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 1nh8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLRVAVPNKG ALSEPATEIL AEAGYRRRTD SKDLTVIDPV NNVEFFFLRP DATA SEQUENCE KDIAIYVGSG ELDFGITGRD LVCDSGAQVR ERLALGFGSS SFRYAAPAGR DATA SEQUENCE NWTTADLAGM RIATAYPNLV RKDLATKGIE ATVIRLDGAV EISVQLGVAD DATA SEQUENCE AIADVVGSGR TLSQHDLVAF GEPLCDSEAV LIERAXXXXX XXXEARDQLV DATA SEQUENCE ARVQGVVFGQ QYLMLDYDCP RSALKKATAI TPGLESPTIA PLADPDWVAI DATA SEQUENCE RALVPRRDVN GIMDELAAIG AKAILASDIR FCRF 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 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.609 32.600 0.014 0.000 1.302 2 L N 3.516 124.735 121.223 -0.007 0.000 2.331 2 L HA 0.675 5.014 4.340 -0.000 0.000 0.275 2 L C 0.103 176.941 176.870 -0.053 0.000 1.022 2 L CA -0.846 53.990 54.840 -0.007 0.000 0.812 2 L CB 1.997 44.074 42.059 0.031 0.000 1.257 2 L HN 0.593 nan 8.230 nan 0.000 0.435 3 R N 1.721 122.216 120.500 -0.009 0.000 2.439 3 R HA 0.660 5.000 4.340 -0.000 0.000 0.310 3 R C -1.472 174.844 176.300 0.026 0.000 0.955 3 R CA -0.657 55.474 56.100 0.051 0.000 0.853 3 R CB 2.376 32.741 30.300 0.108 0.000 1.171 3 R HN 0.286 nan 8.270 nan 0.000 0.449 4 V N 2.102 121.993 119.914 -0.039 0.000 2.588 4 V HA 0.553 4.673 4.120 -0.000 0.000 0.304 4 V C -0.233 175.910 176.094 0.082 0.000 1.042 4 V CA -0.930 61.376 62.300 0.009 0.000 0.877 4 V CB 1.837 33.586 31.823 -0.124 0.000 0.996 4 V HN 0.896 nan 8.190 nan 0.000 0.425 5 A N 4.619 127.480 122.820 0.069 0.000 2.301 5 A HA 0.862 5.182 4.320 -0.000 0.000 0.312 5 A C -0.669 176.892 177.584 -0.038 0.000 1.182 5 A CA -0.426 51.613 52.037 0.002 0.000 0.826 5 A CB 1.079 20.069 19.000 -0.018 0.000 1.134 5 A HN 0.751 nan 8.150 nan 0.000 0.501 6 V N 3.764 123.580 119.914 -0.163 0.000 2.709 6 V HA 0.384 4.504 4.120 -0.000 0.000 0.308 6 V C -2.618 173.452 176.094 -0.039 0.000 1.062 6 V CA -1.887 60.318 62.300 -0.158 0.000 0.901 6 V CB 2.066 33.609 31.823 -0.468 0.000 1.003 6 V HN 0.774 nan 8.190 nan 0.000 0.425 7 P HA 0.117 nan 4.420 nan 0.000 0.267 7 P C 0.314 177.722 177.300 0.181 0.000 1.205 7 P CA 0.299 63.463 63.100 0.107 0.000 0.765 7 P CB 0.509 32.279 31.700 0.117 0.000 0.828 8 N N 3.089 121.894 118.700 0.174 0.000 2.409 8 N HA -0.082 4.658 4.740 -0.000 0.000 0.179 8 N C 0.286 175.867 175.510 0.118 0.000 1.032 8 N CA 0.946 54.120 53.050 0.206 0.000 0.898 8 N CB 0.113 38.697 38.487 0.162 0.000 0.971 8 N HN 0.414 nan 8.380 nan 0.000 0.441 9 K N -2.933 117.524 120.400 0.094 0.000 2.507 9 K HA 0.604 4.923 4.320 -0.000 0.000 0.284 9 K C -0.293 176.347 176.600 0.068 0.000 1.038 9 K CA -0.662 55.664 56.287 0.064 0.000 0.903 9 K CB 0.988 33.516 32.500 0.047 0.000 1.531 9 K HN -0.017 nan 8.250 nan 0.000 0.430 10 G N -0.749 108.085 108.800 0.056 0.000 2.756 10 G HA2 0.015 3.975 3.960 -0.000 0.000 0.678 10 G HA3 0.015 3.975 3.960 -0.000 0.000 0.678 10 G C 0.566 175.507 174.900 0.068 0.000 1.349 10 G CA 0.016 45.154 45.100 0.064 0.000 0.847 10 G HN 1.075 nan 8.290 nan 0.000 0.548 11 A N -0.688 122.179 122.820 0.078 0.000 2.121 11 A HA 0.261 4.581 4.320 -0.000 0.000 0.218 11 A C 2.383 180.034 177.584 0.112 0.000 1.154 11 A CA 1.983 54.069 52.037 0.081 0.000 0.679 11 A CB -0.271 18.781 19.000 0.086 0.000 0.795 11 A HN 0.980 nan 8.150 nan 0.000 0.458 12 L N -1.388 119.927 121.223 0.154 0.000 2.477 12 L HA 0.015 4.355 4.340 -0.000 0.000 0.220 12 L C 2.599 179.562 176.870 0.155 0.000 1.106 12 L CA 0.829 55.822 54.840 0.254 0.000 0.851 12 L CB -0.288 41.946 42.059 0.292 0.000 0.994 12 L HN 0.469 nan 8.230 nan 0.000 0.462 13 S N 0.155 115.913 115.700 0.096 0.000 2.348 13 S HA -0.195 4.275 4.470 -0.000 0.000 0.221 13 S C 1.949 176.563 174.600 0.024 0.000 1.033 13 S CA 1.322 59.573 58.200 0.085 0.000 1.010 13 S CB 0.012 63.266 63.200 0.090 0.000 0.891 13 S HN 0.341 nan 8.310 nan 0.000 0.442 14 E N 0.883 121.066 120.200 -0.029 0.000 2.031 14 E HA -0.066 4.284 4.350 -0.000 0.000 0.193 14 E C -0.588 175.910 176.600 -0.170 0.000 0.994 14 E CA 1.570 57.925 56.400 -0.076 0.000 0.800 14 E CB -1.257 28.398 29.700 -0.075 0.000 0.752 14 E HN 0.441 nan 8.360 nan 0.000 0.447 15 P HA -0.090 nan 4.420 nan 0.000 0.218 15 P C 1.107 178.064 177.300 -0.572 0.000 1.149 15 P CA 1.837 64.522 63.100 -0.692 0.000 0.817 15 P CB -0.179 30.613 31.700 -1.513 0.000 0.785 16 A N -0.671 121.991 122.820 -0.265 0.000 1.902 16 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 16 A C 2.316 179.908 177.584 0.013 0.000 1.181 16 A CA 2.333 54.411 52.037 0.069 0.000 0.623 16 A CB -1.895 17.215 19.000 0.183 0.000 0.818 16 A HN 0.148 nan 8.150 nan 0.000 0.443 17 T N -0.611 113.943 114.554 -0.002 0.000 2.746 17 T HA -0.119 4.230 4.350 -0.000 0.000 0.267 17 T C 1.939 176.622 174.700 -0.029 0.000 1.039 17 T CA 1.747 63.851 62.100 0.006 0.000 1.142 17 T CB -0.196 68.695 68.868 0.040 0.000 0.866 17 T HN 0.553 nan 8.240 nan 0.000 0.444 18 E N 0.867 121.032 120.200 -0.058 0.000 2.077 18 E HA -0.008 4.342 4.350 -0.000 0.000 0.193 18 E C 1.951 178.551 176.600 -0.000 0.000 0.989 18 E CA 0.772 57.145 56.400 -0.045 0.000 0.800 18 E CB -0.476 29.173 29.700 -0.084 0.000 0.746 18 E HN 0.485 nan 8.360 nan 0.000 0.452 19 I N -0.210 120.366 120.570 0.010 0.000 2.286 19 I HA -0.258 3.912 4.170 -0.000 0.000 0.248 19 I C 1.901 178.087 176.117 0.114 0.000 1.115 19 I CA 0.865 62.219 61.300 0.089 0.000 1.392 19 I CB 0.053 38.151 38.000 0.162 0.000 1.065 19 I HN 0.160 nan 8.210 nan 0.000 0.418 20 L N 0.180 121.453 121.223 0.083 0.000 2.056 20 L HA -0.176 4.164 4.340 -0.000 0.000 0.207 20 L C 2.736 179.701 176.870 0.158 0.000 1.078 20 L CA 1.240 56.157 54.840 0.129 0.000 0.749 20 L CB -0.782 41.225 42.059 -0.087 0.000 0.901 20 L HN 0.266 nan 8.230 nan 0.000 0.433 21 A N -0.228 122.628 122.820 0.059 0.000 1.902 21 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 21 A C 2.172 179.803 177.584 0.078 0.000 1.181 21 A CA 1.767 53.834 52.037 0.050 0.000 0.623 21 A CB -0.428 18.581 19.000 0.013 0.000 0.818 21 A HN 0.344 nan 8.150 nan 0.000 0.443 22 E N -0.043 120.216 120.200 0.098 0.000 2.153 22 E HA -0.040 4.310 4.350 -0.000 0.000 0.194 22 E C 1.787 178.523 176.600 0.227 0.000 0.988 22 E CA 1.163 57.652 56.400 0.148 0.000 0.811 22 E CB -0.297 29.489 29.700 0.143 0.000 0.746 22 E HN 0.531 nan 8.360 nan 0.000 0.466 23 A N -0.955 121.953 122.820 0.148 0.000 2.235 23 A HA 0.327 4.647 4.320 -0.000 0.000 0.208 23 A C 1.617 179.060 177.584 -0.234 0.000 1.172 23 A CA 0.896 52.932 52.037 -0.002 0.000 0.786 23 A CB -0.496 18.573 19.000 0.115 0.000 0.804 23 A HN 0.383 nan 8.150 nan 0.000 0.479 24 G N -2.569 106.168 108.800 -0.106 0.000 2.159 24 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.227 24 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.227 24 G C -0.095 174.641 174.900 -0.274 0.000 0.986 24 G CA 0.151 45.136 45.100 -0.192 0.000 0.651 24 G HN 0.394 nan 8.290 nan 0.000 0.523 25 Y N 0.240 120.562 120.300 0.037 0.000 2.307 25 Y HA 0.602 5.152 4.550 -0.000 0.000 0.324 25 Y C 1.142 177.037 175.900 -0.008 0.000 1.238 25 Y CA -0.775 57.361 58.100 0.059 0.000 1.280 25 Y CB 0.611 39.120 38.460 0.082 0.000 1.248 25 Y HN 0.255 nan 8.280 nan 0.000 0.508 26 R N 2.772 123.399 120.500 0.211 0.000 2.537 26 R HA 0.154 4.494 4.340 -0.000 0.000 0.280 26 R C -0.127 176.176 176.300 0.004 0.000 1.058 26 R CA -0.335 55.826 56.100 0.102 0.000 1.057 26 R CB 0.448 30.832 30.300 0.141 0.000 0.973 26 R HN 0.761 nan 8.270 nan 0.000 0.438 27 R N 2.699 123.195 120.500 -0.007 0.000 2.560 27 R HA 0.151 4.491 4.340 -0.000 0.000 0.270 27 R C -0.116 176.162 176.300 -0.038 0.000 1.074 27 R CA -0.575 55.502 56.100 -0.038 0.000 1.140 27 R CB 0.844 31.125 30.300 -0.033 0.000 1.073 27 R HN 0.560 nan 8.270 nan 0.000 0.527 28 R N 1.157 121.610 120.500 -0.079 0.000 2.248 28 R HA 0.005 4.345 4.340 -0.000 0.000 0.328 28 R C 0.580 176.789 176.300 -0.151 0.000 1.067 28 R CA 0.269 56.256 56.100 -0.189 0.000 0.924 28 R CB 0.993 30.982 30.300 -0.519 0.000 1.013 28 R HN 0.663 nan 8.270 nan 0.000 0.454 29 T N 1.320 115.806 114.554 -0.112 0.000 3.042 29 T HA 0.067 4.417 4.350 -0.000 0.000 0.245 29 T C 0.087 174.733 174.700 -0.091 0.000 1.029 29 T CA 0.438 62.488 62.100 -0.083 0.000 1.120 29 T CB 0.371 69.208 68.868 -0.051 0.000 0.917 29 T HN 0.515 nan 8.240 nan 0.000 0.467 30 D N 2.238 122.578 120.400 -0.100 0.000 2.359 30 D HA 0.220 4.860 4.640 -0.000 0.000 0.230 30 D C 0.995 177.208 176.300 -0.146 0.000 1.118 30 D CA 0.007 53.949 54.000 -0.096 0.000 0.844 30 D CB 1.815 42.573 40.800 -0.070 0.000 1.059 30 D HN 0.444 nan 8.370 nan 0.000 0.493 31 S N 2.441 118.057 115.700 -0.141 0.000 2.481 31 S HA -0.098 4.372 4.470 -0.000 0.000 0.231 31 S C 1.347 175.849 174.600 -0.163 0.000 0.996 31 S CA 0.456 58.546 58.200 -0.184 0.000 0.942 31 S CB 0.166 63.286 63.200 -0.133 0.000 0.768 31 S HN 0.220 nan 8.310 nan 0.000 0.520 32 K N 2.299 122.634 120.400 -0.109 0.000 2.487 32 K HA 0.111 4.431 4.320 -0.000 0.000 0.192 32 K C -0.239 176.317 176.600 -0.072 0.000 1.027 32 K CA 0.224 56.466 56.287 -0.075 0.000 1.054 32 K CB -0.533 31.939 32.500 -0.047 0.000 0.824 32 K HN 0.759 nan 8.250 nan 0.000 0.510 33 D N -0.041 120.293 120.400 -0.110 0.000 2.329 33 D HA 0.067 4.707 4.640 -0.000 0.000 0.232 33 D C 0.818 177.071 176.300 -0.078 0.000 1.088 33 D CA -0.417 53.537 54.000 -0.077 0.000 0.835 33 D CB 0.910 41.673 40.800 -0.061 0.000 1.078 33 D HN -0.138 nan 8.370 nan 0.000 0.495 34 L N 1.164 122.398 121.223 0.020 0.000 2.622 34 L HA 0.034 4.373 4.340 -0.000 0.000 0.233 34 L C 1.217 178.237 176.870 0.251 0.000 1.156 34 L CA 0.587 55.508 54.840 0.134 0.000 0.866 34 L CB -0.321 41.816 42.059 0.129 0.000 0.980 34 L HN 0.505 