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 1rrs_1_A DATA FIRST_RESID 9 DATA SEQUENCE PAREFQRDLL DWFARERRDL PWRKDRDPYK VWVSEVMLQQ TRVETVIPYF DATA SEQUENCE EQFIDRFPTL EALADADEDE VLKAWEGLGY YSRVRNLHAA VKEVKTRYGG DATA SEQUENCE KVPDDPDEFS RLKGVGPYTV GAVLSLAYGV PEPAVNGNVM RVLSRLFLVT DATA SEQUENCE DDIAKPSTRK RFEQIVREIM AYENPGAFNE ALIELGALVC TPRRPSCLLC DATA SEQUENCE PVQAYCQAFA EGVAEELPVK MKXXXVKQVP LAVAVLADDE GRVLIRKRDS DATA SEQUENCE TGLLANLWEF PSCETDGADG KEKLEQMVGX XXXLQVELTE PIVSFEHAFS DATA SEQUENCE HLVWQLTVFP GRLVHGGPVE EPYRLAPEDE LKAYAFPVSH QRVWREYKEW DATA SEQUENCE AS 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 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.460 177.300 0.267 0.000 1.155 9 P CA 0.000 63.249 63.100 0.249 0.000 0.800 9 P CB 0.000 31.922 31.700 0.370 0.000 0.726 10 A N 1.352 124.278 122.820 0.176 0.000 2.200 10 A HA -0.292 3.524 4.320 -0.841 0.000 0.210 10 A C 2.209 179.921 177.584 0.212 0.000 1.266 10 A CA 1.971 54.106 52.037 0.164 0.000 0.839 10 A CB -0.434 nan 19.000 nan 0.000 0.813 10 A HN 0.209 nan 8.150 nan 0.000 0.520 11 R N -0.740 119.854 120.500 0.156 0.000 2.190 11 R HA -0.282 3.554 4.340 -0.841 0.000 0.255 11 R C 2.373 178.781 176.300 0.180 0.000 1.143 11 R CA 2.628 58.816 56.100 0.145 0.000 0.965 11 R CB -1.575 28.792 30.300 0.112 0.000 0.889 11 R HN 0.851 nan 8.270 nan 0.000 0.448 12 E N 0.340 120.681 120.200 0.235 0.000 2.051 12 E HA -0.184 3.661 4.350 -0.841 0.000 0.192 12 E C 1.776 178.573 176.600 0.329 0.000 0.991 12 E CA 1.469 58.052 56.400 0.305 0.000 0.799 12 E CB -0.826 29.106 29.700 0.387 0.000 0.748 12 E HN 0.443 nan 8.360 nan 0.000 0.449 13 F N 2.016 121.986 119.950 0.032 0.000 2.060 13 F HA -0.078 3.950 4.527 -0.831 0.000 0.295 13 F C 2.401 178.104 175.800 -0.162 0.000 1.120 13 F CA 1.960 59.638 58.000 -0.538 0.000 1.205 13 F CB -0.242 38.327 39.000 -0.718 0.000 0.986 13 F HN 0.266 nan 8.300 nan 0.000 0.470 14 Q N 0.237 120.208 119.800 0.286 0.000 2.362 14 Q HA 0.175 4.011 4.340 -0.841 0.000 0.210 14 Q C 1.059 177.134 176.000 0.126 0.000 0.924 14 Q CA 0.545 56.523 55.803 0.291 0.000 0.982 14 Q CB -0.595 28.345 28.738 0.336 0.000 1.028 14 Q HN 0.565 nan 8.270 nan 0.000 0.482 15 R N 0.436 120.947 120.500 0.019 0.000 2.562 15 R HA 0.022 3.858 4.340 -0.841 0.000 0.191 15 R C 1.345 177.653 176.300 0.013 0.000 0.835 15 R CA 0.727 56.856 56.100 0.048 0.000 1.036 15 R CB -0.758 29.591 30.300 0.081 0.000 1.437 15 R HN 0.315 nan 8.270 nan 0.000 0.654 16 D N 0.915 121.284 120.400 -0.052 0.000 2.277 16 D HA 0.007 4.143 4.640 -0.841 0.000 0.208 16 D C 1.665 177.914 176.300 -0.084 0.000 0.962 16 D CA 0.558 54.534 54.000 -0.039 0.000 0.865 16 D CB 0.454 41.244 40.800 -0.018 0.000 0.939 16 D HN 0.296 nan 8.370 nan 0.000 0.510 17 L N 0.510 121.589 121.223 -0.241 0.000 2.034 17 L HA -0.032 3.804 4.340 -0.841 0.000 0.203 17 L C 2.345 179.259 176.870 0.073 0.000 1.074 17 L CA 0.659 55.363 54.840 -0.227 0.000 0.748 17 L CB -0.241 41.495 42.059 -0.538 0.000 0.905 17 L HN -0.019 nan 8.230 nan 0.000 0.439 18 L N -0.191 121.066 121.223 0.058 0.000 2.187 18 L HA -0.263 3.573 4.340 -0.841 0.000 0.213 18 L C 1.971 178.955 176.870 0.190 0.000 1.100 18 L CA 1.222 56.158 54.840 0.161 0.000 0.765 18 L CB -0.526 41.622 42.059 0.148 0.000 0.904 18 L HN 0.353 nan 8.230 nan 0.000 0.437 19 D N -0.831 119.655 120.400 0.143 0.000 2.085 19 D HA -0.217 3.919 4.640 -0.841 0.000 0.199 19 D C 1.714 178.094 176.300 0.135 0.000 0.981 19 D CA 0.949 55.017 54.000 0.113 0.000 0.834 19 D CB -0.175 40.680 40.800 0.090 0.000 0.992 19 D HN 0.307 nan 8.370 nan 0.000 0.457 20 W N 0.483 121.784 121.300 0.000 0.000 2.305 20 W HA -0.312 3.981 4.660 -0.612 0.000 0.308 20 W C 1.881 178.432 176.519 0.053 0.000 1.226 20 W CA 1.456 58.802 57.345 0.001 0.000 1.253 20 W CB -0.693 28.748 29.460 -0.031 0.000 1.146 20 W HN 0.026 nan 8.180 nan 0.000 0.507 21 F N 1.474 121.381 119.950 -0.073 0.000 2.095 21 F HA -0.164 4.188 4.527 -0.291 0.000 0.298 21 F C 2.411 178.011 175.800 -0.334 0.000 1.104 21 F CA 2.623 60.418 58.000 -0.341 0.000 1.232 21 F CB -1.263 37.725 39.000 -0.020 0.000 0.987 21 F HN -0.022 nan 8.300 nan 0.000 0.475 22 A N 1.053 123.769 122.820 -0.172 0.000 1.917 22 A HA -0.262 3.554 4.320 -0.841 0.000 0.219 22 A C 2.253 179.646 177.584 -0.318 0.000 1.182 22 A CA 2.286 54.175 52.037 -0.248 0.000 0.633 22 A CB -0.828 18.120 19.000 -0.087 0.000 0.819 22 A HN 0.622 nan 8.150 nan 0.000 0.448 23 R N -1.864 118.454 120.500 -0.304 0.000 2.290 23 R HA 0.249 4.085 4.340 -0.841 0.000 0.197 23 R C 1.145 177.205 176.300 -0.401 0.000 0.913 23 R CA 1.077 57.003 56.100 -0.290 0.000 1.040 23 R CB 0.024 30.210 30.300 -0.190 0.000 0.992 23 R HN 0.311 nan 8.270 nan 0.000 0.500 24 E N 1.589 121.406 120.200 -0.639 0.000 2.511 24 E HA 0.071 3.917 4.350 -0.841 0.000 0.209 24 E C -0.302 175.903 176.600 -0.658 0.000 0.986 24 E CA -0.259 55.705 56.400 -0.727 0.000 0.974 24 E CB 0.457 29.399 29.700 -1.262 0.000 1.030 24 E HN 0.308 nan 8.360 nan 0.000 0.490 25 R N 1.249 121.305 120.500 -0.740 0.000 2.522 25 R HA 0.131 3.966 4.340 -0.841 0.000 0.284 25 R C -0.519 175.538 176.300 -0.406 0.000 1.032 25 R CA -0.073 55.631 56.100 -0.660 0.000 1.049 25 R CB 0.363 29.955 30.300 -1.179 0.000 0.956 25 R HN -0.129 nan 8.270 nan 0.000 0.422 26 R N 2.169 122.511 120.500 -0.264 0.000 2.543 26 R HA 0.052 3.888 4.340 -0.841 0.000 0.277 26 R C -0.434 175.714 176.300 -0.254 0.000 1.074 26 R CA -0.263 55.707 56.100 -0.216 0.000 1.076 26 R CB 0.599 30.809 30.300 -0.149 0.000 0.993 26 R HN 0.623 nan 8.270 nan 0.000 0.459 27 D N 3.991 124.244 120.400 -0.245 0.000 2.508 27 D HA 0.071 4.206 4.640 -0.841 0.000 0.224 27 D C -0.014 176.083 176.300 -0.339 0.000 1.171 27 D CA 0.269 54.112 54.000 -0.262 0.000 1.006 27 D CB 0.306 40.983 40.800 -0.205 0.000 1.073 27 D HN 0.211 nan 8.370 nan 0.000 0.513 28 L N 1.781 122.709 121.223 -0.491 0.000 2.399 28 L HA 0.189 4.025 4.340 -0.841 0.000 0.266 28 L C -1.046 175.282 176.870 -0.903 0.000 1.114 28 L CA -1.835 52.497 54.840 -0.847 0.000 0.804 28 L CB 0.727 42.009 42.059 -1.295 0.000 1.146 28 L HN -0.039 nan 8.230 nan 0.000 0.451 29 P HA -0.198 nan 4.420 nan 0.000 0.216 29 P C 0.915 177.978 177.300 -0.396 0.000 1.157 29 P CA 1.616 64.426 63.100 -0.483 0.000 0.880 29 P CB -0.032 31.534 31.700 -0.224 0.000 0.791 30 W N -1.093 119.924 121.300 -0.472 0.000 2.961 30 W HA 0.163 4.324 4.660 -0.832 0.000 0.240 30 W C 1.329 177.768 176.519 -0.133 0.000 1.305 30 W CA -0.047 57.072 57.345 -0.377 0.000 1.465 30 W CB -1.184 27.907 29.460 -0.616 0.000 1.135 30 W HN -0.168 nan 8.180 nan 0.000 0.688 31 R N 0.862 121.191 120.500 -0.284 0.000 2.359 31 R HA 0.136 3.972 4.340 -0.841 0.000 0.231 31 R C 1.608 177.853 176.300 -0.091 0.000 0.913 31 R CA -0.031 55.990 56.100 -0.131 0.000 1.075 31 R CB -0.008 30.167 30.300 -0.209 0.000 1.087 31 R HN 0.225 nan 8.270 nan 0.000 0.515 32 K N 0.815 121.174 120.400 -0.068 0.000 2.211 32 K HA -0.114 3.702 4.320 -0.841 0.000 0.203 32 K C 0.154 176.759 176.600 0.009 0.000 1.050 32 K CA 1.405 57.674 56.287 -0.029 0.000 0.945 32 K CB 0.046 32.550 32.500 0.006 0.000 0.732 32 K HN 0.288 nan 8.250 nan 0.000 0.451 33 D N -2.521 117.904 120.400 0.041 0.000 2.768 33 D HA 0.161 4.297 4.640 -0.841 0.000 0.327 33 D C -0.356 175.981 176.300 0.061 0.000 1.302 33 D CA -0.866 53.164 54.000 0.049 0.000 0.897 33 D CB 0.607 41.446 40.800 0.066 0.000 1.420 33 D HN -0.328 nan 8.370 nan 0.000 0.494 34 R N 0.013 120.539 120.500 0.043 0.000 2.696 34 R HA 0.244 4.079 4.340 -0.841 0.000 0.355 34 R C -0.667 175.628 176.300 -0.008 0.000 1.138 34 R CA -0.490 55.622 56.100 0.019 0.000 1.059 34 R CB -0.658 29.639 30.300 -0.005 0.000 1.380 34 R HN 0.514 nan 8.270 nan 0.000 0.578 35 D N 1.438 121.868 120.400 0.051 0.000 2.382 35 D HA 0.074 4.210 4.640 -0.841 0.000 0.259 35 D C -1.474 174.867 176.300 0.067 0.000 1.224 35 D CA -1.938 52.103 54.000 0.068 0.000 0.894 35 D CB 1.492 42.383 40.800 0.151 0.000 1.127 35 D HN -0.084 nan 8.370 nan 0.000 0.487 36 P HA -0.227 nan 4.420 nan 0.000 0.216 36 P C 0.959 178.404 177.300 0.241 0.000 1.154 36 P CA 1.145 64.215 63.100 -0.049 0.000 0.865 36 P CB -0.124 31.449 31.700 -0.213 0.000 0.789 37 Y N 1.446 121.868 120.300 0.203 0.000 2.114 37 Y HA -0.211 3.836 4.550 -0.837 0.000 0.284 37 Y C 1.954 178.037 175.900 0.305 0.000 1.143 37 Y CA 1.690 59.966 58.100 0.293 0.000 1.135 37 Y CB -0.792 37.801 38.460 0.221 0.000 0.980 37 Y HN -0.226 nan 8.280 nan 0.000 0.499 38 K N -0.160 120.293 120.400 0.088 0.000 2.063 38 K HA -0.130 3.686 4.320 -0.841 0.000 0.208 38 K C 2.263 179.008 176.600 0.242 0.000 1.048 38 K CA 1.564 57.933 56.287 0.138 0.000 0.928 38 K CB -1.149 31.548 32.500 0.328 0.000 0.713 38 K HN 0.336 nan 8.250 nan 0.000 0.442 39 V N 0.556 120.590 119.914 0.199 0.000 2.261 39 V HA -0.229 3.386 4.120 -0.841 0.000 0.246 39 V C 2.161 178.376 176.094 0.202 0.000 1.047 39 V CA 1.760 64.156 62.300 0.160 0.000 1.015 39 V CB -0.609 31.266 31.823 0.087 0.000 0.642 39 V HN 0.381 nan 8.190 nan 0.000 0.446 40 W N 0.886 122.206 121.300 0.033 0.000 2.302 40 W HA -0.234 3.919 4.660 -0.845 0.000 0.320 40 W C 2.402 178.947 176.519 0.044 0.000 1.241 40 W CA 2.288 59.686 57.345 0.089 0.000 1.264 40 W CB -1.125 28.443 29.460 0.180 0.000 1.154 40 W HN 0.133 nan 8.180 nan 0.000 0.483 41 V N 1.518 121.492 119.914 0.099 0.000 2.282 41 V HA -0.372 3.244 4.120 -0.841 0.000 0.249 41 V C 2.745 178.852 176.094 0.020 0.000 1.057 41 V CA 2.959 65.209 62.300 -0.083 0.000 1.032 41 V CB -1.643 30.044 31.823 -0.226 0.000 0.645 41 V HN 0.389 nan 8.190 nan 0.000 0.447 42 S N -0.514 115.228 115.700 0.069 0.000 2.383 42 S HA -0.189 3.776 4.470 -0.841 0.000 0.227 42 S C 1.838 176.229 174.600 -0.348 0.000 1.026 42 S CA 1.192 59.193 58.200 -0.331 0.000 0.981 42 S CB -0.415 62.247 63.200 -0.896 0.000 0.818 42 S HN 0.594 nan 8.310 nan 0.000 0.472 43 E N 1.133 121.271 120.200 -0.104 0.000 2.153 43 E HA -0.032 3.813 4.350 -0.841 0.000 0.194 43 E C 2.269 178.936 176.600 0.112 0.000 0.988 43 E CA 0.977 57.400 56.400 0.039 0.000 0.811 43 E CB -0.532 29.265 29.700 0.163 0.000 0.746 43 E HN 0.516 nan 8.360 nan 0.000 0.466 44 V N 0.962 120.959 119.914 0.138 0.000 2.488 44 V HA -0.160 3.455 4.120 -0.841 0.000 0.246 44 V C 2.362 178.547 176.094 0.152 0.000 1.046 44 V CA 1.197 63.599 62.300 0.170 0.000 1.053 44 V CB -0.382 31.535 31.823 0.157 0.000 0.679 44 V HN 0.230 nan 8.190 nan 0.000 0.458 45 M N -0.629 118.995 119.600 0.040 0.000 2.229 45 M HA -0.101 3.875 4.480 -0.841 0.000 0.264 45 M C 1.994 178.173 176.300 -0.201 0.000 1.063 45 M CA 1.742 56.950 55.300 -0.154 0.000 1.114 45 M CB -0.319 32.072 32.600 -0.348 0.000 1.387 45 M HN 0.275 nan 8.290 nan 0.000 0.420 46 L N -0.322 120.774 121.223 -0.211 0.000 2.478 46 L HA -0.068 3.768 4.340 -0.841 0.000 0.223 46 L C 0.681 177.481 176.870 -0.117 0.000 1.140 46 L CA 0.152 54.872 54.840 -0.200 0.000 0.842 46 L CB -0.396 41.510 42.059 -0.255 0.000 0.953 46 L HN 0.291 nan 8.230 nan 0.000 0.452 47 Q N 0.768 120.538 119.800 -0.051 0.000 2.244 47 Q HA -0.011 3.825 4.340 -0.841 0.000 0.278 47 Q C 0.052 176.043 176.000 -0.014 0.000 1.093 47 Q CA 0.044 55.834 55.803 -0.022 0.000 0.916 47 Q CB 0.362 29.134 28.738 0.057 0.000 1.159 47 Q HN 0.062 nan 8.270 nan 0.000 0.384 48 Q N -0.055 119.720 119.800 -0.043 0.000 2.461 48 Q HA -0.187 3.648 4.340 -0.841 0.000 0.273 48 Q C -1.188 174.734 176.000 -0.131 0.000 1.163 48 Q CA 1.496 57.264 55.803 -0.058 0.000 0.929 48 Q CB -1.508 27.241 28.738 0.019 0.000 1.334 48 Q HN 0.667 nan 8.270 nan 0.000 0.499 49 T N -1.565 112.913 114.554 -0.127 0.000 2.993 49 T HA 0.537 4.383 4.350 -0.841 0.000 0.312 49 T C -0.364 174.270 174.700 -0.110 0.000 1.115 49 T CA -0.916 61.092 62.100 -0.153 0.000 1.027 49 T CB 1.568 70.310 68.868 -0.210 0.000 1.116 49 T HN 0.021 nan 8.240 nan 0.000 0.464 50 R N 1.385 121.836 120.500 -0.081 0.000 2.641 50 R HA 