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 2r4e_1_A DATA FIRST_RESID 1 DATA SEQUENCE METKDLIVIG GGINGAGIAA DAAGRGLSVL MLEAQDLACA TSSASSKLIH DATA SEQUENCE GGLRYLEHYE FRLVSEALAE REVLLKMAPH IAFPMRFRLP HRPHLRPAWM DATA SEQUENCE IRIGLFMYDH LGKRTSLPGS TGLRFGANSV LKPEIKRGFE YSDCWVDDAR DATA SEQUENCE LVLANAQMVV RKGGEVLTRT RATSARRENG LWIVEAEDID TGKKYSWQAR DATA SEQUENCE GLVNATGPWV KQFFDDGMHL PSPYGIRLIK GSHIVVPRVH TQKQAYILQN DATA SEQUENCE EDKRIVFVIP WMDEFSIIGT TDVEYKGDPK AVKIEESEIN YLLNVYNTHF DATA SEQUENCE KKQLSRDDIV WTYSGVRPLC DDESDSPQAI TRDYTLDIHD ENGKAPLLSV DATA SEQUENCE FGGKLTTYRK LAEHALEKLT PYYQGIGPAW TKESVLPGGA IEGDRDDYAA DATA SEQUENCE RLRRRYPFLT ESLARHYART YGSNSELLLG NAGTVSDLGE DFGHEFYEAE DATA SEQUENCE LKYLVDHEWV RRADDALWRR TKQGMWLNAD QQSRVSQWLV EYTQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.346 176.300 0.076 0.000 1.140 1 M CA 0.000 55.343 55.300 0.071 0.000 0.988 1 M CB 0.000 32.638 32.600 0.063 0.000 1.302 2 E N -0.470 119.786 120.200 0.094 0.000 4.851 2 E HA -0.128 4.218 4.350 -0.008 0.000 0.236 2 E C -1.170 175.523 176.600 0.154 0.000 0.875 2 E CA 2.473 58.946 56.400 0.122 0.000 1.939 2 E CB -1.569 28.189 29.700 0.097 0.000 1.780 2 E HN 0.711 nan 8.360 nan 0.000 0.453 3 T N 2.463 117.095 114.554 0.129 0.000 2.771 3 T HA 0.510 4.856 4.350 -0.008 0.000 0.281 3 T C -0.528 174.246 174.700 0.124 0.000 0.982 3 T CA -0.721 61.464 62.100 0.141 0.000 0.978 3 T CB 1.371 70.311 68.868 0.120 0.000 0.930 3 T HN 0.131 nan 8.240 nan 0.000 0.447 4 K N 2.665 123.138 120.400 0.122 0.000 2.118 4 K HA 0.258 4.573 4.320 -0.008 0.000 0.264 4 K C 0.646 177.316 176.600 0.117 0.000 1.000 4 K CA -0.656 55.675 56.287 0.073 0.000 0.929 4 K CB 1.078 33.575 32.500 -0.004 0.000 1.021 4 K HN 0.469 nan 8.250 nan 0.000 0.463 5 D N 0.345 120.810 120.400 0.109 0.000 2.117 5 D HA -0.087 4.548 4.640 -0.008 0.000 0.198 5 D C 0.202 176.633 176.300 0.219 0.000 0.982 5 D CA 1.200 55.332 54.000 0.220 0.000 0.828 5 D CB 0.179 41.056 40.800 0.128 0.000 0.967 5 D HN 0.152 nan 8.370 nan 0.000 0.464 6 L N 0.220 121.472 121.223 0.048 0.000 2.464 6 L HA 0.390 4.726 4.340 -0.008 0.000 0.266 6 L C -1.507 175.308 176.870 -0.092 0.000 0.965 6 L CA -0.427 54.411 54.840 -0.002 0.000 0.833 6 L CB 2.049 44.054 42.059 -0.091 0.000 1.296 6 L HN -0.209 nan 8.230 nan 0.000 0.405 7 I N 5.340 125.835 120.570 -0.125 0.000 2.354 7 I HA 0.449 4.615 4.170 -0.008 0.000 0.292 7 I C -0.671 175.299 176.117 -0.244 0.000 0.989 7 I CA -0.943 60.225 61.300 -0.219 0.000 1.188 7 I CB 1.831 39.693 38.000 -0.230 0.000 1.342 7 I HN 0.237 nan 8.210 nan 0.000 0.457 8 V N 7.672 127.431 119.914 -0.257 0.000 2.350 8 V HA 0.382 4.497 4.120 -0.008 0.000 0.276 8 V C 0.181 176.089 176.094 -0.310 0.000 1.028 8 V CA -0.404 61.742 62.300 -0.256 0.000 0.860 8 V CB 1.443 33.139 31.823 -0.212 0.000 0.990 8 V HN 0.477 nan 8.190 nan 0.000 0.453 9 I N 4.772 125.130 120.570 -0.353 0.000 2.307 9 I HA 0.734 4.899 4.170 -0.008 0.000 0.289 9 I C 0.649 176.540 176.117 -0.376 0.000 1.021 9 I CA -0.028 61.015 61.300 -0.428 0.000 1.224 9 I CB 1.315 38.928 38.000 -0.646 0.000 1.376 9 I HN 0.845 nan 8.210 nan 0.000 0.470 10 G N 3.555 112.157 108.800 -0.329 0.000 3.088 10 G HA2 0.149 4.104 3.960 -0.008 0.000 0.620 10 G HA3 0.149 4.104 3.960 -0.008 0.000 0.620 10 G C -0.245 174.509 174.900 -0.242 0.000 1.375 10 G CA -0.512 44.427 45.100 -0.268 0.000 1.016 10 G HN 0.897 nan 8.290 nan 0.000 0.590 11 G N 0.495 109.156 108.800 -0.232 0.000 4.547 11 G HA2 0.680 4.636 3.960 -0.008 0.000 0.301 11 G HA3 0.680 4.636 3.960 -0.008 0.000 0.301 11 G C 0.813 175.599 174.900 -0.190 0.000 1.240 11 G CA 0.931 45.892 45.100 -0.232 0.000 0.970 11 G HN 1.215 nan 8.290 nan 0.000 0.574 12 G N 0.170 108.878 108.800 -0.154 0.000 2.494 12 G HA2 0.336 4.292 3.960 -0.008 0.000 0.270 12 G HA3 0.336 4.292 3.960 -0.008 0.000 0.270 12 G C 1.020 175.819 174.900 -0.168 0.000 1.423 12 G CA -0.346 44.675 45.100 -0.132 0.000 1.055 12 G HN 0.115 nan 8.290 nan 0.000 0.536 13 I N -0.015 120.451 120.570 -0.174 0.000 2.252 13 I HA -0.100 4.065 4.170 -0.008 0.000 0.245 13 I C 2.239 178.238 176.117 -0.197 0.000 1.102 13 I CA 1.417 62.562 61.300 -0.258 0.000 1.385 13 I CB -0.602 37.225 38.000 -0.289 0.000 1.064 13 I HN 0.553 nan 8.210 nan 0.000 0.414 14 N N -0.033 118.595 118.700 -0.119 0.000 2.216 14 N HA -0.050 4.685 4.740 -0.008 0.000 0.183 14 N C 1.923 177.376 175.510 -0.096 0.000 1.017 14 N CA 1.044 54.046 53.050 -0.081 0.000 0.861 14 N CB -0.532 37.899 38.487 -0.094 0.000 0.986 14 N HN 0.464 nan 8.380 nan 0.000 0.428 15 G N 0.625 109.348 108.800 -0.129 0.000 2.402 15 G HA2 -0.177 3.778 3.960 -0.008 0.000 0.216 15 G HA3 -0.177 3.778 3.960 -0.008 0.000 0.216 15 G C 1.579 176.390 174.900 -0.148 0.000 1.162 15 G CA 0.813 45.824 45.100 -0.150 0.000 0.777 15 G HN 0.373 nan 8.290 nan 0.000 0.539 16 A N 0.890 123.611 122.820 -0.165 0.000 1.898 16 A HA 0.179 4.494 4.320 -0.008 0.000 0.216 16 A C 2.697 180.225 177.584 -0.094 0.000 1.181 16 A CA 2.031 53.969 52.037 -0.164 0.000 0.620 16 A CB -1.031 17.845 19.000 -0.207 0.000 0.819 16 A HN 0.504 nan 8.150 nan 0.000 0.442 17 G N 0.043 108.811 108.800 -0.053 0.000 2.418 17 G HA2 -0.187 3.769 3.960 -0.008 0.000 0.217 17 G HA3 -0.187 3.769 3.960 -0.008 0.000 0.217 17 G C 1.525 176.442 174.900 0.029 0.000 1.158 17 G CA 1.148 46.315 45.100 0.113 0.000 0.771 17 G HN 0.481 nan 8.290 nan 0.000 0.545 18 I N 1.280 121.836 120.570 -0.023 0.000 2.202 18 I HA -0.141 4.024 4.170 -0.008 0.000 0.242 18 I C 3.310 179.405 176.117 -0.038 0.000 1.091 18 I CA 0.980 62.254 61.300 -0.043 0.000 1.368 18 I CB -0.270 37.692 38.000 -0.062 0.000 1.058 18 I HN 0.236 nan 8.210 nan 0.000 0.410 19 A N 0.735 123.519 122.820 -0.061 0.000 1.940 19 A HA -0.183 4.132 4.320 -0.008 0.000 0.219 19 A C 2.496 180.080 177.584 0.001 0.000 1.176 19 A CA 2.048 54.047 52.037 -0.064 0.000 0.631 19 A CB -0.793 18.138 19.000 -0.116 0.000 0.814 19 A HN 0.456 nan 8.150 nan 0.000 0.446 20 A N -0.417 122.424 122.820 0.035 0.000 1.854 20 A HA -0.127 4.188 4.320 -0.008 0.000 0.214 20 A C 1.954 179.704 177.584 0.276 0.000 1.192 20 A CA 1.753 53.870 52.037 0.134 0.000 0.611 20 A CB -0.661 18.408 19.000 0.116 0.000 0.832 20 A HN 0.478 nan 8.150 nan 0.000 0.442 21 D N 0.370 120.857 120.400 0.145 0.000 2.127 21 D HA -0.200 4.436 4.640 -0.008 0.000 0.190 21 D C 2.153 178.640 176.300 0.311 0.000 1.000 21 D CA 2.101 56.202 54.000 0.168 0.000 0.839 21 D CB -0.375 40.384 40.800 -0.069 0.000 0.955 21 D HN 0.310 nan 8.370 nan 0.000 0.446 22 A N 0.895 123.788 122.820 0.121 0.000 1.892 22 A HA -0.118 4.198 4.320 -0.008 0.000 0.218 22 A C 2.486 180.095 177.584 0.042 0.000 1.188 22 A CA 3.158 55.221 52.037 0.043 0.000 0.631 22 A CB -1.125 17.839 19.000 -0.060 0.000 0.822 22 A HN 0.379 nan 8.150 nan 0.000 0.447 23 A N -0.715 122.139 122.820 0.057 0.000 1.940 23 A HA 0.088 4.404 4.320 -0.008 0.000 0.219 23 A C 2.195 179.757 177.584 -0.037 0.000 1.176 23 A CA 1.815 53.860 52.037 0.013 0.000 0.631 23 A CB -1.234 17.779 19.000 0.022 0.000 0.814 23 A HN 0.947 nan 8.150 nan 0.000 0.446 24 G N -1.458 107.353 108.800 0.019 0.000 3.210 24 G HA2 0.179 4.134 3.960 -0.008 0.000 0.220 24 G HA3 0.179 4.134 3.960 -0.008 0.000 0.220 24 G C 1.057 175.669 174.900 -0.480 0.000 1.200 24 G CA 0.026 44.827 45.100 -0.498 0.000 0.834 24 G HN 0.546 nan 8.290 nan 0.000 0.524 25 R N -0.872 119.569 120.500 -0.098 0.000 2.565 25 R HA 0.283 4.619 4.340 -0.008 0.000 0.347 25 R C 1.433 177.694 176.300 -0.064 0.000 1.010 25 R CA 0.271 56.340 56.100 -0.051 0.000 1.126 25 R CB 0.862 31.208 30.300 0.077 0.000 1.331 25 R HN 0.230 nan 8.270 nan 0.000 0.552 26 G N 1.429 110.173 108.800 -0.092 0.000 2.159 26 G HA2 -0.266 3.689 3.960 -0.008 0.000 0.256 26 G HA3 -0.266 3.689 3.960 -0.008 0.000 0.256 26 G C 0.166 175.035 174.900 -0.051 0.000 0.977 26 G CA -0.202 44.857 45.100 -0.068 0.000 0.652 26 G HN 0.141 nan 8.290 nan 0.000 0.531 27 L N 1.781 122.957 121.223 -0.079 0.000 2.426 27 L HA 0.419 4.754 4.340 -0.008 0.000 0.271 27 L C 1.304 178.133 176.870 -0.069 0.000 1.169 27 L CA 0.246 55.022 54.840 -0.107 0.000 0.836 27 L CB 1.032 42.941 42.059 -0.249 0.000 1.112 27 L HN 0.428 nan 8.230 nan 0.000 0.465 28 S N 2.184 117.861 115.700 -0.038 0.000 2.455 28 S HA 0.453 4.918 4.470 -0.008 0.000 0.278 28 S C -0.359 174.206 174.600 -0.058 0.000 1.216 28 S CA -0.873 57.308 58.200 -0.031 0.000 1.055 28 S CB 0.690 63.891 63.200 0.001 0.000 0.939 28 S HN 0.312 nan 8.310 nan 0.000 0.494 29 V N 4.467 124.334 119.914 -0.077 0.000 2.513 29 V HA 0.593 4.709 4.120 -0.008 0.000 0.299 29 V C -0.344 175.659 176.094 -0.151 0.000 1.035 29 V CA -0.913 61.320 62.300 -0.112 0.000 0.889 29 V CB 1.394 33.156 31.823 -0.101 0.000 0.988 29 V HN 0.881 nan 8.190 nan 0.000 0.440 30 L N 5.042 126.129 121.223 -0.227 0.000 2.341 30 L HA 0.704 5.040 4.340 -0.008 0.000 0.278 30 L C -0.582 176.089 176.870 -0.331 0.000 1.005 30 L CA -0.300 54.344 54.840 -0.327 0.000 0.818 30 L CB 1.551 43.287 42.059 -0.537 0.000 1.259 30 L HN 0.799 nan 8.230 nan 0.000 0.418 31 M N 5.011 124.422 119.600 -0.314 0.000 2.227 31 M HA 0.492 4.967 4.480 -0.008 0.000 0.335 31 M C -1.812 174.277 176.300 -0.351 0.000 1.053 31 M CA -0.798 54.316 55.300 -0.309 0.000 0.973 31 M CB 1.314 33.748 32.600 -0.277 0.000 1.623 31 M HN 0.501 nan 8.290 nan 0.000 0.434 32 L N 4.299 125.311 121.223 -0.352 0.000 2.313 32 L HA 0.516 4.851 4.340 -0.008 0.000 0.283 32 L C -0.614 176.075 176.870 -0.301 0.000 1.013 32 L CA -0.104 54.536 54.840 -0.334 0.000 0.816 32 L CB 1.543 43.405 42.059 -0.329 0.000 1.236 32 L HN 0.626 nan 8.230 nan 0.000 0.419 33 E N 1.982 122.020 120.200 -0.270 0.000 2.218 33 E HA 0.628 4.973 4.350 -0.008 0.000 0.263 33 E C 0.208 176.682 176.600 -0.210 0.000 0.879 33 E CA -0.252 55.996 56.400 -0.254 0.000 0.762 33 E CB 1.812 31.357 29.700 -0.258 0.000 1.166 33 E HN 0.575 nan 8.360 nan 0.000 0.415 34 A N 4.290 126.968 122.820 -0.236 0.000 1.933 34 A HA -0.141 4.175 4.320 -0.008 0.000 0.218 34 A C 1.582 179.079 177.584 -0.146 0.000 1.175 34 A CA 1.801 53.716 52.037 -0.203 0.000 0.628 34 A CB -0.151 18.673 19.000 -0.294 0.000 0.814 34 A HN 0.702 nan 8.150 nan 0.000 0.444 35 Q N -1.714 117.998 119.800 -0.148 0.000 1.989 35 Q HA 0.182 4.518 4.340 -0.008 0.000 0.166 35 Q C -0.910 175.055 176.000 -0.058 0.000 0.536 35 Q CA -0.116 55.637 55.803 -0.084 0.000 0.651 35 Q CB 0.530 29.221 28.738 -0.078 0.000 1.468 35 Q HN 0.429 nan 8.270 nan 0.000 0.350 36 D N -0.048 120.322 120.400 -0.050 0.000 2.350 36 D HA 0.367 5.003 4.640 -0.008 0.000 0.238 36 D C -0.802 175.455 176.300 -0.072 0.000 0.989 36 D CA -0.541 53.442 54.000 -0.028 0.000 0.921 36 D CB 1.287 42.105 40.800 0.030 0.000 1.297 36 D HN 0.289 nan 8.370 nan 0.000 0.490 37 L N 1.997 123.165 121.223 -0.091 0.000 2.578 37 L HA 0.187 4.522 4.340 -0.008 0.000 0.279 37 L C 1.394 178.221 176.870 -0.072 0.000 1.227 37 L CA 0.456 55.219 54.840 -0.128 0.000 0.900 37 L CB 0.155 42.128 42.059 -0.144 0.000 1.144 37 L HN 0.779 nan 8.230 nan 0.000 0.496 38 A N 1.723 124.489 122.820 -0.090 0.000 2.829 38 A HA -0.285 4.030 4.320 -0.008 0.000 0.267 38 A C 1.654 179.225 177.584 -0.021 0.000 1.370 38 A CA 1.157 53.158 52.037 -0.060 0.000 0.900 38 A CB -2.370 16.595 19.000 -0.059 0.000 1.044 38 A HN 1.143 nan 8.150 nan 0.000 0.691 39 C N -2.733 116.557 119.300 -0.017 0.000 2.430 39 C HA 0.429 4.884 4.460 -0.008 0.000 0.288 39 C C 1.909 176.923 174.990 0.039 0.000 1.448 39 C CA 0.870 59.895 59.018 0.012 0.000 1.784 39 C CB -1.766 25.974 27.740 0.000 0.000 1.776 39 C HN 1.798 nan 8.230 nan 0.000 0.547 40 A N 1.180 124.033 122.820 0.054 0.000 3.132 40 A HA 0.459 4.774 4.320 -0.008 0.000 0.202 40 A C 1.846 179.458 177.584 0.047 0.000 1.689 40 A CA 0.764 52.868 52.037 0.111 0.000 1.770 40 A CB -1.021 18.153 19.000 0.290 0.000 1.510 40 A HN 0.264 nan 8.150 nan 0.000 0.470 41 T N 1.089 115.669 114.554 0.044 0.000 2.759 41 T HA -0.099 4.246 4.350 -0.008 0.000 0.269 41 T C 1.831 176.518 174.700 -0.020 0.000 1.042 41 T CA 2.021 64.119 62.100 -0.003 0.000 1.140 41 T CB -0.387 68.473 68.868 -0.014 0.000 0.864 41 T HN 0.365 nan 8.240 nan 0.000 0.455 42 S N 1.431 117.111 115.700 -0.033 0.000 2.555 42 S HA -0.015 4.450 4.470 -0.008 0.000 0.230 42 S C 2.070 176.619 174.600 -0.084 0.000 0.978 42 S CA 0.852 59.010 58.200 -0.070 0.000 0.934 42 S CB -0.237 62.906 63.200 -0.094 0.000 0.766 42 S HN 0.741 nan 8.310 nan 0.000 0.533 43 S N -0.104 115.557 115.700 -0.066 0.000 2.559 43 S HA 0.495 4.960 4.470 -0.008 0.000 0.226 43 S C 0.993 175.502 174.600 -0.151 0.000 1.000 43 S CA 0.035 58.183 58.200 -0.086 0.000 0.948 43 S CB 0.451 63.634 63.200 -0.028 0.000 0.870 43 S HN 0.352 nan 8.310 nan 0.000 0.497 44 A N 1.749 124.521 122.820 -0.080 0.000 2.500 44 A HA 0.616 4.931 4.320 -0.008 0.000 0.267 44 A C 0.979 178.651 177.584 0.146 0.000 1.290 44 A CA -0.030 52.025 52.037 0.030 0.000 0.928 44 A CB -0.237 18.806 19.000 0.072 0.000 1.066 44 A HN 0.582 nan 8.150 nan 0.000 0.516 45 S N -1.169 114.528 115.700 -0.005 0.000 2.694 45 S HA 0.355 4.821 4.470 -0.008 0.000 0.278 45 S C 0.865 175.407 174.600 -0.096 0.000 1.152 45 S CA 0.339 58.543 58.200 0.007 0.000 1.010 45 S CB 1.008 64.170 63.200 -0.063 0.000 1.104 45 S HN 0.126 nan 8.310 nan 0.000 0.547 46 S N 0.183 115.859 115.700 -0.041 0.000 2.603 46 S HA 0.173 4.639 4.470 -0.008 0.000 0.220 46 S C -0.069 174.380 174.600 -0.252 0.000 0.967 46 S CA 0.038 58.184 58.200 -0.090 0.000 0.920 46 S CB -0.725 62.531 63.200 0.093 0.000 0.773 46 S HN 0.766 nan 8.310 nan 0.000 0.529 47 K N 0.390 120.584 120.400 -0.344 0.000 3.167 47 K HA -0.133 4.183 4.320 -0.008 0.000 0.272 47 K C -0.988 175.169 176.600 -0.737 0.000 1.137 47 K CA 0.448 56.350 56.287 -0.642 0.000 0.800 47 K CB -1.927 30.032 32.500 -0.902 0.000 1.253 47 K HN 0.342 nan 8.250 nan 0.000 0.497 48 L N 0.831 121.812 121.223 -0.403 0.000 2.341 48 L HA 0.533 4.868 4.340 -0.008 0.000 0.278 48 L C 0.284 177.101 176.870 -0.088 0.000 1.005 48 L CA -1.052 53.628 54.840 -0.267 0.000 0.818 48 L CB 1.491 43.312 42.059 -0.395 0.000 1.259 48 L HN 0.036 nan 8.230 nan 0.000 0.418 49 I N 3.924 124.474 120.570 -0.033 0.000 2.287 49 I HA 0.235 4.401 4.170 -0.008 0.000 0.290 49 I C -0.243 175.950 176.117 0.127 0.000 1.069 49 I CA -0.348 60.984 61.300 0.053 0.000 1.237 49 I CB -0.042 37.965 38.000 0.012 0.000 1.418 49 I HN 0.587 nan 8.210 nan 0.000 0.481 50 H N 3.867 122.921 119.070 -0.027 0.000 2.821 50 H HA 0.440 4.992 4.556 -0.008 0.000 0.373 50 H C 0.524 175.871 175.328 0.032 0.000 1.165 50 H CA -1.125 54.919 56.048 -0.006 0.000 1.154 50 H CB 1.431 31.160 29.762 -0.056 0.000 1.765 50 H HN 0.475 nan 8.280 nan 0.000 0.549 51 G N 0.300 109.074 108.800 -0.042 0.000 2.403 51 G HA2 0.205 4.160 3.960 -0.008 0.000 0.216 51 G HA3 0.205 4.160 3.960 -0.008 0.000 0.216 51 G C 0.839 175.693 174.900 -0.076 0.000 1.154 51 G CA 0.297 45.290 45.100 -0.178 0.000 0.784 51 G HN 1.475 nan 8.290 nan 0.000 0.538 52 G N -0.667 108.094 108.800 -0.065 0.000 2.970 52 G HA2 -0.061 3.894 3.960 -0.008 0.000 0.249 52 G HA3 -0.061 3.894 3.960 -0.008 0.000 0.249 52 G C 0.580 175.322 174.900 -0.262 0.000 1.113 52 G CA 0.233 45.079 45.100 -0.423 0.000 1.119 52 G HN 0.603 nan 8.290 nan 0.000 0.552 53 L N 1.362 122.483 121.223 -0.171 0.000 1.990 53 L HA -0.100 4.235 4.340 -0.008 0.000 0.213 53 L C 3.036 179.723 176.870 -0.305 0.000 1.072 53 L CA 3.205 57.802 54.840 -0.406 0.000 0.755 53 L CB -0.289 41.278 42.059 -0.821 0.000 0.889 53 L HN 0.717 nan 8.230 nan 0.000 0.432 54 R N -1.920 118.381 120.500 -0.333 0.000 2.159 54 R HA -0.231 4.104 4.340 -0.008 0.000 0.237 54 R C 1.905 178.170 176.300 -0.059 0.000 1.131 54 R CA 1.883 57.850 56.100 -0.223 0.000 0.982 54 R CB -1.104 29.096 30.300 -0.167 0.000 0.868 54 R HN 0.406 nan 8.270 nan 0.000 0.453 55 Y N 1.409 121.724 120.300 0.024 0.000 2.373 55 Y HA 0.039 4.584 4.550 -0.008 0.000 0.293 55 Y C 2.232 178.081 175.900 -0.084 0.000 1.129 55 Y CA -0.190 57.929 58.100 0.032 0.000 1.226 55 Y CB -0.615 37.853 38.460 0.014 0.000 1.000 55 Y HN -0.048 nan 8.280 nan 0.000 0.549 56 L N 0.093 121.333 121.223 0.028 0.000 2.043 56 L HA -0.282 4.053 4.340 -0.008 0.000 0.212 56 L C 2.297 178.996 176.870 -0.284 0.000 1.075 56 L CA 1.728 56.538 54.840 -0.049 0.000 0.752 56 L CB -0.603 41.489 42.059 0.056 0.000 0.891 56 L HN 0.234 nan 8.230 nan 0.000 0.432 57 E N -0.871 119.119 120.200 -0.349 0.000 2.333 57 E HA -0.220 4.125 4.350 -0.008 0.000 0.200 57 E C 1.187 177.220 176.600 -0.946 0.000 1.010 57 E CA 0.858 56.904 56.400 -0.590 0.000 0.841 57 E CB 0.054 29.414 29.700 -0.566 0.000 0.757 57 E HN 0.590 nan 8.360 nan 0.000 0.508 58 H N -1.765 116.969 119.070 -0.560 0.000 2.592 58 H HA 0.056 4.607 4.556 -0.008 0.000 0.279 58 H C -0.413 174.590 175.328 -0.542 0.000 1.089 58 H CA 0.062 55.798 56.048 -0.520 0.000 1.150 58 H CB 0.526 30.163 29.762 -0.208 0.000 1.575 58 H HN 0.180 nan 8.280 nan 0.000 0.547 59 Y N -0.262 119.848 120.300 -0.317 0.000 4.668 59 Y HA -0.221 4.325 4.550 -0.008 0.000 0.234 59 Y C 0.571 175.901 175.900 -0.950 0.000 1.056 59 Y CA 0.056 57.662 58.100 -0.825 0.000 2.025 59 Y CB -2.398 35.794 38.460 -0.447 0.000 1.613 59 Y HN 0.228 nan 8.280 nan 0.000 0.653 60 E N 0.867 120.805 120.200 -0.436 0.000 2.860 60 E HA 0.079 4.425 4.350 -0.008 0.000 0.318 60 E C 0.802 177.352 176.600 -0.082 0.000 1.481 60 E CA 0.085 56.368 56.400 -0.194 0.000 1.613 60 E CB -0.671 28.990 29.700 -0.065 0.000 1.279 60 E