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 1wdw_1_D DATA FIRST_RESID 1 DATA SEQUENCE MWFGEFGGQY VPETLIEPLK ELEKAYKRFK DDEEFNRQLN YYLKTWAGRP DATA SEQUENCE TPLYYAKRLT EKIGGAKIYL KREDLVHGGA HKTNNAIGQA LLAKFMGKTR DATA SEQUENCE LIAETGAGQH GVATAMAGAL LGMKVDIYMG AEDVERQKMN VFRMKLLGAN DATA SEQUENCE VIPVNSGSRT LKDAINEALR DWVATFEYTH YLIGSVVGPH PYPTIVRDFQ DATA SEQUENCE SVIGREAKAQ ILEAEGQLPD VIVACVGGGS NAMGIFYPFV NDKKVKLVGV DATA SEQUENCE EAGGKGLESG KHSASLNAGQ VGVFHGMLSY FLQDEEGQIK PTHSIAPGLD DATA SEQUENCE YPGVGPEHAY LKKIQRAEYV TVTDEEALKA FHELSRTEGI IPALESAHAV DATA SEQUENCE AYAMKLAKEM SRDEIIIVNL SGRGDKDLDI VLKVS 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 0.000 175.703 176.300 -0.996 0.000 1.140 1 M CA 0.000 54.595 55.300 -1.175 0.000 0.988 1 M CB 0.000 31.800 32.600 -1.334 0.000 1.302 2 W N 0.718 121.746 121.300 -0.453 0.000 2.761 2 W HA 0.707 5.367 4.660 0.000 0.000 0.340 2 W C -1.172 175.017 176.519 -0.549 0.000 1.072 2 W CA -0.429 56.725 57.345 -0.319 0.000 1.215 2 W CB 1.066 30.422 29.460 -0.172 0.000 1.420 2 W HN -0.021 nan 8.180 nan 0.000 0.519 3 F N 3.069 123.145 119.950 0.211 0.000 2.451 3 F HA 0.543 5.070 4.527 -0.000 0.000 0.367 3 F C 0.991 176.728 175.800 -0.106 0.000 1.100 3 F CA -0.013 57.935 58.000 -0.087 0.000 1.171 3 F CB 0.677 39.716 39.000 0.066 0.000 1.405 3 F HN 0.698 nan 8.300 nan 0.000 0.482 4 G N 2.601 111.304 108.800 -0.162 0.000 2.523 4 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.271 4 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.271 4 G C 1.077 176.054 174.900 0.128 0.000 1.146 4 G CA 0.444 45.604 45.100 0.099 0.000 0.961 4 G HN 0.623 nan 8.290 nan 0.000 0.549 5 E N 0.148 120.370 120.200 0.037 0.000 2.447 5 E HA 0.342 4.692 4.350 -0.000 0.000 0.195 5 E C 0.588 177.164 176.600 -0.039 0.000 1.028 5 E CA 0.032 56.317 56.400 -0.193 0.000 0.876 5 E CB 0.082 29.528 29.700 -0.424 0.000 0.885 5 E HN 0.393 nan 8.360 nan 0.000 0.500 6 F N 1.028 121.252 119.950 0.457 0.000 2.380 6 F HA 0.558 5.085 4.527 0.000 0.000 0.321 6 F C 1.481 177.649 175.800 0.613 0.000 1.103 6 F CA 0.483 58.792 58.000 0.515 0.000 1.067 6 F CB 1.244 40.509 39.000 0.442 0.000 1.265 6 F HN 0.137 nan 8.300 nan 0.000 0.517 7 G N -0.075 109.139 108.800 0.689 0.000 2.715 7 G HA2 0.418 4.378 3.960 -0.000 0.000 0.221 7 G HA3 0.418 4.378 3.960 -0.000 0.000 0.221 7 G C -0.001 174.934 174.900 0.058 0.000 1.204 7 G CA -0.199 45.133 45.100 0.386 0.000 1.063 7 G HN 2.018 nan 8.290 nan 0.000 0.586 8 G N -1.127 107.222 108.800 -0.751 0.000 2.685 8 G HA2 0.371 4.331 3.960 -0.000 0.000 0.387 8 G HA3 0.371 4.331 3.960 -0.000 0.000 0.387 8 G C -0.071 174.576 174.900 -0.421 0.000 1.324 8 G CA 0.839 45.305 45.100 -1.056 0.000 0.878 8 G HN 1.726 nan 8.290 nan 0.000 0.527 9 Q N -0.602 118.927 119.800 -0.451 0.000 2.563 9 Q HA 0.427 4.767 4.340 -0.000 0.000 0.367 9 Q C -0.900 175.012 176.000 -0.146 0.000 0.845 9 Q CA -0.403 55.299 55.803 -0.169 0.000 1.077 9 Q CB 0.205 28.853 28.738 -0.151 0.000 1.409 9 Q HN 0.552 nan 8.270 nan 0.000 0.396 10 Y N 0.544 120.869 120.300 0.043 0.000 2.517 10 Y HA 0.204 4.754 4.550 -0.000 0.000 0.341 10 Y C 0.267 176.200 175.900 0.055 0.000 1.247 10 Y CA -0.214 57.917 58.100 0.053 0.000 1.774 10 Y CB -0.072 38.419 38.460 0.052 0.000 1.641 10 Y HN 0.109 nan 8.280 nan 0.000 0.457 11 V N 0.016 120.008 119.914 0.130 0.000 3.159 11 V HA 0.737 4.857 4.120 -0.000 0.000 0.308 11 V C -2.733 173.397 176.094 0.059 0.000 1.190 11 V CA -3.187 59.177 62.300 0.107 0.000 1.037 11 V CB 1.693 33.584 31.823 0.113 0.000 1.060 11 V HN 0.144 nan 8.190 nan 0.000 