0.332 4.167 4.340 -0.841 0.000 0.269 50 R C 1.691 177.992 176.300 0.002 0.000 1.074 50 R CA -0.589 55.490 56.100 -0.034 0.000 1.133 50 R CB 0.351 30.639 30.300 -0.020 0.000 1.029 50 R HN 0.629 nan 8.270 nan 0.000 0.488 51 V N 1.725 121.673 119.914 0.057 0.000 2.282 51 V HA -0.277 3.338 4.120 -0.841 0.000 0.249 51 V C 3.084 179.268 176.094 0.151 0.000 1.057 51 V CA 2.684 65.081 62.300 0.162 0.000 1.032 51 V CB -1.118 30.831 31.823 0.210 0.000 0.645 51 V HN 1.076 nan 8.190 nan 0.000 0.447 52 E N -0.426 119.825 120.200 0.085 0.000 2.097 52 E HA -0.329 3.517 4.350 -0.841 0.000 0.196 52 E C 2.121 178.771 176.600 0.085 0.000 1.000 52 E CA 2.304 58.746 56.400 0.069 0.000 0.804 52 E CB -1.331 28.392 29.700 0.039 0.000 0.740 52 E HN 0.715 nan 8.360 nan 0.000 0.454 53 T N 0.050 114.643 114.554 0.066 0.000 2.777 53 T HA -0.073 3.773 4.350 -0.841 0.000 0.266 53 T C 2.196 176.986 174.700 0.149 0.000 1.040 53 T CA 1.341 63.489 62.100 0.081 0.000 1.141 53 T CB -0.202 68.665 68.868 -0.002 0.000 0.868 53 T HN 0.277 nan 8.240 nan 0.000 0.444 54 V N 1.354 121.322 119.914 0.091 0.000 2.358 54 V HA -0.106 3.509 4.120 -0.841 0.000 0.246 54 V C 2.375 178.646 176.094 0.296 0.000 1.047 54 V CA 1.142 63.507 62.300 0.108 0.000 1.035 54 V CB -0.669 31.126 31.823 -0.047 0.000 0.658 54 V HN 0.462 nan 8.190 nan 0.000 0.452 55 I N 0.200 120.967 120.570 0.329 0.000 2.103 55 I HA -0.300 3.365 4.170 -0.841 0.000 0.241 55 I C -0.042 176.243 176.117 0.281 0.000 1.036 55 I CA 2.364 63.861 61.300 0.327 0.000 1.300 55 I CB -1.574 36.514 38.000 0.147 0.000 1.010 55 I HN 0.370 nan 8.210 nan 0.000 0.406 56 P HA -0.179 nan 4.420 nan 0.000 0.215 56 P C 1.476 178.810 177.300 0.057 0.000 1.157 56 P CA 1.596 64.736 63.100 0.066 0.000 0.868 56 P CB -0.131 31.547 31.700 -0.037 0.000 0.788 57 Y N -2.247 118.099 120.300 0.076 0.000 2.207 57 Y HA -0.178 3.866 4.550 -0.843 0.000 0.287 57 Y C 2.340 178.312 175.900 0.122 0.000 1.156 57 Y CA 1.235 59.358 58.100 0.038 0.000 1.182 57 Y CB -1.064 37.321 38.460 -0.126 0.000 0.979 57 Y HN -0.103 nan 8.280 nan 0.000 0.521 58 F N 0.921 120.994 119.950 0.204 0.000 2.113 58 F HA -0.171 3.861 4.527 -0.824 0.000 0.297 58 F C 2.101 178.038 175.800 0.228 0.000 1.103 58 F CA 1.699 59.827 58.000 0.214 0.000 1.248 58 F CB -0.321 38.875 39.000 0.326 0.000 0.999 58 F HN 0.028 nan 8.300 nan 0.000 0.475 59 E N -0.277 120.111 120.200 0.313 0.000 2.058 59 E HA -0.325 3.521 4.350 -0.841 0.000 0.194 59 E C 2.211 178.834 176.600 0.039 0.000 0.997 59 E CA 1.567 58.064 56.400 0.162 0.000 0.801 59 E CB -0.460 29.322 29.700 0.138 0.000 0.746 59 E HN 0.559 nan 8.360 nan 0.000 0.450 60 Q N 0.172 119.998 119.800 0.043 0.000 2.050 60 Q HA -0.201 3.634 4.340 -0.841 0.000 0.202 60 Q C 2.064 178.056 176.000 -0.013 0.000 0.980 60 Q CA 1.323 57.120 55.803 -0.009 0.000 0.840 60 Q CB -0.164 28.557 28.738 -0.027 0.000 0.898 60 Q HN 0.263 nan 8.270 nan 0.000 0.424 61 F N 0.640 120.547 119.950 -0.072 0.000 2.134 61 F HA -0.238 3.785 4.527 -0.840 0.000 0.299 61 F C 1.873 177.626 175.800 -0.078 0.000 1.097 61 F CA 1.037 59.028 58.000 -0.015 0.000 1.264 61 F CB 0.053 39.099 39.000 0.077 0.000 1.001 61 F HN 0.128 nan 8.300 nan 0.000 0.479 62 I N 0.020 120.593 120.570 0.004 0.000 2.353 62 I HA -0.207 3.459 4.170 -0.841 0.000 0.248 62 I C 1.893 177.976 176.117 -0.057 0.000 1.119 62 I CA 1.100 62.374 61.300 -0.043 0.000 1.417 62 I CB -1.406 36.465 38.000 -0.216 0.000 1.078 62 I HN 0.118 nan 8.210 nan 0.000 0.421 63 D N 0.587 120.931 120.400 -0.094 0.000 2.123 63 D HA -0.167 3.969 4.640 -0.841 0.000 0.196 63 D C 2.356 178.538 176.300 -0.196 0.000 0.992 63 D CA 1.039 54.978 54.000 -0.102 0.000 0.833 63 D CB -0.202 40.544 40.800 -0.090 0.000 0.954 63 D HN 0.071 nan 8.370 nan 0.000 0.455 64 R N -0.458 119.817 120.500 -0.375 0.000 2.119 64 R HA -0.010 3.825 4.340 -0.841 0.000 0.222 64 R C 0.228 176.033 176.300 -0.825 0.000 1.088 64 R CA 0.548 56.231 56.100 -0.695 0.000 0.984 64 R CB -0.488 29.186 30.300 -1.044 0.000 0.884 64 R HN 0.123 nan 8.270 nan 0.000 0.447 65 F N -0.246 119.581 119.950 -0.205 0.000 2.660 65 F HA 0.472 4.493 4.527 -0.843 0.000 0.352 65 F C -1.969 173.868 175.800 0.062 0.000 1.257 65 F CA -3.066 54.847 58.000 -0.145 0.000 1.200 65 F CB 1.778 40.587 39.000 -0.318 0.000 1.473 65 F HN 0.017 nan 8.300 nan 0.000 0.561 66 P HA -0.096 nan 4.420 nan 0.000 0.218 66 P C 0.545 177.996 177.300 0.252 0.000 1.148 66 P CA 1.595 64.807 63.100 0.186 0.000 0.822 66 P CB 0.209 31.958 31.700 0.081 0.000 0.784 67 T N -5.486 109.085 114.554 0.029 0.000 2.887 67 T HA 0.345 4.191 4.350 -0.841 0.000 0.292 67 T C 0.682 174.824 174.700 -0.931 0.000 1.087 67 T CA -0.930 60.950 62.100 -0.367 0.000 1.009 67 T CB 0.893 69.665 68.868 -0.161 0.000 1.203 67 T HN -0.111 nan 8.240 nan 0.000 0.518 68 L N 0.661 121.185 121.223 -1.166 0.000 2.093 68 L HA 0.102 3.937 4.340 -0.841 0.000 0.208 68 L C 3.087 179.785 176.870 -0.286 0.000 1.085 68 L CA 2.468 56.840 54.840 -0.780 0.000 0.755 68 L CB -1.061 40.802 42.059 -0.327 0.000 0.904 68 L HN 1.038 nan 8.230 nan 0.000 0.435 69 E N 0.219 120.304 120.200 -0.192 0.000 2.058 69 E HA -0.238 3.608 4.350 -0.841 0.000 0.194 69 E C 2.149 178.714 176.600 -0.059 0.000 0.997 69 E CA 1.618 57.971 56.400 -0.078 0.000 0.801 69 E CB -1.178 28.495 29.700 -0.046 0.000 0.746 69 E HN 0.766 nan 8.360 nan 0.000 0.450 70 A N 0.244 123.027 122.820 -0.062 0.000 1.908 70 A HA 0.016 3.831 4.320 -0.841 0.000 0.218 70 A C 2.481 180.066 177.584 0.001 0.000 1.181 70 A CA 1.569 53.617 52.037 0.019 0.000 0.627 70 A CB -0.473 18.574 19.000 0.079 0.000 0.818 70 A HN 0.522 nan 8.150 nan 0.000 0.445 71 L N -0.912 120.251 121.223 -0.100 0.000 2.027 71 L HA -0.153 3.682 4.340 -0.841 0.000 0.206 71 L C 2.936 179.728 176.870 -0.131 0.000 1.074 71 L CA 1.379 56.037 54.840 -0.302 0.000 0.745 71 L CB -0.485 41.494 42.059 -0.133 0.000 0.898 71 L HN 0.438 nan 8.230 nan 0.000 0.433 72 A N -0.158 122.647 122.820 -0.025 0.000 1.865 72 A HA -0.261 3.555 4.320 -0.841 0.000 0.217 72 A C 1.799 179.414 177.584 0.052 0.000 1.191 72 A CA 2.068 54.127 52.037 0.037 0.000 0.623 72 A CB -0.694 18.311 19.000 0.008 0.000 0.826 72 A HN 0.498 nan 8.150 nan 0.000 0.444 73 D N 0.317 120.732 120.400 0.024 0.000 2.310 73 D HA 0.144 4.279 4.640 -0.841 0.000 0.212 73 D C 1.076 177.411 176.300 0.058 0.000 0.965 73 D CA 0.939 54.959 54.000 0.033 0.000 0.879 73 D CB -0.549 40.265 40.800 0.024 0.000 0.921 73 D HN 0.462 nan 8.370 nan 0.000 0.510 74 A N 0.965 123.811 122.820 0.044 0.000 2.498 74 A HA 0.062 3.878 4.320 -0.841 0.000 0.239 74 A C 0.356 177.994 177.584 0.089 0.000 1.068 74 A CA -0.200 51.853 52.037 0.026 0.000 0.766 74 A CB 0.199 19.066 19.000 -0.222 0.000 1.003 74 A HN -0.007 nan 8.150 nan 0.000 0.497 75 D N -0.367 120.081 120.400 0.081 0.000 2.369 75 D HA 0.188 4.324 4.640 -0.841 0.000 0.241 75 D C 1.118 177.505 176.300 0.145 0.000 1.271 75 D CA 0.368 54.433 54.000 0.109 0.000 0.942 75 D CB 0.579 41.422 40.800 0.071 0.000 1.129 75 D HN 0.622 nan 8.370 nan 0.000 0.476 76 E N -0.090 120.220 120.200 0.183 0.000 2.170 76 E HA -0.078 3.768 4.350 -0.841 0.000 0.191 76 E C 0.968 177.622 176.600 0.089 0.000 0.981 76 E CA 1.013 57.522 56.400 0.182 0.000 0.830 76 E CB 0.022 29.820 29.700 0.162 0.000 0.775 76 E HN 0.417 nan 8.360 nan 0.000 0.470 77 D N 0.476 120.934 120.400 0.097 0.000 2.097 77 D HA -0.183 3.952 4.640 -0.841 0.000 0.195 77 D C 1.697 178.048 176.300 0.087 0.000 0.989 77 D CA 1.339 55.406 54.000 0.110 0.000 0.827 77 D CB -0.206 40.655 40.800 0.103 0.000 0.966 77 D HN 0.413 nan 8.370 nan 0.000 0.456 78 E N 0.251 120.495 120.200 0.074 0.000 2.110 78 E HA -0.138 3.707 4.350 -0.841 0.000 0.193 78 E C 2.004 178.722 176.600 0.197 0.000 0.988 78 E CA 0.786 57.255 56.400 0.114 0.000 0.804 78 E CB 0.153 29.937 29.700 0.140 0.000 0.745 78 E HN 0.013 nan 8.360 nan 0.000 0.458 79 V N 1.193 121.154 119.914 0.079 0.000 2.295 79 V HA -0.262 3.354 4.120 -0.841 0.000 0.246 79 V C 2.464 178.689 176.094 0.219 0.000 1.049 79 V CA 1.545 63.858 62.300 0.023 0.000 1.024 79 V CB -0.430 31.145 31.823 -0.414 0.000 0.648 79 V HN 0.366 nan 8.190 nan 0.000 0.447 80 L N -0.200 121.121 121.223 0.163 0.000 2.083 80 L HA -0.184 3.651 4.340 -0.841 0.000 0.209 80 L C 2.592 179.653 176.870 0.317 0.000 1.083 80 L CA 1.506 56.484 54.840 0.230 0.000 0.752 80 L CB -0.440 41.694 42.059 0.124 0.000 0.899 80 L HN 0.292 nan 8.230 nan 0.000 0.433 81 K N 0.688 121.235 120.400 0.245 0.000 2.097 81 K HA -0.119 3.696 4.320 -0.841 0.000 0.206 81 K C 1.892 178.678 176.600 0.311 0.000 1.049 81 K CA 1.554 57.978 56.287 0.229 0.000 0.933 81 K CB -0.267 32.308 32.500 0.125 0.000 0.717 81 K HN 0.226 nan 8.250 nan 0.000 0.442 82 A N -0.650 122.397 122.820 0.379 0.000 2.119 82 A HA -0.093 3.723 4.320 -0.841 0.000 0.217 82 A C 1.835 179.816 177.584 0.662 0.000 1.153 82 A CA 0.858 53.164 52.037 0.448 0.000 0.692 82 A CB -0.725 18.561 19.000 0.476 0.000 0.799 82 A HN 0.619 nan 8.150 nan 0.000 0.458 83 W N 0.839 122.405 121.300 0.444 0.000 3.211 83 W HA 0.180 4.336 4.660 -0.840 0.000 0.292 83 W C 0.258 177.049 176.519 0.453 0.000 1.268 83 W CA -0.100 57.480 57.345 0.392 0.000 1.702 83 W CB 0.067 29.722 29.460 0.324 0.000 1.092 83 W HN 0.430 nan 8.180 nan 0.000 0.643 84 E N 0.354 120.940 120.200 0.643 0.000 2.729 84 E HA 0.132 3.977 4.350 -0.841 0.000 0.246 84 E C 1.179 178.106 176.600 0.545 0.000 0.984 84 E CA 1.524 58.262 56.400 0.563 0.000 0.951 84 E CB -0.059 29.869 29.700 0.379 0.000 0.914 84 E HN 0.360 nan 8.360 nan 0.000 0.509 85 G N 3.633 112.757 108.800 0.540 0.000 2.194 85 G HA2 -0.274 3.182 3.960 -0.841 0.000 0.236 85 G HA3 -0.274 3.182 3.960 -0.841 0.000 0.236 85 G C 0.542 175.453 174.900 0.019 0.000 0.987 85 G CA 0.186 45.494 45.100 0.347 0.000 0.635 85 G HN 0.546 nan 8.290 nan 0.000 0.520 86 L N 1.024 122.060 121.223 -0.313 0.000 2.179 86 L HA 0.539 4.375 4.340 -0.841 0.000 0.208 86 L C 1.714 178.248 176.870 -0.559 0.000 1.096 86 L CA 2.780 57.157 54.840 -0.773 0.000 0.779 86 L CB -0.593 40.618 42.059 -1.413 0.000 0.922 86 L HN 1.861 nan 8.230 nan 0.000 0.443 87 G N -2.293 106.078 108.800 -0.715 0.000 2.663 87 G HA2 -0.249 3.207 3.960 -0.841 0.000 0.686 87 G HA3 -0.249 3.207 3.960 -0.841 0.000 0.686 87 G C -0.134 174.466 174.900 -0.501 0.000 1.288 87 G CA -0.398 44.297 45.100 -0.674 0.000 0.836 87 G HN 0.189 nan 8.290 nan 0.000 0.584 88 Y N -0.789 119.341 120.300 -0.284 0.000 2.967 88 Y HA -0.317 3.728 4.550 -0.841 0.000 0.208 88 Y C 1.889 177.725 175.900 -0.106 0.000 1.214 88 Y CA 0.738 58.781 58.100 -0.095 0.000 0.915 88 Y CB -1.355 37.079 38.460 -0.043 0.000 1.218 88 Y HN 0.645 nan 8.280 nan 0.000 0.472 89 Y N -0.765 119.683 120.300 0.248 0.000 2.384 89 Y HA -0.309 3.738 4.550 -0.839 0.000 0.289 89 Y C 2.371 178.182 175.900 -0.150 0.000 1.152 89 Y CA 1.466 59.593 58.100 0.046 0.000 1.258 89 Y CB -0.318 38.196 38.460 0.090 0.000 0.979 89 Y HN 0.460 nan 8.280 nan 0.000 0.549 90 S N 0.392 116.116 115.700 0.041 0.000 2.440 90 S HA -0.205 3.760 4.470 -0.841 0.000 0.238 90 S C 2.080 176.591 174.600 -0.148 0.000 1.010 90 S CA 0.997 59.165 58.200 -0.054 0.000 0.972 90 S CB -0.167 63.003 63.200 -0.050 0.000 0.774 90 S HN 0.465 nan 8.310 nan 0.000 0.501 91 R N -0.091 120.298 120.500 -0.184 0.000 2.081 91 R HA -0.022 3.814 4.340 -0.841 0.000 0.235 91 R C 2.294 178.292 176.300 -0.503 0.000 1.131 91 R CA 1.575 57.532 56.100 -0.239 0.000 0.960 91 R CB -0.684 29.568 30.300 -0.079 0.000 0.856 91 R HN 0.398 nan 8.270 nan 0.000 0.436 92 V N 0.528 119.896 119.914 -0.909 0.000 2.719 92 V HA -0.129 3.487 4.120 -0.841 0.000 0.252 92 V C 2.078 177.937 176.094 -0.393 0.000 1.065 92 V CA 1.338 63.061 62.300 -0.961 0.000 1.086 92 V CB -0.228 30.758 31.823 -1.396 0.000 0.700 92 V HN 0.210 nan 8.190 nan 0.000 0.467 93 R N 0.196 120.539 120.500 -0.262 0.000 2.081 93 R HA -0.120 3.716 4.340 -0.841 0.000 0.235 93 R C 2.098 178.350 