948 177.622 175.510 0.275 0.000 1.023 197 N CA 1.307 54.553 53.050 0.327 0.000 0.852 197 N CB -0.115 38.609 38.487 0.395 0.000 0.998 197 N HN 0.318 nan 8.380 nan 0.000 0.424 198 I N 1.126 121.774 120.570 0.129 0.000 2.208 198 I HA -0.267 3.902 4.170 -0.002 0.000 0.245 198 I C 2.255 178.406 176.117 0.056 0.000 1.097 198 I CA 1.035 62.395 61.300 0.100 0.000 1.363 198 I CB -0.151 37.867 38.000 0.029 0.000 1.051 198 I HN 0.089 nan 8.210 nan 0.000 0.413 199 M N -0.282 119.307 119.600 -0.017 0.000 2.086 199 M HA -0.229 4.249 4.480 -0.002 0.000 0.261 199 M C 2.512 178.782 176.300 -0.050 0.000 1.067 199 M CA 1.788 57.060 55.300 -0.046 0.000 1.116 199 M CB -0.452 32.087 32.600 -0.103 0.000 1.348 199 M HN 0.118 nan 8.290 nan 0.000 0.407 200 R N 0.308 120.753 120.500 -0.091 0.000 2.070 200 R HA -0.138 4.200 4.340 -0.002 0.000 0.233 200 R C 1.660 177.768 176.300 -0.320 0.000 1.137 200 R CA 1.821 57.775 56.100 -0.242 0.000 0.945 200 R CB -0.295 29.767 30.300 -0.397 0.000 0.845 200 R HN 0.289 nan 8.270 nan 0.000 0.430 201 F N 0.227 120.213 119.950 0.059 0.000 2.780 201 F HA 0.135 4.663 4.527 0.001 0.000 0.299 201 F C 1.312 177.127 175.800 0.025 0.000 1.146 201 F CA 0.302 58.326 58.000 0.040 0.000 1.428 201 F CB 0.274 39.297 39.000 0.038 0.000 1.115 201 F HN 0.110 nan 8.300 nan 0.000 0.583 202 N N -0.481 118.297 118.700 0.129 0.000 2.159 202 N HA 0.111 4.849 4.740 -0.002 0.000 0.217 202 N C 1.065 176.601 175.510 0.043 0.000 1.223 202 N CA 0.740 53.840 53.050 0.083 0.000 0.896 202 N CB 1.021 39.551 38.487 0.071 0.000 1.064 202 N HN 0.176 nan 8.380 nan 0.000 0.518 203 G N 2.211 111.023 108.800 0.020 0.000 2.338 203 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.296 203 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.296 203 G C -0.077 174.827 174.900 0.006 0.000 1.040 203 G CA 0.438 45.540 45.100 0.004 0.000 1.004 203 G HN 0.195 nan 8.290 nan 0.000 0.509 204 M N -0.206 119.394 119.600 0.001 0.000 2.644 204 M HA 0.607 5.086 4.480 -0.002 0.000 0.316 204 M C 1.217 177.511 176.300 -0.009 0.000 1.200 204 M CA -0.146 55.156 55.300 0.002 0.000 0.944 204 M CB 1.799 34.402 32.600 0.006 0.000 1.691 204 M HN 0.263 nan 8.290 nan 0.000 0.471 205 G N 0.421 109.222 108.800 0.001 0.000 2.553 205 G HA2 0.249 4.207 3.960 -0.002 0.000 0.278 205 G HA3 0.249 4.207 3.960 -0.002 0.000 0.278 205 G C -0.587 174.302 174.900 -0.019 0.000 1.349 205 G CA -0.615 44.484 45.100 -0.002 0.000 1.037 205 G HN 0.741 nan 8.290 nan 0.000 0.508 206 E N -0.682 119.504 120.200 -0.023 0.000 2.414 206 E HA 0.267 4.616 4.350 -0.002 0.000 0.263 206 E C -0.420 176.149 176.600 -0.052 0.000 1.000 206 E CA 0.425 56.786 56.400 -0.064 0.000 0.914 206 E CB 0.760 30.419 29.700 -0.069 0.000 0.948 206 E HN 0.174 nan 8.360 nan 0.000 0.444 207 L N 1.072 122.219 121.223 -0.127 0.000 2.350 207 L HA 0.643 4.981 4.340 -0.002 0.000 0.260 207 L C 0.460 177.114 176.870 -0.360 0.000 1.015 207 L CA -0.976 53.787 54.840 -0.128 0.000 0.821 207 L CB 2.028 44.039 42.059 -0.080 0.000 1.370 207 L HN 0.602 nan 8.230 nan 0.000 0.416 208 G N 0.100 108.619 108.800 -0.467 0.000 2.887 208 G HA2 0.765 4.724 3.960 -0.002 0.000 0.277 208 G HA3 0.765 4.724 3.960 -0.002 0.000 0.277 208 G C -1.548 173.128 174.900 -0.374 0.000 1.346 208 G CA -0.526 44.033 45.100 -0.901 0.000 1.058 208 G HN 0.501 nan 8.290 nan 0.000 0.535 209 I N -0.927 119.452 120.570 -0.319 0.000 2.785 209 I HA 0.746 4.914 4.170 -0.002 0.000 0.302 209 I C -1.274 174.733 176.117 -0.183 0.000 1.069 209 I CA -1.101 60.049 61.300 -0.250 0.000 1.045 209 I CB 2.385 40.171 38.000 -0.356 0.000 1.236 209 I HN 0.422 nan 8.210 nan 0.000 0.429 210 K N 5.311 125.531 120.400 -0.300 0.000 2.513 210 K HA 0.491 4.809 4.320 -0.002 0.000 0.251 210 K C -2.038 174.318 176.600 -0.407 0.000 0.939 210 K CA -0.312 55.855 56.287 -0.200 0.000 0.793 210 K CB 1.132 33.639 32.500 0.010 0.000 1.241 210 K HN 0.334 nan 8.250 nan 0.000 0.431 211 F N 5.841 125.822 119.950 0.052 0.000 2.410 211 F HA 0.550 5.076 4.527 -0.002 0.000 0.349 211 F C -0.228 175.591 175.800 0.032 0.000 1.117 211 F CA -0.663 57.356 58.000 0.032 0.000 1.104 211 F CB 0.840 39.852 39.000 0.022 0.000 1.122 211 F HN 0.298 nan 8.300 nan 0.000 0.483 212 L N 0.000 121.317 121.223 0.157 0.000 2.949 212 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 212 L CA 0.000 54.900 54.840 0.100 0.000 0.813 212 L CB 0.000 42.096 42.059 0.061 0.000 0.961 212 L HN 0.000 nan 8.230 nan 0.000 0.502