0.437 12 P HA 0.223 nan 4.420 nan 0.000 0.268 12 P C 0.612 177.913 177.300 0.001 0.000 1.208 12 P CA 0.038 63.151 63.100 0.021 0.000 0.777 12 P CB 0.631 32.340 31.700 0.016 0.000 0.875 13 E N 1.062 121.257 120.200 -0.009 0.000 2.219 13 E HA -0.208 4.142 4.350 -0.000 0.000 0.198 13 E C 1.349 177.918 176.600 -0.050 0.000 0.998 13 E CA 2.218 58.602 56.400 -0.026 0.000 0.818 13 E CB -0.881 28.807 29.700 -0.020 0.000 0.741 13 E HN 0.577 nan 8.360 nan 0.000 0.477 14 T N -1.555 112.972 114.554 -0.045 0.000 2.929 14 T HA -0.112 4.238 4.350 -0.000 0.000 0.271 14 T C 1.740 176.357 174.700 -0.138 0.000 1.085 14 T CA 1.194 63.252 62.100 -0.069 0.000 1.125 14 T CB -0.194 68.651 68.868 -0.038 0.000 0.874 14 T HN 0.198 nan 8.240 nan 0.000 0.494 15 L N -0.358 120.800 121.223 -0.108 0.000 2.585 15 L HA 0.264 4.604 4.340 -0.000 0.000 0.226 15 L C 2.096 178.865 176.870 -0.169 0.000 1.113 15 L CA -0.178 54.580 54.840 -0.137 0.000 0.876 15 L CB -0.140 41.935 42.059 0.027 0.000 1.072 15 L HN 0.153 nan 8.230 nan 0.000 0.468 16 I N 0.259 120.747 120.570 -0.137 0.000 2.179 16 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 16 I C 2.531 178.535 176.117 -0.189 0.000 1.088 16 I CA 1.370 62.600 61.300 -0.116 0.000 1.357 16 I CB -0.732 37.223 38.000 -0.075 0.000 1.051 16 I HN 0.275 nan 8.210 nan 0.000 0.409 17 E N 1.358 121.392 120.200 -0.277 0.000 2.038 17 E HA -0.167 4.183 4.350 -0.000 0.000 0.195 17 E C -0.515 175.786 176.600 -0.498 0.000 1.000 17 E CA 1.798 58.007 56.400 -0.319 0.000 0.803 17 E CB -1.347 28.178 29.700 -0.293 0.000 0.750 17 E HN 0.220 nan 8.360 nan 0.000 0.448 18 P HA -0.157 nan 4.420 nan 0.000 0.216 18 P C 1.232 178.325 177.300 -0.345 0.000 1.153 18 P CA 0.965 63.408 63.100 -1.095 0.000 0.858 18 P CB 0.025 30.551 31.700 -1.957 0.000 0.789 19 L N -0.284 120.829 121.223 -0.183 0.000 2.017 19 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 19 L C 2.176 179.046 176.870 0.001 0.000 1.073 19 L CA 1.889 56.762 54.840 0.055 0.000 0.745 19 L CB -1.432 40.679 42.059 0.086 0.000 0.894 19 L HN -0.090 nan 8.230 nan 0.000 0.432 20 K N -0.268 120.108 120.400 -0.040 0.000 2.063 20 K HA -0.205 4.115 4.320 -0.000 0.000 0.208 20 K C 1.957 178.559 176.600 0.004 0.000 1.048 20 K CA 1.509 57.788 56.287 -0.015 0.000 0.928 20 K CB -0.153 32.329 32.500 -0.030 0.000 0.713 20 K HN 0.480 nan 8.250 nan 0.000 0.442 21 E N 0.693 120.894 120.200 0.002 0.000 2.077 21 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 21 E C 2.002 178.657 176.600 0.092 0.000 0.989 21 E CA 0.653 57.089 56.400 0.059 0.000 0.800 21 E CB -0.113 29.649 29.700 0.104 0.000 0.746 21 E HN 0.059 nan 8.360 nan 0.000 0.452 22 L N 1.783 123.071 121.223 0.107 0.000 2.083 22 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 22 L C 1.836 178.733 176.870 0.045 0.000 1.083 22 L CA 1.775 56.685 54.840 0.117 0.000 0.752 22 L CB -0.214 41.920 42.059 0.126 0.000 0.899 22 L HN 0.058 nan 8.230 nan 0.000 0.433 23 E N -0.483 119.719 120.200 0.004 0.000 2.051 23 E HA -0.255 4.095 4.350 -0.000 0.000 0.192 23 E C 2.138 178.766 176.600 0.047 0.000 0.991 23 E CA 1.507 57.909 56.400 0.004 0.000 0.799 23 E CB -0.153 29.561 29.700 0.023 0.000 0.748 23 E HN 0.529 nan 8.360 nan 0.000 0.449 24 K N 0.650 121.070 120.400 0.033 0.000 2.009 24 K HA -0.155 4.165 4.320 -0.000 0.000 0.210 24 K C 2.306 178.893 176.600 -0.022 0.000 1.049 24 K CA 1.187 57.475 56.287 0.002 0.000 0.929 24 K CB -0.260 32.243 32.500 0.005 0.000 0.714 24 K HN 0.052 nan 8.250 nan 0.000 0.440 25 A N 0.981 123.827 122.820 0.043 0.000 1.873 25 