nan 8.230 nan 0.000 0.448 35 T N -0.777 113.860 114.554 0.137 0.000 2.903 35 T HA 0.593 4.943 4.350 -0.000 0.000 0.299 35 T C -1.055 173.698 174.700 0.088 0.000 1.093 35 T CA -0.448 61.679 62.100 0.045 0.000 1.002 35 T CB 2.285 71.094 68.868 -0.097 0.000 1.127 35 T HN -0.258 nan 8.240 nan 0.000 0.488 36 V N 5.158 125.138 119.914 0.110 0.000 2.532 36 V HA 0.429 4.549 4.120 -0.000 0.000 0.294 36 V C -0.997 175.167 176.094 0.117 0.000 1.036 36 V CA -0.892 61.510 62.300 0.169 0.000 0.876 36 V CB 1.374 33.408 31.823 0.351 0.000 1.012 36 V HN 0.856 nan 8.190 nan 0.000 0.432 37 I N 2.481 123.084 120.570 0.056 0.000 2.342 37 I HA 0.546 4.716 4.170 -0.000 0.000 0.291 37 I C 0.062 176.240 176.117 0.101 0.000 1.010 37 I CA -0.775 60.546 61.300 0.036 0.000 1.308 37 I CB 0.626 38.629 38.000 0.006 0.000 1.400 37 I HN 0.406 nan 8.210 nan 0.000 0.488 38 D N 7.972 128.447 120.400 0.125 0.000 2.458 38 D HA 0.385 5.025 4.640 -0.000 0.000 0.258 38 D C -1.984 174.382 176.300 0.110 0.000 1.134 38 D CA -2.161 51.943 54.000 0.173 0.000 0.915 38 D CB 1.597 42.603 40.800 0.343 0.000 1.028 38 D HN 0.188 nan 8.370 nan 0.000 0.508 39 P HA -0.130 nan 4.420 nan 0.000 0.216 39 P C 1.643 178.978 177.300 0.058 0.000 1.150 39 P CA 0.458 63.591 63.100 0.054 0.000 0.837 39 P CB 0.526 32.252 31.700 0.043 0.000 0.786 40 V N 0.249 120.203 119.914 0.068 0.000 2.295 40 V HA -0.189 3.931 4.120 -0.000 0.000 0.246 40 V C 1.821 177.954 176.094 0.064 0.000 1.049 40 V CA 1.909 64.243 62.300 0.056 0.000 1.024 40 V CB -0.983 30.871 31.823 0.052 0.000 0.648 40 V HN 0.189 nan 8.190 nan 0.000 0.447 41 N N -0.242 118.522 118.700 0.106 0.000 2.299 41 N HA 0.022 4.762 4.740 -0.000 0.000 0.187 41 N C 0.537 176.120 175.510 0.122 0.000 1.099 41 N CA 0.243 53.375 53.050 0.135 0.000 0.867 41 N CB -0.108 38.538 38.487 0.266 0.000 0.974 41 N HN 0.489 nan 8.380 nan 0.000 0.477 42 N N 0.514 119.264 118.700 0.084 0.000 2.727 42 N HA -0.163 4.577 4.740 -0.000 0.000 0.251 42 N C -1.657 173.860 175.510 0.011 0.000 1.040 42 N CA 0.277 53.354 53.050 0.045 0.000 0.712 42 N CB -1.165 37.345 38.487 0.039 0.000 0.912 42 N HN -0.091 nan 8.380 nan 0.000 0.545 43 V N 0.304 120.206 119.914 -0.021 0.000 2.709 43 V HA 0.460 4.580 4.120 -0.000 0.000 0.308 43 V C 0.188 176.092 176.094 -0.316 0.000 1.062 43 V CA -0.854 61.311 62.300 -0.224 0.000 0.901 43 V CB 2.037 33.622 31.823 -0.396 0.000 1.003 43 V HN 0.252 nan 8.190 nan 0.000 0.425 44 E N 2.553 122.517 120.200 -0.393 0.000 2.158 44 E HA 0.568 4.918 4.350 -0.000 0.000 0.271 44 E C -1.776 174.445 176.600 -0.632 0.000 0.911 44 E CA -0.532 55.633 56.400 -0.393 0.000 0.767 44 E CB 1.352 30.902 29.700 -0.250 0.000 1.120 44 E HN 0.533 nan 8.360 nan 0.000 0.405 45 F N 3.724 123.481 119.950 -0.322 0.000 2.415 45 F HA 0.415 4.942 4.527 -0.000 0.000 0.348 45 F C -0.402 175.070 175.800 -0.546 0.000 1.119 45 F CA -0.604 57.185 58.000 -0.351 0.000 1.069 45 F CB 0.770 39.602 39.000 -0.281 0.000 1.124 45 F HN 0.355 nan 8.300 nan 0.000 0.472 46 F N 3.070 122.938 119.950 -0.137 0.000 2.444 46 F HA 0.470 4.997 4.527 -0.000 0.000 0.342 46 F C -0.707 174.929 175.800 -0.274 0.000 1.121 46 F CA -0.944 56.998 58.000 -0.096 0.000 0.997 46 F CB 1.049 39.977 39.000 -0.120 0.000 1.130 46 F HN 0.201 nan 8.300 nan 0.000 0.454 47 F N 4.724 124.745 119.950 0.119 0.000 2.334 47 F HA 0.519 5.045 4.527 -0.000 0.000 0.367 47 F C -0.202 175.610 175.800 0.021 0.000 1.115 47 F CA -0.521 57.514 58.000 0.059 0.000 1.116 47 F CB 0.462 39.480 39.000 0.030 0.000 1.230 47 F HN 0.168 nan 8.300 nan 0.000 0.484 48 L N 2.766 124.021 121.223 0.053 0.000 2.286 48 L HA 0.598 4.938 4.340 -0.000 0.000 0.265 48 L C 0.313 177.188 176.870 0.009 0.000 1.012 48 L CA -1.593 53.220 54.840 -0.045 0.000 0.818 48 L CB 1.028 42.931 42.059 -0.261 0.000 1.337 48 L HN 0.283 nan 8.230 nan 0.000 0.438 49 R N 1.362 121.866 120.500 0.007 0.000 2.504 49 R HA 0.004 4.344 4.340 -0.000 0.000 0.291 49 R C -1.728 174.599 176.300 0.045 0.000 0.974 49 R CA -1.196 54.928 56.100 0.041 0.000 1.077 49 R CB 0.243 30.575 30.300 0.054 0.000 0.926 49 R HN 0.324 nan 8.270 nan 0.000 0.407 50 P HA -0.172 nan 4.420 nan 0.000 0.215 50 P C 0.793 178.123 177.300 0.050 0.000 1.157 50 P CA 1.448 64.583 63.100 0.059 0.000 0.874 50 P CB 0.199 31.939 31.700 0.068 0.000 0.790 51 K N -0.962 119.455 120.400 0.028 0.000 2.209 51 K HA -0.130 4.190 4.320 -0.000 0.000 0.204 51 K C 1.036 177.653 176.600 0.029 0.000 1.048 51 K CA 1.250 57.534 56.287 -0.004 0.000 0.940 51 K CB -0.336 32.136 32.500 -0.048 0.000 0.729 51 K HN 0.170 nan 8.250 nan 0.000 0.451 52 D N 0.219 120.669 120.400 0.083 0.000 2.354 52 D HA 0.057 4.697 4.640 -0.000 0.000 0.209 52 D C 1.608 178.052 176.300 0.239 0.000 1.015 52 D CA 0.243 54.343 54.000 0.167 0.000 0.867 52 D CB 0.153 41.136 40.800 0.305 0.000 0.933 52 D HN 0.139 nan 8.370 nan 0.000 0.520 53 I N 1.473 122.129 120.570 0.143 0.000 2.151 53 I HA -0.320 3.850 4.170 -0.000 0.000 0.243 53 I C 2.425 178.621 176.117 0.133 0.000 1.080 53 I CA 1.263 62.640 61.300 0.129 0.000 1.339 53 I CB -0.185 37.855 38.000 0.066 0.000 1.039 53 I HN -0.039 nan 8.210 nan 0.000 0.409 54 A N 0.765 123.635 122.820 0.083 0.000 1.940 54 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 54 A C 2.261 179.862 177.584 0.030 0.000 1.176 54 A CA 1.535 53.601 52.037 0.048 0.000 0.631 54 A CB -0.794 18.221 19.000 0.025 0.000 0.814 54 A HN 0.440 nan 8.150 nan 0.000 0.446 55 I N -2.327 118.258 120.570 0.023 0.000 2.315 55 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 55 I C 2.266 178.323 176.117 -0.099 0.000 1.117 55 I CA 1.166 62.429 61.300 -0.062 0.000 1.404 55 I CB -0.362 37.566 38.000 -0.120 0.000 1.071 55 I HN 0.373 nan 8.210 nan 0.000 0.419 56 Y N 0.242 120.509 120.300 -0.055 0.000 2.224 56 Y HA -0.190 4.360 4.550 -0.000 0.000 0.289 56 Y C 2.498 178.347 175.900 -0.085 0.000 1.146 56 Y CA 1.305 59.359 58.100 -0.076 0.000 1.182 56 Y CB -0.381 38.031 38.460 -0.080 0.000 0.983 56 Y HN -0.088 nan 8.280 nan 0.000 0.524 57 V N -1.251 118.708 119.914 0.075 0.000 2.407 57 V HA -0.158 3.962 4.120 -0.000 0.000 0.245 57 V C 2.395 178.463 176.094 -0.043 0.000 1.041 57 V CA 1.846 64.145 62.300 -0.000 0.000 1.040 57 V CB -1.191 30.635 31.823 0.005 0.000 0.671 57 V HN 0.506 nan 8.190 nan 0.000 0.455 58 G N -0.207 108.569 108.800 -0.040 0.000 2.464 58 G HA2 -0.120 3.839 3.960 -0.000 0.000 0.217 58 G HA3 -0.120 3.839 3.960 -0.000 0.000 0.217 58 G C 1.534 176.391 174.900 -0.072 0.000 1.138 58 G CA 1.176 46.242 45.100 -0.057 0.000 0.793 58 G HN 0.653 nan 8.290 nan 0.000 0.539 59 S N -1.261 114.384 115.700 -0.091 0.000 2.733 59 S HA 0.489 4.959 4.470 -0.000 0.000 0.247 59 S C 1.020 175.549 174.600 -0.118 0.000 1.043 59 S CA 0.363 58.500 58.200 -0.105 0.000 1.066 59 S CB 0.818 63.946 63.200 -0.121 0.000 1.045 59 S HN 0.481 nan 8.310 nan 0.000 0.586 60 G N 1.867 110.600 108.800 -0.113 0.000 2.795 60 G HA2 0.502 4.462 3.960 -0.000 0.000 0.267 60 G HA3 0.502 4.462 3.960 -0.000 0.000 0.267 60 G C 0.150 175.003 174.900 -0.078 0.000 1.362 60 G CA -0.335 44.706 45.100 -0.099 0.000 1.048 60 G HN 0.356 nan 8.290 nan 0.000 0.547 61 E N -0.668 119.485 120.200 -0.079 0.000 2.476 61 E HA 0.087 4.437 4.350 -0.000 0.000 0.191 61 E C -0.009 176.534 176.600 -0.096 0.000 1.064 61 E CA -0.349 55.999 56.400 -0.087 0.000 0.866 61 E CB 0.031 29.679 29.700 -0.087 0.000 0.952 61 E HN 0.020 nan 8.360 nan 0.000 0.492 62 L N 2.359 123.530 121.223 -0.087 0.000 2.367 62 L HA 0.086 4.426 4.340 -0.000 0.000 0.275 62 L C 0.972 177.771 176.870 -0.118 0.000 1.129 62 L CA 0.357 55.148 54.840 -0.081 0.000 0.839 62 L CB 1.030 43.068 42.059 -0.036 0.000 1.133 62 L HN 0.180 nan 8.230 nan 0.000 0.453 63 D N 2.639 122.953 120.400 -0.142 0.000 2.162 63 D HA 0.020 4.660 4.640 -0.000 0.000 0.203 63 D C 0.056 175.967 176.300 -0.647 0.000 0.967 63 D CA 1.497 55.277 54.000 -0.368 0.000 0.840 63 D CB 0.419 41.036 40.800 -0.305 0.000 0.972 63 D HN 0.284 nan 8.370 nan 0.000 0.482 64 F N -0.949 118.977 119.950 -0.040 0.000 2.664 64 F HA 0.551 5.078 4.527 -0.000 0.000 0.317 64 F C 0.419 176.209 175.800 -0.018 0.000 1.108 64 F CA -0.965 57.018 58.000 -0.028 0.000 0.957 64 F CB 2.500 41.478 39.000 -0.037 0.000 1.365 64 F HN -0.247 nan 8.300 nan 0.000 0.475 65 G N 0.751 109.688 108.800 0.228 0.000 2.720 65 G HA2 0.670 4.630 3.960 -0.000 0.000 0.295 65 G HA3 0.670 4.630 3.960 -0.000 0.000 0.295 65 G C -2.102 172.868 174.900 0.116 0.000 1.437 65 G CA -0.649 44.529 45.100 0.129 0.000 0.886 65 G HN 0.553 nan 8.290 nan 0.000 0.509 66 I N 1.265 121.889 120.570 0.089 0.000 2.378 66 I HA 0.643 4.813 4.170 -0.000 0.000 0.291 66 I C 0.415 176.580 176.117 0.081 0.000 0.992 66 I CA -0.352 61.000 61.300 0.086 0.000 1.154 66 I CB 2.155 40.225 38.000 0.117 0.000 1.315 66 I HN 0.616 nan 8.210 nan 0.000 0.448 67 T N 3.368 117.957 114.554 0.059 0.000 2.649 67 T HA 0.545 4.894 4.350 -0.000 0.000 0.305 67 T C -0.845 173.874 174.700 0.032 0.000 1.409 67 T CA -0.399 61.739 62.100 0.062 0.000 1.021 67 T CB 1.427 70.333 68.868 0.063 0.000 1.726 67 T HN 0.654 nan 8.240 nan 0.000 0.475 68 G N 0.627 109.457 108.800 0.051 0.000 2.389 68 G HA2 0.475 4.435 3.960 -0.000 0.000 0.317 68 G HA3 0.475 4.435 3.960 -0.000 0.000 0.317 68 G C 0.539 175.458 174.900 0.031 0.000 1.137 68 G CA -0.383 44.739 45.100 0.037 0.000 0.870 68 G HN 0.846 nan 8.290 nan 0.000 0.496 69 R N 0.731 121.231 120.500 0.000 0.000 2.091 69 R HA -0.158 4.182 4.340 -0.000 0.000 0.238 69 R C 2.114 178.413 176.300 -0.001 0.000 1.136 69 R CA 2.354 58.449 56.100 -0.008 0.000 0.959 69 R CB -0.178 30.105 30.300 -0.028 0.000 0.856 69 R HN 0.708 nan 8.270 nan 0.000 0.437 70 D N 0.494 