176.300 -0.081 0.000 1.131 93 R CA 2.283 58.322 56.100 -0.102 0.000 0.960 93 R CB -0.333 29.923 30.300 -0.074 0.000 0.856 93 R HN 0.672 nan 8.270 nan 0.000 0.436 94 N N 0.067 118.699 118.700 -0.112 0.000 2.106 94 N HA -0.167 4.068 4.740 -0.841 0.000 0.188 94 N C 1.650 177.125 175.510 -0.057 0.000 1.029 94 N CA 0.778 53.788 53.050 -0.067 0.000 0.848 94 N CB -0.100 38.352 38.487 -0.058 0.000 1.007 94 N HN 0.038 nan 8.380 nan 0.000 0.423 95 L N 1.096 122.237 121.223 -0.136 0.000 2.042 95 L HA -0.212 3.623 4.340 -0.841 0.000 0.210 95 L C 2.101 178.886 176.870 -0.142 0.000 1.076 95 L CA 1.791 56.503 54.840 -0.214 0.000 0.749 95 L CB -0.805 41.040 42.059 -0.356 0.000 0.893 95 L HN 0.303 nan 8.230 nan 0.000 0.432 96 H N -1.232 117.717 119.070 -0.201 0.000 2.387 96 H HA -0.137 3.914 4.556 -0.841 0.000 0.299 96 H C 2.015 177.282 175.328 -0.102 0.000 1.090 96 H CA 0.950 56.903 56.048 -0.159 0.000 1.332 96 H CB 0.321 29.991 29.762 -0.153 0.000 1.386 96 H HN 0.533 nan 8.280 nan 0.000 0.516 97 A N 0.916 123.710 122.820 -0.044 0.000 1.872 97 A HA -0.039 3.777 4.320 -0.841 0.000 0.214 97 A C 2.583 180.174 177.584 0.013 0.000 1.187 97 A CA 1.230 53.221 52.037 -0.075 0.000 0.614 97 A CB -0.980 17.988 19.000 -0.052 0.000 0.826 97 A HN 0.556 nan 8.150 nan 0.000 0.442 98 A N -0.601 122.262 122.820 0.072 0.000 1.940 98 A HA -0.026 3.790 4.320 -0.841 0.000 0.219 98 A C 2.245 179.996 177.584 0.277 0.000 1.176 98 A CA 1.890 54.063 52.037 0.228 0.000 0.631 98 A CB -0.866 18.381 19.000 0.411 0.000 0.814 98 A HN 0.364 nan 8.150 nan 0.000 0.446 99 V N -0.111 119.860 119.914 0.094 0.000 2.323 99 V HA -0.228 3.388 4.120 -0.841 0.000 0.244 99 V C 2.398 178.558 176.094 0.110 0.000 1.041 99 V CA 2.246 64.605 62.300 0.098 0.000 1.025 99 V CB -0.579 31.235 31.823 -0.016 0.000 0.656 99 V HN 0.544 nan 8.190 nan 0.000 0.451 100 K N -0.222 120.201 120.400 0.038 0.000 2.211 100 K HA -0.275 3.541 4.320 -0.841 0.000 0.204 100 K C 2.095 178.725 176.600 0.050 0.000 1.047 100 K CA 1.893 58.179 56.287 -0.000 0.000 0.935 100 K CB -0.067 32.369 32.500 -0.106 0.000 0.728 100 K HN 0.612 nan 8.250 nan 0.000 0.452 101 E N 0.510 120.774 120.200 0.105 0.000 2.076 101 E HA -0.104 3.742 4.350 -0.841 0.000 0.190 101 E C 1.787 178.539 176.600 0.253 0.000 0.979 101 E CA 0.637 57.128 56.400 0.152 0.000 0.807 101 E CB 0.119 29.929 29.700 0.183 0.000 0.761 101 E HN -0.051 nan 8.360 nan 0.000 0.454 102 V N 1.145 121.260 119.914 0.335 0.000 2.469 102 V HA -0.289 3.327 4.120 -0.841 0.000 0.251 102 V C 2.555 178.831 176.094 0.303 0.000 1.064 102 V CA 2.269 64.822 62.300 0.422 0.000 1.066 102 V CB -0.580 31.495 31.823 0.419 0.000 0.667 102 V HN 0.430 nan 8.190 nan 0.000 0.461 103 K N 0.044 120.555 120.400 0.186 0.000 2.098 103 K HA -0.074 3.742 4.320 -0.841 0.000 0.203 103 K C 2.172 178.817 176.600 0.074 0.000 1.051 103 K CA 1.426 57.782 56.287 0.116 0.000 0.957 103 K CB -1.402 31.140 32.500 0.069 0.000 0.738 103 K HN 0.740 nan 8.250 nan 0.000 0.447 104 T N -1.591 112.995 114.554 0.053 0.000 2.896 104 T HA 0.021 3.867 4.350 -0.841 0.000 0.263 104 T C 2.247 176.926 174.700 -0.035 0.000 1.050 104 T CA 1.173 63.277 62.100 0.008 0.000 1.140 104 T CB -0.226 68.640 68.868 -0.004 0.000 0.877 104 T HN 0.472 nan 8.240 nan 0.000 0.457 105 R N -0.796 119.668 120.500 -0.061 0.000 2.175 105 R HA 0.195 4.031 4.340 -0.841 0.000 0.202 105 R C 0.706 176.736 176.300 -0.450 0.000 1.018 105 R CA 0.259 56.189 56.100 -0.284 0.000 1.029 105 R CB 0.282 30.328 30.300 -0.424 0.000 0.959 105 R HN 0.479 nan 8.270 nan 0.000 0.480 106 Y N -0.363 119.970 120.300 0.055 0.000 2.636 106 Y HA 0.376 4.423 4.550 -0.839 0.000 0.260 106 Y C 0.635 176.567 175.900 0.053 0.000 1.177 106 Y CA -0.031 58.102 58.100 0.055 0.000 1.209 106 Y CB 1.329 39.834 38.460 0.075 0.000 1.166 106 Y HN 0.265 nan 8.280 nan 0.000 0.531 107 G N 0.694 109.570 108.800 0.126 0.000 2.338 107 G HA2 -0.108 3.348 3.960 -0.841 0.000 0.296 107 G HA3 -0.108 3.348 3.960 -0.841 0.000 0.296 107 G C 1.173 176.142 174.900 0.115 0.000 1.040 107 G CA 0.458 45.615 45.100 0.096 0.000 1.004 107 G HN 1.116 nan 8.290 nan 0.000 0.509 108 G N -1.103 107.778 108.800 0.134 0.000 2.212 108 G HA2 -0.184 3.272 3.960 -0.841 0.000 0.267 108 G HA3 -0.184 3.272 3.960 -0.841 0.000 0.267 108 G C 0.411 175.400 174.900 0.149 0.000 1.002 108 G CA 1.559 46.734 45.100 0.126 0.000 0.729 108 G HN 1.691 nan 8.290 nan 0.000 0.517 109 K N 0.205 120.714 120.400 0.181 0.000 2.244 109 K HA 0.613 4.428 4.320 -0.841 0.000 0.260 109 K C 0.162 176.863 176.600 0.167 0.000 0.951 109 K CA -0.831 55.556 56.287 0.167 0.000 0.826 109 K CB 1.721 34.302 32.500 0.135 0.000 1.108 109 K HN 0.132 nan 8.250 nan 0.000 0.433 110 V N 7.432 127.455 119.914 0.182 0.000 2.439 110 V HA 0.202 3.818 4.120 -0.841 0.000 0.271 110 V C -2.007 174.055 176.094 -0.053 0.000 1.040 110 V CA -1.577 60.793 62.300 0.117 0.000 1.002 110 V CB 0.508 32.416 31.823 0.143 0.000 1.000 110 V HN 0.814 nan 8.190 nan 0.000 0.477 111 P HA -0.007 nan 4.420 nan 0.000 0.261 111 P C 0.182 177.272 177.300 -0.350 0.000 1.173 111 P CA 0.243 63.139 63.100 -0.340 0.000 0.760 111 P CB 0.362 31.774 31.700 -0.480 0.000 0.783 112 D N 0.905 121.030 120.400 -0.458 0.000 2.363 112 D HA 0.021 4.156 4.640 -0.841 0.000 0.214 112 D C -0.311 175.809 176.300 -0.299 0.000 1.093 112 D CA 0.126 53.756 54.000 -0.617 0.000 0.837 112 D CB -0.252 39.860 40.800 -1.146 0.000 0.948 112 D HN 0.255 nan 8.370 nan 0.000 0.507 113 D N 0.589 120.873 120.400 -0.192 0.000 2.280 113 D HA 0.225 4.360 4.640 -0.841 0.000 0.236 113 D C -1.701 174.582 176.300 -0.028 0.000 1.082 113 D CA -2.225 51.719 54.000 -0.094 0.000 0.834 113 D CB 2.213 42.971 40.800 -0.070 0.000 1.100 113 D HN -0.298 nan 8.370 nan 0.000 0.486 114 P HA -0.211 nan 4.420 nan 0.000 0.217 114 P C 0.603 177.922 177.300 0.032 0.000 1.158 114 P CA 1.197 64.320 63.100 0.040 0.000 0.887 114 P CB 0.199 31.911 31.700 0.021 0.000 0.792 115 D N -0.638 119.768 120.400 0.010 0.000 2.117 115 D HA -0.164 3.971 4.640 -0.841 0.000 0.197 115 D C 1.860 178.164 176.300 0.007 0.000 0.987 115 D CA 1.173 55.176 54.000 0.006 0.000 0.829 115 D CB -0.324 40.480 40.800 0.007 0.000 0.961 115 D HN 0.407 nan 8.370 nan 0.000 0.460 116 E N 0.075 120.278 120.200 0.005 0.000 2.028 116 E HA -0.127 3.719 4.350 -0.841 0.000 0.190 116 E C 2.018 178.599 176.600 -0.031 0.000 0.984 116 E CA 0.370 56.766 56.400 -0.007 0.000 0.800 116 E CB -0.258 29.400 29.700 -0.070 0.000 0.758 116 E HN 0.152 nan 8.360 nan 0.000 0.448 117 F N 1.788 121.611 119.950 -0.212 0.000 2.171 117 F HA -0.165 3.857 4.527 -0.841 0.000 0.300 117 F C 2.472 178.163 175.800 -0.182 0.000 1.090 117 F CA 1.286 59.132 58.000 -0.256 0.000 1.293 117 F CB -0.300 38.533 39.000 -0.278 0.000 1.013 117 F HN -0.124 nan 8.300 nan 0.000 0.486 118 S N -0.122 115.481 115.700 -0.163 0.000 2.507 118 S HA -0.104 3.861 4.470 -0.841 0.000 0.235 118 S C 2.275 176.775 174.600 -0.167 0.000 0.988 118 S CA 1.087 59.160 58.200 -0.212 0.000 0.944 118 S CB -0.397 62.749 63.200 -0.089 0.000 0.762 118 S HN 0.527 nan 8.310 nan 0.000 0.526 119 R N 0.595 121.029 120.500 -0.110 0.000 2.240 119 R HA 0.410 4.246 4.340 -0.841 0.000 0.203 119 R C 0.957 177.227 176.300 -0.051 0.000 1.011 119 R CA 0.542 56.612 56.100 -0.050 0.000 1.007 119 R CB -1.115 29.193 30.300 0.014 0.000 0.911 119 R HN 0.530 nan 8.270 nan 0.000 0.468 120 L N 1.587 122.746 121.223 -0.106 0.000 2.483 120 L HA 0.284 4.120 4.340 -0.841 0.000 0.276 120 L C 1.210 178.060 176.870 -0.033 0.000 1.213 120 L CA -0.033 54.786 54.840 -0.036 0.000 0.843 120 L CB 0.290 42.321 42.059 -0.048 0.000 1.107 120 L HN 0.516 nan 8.230 nan 0.000 0.487 121 K N 1.598 122.019 120.400 0.035 0.000 2.448 121 K HA 0.386 4.202 4.320 -0.841 0.000 0.278 121 K C 1.164 177.786 176.600 0.038 0.000 1.009 121 K CA 0.292 56.590 56.287 0.018 0.000 0.995 121 K CB -0.080 32.429 32.500 0.016 0.000 0.917 121 K HN 0.974 nan 8.250 nan 0.000 0.481 122 G N -0.221 108.582 108.800 0.004 0.000 2.184 122 G HA2 -0.207 3.249 3.960 -0.841 0.000 0.264 122 G HA3 -0.207 3.249 3.960 -0.841 0.000 0.264 122 G C 0.247 175.164 174.900 0.028 0.000 0.975 122 G CA 0.312 45.425 45.100 0.022 0.000 0.642 122 G HN 1.353 nan 8.290 nan 0.000 0.536 123 V N 1.596 121.475 119.914 -0.059 0.000 2.368 123 V HA 0.668 4.284 4.120 -0.841 0.000 0.266 123 V C 1.090 177.101 176.094 -0.138 0.000 1.045 123 V CA 0.297 62.481 62.300 -0.195 0.000 0.899 123 V CB 0.882 32.348 31.823 -0.596 0.000 1.006 123 V HN 0.690 nan 8.190 nan 0.000 0.470 124 G N 5.357 114.124 108.800 -0.055 0.000 2.820 124 G HA2 0.560 4.016 3.960 -0.841 0.000 0.291 124 G HA3 0.560 4.016 3.960 -0.841 0.000 0.291 124 G C -1.591 173.308 174.900 -0.002 0.000 1.323 124 G CA -1.107 43.983 45.100 -0.016 0.000 1.055 124 G HN 0.462 nan 8.290 nan 0.000 0.520 125 P HA -0.270 nan 4.420 nan 0.000 0.216 125 P C 1.289 178.618 177.300 0.049 0.000 1.157 125 P CA 1.508 64.631 63.100 0.037 0.000 0.880 125 P CB -0.022 31.713 31.700 0.058 0.000 0.791 126 Y N 1.171 121.479 120.300 0.014 0.000 2.133 126 Y HA -0.153 3.888 4.550 -0.847 0.000 0.287 126 Y C 2.344 178.264 175.900 0.033 0.000 1.134 126 Y CA 2.453 60.567 58.100 0.022 0.000 1.133 126 Y CB -1.241 37.230 38.460 0.017 0.000 0.987 126 Y HN -0.120 nan 8.280 nan 0.000 0.502 127 T N 0.017 114.492 114.554 -0.130 0.000 2.833 127 T HA -0.164 3.682 4.350 -0.841 0.000 0.269 127 T C 2.068 176.718 174.700 -0.084 0.000 1.054 127 T CA 1.496 63.509 62.100 -0.144 0.000 1.135 127 T CB -0.707 68.190 68.868 0.048 0.000 0.869 127 T HN 0.228 nan 8.240 nan 0.000 0.466 128 V N 1.474 121.353 119.914 -0.057 0.000 2.261 128 V HA -0.126 3.490 4.120 -0.841 0.000 0.246 128 V C 2.871 178.976 176.094 0.020 0.000 1.047 128 V CA 2.116 64.468 62.300 0.088 0.000 1.015 128 V CB -1.331 30.506 31.823 0.024 0.000 0.642 128 V HN 0.588 nan 8.190 nan 0.000 0.446 129 G N -0.778 107.962 108.800 -0.099 0.000 2.402 129 G HA2 -0.160 3.296 3.960 -0.841 0.000 0.216 129 G HA3 -0.160 3.296 3.960 -0.841 0.000 0.216 129 G C 1.770 176.558 174.900 -0.187 0.000 1.162 129 G CA 1.054 46.081 45.100 -0.123 0.000 0.777 129 G HN 0.604 nan 8.290 nan 0.000 0.539 130 A N 0.241 122.835 122.820 -0.377 0.000 1.845 130 A HA 0.036 3.851 4.320 -0.841 0.000 0.215 130 A C 2.629 180.117 177.584 -0.160 0.000 1.195 130 A CA 2.079 53.915 52.037 -0.336 0.000 0.616 130 A CB -0.867 17.778 19.000 -0.591 0.000 0.832 130 A HN 0.262 nan 8.150 nan 0.000 0.443 131 V N 0.269 120.104 119.914 -0.131 0.000 2.261 131 V HA -0.251 3.365 4.120 -0.841 0.000 0.246 131 V C 2.588 178.551 176.094 -0.217 0.000 1.047 131 V CA 1.988 64.196 62.300 -0.153 0.000 1.015 131 V CB -0.850 30.848 31.823 -0.207 0.000 0.642 131 V HN 0.550 nan 8.190 nan 0.000 0.446 132 L N 0.770 121.878 121.223 -0.191 0.000 2.141 132 L HA -0.139 3.697 4.340 -0.841 0.000 0.209 132 L C 2.717 179.573 176.870 -0.023 0.000 1.094 132 L CA 1.835 56.622 54.840 -0.088 0.000 0.763 132 L CB -0.737 41.289 42.059 -0.055 0.000 0.908 132 L HN 0.589 nan 8.230 nan 0.000 0.437 133 S N 0.033 115.707 115.700 -0.044 0.000 2.362 133 S HA -0.077 3.888 4.470 -0.841 0.000 0.221 133 S C 1.949 176.539 174.600 -0.016 0.000 1.032 133 S CA 0.525 58.715 58.200 -0.017 0.000 0.973 133 S CB -0.557 62.630 63.200 -0.022 0.000 0.849 133 S HN 0.333 nan 8.310 nan 0.000 0.465 134 L N 1.069 122.271 121.223 -0.036 0.000 2.093 134 L HA 0.087 3.923 4.340 -0.841 0.000 0.208 134 L C 3.105 179.942 176.870 -0.055 0.000 1.085 134 L CA 1.241 56.070 54.840 -0.017 0.000 0.755 134 L CB -0.670 41.391 42.059 0.003 0.000 0.904 134 L HN 0.519 nan 8.230 nan 0.000 0.435 135 A N -1.379 121.352 122.820 -0.149 0.000 1.924 135 A HA -0.045 3.770 4.320 -0.841 0.000 0.211 135 A C 1.739 179.108 177.584 -0.358 0.000 1.198 135 A CA 0.730 52.584 52.037 -0.306 0.000 0.657 135 A CB -0.312 18.378 19.000 -0.516 0.000 0.852 135 A HN 0.385 nan 8.150 nan 0.000 0.454 136 Y N -1.481 118.779 120.300 -0.068 