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 25 A C 2.110 179.740 177.584 0.076 0.000 1.193 25 A CA 1.690 53.780 52.037 0.089 0.000 0.629 25 A CB -1.008 18.141 19.000 0.248 0.000 0.826 25 A HN 0.441 nan 8.150 nan 0.000 0.447 26 Y N 0.592 120.875 120.300 -0.029 0.000 2.256 26 Y HA -0.197 4.353 4.550 -0.000 0.000 0.288 26 Y C 2.235 178.068 175.900 -0.112 0.000 1.155 26 Y CA 2.024 60.072 58.100 -0.086 0.000 1.203 26 Y CB -0.028 38.347 38.460 -0.142 0.000 0.980 26 Y HN 0.140 nan 8.280 nan 0.000 0.530 27 K N 0.556 120.860 120.400 -0.160 0.000 2.025 27 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 27 K C 2.175 178.601 176.600 -0.289 0.000 1.049 27 K CA 1.960 58.116 56.287 -0.218 0.000 0.933 27 K CB -0.441 31.994 32.500 -0.107 0.000 0.714 27 K HN 0.572 nan 8.250 nan 0.000 0.438 28 R N -0.876 119.407 120.500 -0.361 0.000 2.189 28 R HA 0.025 4.365 4.340 -0.000 0.000 0.218 28 R C 1.743 177.719 176.300 -0.541 0.000 1.074 28 R CA 1.178 56.986 56.100 -0.488 0.000 0.991 28 R CB -0.341 29.560 30.300 -0.665 0.000 0.883 28 R HN 0.100 nan 8.270 nan 0.000 0.457 29 F N 0.814 120.592 119.950 -0.287 0.000 2.694 29 F HA 0.288 4.815 4.527 0.000 0.000 0.292 29 F C 2.259 177.770 175.800 -0.481 0.000 1.121 29 F CA -0.484 57.269 58.000 -0.412 0.000 1.352 29 F CB 0.211 38.772 39.000 -0.732 0.000 1.107 29 F HN -0.123 nan 8.300 nan 0.000 0.597 30 K N 0.784 120.919 120.400 -0.441 0.000 2.107 30 K HA -0.232 4.088 4.320 -0.000 0.000 0.211 30 K C 0.420 176.937 176.600 -0.138 0.000 1.049 30 K CA 2.245 58.213 56.287 -0.531 0.000 0.927 30 K CB -0.114 31.901 32.500 -0.807 0.000 0.714 30 K HN 0.240 nan 8.250 nan 0.000 0.452 31 D N 0.213 120.566 120.400 -0.079 0.000 2.513 31 D HA -0.016 4.624 4.640 -0.000 0.000 0.222 31 D C -0.566 175.783 176.300 0.081 0.000 1.210 31 D CA -0.164 53.847 54.000 0.019 0.000 0.825 31 D CB 0.210 41.003 40.800 -0.012 0.000 1.037 31 D HN 0.216 nan 8.370 nan 0.000 0.506 32 D N 2.225 122.706 120.400 0.135 0.000 2.434 32 D HA -0.080 4.560 4.640 -0.000 0.000 0.252 32 D C 1.321 177.759 176.300 0.230 0.000 1.185 32 D CA 0.325 54.450 54.000 0.210 0.000 0.886 32 D CB 1.244 42.274 40.800 0.384 0.000 1.148 32 D HN 0.040 nan 8.370 nan 0.000 0.483 33 E N 2.748 123.048 120.200 0.166 0.000 2.049 33 E HA -0.319 4.031 4.350 -0.000 0.000 0.198 33 E C 1.218 177.912 176.600 0.157 0.000 1.007 33 E CA 1.378 57.858 56.400 0.134 0.000 0.809 33 E CB 0.103 29.860 29.700 0.096 0.000 0.749 33 E HN 0.538 nan 8.360 nan 0.000 0.450 34 E N 0.090 120.417 120.200 0.212 0.000 2.058 34 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 34 E C 1.745 178.518 176.600 0.289 0.000 0.997 34 E CA 1.386 57.932 56.400 0.243 0.000 0.801 34 E CB -0.609 29.270 29.700 0.300 0.000 0.746 34 E HN 0.392 nan 8.360 nan 0.000 0.450 35 F N 1.212 121.266 119.950 0.173 0.000 2.069 35 F HA -0.218 4.309 4.527 -0.000 0.000 0.298 35 F C 1.769 177.495 175.800 -0.123 0.000 1.113 35 F CA 2.280 60.133 58.000 -0.246 0.000 1.214 35 F CB -0.699 38.061 39.000 -0.399 0.000 0.978 35 F HN 0.072 nan 8.300 nan 0.000 0.474 36 N N -0.148 118.519 118.700 -0.055 0.000 2.166 36 N HA -0.147 4.593 4.740 -0.000 0.000 0.186 36 N C 1.961 177.412 175.510 -0.098 0.000 1.019 36 N CA 1.148 54.134 53.050 -0.108 0.000 0.856 36 N CB -0.344 38.184 38.487 0.068 0.000 0.993 36 N HN 0.240 nan 8.380 nan 0.000 0.426 37 R N 0.933 121.415 120.500 -0.029 0.000 2.083 37 R HA -0.142 4.198 4.340 -0.000 0.000 0.237 37 R C 1.778 178.051 176.300 -0.044 0.000 1.137 37 R CA 1.559 57.650 56.100 -0.014 0.000 0.951 37 R CB -0.027 30.279 30.300 0.009 0.000 0.851 37 R HN 0.422 nan 8.270 