HN 0.440 nan 8.360 nan 0.000 0.489 61 F N 0.270 120.280 119.950 0.099 0.000 2.186 61 F HA -0.096 4.426 4.527 -0.008 0.000 0.299 61 F C 2.478 178.306 175.800 0.047 0.000 1.090 61 F CA 0.653 58.702 58.000 0.081 0.000 1.307 61 F CB -0.473 38.580 39.000 0.089 0.000 1.019 61 F HN 0.207 nan 8.300 nan 0.000 0.489 62 R N 0.631 121.238 120.500 0.178 0.000 2.080 62 R HA -0.203 4.133 4.340 -0.008 0.000 0.236 62 R C 2.262 178.602 176.300 0.067 0.000 1.137 62 R CA 1.732 57.886 56.100 0.091 0.000 0.943 62 R CB -0.876 29.437 30.300 0.021 0.000 0.846 62 R HN 0.319 nan 8.270 nan 0.000 0.431 63 L N 0.717 121.963 121.223 0.039 0.000 1.976 63 L HA -0.145 4.190 4.340 -0.008 0.000 0.209 63 L C 2.308 179.226 176.870 0.081 0.000 1.071 63 L CA 1.617 56.481 54.840 0.040 0.000 0.746 63 L CB -0.661 41.394 42.059 -0.006 0.000 0.890 63 L HN -0.020 nan 8.230 nan 0.000 0.432 64 V N -0.051 119.937 119.914 0.123 0.000 2.392 64 V HA -0.280 3.835 4.120 -0.008 0.000 0.249 64 V C 2.759 178.878 176.094 0.043 0.000 1.059 64 V CA 1.853 64.222 62.300 0.116 0.000 1.051 64 V CB -1.098 30.843 31.823 0.197 0.000 0.658 64 V HN 0.771 nan 8.190 nan 0.000 0.455 65 S N -0.338 115.410 115.700 0.079 0.000 2.377 65 S HA -0.195 4.270 4.470 -0.008 0.000 0.223 65 S C 1.958 176.565 174.600 0.011 0.000 1.030 65 S CA 1.295 59.516 58.200 0.035 0.000 0.970 65 S CB -0.348 62.891 63.200 0.066 0.000 0.830 65 S HN 0.698 nan 8.310 nan 0.000 0.473 66 E N 1.803 122.025 120.200 0.036 0.000 2.058 66 E HA -0.147 4.199 4.350 -0.008 0.000 0.194 66 E C 2.153 178.751 176.600 -0.004 0.000 0.997 66 E CA 1.181 57.600 56.400 0.031 0.000 0.801 66 E CB -0.526 29.219 29.700 0.076 0.000 0.746 66 E HN 0.666 nan 8.360 nan 0.000 0.450 67 A N 0.775 123.592 122.820 -0.006 0.000 1.898 67 A HA -0.145 4.170 4.320 -0.008 0.000 0.216 67 A C 2.097 179.630 177.584 -0.085 0.000 1.181 67 A CA 1.004 53.019 52.037 -0.037 0.000 0.620 67 A CB -0.571 18.407 19.000 -0.037 0.000 0.819 67 A HN 0.313 nan 8.150 nan 0.000 0.442 68 L N -0.302 120.843 121.223 -0.129 0.000 2.012 68 L HA -0.176 4.160 4.340 -0.008 0.000 0.210 68 L C 2.932 179.727 176.870 -0.126 0.000 1.073 68 L CA 2.099 56.817 54.840 -0.203 0.000 0.748 68 L CB -1.271 40.615 42.059 -0.288 0.000 0.891 68 L HN 0.424 nan 8.230 nan 0.000 0.431 69 A N -1.566 121.204 122.820 -0.083 0.000 1.968 69 A HA -0.121 4.195 4.320 -0.008 0.000 0.217 69 A C 2.101 179.653 177.584 -0.053 0.000 1.169 69 A CA 0.989 52.992 52.037 -0.057 0.000 0.638 69 A CB -0.322 18.656 19.000 -0.037 0.000 0.812 69 A HN 0.375 nan 8.150 nan 0.000 0.446 70 E N 0.284 120.449 120.200 -0.059 0.000 2.268 70 E HA -0.142 4.203 4.350 -0.008 0.000 0.195 70 E C 2.078 178.650 176.600 -0.047 0.000 0.995 70 E CA 0.582 56.942 56.400 -0.068 0.000 0.836 70 E CB -0.308 29.338 29.700 -0.089 0.000 0.763 70 E HN 0.623 nan 8.360 nan 0.000 0.491 71 R N 0.604 121.082 120.500 -0.037 0.000 2.096 71 R HA -0.161 4.175 4.340 -0.008 0.000 0.240 71 R C 2.157 178.459 176.300 0.003 0.000 1.139 71 R CA 1.542 57.635 56.100 -0.011 0.000 0.952 71 R CB -0.193 30.102 30.300 -0.009 0.000 0.854 71 R HN 0.261 nan 8.270 nan 0.000 0.436 72 E N 0.008 120.205 120.200 -0.005 0.000 2.216 72 E HA -0.070 4.275 4.350 -0.008 0.000 0.192 72 E C 1.989 178.591 176.600 0.003 0.000 0.988 72 E CA 0.619 57.023 56.400 0.008 0.000 0.834 72 E CB 0.208 29.912 29.700 0.006 0.000 0.772 72 E HN 0.103 nan 8.360 nan 0.000 0.479 73 V N 1.196 121.098 119.914 -0.018 0.000 2.343 73 V HA -0.236 3.880 4.120 -0.008 0.000 0.247 73 V C 2.072 178.159 176.094 -0.011 0.000 1.051 73 V CA 1.244 63.527 62.300 -0.028 0.000 1.036 73 V CB -0.241 31.543 31.823 -0.066 0.000 0.654 73 V HN 0.214 nan 8.190 nan 0.000 0.451 74 L N -0.833 120.388 121.223 -0.003 0.000 2.072 74 L HA -0.024 4.311 4.340 -0.008 0.000 0.205 74 L C 2.190 179.091 176.870 0.051 0.000 1.079 74 L CA 1.599 56.456 54.840 0.029 0.000 0.752 74 L CB -0.930 41.152 42.059 0.038 0.000 0.906 74 L HN 0.218 nan 8.230 nan 0.000 0.436 75 L N -0.879 120.375 121.223 0.052 0.000 2.261 75 L HA -0.248 4.087 4.340 -0.008 0.000 0.216 75 L C 2.344 179.263 176.870 0.081 0.000 1.114 75 L CA 1.207 56.094 54.840 0.078 0.000 0.777 75 L CB -0.475 41.634 42.059 0.085 0.000 0.910 75 L HN 0.281 nan 8.230 nan 0.000 0.440 76 K N -0.666 119.771 120.400 0.062 0.000 2.284 76 K HA 0.075 4.391 4.320 -0.008 0.000 0.198 76 K C 2.086 178.727 176.600 0.067 0.000 1.048 76 K CA 0.642 56.965 56.287 0.060 0.000 0.987 76 K CB 0.143 32.669 32.500 0.043 0.000 0.800 76 K HN 0.305 nan 8.250 nan 0.000 0.486 77 M N -0.028 119.611 119.600 0.065 0.000 2.254 77 M HA -0.015 4.460 4.480 -0.008 0.000 0.265 77 M C 1.002 177.379 176.300 0.128 0.000 1.066 77 M CA 0.984 56.332 55.300 0.079 0.000 1.123 77 M CB 0.257 32.897 32.600 0.065 0.000 1.388 77 M HN -0.044 nan 8.290 nan 0.000 0.425 78 A N 0.406 123.310 122.820 0.139 0.000 3.365 78 A HA 0.368 4.683 4.320 -0.008 0.000 0.258 78 A C -2.046 175.643 177.584 0.175 0.000 0.964 78 A CA -0.869 51.287 52.037 0.199 0.000 0.988 78 A CB -0.126 18.925 19.000 0.086 0.000 1.193 78 A HN 0.080 nan 8.150 nan 0.000 0.508 79 P HA -0.161 nan 4.420 nan 0.000 0.233 79 P C 1.092 178.514 177.300 0.203 0.000 1.167 79 P CA 1.095 64.300 63.100 0.175 0.000 0.770 79 P CB -0.228 31.552 31.700 0.133 0.000 0.837 80 H N 1.176 120.276 119.070 0.050 0.000 2.421 80 H HA -0.042 4.509 4.556 -0.008 0.000 0.298 80 H C 1.590 176.993 175.328 0.125 0.000 1.087 80 H CA 1.324 57.396 56.048 0.040 0.000 1.330 80 H CB -1.005 28.740 29.762 -0.029 0.000 1.388 80 H HN 0.284 nan 8.280 nan 0.000 0.526 81 I N -2.646 117.777 120.570 -0.245 0.000 4.240 81 I HA 0.666 4.831 4.170 -0.008 0.000 0.331 81 I C 0.488 176.708 176.117 0.172 0.000 1.381 81 I CA -0.496 60.755 61.300 -0.081 0.000 1.136 81 I CB 0.740 38.533 38.000 -0.344 0.000 1.137 81 I HN 0.233 nan 8.210 nan 0.000 0.411 82 A N 1.986 124.918 122.820 0.187 0.000 2.386 82 A HA 0.870 5.186 4.320 -0.008 0.000 0.311 82 A C -0.988 176.795 177.584 0.332 0.000 1.068 82 A CA -0.434 51.706 52.037 0.172 0.000 0.743 82 A CB 1.310 20.342 19.000 0.053 0.000 1.258 82 A HN 0.423 nan 8.150 nan 0.000 0.429 83 F N -0.228 119.847 119.950 0.208 0.000 2.693 83 F HA 0.772 5.295 4.527 -0.006 0.000 0.309 83 F C -3.185 172.725 175.800 0.184 0.000 1.129 83 F CA -2.689 55.411 58.000 0.166 0.000 0.948 83 F CB 0.957 40.039 39.000 0.137 0.000 1.315 83 F HN 0.295 nan 8.300 nan 0.000 0.447 84 P HA 0.225 nan 4.420 nan 0.000 0.266 84 P C -0.936 176.538 177.300 0.290 0.000 1.195 84 P CA 0.123 63.372 63.100 0.249 0.000 0.768 84 P CB 1.019 32.842 31.700 0.204 0.000 0.838 85 M N 2.428 122.169 119.600 0.235 0.000 2.550 85 M HA 0.444 4.919 4.480 -0.008 0.000 0.292 85 M C -1.046 175.335 176.300 0.136 0.000 1.221 85 M CA -0.714 54.676 55.300 0.150 0.000 0.873 85 M CB 2.207 34.849 32.600 0.070 0.000 1.727 85 M HN 0.081 nan 8.290 nan 0.000 0.459 86 R N 2.295 122.760 120.500 -0.059 0.000 2.589 86 R HA 0.585 4.920 4.340 -0.008 0.000 0.293 86 R C -1.825 174.270 176.300 -0.342 0.000 0.963 86 R CA -0.346 55.721 56.100 -0.055 0.000 0.905 86 R CB 1.242 31.519 30.300 -0.039 0.000 1.144 86 R HN 0.568 nan 8.270 nan 0.000 0.459 87 F N 1.464 121.183 119.950 -0.386 0.000 2.482 87 F HA 0.476 4.999 4.527 -0.007 0.000 0.331 87 F C 0.722 176.309 175.800 -0.356 0.000 1.115 87 F CA -0.784 56.963 58.000 -0.422 0.000 0.955 87 F CB 1.555 40.128 39.000 -0.712 0.000 1.136 87 F HN 0.093 nan 8.300 nan 0.000 0.452 88 R N 3.114 123.514 120.500 -0.166 0.000 2.229 88 R HA 0.469 4.804 4.340 -0.008 0.000 0.332 88 R C -1.252 175.152 176.300 0.175 0.000 0.989 88 R CA -0.994 55.062 56.100 -0.073 0.000 0.842 88 R CB 1.463 31.511 30.300 -0.420 0.000 1.119 88 R HN 0.436 nan 8.270 nan 0.000 0.456 89 L N 6.109 127.548 121.223 0.361 0.000 2.270 89 L HA 0.386 4.722 4.340 -0.008 0.000 0.286 89 L C -2.455 174.712 176.870 0.495 0.000 1.059 89 L CA -2.355 52.740 54.840 0.426 0.000 0.839 89 L CB 0.649 42.990 42.059 0.470 0.000 1.221 89 L HN 0.387 nan 8.230 nan 0.000 0.431 90 P HA 0.080 nan 4.420 nan 0.000 0.269 90 P C -1.256 176.293 177.300 0.415 0.000 1.209 90 P CA 0.060 63.384 63.100 0.373 0.000 0.776 90 P CB 0.334 32.150 31.700 0.193 0.000 0.876 91 H N 2.982 122.221 119.070 0.281 0.000 2.620 91 H HA 0.356 4.907 4.556 -0.008 0.000 0.313 91 H C -0.064 175.364 175.328 0.166 0.000 1.075 91 H CA 0.031 56.249 56.048 0.283 0.000 1.397 91 H CB 0.437 30.345 29.762 0.243 0.000 1.446 91 H HN 0.187 nan 8.280 nan 0.000 0.493 92 R N 6.677 127.036 120.500 -0.235 0.000 2.585 92 R HA 0.138 4.473 4.340 -0.008 0.000 0.278 92 R C -2.137 173.936 176.300 -0.378 0.000 1.663 92 R CA -1.553 54.427 56.100 -0.201 0.000 1.592 92 R CB 1.310 31.560 30.300 -0.083 0.000 1.200 92 R HN 0.604 nan 8.270 nan 0.000 0.611 93 P HA -0.225 nan 4.420 nan 0.000 0.218 93 P C 1.038 178.271 177.300 -0.111 0.000 1.149 93 P CA 1.281 64.165 63.100 -0.360 0.000 0.817 93 P CB -0.044 31.573 31.700 -0.138 0.000 0.785 94 H N -0.245 118.750 119.070 -0.125 0.000 2.557 94 H HA 0.012 4.563 4.556 -0.008 0.000 0.287 94 H C 1.332 176.617 175.328 -0.072 0.000 1.043 94 H CA 0.750 56.753 56.048 -0.074 0.000 1.226 94 H CB -0.575 29.149 29.762 -0.063 0.000 1.361 94 H HN 0.195 nan 8.280 nan 0.000 0.592 95 L N -0.610 120.319 121.223 -0.490 0.000 2.515 95 L HA 0.318 4.653 4.340 -0.008 0.000 0.202 95 L C 0.675 177.391 176.870 -0.257 0.000 1.056 95 L CA 0.075 54.647 54.840 -0.447 0.000 0.847 95 L CB 0.495 42.266 42.059 -0.479 0.000 1.131 95 L HN -0.058 nan 8.230 nan 0.000 0.484 96 R N 0.309 120.666 120.500 -0.238 0.000 2.604 96 R HA 0.364 4.700 4.340 -0.008 0.000 0.281 96 R C -2.711 173.481 176.300 -0.180 0.000 1.020 96 R CA -1.623 54.344 56.100 -0.221 0.000 0.899 96 R CB 2.411 32.579 30.300 -0.220 0.000 1.205 96 R HN -0.166 nan 8.270 nan 0.000 0.450 97 P HA 0.125 nan 4.420 nan 0.000 0.281 97 P C -0.012 177.219 177.300 -0.116 0.000 1.249 97 P CA -0.182 62.828 63.100 -0.150 0.000 0.810 97 P CB 1.458 32.977 31.700 -0.302 0.000 1.008 98 A N 4.085 127.044 122.820 0.233 0.000 1.917 98 A HA -0.176 4.139 4.320 -0.008 0.000 0.219 98 A C 2.002 179.582 177.584 -0.007 0.000 1.182 98 A CA 1.780 53.893 52.037 0.127 0.000 0.633 98 A CB -1.915 17.140 19.000 0.092 0.000 0.819 98 A HN 0.841 nan 8.150 nan 0.000 0.448 99 W N -0.695 120.637 121.300 0.053 0.000 2.350 99 W HA -0.182 4.473 4.660 -0.008 0.000 0.289 99 W C 1.893 178.401 176.519 -0.018 0.000 1.215 99 W CA 1.412 58.767 57.345 0.016 0.000 1.236 99 W CB -0.864 28.610 29.460 0.023 0.000 1.130 99 W HN 0.407 nan 8.180 nan 0.000 0.541 100 M N 0.868 119.968 119.600 -0.832 0.000 2.160 100 M HA -0.156 4.319 4.480 -0.008 0.000 0.264 100 M C 2.088 178.144 176.300 -0.406 0.000 1.073 100 M CA 1.561 56.389 55.300 -0.787 0.000 1.142 100 M CB -0.453 31.479 32.600 -1.114 0.000 1.358 100 M HN -0.214 nan 8.290 nan 0.000 0.422 101 I N 1.040 121.348 120.570 -0.436 0.000 2.113 101 I HA -0.336 3.830 4.170 -0.008 0.000 0.242 101 I C 2.370 178.243 176.117 -0.406 0.000 1.064 101 I CA 1.829 62.821 61.300 -0.514 0.000 1.320 101 I CB -1.640 35.820 38.000 -0.901 0.000 1.028 101 I HN 0.421 nan 8.210 nan 0.000 0.406 102 R N 0.050 120.375 120.500 -0.293 0.000 2.200 102 R HA -0.113 4.222 4.340 -0.008 0.000 0.234 102 R C 2.262 178.578 176.300 0.027 0.000 1.127 102 R CA 1.068 57.123 56.100 -0.075 0.000 0.989 102 R CB -0.161 30.177 30.300 0.063 0.000 0.869 102 R HN 0.425 nan 8.270 nan 0.000 0.459 103 I N -0.878 119.696 120.570 0.007 0.000 2.494 103 I HA -0.056 4.110 4.170 -0.008 0.000 0.250 103 I C 2.434 178.607 176.117 0.094 0.000 1.112 103 I CA 0.875 62.215 61.300 0.068 0.000 1.438 103 I CB -0.435 37.613 38.000 0.080 0.000 1.111 103 I HN 0.249 nan 8.210 nan 0.000 0.431 104 G N 1.258 110.052 108.800 -0.010 0.000 2.440 104 G HA2 -0.230 3.725 3.960 -0.008 0.000 0.218 104 G HA3 -0.230 3.725 3.960 -0.008 0.000 0.218 104 G C 1.540 176.445 174.900 0.008 0.000 1.154 104 G CA 0.442 45.535 45.100 -0.011 0.000 0.767 104 G HN 0.136 nan 8.290 nan 0.000 0.552 105 L N -0.212 120.974 121.223 -0.062 0.000 2.079 105 L HA 0.042 4.377 4.340 -0.008 0.000 0.210 105 L C 2.428 179.365 176.870 0.111 0.000 1.081 105 L CA 1.145 55.963 54.840 -0.037 0.000 0.752 105 L CB -1.083 40.940 42.059 -0.060 0.000 0.896 105 L HN 0.351 nan 8.230 nan 0.000 0.433 106 F N -0.614 119.363 119.950 0.045 0.000 2.102 106 F HA -0.280 4.243 4.527 -0.008 0.000 0.298 106 F C 2.526 178.417 175.800 0.151 0.000 1.105 106 F CA 1.537 59.616 58.000 0.131 0.000 1.239 106 F CB -0.056 39.041 39.000 0.160 0.000 0.991 106 F HN -0.000 nan 8.300 nan 0.000 0.474 107 M N -1.092 118.792 119.600 0.472 0.000 2.108 107 M HA -0.268 4.207 4.480 -0.008 0.000 0.261 107 M C 2.096 178.483 176.300 0.144 0.000 1.066 107 M CA 1.734 57.221 55.300 0.311 0.000 1.107 107 M CB -0.731 32.033 32.600 0.272 0.000 1.356 107 M HN 0.264 nan 8.290 nan 0.000 0.406 108 Y N 1.413 121.688 120.300 -0.043 0.000 2.165 108 Y HA -0.303 4.242 4.550 -0.008 0.000 0.286 108 Y C 2.030 177.829 175.900 -0.169 0.000 1.155 108 Y CA 1.860 59.895 58.100 -0.108 0.000 1.164 108 Y CB -0.396 37.958 38.460 -0.176 0.000 0.978 108 Y HN 0.280 nan 8.280 nan 0.000 0.513 109 D N -1.685 118.596 120.400 -0.198 0.000 2.117 109 D HA -0.159 4.476 4.640 -0.008 0.000 0.197 109 D C 1.654 177.538 176.300 -0.693 0.000 0.987 109 D CA 1.886 55.552 54.000 -0.556 0.000 0.829 109 D CB -0.237 40.035 40.800 -0.880 0.000 0.961 109 D HN 0.552 nan 8.370 nan 0.000 0.460 110 H N -1.428 117.519 119.070 -0.205 0.000 2.986 110 H HA 0.189 4.740 4.556 -0.008 0.000 0.267 110 H C 1.657 176.929 175.328 -0.092 0.000 1.072 110 H CA -0.235 55.705 56.048 -0.181 0.000 1.202 110 H CB 0.454 30.042 29.762 -0.291 0.000 1.535 110 H HN 0.016 nan 8.280 nan 0.000 0.522 111 L N 1.136 122.361 121.223 0.004 0.000 2.191 111 L HA -0.001 4.334 4.340 -0.008 0.000 0.212 111 L C 2.257 179.115 176.870 -0.020 0.000 1.103 111 L CA 1.784 56.630 54.840 0.009 0.000 0.769 111 L CB -0.247 41.829 42.059 0.029 0.000 0.908 111 L HN 0.350 nan 8.230 nan 0.000 0.438 112 G N -2.835 105.926 108.800 -0.065 0.000 2.747 112 G HA2 0.114 4.069 3.960 -0.008 0.000 0.202 112 G HA3 0.114 4.069 3.960 -0.008 0.000 0.202 112 G C -0.187 174.686 174.900 -0.044 0.000 1.090 112 G CA -0.056 45.006 45.100 -0.062 0.000 0.779 112 G HN 0.199 nan 8.290 nan 0.000 0.535 113 K N -0.436 119.935 120.400 -0.048 0.000 5.060 113 K HA -0.107 4.209 4.320 -0.008 0.000 0.853 113 K C -0.508 176.073 176.600 -0.032 0.000 2.146 113 K CA 0.304 56.576 56.287 -0.026 0.000 1.596 113 K CB -0.363 32.133 32.500 -0.006 0.000 2.929 113 K HN 0.609 nan 8.250 nan 0.000 0.155 114 R N 2.432 122.916 120.500 -0.026 0.000 2.629 114 R HA 0.233 4.568 4.340 -0.008 0.000 0.275 114 R C 0.041 176.340 176.300 -0.001 0.000 1.719 114 R CA -0.483 55.604 56.100 -0.021 0.000 1.472 114 R CB 0.655 30.932 30.300 -0.039 0.000 1.237 114 R HN 0.457 nan 8.270 nan 0.000 0.589 115 T N 0.411 114.968 114.554 0.005 0.000 2.902 115 T HA -0.301 4.045 4.350 -0.008 0.000 0.260 115 T C 1.375 176.087 174.700 0.020 0.000 1.064 115 T CA 2.576 64.684 62.100 0.014 0.000 1.152 115 T CB -0.088 68.788 68.868 0.015 0.000 0.810 115 T HN 0.756 nan 8.240 nan 0.000 0.523 116 S N -1.931 113.782 115.700 0.022 0.000 2.364 116 S HA 0.246 4.711 4.470 -0.008 0.000 0.274 116 S C 0.105 174.731 174.600 0.042 0.000 1.016 116 S CA -0.565 57.656 58.200 0.033 0.000 1.332 116 S CB -0.153 63.071 63.200 0.040 0.000 1.056 116 S HN 0.301 nan 8.310 nan 0.000 0.525 117 L N 3.742 124.990 121.223 0.041 0.000 2.397 117 L HA 0.508 4.844 4.340 -0.008 0.000 0.271 117 L C -2.087 174.816 176.870 0.056 0.000 1.148 117 L CA -1.979 52.896 54.840 0.059 0.000 0.825 117 L CB 0.545 42.641 42.059 0.063 0.000 1.117 117 L HN 0.242 nan 8.230 nan 0.000 0.456 118 P HA 0.179 nan 4.420 nan 0.000 0.274 118 P C -0.213 177.133 177.300 0.077 0.000 1.246 118 P CA -0.365 62.774 63.100 0.066 0.000 0.795 118 P CB 0.690 32.431 31.700 0.069 0.000 1.006 119 G N -0.011 108.827 108.800 0.064 0.000 2.557 119 G HA2 0.486 4.441 3.960 -0.008 0.000 0.302 119 G HA3 0.486 4.441 3.960 -0.008 0.000 0.302 119 G C -0.355 174.610 174.900 0.110 0.000 1.311 119 G CA -0.504 44.633 45.100 0.061 0.000 1.030 119 G HN 0.639 nan 8.290 nan 0.000 0.509 120 S N -1.570 114.204 115.700 0.123 0.000 2.601 120 S HA 0.656 5.121 4.470 -0.008 0.000 0.271 120 S C 0.184 174.873 174.600 0.150 0.000 1.305 120 S CA 0.314 58.622 58.200 0.179 0.000 1.022 120 S CB 1.491 64.808 63.200 0.196 0.000 0.940 120 S HN 1.305 nan 8.310 nan 0.000 0.525 121 T N -0.707 113.944 114.554 0.162 0.000 2.865 121 T HA 0.753 5.099 4.350 -0.008 0.000 0.294 121 T C 0.159 174.933 174.700 0.122 0.000 1.119 121 T CA -0.399 61.769 62.100 0.113 0.000 1.007 121 T CB 1.117 70.019 68.868 0.057 0.000 1.225 121 T HN 1.059 nan 8.240 nan 0.000 0.515 122 G N 0.199 109.021 108.800 0.037 0.000 2.488 122 G HA2 0.740 4.695 3.960 -0.008 0.000 0.318 122 G HA3 0.740 4.695 3.960 -0.008 0.000 0.318 122 G C -1.282 173.491 174.900 -0.213 0.000 1.188 122 G CA -1.051 43.985 45.100 -0.107 0.000 0.944 122 G HN 0.886 nan 8.290 nan 0.000 0.495 123 L N -0.395 120.590 121.223 -0.396 0.000 2.466 123 L HA 0.577 4.912 4.340 -0.008 0.000 0.258 123 L C -0.372 176.129 176.870 -0.614 0.000 0.973 123 L CA -1.008 53.534 54.840 -0.497 0.000 0.826 123 L CB 2.578 44.237 42.059 -0.665 0.000 1.372 123 L HN 0.348 nan 8.230 nan 0.000 0.409 124 R N 1.244 121.409 120.500 -0.559 0.000 2.711 124 R HA 0.655 4.991 4.340 -0.008 0.000 0.284 124 R C -1.655 174.324 176.300 -0.535 0.000 0.968 124 R CA -0.652 55.184 56.100 -0.441 