120.899 120.400 0.008 0.000 2.123 70 D HA -0.226 4.413 4.640 -0.000 0.000 0.196 70 D C 2.049 178.428 176.300 0.132 0.000 0.992 70 D CA 1.311 55.304 54.000 -0.011 0.000 0.833 70 D CB -0.600 40.145 40.800 -0.092 0.000 0.954 70 D HN 0.360 nan 8.370 nan 0.000 0.455 71 L N 0.115 121.457 121.223 0.199 0.000 2.093 71 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 71 L C 2.665 179.569 176.870 0.056 0.000 1.085 71 L CA 0.526 55.455 54.840 0.149 0.000 0.755 71 L CB -0.268 41.858 42.059 0.112 0.000 0.904 71 L HN -0.011 nan 8.230 nan 0.000 0.435 72 V N -0.834 119.103 119.914 0.038 0.000 2.295 72 V HA -0.366 3.754 4.120 -0.000 0.000 0.246 72 V C 2.656 178.748 176.094 -0.004 0.000 1.049 72 V CA 1.939 64.246 62.300 0.012 0.000 1.024 72 V CB -0.489 31.338 31.823 0.006 0.000 0.648 72 V HN 0.655 nan 8.190 nan 0.000 0.447 73 C N 0.552 119.844 119.300 -0.013 0.000 2.413 73 C HA -0.231 4.228 4.460 -0.000 0.000 0.276 73 C C 2.632 177.602 174.990 -0.033 0.000 1.236 73 C CA 1.918 60.914 59.018 -0.037 0.000 1.735 73 C CB -1.085 26.609 27.740 -0.076 0.000 2.031 73 C HN 0.731 nan 8.230 nan 0.000 0.474 74 D N 0.059 120.456 120.400 -0.006 0.000 2.219 74 D HA -0.101 4.539 4.640 -0.000 0.000 0.205 74 D C 2.329 178.610 176.300 -0.030 0.000 0.970 74 D CA 1.541 55.536 54.000 -0.008 0.000 0.851 74 D CB 0.039 40.858 40.800 0.033 0.000 0.943 74 D HN 0.709 nan 8.370 nan 0.000 0.488 75 S N -1.324 114.360 115.700 -0.026 0.000 2.453 75 S HA 0.085 4.555 4.470 -0.000 0.000 0.231 75 S C 2.044 176.623 174.600 -0.035 0.000 1.005 75 S CA 0.916 59.096 58.200 -0.033 0.000 0.949 75 S CB -0.298 62.888 63.200 -0.022 0.000 0.774 75 S HN 0.410 nan 8.310 nan 0.000 0.510 76 G N 1.139 109.920 108.800 -0.031 0.000 2.189 76 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.267 76 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.267 76 G C 0.282 175.162 174.900 -0.033 0.000 0.975 76 G CA 0.187 45.268 45.100 -0.032 0.000 0.644 76 G HN 1.380 nan 8.290 nan 0.000 0.537 77 A N -0.165 122.636 122.820 -0.032 0.000 2.462 77 A HA 0.580 4.899 4.320 -0.000 0.000 0.243 77 A C 0.615 178.181 177.584 -0.031 0.000 1.076 77 A CA 0.663 52.679 52.037 -0.034 0.000 0.773 77 A CB 0.249 19.232 19.000 -0.029 0.000 1.010 77 A HN 0.936 nan 8.150 nan 0.000 0.493 78 Q N 1.198 120.977 119.800 -0.035 0.000 2.441 78 Q HA 0.498 4.838 4.340 -0.000 0.000 0.234 78 Q C -0.367 175.612 176.000 -0.035 0.000 1.078 78 Q CA -0.511 55.273 55.803 -0.033 0.000 0.907 78 Q CB 0.168 28.885 28.738 -0.035 0.000 1.269 78 Q HN 0.918 nan 8.270 nan 0.000 0.502 79 V N -0.915 118.983 119.914 -0.028 0.000 3.130 79 V HA 0.662 4.782 4.120 -0.000 0.000 0.310 79 V C -0.518 175.565 176.094 -0.019 0.000 1.158 79 V CA -1.330 60.953 62.300 -0.029 0.000 1.029 79 V CB 2.459 34.270 31.823 -0.020 0.000 1.057 79 V HN 0.646 nan 8.190 nan 0.000 0.436 80 R N 1.525 122.016 120.500 -0.016 0.000 2.254 80 R HA 0.380 4.720 4.340 -0.000 0.000 0.318 80 R C -0.300 176.013 176.300 0.022 0.000 1.031 80 R CA -0.313 55.787 56.100 0.000 0.000 0.905 80 R CB 1.528 31.829 30.300 0.001 0.000 1.050 80 R HN 0.973 nan 8.270 nan 0.000 0.456 81 E N 3.667 123.878 120.200 0.018 0.000 2.105 81 E HA 0.032 4.382 4.350 -0.000 0.000 0.285 81 E C 0.419 177.040 176.600 0.036 0.000 1.055 81 E CA -0.371 56.044 56.400 0.025 0.000 0.843 81 E CB 0.588 30.293 29.700 0.008 0.000 1.067 81 E HN 0.327 nan 8.360 nan 0.000 0.398 82 R N 3.214 123.750 120.500 0.061 0.000 2.090 82 R HA 0.265 4.605 4.340 -0.000 0.000 0.219 82 R C 0.336 176.661 176.300 0.041 0.000 1.100 82 R CA 0.640 56.779 56.100 0.064 0.000 0.991 82 R CB -0.018 30.349 30.300 0.111 0.000 0.893 82 R HN 0.492 nan 8.270 nan 0.000 0.443 83 L N -0.330 120.913 121.223 0.033 0.000 2.445 83 L HA 0.540 4.880 4.340 -0.000 0.000 0.262 83 L C -0.934 175.933 176.870 -0.005 0.000 0.974 83 L CA -1.095 53.756 54.840 0.019 0.000 0.822 83 L CB 2.257 44.332 42.059 0.027 0.000 1.339 83 L HN -0.080 nan 8.230 nan 0.000 0.409 84 A N 2.570 125.382 122.820 -0.014 0.000 2.301 84 A HA 0.617 4.937 4.320 -0.000 0.000 0.298 84 A C 0.451 178.001 177.584 -0.056 0.000 1.185 84 A CA -0.359 51.647 52.037 -0.052 0.000 0.830 84 A CB 0.429 19.405 19.000 -0.040 0.000 1.112 84 A HN 0.836 nan 8.150 nan 0.000 0.508 85 L N 2.402 123.537 121.223 -0.147 0.000 2.592 85 L HA 0.253 4.593 4.340 -0.000 0.000 0.227 85 L C 1.639 178.491 176.870 -0.030 0.000 1.127 85 L CA 0.699 55.476 54.840 -0.106 0.000 0.884 85 L CB -0.103 41.838 42.059 -0.197 0.000 1.065 85 L HN 1.125 nan 8.230 nan 0.000 0.457 86 G N 1.060 109.819 108.800 -0.068 0.000 2.159 86 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.256 86 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.256 86 G C 0.051 175.036 174.900 0.142 0.000 0.977 86 G CA 0.390 45.516 45.100 0.045 0.000 0.652 86 G HN 0.401 nan 8.290 nan 0.000 0.531 87 F N -3.578 116.385 119.950 0.022 0.000 2.664 87 F HA 0.693 5.219 4.527 -0.000 0.000 0.317 87 F C 1.059 176.873 175.800 0.024 0.000 1.108 87 F CA -1.079 56.934 58.000 0.021 0.000 0.957 87 F CB 1.217 40.231 39.000 0.023 0.000 1.365 87 F HN 1.381 nan 8.300 nan 0.000 0.475 88 G N 1.013 109.944 108.800 0.218 0.000 2.143 88 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.248 88 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.248 88 G C -0.177 174.736 174.900 0.022 0.000 0.991 88 G CA 0.084 45.251 45.100 0.111 0.000 0.689 88 G HN 0.832 nan 8.290 nan 0.000 0.522 89 S N 0.318 116.029 115.700 0.019 0.000 2.549 89 S HA 0.633 5.103 4.470 -0.000 0.000 0.283 89 S C 0.549 175.154 174.600 0.008 0.000 1.320 89 S CA 0.571 58.771 58.200 0.000 0.000 1.058 89 S CB 1.411 64.612 63.200 0.001 0.000 0.882 89 S HN 1.799 nan 8.310 nan 0.000 0.498 90 S N 1.057 116.756 115.700 -0.003 0.000 2.636 90 S HA 0.741 5.211 4.470 -0.000 0.000 0.268 90 S C -1.033 173.556 174.600 -0.018 0.000 1.159 90 S CA -1.034 57.160 58.200 -0.011 0.000 0.815 90 S CB 1.275 64.469 63.200 -0.010 0.000 1.130 90 S HN 0.814 nan 8.310 nan 0.000 0.471 91 S N 0.272 115.950 115.700 -0.037 0.000 2.513 91 S HA 0.769 5.239 4.470 -0.000 0.000 0.299 91 S C -1.228 173.333 174.600 -0.065 0.000 1.087 91 S CA -0.732 57.448 58.200 -0.034 0.000 1.012 91 S CB 0.985 64.161 63.200 -0.040 0.000 1.044 91 S HN 0.730 nan 8.310 nan 0.000 0.485 92 F N 2.873 122.705 119.950 -0.197 0.000 2.410 92 F HA 0.623 5.150 4.527 -0.000 0.000 0.349 92 F C 0.504 176.125 175.800 -0.298 0.000 1.117 92 F CA -0.354 57.480 58.000 -0.277 0.000 1.104 92 F CB 0.825 39.621 39.000 -0.339 0.000 1.122 92 F HN 0.538 nan 8.300 nan 0.000 0.483 93 R N 4.587 124.848 120.500 -0.399 0.000 2.795 93 R HA 0.284 4.624 4.340 -0.000 0.000 0.275 93 R C -1.535 174.496 176.300 -0.448 0.000 0.981 93 R CA -1.047 54.847 56.100 -0.342 0.000 0.917 93 R CB 1.413 31.570 30.300 -0.238 0.000 1.202 93 R HN 0.628 nan 8.270 nan 0.000 0.469 94 Y N 0.105 120.179 120.300 -0.376 0.000 2.304 94 Y HA 0.495 5.045 4.550 -0.000 0.000 0.327 94 Y C 0.729 176.283 175.900 -0.577 0.000 1.209 94 Y CA -0.043 57.737 58.100 -0.534 0.000 1.299 94 Y CB 1.407 39.305 38.460 -0.936 0.000 1.249 94 Y HN 0.658 nan 8.280 nan 0.000 0.519 95 A N 1.359 124.116 122.820 -0.107 0.000 2.572 95 A HA 0.941 5.261 4.320 -0.000 0.000 0.295 95 A C -1.444 176.234 177.584 0.156 0.000 1.072 95 A CA -0.134 51.952 52.037 0.081 0.000 0.691 95 A CB 1.400 20.407 19.000 0.011 0.000 1.291 95 A HN 0.929 nan 8.150 nan 0.000 0.404 96 A N 0.911 123.811 122.820 0.134 0.000 2.588 96 A HA 0.943 5.263 4.320 -0.000 0.000 0.290 96 A C -3.181 174.426 177.584 0.038 0.000 1.136 96 A CA -1.626 50.285 52.037 -0.209 0.000 0.681 96 A CB 0.688 19.010 19.000 -1.130 0.000 1.282 96 A HN 0.498 nan 8.150 nan 0.000 0.421 97 P HA 0.258 nan 4.420 nan 0.000 0.261 97 P C -0.025 177.505 177.300 0.384 0.000 1.173 97 P CA 0.811 64.078 63.100 0.278 0.000 0.760 97 P CB 0.427 32.302 31.700 0.291 0.000 0.783 98 A N 3.726 126.684 122.820 0.229 0.000 2.406 98 A HA 0.462 4.782 4.320 -0.000 0.000 0.243 98 A C 1.564 179.222 177.584 0.124 0.000 1.082 98 A CA 0.657 52.803 52.037 0.182 0.000 0.786 98 A CB -0.960 18.113 19.000 0.121 0.000 1.029 98 A HN 0.844 nan 8.150 nan 0.000 0.495 99 G N 0.262 109.102 108.800 0.068 0.000 2.175 99 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.244 99 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.244 99 G C 0.278 175.124 174.900 -0.089 0.000 0.982 99 G CA 0.327 45.426 45.100 -0.001 0.000 0.641 99 G HN 0.823 nan 8.290 nan 0.000 0.527 100 R N 0.059 120.458 120.500 -0.167 0.000 2.778 100 R HA 0.358 4.697 4.340 -0.000 0.000 0.277 100 R C -0.200 175.782 176.300 -0.530 0.000 0.977 100 R CA -0.915 54.905 56.100 -0.468 0.000 0.950 100 R CB 0.714 30.471 30.300 -0.904 0.000 1.165 100 R HN 0.233 nan 8.270 nan 0.000 0.474 101 N N 1.784 120.170 118.700 -0.524 0.000 3.254 101 N HA 0.024 4.764 4.740 -0.000 0.000 0.308 101 N C -0.807 174.448 175.510 -0.425 0.000 1.281 101 N CA -0.277 52.563 53.050 -0.351 0.000 1.212 101 N CB 0.263 38.607 38.487 -0.238 0.000 1.478 101 N HN 0.283 nan 8.380 nan 0.000 0.548 102 W N 1.425 122.532 121.300 -0.321 0.000 2.216 102 W HA 0.101 4.761 4.660 -0.000 0.000 0.326 102 W C 1.013 177.180 176.519 -0.587 0.000 1.319 102 W CA -0.441 56.506 57.345 -0.662 0.000 1.213 102 W CB 0.797 29.452 29.460 -1.341 0.000 1.171 102 W HN 0.160 nan 8.180 nan 0.000 0.557 103 T N -1.895 112.579 114.554 -0.133 0.000 2.865 103 T HA 0.288 4.637 4.350 -0.000 0.000 0.294 103 T C 0.765 175.597 174.700 0.220 0.000 1.119 103 T CA -0.720 61.445 62.100 0.110 0.000 1.007 103 T CB 1.430 70.344 68.868 0.078 0.000 1.225 103 T HN 0.303 nan 8.240 nan 0.000 0.515 104 T N 1.280 116.008 114.554 0.291 0.000 2.737 104 T HA -0.134 4.216 4.350 -0.000 0.000 