nan 0.000 0.434 38 Q N -0.031 119.720 119.800 -0.081 0.000 2.123 38 Q HA -0.156 4.184 4.340 -0.000 0.000 0.199 38 Q C 2.162 178.136 176.000 -0.044 0.000 0.966 38 Q CA 0.983 56.738 55.803 -0.080 0.000 0.845 38 Q CB -0.116 28.648 28.738 0.043 0.000 0.907 38 Q HN 0.235 nan 8.270 nan 0.000 0.439 39 L N 1.839 122.921 121.223 -0.234 0.000 2.012 39 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 39 L C 1.605 178.457 176.870 -0.031 0.000 1.073 39 L CA 1.790 56.505 54.840 -0.209 0.000 0.748 39 L CB -0.605 41.202 42.059 -0.419 0.000 0.891 39 L HN 0.154 nan 8.230 nan 0.000 0.431 40 N N -1.437 117.248 118.700 -0.024 0.000 2.244 40 N HA -0.244 4.496 4.740 -0.000 0.000 0.183 40 N C 1.847 177.373 175.510 0.027 0.000 1.016 40 N CA 1.618 54.680 53.050 0.020 0.000 0.866 40 N CB -0.641 37.861 38.487 0.025 0.000 0.980 40 N HN 0.583 nan 8.380 nan 0.000 0.430 41 Y N 0.805 121.026 120.300 -0.131 0.000 2.097 41 Y HA -0.284 4.266 4.550 -0.000 0.000 0.282 41 Y C 1.966 177.757 175.900 -0.181 0.000 1.152 41 Y CA 1.689 59.662 58.100 -0.211 0.000 1.136 41 Y CB -0.527 37.703 38.460 -0.384 0.000 0.975 41 Y HN 0.006 nan 8.280 nan 0.000 0.498 42 Y N -1.128 119.133 120.300 -0.066 0.000 2.200 42 Y HA -0.225 4.325 4.550 -0.000 0.000 0.290 42 Y C 2.281 178.188 175.900 0.011 0.000 1.137 42 Y CA 0.531 58.569 58.100 -0.104 0.000 1.163 42 Y CB -0.401 38.016 38.460 -0.072 0.000 0.988 42 Y HN 0.157 nan 8.280 nan 0.000 0.518 43 L N 0.793 122.114 121.223 0.164 0.000 2.081 43 L HA -0.241 4.099 4.340 -0.000 0.000 0.212 43 L C 2.283 179.197 176.870 0.075 0.000 1.080 43 L CA 1.743 56.660 54.840 0.130 0.000 0.754 43 L CB -0.969 41.139 42.059 0.082 0.000 0.893 43 L HN 0.219 nan 8.230 nan 0.000 0.433 44 K N -0.999 119.401 120.400 -0.000 0.000 2.020 44 K HA -0.109 4.211 4.320 -0.000 0.000 0.206 44 K C 1.968 178.526 176.600 -0.071 0.000 1.038 44 K CA 1.637 57.901 56.287 -0.038 0.000 0.947 44 K CB -0.102 32.363 32.500 -0.058 0.000 0.744 44 K HN 0.402 nan 8.250 nan 0.000 0.442 45 T N -2.590 111.857 114.554 -0.178 0.000 3.055 45 T HA -0.094 4.256 4.350 -0.000 0.000 0.265 45 T C 1.503 176.186 174.700 -0.029 0.000 1.111 45 T CA 0.476 62.474 62.100 -0.170 0.000 1.118 45 T CB -0.142 68.508 68.868 -0.363 0.000 0.909 45 T HN 0.566 nan 8.240 nan 0.000 0.501 46 W N 0.873 122.078 121.300 -0.158 0.000 2.952 46 W HA 0.621 5.281 4.660 -0.000 0.000 0.251 46 W C 2.366 178.847 176.519 -0.064 0.000 1.144 46 W CA 0.299 57.588 57.345 -0.094 0.000 1.551 46 W CB 0.070 29.542 29.460 0.020 0.000 0.978 46 W HN 0.179 nan 8.180 nan 0.000 0.648 47 A N -0.037 122.887 122.820 0.175 0.000 2.021 47 A HA 0.355 4.675 4.320 -0.000 0.000 0.216 47 A C 1.831 179.393 177.584 -0.035 0.000 1.163 47 A CA 1.558 53.622 52.037 0.045 0.000 0.676 47 A CB -0.986 18.132 19.000 0.197 0.000 0.818 47 A HN 0.925 nan 8.150 nan 0.000 0.453 48 G N -1.263 107.520 108.800 -0.029 0.000 2.159 48 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.227 48 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.227 48 G C 0.236 175.134 174.900 -0.004 0.000 0.986 48 G CA 0.038 45.114 45.100 -0.039 0.000 0.651 48 G HN 0.553 nan 8.290 nan 0.000 0.523 49 R N 1.166 121.678 120.500 0.021 0.000 2.643 49 R HA 0.367 4.707 4.340 -0.000 0.000 0.270 49 R C -1.889 174.426 176.300 0.025 0.000 1.061 49 R CA -0.692 55.429 56.100 0.034 0.000 1.107 49 R CB 0.498 30.829 30.300 0.053 0.000 0.999 49 R HN 0.278 nan 8.270 nan 0.000 0.460 50 P HA 0.079 nan 4.420 nan 0.000 0.278 50 P C -0.567 176.759 177.300 0.044 0.000 1.258 50 P CA -0.395 62.733 63.100 0.046 0.000 0.811 50 P CB 0.889 32.619 