0.000 0.924 124 R CB 2.304 32.476 30.300 -0.214 0.000 1.162 124 R HN 0.374 nan 8.270 nan 0.000 0.465 125 F N -0.041 119.884 119.950 -0.042 0.000 2.493 125 F HA 0.456 4.978 4.527 -0.008 0.000 0.329 125 F C 1.019 176.801 175.800 -0.030 0.000 1.126 125 F CA -0.603 57.378 58.000 -0.031 0.000 0.937 125 F CB 2.147 41.127 39.000 -0.034 0.000 1.146 125 F HN 0.563 nan 8.300 nan 0.000 0.442 126 G N 0.746 109.632 108.800 0.144 0.000 2.828 126 G HA2 0.503 4.458 3.960 -0.008 0.000 0.244 126 G HA3 0.503 4.458 3.960 -0.008 0.000 0.244 126 G C 0.666 175.605 174.900 0.065 0.000 1.365 126 G CA -0.269 44.876 45.100 0.075 0.000 1.041 126 G HN 0.735 nan 8.290 nan 0.000 0.560 127 A N -0.900 121.942 122.820 0.038 0.000 2.067 127 A HA 0.011 4.327 4.320 -0.008 0.000 0.219 127 A C 1.741 179.340 177.584 0.025 0.000 1.158 127 A CA 1.356 53.407 52.037 0.024 0.000 0.661 127 A CB -0.422 18.587 19.000 0.016 0.000 0.801 127 A HN 0.624 nan 8.150 nan 0.000 0.452 128 N N -0.113 118.609 118.700 0.036 0.000 2.270 128 N HA 0.056 4.792 4.740 -0.008 0.000 0.198 128 N C 0.541 176.081 175.510 0.049 0.000 1.117 128 N CA 0.280 53.352 53.050 0.037 0.000 0.845 128 N CB 0.318 38.827 38.487 0.035 0.000 0.980 128 N HN 0.516 nan 8.380 nan 0.000 0.486 129 S N -0.134 115.603 115.700 0.061 0.000 2.626 129 S HA 0.069 4.535 4.470 -0.008 0.000 0.257 129 S C 1.619 176.221 174.600 0.004 0.000 1.288 129 S CA -0.618 57.626 58.200 0.074 0.000 0.980 129 S CB 0.951 64.241 63.200 0.149 0.000 0.975 129 S HN 0.025 nan 8.310 nan 0.000 0.577 130 V N -1.307 118.584 119.914 -0.039 0.000 3.129 130 V HA 0.314 4.430 4.120 -0.008 0.000 0.259 130 V C 0.685 176.663 176.094 -0.194 0.000 1.116 130 V CA 0.318 62.596 62.300 -0.036 0.000 1.127 130 V CB -1.252 30.593 31.823 0.038 0.000 0.742 130 V HN 0.636 nan 8.190 nan 0.000 0.474 131 L N 0.827 121.806 121.223 -0.407 0.000 2.418 131 L HA 0.372 4.707 4.340 -0.008 0.000 0.265 131 L C 0.638 177.317 176.870 -0.318 0.000 1.143 131 L CA -0.534 53.956 54.840 -0.582 0.000 0.809 131 L CB 0.503 42.068 42.059 -0.823 0.000 1.124 131 L HN 0.045 nan 8.230 nan 0.000 0.456 132 K N 2.409 122.631 120.400 -0.296 0.000 2.518 132 K HA -0.020 4.295 4.320 -0.008 0.000 0.276 132 K C -1.414 175.102 176.600 -0.139 0.000 0.974 132 K CA -0.847 55.331 56.287 -0.181 0.000 0.986 132 K CB 0.485 32.878 32.500 -0.178 0.000 0.901 132 K HN 0.372 nan 8.250 nan 0.000 0.497 133 P HA -0.214 nan 4.420 nan 0.000 0.220 133 P C 0.640 177.918 177.300 -0.037 0.000 1.148 133 P CA 1.350 64.423 63.100 -0.045 0.000 0.803 133 P CB 0.129 31.811 31.700 -0.029 0.000 0.782 134 E N 0.400 120.565 120.200 -0.058 0.000 2.478 134 E HA -0.056 4.290 4.350 -0.008 0.000 0.198 134 E C 0.438 177.009 176.600 -0.048 0.000 1.046 134 E CA 0.181 56.551 56.400 -0.050 0.000 0.870 134 E CB -0.552 29.110 29.700 -0.064 0.000 0.818 134 E HN 0.307 nan 8.360 nan 0.000 0.527 135 I N 1.818 122.344 120.570 -0.073 0.000 2.315 135 I HA 0.121 4.286 4.170 -0.008 0.000 0.291 135 I C 1.075 177.238 176.117 0.075 0.000 1.006 135 I CA -0.234 61.040 61.300 -0.043 0.000 1.265 135 I CB 1.385 39.280 38.000 -0.174 0.000 1.387 135 I HN -0.133 nan 8.210 nan 0.000 0.475 136 K N 5.255 125.753 120.400 0.163 0.000 2.491 136 K HA 0.305 4.620 4.320 -0.008 0.000 0.211 136 K C 0.472 177.188 176.600 0.194 0.000 1.210 136 K CA -0.320 56.078 56.287 0.185 0.000 1.003 136 K CB 1.323 33.874 32.500 0.086 0.000 1.009 136 K HN 0.452 nan 8.250 nan 0.000 0.577 137 R N 0.296 120.943 120.500 0.244 0.000 2.837 137 R HA 0.544 4.879 4.340 -0.008 0.000 0.271 137 R C -1.021 175.342 176.300 0.105 0.000 0.993 137 R CA -0.519 55.593 56.100 0.021 0.000 0.931 137 R CB 2.161 32.428 30.300 -0.054 0.000 1.206 137 R HN 0.150 nan 8.270 nan 0.000 0.474 138 G N 1.019 109.611 108.800 -0.346 0.000 2.650 138 G HA2 0.563 4.519 3.960 -0.008 0.000 0.310 138 G HA3 0.563 4.519 3.960 -0.008 0.000 0.310 138 G C -1.842 172.485 174.900 -0.954 0.000 1.270 138 G CA -0.622 44.302 45.100 -0.294 0.000 0.810 138 G HN 0.350 nan 8.290 nan 0.000 0.493 139 F N -0.638 119.396 119.950 0.140 0.000 2.631 139 F HA 0.736 5.258 4.527 -0.008 0.000 0.308 139 F C -0.236 175.658 175.800 0.157 0.000 1.097 139 F CA -0.763 57.305 58.000 0.112 0.000 0.952 139 F CB 2.855 41.930 39.000 0.125 0.000 1.307 139 F HN 0.506 nan 8.300 nan 0.000 0.450 140 E N 1.167 121.556 120.200 0.315 0.000 2.292 140 E HA 0.559 4.905 4.350 -0.008 0.000 0.272 140 E C -1.879 174.896 176.600 0.291 0.000 0.881 140 E CA -0.712 55.812 56.400 0.206 0.000 0.754 140 E CB 2.566 32.309 29.700 0.073 0.000 1.201 140 E HN 0.574 nan 8.360 nan 0.000 0.425 141 Y N -0.662 119.754 120.300 0.194 0.000 2.689 141 Y HA 0.659 5.205 4.550 -0.007 0.000 0.333 141 Y C -0.954 175.107 175.900 0.269 0.000 1.190 141 Y CA -1.182 57.032 58.100 0.190 0.000 1.063 141 Y CB 0.935 39.484 38.460 0.148 0.000 1.294 141 Y HN 0.191 nan 8.280 nan 0.000 0.466 142 S N 1.461 117.384 115.700 0.371 0.000 2.578 142 S HA 0.616 5.082 4.470 -0.008 0.000 0.283 142 S C -1.236 173.593 174.600 0.383 0.000 1.195 142 S CA -0.423 57.963 58.200 0.311 0.000 1.050 142 S CB 1.000 64.336 63.200 0.226 0.000 1.012 142 S HN 0.658 nan 8.310 nan 0.000 0.511 143 D N -0.593 119.999 120.400 0.320 0.000 2.838 143 D HA 0.510 5.145 4.640 -0.008 0.000 0.334 143 D C -1.171 175.298 176.300 0.282 0.000 1.315 143 D CA -0.219 53.903 54.000 0.204 0.000 0.917 143 D CB 1.606 42.320 40.800 -0.143 0.000 1.435 143 D HN 0.548 nan 8.370 nan 0.000 0.517 144 C N 0.068 119.481 119.300 0.188 0.000 2.779 144 C HA 0.650 5.106 4.460 -0.008 0.000 0.314 144 C C -0.935 174.103 174.990 0.081 0.000 1.231 144 C CA -0.780 58.312 59.018 0.124 0.000 1.652 144 C CB 1.324 29.098 27.740 0.056 0.000 2.198 144 C HN 0.645 nan 8.230 nan 0.000 0.483 145 W N 0.745 121.833 121.300 -0.353 0.000 2.606 145 W HA 0.720 5.376 4.660 -0.007 0.000 0.332 145 W C -0.991 175.272 176.519 -0.427 0.000 1.052 145 W CA -0.415 56.661 57.345 -0.448 0.000 1.223 145 W CB 1.197 30.220 29.460 -0.728 0.000 1.383 145 W HN 0.542 nan 8.180 nan 0.000 0.524 146 V N 6.257 125.731 119.914 -0.734 0.000 2.841 146 V HA 0.231 4.346 4.120 -0.008 0.000 0.310 146 V C -1.024 174.463 176.094 -1.011 0.000 1.090 146 V CA -0.735 61.228 62.300 -0.562 0.000 0.930 146 V CB 1.998 33.643 31.823 -0.297 0.000 1.014 146 V HN 0.471 nan 8.190 nan 0.000 0.425 147 D N 4.415 124.534 120.400 -0.469 0.000 2.441 147 D HA 0.051 4.686 4.640 -0.008 0.000 0.243 147 D C 1.021 177.183 176.300 -0.230 0.000 1.257 147 D CA 0.243 54.094 54.000 -0.249 0.000 1.027 147 D CB 0.924 41.787 40.800 0.105 0.000 1.084 147 D HN 0.776 nan 8.370 nan 0.000 0.514 148 D N 2.919 123.134 120.400 -0.307 0.000 2.106 148 D HA -0.257 4.378 4.640 -0.008 0.000 0.191 148 D C 1.692 177.899 176.300 -0.156 0.000 0.997 148 D CA 1.538 55.395 54.000 -0.240 0.000 0.834 148 D CB -0.617 40.034 40.800 -0.247 0.000 0.956 148 D HN 0.307 nan 8.370 nan 0.000 0.448 149 A N 0.341 123.104 122.820 -0.096 0.000 1.978 149 A HA -0.151 4.164 4.320 -0.008 0.000 0.220 149 A C 2.340 179.906 177.584 -0.030 0.000 1.170 149 A CA 1.489 53.498 52.037 -0.047 0.000 0.636 149 A CB -0.518 18.491 19.000 0.014 0.000 0.810 149 A HN 0.216 nan 8.150 nan 0.000 0.448 150 R N -1.458 119.027 120.500 -0.024 0.000 2.200 150 R HA 0.072 4.407 4.340 -0.008 0.000 0.208 150 R C 1.896 178.177 176.300 -0.032 0.000 1.033 150 R CA 0.720 56.822 56.100 0.003 0.000 1.000 150 R CB -0.344 29.958 30.300 0.003 0.000 0.906 150 R HN 0.481 nan 8.270 nan 0.000 0.462 151 L N 0.800 121.959 121.223 -0.107 0.000 2.056 151 L HA -0.126 4.209 4.340 -0.008 0.000 0.207 151 L C 2.055 178.809 176.870 -0.194 0.000 1.078 151 L CA 1.500 56.248 54.840 -0.153 0.000 0.749 151 L CB -0.306 41.620 42.059 -0.221 0.000 0.901 151 L HN -0.155 nan 8.230 nan 0.000 0.433 152 V N -0.201 119.593 119.914 -0.200 0.000 2.233 152 V HA -0.311 3.804 4.120 -0.008 0.000 0.247 152 V C 2.495 178.519 176.094 -0.117 0.000 1.050 152 V CA 1.863 64.043 62.300 -0.200 0.000 1.010 152 V CB -1.027 30.695 31.823 -0.170 0.000 0.637 152 V HN 0.523 nan 8.190 nan 0.000 0.444 153 L N 0.943 122.144 121.223 -0.036 0.000 2.051 153 L HA -0.239 4.096 4.340 -0.008 0.000 0.214 153 L C 2.488 179.424 176.870 0.109 0.000 1.076 153 L CA 2.967 57.845 54.840 0.064 0.000 0.758 153 L CB -1.337 40.814 42.059 0.153 0.000 0.890 153 L HN 0.366 nan 8.230 nan 0.000 0.433 154 A N 0.040 122.918 122.820 0.097 0.000 1.933 154 A HA -0.228 4.087 4.320 -0.008 0.000 0.218 154 A C 1.991 179.631 177.584 0.094 0.000 1.175 154 A CA 1.695 53.815 52.037 0.139 0.000 0.628 154 A CB -0.649 18.451 19.000 0.166 0.000 0.814 154 A HN 0.665 nan 8.150 nan 0.000 0.444 155 N N 0.194 118.899 118.700 0.007 0.000 2.188 155 N HA -0.092 4.644 4.740 -0.008 0.000 0.184 155 N C 1.957 177.465 175.510 -0.004 0.000 1.018 155 N CA 1.233 54.280 53.050 -0.005 0.000 0.858 155 N CB -0.276 38.154 38.487 -0.094 0.000 0.989 155 N HN 0.490 nan 8.380 nan 0.000 0.426 156 A N 1.515 124.300 122.820 -0.059 0.000 1.930 156 A HA -0.155 4.160 4.320 -0.008 0.000 0.217 156 A C 2.163 179.811 177.584 0.106 0.000 1.175 156 A CA 1.104 53.048 52.037 -0.156 0.000 0.627 156 A CB -0.462 18.219 19.000 -0.532 0.000 0.815 156 A HN 0.300 nan 8.150 nan 0.000 0.443 157 Q N -1.738 118.231 119.800 0.283 0.000 2.084 157 Q HA -0.209 4.127 4.340 -0.008 0.000 0.202 157 Q C 2.122 178.257 176.000 0.225 0.000 0.978 157 Q CA 1.672 57.693 55.803 0.363 0.000 0.844 157 Q CB -0.287 28.625 28.738 0.289 0.000 0.898 157 Q HN 0.652 nan 8.270 nan 0.000 0.426 158 M N 0.349 120.053 119.600 0.174 0.000 2.080 158 M HA -0.177 4.298 4.480 -0.008 0.000 0.260 158 M C 1.987 178.378 176.300 0.151 0.000 1.068 158 M CA 1.422 56.824 55.300 0.170 0.000 1.109 158 M CB -0.425 32.290 32.600 0.192 0.000 1.342 158 M HN 0.011 nan 8.290 nan 0.000 0.405 159 V N -0.904 119.081 119.914 0.117 0.000 2.233 159 V HA -0.352 3.763 4.120 -0.008 0.000 0.252 159 V C 2.345 178.491 176.094 0.088 0.000 1.063 159 V CA 2.226 64.572 62.300 0.077 0.000 1.032 159 V CB -1.240 30.588 31.823 0.007 0.000 0.645 159 V HN 0.435 nan 8.190 nan 0.000 0.446 160 V N 0.097 120.100 119.914 0.148 0.000 2.392 160 V HA -0.294 3.822 4.120 -0.008 0.000 0.249 160 V C 2.620 178.772 176.094 0.097 0.000 1.059 160 V CA 2.490 64.882 62.300 0.154 0.000 1.051 160 V CB -0.849 31.131 31.823 0.262 0.000 0.658 160 V HN 0.584 nan 8.190 nan 0.000 0.455 161 R N 0.445 121.005 120.500 0.100 0.000 2.096 161 R HA -0.153 4.183 4.340 -0.008 0.000 0.235 161 R C 1.582 177.897 176.300 0.025 0.000 1.127 161 R CA 1.294 57.432 56.100 0.063 0.000 0.968 161 R CB -0.048 30.297 30.300 0.075 0.000 0.861 161 R HN 0.273 nan 8.270 nan 0.000 0.440 162 K N -0.217 120.196 120.400 0.022 0.000 2.469 162 K HA 0.149 4.464 4.320 -0.008 0.000 0.201 162 K C 0.660 177.247 176.600 -0.022 0.000 1.028 162 K CA 0.651 56.919 56.287 -0.031 0.000 1.170 162 K CB 0.621 33.087 32.500 -0.055 0.000 0.874 162 K HN 0.517 nan 8.250 nan 0.000 0.507 163 G N 0.524 109.325 108.800 0.003 0.000 2.159 163 G HA2 -0.250 3.706 3.960 -0.008 0.000 0.256 163 G HA3 -0.250 3.706 3.960 -0.008 0.000 0.256 163 G C 0.564 175.466 174.900 0.002 0.000 0.977 163 G CA 0.113 45.214 45.100 0.002 0.000 0.652 163 G HN 0.564 nan 8.290 nan 0.000 0.531 164 G N -0.684 108.120 108.800 0.006 0.000 2.588 164 G HA2 0.603 4.558 3.960 -0.008 0.000 0.281 164 G HA3 0.603 4.558 3.960 -0.008 0.000 0.281 164 G C -0.235 174.667 174.900 0.003 0.000 1.236 164 G CA -0.089 45.003 45.100 -0.013 0.000 0.969 164 G HN 0.496 nan 8.290 nan 0.000 0.504 165 E N -1.773 118.405 120.200 -0.037 0.000 2.288 165 E HA 0.560 4.906 4.350 -0.008 0.000 0.268 165 E C -1.216 175.339 176.600 -0.076 0.000 0.885 165 E CA -0.702 55.685 56.400 -0.022 0.000 0.767 165 E CB 2.928 32.591 29.700 -0.061 0.000 1.220 165 E HN 0.207 nan 8.360 nan 0.000 0.427 166 V N 3.107 123.014 119.914 -0.011 0.000 2.623 166 V HA 0.385 4.500 4.120 -0.008 0.000 0.304 166 V C -0.947 175.089 176.094 -0.097 0.000 1.054 166 V CA -0.657 61.543 62.300 -0.167 0.000 0.882 166 V CB 1.370 32.962 31.823 -0.385 0.000 1.002 166 V HN 0.520 nan 8.190 nan 0.000 0.424 167 L N 4.714 125.811 121.223 -0.210 0.000 2.362 167 L HA 0.759 5.095 4.340 -0.008 0.000 0.275 167 L C 0.314 177.078 176.870 -0.177 0.000 0.998 167 L CA -0.293 54.469 54.840 -0.131 0.000 0.820 167 L CB 2.471 44.414 42.059 -0.192 0.000 1.270 167 L HN 0.831 nan 8.230 nan 0.000 0.415 168 T N -1.494 113.009 114.554 -0.084 0.000 2.905 168 T HA 0.494 4.839 4.350 -0.008 0.000 0.283 168 T C 0.491 175.178 174.700 -0.022 0.000 1.031 168 T CA -0.792 61.252 62.100 -0.094 0.000 1.002 168 T CB 1.509 70.333 68.868 -0.074 0.000 1.200 168 T HN 0.654 nan 8.240 nan 0.000 0.560 169 R N -0.664 119.820 120.500 -0.026 0.000 3.741 169 R HA -0.128 4.207 4.340 -0.008 0.000 0.292 169 R C -0.688 175.621 176.300 0.014 0.000 1.176 169 R CA 0.974 57.075 56.100 0.002 0.000 0.794 169 R CB -2.855 27.469 30.300 0.041 0.000 1.213 169 R HN 0.787 nan 8.270 nan 0.000 0.494 170 T N 0.490 115.028 114.554 -0.026 0.000 2.934 170 T HA 0.263 4.608 4.350 -0.008 0.000 0.328 170 T C -0.240 174.429 174.700 -0.051 0.000 1.068 170 T CA -0.675 61.421 62.100 -0.008 0.000 1.018 170 T CB 1.508 70.340 68.868 -0.060 0.000 1.009 170 T HN 0.171 nan 8.240 nan 0.000 0.471 171 R N 2.631 123.120 120.500 -0.018 0.000 2.229 171 R HA 0.643 4.978 4.340 -0.008 0.000 0.328 171 R C 0.009 176.315 176.300 0.010 0.000 1.009 171 R CA -0.516 55.551 56.100 -0.056 0.000 0.864 171 R CB 0.558 30.828 30.300 -0.049 0.000 1.085 171 R HN 0.705 nan 8.270 nan 0.000 0.453 172 A N 3.181 125.980 122.820 -0.035 0.000 2.492 172 A HA 0.120 4.435 4.320 -0.008 0.000 0.254 172 A C 1.094 178.797 177.584 0.199 0.000 1.091 172 A CA 0.079 52.154 52.037 0.064 0.000 0.768 172 A CB 0.441 19.383 19.000 -0.097 0.000 1.028 172 A HN 0.941 nan 8.150 nan 0.000 0.498 173 T N -1.012 113.671 114.554 0.216 0.000 3.000 173 T HA 0.351 4.697 4.350 -0.008 0.000 0.248 173 T C 0.606 175.386 174.700 0.133 0.000 1.034 173 T CA 0.708 62.912 62.100 0.172 0.000 1.060 173 T CB -0.317 68.612 68.868 0.103 0.000 0.983 173 T HN 1.517 nan 8.240 nan 0.000 0.482 174 S N -0.087 115.711 115.700 0.162 0.000 2.565 174 S HA 0.802 5.267 4.470 -0.008 0.000 0.269 174 S C -1.576 173.126 174.600 0.170 0.000 1.153 174 S CA -0.676 57.559 58.200 0.058 0.000 0.835 174 S CB 1.601 64.802 63.200 0.003 0.000 1.122 174 S HN 1.005 nan 8.310 nan 0.000 0.462 175 A N 1.488 124.372 122.820 0.106 0.000 2.459 175 A HA 0.911 5.226 4.320 -0.008 0.000 0.296 175 A C -0.585 177.196 177.584 0.328 0.000 1.039 175 A CA -1.006 51.177 52.037 0.244 0.000 0.698 175 A CB 1.302 20.407 19.000 0.176 0.000 1.261 175 A HN 1.187 nan 8.150 nan 0.000 0.405 176 R N 1.622 122.380 120.500 0.430 0.000 2.698 176 R HA 0.691 5.026 4.340 -0.008 0.000 0.275 176 R C -1.132 175.230 176.300 0.103 0.000 1.001 176 R CA -0.946 55.319 56.100 0.274 0.000 0.896 176 R CB 1.685 32.072 30.300 0.143 0.000 1.218 176 R HN 0.623 nan 8.270 nan 0.000 0.462 177 R N 1.317 121.690 120.500 -0.213 0.000 2.340 177 R HA 0.228 4.563 4.340 -0.008 0.000 0.300 177 R C -0.666 175.520 176.300 -0.191 0.000 1.069 177 R CA -0.194 55.634 56.100 -0.452 0.000 0.984 177 R CB 1.080 31.013 30.300 -0.611 0.000 1.003 177 R HN 0.613 nan 8.270 nan 0.000 0.459 178 E N 2.274 122.382 120.200 -0.154 0.000 2.287 178 E HA 0.117 4.462 4.350 -0.008 0.000 0.274 178 E C -1.005 175.553 176.600 -0.071 0.000 0.896 178 E CA -0.618 55.737 56.400 -0.076 0.000 0.788 178 E CB 1.748 31.436 29.700 -0.020 0.000 1.244 178 E HN 0.619 nan 8.360 nan 0.000 0.408 179 N N 1.878 120.539 118.700 -0.064 0.000 2.725 179 N HA -0.287 4.448 4.740 -0.008 0.000 0.251 179 N C 0.709 176.185 175.510 -0.058 0.000 1.031 179 N CA 0.509 53.531 53.050 -0.047 0.000 0.720 179 N CB -0.761 37.713 38.487 -0.023 0.000 0.930 179 N HN 0.990 nan 8.380 nan 0.000 0.543 180 G N -1.650 107.092 108.800 -0.097 0.000 2.253 180 G HA2 -0.320 3.635 3.960 -0.008 0.000 0.251 180 G HA3 -0.320 3.635 3.960 -0.008 0.000 0.251 180 G C 0.039 174.863 174.900 -0.127 0.000 0.998 180 G CA 0.570 45.609 45.100 -0.102 0.000 0.621 180 G HN 0.361 nan 8.290 nan 0.000 0.524 181 L N -0.805 120.348 121.223 -0.118 0.000 2.333 181 L HA 0.666 5.001 4.340 -0.008 0.000 0.269 181 L C 0.149 176.941 176.870 -0.130 0.000 1.010 181 L CA -1.343 53.459 54.840 -0.063 0.000 0.818 181 L CB 1.210 43.290 42.059 0.035 0.000 1.306 181 L HN 0.175 nan 8.230 nan 0.000 0.430 182 W N 2.509 123.841 121.300 0.053 0.000 2.238 182 W HA 0.329 4.985 4.660 -0.008 0.000 0.321 182 W C -0.152 176.419 176.519 0.087 0.000 1.293 182 W CA -0.351 57.033 57.345 0.066 0.000 1.204 182 W CB 0.621 30.121 29.460 0.068 0.000 1.167 182 W HN 0.063 nan 8.180 nan 0.000 0.553 183 I N 4.596 125.371 120.570 0.341 0.000 2.330 183 I HA 0.226 4.391 4.170 -0.008 0.000 0.289 183 I C -0.467 175.830 176.117 0.300 0.000 1.001 183 I CA -0.907 60.551 61.300 0.264 0.000 1.193 183 I CB 0.754 38.853 38.000 0.165 0.000 1.345 183 I HN 0.015 nan 8.210 nan 0.000 0.461 184 V N 6.886 126.986 119.914 0.309 0.000 2.357 184 V HA 0.321 4.437 4.120 -0.008 0.000 0.284 184 V C 0.168 176.442 176.094 0.299 0.000 1.018 184 V CA -0.708 61.780 62.300 0.314 0.000 0.841 184 V CB 1.728 33.746 31.823 0.324 0.000 0.991 184 V HN 0.674 nan 8.190 nan 0.000 0.437 185 E N 2.961 123.293 120.200 0.219 0.000 2.204 185 E HA 0.827 5.172 4.350 -0.008 0.000 0.276 185 E C -0.325 176.398 176.600 0.205 0.000 0.974 185 E CA -0.487 56.004 56.400 0.152 0.000 0.815 185 E CB 2.221 31.977 29.700 0.093 0.000 1.119 185 E HN 0.840 nan 8.360 nan 