0.269 104 T C 2.341 177.095 174.700 0.090 0.000 1.040 104 T CA 1.913 64.127 62.100 0.190 0.000 1.142 104 T CB -0.918 68.016 68.868 0.110 0.000 0.861 104 T HN 0.865 nan 8.240 nan 0.000 0.456 105 A N 1.841 124.707 122.820 0.076 0.000 1.978 105 A HA -0.176 4.144 4.320 -0.000 0.000 0.220 105 A C 2.058 179.671 177.584 0.048 0.000 1.170 105 A CA 1.607 53.672 52.037 0.046 0.000 0.636 105 A CB -0.547 18.475 19.000 0.037 0.000 0.810 105 A HN 0.393 nan 8.150 nan 0.000 0.448 106 D N -0.112 120.333 120.400 0.076 0.000 2.310 106 D HA -0.069 4.571 4.640 -0.000 0.000 0.212 106 D C 1.665 178.001 176.300 0.060 0.000 0.965 106 D CA 0.711 54.776 54.000 0.109 0.000 0.879 106 D CB -0.133 40.817 40.800 0.250 0.000 0.921 106 D HN 0.503 nan 8.370 nan 0.000 0.510 107 L N 0.735 121.970 121.223 0.020 0.000 2.362 107 L HA -0.007 4.333 4.340 -0.000 0.000 0.219 107 L C 1.222 178.075 176.870 -0.028 0.000 1.134 107 L CA -0.135 54.679 54.840 -0.044 0.000 0.807 107 L CB -0.344 41.620 42.059 -0.159 0.000 0.927 107 L HN -0.132 nan 8.230 nan 0.000 0.447 108 A N 0.519 123.337 122.820 -0.004 0.000 2.545 108 A HA 0.348 4.668 4.320 -0.000 0.000 0.253 108 A C 1.473 179.061 177.584 0.007 0.000 1.074 108 A CA 0.651 52.689 52.037 0.002 0.000 0.760 108 A CB -0.467 18.539 19.000 0.010 0.000 1.005 108 A HN 0.578 nan 8.150 nan 0.000 0.506 109 G N 1.768 110.570 108.800 0.004 0.000 2.162 109 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.260 109 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.260 109 G C 0.335 175.238 174.900 0.005 0.000 0.976 109 G CA 0.657 45.761 45.100 0.007 0.000 0.655 109 G HN 0.724 nan 8.290 nan 0.000 0.533 110 M N -0.138 119.460 119.600 -0.004 0.000 2.247 110 M HA 0.386 4.866 4.480 -0.000 0.000 0.326 110 M C 0.974 177.270 176.300 -0.007 0.000 1.134 110 M CA -0.181 55.111 55.300 -0.014 0.000 1.136 110 M CB 0.681 33.255 32.600 -0.042 0.000 1.454 110 M HN 0.138 nan 8.290 nan 0.000 0.467 111 R N 2.033 122.527 120.500 -0.009 0.000 2.221 111 R HA 0.519 4.859 4.340 -0.000 0.000 0.327 111 R C -1.096 175.204 176.300 0.001 0.000 1.033 111 R CA -0.142 55.959 56.100 0.001 0.000 0.887 111 R CB 0.387 30.687 30.300 0.001 0.000 1.057 111 R HN 0.554 nan 8.270 nan 0.000 0.455 112 I N 2.620 123.203 120.570 0.023 0.000 2.382 112 I HA 0.328 4.497 4.170 -0.000 0.000 0.285 112 I C 0.067 176.218 176.117 0.056 0.000 1.007 112 I CA -0.627 60.701 61.300 0.047 0.000 1.142 112 I CB 1.874 39.931 38.000 0.095 0.000 1.289 112 I HN 0.612 nan 8.210 nan 0.000 0.453 113 A N 4.486 127.330 122.820 0.040 0.000 2.327 113 A HA 0.821 5.141 4.320 -0.000 0.000 0.283 113 A C -0.042 177.581 177.584 0.065 0.000 1.127 113 A CA -0.182 51.879 52.037 0.040 0.000 0.810 113 A CB 1.201 20.209 19.000 0.013 0.000 1.066 113 A HN 0.652 nan 8.150 nan 0.000 0.492 114 T N -0.293 114.315 114.554 0.089 0.000 2.893 114 T HA 0.481 4.831 4.350 -0.000 0.000 0.337 114 T C 0.165 174.967 174.700 0.169 0.000 1.587 114 T CA 0.335 62.529 62.100 0.158 0.000 1.066 114 T CB 1.058 70.061 68.868 0.225 0.000 1.414 114 T HN 1.492 nan 8.240 nan 0.000 0.488 115 A N 2.058 125.037 122.820 0.265 0.000 2.275 115 A HA 0.383 4.703 4.320 -0.000 0.000 0.212 115 A C -0.303 177.301 177.584 0.034 0.000 1.201 115 A CA 0.348 52.466 52.037 0.134 0.000 0.843 115 A CB -0.184 18.869 19.000 0.087 0.000 0.873 115 A HN 0.681 nan 8.150 nan 0.000 0.492 116 Y N -0.161 120.197 120.300 0.098 0.000 2.495 116 Y HA 0.272 4.822 4.550 -0.000 0.000 0.362 116 Y C -1.827 174.051 175.900 -0.036 0.000 0.956 116 Y CA -2.596 55.505 58.100 0.001 0.000 1.127 116 Y CB 0.720 39.115 38.460 -0.109 0.000 1.173 116 Y HN 0.211 nan 8.280 nan 0.000 0.639 117 P HA -0.113 nan 4.420 nan 0.000 0.221 117 P C 0.720 178.036 177.300 0.026 0.000 1.150 117 P CA 1.356 64.492 63.100 0.060 0.000 0.800 117 P CB 0.660 32.382 31.700 0.037 0.000 0.787 118 N N 0.285 118.988 118.700 0.005 0.000 2.135 118 N HA -0.079 4.661 4.740 -0.000 0.000 0.186 118 N C 2.021 177.512 175.510 -0.032 0.000 1.027 118 N CA 0.615 53.657 53.050 -0.013 0.000 0.849 118 N CB -1.016 37.457 38.487 -0.023 0.000 1.002 118 N HN 0.163 nan 8.380 nan 0.000 0.425 119 L N 1.277 122.465 121.223 -0.057 0.000 2.013 119 L HA -0.176 4.164 4.340 -0.000 0.000 0.212 119 L C 2.025 178.816 176.870 -0.132 0.000 1.073 119 L CA 1.236 55.990 54.840 -0.143 0.000 0.753 119 L CB -0.203 41.681 42.059 -0.291 0.000 0.890 119 L HN -0.100 nan 8.230 nan 0.000 0.432 120 V N -0.036 119.830 119.914 -0.080 0.000 2.307 120 V HA -0.243 3.876 4.120 -0.000 0.000 0.245 120 V C 2.662 178.787 176.094 0.052 0.000 1.045 120 V CA 1.931 64.233 62.300 0.003 0.000 1.024 120 V CB -0.725 31.150 31.823 0.088 0.000 0.651 120 V HN 0.451 nan 8.190 nan 0.000 0.449 121 R N 0.275 120.795 120.500 0.034 0.000 2.091 121 R HA -0.232 4.108 4.340 -0.000 0.000 0.238 121 R C 2.385 178.698 176.300 0.023 0.000 1.136 121 R CA 1.803 57.923 56.100 0.034 0.000 0.959 121 R CB -0.351 29.961 30.300 0.020 0.000 0.856 121 R HN 0.401 nan 8.270 nan 0.000 0.437 122 K N 1.215 121.616 120.400 0.002 0.000 2.097 122 K HA -0.174 4.145 4.320 -0.000 0.000 0.205 122 K C 1.537 178.142 176.600 0.008 0.000 1.050 122 K CA 1.999 58.283 56.287 -0.004 0.000 0.938 122 K CB -0.248 32.237 32.500 -0.025 0.000 0.718 122 K HN 0.044 nan 8.250 nan 0.000 0.442 123 D N -0.305 120.103 120.400 0.013 0.000 2.097 123 D HA -0.123 4.517 4.640 -0.000 0.000 0.195 123 D C 1.801 178.155 176.300 0.091 0.000 0.989 123 D CA 1.310 55.337 54.000 0.046 0.000 0.827 123 D CB 0.029 40.858 40.800 0.048 0.000 0.966 123 D HN 0.235 nan 8.370 nan 0.000 0.456 124 L N 0.166 121.454 121.223 0.110 0.000 2.042 124 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 124 L C 2.620 179.518 176.870 0.047 0.000 1.076 124 L CA 1.187 56.077 54.840 0.083 0.000 0.749 124 L CB -0.573 41.530 42.059 0.073 0.000 0.893 124 L HN 0.110 nan 8.230 nan 0.000 0.432 125 A N -0.513 122.329 122.820 0.036 0.000 1.902 125 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 125 A C 2.369 179.965 177.584 0.021 0.000 1.181 125 A CA 2.354 54.405 52.037 0.023 0.000 0.623 125 A CB -0.935 18.074 19.000 0.015 0.000 0.818 125 A HN 0.387 nan 8.150 nan 0.000 0.443 126 T N 0.079 114.648 114.554 0.024 0.000 2.720 126 T HA -0.131 4.219 4.350 -0.000 0.000 0.268 126 T C 1.749 176.465 174.700 0.027 0.000 1.037 126 T CA 1.821 63.934 62.100 0.022 0.000 1.144 126 T CB -0.213 68.667 68.868 0.021 0.000 0.864 126 T HN 0.576 nan 8.240 nan 0.000 0.444 127 K N 0.256 120.678 120.400 0.037 0.000 2.486 127 K HA 0.203 4.523 4.320 -0.000 0.000 0.194 127 K C 1.481 178.097 176.600 0.026 0.000 1.033 127 K CA 0.451 56.760 56.287 0.036 0.000 1.004 127 K CB 0.092 32.620 32.500 0.046 0.000 0.798 127 K HN 0.400 nan 8.250 nan 0.000 0.495 128 G N 1.796 110.609 108.800 0.022 0.000 2.143 128 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.248 128 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.248 128 G C 0.021 174.930 174.900 0.015 0.000 0.991 128 G CA -0.103 45.007 45.100 0.017 0.000 0.689 128 G HN 0.248 nan 8.290 nan 0.000 0.522 129 I N 0.839 121.419 120.570 0.016 0.000 2.354 129 I HA 0.333 4.503 4.170 -0.000 0.000 0.292 129 I C 0.332 176.455 176.117 0.010 0.000 0.989 129 I CA -0.640 60.666 61.300 0.009 0.000 1.188 129 I CB 1.321 39.321 38.000 -0.001 0.000 1.342 129 I HN 0.072 nan 8.210 nan 0.000 0.457 130 E N 5.311 125.516 120.200 0.009 0.000 2.216 130 E HA 0.718 5.068 4.350 -0.000 0.000 0.279 130 E C -0.703 175.902 176.600 0.008 0.000 0.997 130 E CA -0.491 55.915 56.400 0.010 0.000 0.817 130 E CB 2.199 31.905 29.700 0.009 0.000 1.096 130 E HN 0.705 nan 8.360 nan 0.000 0.393 131 A N 2.019 124.846 122.820 0.012 0.000 2.588 131 A HA 0.549 4.869 4.320 -0.000 0.000 0.290 131 A C -0.925 176.669 177.584 0.017 0.000 1.136 131 A CA -0.718 51.325 52.037 0.010 0.000 0.681 131 A CB 1.906 20.909 19.000 0.005 0.000 1.282 131 A HN 0.419 nan 8.150 nan 0.000 0.421 132 T N 1.506 116.070 114.554 0.016 0.000 2.853 132 T HA 0.482 4.831 4.350 -0.000 0.000 0.317 132 T C -0.511 174.205 174.700 0.027 0.000 1.059 132 T CA -0.108 62.003 62.100 0.018 0.000 0.954 132 T CB 0.329 69.205 68.868 0.013 0.000 0.994 132 T HN 0.535 nan 8.240 nan 0.000 0.479 133 V N 5.705 125.640 119.914 0.034 0.000 2.461 133 V HA 0.321 4.441 4.120 -0.000 0.000 0.275 133 V C 0.147 176.263 176.094 0.036 0.000 1.047 133 V CA -0.659 61.668 62.300 0.046 0.000 0.955 133 V CB 0.664 32.520 31.823 0.055 0.000 0.988 133 V HN 0.686 nan 8.190 nan 0.000 0.471 134 I N 5.486 126.079 120.570 0.039 0.000 2.354 134 I HA 0.392 4.562 4.170 -0.000 0.000 0.286 134 I C 0.418 176.556 176.117 0.034 0.000 1.007 134 I CA -0.424 60.894 61.300 0.029 0.000 1.167 134 I CB 1.274 39.287 38.000 0.022 0.000 1.320 134 I HN 0.672 nan 8.210 nan 0.000 0.458 135 R N 7.102 127.618 120.500 0.026 0.000 2.401 135 R HA 0.525 4.865 4.340 -0.000 0.000 0.299 135 R C -1.372 174.939 176.300 0.018 0.000 1.064 135 R CA -0.079 56.035 56.100 0.024 0.000 1.000 135 R CB 0.624 30.930 30.300 0.010 0.000 0.973 135 R HN 0.592 nan 8.270 nan 0.000 0.438 136 L N 3.028 124.265 121.223 0.023 0.000 2.323 136 L HA 0.253 4.593 4.340 -0.000 0.000 0.265 136 L C 0.545 177.420 176.870 0.008 0.000 1.012 136 L CA -0.782 54.067 54.840 0.015 0.000 0.820 136 L CB 1.843 43.912 42.059 0.016 0.000 1.334 136 L HN 0.669 nan 8.230 nan 0.000 0.427 137 D N -0.048 120.353 120.400 0.002 0.000 2.224 137 D HA 0.157 4.797 4.640 -0.000 0.000 0.205 137 D C 0.560 176.860 176.300 0.001 0.000 0.965 137 D CA 1.429 55.425 54.000 -0.005 0.000 0.852 137 D CB 0.511 41.310 40.800 -0.002 0.000 0.947 137 D HN 0.703 nan 8.370 nan 0.000 0.494 138 G N -1.990 106.818 108.800 0.013 0.000 2.333 138 G HA2 0.418 4.378 3.960 -0.000 0.000 