31.700 0.050 0.000 1.063 51 T N -2.241 112.347 114.554 0.057 0.000 2.929 51 T HA 0.524 4.874 4.350 -0.000 0.000 0.284 51 T C -2.299 172.445 174.700 0.073 0.000 1.014 51 T CA -2.199 59.935 62.100 0.057 0.000 1.051 51 T CB 0.871 69.776 68.868 0.063 0.000 1.028 51 T HN 0.290 nan 8.240 nan 0.000 0.485 52 P HA 0.335 nan 4.420 nan 0.000 0.276 52 P C -1.052 176.337 177.300 0.148 0.000 1.252 52 P CA -0.774 62.391 63.100 0.108 0.000 0.802 52 P CB 0.741 32.505 31.700 0.106 0.000 1.035 53 L N 2.549 123.883 121.223 0.184 0.000 2.295 53 L HA 0.399 4.739 4.340 -0.000 0.000 0.281 53 L C -1.046 176.022 176.870 0.330 0.000 1.018 53 L CA -0.982 54.001 54.840 0.237 0.000 0.841 53 L CB 0.064 42.240 42.059 0.196 0.000 1.218 53 L HN 0.238 nan 8.230 nan 0.000 0.424 54 Y N 4.981 125.390 120.300 0.181 0.000 2.323 54 Y HA 0.376 4.926 4.550 -0.000 0.000 0.331 54 Y C -1.297 174.660 175.900 0.094 0.000 1.092 54 Y CA -0.592 57.586 58.100 0.130 0.000 1.150 54 Y CB 0.986 39.473 38.460 0.046 0.000 1.200 54 Y HN 0.615 nan 8.280 nan 0.000 0.472 55 Y N 5.879 125.616 120.300 -0.938 0.000 2.404 55 Y HA 0.567 5.117 4.550 -0.000 0.000 0.344 55 Y C -0.260 174.871 175.900 -1.282 0.000 0.970 55 Y CA -1.669 55.748 58.100 -1.139 0.000 1.180 55 Y CB 0.579 38.456 38.460 -0.970 0.000 1.138 55 Y HN 0.772 nan 8.280 nan 0.000 0.510 56 A N 7.659 129.772 122.820 -1.178 0.000 3.026 56 A HA 0.137 4.457 4.320 -0.000 0.000 0.272 56 A C 1.761 178.731 177.584 -1.022 0.000 1.782 56 A CA -0.263 51.289 52.037 -0.807 0.000 1.451 56 A CB -0.543 18.266 19.000 -0.318 0.000 1.081 56 A HN 0.868 nan 8.150 nan 0.000 0.611 57 K N 1.268 120.888 120.400 -1.301 0.000 2.020 57 K HA -0.195 4.125 4.320 -0.000 0.000 0.212 57 K C 2.009 178.341 176.600 -0.446 0.000 1.050 57 K CA 1.706 57.380 56.287 -1.022 0.000 0.929 57 K CB -0.148 32.057 32.500 -0.491 0.000 0.714 57 K HN 0.698 nan 8.250 nan 0.000 0.443 58 R N 0.659 120.985 120.500 -0.291 0.000 2.096 58 R HA -0.138 4.202 4.340 -0.000 0.000 0.235 58 R C 2.455 178.669 176.300 -0.144 0.000 1.127 58 R CA 1.131 57.135 56.100 -0.159 0.000 0.968 58 R CB -0.334 29.909 30.300 -0.096 0.000 0.861 58 R HN 0.191 nan 8.270 nan 0.000 0.440 59 L N 0.884 122.005 121.223 -0.170 0.000 2.072 59 L HA -0.122 4.218 4.340 -0.000 0.000 0.205 59 L C 2.453 179.248 176.870 -0.124 0.000 1.079 59 L CA 2.428 57.194 54.840 -0.123 0.000 0.752 59 L CB -0.750 41.244 42.059 -0.107 0.000 0.906 59 L HN 0.304 nan 8.230 nan 0.000 0.436 60 T N -3.476 110.969 114.554 -0.182 0.000 2.788 60 T HA -0.184 4.166 4.350 -0.000 0.000 0.268 60 T C 1.654 176.312 174.700 -0.070 0.000 1.044 60 T CA 1.543 63.575 62.100 -0.114 0.000 1.139 60 T CB -0.551 68.255 68.868 -0.103 0.000 0.867 60 T HN 0.525 nan 8.240 nan 0.000 0.454 61 E N 0.917 121.067 120.200 -0.083 0.000 2.152 61 E HA -0.035 4.315 4.350 -0.000 0.000 0.192 61 E C 2.255 178.830 176.600 -0.042 0.000 0.983 61 E CA 0.750 57.123 56.400 -0.046 0.000 0.818 61 E CB -0.126 29.547 29.700 -0.045 0.000 0.758 61 E HN 0.573 nan 8.360 nan 0.000 0.467 62 K N 0.991 121.360 120.400 -0.053 0.000 2.147 62 K HA -0.115 4.205 4.320 -0.000 0.000 0.205 62 K C 1.809 178.388 176.600 -0.035 0.000 1.049 62 K CA 0.963 57.225 56.287 -0.041 0.000 0.936 62 K CB 0.102 32.575 32.500 -0.044 0.000 0.722 62 K HN 0.096 nan 8.250 nan 0.000 0.446 63 I N -0.692 119.854 120.570 -0.039 0.000 3.035 63 I HA 0.046 4.216 4.170 -0.000 0.000 0.271 63 I C 1.189 177.289 176.117 -0.027 0.000 1.190 63 I CA 0.578 61.858 61.300 -0.034 0.000 1.472 63 I CB 0.224 38.201 38.000 -0.039 0.000 1.116 63 I HN 0.431 nan 8.210 nan 0.000 0.443 64 