0.000 2.442 136 Y HA 0.358 4.406 4.550 -0.837 0.000 0.250 136 Y C 1.760 177.638 175.900 -0.036 0.000 1.113 136 Y CA 0.278 58.342 58.100 -0.060 0.000 1.273 136 Y CB 0.781 39.180 38.460 -0.103 0.000 1.138 136 Y HN 0.446 nan 8.280 nan 0.000 0.522 137 G N 0.797 109.654 108.800 0.094 0.000 2.143 137 G HA2 -0.279 3.176 3.960 -0.841 0.000 0.249 137 G HA3 -0.279 3.176 3.960 -0.841 0.000 0.249 137 G C -0.072 174.862 174.900 0.057 0.000 0.981 137 G CA 0.128 45.268 45.100 0.066 0.000 0.665 137 G HN 0.082 nan 8.290 nan 0.000 0.528 138 V N 1.060 121.008 119.914 0.058 0.000 2.529 138 V HA 0.216 3.832 4.120 -0.841 0.000 0.292 138 V C -0.728 175.379 176.094 0.023 0.000 1.028 138 V CA -0.244 62.079 62.300 0.037 0.000 1.074 138 V CB 1.138 32.974 31.823 0.022 0.000 0.958 138 V HN 0.128 nan 8.190 nan 0.000 0.481 139 P HA 0.055 nan 4.420 nan 0.000 0.301 139 P C 0.022 177.321 177.300 -0.002 0.000 1.560 139 P CA 0.344 63.450 63.100 0.009 0.000 0.784 139 P CB -0.055 31.757 31.700 0.185 0.000 1.715 140 E N 1.219 121.417 120.200 -0.003 0.000 2.231 140 E HA 0.296 4.142 4.350 -0.841 0.000 0.277 140 E C -2.161 174.433 176.600 -0.010 0.000 0.999 140 E CA -2.270 54.132 56.400 0.004 0.000 0.827 140 E CB 0.322 30.027 29.700 0.008 0.000 1.101 140 E HN 0.273 nan 8.360 nan 0.000 0.393 141 P HA 0.206 nan 4.420 nan 0.000 0.269 141 P C -1.027 176.284 177.300 0.019 0.000 1.209 141 P CA -0.043 63.078 63.100 0.036 0.000 0.776 141 P CB 0.744 32.482 31.700 0.063 0.000 0.876 142 A N 3.209 126.055 122.820 0.043 0.000 3.105 142 A HA 0.384 4.199 4.320 -0.841 0.000 0.336 142 A C -0.355 177.374 177.584 0.242 0.000 1.042 142 A CA -0.564 51.485 52.037 0.020 0.000 0.851 142 A CB -0.046 18.916 19.000 -0.064 0.000 1.068 142 A HN 0.297 nan 8.150 nan 0.000 0.477 143 V N 4.246 124.317 119.914 0.262 0.000 2.368 143 V HA 0.283 3.898 4.120 -0.841 0.000 0.266 143 V C 0.008 176.228 176.094 0.211 0.000 1.045 143 V CA -0.422 62.000 62.300 0.204 0.000 0.899 143 V CB 0.324 32.235 31.823 0.147 0.000 1.006 143 V HN 0.951 nan 8.190 nan 0.000 0.470 144 N N 4.160 122.873 118.700 0.022 0.000 3.201 144 N HA 0.425 4.660 4.740 -0.841 0.000 0.344 144 N C 1.186 176.599 175.510 -0.161 0.000 1.465 144 N CA -0.079 52.835 53.050 -0.227 0.000 0.731 144 N CB 1.055 39.137 38.487 -0.674 0.000 1.677 144 N HN 0.337 nan 8.380 nan 0.000 0.631 145 G N 0.200 108.895 108.800 -0.176 0.000 2.446 145 G HA2 -0.301 3.154 3.960 -0.841 0.000 0.217 145 G HA3 -0.301 3.154 3.960 -0.841 0.000 0.217 145 G C 1.150 175.977 174.900 -0.122 0.000 1.168 145 G CA 0.714 45.742 45.100 -0.120 0.000 0.771 145 G HN 0.639 nan 8.290 nan 0.000 0.551 146 N N 0.385 119.012 118.700 -0.123 0.000 2.069 146 N HA -0.121 4.114 4.740 -0.841 0.000 0.191 146 N C 2.401 177.833 175.510 -0.129 0.000 1.031 146 N CA 1.429 54.417 53.050 -0.103 0.000 0.852 146 N CB -0.606 37.835 38.487 -0.077 0.000 1.018 146 N HN 0.198 nan 8.380 nan 0.000 0.423 147 V N 1.834 121.666 119.914 -0.137 0.000 2.295 147 V HA -0.200 3.416 4.120 -0.841 0.000 0.246 147 V C 2.418 178.322 176.094 -0.317 0.000 1.049 147 V CA 1.400 63.599 62.300 -0.168 0.000 1.024 147 V CB -0.434 31.329 31.823 -0.100 0.000 0.648 147 V HN 0.287 nan 8.190 nan 0.000 0.447 148 M N -0.696 118.678 119.600 -0.377 0.000 2.159 148 M HA -0.210 3.766 4.480 -0.841 0.000 0.263 148 M C 2.427 178.446 176.300 -0.469 0.000 1.063 148 M CA 1.823 56.705 55.300 -0.698 0.000 1.110 148 M CB -0.477 31.907 32.600 -0.360 0.000 1.374 148 M HN 0.239 nan 8.290 nan 0.000 0.411 149 R N 0.173 120.534 120.500 -0.230 0.000 2.075 149 R HA -0.110 3.725 4.340 -0.841 0.000 0.232 149 R C 1.888 178.112 176.300 -0.126 0.000 1.126 149 R CA 1.338 57.362 56.100 -0.126 0.000 0.963 149 R CB -0.147 30.102 30.300 -0.084 0.000 0.858 149 R HN 0.185 nan 8.270 nan 0.000 0.435 150 V N 1.275 121.094 119.914 -0.158 0.000 2.307 150 V HA -0.228 3.388 4.120 -0.841 0.000 0.245 150 V C 2.348 178.373 176.094 -0.116 0.000 1.045 150 V CA 1.651 63.872 62.300 -0.131 0.000 1.024 150 V CB -0.348 31.393 31.823 -0.137 0.000 0.651 150 V HN 0.348 nan 8.190 nan 0.000 0.449 151 L N 0.748 121.865 121.223 -0.175 0.000 2.141 151 L HA -0.130 3.706 4.340 -0.841 0.000 0.209 151 L C 2.703 179.686 176.870 0.188 0.000 1.094 151 L CA 1.748 56.575 54.840 -0.021 0.000 0.763 151 L CB -0.711 41.248 42.059 -0.166 0.000 0.908 151 L HN 0.569 nan 8.230 nan 0.000 0.437 152 S N -0.301 115.441 115.700 0.069 0.000 2.423 152 S HA -0.158 3.807 4.470 -0.841 0.000 0.231 152 S C 2.032 176.740 174.600 0.181 0.000 1.014 152 S CA 0.667 59.063 58.200 0.327 0.000 0.965 152 S CB -0.133 63.241 63.200 0.289 0.000 0.785 152 S HN 0.383 nan 8.310 nan 0.000 0.495 153 R N 0.472 121.015 120.500 0.071 0.000 2.064 153 R HA 0.343 4.179 4.340 -0.841 0.000 0.221 153 R C 2.430 178.729 176.300 -0.001 0.000 1.136 153 R CA 1.033 57.156 56.100 0.039 0.000 0.980 153 R CB -0.576 29.728 30.300 0.007 0.000 0.876 153 R HN 0.326 nan 8.270 nan 0.000 0.437 154 L N -0.209 120.956 121.223 -0.097 0.000 1.990 154 L HA -0.194 3.642 4.340 -0.841 0.000 0.213 154 L C 1.495 178.137 176.870 -0.381 0.000 1.072 154 L CA 1.483 56.140 54.840 -0.306 0.000 0.755 154 L CB -0.260 41.453 42.059 -0.576 0.000 0.889 154 L HN 0.159 nan 8.230 nan 0.000 0.432 155 F N -1.080 118.915 119.950 0.074 0.000 2.660 155 F HA 0.193 4.215 4.527 -0.841 0.000 0.302 155 F C 0.864 176.711 175.800 0.078 0.000 1.103 155 F CA -0.574 57.470 58.000 0.073 0.000 1.340 155 F CB -0.081 38.967 39.000 0.081 0.000 1.048 155 F HN -0.140 nan 8.300 nan 0.000 0.551 156 L N 0.551 121.886 121.223 0.186 0.000 3.742 156 L HA -0.234 3.602 4.340 -0.841 0.000 0.431 156 L C -0.538 176.421 176.870 0.147 0.000 1.220 156 L CA 0.041 54.965 54.840 0.140 0.000 0.863 156 L CB -1.426 40.694 42.059 0.103 0.000 1.751 156 L HN -0.107 nan 8.230 nan 0.000 0.922 157 V N 0.431 120.465 119.914 0.200 0.000 2.488 157 V HA 0.268 3.884 4.120 -0.841 0.000 0.277 157 V C 1.677 177.839 176.094 0.114 0.000 1.046 157 V CA 0.526 62.905 62.300 0.132 0.000 0.986 157 V CB 1.092 32.974 31.823 0.097 0.000 0.989 157 V HN 0.626 nan 8.190 nan 0.000 0.475 158 T N -0.474 114.113 114.554 0.055 0.000 3.086 158 T HA 0.123 3.969 4.350 -0.841 0.000 0.250 158 T C 0.343 175.060 174.700 0.030 0.000 1.074 158 T CA -0.476 61.654 62.100 0.050 0.000 0.988 158 T CB -0.231 68.657 68.868 0.034 0.000 0.988 158 T HN 0.562 nan 8.240 nan 0.000 0.530 159 D N 3.022 123.420 120.400 -0.004 0.000 2.423 159 D HA 0.075 4.210 4.640 -0.841 0.000 0.238 159 D C -0.017 176.295 176.300 0.020 0.000 1.142 159 D CA 0.073 54.059 54.000 -0.024 0.000 0.884 159 D CB 0.513 41.254 40.800 -0.100 0.000 1.199 159 D HN 0.236 nan 8.370 nan 0.000 0.438 160 D N 1.599 122.010 120.400 0.018 0.000 2.389 160 D HA -0.037 4.099 4.640 -0.841 0.000 0.263 160 D C 1.522 177.859 176.300 0.062 0.000 1.255 160 D CA -0.217 53.807 54.000 0.039 0.000 0.914 160 D CB 0.298 41.113 40.800 0.025 0.000 1.116 160 D HN 0.397 nan 8.370 nan 0.000 0.502 161 I N 1.423 122.059 120.570 0.110 0.000 3.010 161 I HA -0.136 3.530 4.170 -0.841 0.000 0.271 161 I C 1.603 177.781 176.117 0.102 0.000 1.293 161 I CA 0.708 62.106 61.300 0.164 0.000 1.452 161 I CB -0.074 38.038 38.000 0.186 0.000 1.082 161 I HN 0.238 nan 8.210 nan 0.000 0.484 162 A N 1.324 124.182 122.820 0.063 0.000 2.016 162 A HA 0.058 3.874 4.320 -0.841 0.000 0.217 162 A C 1.258 178.863 177.584 0.035 0.000 1.162 162 A CA 0.368 52.431 52.037 0.043 0.000 0.662 162 A CB -0.256 18.762 19.000 0.031 0.000 0.812 162 A HN 0.457 nan 8.150 nan 0.000 0.450 163 K N 0.415 120.835 120.400 0.032 0.000 2.379 163 K HA 0.207 4.022 4.320 -0.841 0.000 0.284 163 K C -2.030 174.584 176.600 0.024 0.000 1.044 163 K CA -1.574 54.724 56.287 0.018 0.000 0.974 163 K CB 0.726 33.228 32.500 0.004 0.000 0.962 163 K HN -0.010 nan 8.250 nan 0.000 0.474 164 P HA -0.251 nan 4.420 nan 0.000 0.216 164 P C 1.407 178.717 177.300 0.017 0.000 1.150 164 P CA 1.690 64.804 63.100 0.024 0.000 0.843 164 P CB 0.194 31.902 31.700 0.013 0.000 0.787 165 S N -0.814 114.885 115.700 -0.002 0.000 2.365 165 S HA -0.244 3.721 4.470 -0.841 0.000 0.225 165 S C 2.036 176.609 174.600 -0.046 0.000 1.039 165 S CA 2.668 60.854 58.200 -0.023 0.000 1.033 165 S CB -1.973 61.208 63.200 -0.031 0.000 0.887 165 S HN 0.144 nan 8.310 nan 0.000 0.447 166 T N 0.913 115.439 114.554 -0.046 0.000 2.684 166 T HA -0.139 3.706 4.350 -0.841 0.000 0.267 166 T C 1.993 176.663 174.700 -0.051 0.000 1.036 166 T CA 1.305 63.337 62.100 -0.113 0.000 1.148 166 T CB -0.221 68.626 68.868 -0.034 0.000 0.863 166 T HN 0.559 nan 8.240 nan 0.000 0.436 167 R N 1.188 121.752 120.500 0.106 0.000 2.096 167 R HA -0.146 3.690 4.340 -0.841 0.000 0.240 167 R C 2.362 178.747 176.300 0.142 0.000 1.139 167 R CA 1.684 57.908 56.100 0.206 0.000 0.952 167 R CB -0.145 30.238 30.300 0.139 0.000 0.854 167 R HN 0.364 nan 8.270 nan 0.000 0.436 168 K N -0.546 119.887 120.400 0.055 0.000 2.074 168 K HA -0.215 3.601 4.320 -0.841 0.000 0.209 168 K C 2.343 178.943 176.600 -0.000 0.000 1.048 168 K CA 1.828 58.132 56.287 0.028 0.000 0.926 168 K CB -0.266 32.235 32.500 0.001 0.000 0.713 168 K HN 0.022 nan 8.250 nan 0.000 0.444 169 R N 0.684 121.137 120.500 -0.079 0.000 2.083 169 R HA -0.106 3.729 4.340 -0.841 0.000 0.237 169 R C 2.083 178.321 176.300 -0.104 0.000 1.137 169 R CA 1.612 57.617 56.100 -0.159 0.000 0.951 169 R CB -1.200 28.913 30.300 -0.311 0.000 0.851 169 R HN 0.372 nan 8.270 nan 0.000 0.434 170 F N 1.012 120.961 119.950 -0.002 0.000 2.171 170 F HA -0.063 3.963 4.527 -0.835 0.000 0.300 170 F C 2.703 178.513 175.800 0.017 0.000 1.090 170 F CA 1.792 59.799 58.000 0.012 0.000 1.293 170 F CB -0.136 38.887 39.000 0.039 0.000 1.013 170 F HN 0.333 nan 8.300 nan 0.000 0.486 171 E N -0.173 120.150 120.200 0.206 0.000 2.153 171 E HA -0.261 3.585 4.350 -0.841 0.000 0.194 171 E C 2.506 179.156 176.600 0.082 0.000 0.988 171 E CA 1.170 57.648 56.400 0.130 0.000 0.811 171 E CB -0.334 29.425 29.700 0.098 0.000 0.746 171 E HN 0.598 nan 8.360 nan 0.000 0.466 172 Q N 1.115 120.944 119.800 0.048 0.000 2.079 172 Q HA -0.089 3.747 4.340 -0.841 0.000 0.200 172 Q C 1.989 177.984 176.000 -0.008 0.000 0.974 172 Q CA 1.252 57.060 55.803 0.008 0.000 0.840 172 Q CB -0.821 27.899 28.738 -0.029 0.000 0.898 172 Q HN 0.323 nan 8.270 nan 0.000 0.430 173 I N 0.266 120.829 120.570 -0.013 0.000 2.361 173 I HA -0.213 3.452 4.170 -0.841 0.000 0.251 173 I C 2.308 178.426 176.117 0.002 0.000 1.133 173 I CA 1.006 62.257 61.300 -0.082 0.000 1.413 173 I CB -0.098 37.846 38.000 -0.092 0.000 1.073 173 I HN 0.267 nan 8.210 nan 0.000 0.424 174 V N 0.755 120.720 119.914 0.085 0.000 2.379 174 V HA -0.217 3.398 4.120 -0.841 0.000 0.245 174 V C 2.485 178.594 176.094 0.025 0.000 1.044 174 V CA 1.645 64.014 62.300 0.115 0.000 1.036 174 V CB -0.658 31.254 31.823 0.149 0.000 0.664 174 V HN 0.359 nan 8.190 nan 0.000 0.453 175 R N 0.532 121.058 120.500 0.043 0.000 2.159 175 R HA -0.203 3.633 4.340 -0.841 0.000 0.237 175 R C 2.096 178.497 176.300 0.168 0.000 1.131 175 R CA 1.679 57.839 56.100 0.101 0.000 0.982 175 R CB -0.212 30.160 30.300 0.120 0.000 0.868 175 R HN 0.814 nan 8.270 nan 0.000 0.453 176 E N 0.820 121.059 120.200 0.065 0.000 2.479 176 E HA -0.035 3.810 4.350 -0.841 0.000 0.193 176 E C 1.409 178.028 176.600 0.032 0.000 1.049 176 E CA 0.430 56.859 56.400 0.049 0.000 0.870 176 E CB 0.195 29.879 29.700 -0.026 0.000 0.944 176 E HN 0.583 nan 8.360 nan 0.000 0.492 177 I N -2.247 118.315 120.570 -0.012 0.000 4.670 177 I HA 0.273 3.938 4.170 -0.841 0.000 0.339 177 I C 0.571 176.490 176.117 -0.331 0.000 1.310 177 I CA -0.822 60.446 61.300 -0.054 0.000 1.288 177 I CB 0.278 38.286 38.000 0.014 0.000 1.427 177 I HN -0.011 nan 8.210 nan 0.000 0.494 178 M N 1.958 121.185 119.600 -0.622 0.000 2.240 178 M HA 0.580 4.555 4.480 -0.841 0.000 0.333 178 M C 0.344 175.989 176.300 -1.091 0.000 1.110 178 M CA 0.193 54.543 55.300 -1.583 0.000 1.173 178 M CB 0.889 32.845 32.600 -1.073 0.000 1.458 178 M HN 0.132 nan 8.290 nan 0.000 0.458 179 A N 3.194 125.338 122.820 -1.126 0.000 2.906 179 A HA 0.222 4.038 4.320 -0.841 0.000 0.289 179 A C 0.075 177.508 177.584 -0.251 0.000 1.675 179 A CA -0.503 51.314 52.037 -0.367 0.000 1.372 179 A CB -1.314 17.631 19.000 -0.092 0.000 1.091 179 A HN 0.957 nan 8.150 nan 0.000 0.579 180 Y N 0.904 121.110 120.300 -0.155 0.000 2.516 180 Y HA -0.266 3.782 4.550 -0.836 0.000 0.284 180 Y C 2.331 178.211 175.900 -0.034 0.000 1.166 180 Y CA 1.750 59.801 58.100 -0.082 0.000 1.350 180 Y CB -0.321 38.097 38.460 -0.069 0.000 0.967 180 Y HN 0.686 nan 8.280 nan 0.000 0.568 181 E N -0.575 119.674 120.200 0.081 0.000 2.028 181 E HA -0.171 3.675 4.350 -0.841 0.000 0.190 181 E C 0.758 177.391 176.600 0.055 0.000 0.984 181 E CA 1.069 57.510 56.400 0.069 0.000 0.800 181 E CB -0.462 29.275 29.700 0.061 0.000 0.758 181 E HN 0.602 nan 8.360 nan 0.000 0.448 182 N N 0.672 119.400 118.700 0.046 0.000 2.841 182 N HA 0.133 4.368 4.740 -0.841 0.000 0.257 182 N C -2.185 173.363 175.510 0.064 0.000 1.396 182 N CA -1.578 51.510 53.050 0.063 0.000 0.823 182 N CB 1.529 40.070 38.487 0.090 0.000 1.162 182 N HN 0.043 nan 8.380 nan 0.000 0.503 183 P HA -0.088 nan 4.420 nan 0.000 0.216 183 P C 1.480 178.825 177.300 0.075 0.000 1.153 183 P CA 1.192 64.292 63.100 -0.000 0.000 0.848 183 P CB 0.218 31.877 31.700 -0.068 0.000 0.787 184 G N 0.832 109.664 108.800 0.053 0.000 2.491 184 G HA2 -0.286 3.170 3.960 -0.841 0.000 0.218 184 G HA3 -0.286 3.170 3.960 -0.841 0.000 0.218 184 G C 1.896 176.830 174.900 0.058 0.000 1.180 184 G CA 1.435 46.563 45.100 0.048 0.000 0.774 184 G HN 0.395 nan 8.290 nan 0.000 0.562 185 A N -0.108 122.768 122.820 0.093 0.000 1.969 185 A HA 0.155 3.970 4.320 -0.841 0.000 0.218 185 A C 2.158 179.709 177.584 -0.056 0.000 1.169 185 A CA 1.444 53.539 52.037 0.097 0.000 0.635 185 A CB -0.451 18.660 19.000 0.186 0.000 0.810 185 A HN 0.408 nan 8.150 nan 0.000 0.445 186 F N 1.296 121.187 119.950 -0.098 0.000 2.186 186 F HA -0.144 3.886 4.527 -0.829 0.000 0.299 186 F C 1.939 177.648 175.800 -0.152 0.000 1.090 186 F CA 1.838 59.767 58.000 -0.119 0.000 1.307 186 F CB -0.128 38.825 39.000 -0.078 0.000 1.019 186 F HN 0.195 nan 8.300 nan 0.000 0.489 187 N N 0.586 119.263 118.700 -0.037 0.000 2.142 187 N HA -0.141 4.094 4.740 -0.841 0.000 0.186 187 N C 1.806 177.191 175.510 -0.209 0.000 1.023 187 N CA 1.453 54.446 53.050 -0.095 0.000 0.852 187 N CB -0.431 38.060 38.487 0.007 0.000 0.998 187 N HN 0.465 nan 8.380 nan 0.000 0.424 188 E N 0.547 120.591 120.200 -0.261 0.000 2.072 188 E HA -0.046 3.799 4.350 -0.841 0.000 0.191 188 E C 1.888 178.079 176.600 -0.683 0.000 0.985 188 E CA 0.823 57.035 56.400 -0.314 0.000 0.801 188 E CB -0.046 29.575 29.700 -0.131 0.000 0.750 188 E HN 0.317 nan 8.360 nan 0.000 0.452 189 A N 1.286 123.391 122.820 -1.193 0.000 1.892 189 A HA -0.216 3.600 4.320 -0.841 0.000 0.218 189 A C 2.140 179.486 177.584 -0.397 0.000 1.188 189 A CA 1.218 52.643 52.037 -1.020 0.000 0.631 189 A CB -0.664 17.893 19.000 -0.739 0.000 0.822 189 A HN 0.173 nan 8.150 nan 0.000 0.447 190 L N -0.286 120.655 121.223 -0.471 0.000 2.042 190 L HA -0.163 3.673 4.340 -0.841 0.000 0.210 190 L C 2.358 179.119 176.870 -0.180 0.000 1.076 190 L CA 1.713 56.351 54.840 -0.336 0.000 0.749 190 L CB -0.480 41.362 42.059 -0.363 0.000 0.893 190 L HN 0.471 nan 8.230 nan 0.000 0.432 191 I N -1.529 118.961 120.570 -0.133 0.000 2.233 191 I HA -0.193 3.472 4.170 -0.841 0.000 0.243 191 I C 2.387 178.527 176.117 0.038 0.000 1.093 191 I CA 0.679 61.959 61.300 -0.033 0.000 1.380 191 I CB -0.393 37.620 38.000 0.021 0.000 1.067 191 I HN 0.192 nan 8.210 nan 0.000 0.413 192 E N 0.752 121.021 120.200 0.115 0.000 2.058 192 E HA -0.243 3.602 4.350 -0.841 0.000 0.194 192 E C 2.172 178.977 176.600 0.341 0.000 0.997 192 E CA 1.263 57.845 56.400 0.304 0.000 0.801 192 E CB -0.504 29.516 29.700 0.533 0.000 0.746 192 E HN 0.290 nan 8.360 nan 0.000 0.450 193 L N 0.608 121.949 121.223 0.197 0.000 1.990 193 L HA -0.147 3.689 4.340 -0.841 0.000 0.213 193 L C 2.246 179.051 176.870 -0.109 0.000 1.072 193 L CA 2.437 57.151 54.840 -0.211 0.000 0.755 193 L CB -0.962 40.813 42.059 -0.474 0.000 0.889 193 L HN 0.193 nan 8.230 nan 0.000 0.432 194 G N -1.838 106.915 108.800 -0.077 0.000 2.443 194 G HA2 -0.164 3.292 3.960 -0.841 0.000 0.219 194 G HA3 -0.164 3.292 3.960 -0.841 0.000 0.219 194 G C 1.510 176.401 174.900 -0.016 0.000 1.131 194 G CA 0.709 45.770 45.100 -0.065 0.000 0.775 194 G HN 0.628 nan 8.290 nan 0.000 0.547 195 A N -0.001 122.840 122.820 0.036 0.000 1.935 195 A HA 0.349 4.165 4.320 -0.841 0.000 0.214 195 A C 2.298 179.926 177.584 0.075 0.000 1.178 195 A CA 0.860 52.930 52.037 0.056 0.000 0.640 195 A CB -0.105 18.946 19.000 0.085 0.000 0.825 195 A HN 0.330 nan 8.150 nan 0.000 0.447 196 L N -1.537 119.763 121.223 0.129 0.000 2.349 196 L HA 0.070 3.906 4.340 -0.841 0.000 0.200 196 L C 2.143 179.071 176.870 0.096 0.000 1.064 196 L CA 0.407 55.336 54.840 0.149 0.000 0.821 196 L CB -0.426 41.803 42.059 0.284 0.000 1.027 196 L HN 0.176 nan 8.230 nan 0.000 0.476 197 V N -1.097 118.840 119.914 0.038 0.000 2.543 197 V HA -0.061 3.555 4.120 -0.841 0.000 0.232 197 V C 1.348 177.392 176.094 -0.084 0.000 1.087 197 V CA 0.365 62.627 62.300 -0.062 0.000 1.113 197 V CB 0.156 31.834 31.823 -0.241 0.000 0.779 197 V HN 0.440 nan 8.190 nan 0.000 0.495 198 C N 3.996 123.221 119.300 -0.125 0.000 3.585 198 C HA 0.300 4.255 4.460 -0.841 0.000 0.575 198 C C 1.414 176.368 174.990 -0.061 0.000 1.068 198 C CA -0.447 58.511 59.018 -0.100 0.000 1.113 198 C CB -2.620 25.043 27.740 -0.129 0.000 1.381 198 C HN 0.712 nan 8.230 nan 0.000 0.635 199 T N 1.876 116.407 114.554 -0.038 0.000 2.813 199 T HA 0.216 4.061 4.350 -0.841 0.000 0.297 199 T C -1.385 173.303 174.700 -0.019 0.000 1.036 199 T CA -1.007 61.080 62.100 -0.022 0.000 1.044 199 T CB 0.605 69.468 68.868 -0.009 0.000 0.993 199 T HN 0.228 nan 8.240 nan 0.000 0.535 200 P HA -0.063 nan 4.420 nan 0.000 0.213 200 P C 0.648 177.946 177.300 -0.004 0.000 1.170 200 P CA 0.790 63.883 63.100 -0.011 0.000 0.902 200 P CB 0.176 31.870 31.700 -0.011 0.000 0.789 201 R N -2.173 118.326 120.500 -0.002 0.000 2.598 201 R HA 0.703 4.538 4.340 -0.841 0.000 0.279 201 R C 0.399 176.701 176.300 0.004 0.000 0.984 201 R CA -0.091 56.011 56.100 0.003 0.000 0.999 201 R CB -0.424 29.878 30.300 0.004 0.000 1.114 201 R HN 0.286 nan 8.270 nan 0.000 0.493 202 R N 0.307 120.812 120.500 0.009 0.000 3.092 202 R HA -0.134 3.701 4.340 -0.841 0.000 0.245 202 R C -1.866 174.437 176.300 0.005 0.000 0.881 202 R CA 1.216 57.323 56.100 0.011 0.000 0.614 202 R CB -2.880 27.426 30.300 0.010 0.000 1.128 202 R HN 0.678 nan 8.270 nan 0.000 0.483 203 P HA 0.158 nan 4.420 nan 0.000 0.268 203 P C -0.504 176.785 177.300 -0.019 0.000 1.204 203 P CA 0.073 63.164 63.100 -0.014 0.000 0.768 203 P CB 1.310 33.001 31.700 -0.014 0.000 0.842 204 S N 2.355 118.032 115.700 -0.039 0.000 4.120 204 S HA 0.068 4.034 4.470 -0.841 0.000 0.196 204 S C 1.421 175.960 174.600 -0.101 0.000 1.447 204 S CA -0.561 57.611 58.200 -0.046 0.000 0.939 204 S CB -1.265 61.917 63.200 -0.030 0.000 1.496 204 S HN 0.498 nan 8.310 nan 0.000 0.460 205 C N 0.818 120.049 119.300 -0.115 0.000 2.413 205 C HA -0.099 3.856 4.460 -0.841 0.000 0.277 205 C C 2.464 177.241 174.990 -0.355 0.000 1.265 205 C CA 0.315 59.172 59.018 -0.268 0.000 1.752 205 C CB -1.372 26.222 27.740 -0.244 0.000 1.998 205 C HN 0.724 nan 8.230 nan 0.000 0.489 206 L N 0.950 122.059 121.223 -0.191 0.000 2.079 206 L HA -0.156 3.680 4.340 -0.841 0.000 0.210 206 L C 2.873 179.666 176.870 -0.129 0.000 1.081 206 L CA 1.896 56.651 54.840 -0.142 0.000 0.752 206 L CB -0.801 41.238 42.059 -0.032 0.000 0.896 206 L HN 0.503 nan 8.230 nan 0.000 0.433 207 L N -1.275 119.884 121.223 -0.106 0.000 2.529 207 L HA 0.100 3.936 4.340 -0.841 0.000 0.223 207 L C 1.537 178.335 176.870 -0.121 0.000 1.113 207 L CA 0.293 55.090 54.840 -0.072 0.000 0.861 207 L CB -1.243 40.805 42.059 -0.019 0.000 1.012 207 L HN 0.440 nan 8.230 nan 0.000 0.461 208 C N 1.639 120.814 119.300 -0.208 0.000 2.611 208 C HA 0.345 4.300 4.460 -0.841 0.000 0.416 208 C C 0.153 174.974 174.990 -0.282 0.000 1.366 208 C CA -0.046 58.789 59.018 -0.305 0.000 1.761 208 C CB 0.532 28.078 27.740 -0.323 0.000 2.619 208 C HN 0.573 nan 8.230 nan 0.000 0.606 209 P HA 0.020 nan 4.420 nan 0.000 0.245 209 P C 0.387 177.578 177.300 -0.182 0.000 1.212 209 P CA 1.114 64.074 63.100 -0.234 0.000 0.774 209 P CB -0.210 31.335 31.700 -0.258 0.000 0.999 210 V N -4.072 115.725 119.914 -0.195 0.000 3.172 210 V HA 0.205 3.821 4.120 -0.841 0.000 0.343 210 V C 2.136 178.294 176.094 0.106 0.000 1.429 210 V CA -0.227 62.068 62.300 -0.008 0.000 1.149 210 V CB -0.312 31.377 31.823 -0.223 0.000 1.106 210 V HN -0.050 nan 8.190 nan 0.000 0.526 211 Q N 2.095 121.851 119.800 -0.072 0.000 2.096 211 Q HA -0.192 3.643 4.340 -0.841 0.000 0.204 211 Q C 2.124 178.120 176.000 -0.006 0.000 0.982 211 Q CA 2.787 58.476 55.803 -0.190 0.000 0.850 211 Q CB -0.170 28.294 28.738 -0.457 0.000 0.901 211 Q HN 0.768 nan 8.270 nan 0.000 0.422 212 A N 0.312 123.136 122.820 0.007 0.000 1.958 212 A HA -0.216 3.600 4.320 -0.841 0.000 0.221 212 A C 1.368 178.883 177.584 -0.116 0.000 1.178 212 A CA 1.757 53.732 52.037 -0.103 0.000 0.642 212 A CB -0.909 17.905 19.000 -0.311 0.000 0.816 212 A HN 0.659 nan 8.150 nan 0.000 0.453 213 Y N -1.982 118.352 120.300 0.057 0.000 2.466 213 Y HA 0.236 4.283 4.550 -0.838 0.000 0.272 213 Y C 1.304 177.189 175.900 -0.026 0.000 1.169 213 Y CA -1.018 57.111 58.100 0.049 0.000 1.285 213 Y CB -1.045 37.496 38.460 0.136 0.000 1.078 213 Y HN 0.264 nan 8.280 nan 0.000 0.523 214 C N 2.430 121.824 119.300 0.157 0.000 2.442 214 C HA 0.122 4.078 4.460 -0.841 0.000 0.362 214 C C 1.638 176.699 174.990 0.117 0.000 1.242 214 C CA -0.250 58.818 59.018 0.084 0.000 1.741 214 C CB -0.533 27.254 27.740 0.079 0.000 2.378 214 C HN 0.631 nan 8.230 nan 0.000 0.549 215 Q N 3.800 123.632 119.800 0.053 0.000 2.119 215 Q HA -0.102 3.734 4.340 -0.841 0.000 0.201 215 Q C 2.329 178.369 176.000 0.067 0.000 0.972 215 Q CA 1.718 57.559 55.803 0.062 0.000 0.847 215 Q CB -0.050 28.724 28.738 0.059 0.000 0.903 215 Q HN 0.967 nan 8.270 nan 0.000 0.433 216 A N 0.616 123.482 122.820 0.076 0.000 1.933 216 A HA -0.196 3.620 4.320 -0.841 0.000 0.218 216 A C 1.837 179.480 177.584 0.098 0.000 1.175 216 A CA 1.093 53.175 52.037 0.075 0.000 0.628 216 A CB -0.660 18.385 19.000 0.074 0.000 0.814 216 A HN 0.444 nan 8.150 nan 0.000 0.444 217 F N 1.061 121.006 119.950 -0.009 0.000 2.084 217 F HA -0.004 4.022 4.527 -0.835 0.000 0.296 217 F C 2.519 178.315 175.800 -0.006 0.000 1.111 217 F CA 1.045 59.039 58.000 -0.010 0.000 1.224 217 F CB -0.725 38.267 39.000 -0.014 0.000 0.991 217 F HN 0.239 nan 8.300 nan 0.000 0.471 218 A N 0.052 122.817 122.820 -0.092 0.000 1.948 218 A HA -0.197 3.619 4.320 -0.841 0.000 0.220 218 A C 1.991 179.464 177.584 -0.185 0.000 1.177 218 A CA 2.176 54.103 52.037 -0.183 0.000 0.636 218 A CB -1.139 17.845 19.000 -0.026 0.000 0.815 218 A HN 0.441 nan 8.150 nan 0.000 0.449 219 E N -2.154 117.984 120.200 -0.103 0.000 2.442 219 E HA 0.323 4.168 4.350 -0.841 0.000 0.195 219 E C 1.294 177.840 176.600 -0.091 0.000 1.030 219 E CA 0.616 56.970 56.400 -0.076 0.000 0.869 219 E CB -0.383 29.302 29.700 -0.025 0.000 0.857 219 E HN 1.667 nan 8.360 nan 0.000 0.505 220 G N 0.606 109.330 108.800 -0.126 0.000 2.160 220 G HA2 -0.315 3.140 3.960 -0.841 0.000 0.244 220 G HA3 -0.315 3.140 3.960 -0.841 0.000 0.244 220 G C 0.867 175.750 174.900 -0.028 0.000 1.022 220 G CA 0.533 45.574 45.100 -0.099 0.000 0.741 220 G HN 0.988 nan 8.290 nan 0.000 0.508 221 V N -3.752 116.161 119.914 -0.002 0.000 3.276 221 V HA 0.729 4.345 4.120 -0.841 0.000 0.319 221 V C 2.247 178.363 176.094 0.036 0.000 1.427 221 V CA 0.912 63.222 62.300 