0.288 138 G HA3 0.418 4.378 3.960 -0.000 0.000 0.288 138 G C -0.771 174.135 174.900 0.010 0.000 1.286 138 G CA 0.023 45.139 45.100 0.026 0.000 0.865 138 G HN 0.715 nan 8.290 nan 0.000 0.506 139 A N -1.522 121.301 122.820 0.005 0.000 2.511 139 A HA 0.080 4.400 4.320 -0.000 0.000 0.297 139 A C 1.920 179.468 177.584 -0.060 0.000 1.476 139 A CA 2.225 54.248 52.037 -0.023 0.000 0.757 139 A CB -1.963 17.032 19.000 -0.009 0.000 1.072 139 A HN 2.492 nan 8.150 nan 0.000 0.413 140 V N -2.835 117.044 119.914 -0.058 0.000 3.041 140 V HA -0.069 4.051 4.120 -0.000 0.000 0.260 140 V C 1.749 177.765 176.094 -0.130 0.000 1.105 140 V CA 2.196 64.457 62.300 -0.064 0.000 1.125 140 V CB -0.328 31.482 31.823 -0.022 0.000 0.730 140 V HN 0.567 nan 8.190 nan 0.000 0.479 141 E N 1.008 121.071 120.200 -0.228 0.000 2.085 141 E HA -0.118 4.232 4.350 -0.000 0.000 0.194 141 E C 1.940 178.324 176.600 -0.359 0.000 0.994 141 E CA 1.870 58.062 56.400 -0.346 0.000 0.801 141 E CB -0.552 28.805 29.700 -0.571 0.000 0.743 141 E HN 0.712 nan 8.360 nan 0.000 0.453 142 I N 0.732 121.077 120.570 -0.375 0.000 2.850 142 I HA -0.236 3.934 4.170 -0.000 0.000 0.266 142 I C 1.630 177.705 176.117 -0.069 0.000 1.257 142 I CA 0.881 62.076 61.300 -0.174 0.000 1.465 142 I CB -0.068 37.883 38.000 -0.082 0.000 1.091 142 I HN 0.132 nan 8.210 nan 0.000 0.467 143 S N -0.594 115.062 115.700 -0.073 0.000 2.419 143 S HA -0.119 4.351 4.470 -0.000 0.000 0.233 143 S C 1.762 176.350 174.600 -0.021 0.000 1.016 143 S CA 1.188 59.367 58.200 -0.035 0.000 0.974 143 S CB -0.671 62.510 63.200 -0.031 0.000 0.786 143 S HN 0.311 nan 8.310 nan 0.000 0.492 144 V N 2.042 121.940 119.914 -0.025 0.000 2.346 144 V HA -0.139 3.981 4.120 -0.000 0.000 0.244 144 V C 2.934 179.036 176.094 0.014 0.000 1.037 144 V CA 1.920 64.215 62.300 -0.008 0.000 1.029 144 V CB -1.037 30.778 31.823 -0.012 0.000 0.663 144 V HN 0.588 nan 8.190 nan 0.000 0.454 145 Q N -0.012 119.805 119.800 0.027 0.000 2.112 145 Q HA -0.201 4.139 4.340 -0.000 0.000 0.206 145 Q C 1.972 177.991 176.000 0.032 0.000 0.987 145 Q CA 1.817 57.646 55.803 0.043 0.000 0.858 145 Q CB -0.137 28.641 28.738 0.067 0.000 0.905 145 Q HN 0.584 nan 8.270 nan 0.000 0.420 146 L N -0.513 120.722 121.223 0.021 0.000 2.627 146 L HA 0.152 4.492 4.340 -0.000 0.000 0.233 146 L C 1.125 178.004 176.870 0.014 0.000 1.144 146 L CA 0.477 55.328 54.840 0.018 0.000 0.892 146 L CB -0.065 42.002 42.059 0.014 0.000 1.039 146 L HN 0.610 nan 8.230 nan 0.000 0.442 147 G N -0.459 108.349 108.800 0.013 0.000 2.143 147 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.249 147 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.249 147 G C 0.705 175.609 174.900 0.008 0.000 0.981 147 G CA 0.417 45.525 45.100 0.013 0.000 0.665 147 G HN 0.173 nan 8.290 nan 0.000 0.528 148 V N -0.397 119.519 119.914 0.004 0.000 2.788 148 V HA 0.536 4.656 4.120 -0.000 0.000 0.251 148 V C 1.508 177.602 176.094 0.000 0.000 1.068 148 V CA 2.212 64.513 62.300 0.003 0.000 1.090 148 V CB 0.106 31.930 31.823 0.001 0.000 0.710 148 V HN 1.514 nan 8.190 nan 0.000 0.467 149 A N -1.075 121.742 122.820 -0.006 0.000 2.587 149 A HA 0.532 4.852 4.320 -0.000 0.000 0.293 149 A C -0.059 177.508 177.584 -0.028 0.000 1.087 149 A CA -0.358 51.671 52.037 -0.013 0.000 0.692 149 A CB 1.108 20.101 19.000 -0.012 0.000 1.291 149 A HN 0.088 nan 8.150 nan 0.000 0.407 150 D N 0.056 120.428 120.400 -0.048 0.000 2.277 150 D HA 0.363 5.003 4.640 -0.000 0.000 0.209 150 D C 0.775 176.968 176.300 -0.179 0.000 0.970 150 D CA 1.702 55.644 54.000 -0.097 0.000 0.874 150 D CB 0.644 41.383 40.800 -0.102 0.000 0.982 150 D HN 0.793 nan 8.370 nan 0.000 0.504 151 A N 0.380 123.126 122.820 -0.124 0.000 2.593 151 A HA 0.681 5.001 4.320 -0.000 0.000 0.290 151 A C -1.078 176.494 177.584 -0.020 0.000 1.126 151 A CA -0.795 51.179 52.037 -0.106 0.000 0.695 151 A CB 1.311 20.254 19.000 -0.094 0.000 1.290 151 A HN 0.105 nan 8.150 nan 0.000 0.414 152 I N -2.963 117.610 120.570 0.005 0.000 3.108 152 I HA 0.959 5.129 4.170 -0.000 0.000 0.312 152 I C -0.284 175.851 176.117 0.030 0.000 1.095 152 I CA -1.241 60.065 61.300 0.010 0.000 1.000 152 I CB 2.366 40.340 38.000 -0.043 0.000 1.229 152 I HN 0.984 nan 8.210 nan 0.000 0.454 153 A N 2.127 124.951 122.820 0.007 0.000 2.353 153 A HA 0.792 5.112 4.320 -0.000 0.000 0.299 153 A C -1.449 175.952 177.584 -0.305 0.000 1.089 153 A CA -0.229 51.749 52.037 -0.099 0.000 0.736 153 A CB 1.144 20.169 19.000 0.041 0.000 1.195 153 A HN 0.820 nan 8.150 nan 0.000 0.447 154 D N 0.778 120.659 120.400 -0.865 0.000 2.639 154 D HA 0.405 5.045 4.640 -0.000 0.000 0.271 154 D C -0.865 174.553 176.300 -1.470 0.000 1.254 154 D CA -0.242 53.067 54.000 -1.151 0.000 0.810 154 D CB 2.059 42.593 40.800 -0.443 0.000 1.351 154 D HN 0.345 nan 8.370 nan 0.000 0.427 155 V N 1.119 120.392 119.914 -1.068 0.000 2.599 155 V HA 0.243 4.363 4.120 -0.000 0.000 0.300 155 V C 0.087 175.968 176.094 -0.355 0.000 1.034 155 V CA -0.032 61.916 62.300 -0.586 0.000 1.115 155 V CB 0.978 32.658 31.823 -0.239 0.000 0.934 155 V HN 0.331 nan 8.190 nan 0.000 0.485 156 V N 5.266 125.024 119.914 -0.260 0.000 2.378 156 V HA 0.603 4.723 4.120 -0.000 0.000 0.288 156 V C 0.762 176.805 176.094 -0.086 0.000 1.016 156 V CA 0.366 62.573 62.300 -0.155 0.000 0.840 156 V CB 1.048 32.784 31.823 -0.145 0.000 0.994 156 V HN 0.968 nan 8.190 nan 0.000 0.431 157 G N 3.022 111.790 108.800 -0.055 0.000 2.756 157 G HA2 0.049 4.009 3.960 -0.000 0.000 0.203 157 G HA3 0.049 4.009 3.960 -0.000 0.000 0.203 157 G C 1.479 176.368 174.900 -0.017 0.000 2.015 157 G CA 0.817 45.903 45.100 -0.024 0.000 0.835 157 G HN 0.742 nan 8.290 nan 0.000 0.648 158 S N -0.604 115.091 115.700 -0.008 0.000 2.453 158 S HA 0.271 4.741 4.470 -0.000 0.000 0.231 158 S C 1.934 176.532 174.600 -0.004 0.000 1.005 158 S CA 1.353 59.552 58.200 -0.003 0.000 0.949 158 S CB -0.103 63.099 63.200 0.002 0.000 0.774 158 S HN 2.052 nan 8.310 nan 0.000 0.510 159 G N 1.359 110.153 108.800 -0.010 0.000 2.175 159 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.244 159 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.244 159 G C 1.004 175.908 174.900 0.007 0.000 0.982 159 G CA 0.259 45.355 45.100 -0.005 0.000 0.641 159 G HN 0.399 nan 8.290 nan 0.000 0.527 160 R N 0.054 120.559 120.500 0.008 0.000 2.081 160 R HA -0.070 4.270 4.340 -0.000 0.000 0.235 160 R C 2.617 178.932 176.300 0.026 0.000 1.131 160 R CA 2.005 58.113 56.100 0.013 0.000 0.960 160 R CB -0.790 29.515 30.300 0.009 0.000 0.856 160 R HN 0.460 nan 8.270 nan 0.000 0.436 161 T N 1.986 116.564 114.554 0.039 0.000 2.746 161 T HA -0.085 4.265 4.350 -0.000 0.000 0.267 161 T C 1.973 176.759 174.700 0.142 0.000 1.039 161 T CA 0.972 63.127 62.100 0.093 0.000 1.142 161 T CB -0.129 68.780 68.868 0.069 0.000 0.866 161 T HN 0.145 nan 8.240 nan 0.000 0.444 162 L N 0.448 121.716 121.223 0.075 0.000 2.017 162 L HA -0.097 4.242 4.340 -0.000 0.000 0.208 162 L C 2.897 179.821 176.870 0.091 0.000 1.073 162 L CA 1.080 55.968 54.840 0.081 0.000 0.745 162 L CB -0.700 41.382 42.059 0.039 0.000 0.894 162 L HN 0.252 nan 8.230 nan 0.000 0.432 163 S N -0.695 115.038 115.700 0.056 0.000 2.383 163 S HA -0.226 4.244 4.470 -0.000 0.000 0.229 163 S C 1.915 176.522 174.600 0.012 0.000 1.030 163 S CA 1.305 59.528 58.200 0.038 0.000 1.002 163 S CB -0.087 63.127 63.200 0.023 0.000 0.829 163 S HN 0.425 nan 8.310 nan 0.000 0.467 164 Q N -0.915 118.875 119.800 -0.017 0.000 2.291 164 Q HA -0.085 4.255 4.340 -0.000 0.000 0.206 164 Q C 0.612 176.446 176.000 -0.276 0.000 0.976 164 Q CA 1.166 56.885 55.803 -0.140 0.000 0.875 164 Q CB -0.044 28.583 28.738 -0.185 0.000 0.927 164 Q HN 0.686 nan 8.270 nan 0.000 0.450 165 H N -0.285 118.795 119.070 0.016 0.000 2.486 165 H HA 0.094 4.650 4.556 -0.000 0.000 0.284 165 H C -0.868 174.477 175.328 0.030 0.000 1.103 165 H CA -0.316 55.744 56.048 0.019 0.000 1.089 165 H CB 0.608 30.378 29.762 0.013 0.000 1.603 165 H HN 0.088 nan 8.280 nan 0.000 0.557 166 D N 1.008 121.465 120.400 0.095 0.000 2.689 166 D HA -0.181 4.458 4.640 -0.000 0.000 0.237 166 D C -0.539 175.831 176.300 0.117 0.000 1.148 166 D CA 0.701 54.755 54.000 0.089 0.000 0.656 166 D CB -1.105 39.742 40.800 0.078 0.000 1.050 166 D HN 0.439 nan 8.370 nan 0.000 0.426 167 L N -0.624 120.671 121.223 0.120 0.000 2.319 167 L HA 0.739 5.079 4.340 -0.000 0.000 0.267 167 L C 0.199 177.149 176.870 0.134 0.000 1.011 167 L CA -1.084 53.832 54.840 0.126 0.000 0.818 167 L CB 2.473 44.590 42.059 0.097 0.000 1.316 167 L HN -0.095 nan 8.230 nan 0.000 0.432 168 V N 1.189 121.214 119.914 0.184 0.000 2.709 168 V HA 0.786 4.906 4.120 -0.000 0.000 0.308 168 V C -0.237 176.013 176.094 0.261 0.000 1.062 168 V CA -0.419 62.001 62.300 0.201 0.000 0.901 168 V CB 1.929 33.888 31.823 0.225 0.000 1.003 168 V HN 0.867 nan 8.190 nan 0.000 0.425 169 A N 6.172 129.099 122.820 0.179 0.000 2.351 169 A HA 0.873 5.193 4.320 -0.000 0.000 0.257 169 A C -0.653 177.098 177.584 0.279 0.000 1.087 169 A CA -0.062 52.055 52.037 0.133 0.000 0.798 169 A CB 0.274 19.285 19.000 0.019 0.000 1.033 169 A HN 1.605 nan 8.150 nan 0.000 0.488 170 F N -1.276 118.747 119.950 0.121 0.000 2.668 170 F HA 0.755 5.282 4.527 -0.000 0.000 0.309 170 F C 0.188 176.088 175.800 0.166 0.000 1.117 170 F CA -0.306 57.780 58.000 0.142 0.000 0.951 170 F CB 0.817 39.929 39.000 0.187 0.000 1.323 170 F HN 1.803 nan 8.300 nan 0.000 0.451 171 G N 1.265 110.217 108.800 0.253 0.000 2.730 171 G HA2 0.041 4.001 3.960 -0.000 0.000 0.686 171 G HA3 0.041 4.001 3.960 -0.000 0.000 0.686 171 G C -1.062 173.893 174.900 0.092 0.000 1.343 171 G CA -0.812 44.389 45.100 0.167 0.000 0.826 171 G HN 