G N 1.290 110.076 108.800 -0.024 0.000 2.168 64 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.257 64 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.257 64 G C 0.521 175.414 174.900 -0.012 0.000 0.997 64 G CA 0.232 45.323 45.100 -0.015 0.000 0.708 64 G HN 0.540 nan 8.290 nan 0.000 0.520 65 G N -0.308 108.484 108.800 -0.013 0.000 3.271 65 G HA2 0.836 4.796 3.960 -0.000 0.000 0.174 65 G HA3 0.836 4.796 3.960 -0.000 0.000 0.174 65 G C 0.748 175.650 174.900 0.004 0.000 1.385 65 G CA 0.499 45.593 45.100 -0.011 0.000 0.979 65 G HN 1.478 nan 8.290 nan 0.000 0.610 66 A N -0.641 122.183 122.820 0.007 0.000 2.296 66 A HA 0.560 4.880 4.320 -0.000 0.000 0.264 66 A C 0.210 177.829 177.584 0.059 0.000 1.097 66 A CA -0.216 51.838 52.037 0.028 0.000 0.811 66 A CB 0.171 19.185 19.000 0.023 0.000 1.072 66 A HN 0.465 nan 8.150 nan 0.000 0.495 67 K N 0.047 120.510 120.400 0.105 0.000 2.270 67 K HA 0.436 4.756 4.320 -0.000 0.000 0.276 67 K C -1.094 175.623 176.600 0.194 0.000 1.023 67 K CA 0.401 56.805 56.287 0.195 0.000 0.955 67 K CB 0.737 33.373 32.500 0.226 0.000 0.975 67 K HN 0.504 nan 8.250 nan 0.000 0.471 68 I N 3.556 124.204 120.570 0.130 0.000 2.382 68 I HA 0.229 4.399 4.170 -0.000 0.000 0.286 68 I C -0.895 175.232 176.117 0.018 0.000 1.002 68 I CA -0.842 60.503 61.300 0.075 0.000 1.135 68 I CB 0.616 38.603 38.000 -0.021 0.000 1.288 68 I HN 0.439 nan 8.210 nan 0.000 0.448 69 Y N 6.056 126.407 120.300 0.085 0.000 2.420 69 Y HA 0.643 5.193 4.550 -0.000 0.000 0.334 69 Y C -0.220 175.724 175.900 0.074 0.000 1.094 69 Y CA -0.733 57.418 58.100 0.085 0.000 1.126 69 Y CB 1.789 40.297 38.460 0.080 0.000 1.217 69 Y HN 0.295 nan 8.280 nan 0.000 0.462 70 L N 3.534 124.906 121.223 0.247 0.000 2.349 70 L HA 0.458 4.798 4.340 -0.000 0.000 0.278 70 L C -0.394 176.597 176.870 0.201 0.000 0.996 70 L CA -1.231 53.729 54.840 0.200 0.000 0.825 70 L CB 1.429 43.606 42.059 0.196 0.000 1.243 70 L HN 0.340 nan 8.230 nan 0.000 0.412 71 K N 3.991 124.481 120.400 0.150 0.000 2.292 71 K HA 0.159 4.479 4.320 -0.000 0.000 0.290 71 K C 0.033 176.696 176.600 0.104 0.000 1.083 71 K CA -0.374 55.992 56.287 0.132 0.000 0.918 71 K CB 0.565 33.133 32.500 0.113 0.000 1.089 71 K HN 0.381 nan 8.250 nan 0.000 0.473 72 R N 3.610 124.173 120.500 0.105 0.000 4.559 72 R HA -0.001 4.339 4.340 -0.000 0.000 0.177 72 R C 0.390 176.722 176.300 0.054 0.000 1.875 72 R CA -0.066 56.074 56.100 0.067 0.000 1.509 72 R CB -0.095 30.236 30.300 0.052 0.000 1.395 72 R HN 0.444 nan 8.270 nan 0.000 0.830 73 E N 1.003 121.238 120.200 0.059 0.000 2.478 73 E HA -0.126 4.224 4.350 -0.000 0.000 0.198 73 E C 1.057 177.689 176.600 0.053 0.000 1.046 73 E CA 0.588 57.028 56.400 0.068 0.000 0.870 73 E CB 0.158 29.911 29.700 0.088 0.000 0.818 73 E HN 0.525 nan 8.360 nan 0.000 0.527 74 D N -0.003 120.416 120.400 0.033 0.000 2.350 74 D HA -0.154 4.486 4.640 -0.000 0.000 0.216 74 D C 1.580 177.877 176.300 -0.004 0.000 0.968 74 D CA 0.396 54.404 54.000 0.013 0.000 0.894 74 D CB -0.146 40.650 40.800 -0.006 0.000 0.909 74 D HN 0.263 nan 8.370 nan 0.000 0.520 75 L N 1.051 122.273 121.223 -0.001 0.000 2.585 75 L HA 0.113 4.453 4.340 -0.000 0.000 0.226 75 L C 1.119 177.982 176.870 -0.011 0.000 1.113 75 L CA -0.267 54.565 54.840 -0.013 0.000 0.876 75 L CB 0.473 42.523 42.059 -0.014 0.000 1.072 75 L HN -0.049 nan 8.230 nan 0.000 0.468 76 V N -2.392 117.523 119.914 0.002 0.000 2.963 76 V HA 0.006 4.126 4.120 -0.000 0.000 0.306 76 V C 0.606 176.684 176.094 -0.026 0.000 1.077 76 V CA -0.576 61.723 62.300 -0.002 0.000 1.124 76 V CB 0.315 32.149 