0.000 0.393 186 A N 2.517 125.455 122.820 0.197 0.000 2.606 186 A HA 0.557 4.872 4.320 -0.008 0.000 0.293 186 A C -1.412 176.332 177.584 0.266 0.000 1.082 186 A CA -0.665 51.522 52.037 0.250 0.000 0.685 186 A CB 1.917 21.149 19.000 0.387 0.000 1.284 186 A HN 0.658 nan 8.150 nan 0.000 0.408 187 E N 1.002 121.337 120.200 0.226 0.000 2.292 187 E HA 0.303 4.649 4.350 -0.008 0.000 0.272 187 E C -1.537 175.188 176.600 0.208 0.000 0.881 187 E CA -0.606 55.917 56.400 0.206 0.000 0.754 187 E CB 1.669 31.429 29.700 0.100 0.000 1.201 187 E HN 0.693 nan 8.360 nan 0.000 0.425 188 D N 5.098 125.646 120.400 0.247 0.000 2.343 188 D HA 0.041 4.677 4.640 -0.008 0.000 0.255 188 D C 1.399 177.758 176.300 0.099 0.000 1.187 188 D CA -0.204 53.917 54.000 0.201 0.000 0.875 188 D CB 0.798 41.732 40.800 0.224 0.000 1.136 188 D HN 0.650 nan 8.370 nan 0.000 0.469 189 I N 0.854 121.465 120.570 0.068 0.000 3.001 189 I HA -0.094 4.071 4.170 -0.008 0.000 0.268 189 I C 0.504 176.644 176.117 0.037 0.000 1.267 189 I CA 0.580 61.903 61.300 0.040 0.000 1.472 189 I CB 0.090 38.100 38.000 0.016 0.000 1.089 189 I HN 0.136 nan 8.210 nan 0.000 0.468 190 D N 1.496 121.922 120.400 0.044 0.000 2.652 190 D HA -0.057 4.579 4.640 -0.008 0.000 0.261 190 D C 2.313 178.630 176.300 0.028 0.000 1.024 190 D CA 1.995 56.016 54.000 0.036 0.000 0.958 190 D CB -0.135 40.689 40.800 0.040 0.000 1.113 190 D HN 0.464 nan 8.370 nan 0.000 0.471 191 T N -2.321 112.251 114.554 0.030 0.000 3.081 191 T HA 0.281 4.626 4.350 -0.008 0.000 0.255 191 T C 1.721 176.420 174.700 -0.001 0.000 1.113 191 T CA 1.056 63.163 62.100 0.013 0.000 1.082 191 T CB 0.452 69.325 68.868 0.009 0.000 0.939 191 T HN 0.252 nan 8.240 nan 0.000 0.506 192 G N 1.679 110.484 108.800 0.009 0.000 2.184 192 G HA2 -0.317 3.639 3.960 -0.008 0.000 0.264 192 G HA3 -0.317 3.639 3.960 -0.008 0.000 0.264 192 G C 0.052 174.928 174.900 -0.040 0.000 0.975 192 G CA 0.334 45.431 45.100 -0.004 0.000 0.642 192 G HN 0.851 nan 8.290 nan 0.000 0.536 193 K N 1.214 121.574 120.400 -0.068 0.000 2.491 193 K HA 0.175 4.491 4.320 -0.008 0.000 0.279 193 K C 0.478 176.912 176.600 -0.278 0.000 1.026 193 K CA 0.363 56.528 56.287 -0.202 0.000 1.070 193 K CB 0.142 32.475 32.500 -0.278 0.000 0.887 193 K HN 0.337 nan 8.250 nan 0.000 0.481 194 K N 3.452 123.664 120.400 -0.313 0.000 2.118 194 K HA 0.244 4.559 4.320 -0.008 0.000 0.267 194 K C -0.994 175.326 176.600 -0.467 0.000 0.991 194 K CA -0.442 55.696 56.287 -0.249 0.000 0.916 194 K CB 0.825 33.239 32.500 -0.143 0.000 1.041 194 K HN 0.412 nan 8.250 nan 0.000 0.455 195 Y N -0.765 119.379 120.300 -0.261 0.000 2.553 195 Y HA 0.337 4.882 4.550 -0.008 0.000 0.347 195 Y C -0.134 175.369 175.900 -0.661 0.000 1.019 195 Y CA -0.920 56.833 58.100 -0.578 0.000 1.032 195 Y CB 2.582 40.468 38.460 -0.956 0.000 1.284 195 Y HN 0.478 nan 8.280 nan 0.000 0.466 196 S N 2.305 117.613 115.700 -0.654 0.000 2.575 196 S HA 0.653 5.118 4.470 -0.008 0.000 0.278 196 S C -1.887 172.403 174.600 -0.517 0.000 1.139 196 S CA -0.512 57.441 58.200 -0.411 0.000 0.954 196 S CB 0.771 63.870 63.200 -0.167 0.000 1.054 196 S HN 0.627 nan 8.310 nan 0.000 0.483 197 W N 2.182 123.540 121.300 0.097 0.000 2.975 197 W HA 0.487 5.143 4.660 -0.008 0.000 0.342 197 W C -0.457 176.119 176.519 0.096 0.000 1.168 197 W CA -0.729 56.666 57.345 0.083 0.000 1.141 197 W CB 1.684 31.178 29.460 0.057 0.000 1.445 197 W HN 0.564 nan 8.180 nan 0.000 0.560 198 Q N 0.849 120.855 119.800 0.344 0.000 2.266 198 Q HA 0.745 5.080 4.340 -0.008 0.000 0.261 198 Q C -0.664 175.490 176.000 0.258 0.000 0.985 198 Q CA -0.540 55.419 55.803 0.260 0.000 0.873 198 Q CB 2.474 31.320 28.738 0.179 0.000 1.306 198 Q HN 0.427 nan 8.270 nan 0.000 0.447 199 A N 1.326 124.310 122.820 0.274 0.000 2.539 199 A HA 0.444 4.760 4.320 -0.008 0.000 0.296 199 A C -0.191 177.577 177.584 0.306 0.000 1.073 199 A CA -0.681 51.509 52.037 0.254 0.000 0.700 199 A CB 1.377 20.497 19.000 0.200 0.000 1.296 199 A HN 0.846 nan 8.150 nan 0.000 0.405 200 R N 0.510 121.171 120.500 0.268 0.000 2.153 200 R HA 0.180 4.515 4.340 -0.008 0.000 0.218 200 R C 0.889 177.377 176.300 0.314 0.000 1.072 200 R CA 1.109 57.351 56.100 0.237 0.000 0.990 200 R CB 0.301 30.714 30.300 0.188 0.000 0.889 200 R HN 0.786 nan 8.270 nan 0.000 0.452 201 G N 0.079 109.112 108.800 0.389 0.000 2.696 201 G HA2 0.527 4.482 3.960 -0.008 0.000 0.295 201 G HA3 0.527 4.482 3.960 -0.008 0.000 0.295 201 G C -2.153 172.768 174.900 0.035 0.000 1.398 201 G CA -0.559 44.733 45.100 0.319 0.000 0.920 201 G HN -0.034 nan 8.290 nan 0.000 0.492 202 L N 1.243 122.322 121.223 -0.240 0.000 2.410 202 L HA 0.753 5.088 4.340 -0.008 0.000 0.270 202 L C -0.960 175.714 176.870 -0.326 0.000 0.983 202 L CA -0.736 53.776 54.840 -0.546 0.000 0.822 202 L CB 2.321 43.522 42.059 -1.430 0.000 1.285 202 L HN 0.358 nan 8.230 nan 0.000 0.409 203 V N 4.288 124.039 119.914 -0.271 0.000 2.384 203 V HA 0.433 4.548 4.120 -0.008 0.000 0.287 203 V C -0.266 175.670 176.094 -0.263 0.000 1.020 203 V CA -0.669 61.511 62.300 -0.200 0.000 0.850 203 V CB 1.448 33.186 31.823 -0.141 0.000 0.987 203 V HN 0.768 nan 8.190 nan 0.000 0.436 204 N N 4.321 122.884 118.700 -0.228 0.000 2.602 204 N HA 0.401 5.137 4.740 -0.008 0.000 0.238 204 N C 0.126 175.519 175.510 -0.196 0.000 1.084 204 N CA -0.172 52.727 53.050 -0.252 0.000 0.952 204 N CB 1.322 39.666 38.487 -0.239 0.000 1.244 204 N HN 0.772 nan 8.380 nan 0.000 0.512 205 A N 2.552 125.242 122.820 -0.217 0.000 2.911 205 A HA 0.151 4.466 4.320 -0.008 0.000 0.304 205 A C 1.039 178.531 177.584 -0.153 0.000 1.144 205 A CA -0.414 51.520 52.037 -0.172 0.000 0.988 205 A CB -0.696 18.209 19.000 -0.157 0.000 1.141 205 A HN 0.567 nan 8.150 nan 0.000 0.552 206 T N -3.565 110.907 114.554 -0.136 0.000 3.272 206 T HA 0.412 4.757 4.350 -0.008 0.000 0.250 206 T C 1.473 176.261 174.700 0.146 0.000 1.082 206 T CA 0.935 63.013 62.100 -0.036 0.000 0.968 206 T CB -0.384 68.447 68.868 -0.062 0.000 1.015 206 T HN 1.591 nan 8.240 nan 0.000 0.563 207 G N 2.830 111.651 108.800 0.035 0.000 2.672 207 G HA2 -0.319 3.636 3.960 -0.008 0.000 0.332 207 G HA3 -0.319 3.636 3.960 -0.008 0.000 0.332 207 G C -1.177 173.736 174.900 0.022 0.000 1.213 207 G CA 0.399 45.518 45.100 0.033 0.000 0.980 207 G HN 0.480 nan 8.290 nan 0.000 0.548 208 P HA -0.008 nan 4.420 nan 0.000 0.222 208 P C 1.261 178.380 177.300 -0.302 0.000 1.147 208 P CA 1.786 64.715 63.100 -0.286 0.000 0.790 208 P CB -0.105 31.207 31.700 -0.647 0.000 0.780 209 W N -1.096 120.212 121.300 0.013 0.000 3.256 209 W HA 0.146 4.802 4.660 -0.008 0.000 0.269 209 W C 1.804 178.374 176.519 0.085 0.000 1.310 209 W CA -0.177 57.198 57.345 0.051 0.000 1.673 209 W CB -0.501 28.980 29.460 0.036 0.000 1.115 209 W HN -0.157 nan 8.180 nan 0.000 0.686 210 V N 1.799 121.832 119.914 0.198 0.000 2.324 210 V HA -0.355 3.761 4.120 -0.008 0.000 0.250 210 V C 2.398 178.718 176.094 0.377 0.000 1.060 210 V CA 2.707 65.097 62.300 0.149 0.000 1.042 210 V CB -0.208 31.500 31.823 -0.192 0.000 0.650 210 V HN 0.130 nan 8.190 nan 0.000 0.450 211 K N -1.059 119.548 120.400 0.345 0.000 2.098 211 K HA -0.136 4.180 4.320 -0.008 0.000 0.203 211 K C 2.337 179.139 176.600 0.337 0.000 1.051 211 K CA 1.227 57.748 56.287 0.389 0.000 0.957 211 K CB -0.425 32.233 32.500 0.262 0.000 0.738 211 K HN 0.526 nan 8.250 nan 0.000 0.447 212 Q N 0.082 120.047 119.800 0.274 0.000 2.112 212 Q HA -0.225 4.110 4.340 -0.008 0.000 0.206 212 Q C 1.858 178.015 176.000 0.263 0.000 0.987 212 Q CA 1.692 57.649 55.803 0.256 0.000 0.858 212 Q CB -0.207 28.704 28.738 0.288 0.000 0.905 212 Q HN 0.402 nan 8.270 nan 0.000 0.420 213 F N 0.090 120.139 119.950 0.166 0.000 2.171 213 F HA -0.174 4.348 4.527 -0.008 0.000 0.300 213 F C 1.720 177.525 175.800 0.008 0.000 1.090 213 F CA 1.069 59.093 58.000 0.040 0.000 1.293 213 F CB -0.437 38.534 39.000 -0.049 0.000 1.013 213 F HN 0.037 nan 8.300 nan 0.000 0.486 214 F N 0.914 120.893 119.950 0.049 0.000 2.095 214 F HA -0.263 4.260 4.527 -0.008 0.000 0.298 214 F C 2.386 178.139 175.800 -0.079 0.000 1.104 214 F CA 1.954 59.949 58.000 -0.007 0.000 1.232 214 F CB -0.736 38.328 39.000 0.107 0.000 0.987 214 F HN -0.043 nan 8.300 nan 0.000 0.475 215 D N -0.113 120.395 120.400 0.179 0.000 2.084 215 D HA -0.143 4.493 4.640 -0.008 0.000 0.194 215 D C 1.700 177.974 176.300 -0.043 0.000 0.990 215 D CA 1.694 55.757 54.000 0.105 0.000 0.826 215 D CB -0.437 40.438 40.800 0.126 0.000 0.971 215 D HN 0.285 nan 8.370 nan 0.000 0.453 216 D N -0.799 119.519 120.400 -0.136 0.000 2.324 216 D HA 0.069 4.704 4.640 -0.008 0.000 0.212 216 D C 2.071 178.070 176.300 -0.501 0.000 0.984 216 D CA 0.711 54.572 54.000 -0.231 0.000 0.885 216 D CB -0.298 40.474 40.800 -0.047 0.000 0.996 216 D HN 0.224 nan 8.370 nan 0.000 0.505 217 G N 0.098 108.483 108.800 -0.691 0.000 2.426 217 G HA2 -0.047 3.908 3.960 -0.008 0.000 0.214 217 G HA3 -0.047 3.908 3.960 -0.008 0.000 0.214 217 G C 1.445 175.833 174.900 -0.853 0.000 1.156 217 G CA 0.178 44.650 45.100 -1.047 0.000 0.802 217 G HN 0.128 nan 8.290 nan 0.000 0.534 218 M N -0.924 118.244 119.600 -0.720 0.000 2.338 218 M HA 0.236 4.711 4.480 -0.008 0.000 0.276 218 M C 0.177 176.419 176.300 -0.097 0.000 1.057 218 M CA -0.170 54.932 55.300 -0.329 0.000 1.079 218 M CB 0.568 33.015 32.600 -0.255 0.000 1.547 218 M HN 0.162 nan 8.290 nan 0.000 0.549 219 H N 1.086 120.143 119.070 -0.022 0.000 2.655 219 H HA -0.113 4.438 4.556 -0.008 0.000 0.313 219 H C -0.684 174.702 175.328 0.097 0.000 1.141 219 H CA 0.748 56.819 56.048 0.038 0.000 1.138 219 H CB -2.105 27.672 29.762 0.024 0.000 1.446 219 H HN 0.357 nan 8.280 nan 0.000 0.415 220 L N 0.969 122.339 121.223 0.245 0.000 2.333 220 L HA 0.452 4.787 4.340 -0.008 0.000 0.269 220 L C -1.747 175.299 176.870 0.293 0.000 1.010 220 L CA -1.868 53.155 54.840 0.304 0.000 0.818 220 L CB 1.988 44.300 42.059 0.423 0.000 1.306 220 L HN -0.106 nan 8.230 nan 0.000 0.430 221 P HA 0.061 nan 4.420 nan 0.000 0.280 221 P C -0.619 176.505 177.300 -0.293 0.000 1.244 221 P CA -0.264 62.823 63.100 -0.023 0.000 0.784 221 P CB 1.382 33.044 31.700 -0.063 0.000 0.913 222 S N 3.778 119.181 115.700 -0.494 0.000 2.531 222 S HA 0.187 4.653 4.470 -0.008 0.000 0.279 222 S C -0.925 173.280 174.600 -0.659 0.000 1.305 222 S CA -1.248 56.354 58.200 -0.998 0.000 1.058 222 S CB -0.153 62.770 63.200 -0.462 0.000 0.899 222 S HN 0.326 nan 8.310 nan 0.000 0.493 223 P HA 0.020 nan 4.420 nan 0.000 0.222 223 P C -0.683 175.916 177.300 -1.169 0.000 1.147 223 P CA 1.108 63.718 63.100 -0.816 0.000 0.790 223 P CB 0.003 31.274 31.700 -0.715 0.000 0.780 224 Y N -1.337 118.542 120.300 -0.702 0.000 2.581 224 Y HA 0.592 5.137 4.550 -0.008 0.000 0.345 224 Y C 1.051 176.753 175.900 -0.330 0.000 1.036 224 Y CA -1.132 56.586 58.100 -0.635 0.000 1.042 224 Y CB 1.079 38.913 38.460 -1.043 0.000 1.289 224 Y HN -0.221 nan 8.280 nan 0.000 0.471 225 G N 0.846 109.642 108.800 -0.007 0.000 2.537 225 G HA2 0.491 4.446 3.960 -0.008 0.000 0.273 225 G HA3 0.491 4.446 3.960 -0.008 0.000 0.273 225 G C -1.477 173.505 174.900 0.136 0.000 1.189 225 G CA -0.271 44.859 45.100 0.052 0.000 0.881 225 G HN 0.476 nan 8.290 nan 0.000 0.535 226 I N -0.077 120.578 120.570 0.142 0.000 2.465 226 I HA 0.444 4.610 4.170 -0.008 0.000 0.291 226 I C -0.351 175.802 176.117 0.059 0.000 1.014 226 I CA -0.960 60.422 61.300 0.137 0.000 1.093 226 I CB 1.676 39.776 38.000 0.167 0.000 1.267 226 I HN 0.272 nan 8.210 nan 0.000 0.431 227 R N 7.714 128.236 120.500 0.036 0.000 2.294 227 R HA 0.487 4.823 4.340 -0.008 0.000 0.319 227 R C -1.236 175.066 176.300 0.003 0.000 0.984 227 R CA -0.720 55.386 56.100 0.011 0.000 0.861 227 R CB 1.058 31.354 30.300 -0.006 0.000 1.104 227 R HN 0.582 nan 8.270 nan 0.000 0.451 228 L N 4.954 126.182 121.223 0.009 0.000 2.261 228 L HA 0.379 4.714 4.340 -0.008 0.000 0.289 228 L C -0.060 176.817 176.870 0.012 0.000 1.059 228 L CA -0.387 54.454 54.840 0.002 0.000 0.816 228 L CB 0.664 42.761 42.059 0.063 0.000 1.191 228 L HN 0.301 nan 8.230 nan 0.000 0.431 229 I N 4.290 124.838 120.570 -0.037 0.000 2.420 229 I HA 0.220 4.385 4.170 -0.008 0.000 0.282 229 I C 0.220 176.285 176.117 -0.086 0.000 1.019 229 I CA -0.595 60.682 61.300 -0.039 0.000 1.130 229 I CB 1.539 39.513 38.000 -0.042 0.000 1.262 229 I HN 0.584 nan 8.210 nan 0.000 0.454 230 K N 4.479 124.821 120.400 -0.098 0.000 2.401 230 K HA 0.477 4.792 4.320 -0.008 0.000 0.278 230 K C 0.091 176.603 176.600 -0.147 0.000 1.018 230 K CA -0.017 56.166 56.287 -0.174 0.000 0.981 230 K CB 0.859 33.263 32.500 -0.159 0.000 0.933 230 K HN 0.843 nan 8.250 nan 0.000 0.477 231 G N 1.712 110.417 108.800 -0.158 0.000 2.638 231 G HA2 0.452 4.407 3.960 -0.008 0.000 0.302 231 G HA3 0.452 4.407 3.960 -0.008 0.000 0.302 231 G C -1.376 173.390 174.900 -0.223 0.000 1.365 231 G CA -0.614 44.375 45.100 -0.186 0.000 0.987 231 G HN 0.565 nan 8.290 nan 0.000 0.495 232 S N -0.201 115.306 115.700 -0.321 0.000 2.648 232 S HA 0.768 5.233 4.470 -0.008 0.000 0.305 232 S C -1.087 173.145 174.600 -0.613 0.000 1.094 232 S CA -0.590 57.390 58.200 -0.367 0.000 0.983 232 S CB 1.585 64.615 63.200 -0.284 0.000 1.101 232 S HN 0.690 nan 8.310 nan 0.000 0.514 233 H N 0.148 118.800 119.070 -0.696 0.000 2.851 233 H HA 0.622 5.173 4.556 -0.008 0.000 0.372 233 H C -0.445 174.510 175.328 -0.622 0.000 1.158 233 H CA -0.742 54.856 56.048 -0.749 0.000 1.159 233 H CB 1.156 30.087 29.762 -1.384 0.000 1.757 233 H HN 0.586 nan 8.280 nan 0.000 0.546 234 I N -0.552 119.855 120.570 -0.272 0.000 2.648 234 I HA 0.774 4.939 4.170 -0.008 0.000 0.304 234 I C -1.072 174.969 176.117 -0.128 0.000 1.009 234 I CA -1.185 59.989 61.300 -0.211 0.000 1.114 234 I CB 1.948 39.857 38.000 -0.150 0.000 1.293 234 I HN 0.200 nan 8.210 nan 0.000 0.449 235 V N 4.943 124.827 119.914 -0.050 0.000 2.588 235 V HA 0.596 4.711 4.120 -0.008 0.000 0.304 235 V C 0.035 176.172 176.094 0.073 0.000 1.042 235 V CA -0.534 61.805 62.300 0.064 0.000 0.877 235 V CB 1.763 33.714 31.823 0.212 0.000 0.996 235 V HN 0.721 nan 8.190 nan 0.000 0.425 236 V N 2.858 122.831 119.914 0.098 0.000 3.074 236 V HA 0.773 4.888 4.120 -0.008 0.000 0.314 236 V C -2.821 173.414 176.094 0.236 0.000 1.117 236 V CA -3.131 59.223 62.300 0.089 0.000 1.014 236 V CB 1.890 33.672 31.823 -0.067 0.000 1.057 236 V HN 0.624 nan 8.190 nan 0.000 0.438 237 P HA 0.097 nan 4.420 nan 0.000 0.266 237 P C -0.386 176.933 177.300 0.033 0.000 1.186 237 P CA 0.034 63.214 63.100 0.134 0.000 0.767 237 P CB 0.189 31.916 31.700 0.046 0.000 0.820 238 R N 1.737 122.220 120.500 -0.029 0.000 2.570 238 R HA 0.056 4.391 4.340 -0.008 0.000 0.277 238 R C 0.868 177.090 176.300 -0.130 0.000 1.039 238 R CA -0.367 55.686 56.100 -0.078 0.000 1.065 238 R CB -0.195 30.050 30.300 -0.092 0.000 0.964 238 R HN 0.331 nan 8.270 nan 0.000 0.428 239 V N -0.586 119.180 119.914 -0.246 0.000 3.041 239 V HA 0.027 4.142 4.120 -0.008 0.000 0.260 239 V C 0.199 176.247 176.094 -0.077 0.000 1.105 239 V CA 1.197 63.375 62.300 -0.203 0.000 1.125 239 V CB -1.670 29.977 31.823 -0.293 0.000 0.730 239 V HN 1.079 nan 8.190 nan 0.000 0.479 240 H N -4.163 114.932 119.070 0.041 0.000 2.902 240 H HA 0.516 5.067 4.556 -0.008 0.000 0.297 240 H C 0.104 175.472 175.328 0.068 0.000 1.406 240 H CA -0.046 56.046 56.048 0.072 0.000 1.134 240 H CB 0.750 30.585 29.762 0.120 0.000 1.833 240 H HN -0.246 nan 8.280 nan 0.000 0.527 241 T N 0.146 114.888 114.554 0.314 0.000 3.107 241 T HA 0.093 4.439 4.350 -0.008 0.000 0.249 241 T C 0.205 175.051 174.700 0.243 0.000 1.096 241 T CA 0.132 62.353 62.100 0.201 0.000 1.012 241 T CB -0.179 68.759 68.868 0.118 0.000 0.977 241 T HN 0.412 nan 8.240 nan 0.000 0.527 242 Q N 1.458 121.503 119.800 0.409 0.000 2.392 242 Q HA 0.119 4.454 4.340 -0.008 0.000 0.262 242 Q C 1.257 177.404 176.000 0.245 0.000 1.003 242 Q CA 0.025 55.974 55.803 0.243 0.000 0.888 242 Q CB 0.681 29.465 28.738 0.076 0.000 1.260 242 Q HN 0.405 nan 8.270 nan 0.000 0.435 243 K N 0.780 121.256 120.400 0.127 0.000 2.459 243 K HA -0.032 4.283 4.320 -0.008 0.000 0.193 243 K C 0.154 176.791 176.600 0.060 0.000 1.030 243 K CA 0.299 56.636 56.287 0.084 0.000 1.026 243 K CB 0.353 32.876 32.500 0.038 0.000 0.809 243 K HN 0.444 nan 8.250 nan 0.000 0.504 244 Q N 1.260 121.094 119.800 0.057 0.000 2.230 244 Q HA 0.447 4.782 4.340 -0.008 0.000 0.248 244 Q C -0.599 175.368 176.000 -0.054 0.000 0.915 244 Q CA -0.560 55.193 55.803 -0.083 0.000 0.900 244 Q CB 1.304 29.930 28.738 -0.186 0.000 1.229 244 Q HN 0.156 nan 8.270 nan 0.000 0.439 245 A N 2.281 124.915 122.820 -0.311 0.000 2.354 245 A HA 0.475 4.791 4.320 -0.008 0.000 0.269 245 A C -1.135 176.341 177.584 -0.180 0.000 1.109 245 A CA -0.381 51.508 52.037 -0.245 0.000 0.800 245 A CB 0.140 18.661 19.000 -0.798 0.000 1.045 245 A HN 0.616 nan 8.150 nan 0.000 0.489 246 Y N 0.644 121.084 120.300 0.234 0.000 2.360 246 Y HA 0.527 5.072 4.550 -0.008 0.000 0.337 246 Y C 0.205 176.324 175.900 0.364 0.000 1.039 246 Y CA -0.368 57.915 58.100 0.305 0.000 1.109 246 Y CB 1.772 40.492 38.460 0.432 0.000 1.201 246 Y HN 0.615 nan 8.280 nan 0.000 0.458 247 I N 5.474 126.295 120.570 0.419 0.000 2.382 247 I HA 0.440 4.605 4.170 -0.008 0.000 0.285 247 I C -1.774 174.397 176.117 0.091 0.000 1.007 247 I CA -0.577 60.881 61.300 0.262 0.000 1.142 247 I CB 0.373 38.568 38.000 0.324 0.000 1.289 247 I HN 0.491 nan 8.210 nan 0.000 0.453 248 L N 7.120 128.301 121.223 -0.070 0.000 2.307 248 L HA 0.466 4.802 4.340 -0.008 