0.911 nan 8.290 nan 0.000 0.582 172 E N 0.737 120.992 120.200 0.091 0.000 2.404 172 E HA 0.314 4.664 4.350 -0.000 0.000 0.261 172 E C -1.699 174.914 176.600 0.021 0.000 1.074 172 E CA -1.014 55.418 56.400 0.052 0.000 0.917 172 E CB 0.135 29.866 29.700 0.052 0.000 0.965 172 E HN 0.324 nan 8.360 nan 0.000 0.433 173 P HA 0.005 nan 4.420 nan 0.000 0.269 173 P C 0.465 177.734 177.300 -0.051 0.000 1.209 173 P CA -0.051 63.023 63.100 -0.044 0.000 0.776 173 P CB 0.496 32.179 31.700 -0.029 0.000 0.876 174 L N 1.234 122.399 121.223 -0.096 0.000 2.313 174 L HA 0.090 4.430 4.340 -0.000 0.000 0.214 174 L C 1.048 177.847 176.870 -0.118 0.000 1.119 174 L CA 1.285 56.048 54.840 -0.128 0.000 0.809 174 L CB -0.248 41.669 42.059 -0.236 0.000 0.933 174 L HN 0.455 nan 8.230 nan 0.000 0.449 175 C N -1.153 118.104 119.300 -0.072 0.000 3.181 175 C HA 0.341 4.801 4.460 -0.000 0.000 0.362 175 C C -1.710 173.263 174.990 -0.028 0.000 1.125 175 C CA -1.068 57.905 59.018 -0.076 0.000 1.265 175 C CB 1.139 28.784 27.740 -0.159 0.000 1.632 175 C HN 0.180 nan 8.230 nan 0.000 0.525 176 D N 3.739 124.120 120.400 -0.031 0.000 2.427 176 D HA 0.330 4.970 4.640 -0.000 0.000 0.226 176 D C -0.372 175.913 176.300 -0.025 0.000 1.076 176 D CA 0.385 54.372 54.000 -0.021 0.000 0.849 176 D CB 2.058 42.847 40.800 -0.019 0.000 1.052 176 D HN 0.561 nan 8.370 nan 0.000 0.515 177 S N 2.269 117.957 115.700 -0.019 0.000 2.654 177 S HA 0.473 4.943 4.470 -0.000 0.000 0.283 177 S C -0.402 174.179 174.600 -0.031 0.000 1.180 177 S CA -0.435 57.752 58.200 -0.022 0.000 1.021 177 S CB 1.909 65.107 63.200 -0.004 0.000 1.018 177 S HN 0.503 nan 8.310 nan 0.000 0.532 178 E N 0.532 120.701 120.200 -0.052 0.000 2.407 178 E HA 0.586 4.936 4.350 -0.000 0.000 0.279 178 E C -1.287 175.222 176.600 -0.151 0.000 1.012 178 E CA -0.923 55.419 56.400 -0.097 0.000 0.800 178 E CB 1.648 31.289 29.700 -0.099 0.000 1.276 178 E HN 0.793 nan 8.360 nan 0.000 0.452 179 A N 1.262 123.898 122.820 -0.307 0.000 2.462 179 A HA 0.484 4.804 4.320 -0.000 0.000 0.243 179 A C -0.122 177.279 177.584 -0.305 0.000 1.076 179 A CA 0.051 51.852 52.037 -0.394 0.000 0.773 179 A CB 0.058 18.468 19.000 -0.983 0.000 1.010 179 A HN 0.548 nan 8.150 nan 0.000 0.493 180 V N 0.439 120.256 119.914 -0.161 0.000 3.007 180 V HA 0.730 4.850 4.120 -0.000 0.000 0.311 180 V C -0.662 175.420 176.094 -0.020 0.000 1.120 180 V CA -1.095 61.156 62.300 -0.082 0.000 0.980 180 V CB 1.569 33.369 31.823 -0.039 0.000 1.033 180 V HN 0.986 nan 8.190 nan 0.000 0.429 181 L N 4.859 126.089 121.223 0.012 0.000 2.260 181 L HA 0.702 5.042 4.340 -0.000 0.000 0.289 181 L C -0.250 176.685 176.870 0.108 0.000 1.057 181 L CA -0.031 54.846 54.840 0.063 0.000 0.811 181 L CB 0.425 42.507 42.059 0.038 0.000 1.184 181 L HN 0.767 nan 8.230 nan 0.000 0.429 182 I N 1.457 122.111 120.570 0.140 0.000 2.607 182 I HA 0.692 4.862 4.170 -0.000 0.000 0.305 182 I C -0.556 175.671 176.117 0.183 0.000 0.995 182 I CA -0.721 60.653 61.300 0.124 0.000 1.148 182 I CB 1.867 39.905 38.000 0.063 0.000 1.323 182 I HN 0.699 nan 8.210 nan 0.000 0.461 183 E N 3.987 124.229 120.200 0.070 0.000 2.288 183 E HA 0.394 4.744 4.350 -0.000 0.000 0.268 183 E C -0.873 175.625 176.600 -0.171 0.000 0.885 183 E CA -1.073 55.238 56.400 -0.147 0.000 0.767 183 E CB 2.169 31.798 29.700 -0.119 0.000 1.220 183 E HN 0.667 nan 8.360 nan 0.000 0.427 184 R N 2.040 122.381 120.500 -0.266 0.000 2.623 184 R HA 0.239 4.579 4.340 -0.000 0.000 0.271 184 R C -0.059 176.157 176.300 -0.141 0.000 1.043 184 R CA 0.437 56.432 56.100 -0.175 0.000 1.083 184 R CB 0.514 30.697 30.300 -0.195 0.000 0.974 184 R HN 0.598 nan 8.270 nan 0.000 0.436 195 A N 1.550 124.409 122.820 0.065 0.000 1.898 195 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 195 A C 1.983 179.651 177.584 0.140 0.000 1.181 195 A CA 1.474 53.563 52.037 0.086 0.000 0.620 195 A CB -0.366 18.680 19.000 0.076 0.000 0.819 195 A HN 0.059 nan 8.150 nan 0.000 0.442 196 R N -0.397 120.207 120.500 0.173 0.000 2.092 196 R HA -0.100 4.240 4.340 -0.000 0.000 0.231 196 R C 1.525 177.990 176.300 0.275 0.000 1.119 196 R CA 1.387 57.695 56.100 0.346 0.000 0.970 196 R CB -0.341 30.102 30.300 0.238 0.000 0.864 196 R HN 0.437 nan 8.270 nan 0.000 0.440 197 D N 0.336 120.828 120.400 0.152 0.000 2.144 197 D HA -0.146 4.494 4.640 -0.000 0.000 0.199 197 D C 2.030 178.367 176.300 0.061 0.000 0.984 197 D CA 0.976 55.036 54.000 0.099 0.000 0.834 197 D CB -0.051 40.788 40.800 0.064 0.000 0.955 197 D HN 0.150 nan 8.370 nan 0.000 0.465 198 Q N 0.210 120.046 119.800 0.060 0.000 2.050 198 Q HA -0.102 4.237 4.340 -0.000 0.000 0.202 198 Q C 2.478 178.495 176.000 0.028 0.000 0.980 198 Q CA 0.517 56.342 55.803 0.037 0.000 0.840 198 Q CB -0.480 28.286 28.738 0.047 0.000 0.898 198 Q HN 0.356 nan 8.270 nan 0.000 0.424 199 L N 0.209 121.445 121.223 0.022 0.000 2.046 199 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 199 L C 2.249 179.022 176.870 -0.162 0.000 1.077 199 L CA 0.870 55.674 54.840 -0.061 0.000 0.747 199 L CB -0.168 41.700 42.059 -0.318 0.000 0.896 199 L HN -0.035 nan 8.230 nan 0.000 0.432 200 V N 0.188 120.002 119.914 -0.166 0.000 2.343 200 V HA -0.293 3.827 4.120 -0.000 0.000 0.247 200 V C 2.813 178.884 176.094 -0.039 0.000 1.051 200 V CA 1.666 63.900 62.300 -0.109 0.000 1.036 200 V CB -1.070 30.757 31.823 0.006 0.000 0.654 200 V HN 0.613 nan 8.190 nan 0.000 0.451 201 A N -0.018 122.790 122.820 -0.020 0.000 1.908 201 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 201 A C 2.385 179.945 177.584 -0.041 0.000 1.181 201 A CA 1.932 53.958 52.037 -0.019 0.000 0.627 201 A CB -0.473 18.517 19.000 -0.018 0.000 0.818 201 A HN 0.522 nan 8.150 nan 0.000 0.445 202 R N -0.799 119.665 120.500 -0.058 0.000 2.066 202 R HA -0.053 4.287 4.340 -0.000 0.000 0.232 202 R C 2.051 178.324 176.300 -0.044 0.000 1.131 202 R CA 1.407 57.434 56.100 -0.122 0.000 0.955 202 R CB -0.581 29.652 30.300 -0.112 0.000 0.851 202 R HN 0.390 nan 8.270 nan 0.000 0.432 203 V N 1.370 121.298 119.914 0.023 0.000 2.343 203 V HA -0.279 3.841 4.120 -0.000 0.000 0.247 203 V C 2.517 178.654 176.094 0.071 0.000 1.051 203 V CA 1.862 64.196 62.300 0.055 0.000 1.036 203 V CB -0.611 31.220 31.823 0.012 0.000 0.654 203 V HN 0.400 nan 8.190 nan 0.000 0.451 204 Q N 0.369 120.199 119.800 0.050 0.000 2.135 204 Q HA -0.182 4.158 4.340 -0.000 0.000 0.204 204 Q C 2.259 178.356 176.000 0.163 0.000 0.981 204 Q CA 2.025 57.881 55.803 0.089 0.000 0.856 204 Q CB -0.499 28.267 28.738 0.047 0.000 0.902 204 Q HN 0.644 nan 8.270 nan 0.000 0.425 205 G N 0.021 108.897 108.800 0.126 0.000 2.442 205 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.219 205 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.219 205 G C 1.377 176.475 174.900 0.329 0.000 1.141 205 G CA 1.086 46.319 45.100 0.223 0.000 0.763 205 G HN 0.307 nan 8.290 nan 0.000 0.554 206 V N 0.283 120.349 119.914 0.253 0.000 2.323 206 V HA -0.120 4.000 4.120 -0.000 0.000 0.244 206 V C 2.976 179.207 176.094 0.228 0.000 1.041 206 V CA 1.230 63.688 62.300 0.264 0.000 1.025 206 V CB -0.318 31.636 31.823 0.219 0.000 0.656 206 V HN 0.235 nan 8.190 nan 0.000 0.451 207 V N -0.313 119.729 119.914 0.213 0.000 2.287 207 V HA -0.315 3.805 4.120 -0.000 0.000 0.248 207 V C 2.137 178.380 176.094 0.248 0.000 1.053 207 V CA 2.734 65.154 62.300 0.199 0.000 1.027 207 V CB -0.673 31.253 31.823 0.171 0.000 0.646 207 V HN 0.593 nan 8.190 nan 0.000 0.447 208 F N 1.298 121.341 119.950 0.155 0.000 2.098 208 F HA 0.028 4.555 4.527 -0.000 0.000 0.294 208 F C 2.271 178.257 175.800 0.309 0.000 1.107 208 F CA 1.605 59.733 58.000 0.214 0.000 1.234 208 F CB -0.588 38.533 39.000 0.202 0.000 1.002 208 F HN 0.165 nan 8.300 nan 0.000 0.472 209 G N 0.146 109.090 108.800 0.240 0.000 2.432 209 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.219 209 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.219 209 G C 1.370 176.333 174.900 0.104 0.000 1.135 209 G CA 0.786 45.976 45.100 0.150 0.000 0.767 209 G HN 0.612 nan 8.290 nan 0.000 0.550 210 Q N -0.186 119.666 119.800 0.085 0.000 2.437 210 Q HA -0.017 4.323 4.340 -0.000 0.000 0.210 210 Q C 1.916 177.882 176.000 -0.057 0.000 0.972 210 Q CA 0.905 56.729 55.803 0.035 0.000 0.903 210 Q CB -0.245 28.531 28.738 0.064 0.000 0.967 210 Q HN 0.541 nan 8.270 nan 0.000 0.486 211 Q N -0.317 119.380 119.800 -0.170 0.000 2.451 211 Q HA 0.064 4.404 4.340 -0.000 0.000 0.206 211 Q C -0.504 175.068 176.000 -0.714 0.000 0.947 211 Q CA 0.435 55.972 55.803 -0.444 0.000 0.937 211 Q CB 0.265 28.642 28.738 -0.602 0.000 1.025 211 Q HN 0.405 nan 8.270 nan 0.000 0.511 212 Y N -0.430 119.783 120.300 -0.146 0.000 2.562 212 Y HA 0.522 5.072 4.550 -0.000 0.000 0.343 212 Y C -0.327 175.533 175.900 -0.067 0.000 1.025 212 Y CA -1.041 56.991 58.100 -0.114 0.000 1.082 212 Y CB 1.401 39.768 38.460 -0.155 0.000 1.264 212 Y HN -0.163 nan 8.280 nan 0.000 0.478 213 L N 2.241 123.538 121.223 0.124 0.000 2.333 213 L HA 0.539 4.879 4.340 -0.000 0.000 0.269 213 L C -0.719 176.204 176.870 0.087 0.000 1.010 213 L CA -1.196 53.690 54.840 0.076 0.000 0.818 213 L CB 1.770 43.854 42.059 0.041 0.000 1.306 213 L HN 0.550 nan 8.230 nan 0.000 0.430 214 M N 2.976 122.609 119.600 0.055 0.000 2.120 214 M HA 0.379 4.859 4.480 -0.000 0.000 0.354 214 M C -1.260 175.077 176.300 0.062 0.000 1.287 214 M CA -0.081 55.248 55.300 0.048 0.000 1.103 214 M CB 0.716 33.328 32.600 0.020 0.000 1.623 214 M HN 0.381 nan 8.290 nan 0.000 0.471 215 L N 5.606 126.883 121.223 0.091 0.000 2.295 215 L HA 0.546 4.886 4.340 -0.000 0.000 0.285 215 L C -0.999 175.967 176.870 0.160 0.000 1.035 215 L CA 0.355 55.275 54.840 0.133 0.000 0.806 215 