31.823 0.019 0.000 0.987 76 V HN 0.236 nan 8.190 nan 0.000 0.487 77 H N 3.425 122.377 119.070 -0.197 0.000 3.157 77 H HA 0.294 4.850 4.556 -0.000 0.000 0.299 77 H C 1.340 176.514 175.328 -0.256 0.000 0.961 77 H CA 0.949 56.808 56.048 -0.315 0.000 1.428 77 H CB 0.222 29.614 29.762 -0.616 0.000 1.459 77 H HN 1.367 nan 8.280 nan 0.000 0.566 78 G N 2.766 111.324 108.800 -0.403 0.000 2.307 78 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.210 78 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.210 78 G C 0.992 175.795 174.900 -0.162 0.000 1.005 78 G CA 0.329 45.215 45.100 -0.357 0.000 0.634 78 G HN 1.605 nan 8.290 nan 0.000 0.496 79 G N -0.651 108.088 108.800 -0.101 0.000 2.157 79 G HA2 0.382 4.342 3.960 -0.000 0.000 0.248 79 G HA3 0.382 4.342 3.960 -0.000 0.000 0.248 79 G C 0.534 175.427 174.900 -0.012 0.000 0.979 79 G CA 1.123 46.195 45.100 -0.047 0.000 0.650 79 G HN 2.540 nan 8.290 nan 0.000 0.529 80 A N -0.828 121.984 122.820 -0.013 0.000 2.604 80 A HA 0.708 5.028 4.320 -0.000 0.000 0.295 80 A C 0.819 178.427 177.584 0.039 0.000 1.067 80 A CA 0.541 52.609 52.037 0.051 0.000 0.683 80 A CB 0.224 19.237 19.000 0.022 0.000 1.281 80 A HN 1.191 nan 8.150 nan 0.000 0.407 81 H N 0.964 120.037 119.070 0.005 0.000 2.489 81 H HA -0.104 4.452 4.556 -0.000 0.000 0.295 81 H C 1.030 176.373 175.328 0.024 0.000 1.082 81 H CA 1.813 57.873 56.048 0.019 0.000 1.295 81 H CB -0.246 29.529 29.762 0.022 0.000 1.380 81 H HN 0.735 nan 8.280 nan 0.000 0.548 82 K N 0.286 120.260 120.400 -0.711 0.000 2.173 82 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 82 K C 2.092 178.594 176.600 -0.163 0.000 1.046 82 K CA 1.955 57.966 56.287 -0.461 0.000 0.929 82 K CB -0.099 32.216 32.500 -0.307 0.000 0.720 82 K HN 0.339 nan 8.250 nan 0.000 0.453 83 T N 1.390 115.881 114.554 -0.104 0.000 2.803 83 T HA -0.107 4.243 4.350 -0.000 0.000 0.269 83 T C 1.441 176.153 174.700 0.020 0.000 1.052 83 T CA 1.160 63.248 62.100 -0.020 0.000 1.136 83 T CB -0.212 68.646 68.868 -0.018 0.000 0.864 83 T HN 0.264 nan 8.240 nan 0.000 0.467 84 N N 1.713 120.425 118.700 0.019 0.000 2.058 84 N HA -0.108 4.632 4.740 -0.000 0.000 0.191 84 N C 1.900 177.402 175.510 -0.013 0.000 1.037 84 N CA 1.317 54.391 53.050 0.041 0.000 0.848 84 N CB -0.646 37.899 38.487 0.097 0.000 1.021 84 N HN 0.390 nan 8.380 nan 0.000 0.422 85 N N 1.009 119.719 118.700 0.016 0.000 2.188 85 N HA -0.053 4.687 4.740 -0.000 0.000 0.184 85 N C 1.552 177.030 175.510 -0.053 0.000 1.018 85 N CA 1.391 54.464 53.050 0.038 0.000 0.858 85 N CB -0.230 38.309 38.487 0.086 0.000 0.989 85 N HN 0.219 nan 8.380 nan 0.000 0.426 86 A N 0.877 123.674 122.820 -0.039 0.000 1.851 86 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 86 A C 2.341 179.844 177.584 -0.135 0.000 1.195 86 A CA 1.567 53.570 52.037 -0.056 0.000 0.622 86 A CB -1.010 17.961 19.000 -0.049 0.000 0.831 86 A HN 0.398 nan 8.150 nan 0.000 0.444 87 I N -0.273 120.210 120.570 -0.144 0.000 2.163 87 I HA -0.259 3.911 4.170 -0.000 0.000 0.243 87 I C 2.723 178.613 176.117 -0.378 0.000 1.085 87 I CA 1.211 62.372 61.300 -0.232 0.000 1.347 87 I CB -0.837 37.086 38.000 -0.129 0.000 1.044 87 I HN 0.430 nan 8.210 nan 0.000 0.408 88 G N 0.047 108.469 108.800 -0.629 0.000 2.545 88 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.217 88 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.217 88 G C 1.540 175.961 174.900 -0.798 0.000 1.218 88 G CA 0.628 44.885 45.100 -1.406 0.000 0.787 88 G HN 0.405 nan 8.290 nan 0.000 0.571 89 Q N 0.147 119.716 119.800 -0.384 0.000 2.124 89 Q HA -0.029 4.311 