0.017 0.000 1.102 221 V CB -0.064 31.770 31.823 0.017 0.000 1.020 221 V HN 1.297 nan 8.190 nan 0.000 0.456 222 A N 1.941 124.794 122.820 0.055 0.000 1.915 222 A HA -0.269 3.547 4.320 -0.841 0.000 0.220 222 A C 1.949 179.558 177.584 0.041 0.000 1.198 222 A CA 2.712 54.787 52.037 0.063 0.000 0.647 222 A CB -0.524 18.535 19.000 0.099 0.000 0.825 222 A HN 0.684 nan 8.150 nan 0.000 0.456 223 E N 0.278 120.500 120.200 0.037 0.000 2.347 223 E HA -0.071 3.775 4.350 -0.841 0.000 0.196 223 E C 1.497 178.111 176.600 0.023 0.000 1.008 223 E CA 0.978 57.394 56.400 0.026 0.000 0.852 223 E CB -0.118 29.596 29.700 0.024 0.000 0.783 223 E HN 0.616 nan 8.360 nan 0.000 0.505 224 E N -0.016 120.199 120.200 0.026 0.000 2.442 224 E HA 0.123 3.969 4.350 -0.841 0.000 0.195 224 E C 0.284 176.902 176.600 0.031 0.000 1.030 224 E CA 0.142 56.557 56.400 0.025 0.000 0.869 224 E CB 0.279 29.993 29.700 0.023 0.000 0.857 224 E HN 0.296 nan 8.360 nan 0.000 0.505 225 L N 2.233 123.477 121.223 0.035 0.000 2.344 225 L HA 0.345 4.181 4.340 -0.841 0.000 0.272 225 L C -2.100 174.789 176.870 0.033 0.000 1.035 225 L CA -2.000 52.867 54.840 0.044 0.000 0.807 225 L CB 1.560 43.653 42.059 0.057 0.000 1.237 225 L HN -0.139 nan 8.230 nan 0.000 0.442 226 P HA 0.219 nan 4.420 nan 0.000 0.281 226 P C -1.054 176.282 177.300 0.059 0.000 1.281 226 P CA -0.440 62.700 63.100 0.066 0.000 0.811 226 P CB 1.391 33.136 31.700 0.075 0.000 1.154 227 V N -0.790 119.167 119.914 0.072 0.000 2.509 227 V HA 0.648 4.264 4.120 -0.841 0.000 0.284 227 V C 0.683 176.808 176.094 0.052 0.000 1.047 227 V CA 0.059 62.391 62.300 0.054 0.000 0.952 227 V CB -0.036 31.817 31.823 0.049 0.000 0.988 227 V HN 0.980 nan 8.190 nan 0.000 0.469 228 K N 2.102 122.525 120.400 0.039 0.000 2.578 228 K HA 0.859 4.674 4.320 -0.841 0.000 0.269 228 K C -0.269 176.348 176.600 0.027 0.000 0.941 228 K CA -0.069 56.239 56.287 0.035 0.000 0.847 228 K CB 1.105 nan 32.500 nan 0.000 1.397 228 K HN 1.284 nan 8.250 nan 0.000 0.422 229 M N 0.398 120.013 119.600 0.025 0.000 1.670 229 M HA 0.751 4.727 4.480 -0.841 0.000 0.128 229 M C 1.002 177.315 176.300 0.022 0.000 1.161 229 M CA 1.471 56.784 55.300 0.022 0.000 0.589 229 M CB -1.233 31.379 32.600 0.021 0.000 0.915 229 M HN 2.254 nan 8.290 nan 0.000 0.298 235 K N 1.299 121.706 120.400 0.011 0.000 2.412 235 K HA 0.292 4.108 4.320 -0.841 0.000 0.281 235 K C -0.244 176.366 176.600 0.017 0.000 1.027 235 K CA -0.258 56.034 56.287 0.008 0.000 0.989 235 K CB 0.610 33.105 32.500 -0.007 0.000 0.935 235 K HN 0.717 nan 8.250 nan 0.000 0.475 236 Q N 2.691 122.514 119.800 0.039 0.000 2.243 236 Q HA 0.288 4.124 4.340 -0.841 0.000 0.252 236 Q C -0.969 175.078 176.000 0.078 0.000 0.909 236 Q CA -0.616 55.227 55.803 0.065 0.000 0.922 236 Q CB 2.049 30.821 28.738 0.058 0.000 1.215 236 Q HN 0.371 nan 8.270 nan 0.000 0.427 237 V N 4.717 124.712 119.914 0.136 0.000 2.488 237 V HA 0.276 3.892 4.120 -0.841 0.000 0.293 237 V C -2.420 173.733 176.094 0.099 0.000 1.027 237 V CA -1.860 60.525 62.300 0.142 0.000 0.862 237 V CB 1.922 33.889 31.823 0.241 0.000 1.008 237 V HN 0.603 nan 8.190 nan 0.000 0.428 238 P HA 0.348 nan 4.420 nan 0.000 0.276 238 P C -0.975 176.247 177.300 -0.131 0.000 1.243 238 P CA -0.199 62.878 63.100 -0.039 0.000 0.768 238 P CB 0.859 32.547 31.700 -0.020 0.000 0.856 239 L N 3.660 124.750 121.223 -0.221 0.000 2.406 239 L HA 0.708 4.543 4.340 -0.841 0.000 0.272 239 L C -0.848 175.884 176.870 -0.230 0.000 0.980 239 L CA -0.820 53.815 54.840 -0.342 0.000 0.831 239 L CB 1.472 43.077 42.059 -0.757 0.000 1.253 239 L HN 0.342 nan 8.230 nan 0.000 0.406 240 A N 5.107 127.859 122.820 -0.113 0.000 2.274 240 A HA 0.764 4.580 4.320 -0.841 0.000 0.309 240 A C -1.028 176.566 177.584 0.016 0.000 1.226 240 A CA -0.452 51.614 52.037 0.049 0.000 0.853 240 A CB 0.780 19.896 19.000 0.193 0.000 1.146 240 A HN 0.502 nan 8.150 nan 0.000 0.518 241 V N 1.549 121.466 119.914 0.006 0.000 2.555 241 V HA 0.740 4.356 4.120 -0.841 0.000 0.302 241 V C 0.354 176.472 176.094 0.040 0.000 1.038 241 V CA -0.420 61.871 62.300 -0.015 0.000 0.887 241 V CB 1.634 33.368 31.823 -0.149 0.000 0.991 241 V HN 1.155 nan 8.190 nan 0.000 0.434 242 A N 3.788 126.638 122.820 0.050 0.000 2.304 242 A HA 0.783 4.598 4.320 -0.841 0.000 0.314 242 A C -0.697 176.827 177.584 -0.099 0.000 1.187 242 A CA -0.509 51.531 52.037 0.005 0.000 0.810 242 A CB 1.358 20.381 19.000 0.037 0.000 1.183 242 A HN 0.736 nan 8.150 nan 0.000 0.487 243 V N 4.825 124.559 119.914 -0.301 0.000 2.270 243 V HA 0.213 3.828 4.120 -0.841 0.000 0.263 243 V C -0.444 175.481 176.094 -0.282 0.000 1.066 243 V CA -0.499 61.487 62.300 -0.522 0.000 0.857 243 V CB 0.389 31.502 31.823 -1.184 0.000 1.099 243 V HN 0.677 nan 8.190 nan 0.000 0.476 244 L N 4.251 125.427 121.223 -0.079 0.000 2.276 244 L HA 0.707 4.543 4.340 -0.841 0.000 0.286 244 L C 0.486 177.396 176.870 0.067 0.000 1.061 244 L CA 0.238 55.078 54.840 0.001 0.000 0.807 244 L CB 1.047 43.118 42.059 0.019 0.000 1.177 244 L HN 0.676 nan 8.230 nan 0.000 0.429 245 A N 3.147 126.025 122.820 0.097 0.000 2.350 245 A HA 0.583 4.399 4.320 -0.841 0.000 0.324 245 A C -0.136 177.501 177.584 0.090 0.000 1.118 245 A CA -0.628 51.499 52.037 0.151 0.000 0.783 245 A CB 1.100 20.246 19.000 0.243 0.000 1.236 245 A HN 0.630 nan 8.150 nan 0.000 0.457 246 D N 0.638 121.092 120.400 0.090 0.000 2.380 246 D HA 0.382 4.517 4.640 -0.841 0.000 0.254 246 D C 0.814 177.154 176.300 0.066 0.000 1.288 246 D CA 0.974 55.004 54.000 0.050 0.000 1.008 246 D CB 0.477 41.340 40.800 0.106 0.000 1.099 246 D HN 0.701 nan 8.370 nan 0.000 0.537 247 D N -0.437 119.997 120.400 0.057 0.000 2.598 247 D HA 0.427 4.563 4.640 -0.841 0.000 0.231 247 D C 0.376 176.717 176.300 0.068 0.000 1.127 247 D CA 0.651 54.685 54.000 0.057 0.000 1.126 247 D CB -1.443 39.388 40.800 0.052 0.000 1.124 247 D HN 0.598 nan 8.370 nan 0.000 0.485 248 E N -1.246 119.000 120.200 0.077 0.000 4.167 248 E HA 0.411 4.257 4.350 -0.841 0.000 0.171 248 E C 1.109 177.766 176.600 0.095 0.000 1.429 248 E CA 0.960 57.407 56.400 0.079 0.000 0.966 248 E CB -1.817 nan 29.700 nan 0.000 1.061 248 E HN 2.444 nan 8.360 nan 0.000 0.379 249 G N 0.631 109.505 108.800 0.122 0.000 2.350 249 G HA2 0.374 3.830 3.960 -0.841 0.000 0.085 249 G HA3 0.374 3.830 3.960 -0.841 0.000 0.085 249 G C 0.050 175.046 174.900 0.160 0.000 1.159 249 G CA 0.049 45.228 45.100 0.132 0.000 1.146 249 G HN 1.228 nan 8.290 nan 0.000 0.449 250 R N -0.175 120.411 120.500 0.144 0.000 2.705 250 R HA 0.323 4.158 4.340 -0.841 0.000 0.264 250 R C 0.475 176.873 176.300 0.163 0.000 0.988 250 R CA 0.947 57.134 56.100 0.144 0.000 1.103 250 R CB 0.237 30.624 30.300 0.145 0.000 0.950 250 R HN 1.176 nan 8.270 nan 0.000 0.427 251 V N 0.090 120.098 119.914 0.157 0.000 3.001 251 V HA 0.574 4.189 4.120 -0.841 0.000 0.314 251 V C -0.835 175.361 176.094 0.171 0.000 1.099 251 V CA -1.330 61.080 62.300 0.183 0.000 0.989 251 V CB 1.878 33.852 31.823 0.252 0.000 1.040 251 V HN 0.519 nan 8.190 nan 0.000 0.434 252 L N 4.313 125.654 121.223 0.196 0.000 2.292 252 L HA 0.782 4.617 4.340 -0.841 0.000 0.284 252 L C -0.270 176.801 176.870 0.334 0.000 1.065 252 L CA 0.062 55.041 54.840 0.231 0.000 0.806 252 L CB 0.802 42.979 42.059 0.196 0.000 1.175 252 L HN 0.862 nan 8.230 nan 0.000 0.431 253 I N 1.973 122.718 120.570 0.291 0.000 3.264 253 I HA 0.780 4.446 4.170 -0.841 0.000 0.315 253 I C -1.208 175.085 176.117 0.294 0.000 1.154 253 I CA -1.158 60.315 61.300 0.288 0.000 0.962 253 I CB 2.364 40.429 38.000 0.109 0.000 1.265 253 I HN 0.729 nan 8.210 nan 0.000 0.463 254 R N 0.853 121.482 120.500 0.215 0.000 2.680 254 R HA 0.536 4.371 4.340 -0.841 0.000 0.269 254 R C -1.632 174.490 176.300 -0.296 0.000 1.026 254 R CA -1.023 55.047 56.100 -0.051 0.000 0.889 254 R CB 1.759 31.725 30.300 -0.557 0.000 1.241 254 R HN 0.470 nan 8.270 nan 0.000 0.463 255 K N 2.280 122.163 120.400 -0.863 0.000 2.262 255 K HA 0.267 4.083 4.320 -0.841 0.000 0.282 255 K C -0.303 175.877 176.600 -0.701 0.000 1.066 255 K CA -0.483 54.962 56.287 -1.403 0.000 0.901 255 K CB 0.553 32.014 32.500 -1.731 0.000 1.089 255 K HN 0.644 nan 8.250 nan 0.000 0.476 256 R N 2.376 122.548 120.500 -0.545 0.000 2.861 256 R HA 0.001 3.837 4.340 -0.841 0.000 0.268 256 R C 0.300 176.438 176.300 -0.271 0.000 1.027 256 R CA 0.122 56.033 56.100 -0.316 0.000 1.163 256 R CB 0.209 30.378 30.300 -0.219 0.000 1.060 256 R HN 0.773 nan 8.270 nan 0.000 0.483 257 D N 0.305 120.601 120.400 -0.173 0.000 2.419 257 D HA -0.036 4.099 4.640 -0.841 0.000 0.236 257 D C 0.890 177.115 176.300 -0.124 0.000 1.165 257 D CA 1.008 54.929 54.000 -0.132 0.000 0.882 257 D CB 0.774 41.525 40.800 -0.081 0.000 1.201 257 D HN 0.570 nan 8.370 nan 0.000 0.443 258 S N 1.447 117.082 115.700 -0.108 0.000 2.607 258 S HA 0.126 4.091 4.470 -0.841 0.000 0.224 258 S C 0.766 175.328 174.600 -0.063 0.000 0.969 258 S CA 0.916 59.062 58.200 -0.091 0.000 0.927 258 S CB -0.532 62.620 63.200 -0.081 0.000 0.772 258 S HN 0.575 nan 8.310 nan 0.000 0.533 259 T N -2.944 111.578 114.554 -0.053 0.000 2.916 259 T HA 0.712 4.558 4.350 -0.841 0.000 0.298 259 T C 0.182 174.868 174.700 -0.024 0.000 1.031 259 T CA -0.147 61.931 62.100 -0.037 0.000 0.993 259 T CB 1.379 70.227 68.868 -0.035 0.000 1.045 259 T HN 1.609 nan 8.240 nan 0.000 0.454 260 G N 1.524 110.315 108.800 -0.015 0.000 2.482 260 G HA2 0.106 3.562 3.960 -0.841 0.000 0.214 260 G HA3 0.106 3.562 3.960 -0.841 0.000 0.214 260 G C -0.723 174.192 174.900 0.026 0.000 1.271 260 G CA -0.534 44.567 45.100 0.002 0.000 0.944 260 G HN 1.250 nan 8.290 nan 0.000 0.568 261 L N 1.235 122.487 121.223 0.047 0.000 2.525 261 L HA 0.445 4.280 4.340 -0.841 0.000 0.278 261 L C 1.618 178.543 176.870 0.092 0.000 1.218 261 L CA 1.165 56.051 54.840 0.077 0.000 0.878 261 L CB -0.147 41.934 42.059 0.036 0.000 1.127 261 L HN 1.133 nan 8.230 nan 0.000 0.492 262 L N 4.212 125.529 121.223 0.157 0.000 3.936 262 L HA -0.292 3.544 4.340 -0.841 0.000 0.453 262 L C 0.934 177.807 176.870 0.005 0.000 1.158 262 L CA 0.380 55.295 54.840 0.126 0.000 0.831 262 L CB -1.855 40.273 42.059 0.114 0.000 1.746 262 L HN 0.894 nan 8.230 nan 0.000 0.912 263 A N 0.660 123.489 122.820 0.015 0.000 2.584 263 A HA 0.192 4.008 4.320 -0.841 0.000 0.239 263 A C 1.487 179.009 177.584 -0.104 0.000 1.043 263 A CA 0.818 52.827 52.037 -0.047 0.000 0.756 263 A CB -0.055 18.929 19.000 -0.027 0.000 0.963 263 A HN 0.740 nan 8.150 nan 0.000 0.511 264 N N -1.243 117.352 118.700 -0.175 0.000 2.863 264 N HA -0.161 4.074 4.740 -0.841 0.000 0.245 264 N C -0.533 174.766 175.510 -0.351 0.000 1.001 264 N CA 1.518 54.417 53.050 -0.252 0.000 0.901 264 N CB -1.632 36.764 38.487 -0.153 0.000 1.124 264 N HN 0.556 nan 8.380 nan 0.000 0.582 265 L N -0.324 120.700 121.223 -0.333 0.000 2.399 265 L HA 0.467 4.302 4.340 -0.841 0.000 0.265 265 L C 0.745 177.317 176.870 -0.496 0.000 1.089 265 L CA -0.322 54.306 54.840 -0.354 0.000 0.802 265 L CB 0.321 42.185 42.059 -0.324 0.000 1.180 265 L HN 0.052 nan 8.230 nan 0.000 0.454 266 W N 1.179 122.227 121.300 -0.421 0.000 2.283 266 W HA 0.562 4.717 4.660 -0.842 0.000 0.341 266 W C 0.140 176.337 176.519 -0.537 0.000 1.206 266 W CA -0.115 56.893 57.345 -0.561 0.000 1.294 266 W CB 0.613 29.548 29.460 -0.875 0.000 1.154 266 W HN 0.527 nan 8.180 nan 0.000 0.613 267 E N 0.121 120.272 120.200 -0.082 0.000 2.429 267 E HA 0.360 4.205 4.350 -0.841 0.000 0.280 267 E C -1.819 174.928 176.600 0.245 0.000 1.068 267 E CA -0.955 55.479 56.400 0.055 0.000 0.837 267 E CB 0.865 30.401 29.700 -0.273 0.000 1.357 267 E HN 0.266 nan 8.360 nan 0.000 0.455 268 F N 0.940 121.311 119.950 0.702 0.000 2.412 268 F HA 0.331 4.354 4.527 -0.841 0.000 0.348 268 F C -1.862 174.117 175.800 0.298 0.000 1.102 268 F CA -2.030 56.200 58.000 0.384 0.000 1.196 268 F CB 0.931 40.062 39.000 0.219 0.000 1.144 268 F HN 0.187 nan 8.300 nan 0.000 0.541 269 P HA -0.052 nan 4.420 