0.000 0.284 248 L C -0.224 176.550 176.870 -0.161 0.000 1.023 248 L CA -0.659 54.039 54.840 -0.236 0.000 0.810 248 L CB 1.526 43.274 42.059 -0.517 0.000 1.231 248 L HN 0.546 nan 8.230 nan 0.000 0.423 249 Q N 3.158 122.930 119.800 -0.047 0.000 2.337 249 Q HA 0.217 4.553 4.340 -0.008 0.000 0.255 249 Q C -0.603 175.416 176.000 0.031 0.000 0.997 249 Q CA -0.030 55.763 55.803 -0.017 0.000 0.925 249 Q CB 1.172 29.908 28.738 -0.004 0.000 1.212 249 Q HN 0.542 nan 8.270 nan 0.000 0.436 250 N N 1.122 119.813 118.700 -0.015 0.000 2.463 250 N HA 0.014 4.749 4.740 -0.008 0.000 0.270 250 N C 0.594 176.100 175.510 -0.007 0.000 1.205 250 N CA -0.526 52.518 53.050 -0.010 0.000 0.974 250 N CB 0.871 39.324 38.487 -0.057 0.000 1.197 250 N HN 0.469 nan 8.380 nan 0.000 0.504 251 E N 0.507 120.712 120.200 0.008 0.000 2.401 251 E HA -0.168 4.178 4.350 -0.008 0.000 0.199 251 E C 0.184 176.797 176.600 0.022 0.000 1.023 251 E CA 0.880 57.295 56.400 0.024 0.000 0.859 251 E CB -0.149 29.584 29.700 0.055 0.000 0.780 251 E HN 0.617 nan 8.360 nan 0.000 0.523 252 D N -0.108 120.317 120.400 0.043 0.000 2.340 252 D HA 0.007 4.643 4.640 -0.008 0.000 0.217 252 D C 0.316 176.634 176.300 0.029 0.000 1.081 252 D CA -0.102 53.931 54.000 0.055 0.000 0.842 252 D CB 0.084 40.952 40.800 0.113 0.000 0.934 252 D HN -0.017 nan 8.370 nan 0.000 0.511 253 K N -0.988 119.410 120.400 -0.003 0.000 3.553 253 K HA -0.183 4.132 4.320 -0.008 0.000 0.303 253 K C 0.152 176.743 176.600 -0.014 0.000 1.327 253 K CA 0.622 56.892 56.287 -0.028 0.000 0.983 253 K CB -1.224 31.257 32.500 -0.033 0.000 1.275 253 K HN 0.277 nan 8.250 nan 0.000 0.453 254 R N 0.749 121.260 120.500 0.020 0.000 2.543 254 R HA 0.499 4.835 4.340 -0.008 0.000 0.268 254 R C 0.442 176.717 176.300 -0.041 0.000 1.067 254 R CA -0.517 55.592 56.100 0.016 0.000 1.142 254 R CB 0.397 30.743 30.300 0.077 0.000 1.110 254 R HN 0.129 nan 8.270 nan 0.000 0.549 255 I N -2.369 118.135 120.570 -0.109 0.000 2.603 255 I HA 0.535 4.701 4.170 -0.008 0.000 0.300 255 I C -0.643 175.296 176.117 -0.295 0.000 1.017 255 I CA -0.886 60.280 61.300 -0.223 0.000 1.098 255 I CB 1.969 39.782 38.000 -0.310 0.000 1.279 255 I HN 0.090 nan 8.210 nan 0.000 0.437 256 V N 4.862 124.595 119.914 -0.301 0.000 2.638 256 V HA 0.492 4.607 4.120 -0.008 0.000 0.306 256 V C -0.669 175.298 176.094 -0.213 0.000 1.052 256 V CA -0.347 61.826 62.300 -0.212 0.000 0.885 256 V CB 1.624 33.410 31.823 -0.062 0.000 0.999 256 V HN 0.551 nan 8.190 nan 0.000 0.424 257 F N 3.205 123.226 119.950 0.118 0.000 2.377 257 F HA 0.637 5.160 4.527 -0.008 0.000 0.328 257 F C 0.291 176.197 175.800 0.176 0.000 1.094 257 F CA -0.728 57.383 58.000 0.186 0.000 1.093 257 F CB 1.553 40.679 39.000 0.211 0.000 1.214 257 F HN 0.124 nan 8.300 nan 0.000 0.518 258 V N 4.529 124.712 119.914 0.448 0.000 2.357 258 V HA 0.397 4.512 4.120 -0.008 0.000 0.281 258 V C -0.392 175.880 176.094 0.296 0.000 1.015 258 V CA -0.549 61.933 62.300 0.304 0.000 0.827 258 V CB 1.047 33.045 31.823 0.291 0.000 1.018 258 V HN 0.517 nan 8.190 nan 0.000 0.432 259 I N 6.559 127.256 120.570 0.212 0.000 2.406 259 I HA 0.436 4.601 4.170 -0.008 0.000 0.290 259 I C -2.505 173.706 176.117 0.156 0.000 0.999 259 I CA -2.285 59.116 61.300 0.169 0.000 1.124 259 I CB 2.602 40.721 38.000 0.200 0.000 1.289 259 I HN 0.367 nan 8.210 nan 0.000 0.441 260 P HA -0.049 nan 4.420 nan 0.000 0.264 260 P C -1.360 176.054 177.300 0.190 0.000 1.193 260 P CA 0.153 63.322 63.100 0.115 0.000 0.763 260 P CB 0.259 32.001 31.700 0.070 0.000 0.810 261 W N 6.040 127.352 121.300 0.021 0.000 2.830 261 W HA 0.385 5.041 4.660 -0.007 0.000 0.335 261 W C -0.349 176.247 176.519 0.128 0.000 1.043 261 W CA -0.855 56.521 57.345 0.051 0.000 1.239 261 W CB 0.673 30.262 29.460 0.215 0.000 1.378 261 W HN 0.348 nan 8.180 nan 0.000 0.456 262 M N 6.418 125.935 119.600 -0.138 0.000 2.393 262 M HA -0.365 4.110 4.480 -0.008 0.000 0.201 262 M C 0.434 176.697 176.300 -0.062 0.000 0.403 262 M CA 1.722 56.932 55.300 -0.149 0.000 0.471 262 M CB -1.132 31.330 32.600 -0.230 0.000 1.669 262 M HN 0.644 nan 8.290 nan 0.000 0.864 263 D N -1.508 118.852 120.400 -0.067 0.000 2.921 263 D HA -0.245 4.390 4.640 -0.008 0.000 0.202 263 D C 0.862 177.087 176.300 -0.124 0.000 1.082 263 D CA 2.182 56.135 54.000 -0.080 0.000 1.014 263 D CB -0.651 40.098 40.800 -0.085 0.000 1.120 263 D HN 0.919 nan 8.370 nan 0.000 0.416 264 E N -1.324 118.740 120.200 -0.226 0.000 2.536 264 E HA 0.137 4.483 4.350 -0.008 0.000 0.220 264 E C -0.067 176.144 176.600 -0.649 0.000 0.876 264 E CA -0.064 56.034 56.400 -0.503 0.000 1.190 264 E CB 0.778 30.064 29.700 -0.689 0.000 1.191 264 E HN 0.054 nan 8.360 nan 0.000 0.557 265 F N 0.148 120.133 119.950 0.058 0.000 2.631 265 F HA 0.559 5.082 4.527 -0.007 0.000 0.328 265 F C -0.183 175.705 175.800 0.146 0.000 1.067 265 F CA -0.989 57.087 58.000 0.126 0.000 0.969 265 F CB 2.182 41.356 39.000 0.290 0.000 1.332 265 F HN -0.291 nan 8.300 nan 0.000 0.490 266 S N 1.152 117.047 115.700 0.324 0.000 2.521 266 S HA 0.673 5.138 4.470 -0.008 0.000 0.295 266 S C -0.822 173.886 174.600 0.179 0.000 1.098 266 S CA -0.573 57.731 58.200 0.173 0.000 0.999 266 S CB 1.437 64.608 63.200 -0.049 0.000 1.034 266 S HN 0.363 nan 8.310 nan 0.000 0.483 267 I N 3.092 123.748 120.570 0.143 0.000 2.331 267 I HA 0.401 4.567 4.170 -0.008 0.000 0.292 267 I C -0.655 175.504 176.117 0.069 0.000 0.998 267 I CA -0.389 60.937 61.300 0.043 0.000 1.267 267 I CB 0.854 38.819 38.000 -0.058 0.000 1.386 267 I HN 0.449 nan 8.210 nan 0.000 0.476 268 I N 5.810 126.390 120.570 0.016 0.000 2.339 268 I HA 0.689 4.854 4.170 -0.008 0.000 0.290 268 I C 0.417 176.539 176.117 0.010 0.000 0.994 268 I CA -0.185 61.133 61.300 0.030 0.000 1.191 268 I CB 1.480 39.448 38.000 -0.052 0.000 1.343 268 I HN 0.704 nan 8.210 nan 0.000 0.458 269 G N 3.051 111.888 108.800 0.061 0.000 2.559 269 G HA2 0.578 4.533 3.960 -0.008 0.000 0.291 269 G HA3 0.578 4.533 3.960 -0.008 0.000 0.291 269 G C -1.377 173.513 174.900 -0.016 0.000 1.424 269 G CA -0.249 44.733 45.100 -0.197 0.000 0.786 269 G HN 0.476 nan 8.290 nan 0.000 0.485 270 T N -1.756 112.732 114.554 -0.110 0.000 2.618 270 T HA 0.847 5.192 4.350 -0.008 0.000 0.286 270 T C -0.155 174.443 174.700 -0.169 0.000 1.027 270 T CA 0.556 62.442 62.100 -0.357 0.000 1.063 270 T CB 1.394 69.903 68.868 -0.599 0.000 1.440 270 T HN 1.429 nan 8.240 nan 0.000 0.505 271 T N -0.530 113.881 114.554 -0.237 0.000 2.907 271 T HA 0.709 5.055 4.350 -0.008 0.000 0.290 271 T C -1.593 172.982 174.700 -0.209 0.000 1.066 271 T CA -0.756 61.180 62.100 -0.274 0.000 1.012 271 T CB 1.753 70.424 68.868 -0.328 0.000 1.184 271 T HN 0.409 nan 8.240 nan 0.000 0.522 272 D N 1.219 121.487 120.400 -0.220 0.000 2.363 272 D HA 0.430 5.066 4.640 -0.008 0.000 0.258 272 D C -1.174 175.042 176.300 -0.140 0.000 1.259 272 D CA -0.141 53.776 54.000 -0.139 0.000 0.921 272 D CB 1.581 42.319 40.800 -0.104 0.000 1.201 272 D HN 0.415 nan 8.370 nan 0.000 0.524 273 V N 2.007 121.852 119.914 -0.116 0.000 2.378 273 V HA 0.190 4.305 4.120 -0.008 0.000 0.288 273 V C 0.451 176.533 176.094 -0.021 0.000 1.016 273 V CA -0.927 61.323 62.300 -0.083 0.000 0.840 273 V CB 1.818 33.590 31.823 -0.084 0.000 0.994 273 V HN 0.290 nan 8.190 nan 0.000 0.431 274 E N 3.609 123.798 120.200 -0.019 0.000 2.529 274 E HA 0.057 4.403 4.350 -0.008 0.000 0.259 274 E C -1.263 175.375 176.600 0.064 0.000 0.966 274 E CA 0.533 56.938 56.400 0.009 0.000 0.937 274 E CB 0.316 30.006 29.700 -0.017 0.000 0.923 274 E HN 0.588 nan 8.360 nan 0.000 0.468 275 Y N 3.646 123.902 120.300 -0.074 0.000 2.477 275 Y HA 0.449 4.995 4.550 -0.008 0.000 0.347 275 Y C -1.180 174.676 175.900 -0.072 0.000 0.981 275 Y CA -0.969 57.085 58.100 -0.077 0.000 1.033 275 Y CB 1.305 39.711 38.460 -0.090 0.000 1.245 275 Y HN 0.318 nan 8.280 nan 0.000 0.455 276 K N 4.141 124.209 120.400 -0.555 0.000 2.378 276 K HA 0.764 5.080 4.320 -0.008 0.000 0.252 276 K C -0.356 175.876 176.600 -0.615 0.000 0.931 276 K CA -0.197 55.856 56.287 -0.390 0.000 0.794 276 K CB 1.703 34.051 32.500 -0.252 0.000 1.181 276 K HN 1.031 nan 8.250 nan 0.000 0.425 277 G N 1.716 110.343 108.800 -0.289 0.000 2.306 277 G HA2 -0.173 3.782 3.960 -0.008 0.000 0.262 277 G HA3 -0.173 3.782 3.960 -0.008 0.000 0.262 277 G C -1.642 173.271 174.900 0.022 0.000 1.263 277 G CA -0.771 44.215 45.100 -0.191 0.000 1.088 277 G HN 0.526 nan 8.290 nan 0.000 0.489 278 D N 1.065 121.522 120.400 0.097 0.000 2.339 278 D HA 0.482 5.117 4.640 -0.008 0.000 0.256 278 D C -0.932 175.493 176.300 0.207 0.000 1.214 278 D CA -1.828 52.267 54.000 0.159 0.000 0.877 278 D CB 1.460 42.358 40.800 0.164 0.000 1.111 278 D HN 0.004 nan 8.370 nan 0.000 0.478 279 P HA -0.093 nan 4.420 nan 0.000 0.223 279 P C 0.933 178.219 177.300 -0.025 0.000 1.144 279 P CA 0.927 63.890 63.100 -0.229 0.000 0.783 279 P CB 0.366 31.541 31.700 -0.875 0.000 0.771 280 K N -0.220 120.303 120.400 0.205 0.000 2.243 280 K HA 0.139 4.454 4.320 -0.008 0.000 0.201 280 K C 1.859 178.529 176.600 0.118 0.000 1.051 280 K CA 0.700 57.117 56.287 0.216 0.000 0.970 280 K CB -0.672 32.005 32.500 0.296 0.000 0.755 280 K HN -0.084 nan 8.250 nan 0.000 0.465 281 A N 0.447 123.345 122.820 0.129 0.000 2.216 281 A HA 0.007 4.322 4.320 -0.008 0.000 0.214 281 A C 0.601 178.243 177.584 0.097 0.000 1.160 281 A CA 0.260 52.366 52.037 0.116 0.000 0.725 281 A CB -0.323 18.764 19.000 0.146 0.000 0.784 281 A HN 0.132 nan 8.150 nan 0.000 0.472 282 V N 1.470 121.393 119.914 0.014 0.000 2.572 282 V HA 0.408 4.523 4.120 -0.008 0.000 0.291 282 V C 0.041 176.090 176.094 -0.074 0.000 1.039 282 V CA 0.290 62.531 62.300 -0.099 0.000 1.055 282 V CB 0.530 32.083 31.823 -0.449 0.000 0.969 282 V HN 0.644 nan 8.190 nan 0.000 0.482 283 K N 5.621 125.992 120.400 -0.049 0.000 2.556 283 K HA 0.489 4.804 4.320 -0.008 0.000 0.274 283 K C -0.917 175.635 176.600 -0.080 0.000 0.966 283 K CA -0.978 55.263 56.287 -0.076 0.000 0.865 283 K CB 1.833 34.303 32.500 -0.051 0.000 1.444 283 K HN 0.596 nan 8.250 nan 0.000 0.433 284 I N 1.899 122.398 120.570 -0.118 0.000 2.754 284 I HA -0.013 4.153 4.170 -0.008 0.000 0.285 284 I C 0.131 176.199 176.117 -0.082 0.000 1.166 284 I CA 0.223 61.448 61.300 -0.126 0.000 1.417 284 I CB 0.595 38.494 38.000 -0.167 0.000 1.382 284 I HN 0.789 nan 8.210 nan 0.000 0.588 285 E N 4.449 124.606 120.200 -0.070 0.000 2.264 285 E HA 0.207 4.552 4.350 -0.008 0.000 0.260 285 E C 0.244 176.818 176.600 -0.044 0.000 0.961 285 E CA -0.652 55.719 56.400 -0.047 0.000 0.834 285 E CB 1.094 30.773 29.700 -0.035 0.000 1.230 285 E HN 0.571 nan 8.360 nan 0.000 0.412 286 E N 0.970 121.152 120.200 -0.030 0.000 2.070 286 E HA -0.248 4.097 4.350 -0.008 0.000 0.197 286 E C 1.914 178.508 176.600 -0.010 0.000 1.004 286 E CA 2.638 59.026 56.400 -0.020 0.000 0.805 286 E CB -0.362 29.331 29.700 -0.012 0.000 0.744 286 E HN 0.583 nan 8.360 nan 0.000 0.451 287 S N -0.571 115.123 115.700 -0.010 0.000 2.428 287 S HA -0.078 4.388 4.470 -0.008 0.000 0.230 287 S C 1.861 176.478 174.600 0.028 0.000 1.014 287 S CA 0.923 59.129 58.200 0.011 0.000 0.957 287 S CB -0.256 62.944 63.200 -0.001 0.000 0.784 287 S HN 0.323 nan 8.310 nan 0.000 0.499 288 E N 1.134 121.321 120.200 -0.022 0.000 2.072 288 E HA -0.036 4.309 4.350 -0.008 0.000 0.191 288 E C 1.941 178.557 176.600 0.026 0.000 0.985 288 E CA 1.379 57.759 56.400 -0.032 0.000 0.801 288 E CB -0.345 29.294 29.700 -0.102 0.000 0.750 288 E HN 0.568 nan 8.360 nan 0.000 0.452 289 I N 1.811 122.375 120.570 -0.010 0.000 2.127 289 I HA -0.315 3.850 4.170 -0.008 0.000 0.241 289 I C 1.996 178.127 176.117 0.024 0.000 1.075 289 I CA 0.959 62.251 61.300 -0.013 0.000 1.334 289 I CB -0.349 37.631 38.000 -0.032 0.000 1.040 289 I HN 0.110 nan 8.210 nan 0.000 0.405 290 N N 0.240 118.963 118.700 0.039 0.000 2.104 290 N HA -0.264 4.471 4.740 -0.008 0.000 0.190 290 N C 1.800 177.355 175.510 0.074 0.000 1.024 290 N CA 1.562 54.640 53.050 0.047 0.000 0.853 290 N CB -0.699 37.815 38.487 0.045 0.000 1.008 290 N HN 0.444 nan 8.380 nan 0.000 0.424 291 Y N 1.632 121.917 120.300 -0.025 0.000 2.163 291 Y HA -0.035 4.510 4.550 -0.008 0.000 0.288 291 Y C 2.256 178.148 175.900 -0.013 0.000 1.136 291 Y CA 1.237 59.325 58.100 -0.020 0.000 1.147 291 Y CB -0.354 38.083 38.460 -0.038 0.000 0.987 291 Y HN -0.065 nan 8.280 nan 0.000 0.509 292 L N -0.442 120.863 121.223 0.136 0.000 2.017 292 L HA -0.244 4.091 4.340 -0.008 0.000 0.208 292 L C 2.447 179.318 176.870 0.003 0.000 1.073 292 L CA 1.319 56.181 54.840 0.037 0.000 0.745 292 L CB -0.716 41.359 42.059 0.027 0.000 0.894 292 L HN 0.293 nan 8.230 nan 0.000 0.432 293 L N -0.220 121.010 121.223 0.012 0.000 2.083 293 L HA -0.242 4.094 4.340 -0.008 0.000 0.209 293 L C 2.543 179.457 176.870 0.073 0.000 1.083 293 L CA 1.240 56.107 54.840 0.045 0.000 0.752 293 L CB -0.788 41.283 42.059 0.021 0.000 0.899 293 L HN 0.468 nan 8.230 nan 0.000 0.433 294 N N 0.365 119.065 118.700 -0.001 0.000 2.043 294 N HA -0.220 4.515 4.740 -0.008 0.000 0.193 294 N C 1.939 177.436 175.510 -0.022 0.000 1.037 294 N CA 2.003 55.036 53.050 -0.028 0.000 0.851 294 N CB -0.048 38.391 38.487 -0.080 0.000 1.027 294 N HN 0.203 nan 8.380 nan 0.000 0.422 295 V N 0.651 120.508 119.914 -0.094 0.000 2.515 295 V HA -0.181 3.935 4.120 -0.008 0.000 0.250 295 V C 2.118 178.287 176.094 0.125 0.000 1.058 295 V CA 1.599 63.885 62.300 -0.023 0.000 1.064 295 V CB -0.855 30.869 31.823 -0.165 0.000 0.675 295 V HN 0.436 nan 8.190 nan 0.000 0.461 296 Y N 1.721 122.044 120.300 0.039 0.000 2.114 296 Y HA -0.267 4.278 4.550 -0.008 0.000 0.284 296 Y C 2.278 178.309 175.900 0.218 0.000 1.143 296 Y CA 2.614 60.789 58.100 0.126 0.000 1.135 296 Y CB -0.517 37.922 38.460 -0.035 0.000 0.980 296 Y HN 0.392 nan 8.280 nan 0.000 0.499 297 N N -1.116 117.672 118.700 0.146 0.000 2.459 297 N HA -0.124 4.612 4.740 -0.008 0.000 0.181 297 N C 1.479 176.981 175.510 -0.014 0.000 1.046 297 N CA 1.200 54.292 53.050 0.072 0.000 0.904 297 N CB -0.081 38.488 38.487 0.136 0.000 0.964 297 N HN 0.551 nan 8.380 nan 0.000 0.444 298 T N -3.152 111.404 114.554 0.003 0.000 3.067 298 T HA 0.047 4.393 4.350 -0.008 0.000 0.257 298 T C 1.270 175.884 174.700 -0.143 0.000 1.105 298 T CA 0.753 62.819 62.100 -0.056 0.000 1.104 298 T CB -0.048 68.788 68.868 -0.053 0.000 0.925 298 T HN 0.199 nan 8.240 nan 0.000 0.498 299 H N -0.517 118.434 119.070 -0.198 0.000 2.476 299 H HA 0.433 4.984 4.556 -0.008 0.000 0.292 299 H C -0.258 174.728 175.328 -0.570 0.000 1.019 299 H CA 0.277 56.108 56.048 -0.363 0.000 1.330 299 H CB 0.208 29.730 29.762 -0.401 0.000 1.451 299 H HN 0.327 nan 8.280 nan 0.000 0.535 300 F N 0.455 120.155 119.950 -0.417 0.000 2.425 300 F HA 0.291 4.814 4.527 -0.008 0.000 0.331 300 F C 1.368 177.003 175.800 -0.275 0.000 1.085 300 F CA -0.681 57.048 58.000 -0.452 0.000 1.028 300 F CB 1.509 40.050 39.000 -0.767 0.000 1.177 300 F HN -0.204 nan 8.300 nan 0.000 0.487 301 K N 0.636 121.031 120.400 -0.009 0.000 2.057 301 K HA -0.104 4.211 4.320 -0.008 0.000 0.206 301 K C 0.722 177.361 176.600 0.066 0.000 1.050 301 K CA 0.979 57.272 56.287 0.009 0.000 0.935 301 K CB 0.045 32.549 32.500 0.007 0.000 0.715 301 K HN 0.376 nan 8.250 nan 0.000 0.439 302 K N 2.377 122.855 120.400 0.129 0.000 2.338 302 K HA -0.002 4.313 4.320 -0.008 0.000 0.290 302 K C -0.583 176.159 176.600 0.237 0.000 1.069 302 K CA -0.091 56.289 56.287 0.155 0.000 0.941 302 K CB 0.598 33.195 32.500 0.162 0.000 1.023 302 K HN -0.032 nan 8.250 nan 0.000 0.477 303 Q N 3.863 123.768 119.800 0.175 0.000 2.288 303 Q HA 0.250 4.585 4.340 -0.008 0.000 0.254 303 Q C -0.216 175.885 176.000 0.168 0.000 0.932 303 Q CA -0.286 55.635 55.803 0.196 0.000 0.902 303 Q CB 1.401 30.201 28.738 0.103 0.000 1.203 303 Q HN 0.596 nan 8.270 nan 0.000 0.415 304 L N 1.197 122.527 121.223 0.178 0.000 2.325 304 L HA 0.440 4.775 4.340 -0.008 0.000 0.278 304 L C 0.509 177.392 176.870 0.021 0.000 1.023 304 L CA -0.510 54.340 54.840 0.016 0.000 0.811 304 L CB 1.740 43.694 42.059 -0.175 0.000 1.249 304 L HN 0.674 nan 8.230 nan 0.000 0.431 305 S N 2.005 117.704 115.700 -0.000 0.000 2.739 305 S HA 0.425 4.890 4.470 -0.008 0.000 0.306 305 S C 0.932 175.523 174.600 -0.016 0.000 1.115 305 S CA -0.724 57.477 58.200 0.002 0.000 0.985 305 S CB 1.749 64.955 63.200 0.009 0.000 1.133 305 S HN 0.683 nan 8.310 nan 0.000 0.541 306 R N 0.228 120.722 120.500 -0.011 0.000 2.119 306 R HA -0.150 4.185 4.340 -0.008 0.000 0.246 306 R C 0.914 177.208 176.300 -0.011 0.000 1.146 306 R CA 2.341 58.432 56.100 -0.015 0.000 0.962 306 R CB -0.649 29.646 30.300 -0.007 0.000 0.863 306 R HN 0.727 nan 8.270 nan 0.000 0.442 307 D N 0.235 120.633 120.400 -0.003 0.000 2.310 307 D HA -0.126 4.510 4.640 -0.008 0.000 0.212 307 D C 0.998 177.300 176.300 0.005 0.000 0.965 307 D CA 0.864 54.866 54.000 0.003 0.000 0.879 307 D CB -0.214 40.590 40.800 0.008 0.000 0.921 307 D HN 0.293 nan 8.370 nan 0.000 0.510 308 D N 0.438 120.835 120.400 -0.005 0.000 2.312 308 D HA -0.004 4.632 4.640 -0.008 0.000 0.211 308 D C 0.952 177.252 176.300 -0.000 0.000 0.964 308 D CA 0.138 54.134 54.000 -0.006 0.000 0.877 308 D CB 0.420 41.201 40.800 -0.032 0.000 0.924 308 D HN 0.294 nan 8.370 nan 0.000 0.515 309 I N 1.534 122.099 120.570 -0.008 0.000 2.533 309 I HA -0.089 4.076 4.170 -0.008 0.000 0.284 309 I C 1.655 177.792 176.117 0.032 0.000 1.109 309 I CA -0.240 61.058 61.300 -0.005 0.000 1.412 309 I CB 1.494 39.476 38.000 -0.030 0.000 1.396 309 I