L CB 0.985 43.145 42.059 0.168 0.000 1.214 215 L HN 0.670 nan 8.230 nan 0.000 0.426 216 D N 4.069 124.564 120.400 0.158 0.000 2.498 216 D HA 0.479 5.118 4.640 -0.000 0.000 0.247 216 D C -1.526 174.916 176.300 0.236 0.000 1.070 216 D CA 0.151 54.218 54.000 0.113 0.000 0.842 216 D CB 2.010 42.840 40.800 0.050 0.000 1.361 216 D HN 0.448 nan 8.370 nan 0.000 0.484 217 Y N -1.525 118.801 120.300 0.044 0.000 2.581 217 Y HA 0.380 4.930 4.550 -0.000 0.000 0.337 217 Y C -1.210 174.749 175.900 0.099 0.000 1.108 217 Y CA -1.213 56.925 58.100 0.063 0.000 1.033 217 Y CB 1.036 39.535 38.460 0.065 0.000 1.318 217 Y HN -0.039 nan 8.280 nan 0.000 0.459 218 D N 1.742 122.313 120.400 0.284 0.000 2.256 218 D HA 0.382 5.021 4.640 -0.000 0.000 0.250 218 D C -1.074 175.563 176.300 0.562 0.000 1.093 218 D CA 0.145 54.335 54.000 0.318 0.000 0.882 218 D CB 1.818 42.731 40.800 0.188 0.000 1.185 218 D HN 0.794 nan 8.370 nan 0.000 0.437 219 C N 3.745 123.342 119.300 0.495 0.000 2.609 219 C HA 0.485 4.945 4.460 -0.000 0.000 0.313 219 C C -2.696 172.184 174.990 -0.182 0.000 1.175 219 C CA -2.077 57.083 59.018 0.238 0.000 1.434 219 C CB 1.434 29.294 27.740 0.199 0.000 2.005 219 C HN 0.382 nan 8.230 nan 0.000 0.471 220 P HA 0.229 nan 4.420 nan 0.000 0.268 220 P C 0.358 177.388 177.300 -0.450 0.000 1.205 220 P CA 0.162 62.627 63.100 -1.058 0.000 0.771 220 P CB 0.496 31.662 31.700 -0.890 0.000 0.858 221 R N 3.050 123.336 120.500 -0.357 0.000 2.139 221 R HA -0.169 4.171 4.340 -0.000 0.000 0.243 221 R C 1.844 178.056 176.300 -0.146 0.000 1.145 221 R CA 2.363 58.359 56.100 -0.172 0.000 0.976 221 R CB -0.916 29.313 30.300 -0.118 0.000 0.866 221 R HN 0.543 nan 8.270 nan 0.000 0.449 222 S N -1.327 114.263 115.700 -0.182 0.000 2.507 222 S HA 0.005 4.475 4.470 -0.000 0.000 0.235 222 S C 1.547 176.086 174.600 -0.102 0.000 0.988 222 S CA 0.673 58.798 58.200 -0.125 0.000 0.944 222 S CB 0.244 63.367 63.200 -0.129 0.000 0.762 222 S HN 0.397 nan 8.310 nan 0.000 0.526 223 A N 0.351 123.101 122.820 -0.117 0.000 2.470 223 A HA 0.559 4.879 4.320 -0.000 0.000 0.251 223 A C 1.551 179.119 177.584 -0.026 0.000 1.245 223 A CA -0.165 51.831 52.037 -0.069 0.000 0.932 223 A CB -0.286 18.667 19.000 -0.078 0.000 1.037 223 A HN 0.426 nan 8.150 nan 0.000 0.522 224 L N -0.303 120.899 121.223 -0.035 0.000 2.046 224 L HA -0.062 4.277 4.340 -0.000 0.000 0.208 224 L C 2.105 178.982 176.870 0.011 0.000 1.077 224 L CA 2.191 57.028 54.840 -0.006 0.000 0.747 224 L CB -0.282 41.762 42.059 -0.025 0.000 0.896 224 L HN 0.217 nan 8.230 nan 0.000 0.432 225 K N 0.400 120.800 120.400 -0.000 0.000 2.057 225 K HA -0.195 4.124 4.320 -0.000 0.000 0.207 225 K C 2.107 178.718 176.600 0.017 0.000 1.049 225 K CA 1.744 58.035 56.287 0.007 0.000 0.931 225 K CB -0.124 32.376 32.500 -0.001 0.000 0.714 225 K HN 0.438 nan 8.250 nan 0.000 0.440 226 K N -0.116 120.292 120.400 0.013 0.000 2.057 226 K HA -0.063 4.257 4.320 -0.000 0.000 0.206 226 K C 2.171 178.793 176.600 0.038 0.000 1.050 226 K CA 1.185 57.482 56.287 0.017 0.000 0.935 226 K CB -0.159 32.343 32.500 0.004 0.000 0.715 226 K HN 0.149 nan 8.250 nan 0.000 0.439 227 A N 0.941 123.800 122.820 0.066 0.000 1.933 227 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 227 A C 2.200 179.871 177.584 0.145 0.000 1.175 227 A CA 1.971 54.090 52.037 0.137 0.000 0.628 227 A CB -0.912 18.249 19.000 0.269 0.000 0.814 227 A HN 0.235 nan 8.150 nan 0.000 0.444 228 T N 0.029 114.640 114.554 0.096 0.000 2.833 228 T HA 0.015 4.365 4.350 -0.000 0.000 0.269 228 T C 2.124 176.864 174.700 0.066 0.000 1.054 228 T CA 1.416 63.562 62.100 0.076 0.000 1.135 228 T CB -0.307 68.587 68.868 0.043 0.000 0.869 228 T HN 0.589 nan 8.240 nan 0.000 0.466 229 A N 0.653 123.504 122.820 0.052 0.000 1.968 229 A HA 0.113 4.433 4.320 -0.000 0.000 0.217 229 A C 2.191 179.801 177.584 0.044 0.000 1.169 229 A CA 0.838 52.899 52.037 0.041 0.000 0.638 229 A CB -0.525 18.492 19.000 0.029 0.000 0.812 229 A HN 0.511 nan 8.150 nan 0.000 0.446 230 I N -0.008 120.589 120.570 0.046 0.000 2.353 230 I HA -0.094 4.076 4.170 -0.000 0.000 0.248 230 I C 1.060 177.208 176.117 0.052 0.000 1.119 230 I CA 1.520 62.839 61.300 0.032 0.000 1.417 230 I CB 0.038 38.038 38.000 0.000 0.000 1.078 230 I HN 0.419 nan 8.210 nan 0.000 0.421 231 T N -2.219 112.392 114.554 0.095 0.000 3.331 231 T HA 0.347 4.697 4.350 -0.000 0.000 0.381 231 T C -2.071 172.695 174.700 0.109 0.000 1.656 231 T CA -1.784 60.389 62.100 0.122 0.000 1.453 231 T CB 0.843 69.835 68.868 0.208 0.000 1.066 231 T HN -0.095 nan 8.240 nan 0.000 0.655 232 P HA 0.176 nan 4.420 nan 0.000 0.229 232 P C 1.249 178.589 177.300 0.066 0.000 1.160 232 P CA 1.103 64.245 63.100 0.070 0.000 0.777 232 P CB -0.325 31.416 31.700 0.068 0.000 0.814 233 G N -0.101 108.745 108.800 0.077 0.000 2.750 233 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.228 233 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.228 233 G C 0.499 175.436 174.900 0.063 0.000 1.367 233 G CA -0.176 44.960 45.100 0.060 0.000 0.871 233 G HN 0.222 nan 8.290 nan 0.000 0.560 234 L N -0.520 120.722 121.223 0.032 0.000 2.270 234 L HA 0.166 4.506 4.340 -0.000 0.000 0.210 234 L C 2.483 179.375 176.870 0.037 0.000 1.104 234 L CA 2.025 56.911 54.840 0.077 0.000 0.804 234 L CB -0.122 41.964 42.059 0.045 0.000 0.937 234 L HN 0.765 nan 8.230 nan 0.000 0.450 235 E N -0.884 119.302 120.200 -0.022 0.000 2.476 235 E HA 0.095 4.445 4.350 -0.000 0.000 0.193 235 E C 0.173 176.771 176.600 -0.003 0.000 0.966 235 E CA 0.272 56.649 56.400 -0.038 0.000 1.114 235 E CB 0.805 30.451 29.700 -0.089 0.000 1.151 235 E HN 0.024 nan 8.360 nan 0.000 0.487 236 S N 0.014 115.711 115.700 -0.006 0.000 2.578 236 S HA 0.459 4.929 4.470 -0.000 0.000 0.285 236 S C -2.895 171.706 174.600 0.001 0.000 1.126 236 S CA -1.229 56.974 58.200 0.004 0.000 0.878 236 S CB 0.986 64.184 63.200 -0.004 0.000 1.091 236 S HN 0.059 nan 8.310 nan 0.000 0.450 237 P HA 0.269 nan 4.420 nan 0.000 0.271 237 P C -0.582 176.705 177.300 -0.022 0.000 1.218 237 P CA -0.093 63.008 63.100 0.001 0.000 0.780 237 P CB 0.173 31.881 31.700 0.014 0.000 0.901 238 T N 2.832 117.364 114.554 -0.036 0.000 2.869 238 T HA 0.448 4.798 4.350 -0.000 0.000 0.295 238 T C 0.407 175.068 174.700 -0.064 0.000 0.987 238 T CA -0.008 62.066 62.100 -0.044 0.000 1.109 238 T CB -0.047 68.795 68.868 -0.044 0.000 0.932 238 T HN 0.216 nan 8.240 nan 0.000 0.518 239 I N 2.514 123.053 120.570 -0.052 0.000 2.447 239 I HA 0.636 4.806 4.170 -0.000 0.000 0.287 239 I C -0.154 175.939 176.117 -0.040 0.000 1.023 239 I CA -0.931 60.334 61.300 -0.057 0.000 1.083 239 I CB 1.636 39.610 38.000 -0.043 0.000 1.245 239 I HN 0.651 nan 8.210 nan 0.000 0.434 240 A N 7.624 130.420 122.820 -0.040 0.000 2.414 240 A HA 0.910 5.230 4.320 -0.000 0.000 0.306 240 A C -2.827 174.754 177.584 -0.005 0.000 1.054 240 A CA -1.708 50.316 52.037 -0.022 0.000 0.724 240 A CB 1.433 20.418 19.000 -0.025 0.000 1.267 240 A HN 0.347 nan 8.150 nan 0.000 0.418 241 P HA 0.342 nan 4.420 nan 0.000 0.271 241 P C -0.426 176.895 177.300 0.034 0.000 1.218 241 P CA -0.008 63.108 63.100 0.028 0.000 0.780 241 P CB 0.468 32.181 31.700 0.022 0.000 0.901 242 L N 1.278 122.541 121.223 0.067 0.000 2.448 242 L HA 0.398 4.738 4.340 -0.000 0.000 0.258 242 L C 1.896 178.788 176.870 0.036 0.000 1.104 242 L CA -0.711 54.156 54.840 0.046 0.000 0.800 242 L CB 0.283 42.378 42.059 0.060 0.000 1.241 242 L HN 0.355 nan 8.230 nan 0.000 0.472 243 A N -0.191 122.632 122.820 0.007 0.000 1.972 243 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 243 A C 0.865 178.464 177.584 0.024 0.000 1.169 243 A CA 1.055 53.095 52.037 0.006 0.000 0.635 243 A CB -0.412 18.580 19.000 -0.014 0.000 0.810 243 A HN 0.791 nan 8.150 nan 0.000 0.446 244 D N -0.221 120.199 120.400 0.033 0.000 2.339 244 D HA 0.167 4.807 4.640 -0.000 0.000 0.256 244 D C -1.573 174.819 176.300 0.153 0.000 1.214 244 D CA -2.072 51.979 54.000 0.084 0.000 0.877 244 D CB 1.196 42.035 40.800 0.064 0.000 1.111 244 D HN 0.101 nan 8.370 nan 0.000 0.478 245 P HA -0.078 nan 4.420 nan 0.000 0.225 245 P C 0.211 177.578 177.300 0.112 0.000 1.148 245 P CA 0.611 63.768 63.100 0.096 0.000 0.779 245 P CB 0.467 32.203 31.700 0.060 0.000 0.780 246 D N -1.717 118.790 120.400 0.178 0.000 2.349 246 D HA 0.031 4.671 4.640 -0.000 0.000 0.224 246 D C 0.116 176.391 176.300 -0.040 0.000 1.029 246 D CA 0.541 54.589 54.000 0.081 0.000 0.879 246 D CB -0.165 40.681 40.800 0.076 0.000 0.906 246 D HN 0.236 nan 8.370 nan 0.000 0.528 247 W N -0.101 121.198 121.300 -0.001 0.000 2.962 247 W HA 0.479 5.139 4.660 -0.000 0.000 0.341 247 W C -0.305 176.205 176.519 -0.015 0.000 1.155 247 W CA -0.994 56.350 57.345 -0.002 0.000 1.165 247 W CB 1.073 30.534 29.460 0.001 0.000 1.435 247 W HN -0.346 nan 8.180 nan 0.000 0.546 248 V N -0.686 119.370 119.914 0.237 0.000 3.141 248 V HA 0.981 5.101 4.120 -0.000 0.000 0.312 248 V C -0.822 175.332 176.094 0.100 0.000 1.157 248 V CA -1.678 60.689 62.300 0.112 0.000 1.041 248 V CB 1.125 32.961 31.823 0.022 0.000 1.071 248 V HN 0.828 nan 8.190 nan 0.000 0.441 249 A N 1.882 124.703 122.820 0.003 0.000 2.330 249 A HA 0.916 5.235 4.320 -0.000 0.000 0.327 249 A C -0.692 176.779 177.584 -0.189 0.000 1.155 249 A CA -0.704 51.288 52.037 -0.076 0.000 0.803 249 A CB 0.804 19.775 19.000 -0.048 0.000 1.208 249 A HN 0.870 nan 8.150 nan 0.000 0.477 250 I N 1.750 122.066 120.570 -0.423 0.000 2.530 250 I HA 0.491 4.661 4.170 -0.000 0.000 0.297 250 I C -0.024 175.863 176.117 -0.383 0.000 1.011 250 I CA -0.573 60.433 61.300 -0.490 0.000 1.107 250 I CB 1.994 39.477 38.000 -0.862 0.000 1.285 250 I HN 0.684 nan 8.210 nan 0.000 0.436 251 R