nan 0.000 0.261 269 P C -0.714 176.718 177.300 0.220 0.000 1.165 269 P CA 0.496 63.781 63.100 0.309 0.000 0.759 269 P CB 0.517 32.437 31.700 0.367 0.000 0.772 270 S N 2.252 118.043 115.700 0.152 0.000 2.688 270 S HA 0.765 4.731 4.470 -0.841 0.000 0.275 270 S C -1.326 173.283 174.600 0.014 0.000 1.175 270 S CA -0.708 57.528 58.200 0.061 0.000 0.818 270 S CB 1.602 64.812 63.200 0.017 0.000 1.157 270 S HN 0.584 nan 8.310 nan 0.000 0.482 271 C N 0.278 119.552 119.300 -0.042 0.000 3.082 271 C HA 0.830 4.786 4.460 -0.841 0.000 0.324 271 C C -0.355 174.582 174.990 -0.088 0.000 1.210 271 C CA 0.656 59.647 59.018 -0.044 0.000 1.366 271 C CB 0.670 28.397 27.740 -0.022 0.000 1.756 271 C HN 1.303 nan 8.230 nan 0.000 0.485 272 E N 1.676 121.834 120.200 -0.070 0.000 1.924 272 E HA 0.363 4.208 4.350 -0.841 0.000 0.261 272 E C 1.130 177.705 176.600 -0.042 0.000 1.088 272 E CA 0.307 56.663 56.400 -0.073 0.000 0.909 272 E CB 0.342 30.024 29.700 -0.030 0.000 1.112 272 E HN 1.106 nan 8.360 nan 0.000 0.425 273 T N -1.515 113.012 114.554 -0.046 0.000 2.778 273 T HA -0.098 3.748 4.350 -0.841 0.000 0.269 273 T C 1.674 176.364 174.700 -0.016 0.000 1.050 273 T CA 2.244 64.327 62.100 -0.027 0.000 1.137 273 T CB -0.992 67.864 68.868 -0.020 0.000 0.860 273 T HN 1.722 nan 8.240 nan 0.000 0.468 274 D N 0.040 120.431 120.400 -0.014 0.000 2.955 274 D HA 0.078 4.214 4.640 -0.841 0.000 0.226 274 D C 1.132 177.432 176.300 0.000 0.000 1.178 274 D CA 1.810 55.809 54.000 -0.001 0.000 0.808 274 D CB -1.872 38.929 40.800 0.001 0.000 1.099 274 D HN 1.368 nan 8.370 nan 0.000 0.421 275 G N -2.919 105.880 108.800 -0.002 0.000 2.725 275 G HA2 0.762 4.217 3.960 -0.841 0.000 0.098 275 G HA3 0.762 4.217 3.960 -0.841 0.000 0.098 275 G C 0.330 175.230 174.900 0.002 0.000 1.188 275 G CA 1.148 46.248 45.100 0.001 0.000 1.237 275 G HN 1.642 nan 8.290 nan 0.000 0.596 276 A N -0.247 122.573 122.820 0.000 0.000 2.643 276 A HA 0.625 4.440 4.320 -0.841 0.000 0.295 276 A C 1.206 178.786 177.584 -0.006 0.000 1.065 276 A CA 1.567 53.606 52.037 0.004 0.000 0.986 276 A CB -0.743 nan 19.000 nan 0.000 1.212 276 A HN 1.198 nan 8.150 nan 0.000 0.516 277 D N 0.122 120.512 120.400 -0.017 0.000 2.127 277 D HA 0.230 4.365 4.640 -0.841 0.000 0.190 277 D C 1.906 178.169 176.300 -0.060 0.000 1.000 277 D CA 2.340 56.318 54.000 -0.037 0.000 0.839 277 D CB -0.760 nan 40.800 nan 0.000 0.955 277 D HN 1.959 nan 8.370 nan 0.000 0.446 278 G N -1.766 107.001 108.800 -0.056 0.000 2.498 278 G HA2 0.111 3.567 3.960 -0.841 0.000 0.245 278 G HA3 0.111 3.567 3.960 -0.841 0.000 0.245 278 G C 1.467 176.141 174.900 -0.377 0.000 1.204 278 G CA 1.955 46.988 45.100 -0.111 0.000 0.933 278 G HN 1.460 nan 8.290 nan 0.000 0.574 279 K N -0.522 119.496 120.400 -0.636 0.000 2.209 279 K HA 0.259 4.074 4.320 -0.841 0.000 0.204 279 K C 2.861 179.243 176.600 -0.363 0.000 1.048 279 K CA 2.850 58.690 56.287 -0.746 0.000 0.940 279 K CB -1.494 30.620 32.500 -0.643 0.000 0.729 279 K HN 1.905 nan 8.250 nan 0.000 0.451 280 E N 0.624 120.682 120.200 -0.237 0.000 2.051 280 E HA -0.133 3.713 4.350 -0.841 0.000 0.192 280 E C 2.529 179.052 176.600 -0.128 0.000 0.991 280 E CA 2.339 58.651 56.400 -0.147 0.000 0.799 280 E CB -1.320 28.319 29.700 -0.102 0.000 0.748 280 E HN 0.788 nan 8.360 nan 0.000 0.449 281 K N 0.108 120.432 120.400 -0.127 0.000 2.044 281 K HA -0.015 3.800 4.320 -0.841 0.000 0.210 281 K C 2.348 178.895 176.600 -0.088 0.000 1.049 281 K CA 1.744 57.978 56.287 -0.090 0.000 0.927 281 K CB -0.956 31.498 32.500 -0.075 0.000 0.713 281 K HN 0.277 nan 8.250 nan 0.000 0.443 282 L N 1.296 122.439 121.223 -0.133 0.000 2.044 282 L HA -0.020 3.815 4.340 -0.841 0.000 0.205 282 L C 2.551 179.364 176.870 -0.094 0.000 1.075 282 L CA 1.839 56.617 54.840 -0.104 0.000 0.747 282 L CB -0.680 41.293 42.059 -0.144 0.000 0.903 282 L HN 0.526 nan 8.230 nan 0.000 0.435 283 E N -1.135 118.986 120.200 -0.131 0.000 2.160 283 E HA -0.298 3.547 4.350 -0.841 0.000 0.195 283 E C 2.181 178.737 176.600 -0.073 0.000 0.991 283 E CA 1.376 57.714 56.400 -0.102 0.000 0.810 283 E CB -0.051 29.580 29.700 -0.114 0.000 0.742 283 E HN 0.432 nan 8.360 nan 0.000 0.466 284 Q N 0.711 120.471 119.800 -0.067 0.000 1.994 284 Q HA -0.131 3.705 4.340 -0.841 0.000 0.198 284 Q C 2.093 178.074 176.000 -0.031 0.000 0.976 284 Q CA 1.496 57.271 55.803 -0.046 0.000 0.828 284 Q CB -0.456 28.256 28.738 -0.042 0.000 0.894 284 Q HN 0.529 nan 8.270 nan 0.000 0.432 285 M N 0.008 119.596 119.600 -0.020 0.000 2.252 285 M HA -0.196 3.780 4.480 -0.841 0.000 0.257 285 M C 1.870 178.170 176.300 -0.000 0.000 1.077 285 M CA 1.876 57.182 55.300 0.010 0.000 1.066 285 M CB -0.329 32.292 32.600 0.035 0.000 1.380 285 M HN 0.361 nan 8.290 nan 0.000 0.412 286 V N 0.539 120.430 119.914 -0.037 0.000 2.380 286 V HA -0.201 3.415 4.120 -0.841 0.000 0.251 286 V C 1.756 177.799 176.094 -0.085 0.000 1.063 286 V CA 1.655 63.906 62.300 -0.083 0.000 1.055 286 V CB -1.787 29.988 31.823 -0.079 0.000 0.657 286 V HN 0.681 nan 8.190 nan 0.000 0.455 293 Q N 0.197 119.971 119.800 -0.043 0.000 2.370 293 Q HA 1.085 4.920 4.340 -0.841 0.000 0.186 293 Q C 0.621 176.587 176.000 -0.056 0.000 1.093 293 Q CA 1.072 56.844 55.803 -0.051 0.000 1.142 293 Q CB 1.244 nan 28.738 nan 0.000 1.175 293 Q HN 2.791 nan 8.270 nan 0.000 0.625 294 V N -4.352 115.530 119.914 -0.053 0.000 3.312 294 V HA 0.781 4.396 4.120 -0.841 0.000 0.281 294 V C -0.763 175.302 176.094 -0.049 0.000 1.716 294 V CA 0.024 62.294 62.300 -0.050 0.000 1.040 294 V CB 0.762 nan 31.823 nan 0.000 1.214 294 V HN 1.615 nan 8.190 nan 0.000 0.479 295 E N 0.620 120.794 120.200 -0.042 0.000 2.340 295 E HA 0.868 4.713 4.350 -0.841 0.000 0.273 295 E C -1.524 175.050 176.600 -0.043 0.000 0.891 295 E CA -0.503 55.869 56.400 -0.047 0.000 0.757 295 E CB 2.024 31.703 29.700 -0.035 0.000 1.231 295 E HN 1.426 nan 8.360 nan 0.000 0.439 296 L N 1.247 122.430 121.223 -0.067 0.000 2.331 296 L HA 0.860 4.696 4.340 -0.841 0.000 0.275 296 L C 1.307 178.163 176.870 -0.023 0.000 1.022 296 L CA -0.511 54.297 54.840 -0.053 0.000 0.812 296 L CB 1.898 43.884 42.059 -0.121 0.000 1.257 296 L HN 1.013 nan 8.230 nan 0.000 0.435 297 T N -0.098 114.473 114.554 0.029 0.000 2.891 297 T HA 0.571 4.416 4.350 -0.841 0.000 0.294 297 T C 0.353 175.118 174.700 0.108 0.000 1.065 297 T CA 0.093 62.226 62.100 0.055 0.000 0.936 297 T CB 0.199 69.109 68.868 0.070 0.000 1.415 297 T HN 0.655 nan 8.240 nan 0.000 0.572 298 E N 0.971 121.229 120.200 0.097 0.000 2.404 298 E HA 0.453 4.298 4.350 -0.841 0.000 0.261 298 E C -2.386 174.259 176.600 0.075 0.000 1.074 298 E CA -1.480 54.992 56.400 0.120 0.000 0.917 298 E CB -1.347 nan 29.700 nan 0.000 0.965 298 E HN 0.641 nan 8.360 nan 0.000 0.433 299 P HA 0.123 nan 4.420 nan 0.000 0.270 299 P C 0.688 177.791 177.300 -0.328 0.000 1.216 299 P CA 1.311 64.204 63.100 -0.346 0.000 0.788 299 P CB 0.549 32.017 31.700 -0.386 0.000 0.883 300 I N -0.835 119.470 120.570 -0.443 0.000 3.883 300 I HA 0.570 4.235 4.170 -0.841 0.000 0.305 300 I C 0.862 176.819 176.117 -0.266 0.000 1.247 300 I CA 1.490 62.498 61.300 -0.487 0.000 1.350 300 I CB -0.824 nan 38.000 nan 0.000 1.194 300 I HN 0.475 nan 8.210 nan 0.000 0.441 301 V N -1.265 118.517 119.914 -0.221 0.000 3.121 301 V HA 0.645 4.260 4.120 -0.841 0.000 0.263 301 V C -0.804 175.250 176.094 -0.067 0.000 1.795 301 V CA -0.213 62.039 62.300 -0.079 0.000 0.979 301 V CB 0.821 32.654 31.823 0.016 0.000 1.335 301 V HN 0.286 nan 8.190 nan 0.000 0.462 302 S N 1.954 117.657 115.700 0.006 0.000 2.557 302 S HA 1.009 4.974 4.470 -0.841 0.000 0.291 302 S C -0.901 173.775 174.600 0.126 0.000 1.116 302 S CA -0.235 57.941 58.200 -0.040 0.000 0.992 302 S CB 1.188 64.331 63.200 -0.094 0.000 1.028 302 S HN 1.930 nan 8.310 nan 0.000 0.484 303 F N 0.121 120.070 119.950 -0.001 0.000 2.715 303 F HA 0.745 4.768 4.527 -0.841 0.000 0.318 303 F C -0.581 175.284 175.800 0.108 0.000 1.141 303 F CA -1.180 56.850 58.000 0.050 0.000 0.950 303 F CB 0.860 39.895 39.000 0.058 0.000 1.374 303 F HN 0.335 nan 8.300 nan 0.000 0.477 304 E N -0.374 120.021 120.200 0.325 0.000 2.212 304 E HA 0.389 4.235 4.350 -0.841 0.000 0.270 304 E C -1.794 175.077 176.600 0.452 0.000 0.956 304 E CA -0.992 55.570 56.400 0.270 0.000 0.825 304 E CB 1.948 31.766 29.700 0.197 0.000 1.167 304 E HN 0.709 nan 8.360 nan 0.000 0.400 305 H N 0.196 119.447 119.070 0.301 0.000 3.018 305 H HA 0.482 4.533 4.556 -0.841 0.000 0.334 305 H C -1.612 173.822 175.328 0.176 0.000 0.983 305 H CA -0.358 55.848 56.048 0.264 0.000 1.363 305 H CB 1.099 31.085 29.762 0.373 0.000 1.668 305 H HN 0.547 nan 8.280 nan 0.000 0.513 306 A N 4.398 127.032 122.820 -0.310 0.000 2.303 306 A HA 0.635 4.450 4.320 -0.841 0.000 0.317 306 A C -1.196 176.145 177.584 -0.404 0.000 1.149 306 A CA -0.286 51.650 52.037 -0.169 0.000 0.822 306 A CB 0.243 19.188 19.000 -0.092 0.000 1.131 306 A HN 0.479 nan 8.150 nan 0.000 0.493 307 F N -0.083 119.758 119.950 -0.182 0.000 2.671 307 F HA 0.448 4.471 4.527 -0.840 0.000 0.373 307 F C 1.700 177.497 175.800 -0.005 0.000 1.122 307 F CA -0.360 57.578 58.000 -0.103 0.000 1.082 307 F CB 1.212 40.129 39.000 -0.138 0.000 1.399 307 F HN 0.492 nan 8.300 nan 0.000 0.509 308 S N -0.555 115.357 115.700 0.353 0.000 2.387 308 S HA -0.145 3.820 4.470 -0.841 0.000 0.226 308 S C 1.309 176.087 174.600 0.295 0.000 1.026 308 S CA 1.392 59.758 58.200 0.276 0.000 0.972 308 S CB -0.464 62.932 63.200 0.326 0.000 0.814 308 S HN 0.690 nan 8.310 nan 0.000 0.477 309 H N 0.051 119.194 119.070 0.122 0.000 2.592 309 H HA 0.589 4.640 4.556 -0.841 0.000 0.279 309 H C -0.133 175.216 175.328 0.034 0.000 1.089 309 H CA -0.589 55.497 56.048 0.062 0.000 1.150 309 H CB -0.515 29.270 29.762 0.037 0.000 1.575 309 H HN 0.364 nan 8.280 nan 0.000 0.547 310 L N -2.701 118.394 121.223 -0.213 0.000 2.947 310 L HA 0.666 4.502 4.340 -0.841 0.000 0.267 310 L C -1.892 174.973 176.870 -0.009 0.000 1.004 310 L CA -1.251 53.460 54.840 -0.215 0.000 0.937 310 L CB 1.913 43.674 42.059 -0.496 0.000 1.496 310 L HN -0.227 nan 8.230 nan 0.000 0.409 311 V N 0.542 120.492 119.914 0.060 0.000 2.531 311 V HA 0.513 4.128 4.120 -0.841 0.000 0.301 311 V C -1.263 175.034 176.094 0.338 0.000 1.034 311 V CA -0.104 62.317 62.300 0.203 0.000 0.865 311 V CB 1.919 33.831 31.823 0.148 0.000 0.995 311 V HN 0.708 nan 8.190 nan 0.000 0.424 312 W N 3.376 124.832 121.300 0.261 0.000 2.331 312 W HA 0.533 4.690 4.660 -0.839 0.000 0.306 312 W C 0.262 176.827 176.519 0.077 0.000 1.162 312 W CA -1.099 56.353 57.345 0.179 0.000 1.232 312 W CB 0.945 30.598 29.460 0.321 0.000 1.235 312 W HN 0.547 nan 8.180 nan 0.000 0.479 313 Q N 3.728 123.635 119.800 0.177 0.000 2.509 313 Q HA 0.290 4.126 4.340 -0.841 0.000 0.230 313 Q C -0.509 175.408 176.000 -0.138 0.000 1.089 313 Q CA -0.684 55.130 55.803 0.019 0.000 0.901 313 Q CB 0.629 29.382 28.738 0.025 0.000 1.208 313 Q HN 0.183 nan 8.270 nan 0.000 0.529 314 L N 1.396 122.423 121.223 -0.326 0.000 2.436 314 L HA 0.395 4.230 4.340 -0.841 0.000 0.265 314 L C 0.324 176.907 176.870 -0.479 0.000 1.168 314 L CA 0.388 54.915 54.840 -0.522 0.000 0.815 314 L CB 1.154 42.660 42.059 -0.920 0.000 1.109 314 L HN 0.358 nan 8.230 nan 0.000 0.462 315 T N 1.752 116.066 114.554 -0.400 0.000 3.050 315 T HA 0.600 4.445 4.350 -0.841 0.000 0.310 315 T C -0.315 174.056 174.700 -0.548 0.000 0.978 315 T CA -0.549 61.283 62.100 -0.446 0.000 1.013 315 T CB 1.224 69.848 68.868 -0.407 0.000 1.000 315 T HN 0.552 nan 8.240 nan 0.000 0.447 316 V N 3.636 123.246 119.914 -0.507 0.000 2.461 316 V HA 0.805 4.420 4.120 -0.841 0.000 0.275 316 V C -0.634 175.083 176.094 -0.627 0.000 1.047 316 V CA -0.239 61.800 62.300 -0.434 0.000 0.955 316 V CB 0.233 31.895 31.823 -0.267 0.000 0.988 316 V HN 0.808 nan 8.190 nan 0.000 0.471 317 F N 6.144 125.960 119.950 -0.224 0.000 2.403 317 F HA 0.554 4.577 4.527 -0.841 0.000 0.355 317 F C -2.102 173.546 