HN -0.186 nan 8.210 nan 0.000 0.543 310 V N 3.541 123.493 119.914 0.062 0.000 3.621 310 V HA 0.290 4.405 4.120 -0.008 0.000 0.263 310 V C -0.118 176.083 176.094 0.178 0.000 1.272 310 V CA -0.101 62.251 62.300 0.086 0.000 1.080 310 V CB -0.051 31.810 31.823 0.063 0.000 0.816 310 V HN 0.806 nan 8.190 nan 0.000 0.451 311 W N 0.599 121.862 121.300 -0.062 0.000 3.298 311 W HA 0.626 5.281 4.660 -0.008 0.000 0.302 311 W C -1.126 175.361 176.519 -0.053 0.000 1.255 311 W CA 0.045 57.356 57.345 -0.056 0.000 1.196 311 W CB 1.119 30.562 29.460 -0.027 0.000 1.364 311 W HN 0.189 nan 8.180 nan 0.000 0.566 312 T N 1.127 115.262 114.554 -0.698 0.000 2.896 312 T HA 0.848 5.193 4.350 -0.008 0.000 0.297 312 T C -1.232 172.817 174.700 -1.086 0.000 1.108 312 T CA -0.563 61.117 62.100 -0.698 0.000 1.004 312 T CB 2.291 70.919 68.868 -0.398 0.000 1.159 312 T HN 0.859 nan 8.240 nan 0.000 0.499 313 Y N -1.486 118.279 120.300 -0.893 0.000 2.644 313 Y HA 0.883 5.428 4.550 -0.008 0.000 0.338 313 Y C -0.555 175.125 175.900 -0.367 0.000 1.119 313 Y CA -1.178 56.478 58.100 -0.740 0.000 1.060 313 Y CB 1.504 39.432 38.460 -0.887 0.000 1.294 313 Y HN 0.909 nan 8.280 nan 0.000 0.472 314 S N -0.393 115.255 115.700 -0.085 0.000 2.547 314 S HA 0.851 5.316 4.470 -0.008 0.000 0.270 314 S C -0.959 173.602 174.600 -0.065 0.000 1.150 314 S CA 0.017 58.149 58.200 -0.114 0.000 0.850 314 S CB 1.610 64.708 63.200 -0.170 0.000 1.118 314 S HN 1.635 nan 8.310 nan 0.000 0.461 315 G N 0.450 109.191 108.800 -0.099 0.000 2.660 315 G HA2 0.640 4.595 3.960 -0.008 0.000 0.290 315 G HA3 0.640 4.595 3.960 -0.008 0.000 0.290 315 G C -1.215 173.561 174.900 -0.207 0.000 1.432 315 G CA -0.033 44.995 45.100 -0.119 0.000 0.807 315 G HN 1.541 nan 8.290 nan 0.000 0.485 316 V N -1.460 118.309 119.914 -0.241 0.000 2.448 316 V HA 0.730 4.846 4.120 -0.008 0.000 0.295 316 V C -0.066 175.934 176.094 -0.157 0.000 1.025 316 V CA -1.300 60.841 62.300 -0.265 0.000 0.859 316 V CB 1.244 32.808 31.823 -0.431 0.000 0.988 316 V HN 0.735 nan 8.190 nan 0.000 0.431 317 R N 5.732 126.169 120.500 -0.105 0.000 2.401 317 R HA 0.363 4.698 4.340 -0.008 0.000 0.299 317 R C -2.432 173.832 176.300 -0.061 0.000 1.064 317 R CA -1.296 54.769 56.100 -0.058 0.000 1.000 317 R CB 0.783 31.066 30.300 -0.028 0.000 0.973 317 R HN 0.622 nan 8.270 nan 0.000 0.438 318 P HA 0.142 nan 4.420 nan 0.000 0.258 318 P C -0.811 176.495 177.300 0.011 0.000 1.647 318 P CA -0.116 62.966 63.100 -0.030 0.000 1.099 318 P CB 0.478 32.156 31.700 -0.037 0.000 1.604 319 L N 2.927 124.156 121.223 0.009 0.000 2.292 319 L HA 0.323 4.658 4.340 -0.008 0.000 0.284 319 L C 1.070 177.963 176.870 0.038 0.000 1.065 319 L CA -0.944 53.901 54.840 0.007 0.000 0.806 319 L CB 1.220 43.261 42.059 -0.029 0.000 1.175 319 L HN 0.324 nan 8.230 nan 0.000 0.431 320 C N 3.102 122.428 119.300 0.043 0.000 2.517 320 C HA -0.088 4.367 4.460 -0.008 0.000 0.403 320 C C 0.903 175.878 174.990 -0.026 0.000 1.467 320 C CA -0.351 58.676 59.018 0.016 0.000 1.542 320 C CB -0.849 26.835 27.740 -0.094 0.000 2.482 320 C HN 0.719 nan 8.230 nan 0.000 0.610 321 D N 4.127 124.528 120.400 0.001 0.000 2.429 321 D HA 0.031 4.666 4.640 -0.008 0.000 0.253 321 D C 0.991 177.274 176.300 -0.029 0.000 1.294 321 D CA 0.098 54.092 54.000 -0.010 0.000 1.063 321 D CB 0.254 41.060 40.800 0.011 0.000 1.096 321 D HN 0.754 nan 8.370 nan 0.000 0.516 322 D N 2.355 122.724 120.400 -0.052 0.000 2.352 322 D HA -0.090 4.546 4.640 -0.008 0.000 0.232 322 D C 0.324 176.598 176.300 -0.042 0.000 1.055 322 D CA 0.066 54.033 54.000 -0.055 0.000 0.891 322 D CB -0.298 40.455 40.800 -0.079 0.000 0.897 322 D HN 0.584 nan 8.370 nan 0.000 0.529 323 E N -1.524 118.655 120.200 -0.036 0.000 3.628 323 E HA -0.170 4.175 4.350 -0.008 0.000 0.309 323 E C -0.616 175.964 176.600 -0.034 0.000 0.839 323 E CA 0.600 56.982 56.400 -0.030 0.000 1.123 323 E CB -1.737 27.948 29.700 -0.025 0.000 1.568 323 E HN 0.224 nan 8.360 nan 0.000 0.440 324 S N 0.861 116.534 115.700 -0.045 0.000 2.549 324 S HA -0.049 4.416 4.470 -0.008 0.000 0.286 324 S C 1.048 175.625 174.600 -0.039 0.000 1.314 324 S CA -0.108 58.064 58.200 -0.047 0.000 1.062 324 S CB 0.956 64.112 63.200 -0.073 0.000 0.865 324 S HN 0.187 nan 8.310 nan 0.000 0.498 325 D N 1.762 122.145 120.400 -0.029 0.000 2.149 325 D HA -0.081 4.554 4.640 -0.008 0.000 0.198 325 D C 0.430 176.714 176.300 -0.028 0.000 0.990 325 D CA 1.013 54.998 54.000 -0.024 0.000 0.839 325 D CB 0.235 41.026 40.800 -0.015 0.000 0.948 325 D HN 0.407 nan 8.370 nan 0.000 0.460 326 S N -0.646 115.034 115.700 -0.032 0.000 2.433 326 S HA 0.282 4.748 4.470 -0.008 0.000 0.310 326 S C -1.797 172.773 174.600 -0.051 0.000 1.097 326 S CA -1.604 56.576 58.200 -0.033 0.000 1.103 326 S CB 1.972 65.161 63.200 -0.018 0.000 0.992 326 S HN -0.118 nan 8.310 nan 0.000 0.469 327 P HA -0.210 nan 4.420 nan 0.000 0.216 327 P C 1.546 178.810 177.300 -0.060 0.000 1.153 327 P CA 1.040 64.107 63.100 -0.055 0.000 0.858 327 P CB 0.057 31.724 31.700 -0.054 0.000 0.789 328 Q N -0.526 119.246 119.800 -0.046 0.000 2.291 328 Q HA -0.095 4.241 4.340 -0.008 0.000 0.206 328 Q C 1.728 177.678 176.000 -0.083 0.000 0.976 328 Q CA 1.758 57.547 55.803 -0.024 0.000 0.875 328 Q CB -0.889 27.858 28.738 0.016 0.000 0.927 328 Q HN 0.138 nan 8.270 nan 0.000 0.450 329 A N 0.900 123.633 122.820 -0.147 0.000 2.218 329 A HA 0.226 4.542 4.320 -0.008 0.000 0.209 329 A C 0.968 178.348 177.584 -0.341 0.000 1.168 329 A CA -0.350 51.473 52.037 -0.356 0.000 0.804 329 A CB -0.141 18.736 19.000 -0.204 0.000 0.834 329 A HN 0.332 nan 8.150 nan 0.000 0.482 330 I N 0.906 121.351 120.570 -0.209 0.000 2.648 330 I HA 0.006 4.172 4.170 -0.008 0.000 0.284 330 I C 1.123 177.102 176.117 -0.230 0.000 1.153 330 I CA -0.047 61.148 61.300 -0.175 0.000 1.426 330 I CB 0.834 38.766 38.000 -0.114 0.000 1.381 330 I HN 0.058 nan 8.210 nan 0.000 0.571 331 T N 4.892 119.312 114.554 -0.223 0.000 2.946 331 T HA 0.024 4.370 4.350 -0.008 0.000 0.311 331 T C 0.938 175.480 174.700 -0.263 0.000 1.063 331 T CA 0.136 62.076 62.100 -0.266 0.000 1.139 331 T CB 0.277 69.019 68.868 -0.211 0.000 0.994 331 T HN 0.484 nan 8.240 nan 0.000 0.547 332 R N 1.979 122.245 120.500 -0.390 0.000 2.393 332 R HA 0.300 4.635 4.340 -0.008 0.000 0.244 332 R C 0.037 176.225 176.300 -0.186 0.000 0.920 332 R CA -0.258 55.654 56.100 -0.313 0.000 1.076 332 R CB 0.102 30.086 30.300 -0.527 0.000 1.119 332 R HN 0.565 nan 8.270 nan 0.000 0.524 333 D N 0.216 120.501 120.400 -0.193 0.000 2.362 333 D HA -0.015 4.620 4.640 -0.008 0.000 0.242 333 D C -0.361 175.909 176.300 -0.051 0.000 1.132 333 D CA -0.162 53.760 54.000 -0.130 0.000 0.907 333 D CB 0.590 41.259 40.800 -0.218 0.000 1.195 333 D HN 0.042 nan 8.370 nan 0.000 0.429 334 Y N -0.812 119.461 120.300 -0.046 0.000 2.354 334 Y HA 0.583 5.128 4.550 -0.008 0.000 0.322 334 Y C -0.111 175.771 175.900 -0.029 0.000 1.253 334 Y CA -0.833 57.255 58.100 -0.020 0.000 1.272 334 Y CB 0.605 39.072 38.460 0.013 0.000 1.255 334 Y HN -0.008 nan 8.280 nan 0.000 0.500 335 T N 4.248 118.865 114.554 0.105 0.000 2.824 335 T HA 0.552 4.897 4.350 -0.008 0.000 0.282 335 T C -0.657 174.181 174.700 0.231 0.000 0.993 335 T CA -0.705 61.385 62.100 -0.016 0.000 0.967 335 T CB 0.812 69.429 68.868 -0.418 0.000 0.960 335 T HN 0.595 nan 8.240 nan 0.000 0.441 336 L N 2.764 124.140 121.223 0.254 0.000 2.317 336 L HA 0.597 4.932 4.340 -0.008 0.000 0.281 336 L C 0.056 177.117 176.870 0.317 0.000 1.024 336 L CA -0.854 54.177 54.840 0.319 0.000 0.810 336 L CB 1.318 43.550 42.059 0.288 0.000 1.240 336 L HN 0.591 nan 8.230 nan 0.000 0.427 337 D N 3.372 124.014 120.400 0.405 0.000 2.391 337 D HA 0.440 5.076 4.640 -0.008 0.000 0.245 337 D C -1.376 175.119 176.300 0.326 0.000 1.069 337 D CA -0.405 53.821 54.000 0.377 0.000 0.831 337 D CB 2.677 43.749 40.800 0.454 0.000 1.204 337 D HN 0.412 nan 8.370 nan 0.000 0.503 338 I N 3.127 123.867 120.570 0.282 0.000 2.474 338 I HA 0.338 4.503 4.170 -0.008 0.000 0.294 338 I C -1.600 174.722 176.117 0.342 0.000 1.005 338 I CA -0.597 60.868 61.300 0.276 0.000 1.113 338 I CB 1.648 39.786 38.000 0.230 0.000 1.289 338 I HN 0.431 nan 8.210 nan 0.000 0.436 339 H N 4.282 123.462 119.070 0.184 0.000 2.877 339 H HA 0.436 4.988 4.556 -0.008 0.000 0.347 339 H C -1.547 173.872 175.328 0.152 0.000 1.042 339 H CA -0.751 55.402 56.048 0.175 0.000 1.276 339 H CB 1.344 31.225 29.762 0.199 0.000 1.681 339 H HN 0.704 nan 8.280 nan 0.000 0.521 340 D N 1.420 121.731 120.400 -0.149 0.000 2.506 340 D HA 0.373 5.008 4.640 -0.008 0.000 0.254 340 D C -0.643 175.533 176.300 -0.207 0.000 1.089 340 D CA -0.876 53.065 54.000 -0.098 0.000 1.050 340 D CB 1.479 42.310 40.800 0.052 0.000 1.221 340 D HN 0.418 nan 8.370 nan 0.000 0.589 341 E N -0.345 119.786 120.200 -0.116 0.000 2.255 341 E HA 0.253 4.598 4.350 -0.008 0.000 0.256 341 E C -0.868 175.690 176.600 -0.070 0.000 0.887 341 E CA -0.789 55.549 56.400 -0.104 0.000 0.782 341 E CB 0.261 29.899 29.700 -0.102 0.000 1.214 341 E HN 0.489 nan 8.360 nan 0.000 0.417 342 N N 3.027 121.698 118.700 -0.048 0.000 2.754 342 N HA -0.201 4.535 4.740 -0.008 0.000 0.248 342 N C 0.575 176.080 175.510 -0.008 0.000 1.093 342 N CA 1.200 54.233 53.050 -0.028 0.000 0.699 342 N CB -1.573 36.893 38.487 -0.034 0.000 1.016 342 N HN 0.953 nan 8.380 nan 0.000 0.552 343 G N -1.264 107.547 108.800 0.019 0.000 2.180 343 G HA2 -0.377 3.578 3.960 -0.008 0.000 0.263 343 G HA3 -0.377 3.578 3.960 -0.008 0.000 0.263 343 G C 0.134 175.124 174.900 0.149 0.000 0.989 343 G CA 1.363 46.511 45.100 0.079 0.000 0.692 343 G HN 0.593 nan 8.290 nan 0.000 0.526 344 K N -0.952 119.494 120.400 0.077 0.000 2.395 344 K HA 0.713 5.028 4.320 -0.008 0.000 0.245 344 K C 0.667 177.232 176.600 -0.059 0.000 1.017 344 K CA -0.642 55.670 56.287 0.041 0.000 0.852 344 K CB 1.841 34.327 32.500 -0.023 0.000 1.311 344 K HN 1.410 nan 8.250 nan 0.000 0.452 345 A N 1.337 124.102 122.820 -0.092 0.000 2.251 345 A HA -0.098 4.217 4.320 -0.008 0.000 0.283 345 A C -2.354 175.280 177.584 0.084 0.000 1.415 345 A CA -0.181 51.771 52.037 -0.142 0.000 0.742 345 A CB -1.823 16.776 19.000 -0.669 0.000 1.151 345 A HN 0.299 nan 8.150 nan 0.000 0.354 346 P HA 0.425 nan 4.420 nan 0.000 0.272 346 P C -0.351 177.117 177.300 0.281 0.000 1.223 346 P CA -0.222 62.803 63.100 -0.125 0.000 0.784 346 P CB 0.897 32.129 31.700 -0.780 0.000 0.923 347 L N 3.437 124.821 121.223 0.269 0.000 2.345 347 L HA 0.460 4.795 4.340 -0.008 0.000 0.274 347 L C -1.030 175.942 176.870 0.169 0.000 0.999 347 L CA -0.702 54.264 54.840 0.209 0.000 0.849 347 L CB 0.565 42.830 42.059 0.342 0.000 1.220 347 L HN 0.214 nan 8.230 nan 0.000 0.422 348 L N 5.013 126.283 121.223 0.079 0.000 2.275 348 L HA 0.727 5.063 4.340 -0.008 0.000 0.288 348 L C -0.198 176.739 176.870 0.111 0.000 1.046 348 L CA 0.166 55.079 54.840 0.121 0.000 0.805 348 L CB 1.271 43.385 42.059 0.092 0.000 1.193 348 L HN 0.840 nan 8.230 nan 0.000 0.426 349 S N 3.800 119.641 115.700 0.235 0.000 2.542 349 S HA 0.812 5.277 4.470 -0.008 0.000 0.293 349 S C -0.944 173.765 174.600 0.181 0.000 1.089 349 S CA -0.801 57.534 58.200 0.224 0.000 0.961 349 S CB 2.009 65.531 63.200 0.537 0.000 1.062 349 S HN 0.329 nan 8.310 nan 0.000 0.483 350 V N 2.657 122.507 119.914 -0.107 0.000 2.444 350 V HA 0.547 4.662 4.120 -0.008 0.000 0.294 350 V C -1.471 174.407 176.094 -0.359 0.000 1.022 350 V CA -0.550 61.702 62.300 -0.079 0.000 0.850 350 V CB 0.752 32.525 31.823 -0.083 0.000 0.992 350 V HN 0.870 nan 8.190 nan 0.000 0.426 351 F N 3.217 123.223 119.950 0.094 0.000 2.427 351 F HA 0.794 5.316 4.527 -0.008 0.000 0.348 351 F C 0.876 176.702 175.800 0.042 0.000 1.125 351 F CA 0.270 58.301 58.000 0.051 0.000 0.989 351 F CB 1.594 40.580 39.000 -0.023 0.000 1.165 351 F HN 0.881 nan 8.300 nan 0.000 0.442 352 G N 1.519 110.385 108.800 0.111 0.000 2.681 352 G HA2 0.395 4.351 3.960 -0.008 0.000 0.220 352 G HA3 0.395 4.351 3.960 -0.008 0.000 0.220 352 G C -0.152 174.803 174.900 0.091 0.000 1.353 352 G CA -0.171 44.986 45.100 0.094 0.000 0.872 352 G HN 1.895 nan 8.290 nan 0.000 0.557 353 G N -0.829 108.035 108.800 0.107 0.000 2.730 353 G HA2 0.405 4.361 3.960 -0.008 0.000 0.644 353 G HA3 0.405 4.361 3.960 -0.008 0.000 0.644 353 G C -0.270 174.640 174.900 0.015 0.000 1.168 353 G CA 0.505 45.633 45.100 0.046 0.000 1.240 353 G HN 0.942 nan 8.290 nan 0.000 0.551 354 K N 1.542 121.977 120.400 0.058 0.000 2.276 354 K HA 0.434 4.750 4.320 -0.008 0.000 0.259 354 K C 1.669 178.298 176.600 0.049 0.000 1.001 354 K CA -0.613 55.713 56.287 0.066 0.000 0.927 354 K CB 1.100 33.671 32.500 0.118 0.000 0.969 354 K HN 0.266 nan 8.250 nan 0.000 0.490 355 L N 1.385 122.634 121.223 0.044 0.000 2.043 355 L HA -0.269 4.066 4.340 -0.008 0.000 0.212 355 L C 2.291 179.230 176.870 0.114 0.000 1.075 355 L CA 1.712 56.575 54.840 0.038 0.000 0.752 355 L CB -0.584 41.456 42.059 -0.033 0.000 0.891 355 L HN 0.813 nan 8.230 nan 0.000 0.432 356 T N -1.605 113.001 114.554 0.086 0.000 2.721 356 T HA -0.215 4.130 4.350 -0.008 0.000 0.268 356 T C 1.564 176.273 174.700 0.015 0.000 1.038 356 T CA 1.948 64.087 62.100 0.064 0.000 1.145 356 T CB -0.357 68.544 68.868 0.055 0.000 0.858 356 T HN 0.607 nan 8.240 nan 0.000 0.459 357 T N -0.839 113.712 114.554 -0.005 0.000 3.129 357 T HA 0.160 4.505 4.350 -0.008 0.000 0.267 357 T C 1.544 176.088 174.700 -0.260 0.000 1.018 357 T CA -0.332 61.710 62.100 -0.098 0.000 0.903 357 T CB -0.541 68.351 68.868 0.040 0.000 1.067 357 T HN 0.581 nan 8.240 nan 0.000 0.549 358 Y N 1.822 121.996 120.300 -0.210 0.000 2.224 358 Y HA 0.099 4.644 4.550 -0.008 0.000 0.289 358 Y C 2.405 178.145 175.900 -0.267 0.000 1.146 358 Y CA 0.903 58.850 58.100 -0.255 0.000 1.182 358 Y CB -0.324 38.024 38.460 -0.187 0.000 0.983 358 Y HN 0.144 nan 8.280 nan 0.000 0.524 359 R N 0.611 120.258 120.500 -1.422 0.000 2.090 359 R HA -0.100 4.235 4.340 -0.008 0.000 0.228 359 R C 1.919 177.844 176.300 -0.625 0.000 1.110 359 R CA 1.122 56.529 56.100 -1.155 0.000 0.973 359 R CB 0.028 29.693 30.300 -1.058 0.000 0.869 359 R HN 0.213 nan 8.270 nan 0.000 0.440 360 K N 1.034 121.102 120.400 -0.553 0.000 2.031 360 K HA -0.124 4.192 4.320 -0.008 0.000 0.205 360 K C 2.099 178.253 176.600 -0.742 0.000 1.049 360 K CA 0.800 56.755 56.287 -0.553 0.000 0.939 360 K CB -0.735 31.532 32.500 -0.387 0.000 0.717 360 K HN 0.220 nan 8.250 nan 0.000 0.438 361 L N 0.994 121.829 121.223 -0.647 0.000 1.997 361 L HA -0.282 4.054 4.340 -0.008 0.000 0.216 361 L C 2.220 178.893 176.870 -0.327 0.000 1.074 361 L CA 2.118 56.576 54.840 -0.635 0.000 0.763 361 L CB -0.436 41.090 42.059 -0.888 0.000 0.890 361 L HN 0.178 nan 8.230 nan 0.000 0.434 362 A N -1.074 121.562 122.820 -0.306 0.000 1.972 362 A HA -0.269 4.046 4.320 -0.008 0.000 0.219 362 A C 2.150 179.654 177.584 -0.133 0.000 1.169 362 A CA 1.925 53.857 52.037 -0.175 0.000 0.635 362 A CB -0.542 18.364 19.000 -0.157 0.000 0.810 362 A HN 0.646 nan 8.150 nan 0.000 0.446 363 E N -1.077 119.001 120.200 -0.204 0.000 2.076 363 E HA -0.115 4.230 4.350 -0.008 0.000 0.190 363 E C 1.686 178.323 176.600 0.061 0.000 0.979 363 E CA 0.750 57.086 56.400 -0.107 0.000 0.807 363 E CB -0.201 29.401 29.700 -0.163 0.000 0.761 363 E HN 0.850 nan 8.360 nan 0.000 0.454 364 H N -0.499 118.581 119.070 0.017 0.000 2.353 364 H HA -0.181 4.370 4.556 -0.008 0.000 0.298 364 H C 2.029 177.407 175.328 0.084 0.000 1.103 364 H CA 0.788 56.881 56.048 0.076 0.000 1.293 364 H CB -0.038 29.814 29.762 0.149 0.000 1.372 364 H HN 0.248 nan 8.280 nan 0.000 0.501 365 A N 1.285 124.210 122.820 0.175 0.000 1.898 365 A HA -0.119 4.196 4.320 -0.008 0.000 0.216 365 A C 2.318 179.978 177.584 0.127 0.000 1.181 365 A CA 1.014 53.131 52.037 0.134 0.000 0.620 365 A CB -0.368 18.671 19.000 0.065 0.000 0.819 365 A HN 0.210 nan 8.150 nan 0.000 0.442 366 L N -0.186 121.095 121.223 0.096 0.000 2.056 366 L HA -0.155 4.180 4.340 -0.008 0.000 0.207 366 L C 2.439 179.398 176.870 0.148 0.000 1.078 366 L CA 2.077 56.979 54.840 0.104 0.000 0.749 366 L CB -1.413 40.688 42.059 0.071 0.000 0.901 366 L HN 0.631 nan 8.230 nan 0.000 0.433 367 E N 0.567 120.853 120.200 0.144 0.000 2.068 367 E HA -0.298 4.047 4.350 -0.008 0.000 0.207 367 E C 2.057 178.760 176.600 0.172 0.000 1.032 367 E CA 2.018 58.506 56.400 0.147 0.000 0.839 367 E CB 0.093 29.879 29.700 0.143 0.000 0.758 367 E HN 0.442 nan 8.360 nan 0.000 0.457 368 K N -0.130 120.383 120.400 0.189 0.000 2.147 368 K HA -0.114 4.202 4.320 -0.008 0.000 0.205 368 K C 2.215 179.009 176.600 0.324 0.000 1.049 368 K CA 1.011 57.434 56.287 0.227 0.000 0.936 368 K CB -0.092 32.534 32.500 0.211 0.000 0.722 368 K HN 0.240 nan 8.250 nan 0.000 0.446 369 L N 0.527 121.941 121.223 0.318 0.000 2.492 369 L HA -0.052 4.283 4.340 -0.008 0.000 0.223 369 L C 2.128 179.352 176.870 0.589 0.000 1.132 369 L CA 0.535 55.655 54.840 0.468 0.000 0.850 369 L CB -0.383 41.907 42.059 0.386 0.000 0.966 369 L HN 0.129 nan 8.230 nan 0.000 0.454 370 T N 0.642 115.417 114.554 0.369 0.000 2.635 370 T HA -0.125 4.220 4.350 -0.008 0.000 0.267 370 T C -0.418 174.406 174.700 0.206 0.000 1.040 370 T CA 1.600 63.870 62.100 0.285 0.000 1.156 370 T CB -0.970 68.003 68.868 0.175 0.000 0.863 370 T HN 0.207 nan 8.240 nan 0.000 0.430 371 P HA -0.102 nan 4.420 nan 0.000 0.219 371 P C 0.452 177.565 177.300 -0.312 0.000 1.144 371 P CA 1.201 64.186 63.100 -0.190 0.000 0.806 371 P CB -0.250 31.222 31.700 -0.380 0.000 0.771 372 Y N -3.820 116.469 120.300 -0.019 0.000 2.511 372 Y HA 0.111 4.656 4.550 -0.008 0.000 0.279 372 Y C 0.370 175.996 175.900 -0.457 0.000 1.157 372 Y CA 0.047 57.988 58.100 -0.266 0.000 1.300 372 Y CB -0.361 37.857 38.460 -0.404 0.000 1.052 372 Y HN -0.058 nan 8.280 nan 0.000 0.529 373 Y N 0.858 121.252 120.300 0.157 0.000 2.526 373 Y HA 0.247 4.792 4.550 -0.008 0.000 0.328 373 Y C 0.449 176.390 175.900 0.070 0.000 0.995 373 Y CA -1.906 56.264 58.100 0.116 0.000 1.304 373 Y CB 0.393 38.926 38.460 0.123 0.000 1.096 373 Y HN -0.061 nan 8.280 nan 0.000 0.499 374 Q N 1.201 121.087 119.800 0.143 0.000 2.472 374 Q HA -0.258 4.077 4.340 -0.008 0.000 0.468 374 Q C 1.172 177.229 176.000 0.095 0.000 0.622 374 Q CA 1.694 57.559 55.803 0.104 0.000 0.939 374 Q CB -1.232 27.572 28.738 0.110 0.000 2.761 374 Q HN 0.976 nan 8.270 nan 0.000 1.022 375 G N 0.798 109.649 108.800 0.084 0.000 4.126 375 G HA2 0.459 4.414 3.960 -0.008 0.000 0.282 375 G HA3 0.459 4.414 3.960 -0.008 0.000 0.282 375 G C -0.071 174.871 174.900 0.070 0.000 1.221 375 G CA -0.369 44.770 45.100 0.065 0.000 1.527 375 G HN 0.387 nan 8.290 nan 0.000 0.612 376 I N 1.923 122.551 120.570 0.097 0.000 2.529 376 I HA 0.419 4.584 4.170 -0.008 0.000 0.284 376 I C 1.130 177.288 176.117 0.068 0.000 1.082 376 I CA -0.459 60.894 61.300 0.089 0.000 1.406 376 I CB 0.788 38.870 38.000 0.136 0.000 1.405 376 I HN 0.290 nan 8.210 nan 0.000 0.548 377 G N 7.654 116.481 108.800 0.044 0.000 2.664 377 G HA2 0.244 4.199 3.960 -0.008 0.000 0.242 377 G HA3 0.244 4.199 3.960 -0.008 0.000 0.242 377 G C -2.471 172.484 174.900 0.092 0.000 1.225 377 G CA -0.723 44.404 45.100 0.045 0.000 0.849 377 G HN 0.545 nan 8.290 nan 0.000 0.581 378 P HA 0.406 nan 4.420 nan 0.000 0.282 378 P C 0.020 177.449 177.300 0.215 0.000 1.287 378 P CA -0.280 62.898 63.100 0.129 0.000 0.792 378 P CB 0.745 32.507 31.700 0.103 0.000 1.163 379 A N 0.581 123.506 122.820 0.175 0.000 2.507 379 A HA 0.226 4.541 4.320 -0.008 0.000 0.235 379 A C 0.628 178.361 177.584 0.248 0.000 1.070 379 A CA 0.136 52.267 52.037 0.158 0.000 0.768 379 A CB -0.720 18.316 19.000 0.060 0.000 1.011 379 A HN 0.939 nan 8.150 nan 0.000 0.502 380 W N -0.059 121.240 121.300 -0.001 0.000 1.189 380 W HA -0.005 4.650 4.660 -0.008 0.000 0.167 380 W C 0.678 177.194 176.519 -0.005 0.000 0.719 380 W CA 0.758 58.103 57.345 -0.000 0.000 0.700 380 W CB -1.002 28.460 29.460 0.002 0.000 0.783 380 W HN 0.771 nan 8.180 nan 0.000 0.469 381 T N -0.887 113.228 114.554 -0.731 0.000 3.014 381 T HA 0.004 4.349 4.350 -0.008 0.000 0.263 381 T C 1.629 176.130 174.700 -0.333 0.000 1.078 381 T CA 1.432 63.053 62.100 -0.798 0.000 1.135 381 T CB -0.062 68.251 68.868 -0.925 0.000 0.895 381 T HN 0.093 nan 8.240 nan 0.000 0.480 382 K N 1.022 121.289 120.400 -0.221 0.000 2.160 382 K HA -0.135 4.180 4.320 -0.008 0.000 0.206 382 K C 1.689 178.257 176.600 -0.053 0.000 1.047 382 K CA 1.490 57.703 56.287 -0.123 0.000 0.930 382 K CB 0.056 32.507 32.500 -0.082 0.000 0.720 382 K HN 0.373 nan 8.250 nan 0.000 0.450 383 E N 0.178 120.373 120.200 -0.008 0.000 2.481 383 E HA 0.006 4.352 4.350 -0.008 0.000 0.198 383 E C 0.489 177.139 176.600 0.085 0.000 1.027 383 E CA 0.073 56.502 56.400 0.047 0.000 0.900 383 E CB 0.662 30.407 29.700 0.074 0.000 0.993 383 E HN 0.260 nan 8.360 nan 0.000 0.482 384 S N 0.143 115.895 115.700 0.087 0.000 2.634 384 S HA 0.423 4.888 4.470 -0.008 0.000 0.261 384 S C 0.368 175.027 174.600 0.098 0.000 1.271 384 S CA -0.678 57.617 58.200 0.158 0.000 0.985 384 S CB 1.625 64.940 63.200 0.192 0.000 0.968 384 S HN -0.095 nan 8.310 nan 0.000 0.568 385 V N 1.651 121.637 119.914 0.120 0.000 2.524 385 V HA 0.332 4.447 4.120 -0.008 0.000 0.297 385 V C -0.198 175.959 176.094 0.105 0.000 1.035 385 V CA -0.688 61.667 62.300 0.091 0.000 0.867 385 V CB 1.341 33.204 31.823 0.066 0.000 1.004 385 V HN 0.854 nan 8.190 nan 0.000 0.426 386 L N 6.058 127.348 121.223 0.113 0.000 2.467 386 L HA 0.279 4.614 4.340 -0.008 0.000 0.270 386 L C -2.014 174.908 176.870 0.086 0.000 1.205 386 L CA -1.450 53.468 54.840 0.129 0.000 0.828 386 L CB 0.614 42.771 42.059 0.163 0.000 1.101 386 L HN 0.402 nan 8.230 nan 0.000 0.479 387 P HA -0.034 nan 4.420 nan 0.000 0.258 387 P C 0.619 177.874 177.300 -0.076 0.000 1.172 387 P CA 1.176 64.299 63.100 0.038 0.000 0.762 387 P CB 0.443 32.202 31.700 0.098 0.000 0.764 388 G N 2.913 111.574 108.800 -0.232 0.000 2.232 388 G HA2 -0.214 3.741 3.960 -0.008 0.000 0.226 388 G HA3 -0.214 3.741 3.960 -0.008 0.000 0.226 388 G C 1.158 175.573 174.900 -0.807 0.000 0.996 388 G CA 0.053 44.790 45.100 -0.605 0.000 0.626 388 G HN 0.729 nan 8.290 nan 0.000 0.509 389 G N 0.500 109.045 108.800 -0.426 0.000 2.880 389 G HA2 0.462 4.417 3.960 -0.008 0.000 0.209 389 G HA3 0.462 4.417 3.960 -0.008 0.000 0.209 389 G C 1.010 175.843 174.900 -0.112 0.000 1.157 389 G CA 1.213 46.228 45.100 -0.140 0.000 0.779 389 G HN 1.623 nan 8.290 nan 0.000 0.539 390 A N 1.196 123.926 122.820 -0.151 0.000 3.063 390 A HA 0.487 4.802 4.320 -0.008 0.000 0.263 390 A C 1.318 178.822 177.584 -0.133 0.000 1.736 390 A CA -0.301 51.681 52.037 -0.091 0.000 1.408 390 A CB -0.855 18.113 19.000 -0.054 0.000 1.108 390 A HN 0.589 nan 8.150 nan 0.000 0.621 391 I N -3.256 117.227 120.570 -0.144 0.000 4.070 391 I HA 0.205 4.371 4.170 -0.008 0.000 0.328 391 I C -0.130 176.010 176.117 0.038 0.000 1.298 391 I CA -0.088 61.086 61.300 -0.211 0.000 1.173 391 I CB -0.077 37.659 38.000 -0.440 0.000 1.051 391 I HN 0.358 nan 8.210 nan 0.000 0.409 392 E N 2.293 122.518 120.200 0.041 0.000 2.257 392 E HA -0.113 4.233 4.350 -0.008 0.000 0.217 392 E C 0.449 177.101 176.600 0.086 0.000 1.248 392 E CA 0.693 57.135 56.400 0.070 0.000 0.691 392 E CB -1.987 27.763 29.700 0.083 0.000 1.185 392 E HN 0.962 nan 8.360 nan 0.000 0.377 393 G N 0.537 109.383 108.800 0.077 0.000 2.302 393 G HA2 0.157 4.112 3.960 -0.008 0.000 0.276 393 G HA3 0.157 4.112 3.960 -0.008 0.000 0.276 393 G C -1.244 173.709 174.900 0.088 0.000 1.316 393 G CA -0.156 44.993 45.100 0.082 0.000 0.988 393 G HN 0.318 nan 8.290 nan 0.000 0.479 394 D N -0.900 119.554 120.400 0.089 0.000 2.437 394 D HA 0.587 5.223 4.640 -0.008 0.000 0.259 394 D C 1.448 177.815 176.300 0.112 0.000 1.118 394 D CA -0.754 53.300 54.000 0.090 0.000 1.017 394 D CB 0.921 41.762 40.800 0.068 0.000 1.120 394 D HN 0.528 nan 8.370 nan 0.000 0.541 395 R N -0.287 120.272 120.500 0.097 0.000 2.119 395 R HA -0.185 4.150 4.340 -0.008 0.000 0.246 395 R C 1.111 177.474 176.300 0.106 0.000 1.146 395 R CA 2.454 58.619 56.100 0.107 0.000 0.962 395 R CB -0.328 29.993 30.300 0.035 0.000 0.863 395 R HN 0.585 nan 8.270 nan 0.000 0.442 396 D N -0.444 119.982 120.400 0.043 0.000 2.162 396 D HA -0.085 4.551 4.640 -0.008 0.000 0.203 396 D C 1.313 177.629 176.300 0.027 0.000 0.967 396 D CA 1.067 55.075 54.000 0.014 0.000 0.840 396 D CB -0.031 40.754 40.800 -0.025 0.000 0.972 396 D HN 0.156 nan 8.370 nan 0.000 0.482 397 D N -0.076 120.353 120.400 0.048 0.000 2.123 397 D HA -0.211 4.424 4.640 -0.008 0.000 0.196 397 D C 1.717 178.054 176.300 0.063 0.000 0.992 397 D CA 0.873 54.901 54.000 0.047 0.000 0.833 397 D CB -0.441 40.397 40.800 0.064 0.000 0.954 397 D HN 0.289 nan 8.370 nan 0.000 0.455 398 Y N 1.443 121.750 120.300 0.012 0.000 2.242 398 Y HA -0.113 4.433 4.550 -0.006 0.000 0.291 398 Y C 2.301 178.212 175.900 0.019 0.000 1.137 398 Y CA 1.447 59.560 58.100 0.021 0.000 1.181 398 Y CB -0.313 38.169 38.460 0.037 0.000 0.989 398 Y HN -0.045 nan 8.280 nan 0.000 0.527 399 A N 0.236 123.062 122.820 0.010 0.000 1.902 399 A HA -0.091 4.225 4.320 -0.008 0.000 0.217 399 A C 2.418 179.929 177.584 -0.122 0.000 1.181 399 A CA 1.759 53.762 52.037 -0.057 0.000 0.623 399 A CB -1.422 17.578 19.000 -0.001 0.000 0.818 399 A HN 0.560 nan 8.150 nan 0.000 0.443 400 A N -0.048 122.715 122.820 -0.094 0.000 1.877 400 A HA -0.169 4.147 4.320 -0.008 0.000 0.216 400 A C 2.202 179.704 177.584 -0.136 0.000 1.186 400 A CA 1.598 53.577 52.037 -0.097 0.000 0.620 400 A CB -0.507 18.455 19.000 -0.063 0.000 0.822 400 A HN 0.530 nan 8.150 nan 0.000 0.443 401 R N -0.655 119.741 120.500 -0.173 0.000 2.117 401 R HA -0.100 4.235 4.340 -0.008 0.000 0.243 401 R C 2.035 178.170 176.300 -0.276 0.000 1.143 401 R CA 1.517 57.484 56.100 -0.221 0.000 0.968 401 R CB -0.494 29.670 30.300 -0.226 0.000 0.863 401 R HN 0.523 nan 8.270 nan 0.000 0.444 402 L N -0.334 120.677 121.223 -0.353 0.000 2.072 402 L HA -0.135 4.200 4.340 -0.008 0.000 0.205 402 L C 2.672 179.493 176.870 -0.082 0.000 1.079 402 L CA 1.205 55.930 54.840 -0.192 0.000 0.752 402 L CB -0.226 41.727 42.059 -0.176 0.000 0.906 402 L HN 0.155 nan 8.230 nan 0.000 0.436 403 R N -0.319 120.103 120.500 -0.131 0.000 2.092 403 R HA -0.153 4.182 4.340 -0.008 0.000 0.231 403 R C 2.414 178.632 176.300 -0.138 0.000 1.119 403 R CA 1.092 57.110 56.100 -0.136 0.000 0.970 403 R CB -0.015 30.209 30.300 -0.126 0.000 0.864 403 R HN 0.169 nan 8.270 nan 0.000 0.440 404 R N 0.022 120.441 120.500 -0.135 0.000 2.083 404 R HA -0.163 4.173 4.340 -0.008 0.000 0.237 404 R C 2.364 178.564 176.300 -0.166 0.000 1.137 404 R CA 1.937 57.959 56.100 -0.130 0.000 0.951 404 R CB -0.135 30.096 30.300 -0.116 0.000 0.851 404 R HN 0.086 nan 8.270 nan 0.000 0.434 405 R N -0.945 119.424 120.500 -0.218 0.000 2.073 405 R HA -0.096 4.240 4.340 -0.008 0.000 0.229 405 R C -0.090 175.910 176.300 -0.499 0.000 1.120 405 R CA 1.227 57.104 56.100 -0.372 0.000 0.967 405 R CB 0.185 30.202 30.300 -0.472 0.000 0.862 405 R HN 0.182 nan 8.270 nan 0.000 0.436 406 Y N -0.271 119.872 120.300 -0.262 0.000 2.863 406 Y HA 0.357 4.902 4.550 -0.008 0.000 0.348 406 Y C -1.993 173.543 175.900 -0.607 0.000 1.028 406 Y CA -2.635 55.187 58.100 -0.465 0.000 1.213 406 Y CB 1.856 39.922 38.460 -0.657 0.000 1.120 406 Y HN 0.139 nan 8.280 nan 0.000 0.598 407 P HA -0.089 nan 4.420 nan 0.000 0.236 407 P C 1.181 178.414 177.300 -0.113 0.000 1.177 407 P CA 0.698 63.706 63.100 -0.153 0.000 0.773 407 P CB -0.190 31.473 31.700 -0.062 0.000 0.878 408 F N -1.419 118.536 119.950 0.007 0.000 2.546 408 F HA 0.052 4.574 4.527 -0.008 0.000 0.298 408 F C 0.583 176.361 175.800 -0.038 0.000 1.120 408 F CA -0.130 57.856 58.000 -0.023 0.000 1.456 408 F CB -1.460 37.519 39.000 -0.034 0.000 1.088 408 F HN -0.267 nan 8.300 nan 0.000 0.572 409 L N 3.017 124.000 121.223 -0.400 0.000 2.361 409 L HA 0.188 4.523 4.340 -0.008 0.000 0.278 409 L C 1.054 177.840 176.870 -0.140 0.000 1.113 409 L CA -0.579 54.114 54.840 -0.245 0.000 0.849 409 L CB 0.543 42.405 42.059 -0.329 0.000 1.155 409 L HN 0.271 nan 8.230 nan 0.000 0.452 410 T N -0.970 113.527 114.554 -0.095 0.000 2.791 410 T HA -0.015 4.331 4.350 -0.008 0.000 0.323 410 T C 1.004 175.627 174.700 -0.129 0.000 1.082 410 T CA -0.355 61.684 62.100 -0.102 0.000 1.084 410 T CB 0.736 69.542 68.868 -0.103 0.000 0.992 410 T HN 0.679 nan 8.240 nan 0.000 0.547 411 E N 0.748 120.878 120.200 -0.115 0.000 2.150 411 E HA -0.120 4.226 4.350 -0.008 0.000 0.193 411 E C 2.496 179.016 176.600 -0.134 0.000 0.985 411 E CA 1.260 57.591 56.400 -0.114 0.000 0.814 411 E CB -0.181 29.461 29.700 -0.095 0.000 0.752 411 E HN 0.855 nan 8.360 nan 0.000 0.466 412 S N 1.183 116.786 115.700 -0.161 0.000 2.371 412 S HA -0.121 4.344 4.470 -0.008 0.000 0.224 412 S C 2.051 176.514 174.600 -0.228 0.000 1.029 412 S CA 0.502 58.581 58.200 -0.202 0.000 0.978 412 S CB -0.290 62.754 63.200 -0.260 0.000 0.833 412 S HN 0.122 nan 8.310 nan 0.000 0.466 413 L N 2.183 123.249 121.223 -0.261 0.000 2.093 413 L HA 0.268 4.603 4.340 -0.008 0.000 0.208 413 L C 2.691 179.334 176.870 -0.377 0.000 1.085 413 L CA 1.470 56.086 54.840 -0.374 0.000 0.755 413 L CB -1.343 40.492 42.059 -0.373 0.000 0.904 413 L HN 0.363 nan 8.230 nan 0.000 0.435 414 A N -0.401 122.283 122.820 -0.226 0.000 1.877 414 A HA -0.268 4.047 4.320 -0.008 0.000 0.216 414 A C 2.523 180.079 177.584 -0.048 0.000 1.186 414 A CA 1.844 53.808 52.037 -0.122 0.000 0.620 414 A CB -0.659 18.276 19.000 -0.108 0.000 0.822 414 A HN 0.476 nan 8.150 nan 0.000 0.443 415 R N -1.233 119.226 120.500 -0.068 0.000 2.096 415 R HA -0.266 4.069 4.340 -0.008 0.000 0.240 415 R C 2.204 178.507 176.300 0.006 0.000 1.139 415 R CA 2.249 58.329 56.100 -0.033 0.000 0.952 415 R CB -0.521 29.736 30.300 -0.070 0.000 0.854 415 R HN 0.777 nan 8.270 nan 0.000 0.436 416 H N -0.762 118.236 119.070 -0.120 0.000 2.321 416 H HA -0.167 4.384 4.556 -0.008 0.000 0.300 416 H C 1.491 176.885 175.328 0.109 0.000 1.087 416 H CA 2.241 58.246 56.048 -0.072 0.000 1.319 416 H CB -0.284 29.371 29.762 -0.177 0.000 1.379 416 H HN 0.258 nan 8.280 nan 0.000 0.501 417 Y N 0.203 120.507 120.300 0.006 0.000 2.181 417 Y HA -0.041 4.505 4.550 -0.007 0.000 0.288 417 Y C 2.867 178.815 175.900 0.080 0.000 1.146 417 Y CA 0.963 59.107 58.100 0.073 0.000 1.164 417 Y CB -1.252 37.276 38.460 0.113 0.000 0.982 417 Y HN 0.437 nan 8.280 nan 0.000 0.515 418 A N 0.090 123.072 122.820 0.271 0.000 1.930 418 A HA -0.159 4.157 4.320 -0.008 0.000 0.217 418 A C 2.286 179.974 177.584 0.173 0.000 1.175 418 A CA 1.410 53.641 52.037 0.323 0.000 0.627 418 A CB -0.497 18.716 19.000 0.355 0.000 0.815 418 A HN 0.389 nan 8.150 nan 0.000 0.443 419 R N -1.169 119.376 120.500 0.076 0.000 2.236 419 R HA 0.030 4.366 4.340 -0.008 0.000 0.208 419 R C 1.539 177.833 176.300 -0.010 0.000 1.036 419 R CA 1.383 57.509 56.100 0.044 0.000 1.001 419 R CB -0.078 30.229 30.300 0.013 0.000 0.896 419 R HN 0.538 nan 8.270 nan 0.000 0.464 420 T N -1.039 113.416 114.554 -0.166 0.000 3.082 420 T HA 0.036 4.381 4.350 -0.008 0.000 0.235 420 T C 1.055 175.555 174.700 -0.333 0.000 0.991 420 T CA 0.649 62.501 62.100 -0.412 0.000 1.220 420 T CB -0.188 68.140 68.868 -0.899 0.000 0.909 420 T HN 0.103 nan 8.240 nan 0.000 0.424 421 Y N 1.566 121.926 120.300 0.101 0.000 2.448 421 Y HA 0.367 4.912 4.550 -0.008 0.000 0.289 421 Y C 2.059 177.936 175.900 -0.039 0.000 1.114 421 Y CA -0.089 58.042 58.100 0.052 0.000 1.235 421 Y CB -0.804 37.589 38.460 -0.112 0.000 1.045 421 Y HN 0.467 nan 8.280 nan 0.000 0.554 422 G N 0.859 109.702 108.800 0.072 0.000 2.611 422 G HA2 -0.430 3.525 3.960 -0.008 0.000 0.301 422 G HA3 -0.430 3.525 3.960 -0.008 0.000 0.301 422 G C 1.460 176.170 174.900 -0.318 0.000 1.233 422 G CA 1.328 46.295 45.100 -0.221 0.000 0.993 422 G HN 0.604 nan 8.290 nan 0.000 0.553 423 S N 0.430 115.863 115.700 -0.445 0.000 2.507 423 S HA -0.053 4.412 4.470 -0.008 0.000 0.235 423 S C 1.581 176.128 174.600 -0.089 0.000 0.988 423 S CA 1.690 59.751 58.200 -0.232 0.000 0.944 423 S CB -0.388 62.685 63.200 -0.211 0.000 0.762 423 S HN 0.710 nan 8.310 nan 0.000 0.526 424 N N 1.309 119.958 118.700 -0.087 0.000 2.550 424 N HA 0.078 4.814 4.740 -0.008 0.000 0.186 424 N C 1.325 176.692 175.510 -0.239 0.000 1.110 424 N CA 0.586 53.588 53.050 -0.080 0.000 0.912 424 N CB -0.121 38.406 38.487 0.067 0.000 0.968 424 N HN 0.333 nan 8.380 nan 0.000 0.448 425 S N 1.238 116.858 115.700 -0.133 0.000 2.383 425 S HA -0.223 4.243 4.470 -0.008 0.000 0.229 425 S C 1.889 176.281 174.600 -0.347 0.000 1.030 425 S CA 1.199 59.236 58.200 -0.272 0.000 1.002 425 S CB -0.234 62.963 63.200 -0.005 0.000 0.829 425 S HN 0.607 nan 8.310 nan 0.000 0.467 426 E N 1.153 121.276 120.200 -0.129 0.000 2.150 426 E HA -0.094 4.252 4.350 -0.008 0.000 0.193 426 E C 2.021 178.534 176.600 -0.145 0.000 0.985 426 E CA 0.792 57.157 56.400 -0.058 0.000 0.814 426 E CB -0.359 29.403 29.700 0.104 0.000 0.752 426 E HN 0.430 nan 8.360 nan 0.000 0.466 427 L N 0.622 121.716 121.223 -0.215 0.000 2.109 427 L HA -0.065 4.271 4.340 -0.008 0.000 0.207 427 L C 2.657 179.338 176.870 -0.314 0.000 1.086 427 L CA 0.700 55.418 54.840 -0.204 0.000 0.760 427 L CB -0.156 41.802 42.059 -0.168 0.000 0.910 427 L HN 0.336 nan 8.230 nan 0.000 0.437 428 L N -0.552 120.224 121.223 -0.746 0.000 2.046 428 L HA -0.240 4.096 4.340 -0.008 0.000 0.208 428 L C 2.300 178.884 176.870 -0.476 0.000 1.077 428 L CA 1.448 55.766 54.840 -0.870 0.000 0.747 428 L CB -0.028 41.161 42.059 -1.449 0.000 0.896 428 L HN 0.217 nan 8.230 nan 0.000 0.432 429 L N -0.593 120.351 121.223 -0.466 0.000 2.240 429 L HA 0.104 4.439 4.340 -0.008 0.000 0.211 429 L C 1.747 178.533 176.870 -0.140 0.000 1.106 429 L CA 0.534 55.172 54.840 -0.336 0.000 0.793 429 L CB -0.866 40.866 42.059 -0.545 0.000 0.927 429 L HN 0.576 nan 8.230 nan 0.000 0.446 430 G N 1.649 110.392 108.800 -0.095 0.000 2.622 430 G HA2 -0.470 3.486 3.960 -0.008 0.000 0.307 430 G HA3 -0.470 3.486 3.960 -0.008 0.000 0.307 430 G C 0.488 175.409 174.900 0.035 0.000 1.226 430 G CA 0.676 45.765 45.100 -0.019 0.000 0.997 430 G HN 0.554 nan 8.290 nan 0.000 0.551 431 N N 1.718 120.429 118.700 0.018 0.000 2.268 431 N HA 0.538 5.273 4.740 -0.008 0.000 0.204 431 N C 0.763 176.277 175.510 0.007 0.000 1.124 431 N CA 1.150 54.217 53.050 0.028 0.000 0.838 431 N CB -0.223 38.269 38.487 0.009 0.000 0.994 431 N HN 1.306 nan 8.380 nan 0.000 0.489 432 A N -0.268 122.542 122.820 -0.016 0.000 2.567 432 A HA 0.471 4.786 4.320 -0.008 0.000 0.240 432 A C 1.211 178.733 177.584 -0.104 0.000 1.053 432 A CA 0.400 52.362 52.037 -0.124 0.000 0.755 432 A CB -0.178 18.726 19.000 -0.161 0.000 0.978 432 A HN 0.475 nan 8.150 nan 0.000 0.507 433 G N 0.922 109.515 108.800 -0.345 0.000 3.581 433 G HA2 0.426 4.382 3.960 -0.008 0.000 0.248 433 G HA3 0.426 4.382 3.960 -0.008 0.000 0.248 433 G C 0.276 174.832 174.900 -0.574 0.000 1.037 433 G CA 0.803 45.755 45.100 -0.247 0.000 0.902 433 G HN 1.209 nan 8.290 nan 