N 4.563 124.960 120.500 -0.173 0.000 2.561 251 R HA 0.877 5.216 4.340 -0.000 0.000 0.297 251 R C -1.291 175.005 176.300 -0.006 0.000 0.969 251 R CA -0.900 55.163 56.100 -0.062 0.000 0.879 251 R CB 2.379 32.654 30.300 -0.041 0.000 1.178 251 R HN 0.714 nan 8.270 nan 0.000 0.445 252 A N 3.241 126.095 122.820 0.056 0.000 2.566 252 A HA 0.421 4.741 4.320 -0.000 0.000 0.297 252 A C -1.106 176.523 177.584 0.074 0.000 1.059 252 A CA -0.742 51.337 52.037 0.069 0.000 0.691 252 A CB 1.319 20.392 19.000 0.121 0.000 1.282 252 A HN 0.612 nan 8.150 nan 0.000 0.401 253 L N 2.071 123.319 121.223 0.041 0.000 2.367 253 L HA 0.528 4.868 4.340 -0.000 0.000 0.275 253 L C 0.071 177.015 176.870 0.122 0.000 1.129 253 L CA -0.385 54.481 54.840 0.044 0.000 0.839 253 L CB 1.294 43.300 42.059 -0.089 0.000 1.133 253 L HN 0.730 nan 8.230 nan 0.000 0.453 254 V N 2.052 122.082 119.914 0.192 0.000 2.789 254 V HA 0.601 4.721 4.120 -0.000 0.000 0.311 254 V C -2.671 173.560 176.094 0.228 0.000 1.073 254 V CA -2.650 59.769 62.300 0.198 0.000 0.921 254 V CB 1.915 33.805 31.823 0.112 0.000 1.009 254 V HN 0.478 nan 8.190 nan 0.000 0.426 255 P HA 0.202 nan 4.420 nan 0.000 0.262 255 P C 0.539 177.782 177.300 -0.096 0.000 1.182 255 P CA 0.259 63.288 63.100 -0.119 0.000 0.761 255 P CB 0.485 32.129 31.700 -0.093 0.000 0.795 256 R N 3.638 124.039 120.500 -0.165 0.000 2.105 256 R HA -0.160 4.179 4.340 -0.000 0.000 0.239 256 R C 1.693 177.952 176.300 -0.068 0.000 1.135 256 R CA 1.542 57.588 56.100 -0.091 0.000 0.967 256 R CB -0.040 30.194 30.300 -0.110 0.000 0.861 256 R HN 0.378 nan 8.270 nan 0.000 0.442 257 R N -0.677 119.771 120.500 -0.086 0.000 2.280 257 R HA -0.071 4.269 4.340 -0.000 0.000 0.207 257 R C 0.664 176.941 176.300 -0.038 0.000 1.043 257 R CA 0.969 57.035 56.100 -0.057 0.000 1.006 257 R CB 0.109 30.371 30.300 -0.063 0.000 0.885 257 R HN 0.163 nan 8.270 nan 0.000 0.467 258 D N -0.831 119.549 120.400 -0.032 0.000 2.431 258 D HA 0.006 4.646 4.640 -0.000 0.000 0.213 258 D C 1.267 177.561 176.300 -0.011 0.000 1.130 258 D CA -0.028 53.962 54.000 -0.016 0.000 0.834 258 D CB 0.590 41.386 40.800 -0.005 0.000 0.985 258 D HN -0.132 nan 8.370 nan 0.000 0.504 259 V N 0.360 120.266 119.914 -0.013 0.000 2.407 259 V HA -0.230 3.890 4.120 -0.000 0.000 0.248 259 V C 1.431 177.516 176.094 -0.015 0.000 1.055 259 V CA 2.075 64.371 62.300 -0.007 0.000 1.049 259 V CB -0.363 31.458 31.823 -0.003 0.000 0.662 259 V HN 0.228 nan 8.190 nan 0.000 0.455 260 N N 0.280 118.971 118.700 -0.016 0.000 2.188 260 N HA -0.064 4.675 4.740 -0.000 0.000 0.184 260 N C 1.841 177.338 175.510 -0.022 0.000 1.018 260 N CA 1.293 54.333 53.050 -0.018 0.000 0.858 260 N CB -0.555 37.923 38.487 -0.014 0.000 0.989 260 N HN 0.538 nan 8.380 nan 0.000 0.426 261 G N 1.117 109.906 108.800 -0.019 0.000 2.408 261 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.217 261 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.217 261 G C 1.343 176.225 174.900 -0.029 0.000 1.150 261 G CA 0.345 45.433 45.100 -0.020 0.000 0.776 261 G HN 0.103 nan 8.290 nan 0.000 0.542 262 I N 0.905 121.456 120.570 -0.031 0.000 2.252 262 I HA -0.090 4.080 4.170 -0.000 0.000 0.245 262 I C 2.861 178.926 176.117 -0.087 0.000 1.102 262 I CA 1.057 62.328 61.300 -0.049 0.000 1.385 262 I CB -0.839 37.141 38.000 -0.033 0.000 1.064 262 I HN 0.240 nan 8.210 nan 0.000 0.414 263 M N 0.049 119.604 119.600 -0.075 0.000 2.108 263 M HA -0.235 4.245 4.480 -0.000 0.000 0.261 263 M C 1.781 178.034 176.300 -0.078 0.000 1.066 263 M CA 1.694 56.940 55.300 -0.091 0.000 1.107 263 M CB -0.578 31.990 32.600 -0.054 0.000 1.356 263 M HN 0.148 nan 8.290 nan 0.000 0.406 264 D N 0.439 120.808 120.400 -0.052 0.000 2.117 264 D HA -0.148 4.492 4.640 -0.000 0.000 0.197 264 D C 1.861 178.132 176.300 -0.047 0.000 0.987 264 D CA 1.270 55.246 54.000 -0.039 0.000 0.829 264 D CB -0.307 40.477 40.800 -0.027 0.000 0.961 264 D HN 0.453 nan 8.370 nan 0.000 0.460 265 E N 0.044 120.211 120.200 -0.055 0.000 2.110 265 E HA -0.104 4.246 4.350 -0.000 0.000 0.193 265 E C 2.349 178.903 176.600 -0.076 0.000 0.988 265 E CA 0.432 56.800 56.400 -0.054 0.000 0.804 265 E CB -0.023 29.647 29.700 -0.049 0.000 0.745 265 E HN 0.286 nan 8.360 nan 0.000 0.458 266 L N 0.350 121.495 121.223 -0.129 0.000 2.072 266 L HA -0.103 4.237 4.340 -0.000 0.000 0.205 266 L C 2.595 179.403 176.870 -0.102 0.000 1.079 266 L CA 0.811 55.539 54.840 -0.186 0.000 0.752 266 L CB -0.417 41.393 42.059 -0.415 0.000 0.906 266 L HN 0.118 nan 8.230 nan 0.000 0.436 267 A N 0.205 122.980 122.820 -0.076 0.000 1.933 267 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 267 A C 2.470 180.047 177.584 -0.012 0.000 1.175 267 A CA 1.688 53.709 52.037 -0.026 0.000 0.628 267 A CB -0.626 18.363 19.000 -0.019 0.000 0.814 267 A HN 0.402 nan 8.150 nan 0.000 0.444 268 A N 0.225 123.031 122.820 -0.023 0.000 2.067 268 A HA 0.043 4.363 4.320 -0.000 0.000 0.219 268 A C 1.852 179.428 177.584 -0.013 0.000 1.158 268 A CA 1.269 53.297 52.037 -0.015 0.000 0.661 268 A CB -0.701 18.288 19.000 -0.017 0.000 0.801 268 A HN 1.011 nan 8.150 nan 0.000 0.452 269 I N -5.568 114.991 120.570 -0.019 0.000 3.928 269 I HA 0.529 4.699 4.170 -0.000 0.000 0.335 269 I C 1.033 177.140 176.117 -0.016 0.000 1.325 269 I CA 0.539 61.828 61.300 -0.018 0.000 1.107 269 I CB 0.145 38.133 38.000 -0.020 0.000 1.014 269 I HN 0.266 nan 8.210 nan 0.000 0.400 270 G N 1.402 110.205 108.800 0.005 0.000 2.163 270 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.213 270 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.213 270 G C 0.409 175.367 174.900 0.097 0.000 0.991 270 G CA -0.182 44.937 45.100 0.031 0.000 0.653 270 G HN 0.853 nan 8.290 nan 0.000 0.518 271 A N 0.058 122.936 122.820 0.097 0.000 2.445 271 A HA 0.619 4.939 4.320 -0.000 0.000 0.242 271 A C 0.483 178.200 177.584 0.223 0.000 1.075 271 A CA 0.552 52.711 52.037 0.202 0.000 0.777 271 A CB 0.511 19.564 19.000 0.089 0.000 1.013 271 A HN 0.236 nan 8.150 nan 0.000 0.493 272 K N 0.239 120.831 120.400 0.321 0.000 2.395 272 K HA 0.667 4.987 4.320 -0.000 0.000 0.247 272 K C 0.053 176.743 176.600 0.150 0.000 0.973 272 K CA -0.065 56.343 56.287 0.201 0.000 0.828 272 K CB 1.658 34.262 32.500 0.174 0.000 1.272 272 K HN 1.812 nan 8.250 nan 0.000 0.439 273 A N 1.522 124.389 122.820 0.077 0.000 2.610 273 A HA -0.190 4.130 4.320 -0.000 0.000 0.299 273 A C -0.096 177.549 177.584 0.102 0.000 1.487 273 A CA 0.486 52.559 52.037 0.059 0.000 0.743 273 A CB -2.280 16.733 19.000 0.021 0.000 1.070 273 A HN 0.536 nan 8.150 nan 0.000 0.439 274 I N 0.314 120.941 120.570 0.095 0.000 2.337 274 I HA 0.502 4.672 4.170 -0.000 0.000 0.291 274 I C 0.357 176.516 176.117 0.071 0.000 1.046 274 I CA -0.336 61.027 61.300 0.105 0.000 1.324 274 I CB 0.637 38.648 38.000 0.019 0.000 1.409 274 I HN 0.565 nan 8.210 nan 0.000 0.494 275 L N 4.753 126.030 121.223 0.091 0.000 2.376 275 L HA 1.068 5.407 4.340 -0.000 0.000 0.258 275 L C -0.850 176.056 176.870 0.059 0.000 1.013 275 L CA -0.667 54.206 54.840 0.056 0.000 0.822 275 L CB 2.068 44.153 42.059 0.043 0.000 1.388 275 L HN 0.498 nan 8.230 nan 0.000 0.413 276 A N 0.895 123.737 122.820 0.038 0.000 2.386 276 A HA 0.940 5.260 4.320 -0.000 0.000 0.311 276 A C -0.707 176.890 177.584 0.021 0.000 1.068 276 A CA -0.490 51.568 52.037 0.035 0.000 0.743 276 A CB 1.721 20.738 19.000 0.028 0.000 1.258 276 A HN 0.756 nan 8.150 nan 0.000 0.429 277 S N 0.846 116.558 115.700 0.019 0.000 2.568 277 S HA 0.517 4.987 4.470 -0.000 0.000 0.293 277 S C -1.137 173.464 174.600 0.003 0.000 1.089 277 S CA -0.766 57.438 58.200 0.006 0.000 0.945 277 S CB 1.382 64.582 63.200 -0.000 0.000 1.077 277 S HN 0.738 nan 8.310 nan 0.000 0.485 278 D N 1.826 122.221 120.400 -0.007 0.000 2.362 278 D HA 0.401 5.041 4.640 -0.000 0.000 0.242 278 D C 0.228 176.513 176.300 -0.026 0.000 1.132 278 D CA -0.019 53.975 54.000 -0.011 0.000 0.907 278 D CB 0.597 41.387 40.800 -0.017 0.000 1.195 278 D HN 0.533 nan 8.370 nan 0.000 0.429 279 I N -2.288 118.267 120.570 -0.025 0.000 2.846 279 I HA 0.451 4.621 4.170 -0.000 0.000 0.307 279 I C 0.951 177.013 176.117 -0.091 0.000 1.053 279 I CA -0.956 60.305 61.300 -0.065 0.000 1.050 279 I CB 2.295 40.270 38.000 -0.041 0.000 1.239 279 I HN -0.029 nan 8.210 nan 0.000 0.439 280 R N 1.980 122.344 120.500 -0.227 0.000 2.075 280 R HA 0.272 4.612 4.340 -0.000 0.000 0.220 280 R C -0.501 175.739 176.300 -0.101 0.000 1.118 280 R CA 1.184 57.125 56.100 -0.265 0.000 0.986 280 R CB -0.165 29.765 30.300 -0.618 0.000 0.884 280 R HN 0.761 nan 8.270 nan 0.000 0.439 281 F N -3.533 116.452 119.950 0.059 0.000 2.741 281 F HA 0.483 5.010 4.527 -0.000 0.000 0.311 281 F C -1.037 174.829 175.800 0.109 0.000 1.149 281 F CA -1.970 56.085 58.000 0.092 0.000 0.930 281 F CB 0.923 39.973 39.000 0.083 0.000 1.312 281 F HN -0.169 nan 8.300 nan 0.000 0.450 282 C N 1.771 121.341 119.300 0.450 0.000 2.891 282 C HA 0.751 5.211 4.460 -0.000 0.000 0.342 282 C C -1.201 174.048 174.990 0.432 0.000 1.126 282 C CA -0.477 58.765 59.018 0.374 0.000 1.322 282 C CB 1.773 29.685 27.740 0.286 0.000 1.763 282 C HN 1.093 nan 8.230 nan 0.000 0.491 283 R N 4.218 124.888 120.500 0.283 0.000 2.265 283 R HA 0.509 4.849 4.340 -0.000 0.000 0.328 283 R C -0.369 176.018 176.300 0.144 0.000 0.969 283 R CA -0.509 55.695 56.100 0.173 0.000 0.832 283 R CB 0.774 31.137 30.300 0.104 0.000 1.139 283 R HN 0.760 nan 8.270 nan 0.000 0.457 284 F N 0.000 119.888 119.950 -0.103 0.000 2.286 284 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 284 F CA 0.000 57.941 58.000 -0.098 0.000 1.383 284 F CB 0.000 38.816 39.000 -0.307 0.000 1.145 284 F HN 0.000 nan 8.300 nan 0.000 0.574