175.800 -0.254 0.000 1.119 317 F CA -2.555 55.316 58.000 -0.214 0.000 1.007 317 F CB 1.831 40.740 39.000 -0.151 0.000 1.194 317 F HN 0.377 nan 8.300 nan 0.000 0.443 318 P HA 0.425 nan 4.420 nan 0.000 0.272 318 P C -0.217 177.067 177.300 -0.027 0.000 1.240 318 P CA -0.248 62.763 63.100 -0.147 0.000 0.791 318 P CB 0.940 32.487 31.700 -0.255 0.000 0.978 319 G N -1.493 107.310 108.800 0.005 0.000 2.579 319 G HA2 0.615 4.070 3.960 -0.841 0.000 0.292 319 G HA3 0.615 4.070 3.960 -0.841 0.000 0.292 319 G C -1.745 173.179 174.900 0.040 0.000 1.484 319 G CA -0.633 44.477 45.100 0.018 0.000 0.813 319 G HN 0.485 nan 8.290 nan 0.000 0.515 320 R N -0.094 120.423 120.500 0.028 0.000 2.445 320 R HA 0.861 4.697 4.340 -0.841 0.000 0.308 320 R C -0.809 175.479 176.300 -0.020 0.000 0.961 320 R CA -0.733 55.382 56.100 0.023 0.000 0.862 320 R CB 1.552 31.871 30.300 0.031 0.000 1.144 320 R HN 1.383 nan 8.270 nan 0.000 0.447 321 L N 1.783 122.978 121.223 -0.047 0.000 2.325 321 L HA 0.874 4.710 4.340 -0.841 0.000 0.279 321 L C -0.142 176.624 176.870 -0.173 0.000 1.054 321 L CA -0.845 53.922 54.840 -0.122 0.000 0.804 321 L CB 1.702 43.660 42.059 -0.168 0.000 1.200 321 L HN 0.873 nan 8.230 nan 0.000 0.436 322 V N 3.640 123.444 119.914 -0.183 0.000 2.447 322 V HA 0.372 3.987 4.120 -0.841 0.000 0.292 322 V C -0.530 175.482 176.094 -0.137 0.000 1.021 322 V CA -0.770 61.445 62.300 -0.140 0.000 0.850 322 V CB 1.042 32.832 31.823 -0.054 0.000 1.005 322 V HN 0.774 nan 8.190 nan 0.000 0.426 323 H N 4.453 123.530 119.070 0.011 0.000 3.026 323 H HA 0.380 4.431 4.556 -0.841 0.000 0.289 323 H C 1.057 176.387 175.328 0.005 0.000 1.022 323 H CA 0.954 57.007 56.048 0.008 0.000 1.477 323 H CB 1.527 31.298 29.762 0.016 0.000 1.510 323 H HN 0.847 nan 8.280 nan 0.000 0.535 324 G N 1.878 110.752 108.800 0.122 0.000 3.342 324 G HA2 0.378 3.834 3.960 -0.841 0.000 0.252 324 G HA3 0.378 3.834 3.960 -0.841 0.000 0.252 324 G C 0.525 175.459 174.900 0.056 0.000 1.011 324 G CA 0.397 45.536 45.100 0.066 0.000 0.869 324 G HN 0.861 nan 8.290 nan 0.000 0.514 325 G N -0.216 108.630 108.800 0.077 0.000 2.495 325 G HA2 0.551 4.006 3.960 -0.841 0.000 0.294 325 G HA3 0.551 4.006 3.960 -0.841 0.000 0.294 325 G C -3.224 171.706 174.900 0.049 0.000 1.397 325 G CA -0.715 44.414 45.100 0.048 0.000 0.790 325 G HN 0.051 nan 8.290 nan 0.000 0.486 326 P HA 0.435 nan 4.420 nan 0.000 0.277 326 P C -0.055 177.274 177.300 0.049 0.000 1.240 326 P CA -0.556 62.558 63.100 0.023 0.000 0.798 326 P CB 1.394 33.106 31.700 0.021 0.000 0.979 327 V N -1.743 118.206 119.914 0.060 0.000 2.356 327 V HA 0.649 4.265 4.120 -0.841 0.000 0.258 327 V C 0.348 176.513 176.094 0.119 0.000 1.065 327 V CA -0.243 62.118 62.300 0.102 0.000 0.935 327 V CB -0.590 31.311 31.823 0.129 0.000 1.061 327 V HN 0.690 nan 8.190 nan 0.000 0.484 328 E N 2.803 123.082 120.200 0.131 0.000 2.762 328 E HA 0.807 4.653 4.350 -0.841 0.000 0.193 328 E C 0.749 177.467 176.600 0.196 0.000 0.700 328 E CA 0.802 57.283 56.400 0.135 0.000 1.196 328 E CB -0.522 29.233 29.700 0.092 0.000 1.804 328 E HN 2.083 nan 8.360 nan 0.000 0.381 329 E N -1.223 119.066 120.200 0.148 0.000 3.374 329 E HA -0.220 3.625 4.350 -0.841 0.000 0.319 329 E C -0.998 175.661 176.600 0.099 0.000 1.492 329 E CA 1.812 58.295 56.400 0.140 0.000 1.899 329 E CB -3.012 nan 29.700 nan 0.000 1.894 329 E HN 0.622 nan 8.360 nan 0.000 0.484 330 P HA 0.206 nan 4.420 nan 0.000 0.221 330 P C 0.275 177.526 177.300 -0.082 0.000 1.155 330 P CA 1.014 64.027 63.100 -0.146 0.000 0.812 330 P CB -0.070 31.428 31.700 -0.337 0.000 0.801 331 Y N 0.401 120.758 120.300 0.094 0.000 2.709 331 Y HA 0.118 4.164 4.550 -0.840 0.000 0.348 331 Y C 1.312 177.322 175.900 0.182 0.000 1.267 331 Y CA 0.594 58.781 58.100 0.145 0.000 1.486 331 Y CB 0.164 38.688 38.460 0.107 0.000 1.356 331 Y HN -0.173 nan 8.280 nan 0.000 0.639 332 R N 1.818 122.523 120.500 0.340 0.000 2.572 332 R HA 0.361 4.197 4.340 -0.841 0.000 0.273 332 R C -2.247 174.122 176.300 0.114 0.000 1.168 332 R CA -0.874 55.346 56.100 0.201 0.000 1.021 332 R CB 0.710 31.111 30.300 0.169 0.000 1.249 332 R HN 0.637 nan 8.270 nan 0.000 0.423 333 L N 3.497 124.788 121.223 0.112 0.000 2.416 333 L HA 0.650 4.485 4.340 -0.841 0.000 0.272 333 L C -0.848 176.044 176.870 0.036 0.000 1.161 333 L CA 0.631 55.533 54.840 0.105 0.000 0.845 333 L CB 1.304 43.447 42.059 0.141 0.000 1.119 333 L HN 0.764 nan 8.230 nan 0.000 0.464 334 A N 6.401 129.232 122.820 0.018 0.000 2.381 334 A HA 0.778 4.593 4.320 -0.841 0.000 0.299 334 A C -2.745 174.864 177.584 0.041 0.000 1.049 334 A CA -1.492 50.537 52.037 -0.014 0.000 0.715 334 A CB 1.063 19.939 19.000 -0.207 0.000 1.222 334 A HN 0.574 nan 8.150 nan 0.000 0.428 335 P HA 0.105 nan 4.420 nan 0.000 0.271 335 P C 0.859 178.199 177.300 0.066 0.000 1.218 335 P CA -0.056 63.091 63.100 0.079 0.000 0.780 335 P CB 0.838 32.582 31.700 0.073 0.000 0.901 336 E N 2.555 122.814 120.200 0.098 0.000 2.049 336 E HA -0.292 3.554 4.350 -0.841 0.000 0.198 336 E C 0.985 177.619 176.600 0.057 0.000 1.007 336 E CA 1.762 58.217 56.400 0.092 0.000 0.809 336 E CB -0.244 29.601 29.700 0.242 0.000 0.749 336 E HN 0.536 nan 8.360 nan 0.000 0.450 337 D N -0.337 120.112 120.400 0.082 0.000 2.403 337 D HA -0.168 3.968 4.640 -0.841 0.000 0.227 337 D C 0.793 177.123 176.300 0.050 0.000 0.995 337 D CA 0.737 54.778 54.000 0.067 0.000 0.928 337 D CB -0.144 40.694 40.800 0.063 0.000 0.887 337 D HN 0.385 nan 8.370 nan 0.000 0.529 338 E N -0.483 119.752 120.200 0.058 0.000 2.526 338 E HA 0.201 4.047 4.350 -0.841 0.000 0.208 338 E C 1.961 178.663 176.600 0.170 0.000 0.997 338 E CA -0.276 56.175 56.400 0.085 0.000 0.961 338 E CB 0.416 30.180 29.700 0.108 0.000 1.030 338 E HN 0.174 nan 8.360 nan 0.000 0.483 339 L N 1.178 122.457 121.223 0.092 0.000 2.131 339 L HA -0.184 3.652 4.340 -0.841 0.000 0.210 339 L C 2.415 179.420 176.870 0.224 0.000 1.092 339 L CA 1.331 56.248 54.840 0.129 0.000 0.759 339 L CB -0.367 41.523 42.059 -0.282 0.000 0.903 339 L HN 0.086 nan 8.230 nan 0.000 0.435 340 K N -0.618 119.837 120.400 0.092 0.000 2.519 340 K HA 0.046 3.861 4.320 -0.841 0.000 0.196 340 K C 1.626 178.264 176.600 0.064 0.000 1.041 340 K CA 0.850 57.189 56.287 0.087 0.000 0.954 340 K CB -0.939 31.591 32.500 0.051 0.000 0.774 340 K HN 0.410 nan 8.250 nan 0.000 0.480 341 A N -0.655 122.171 122.820 0.009 0.000 2.147 341 A HA 0.343 4.159 4.320 -0.841 0.000 0.211 341 A C 0.202 177.578 177.584 -0.347 0.000 1.160 341 A CA 0.011 51.930 52.037 -0.197 0.000 0.781 341 A CB -0.235 18.552 19.000 -0.354 0.000 0.842 341 A HN 0.541 nan 8.150 nan 0.000 0.475 342 Y N -0.511 119.705 120.300 -0.140 0.000 2.352 342 Y HA 0.565 4.610 4.550 -0.841 0.000 0.326 342 Y C 0.625 176.425 175.900 -0.167 0.000 1.166 342 Y CA -0.890 57.001 58.100 -0.349 0.000 1.182 342 Y CB 1.112 39.084 38.460 -0.813 0.000 1.216 342 Y HN 0.131 nan 8.280 nan 0.000 0.474 343 A N 3.829 126.657 122.820 0.012 0.000 2.302 343 A HA 0.627 4.443 4.320 -0.841 0.000 0.295 343 A C -1.254 176.277 177.584 -0.089 0.000 1.235 343 A CA -0.240 51.841 52.037 0.074 0.000 0.876 343 A CB -0.606 18.459 19.000 0.110 0.000 1.133 343 A HN 0.602 nan 8.150 nan 0.000 0.533 344 F N 2.812 122.810 119.950 0.080 0.000 2.522 344 F HA 0.516 4.538 4.527 -0.841 0.000 0.324 344 F C -2.141 173.668 175.800 0.014 0.000 1.077 344 F CA -2.222 55.789 58.000 0.019 0.000 0.944 344 F CB 2.121 41.130 39.000 0.014 0.000 1.175 344 F HN 0.350 nan 8.300 nan 0.000 0.468 345 P HA 0.061 nan 4.420 nan 0.000 0.272 345 P C 0.802 178.245 177.300 0.238 0.000 1.230 345 P CA -0.114 63.080 63.100 0.157 0.000 0.788 345 P CB 0.750 32.536 31.700 0.143 0.000 0.949 346 V N 1.201 121.250 119.914 0.225 0.000 2.469 346 V HA -0.272 3.344 4.120 -0.841 0.000 0.251 346 V C 2.277 178.410 176.094 0.065 0.000 1.064 346 V CA 2.679 65.096 62.300 0.194 0.000 1.066 346 V CB -1.560 30.427 31.823 0.273 0.000 0.667 346 V HN 0.719 nan 8.190 nan 0.000 0.461 347 S N -0.267 115.292 115.700 -0.235 0.000 2.359 347 S HA -0.295 3.671 4.470 -0.841 0.000 0.224 347 S C 1.845 176.666 174.600 0.368 0.000 1.035 347 S CA 1.868 59.960 58.200 -0.180 0.000 1.018 347 S CB -0.823 62.330 63.200 -0.079 0.000 0.876 347 S HN 0.767 nan 8.310 nan 0.000 0.448 348 H N 1.108 120.332 119.070 0.256 0.000 2.548 348 H HA 0.169 4.221 4.556 -0.841 0.000 0.268 348 H C 2.160 177.641 175.328 0.256 0.000 0.975 348 H CA 0.807 57.050 56.048 0.325 0.000 1.195 348 H CB 0.063 29.990 29.762 0.275 0.000 1.397 348 H HN 0.600 nan 8.280 nan 0.000 0.572 349 Q N 0.486 120.464 119.800 0.296 0.000 2.245 349 Q HA -0.064 3.772 4.340 -0.841 0.000 0.201 349 Q C 2.233 178.370 176.000 0.228 0.000 0.955 349 Q CA 0.470 56.400 55.803 0.211 0.000 0.870 349 Q CB 0.220 29.075 28.738 0.195 0.000 0.945 349 Q HN 0.317 nan 8.270 nan 0.000 0.461 350 R N 0.248 120.856 120.500 0.181 0.000 2.127 350 R HA -0.043 3.792 4.340 -0.841 0.000 0.217 350 R C 2.023 178.363 176.300 0.066 0.000 1.074 350 R CA 0.452 56.563 56.100 0.017 0.000 0.991 350 R CB 0.173 30.332 30.300 -0.235 0.000 0.895 350 R HN 0.050 nan 8.270 nan 0.000 0.450 351 V N 0.422 120.506 119.914 0.285 0.000 2.332 351 V HA -0.284 3.331 4.120 -0.841 0.000 0.248 351 V C 1.984 178.191 176.094 0.189 0.000 1.055 351 V CA 1.874 64.340 62.300 0.275 0.000 1.038 351 V CB -0.641 31.352 31.823 0.283 0.000 0.651 351 V HN 0.565 nan 8.190 nan 0.000 0.450 352 W N 1.250 122.646 121.300 0.160 0.000 2.453 352 W HA -0.115 4.040 4.660 -0.841 0.000 0.289 352 W C 2.655 179.252 176.519 0.130 0.000 1.215 352 W CA 1.590 59.012 57.345 0.128 0.000 1.297 352 W CB -0.098 29.499 29.460 0.228 0.000 1.113 352 W HN 0.206 nan 8.180 nan 0.000 0.551 353 R N 0.865 121.451 120.500 0.144 0.000 2.070 353 R HA -0.194 3.642 4.340 -0.841 0.000 0.233 353 R C 2.051 178.308 176.300 -0.071 0.000 1.137 353 R CA 2.098 58.211 56.100 0.022 0.000 0.945 353 R CB -0.623 29.702 30.300 0.042 0.000 0.845 353 R HN -0.042 nan 8.270 nan 0.000 0.430 354 E N -0.030 120.138 120.200 -0.054 0.000 2.085 354 E HA -0.248 3.597 4.350 -0.841 0.000 0.194 354 E C 1.798 178.394 176.600 -0.008 0.000 0.994 354 E CA 1.296 57.668 56.400 -0.045 0.000 0.801 354 E CB -0.561 29.109 29.700 -0.049 0.000 0.743 354 E HN 0.454 nan 8.360 nan 0.000 0.453 355 Y N 1.738 121.902 120.300 -0.227 0.000 2.165 355 Y HA -0.286 3.759 4.550 -0.841 0.000 0.286 355 Y C 2.549 178.306 175.900 -0.238 0.000 1.155 355 Y CA 2.780 60.715 58.100 -0.276 0.000 1.164 355 Y CB -0.503 37.658 38.460 -0.498 0.000 0.978 355 Y HN 0.034 nan 8.280 nan 0.000 0.513 356 K N 1.122 121.239 120.400 -0.472 0.000 2.103 356 K HA -0.119 3.696 4.320 -0.841 0.000 0.204 356 K C 1.639 178.091 176.600 -0.248 0.000 1.052 356 K CA 1.596 57.598 56.287 -0.476 0.000 0.945 356 K CB -1.103 31.135 32.500 -0.437 0.000 0.722 356 K HN 0.799 nan 8.250 nan 0.000 0.443 357 E N -1.968 118.149 120.200 -0.140 0.000 2.502 357 E HA -0.070 3.776 4.350 -0.841 0.000 0.194 357 E C 1.682 178.262 176.600 -0.033 0.000 1.062 357 E CA 0.192 56.544 56.400 -0.080 0.000 0.867 357 E CB -0.190 29.482 29.700 -0.047 0.000 0.888 357 E HN 0.743 nan 8.360 nan 0.000 0.510 358 W N 1.761 122.922 121.300 -0.231 0.000 2.601 358 W HA 0.338 4.494 4.660 -0.841 0.000 0.292 358 W C 1.494 177.875 176.519 -0.230 0.000 1.153 358 W CA 0.833 58.058 57.345 -0.200 0.000 1.448 358 W CB -0.064 29.283 29.460 -0.188 0.000 1.113 358 W HN -0.018 nan 8.180 nan 0.000 0.548 359 A N 0.973 123.531 122.820 -0.438 0.000 2.728 359 A HA 0.573 4.388 4.320 -0.841 0.000 0.258 359 A C 0.332 177.667 177.584 -0.415 0.000 1.454 359 A CA 1.234 52.883 52.037 -0.646 0.000 1.146 359 A CB -1.615 17.072 19.000 -0.522 0.000 0.985 359 A HN 0.572 nan 8.150 nan 0.000 0.603 360 S N 0.000 115.489 115.700 -0.352 0.000 2.498 360 S HA 0.000 3.966 4.470 -0.841 0.000 0.327 360 S CA 0.000 58.061 58.200 -0.231 0.000 1.107 360 S CB 0.000 63.091 63.200 -0.182 0.000 0.593 360 S HN 0.000 nan 8.310 nan 0.000 0.517