0.000 0.512 434 T N -3.313 110.656 114.554 -0.974 0.000 2.838 434 T HA 0.459 4.804 4.350 -0.008 0.000 0.292 434 T C 0.998 175.111 174.700 -0.979 0.000 1.113 434 T CA -0.276 61.344 62.100 -0.801 0.000 1.008 434 T CB 1.810 70.460 68.868 -0.363 0.000 1.259 434 T HN -0.149 nan 8.240 nan 0.000 0.520 435 V N 1.195 120.830 119.914 -0.464 0.000 2.332 435 V HA -0.171 3.945 4.120 -0.008 0.000 0.248 435 V C 3.002 178.846 176.094 -0.416 0.000 1.055 435 V CA 2.657 64.743 62.300 -0.357 0.000 1.038 435 V CB -0.799 30.925 31.823 -0.165 0.000 0.651 435 V HN 1.105 nan 8.190 nan 0.000 0.450 436 S N -0.214 115.305 115.700 -0.301 0.000 2.419 436 S HA -0.228 4.237 4.470 -0.008 0.000 0.233 436 S C 1.585 176.036 174.600 -0.248 0.000 1.016 436 S CA 1.656 59.717 58.200 -0.232 0.000 0.974 436 S CB -0.522 62.583 63.200 -0.158 0.000 0.786 436 S HN 0.643 nan 8.310 nan 0.000 0.492 437 D N 1.228 121.439 120.400 -0.314 0.000 2.350 437 D HA 0.028 4.663 4.640 -0.008 0.000 0.216 437 D C 1.534 177.674 176.300 -0.266 0.000 0.968 437 D CA 0.535 54.370 54.000 -0.274 0.000 0.894 437 D CB -0.200 40.408 40.800 -0.320 0.000 0.909 437 D HN 0.467 nan 8.370 nan 0.000 0.520 438 L N -0.528 120.484 121.223 -0.353 0.000 2.492 438 L HA 0.165 4.500 4.340 -0.008 0.000 0.223 438 L C 1.460 178.206 176.870 -0.207 0.000 1.132 438 L CA 0.245 54.882 54.840 -0.338 0.000 0.850 438 L CB -0.512 41.158 42.059 -0.648 0.000 0.966 438 L HN 0.070 nan 8.230 nan 0.000 0.454 439 G N 0.757 109.451 108.800 -0.177 0.000 2.632 439 G HA2 -0.296 3.659 3.960 -0.008 0.000 0.224 439 G HA3 -0.296 3.659 3.960 -0.008 0.000 0.224 439 G C -0.218 174.629 174.900 -0.089 0.000 1.341 439 G CA -0.298 44.739 45.100 -0.106 0.000 0.880 439 G HN 0.278 nan 8.290 nan 0.000 0.566 440 E N 0.304 120.381 120.200 -0.205 0.000 2.608 440 E HA 0.193 4.538 4.350 -0.008 0.000 0.259 440 E C -0.397 175.894 176.600 -0.515 0.000 0.951 440 E CA 0.472 56.627 56.400 -0.407 0.000 0.945 440 E CB 0.300 29.602 29.700 -0.663 0.000 0.916 440 E HN 0.483 nan 8.360 nan 0.000 0.477 441 D N 4.190 124.365 120.400 -0.374 0.000 2.313 441 D HA 0.067 4.702 4.640 -0.008 0.000 0.239 441 D C -0.386 175.638 176.300 -0.460 0.000 1.142 441 D CA -0.267 53.471 54.000 -0.438 0.000 0.847 441 D CB 0.307 40.961 40.800 -0.243 0.000 1.082 441 D HN 0.379 nan 8.370 nan 0.000 0.480 442 F N 2.138 121.975 119.950 -0.188 0.000 2.727 442 F HA 0.376 4.898 4.527 -0.008 0.000 0.302 442 F C 1.509 177.283 175.800 -0.043 0.000 1.097 442 F CA 0.609 58.575 58.000 -0.056 0.000 1.330 442 F CB 0.304 39.337 39.000 0.055 0.000 1.084 442 F HN 0.569 nan 8.300 nan 0.000 0.578 443 G N -1.260 107.549 108.800 0.015 0.000 2.525 443 G HA2 0.003 3.958 3.960 -0.008 0.000 0.685 443 G HA3 0.003 3.958 3.960 -0.008 0.000 0.685 443 G C -0.395 174.505 174.900 -0.000 0.000 1.285 443 G CA -0.672 44.427 45.100 -0.002 0.000 0.849 443 G HN 0.349 nan 8.290 nan 0.000 0.653 444 H N 0.346 119.314 119.070 -0.170 0.000 2.594 444 H HA -0.208 4.344 4.556 -0.007 0.000 0.316 444 H C 1.126 176.256 175.328 -0.330 0.000 1.107 444 H CA 2.597 58.479 56.048 -0.276 0.000 1.133 444 H CB -1.282 28.296 29.762 -0.307 0.000 1.459 444 H HN 1.219 nan 8.280 nan 0.000 0.411 445 E N -2.222 117.724 120.200 -0.424 0.000 2.586 445 E HA -0.277 4.068 4.350 -0.008 0.000 0.259 445 E C -0.612 175.726 176.600 -0.437 0.000 1.107 445 E CA 0.678 56.742 56.400 -0.559 0.000 0.754 445 E CB -1.455 28.019 29.700 -0.378 0.000 1.335 445 E HN 0.426 nan 8.360 nan 0.000 0.411 446 F N 1.442 121.102 119.950 -0.483 0.000 2.303 446 F HA 0.362 4.884 4.527 -0.008 0.000 0.368 446 F C -0.370 175.345 175.800 -0.141 0.000 1.105 446 F CA -0.556 57.326 58.000 -0.196 0.000 1.153 446 F CB 0.256 39.203 39.000 -0.087 0.000 1.362 446 F HN -0.124 nan 8.300 nan 0.000 0.511 447 Y N 3.125 123.276 120.300 -0.248 0.000 2.488 447 Y HA 0.184 4.729 4.550 -0.008 0.000 0.325 447 Y C 1.687 177.394 175.900 -0.322 0.000 1.204 447 Y CA -0.487 57.472 58.100 -0.235 0.000 1.229 447 Y CB 0.970 39.331 38.460 -0.165 0.000 1.274 447 Y HN 0.599 nan 8.280 nan 0.000 0.493 448 E N 1.187 121.319 120.200 -0.114 0.000 2.147 448 E HA -0.308 4.037 4.350 -0.008 0.000 0.199 448 E C 1.904 178.345 176.600 -0.266 0.000 1.005 448 E CA 1.647 57.909 56.400 -0.229 0.000 0.810 448 E CB -0.046 29.506 29.700 -0.247 0.000 0.736 448 E HN 0.851 nan 8.360 nan 0.000 0.460 449 A N 0.916 123.645 122.820 -0.152 0.000 1.933 449 A HA -0.247 4.068 4.320 -0.008 0.000 0.218 449 A C 2.054 179.533 177.584 -0.174 0.000 1.175 449 A CA 1.712 53.664 52.037 -0.141 0.000 0.628 449 A CB -0.559 18.359 19.000 -0.136 0.000 0.814 449 A HN 0.490 nan 8.150 nan 0.000 0.444 450 E N -0.635 119.436 120.200 -0.214 0.000 2.028 450 E HA -0.188 4.158 4.350 -0.008 0.000 0.191 450 E C 1.909 178.388 176.600 -0.202 0.000 0.988 450 E CA 1.281 57.543 56.400 -0.229 0.000 0.799 450 E CB -0.240 29.356 29.700 -0.174 0.000 0.755 450 E HN 0.387 nan 8.360 nan 0.000 0.447 451 L N 1.717 122.660 121.223 -0.467 0.000 2.042 451 L HA -0.190 4.146 4.340 -0.008 0.000 0.210 451 L C 2.362 179.098 176.870 -0.223 0.000 1.076 451 L CA 2.038 56.636 54.840 -0.403 0.000 0.749 451 L CB -0.506 41.079 42.059 -0.791 0.000 0.893 451 L HN 0.069 nan 8.230 nan 0.000 0.432 452 K N -1.873 118.367 120.400 -0.267 0.000 2.025 452 K HA -0.275 4.040 4.320 -0.008 0.000 0.207 452 K C 2.326 178.946 176.600 0.033 0.000 1.049 452 K CA 1.751 57.996 56.287 -0.070 0.000 0.933 452 K CB -0.533 31.917 32.500 -0.083 0.000 0.714 452 K HN 0.383 nan 8.250 nan 0.000 0.438 453 Y N 1.739 121.991 120.300 -0.080 0.000 2.151 453 Y HA -0.241 4.305 4.550 -0.007 0.000 0.284 453 Y C 1.726 177.644 175.900 0.029 0.000 1.166 453 Y CA 1.698 59.782 58.100 -0.026 0.000 1.163 453 Y CB -0.244 38.099 38.460 -0.195 0.000 0.974 453 Y HN 0.040 nan 8.280 nan 0.000 0.511 454 L N -1.289 119.942 121.223 0.013 0.000 2.083 454 L HA -0.235 4.100 4.340 -0.008 0.000 0.209 454 L C 2.357 179.225 176.870 -0.003 0.000 1.083 454 L CA 1.185 56.049 54.840 0.041 0.000 0.752 454 L CB -0.746 41.445 42.059 0.221 0.000 0.899 454 L HN 0.136 nan 8.230 nan 0.000 0.433 455 V N -0.399 119.551 119.914 0.059 0.000 2.358 455 V HA -0.263 3.852 4.120 -0.008 0.000 0.246 455 V C 2.003 178.045 176.094 -0.088 0.000 1.047 455 V CA 1.846 64.206 62.300 0.099 0.000 1.035 455 V CB -0.438 31.589 31.823 0.341 0.000 0.658 455 V HN 0.413 nan 8.190 nan 0.000 0.452 456 D N -1.413 118.880 120.400 -0.177 0.000 2.183 456 D HA -0.074 4.562 4.640 -0.008 0.000 0.203 456 D C 1.837 177.606 176.300 -0.884 0.000 0.969 456 D CA 1.232 54.956 54.000 -0.461 0.000 0.842 456 D CB -0.055 40.467 40.800 -0.463 0.000 0.957 456 D HN 0.516 nan 8.370 nan 0.000 0.484 457 H N -0.946 117.793 119.070 -0.551 0.000 3.360 457 H HA 0.274 4.826 4.556 -0.008 0.000 0.262 457 H C 0.332 175.299 175.328 -0.602 0.000 1.149 457 H CA 0.062 55.714 56.048 -0.660 0.000 1.181 457 H CB 1.229 30.486 29.762 -0.840 0.000 1.564 457 H HN 0.171 nan 8.280 nan 0.000 0.565 458 E N 0.072 120.085 120.200 -0.311 0.000 2.812 458 E HA 0.032 4.377 4.350 -0.008 0.000 0.211 458 E C -0.116 176.677 176.600 0.323 0.000 0.986 458 E CA -0.306 56.145 56.400 0.085 0.000 1.119 458 E CB 0.692 30.501 29.700 0.182 0.000 1.046 458 E HN 0.283 nan 8.360 nan 0.000 0.474 459 W N 0.291 121.590 121.300 -0.002 0.000 3.904 459 W HA -0.231 4.424 4.660 -0.008 0.000 0.312 459 W C 0.049 176.592 176.519 0.040 0.000 1.159 459 W CA 0.318 57.669 57.345 0.010 0.000 0.704 459 W CB -2.030 27.430 29.460 -0.000 0.000 2.209 459 W HN -0.042 nan 8.180 nan 0.000 1.468 460 V N 1.986 122.025 119.914 0.209 0.000 2.540 460 V HA -0.011 4.104 4.120 -0.008 0.000 0.297 460 V C 1.487 177.686 176.094 0.175 0.000 1.024 460 V CA 1.022 63.438 62.300 0.193 0.000 1.105 460 V CB 1.196 33.135 31.823 0.192 0.000 0.938 460 V HN 0.023 nan 8.190 nan 0.000 0.482 461 R N 3.397 123.994 120.500 0.162 0.000 2.350 461 R HA 0.329 4.664 4.340 -0.008 0.000 0.199 461 R C 0.463 176.843 176.300 0.133 0.000 0.876 461 R CA 0.128 56.312 56.100 0.139 0.000 1.062 461 R CB 0.453 30.824 30.300 0.119 0.000 1.263 461 R HN 0.468 nan 8.270 nan 0.000 0.641 462 R N -0.433 120.144 120.500 0.129 0.000 2.854 462 R HA 0.528 4.863 4.340 -0.008 0.000 0.271 462 R C 0.654 177.027 176.300 0.120 0.000 0.994 462 R CA -0.086 56.085 56.100 0.118 0.000 0.945 462 R CB 1.296 31.658 30.300 0.103 0.000 1.194 462 R HN -0.001 nan 8.270 nan 0.000 0.476 463 A N 0.971 123.854 122.820 0.105 0.000 1.917 463 A HA -0.231 4.085 4.320 -0.008 0.000 0.219 463 A C 1.230 178.862 177.584 0.079 0.000 1.182 463 A CA 2.084 54.164 52.037 0.071 0.000 0.633 463 A CB -0.312 18.719 19.000 0.051 0.000 0.819 463 A HN 0.659 nan 8.150 nan 0.000 0.448 464 D N 0.024 120.515 120.400 0.152 0.000 2.144 464 D HA -0.088 4.547 4.640 -0.008 0.000 0.200 464 D C 1.401 177.830 176.300 0.216 0.000 0.978 464 D CA 1.234 55.395 54.000 0.267 0.000 0.833 464 D CB -0.361 40.593 40.800 0.255 0.000 0.961 464 D HN 0.438 nan 8.370 nan 0.000 0.470 465 D N 0.499 120.994 120.400 0.158 0.000 2.116 465 D HA -0.156 4.480 4.640 -0.008 0.000 0.193 465 D C 1.956 178.341 176.300 0.143 0.000 0.998 465 D CA 1.570 55.660 54.000 0.150 0.000 0.836 465 D CB -0.407 40.481 40.800 0.148 0.000 0.951 465 D HN 0.201 nan 8.370 nan 0.000 0.449 466 A N 0.191 123.081 122.820 0.117 0.000 1.898 466 A HA 0.012 4.328 4.320 -0.008 0.000 0.214 466 A C 2.295 179.842 177.584 -0.061 0.000 1.183 466 A CA 0.707 52.810 52.037 0.109 0.000 0.622 466 A CB -0.489 18.601 19.000 0.149 0.000 0.824 466 A HN 0.200 nan 8.150 nan 0.000 0.444 467 L N -3.728 117.371 121.223 -0.207 0.000 2.477 467 L HA 0.053 4.388 4.340 -0.008 0.000 0.220 467 L C 1.811 178.276 176.870 -0.674 0.000 1.106 467 L CA 0.316 54.823 54.840 -0.556 0.000 0.851 467 L CB -0.084 41.554 42.059 -0.702 0.000 0.994 467 L HN 0.615 nan 8.230 nan 0.000 0.462 468 W N -1.247 120.002 121.300 -0.085 0.000 2.773 468 W HA 0.200 4.856 4.660 -0.007 0.000 0.297 468 W C 2.397 178.915 176.519 -0.002 0.000 1.050 468 W CA -0.493 56.806 57.345 -0.078 0.000 1.467 468 W CB 0.693 30.122 29.460 -0.053 0.000 0.977 468 W HN -0.197 nan 8.180 nan 0.000 0.573 469 R N -0.314 120.318 120.500 0.220 0.000 2.191 469 R HA 0.130 4.465 4.340 -0.008 0.000 0.187 469 R C 2.210 178.592 176.300 0.136 0.000 1.078 469 R CA -0.011 56.187 56.100 0.164 0.000 1.139 469 R CB -0.083 30.301 30.300 0.139 0.000 1.120 469 R HN -0.192 nan 8.270 nan 0.000 0.536 470 R N 0.761 121.349 120.500 0.148 0.000 2.092 470 R HA -0.004 4.331 4.340 -0.008 0.000 0.231 470 R C 1.408 177.795 176.300 0.144 0.000 1.119 470 R CA 1.545 57.748 56.100 0.171 0.000 0.970 470 R CB -0.622 29.828 30.300 0.249 0.000 0.864 470 R HN 0.379 nan 8.270 nan 0.000 0.440 471 T N -2.572 112.054 114.554 0.121 0.000 2.742 471 T HA 0.478 4.823 4.350 -0.008 0.000 0.282 471 T C 0.135 174.840 174.700 0.009 0.000 1.025 471 T CA -0.886 61.278 62.100 0.106 0.000 1.020 471 T CB 2.354 71.310 68.868 0.148 0.000 1.317 471 T HN -0.211 nan 8.240 nan 0.000 0.538 472 K N 0.435 120.821 120.400 -0.023 0.000 2.758 472 K HA 0.218 4.534 4.320 -0.008 0.000 0.208 472 K C 1.394 177.782 176.600 -0.353 0.000 1.091 472 K CA -0.278 55.877 56.287 -0.221 0.000 1.059 472 K CB 0.759 33.202 32.500 -0.095 0.000 0.801 472 K HN 0.477 nan 8.250 nan 0.000 0.470 473 Q N -0.158 119.450 119.800 -0.320 0.000 2.297 473 Q HA -0.094 4.242 4.340 -0.008 0.000 0.208 473 Q C 1.763 177.417 176.000 -0.576 0.000 0.981 473 Q CA 1.425 57.050 55.803 -0.296 0.000 0.876 473 Q CB -0.240 28.151 28.738 -0.579 0.000 0.921 473 Q HN 0.469 nan 8.270 nan 0.000 0.446 474 G N 0.300 108.398 108.800 -1.169 0.000 2.479 474 G HA2 -0.229 3.726 3.960 -0.008 0.000 0.220 474 G HA3 -0.229 3.726 3.960 -0.008 0.000 0.220 474 G C 1.322 175.516 174.900 -1.176 0.000 1.115 474 G CA 0.459 44.623 45.100 -1.560 0.000 0.757 474 G HN 0.206 nan 8.290 nan 0.000 0.560 475 M N -0.706 118.221 119.600 -1.121 0.000 2.296 475 M HA 0.085 4.560 4.480 -0.008 0.000 0.265 475 M C 1.872 177.693 176.300 -0.798 0.000 1.064 475 M CA 0.531 55.249 55.300 -0.970 0.000 1.109 475 M CB -0.657 31.082 32.600 -1.433 0.000 1.396 475 M HN 0.531 nan 8.290 nan 0.000 0.430 476 W N -1.001 120.026 121.300 -0.454 0.000 2.901 476 W HA 0.215 4.871 4.660 -0.007 0.000 0.281 476 W C -0.064 176.291 176.519 -0.274 0.000 1.167 476 W CA -0.534 56.573 57.345 -0.396 0.000 1.506 476 W CB 0.200 29.198 29.460 -0.771 0.000 0.985 476 W HN -0.016 nan 8.180 nan 0.000 0.590 477 L N 2.682 123.851 121.223 -0.090 0.000 2.367 477 L HA 0.053 4.389 4.340 -0.008 0.000 0.275 477 L C 1.038 177.884 176.870 -0.041 0.000 1.129 477 L CA 0.120 54.922 54.840 -0.062 0.000 0.839 477 L CB -0.041 41.941 42.059 -0.129 0.000 1.133 477 L HN 0.048 nan 8.230 nan 0.000 0.453 478 N N 2.287 120.989 118.700 0.003 0.000 2.294 478 N HA 0.155 4.890 4.740 -0.008 0.000 0.248 478 N C 0.829 176.355 175.510 0.027 0.000 1.300 478 N CA -0.021 53.040 53.050 0.018 0.000 0.925 478 N CB 0.776 39.281 38.487 0.030 0.000 1.188 478 N HN 0.581 nan 8.380 nan 0.000 0.512 479 A N 0.412 123.256 122.820 0.040 0.000 1.902 479 A HA -0.209 4.106 4.320 -0.008 0.000 0.217 479 A C 1.663 179.279 177.584 0.053 0.000 1.181 479 A CA 1.727 53.794 52.037 0.050 0.000 0.623 479 A CB -0.617 18.415 19.000 0.052 0.000 0.818 479 A HN 0.802 nan 8.150 nan 0.000 0.443 480 D N -0.416 120.015 120.400 0.052 0.000 2.117 480 D HA -0.143 4.492 4.640 -0.008 0.000 0.197 480 D C 2.183 178.527 176.300 0.074 0.000 0.987 480 D CA 1.483 55.520 54.000 0.061 0.000 0.829 480 D CB -0.444 40.389 40.800 0.056 0.000 0.961 480 D HN 0.640 nan 8.370 nan 0.000 0.460 481 Q N 0.114 119.954 119.800 0.068 0.000 2.167 481 Q HA -0.109 4.226 4.340 -0.008 0.000 0.202 481 Q C 2.173 178.215 176.000 0.069 0.000 0.970 481 Q CA 0.892 56.748 55.803 0.089 0.000 0.855 481 Q CB -0.012 28.769 28.738 0.073 0.000 0.911 481 Q HN 0.427 nan 8.270 nan 0.000 0.438 482 Q N -0.234 119.585 119.800 0.031 0.000 2.137 482 Q HA -0.097 4.238 4.340 -0.008 0.000 0.198 482 Q C 2.292 178.315 176.000 0.039 0.000 0.960 482 Q CA 1.404 57.210 55.803 0.005 0.000 0.847 482 Q CB -0.018 28.726 28.738 0.009 0.000 0.915 482 Q HN 0.306 nan 8.270 nan 0.000 0.448 483 S N 0.796 116.535 115.700 0.064 0.000 2.406 483 S HA -0.160 4.305 4.470 -0.008 0.000 0.228 483 S C 1.956 176.619 174.600 0.105 0.000 1.020 483 S CA 0.927 59.175 58.200 0.079 0.000 0.965 483 S CB -0.033 63.212 63.200 0.075 0.000 0.798 483 S HN 0.164 nan 8.310 nan 0.000 0.488 484 R N 1.241 121.819 120.500 0.130 0.000 2.096 484 R HA 0.060 4.395 4.340 -0.008 0.000 0.235 484 R C 1.983 178.403 176.300 0.200 0.000 1.127 484 R CA 1.753 57.975 56.100 0.202 0.000 0.968 484 R CB -1.313 29.144 30.300 0.261 0.000 0.861 484 R HN 0.360 nan 8.270 nan 0.000 0.440 485 V N 0.164 120.098 119.914 0.034 0.000 2.332 485 V HA -0.253 3.862 4.120 -0.008 0.000 0.248 485 V C 2.159 178.282 176.094 0.047 0.000 1.055 485 V CA 2.242 64.439 62.300 -0.171 0.000 1.038 485 V CB -0.583 31.095 31.823 -0.241 0.000 0.651 485 V HN 0.396 nan 8.190 nan 0.000 0.450 486 S N -0.958 114.792 115.700 0.084 0.000 2.368 486 S HA -0.292 4.174 4.470 -0.008 0.000 0.225 486 S C 1.977 176.667 174.600 0.150 0.000 1.030 486 S CA 1.758 60.027 58.200 0.116 0.000 0.999 486 S CB -0.353 62.904 63.200 0.095 0.000 0.844 486 S HN 0.663 nan 8.310 nan 0.000 0.459 487 Q N -0.524 119.374 119.800 0.163 0.000 2.061 487 Q HA -0.213 4.122 4.340 -0.008 0.000 0.204 487 Q C 1.979 178.107 176.000 0.214 0.000 0.984 487 Q CA 1.738 57.639 55.803 0.164 0.000 0.846 487 Q CB -0.246 28.594 28.738 0.170 0.000 0.902 487 Q HN 0.722 nan 8.270 nan 0.000 0.421 488 W N 0.828 122.190 121.300 0.103 0.000 2.358 488 W HA -0.188 4.467 4.660 -0.007 0.000 0.303 488 W C 1.757 178.347 176.519 0.118 0.000 1.208 488 W CA 1.377 58.801 57.345 0.132 0.000 1.274 488 W CB -0.199 29.355 29.460 0.157 0.000 1.138 488 W HN 0.147 nan 8.180 nan 0.000 0.515 489 L N -0.603 120.867 121.223 0.411 0.000 2.093 489 L HA -0.246 4.090 4.340 -0.008 0.000 0.208 489 L C 2.285 179.211 176.870 0.094 0.000 1.085 489 L CA 1.108 56.128 54.840 0.301 0.000 0.755 489 L CB -1.211 41.019 42.059 0.284 0.000 0.904 489 L HN -0.141 nan 8.230 nan 0.000 0.435 490 V N 0.006 119.964 119.914 0.073 0.000 2.233 490 V HA -0.336 3.779 4.120 -0.008 0.000 0.247 490 V C 2.373 178.439 176.094 -0.046 0.000 1.050 490 V CA 2.121 64.433 62.300 0.021 0.000 1.010 490 V CB -0.542 31.304 31.823 0.037 0.000 0.637 490 V HN 0.451 nan 8.190 nan 0.000 0.444 491 E N -1.131 119.019 120.200 -0.083 0.000 2.070 491 E HA -0.280 4.065 4.350 -0.008 0.000 0.197 491 E C 2.112 178.574 176.600 -0.229 0.000 1.004 491 E CA 2.042 58.351 56.400 -0.152 0.000 0.805 491 E CB -0.276 29.316 29.700 -0.179 0.000 0.744 491 E HN 0.743 nan 8.360 nan 0.000 0.451 492 Y N 0.874 120.843 120.300 -0.553 0.000 2.286 492 Y HA -0.106 4.440 4.550 -0.007 0.000 0.293 492 Y C 2.270 177.994 175.900 -0.293 0.000 1.124 492 Y CA 1.602 59.343 58.100 -0.599 0.000 1.178 492 Y CB -0.017 37.737 38.460 -1.178 0.000 1.010 492 Y HN 0.016 nan 8.280 nan 0.000 0.536 493 T N -1.398 113.040 114.554 -0.193 0.000 3.188 493 T HA 0.116 4.461 4.350 -0.008 0.000 0.250 493 T C 0.729 175.340 174.700 -0.148 0.000 1.077 493 T CA -0.167 61.824 62.100 -0.182 0.000 0.967 493 T CB -0.355 68.492 68.868 -0.035 0.000 1.006 493 T HN 0.233 nan 8.240 nan 0.000 0.552 494 Q N 0.000 119.707 119.800 -0.155 0.000 2.315 494 Q HA 0.000 4.335 4.340 -0.008 0.000 0.214 494 Q CA 0.000 55.741 55.803 -0.103 0.000 1.022 494 Q CB 0.000 28.677 28.738 -0.103 0.000 1.108 494 Q HN 0.000 nan 8.270 nan 0.000 0.481