4.340 -0.000 0.000 0.202 89 Q C 3.014 178.982 176.000 -0.052 0.000 0.977 89 Q CA 1.143 56.968 55.803 0.037 0.000 0.850 89 Q CB -0.255 28.625 28.738 0.237 0.000 0.901 89 Q HN 0.494 nan 8.270 nan 0.000 0.429 90 A N 0.767 123.536 122.820 -0.085 0.000 1.898 90 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 90 A C 2.023 179.563 177.584 -0.072 0.000 1.181 90 A CA 1.065 53.058 52.037 -0.073 0.000 0.620 90 A CB -0.573 18.346 19.000 -0.134 0.000 0.819 90 A HN 0.329 nan 8.150 nan 0.000 0.442 91 L N -0.695 120.468 121.223 -0.100 0.000 2.046 91 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 91 L C 2.270 179.249 176.870 0.181 0.000 1.077 91 L CA 1.965 56.807 54.840 0.003 0.000 0.747 91 L CB -0.608 41.367 42.059 -0.139 0.000 0.896 91 L HN 0.389 nan 8.230 nan 0.000 0.432 92 L N -0.148 121.181 121.223 0.178 0.000 2.046 92 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 92 L C 2.474 179.313 176.870 -0.052 0.000 1.077 92 L CA 2.135 56.977 54.840 0.004 0.000 0.747 92 L CB -1.169 40.932 42.059 0.070 0.000 0.896 92 L HN 0.262 nan 8.230 nan 0.000 0.432 93 A N -0.727 122.031 122.820 -0.104 0.000 1.933 93 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 93 A C 2.473 180.088 177.584 0.052 0.000 1.175 93 A CA 1.944 53.930 52.037 -0.085 0.000 0.628 93 A CB -0.603 18.344 19.000 -0.088 0.000 0.814 93 A HN 0.523 nan 8.150 nan 0.000 0.444 94 K N -1.548 118.902 120.400 0.084 0.000 2.025 94 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 94 K C 1.614 178.287 176.600 0.120 0.000 1.049 94 K CA 1.415 57.766 56.287 0.108 0.000 0.933 94 K CB -0.291 32.281 32.500 0.121 0.000 0.714 94 K HN 0.358 nan 8.250 nan 0.000 0.438 95 F N 1.120 120.977 119.950 -0.156 0.000 2.216 95 F HA -0.105 4.422 4.527 -0.000 0.000 0.300 95 F C 2.097 177.769 175.800 -0.213 0.000 1.085 95 F CA 1.105 58.899 58.000 -0.342 0.000 1.326 95 F CB -0.203 38.239 39.000 -0.930 0.000 1.027 95 F HN 0.039 nan 8.300 nan 0.000 0.497 96 M N -0.904 118.751 119.600 0.092 0.000 2.630 96 M HA 0.105 4.585 4.480 -0.000 0.000 0.254 96 M C 1.665 178.062 176.300 0.161 0.000 1.092 96 M CA 1.146 56.569 55.300 0.206 0.000 1.087 96 M CB -0.660 32.056 32.600 0.194 0.000 1.453 96 M HN 0.319 nan 8.290 nan 0.000 0.509 97 G N 1.052 109.916 108.800 0.106 0.000 2.132 97 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.234 97 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.234 97 G C 0.005 174.974 174.900 0.114 0.000 0.989 97 G CA -0.150 45.003 45.100 0.087 0.000 0.676 97 G HN 0.292 nan 8.290 nan 0.000 0.522 98 K N 0.054 120.536 120.400 0.136 0.000 2.138 98 K HA 0.630 4.950 4.320 -0.000 0.000 0.251 98 K C 1.472 178.160 176.600 0.148 0.000 1.015 98 K CA 0.413 56.803 56.287 0.172 0.000 0.917 98 K CB 1.075 33.696 32.500 0.200 0.000 1.021 98 K HN 0.536 nan 8.250 nan 0.000 0.485 99 T N -2.582 112.084 114.554 0.185 0.000 3.041 99 T HA 0.174 4.524 4.350 -0.000 0.000 0.276 99 T C 0.366 175.157 174.700 0.151 0.000 0.948 99 T CA -0.359 61.834 62.100 0.155 0.000 0.885 99 T CB 0.419 69.392 68.868 0.174 0.000 1.175 99 T HN 0.518 nan 8.240 nan 0.000 0.529 100 R N 0.596 121.188 120.500 0.155 0.000 2.673 100 R HA 0.735 5.075 4.340 -0.000 0.000 0.281 100 R C -1.862 174.496 176.300 0.097 0.000 0.991 100 R CA -0.890 55.275 56.100 0.109 0.000 0.896 100 R CB 1.504 31.867 30.300 0.106 0.000 1.201 100 R HN 0.236 nan 8.270 nan 0.000 0.457 101 L N 6.082 127.347 121.223 0.070 0.000 2.346 101 L HA 0.631 4.971 4.340 -0.000 0.000 0.276 101 L C -0.308 176.584 176.870 0.036 0.000 1.006 101 L CA -1.037 53.844 54.840 0.068 0.000 0.817 101 L CB 1.900 43.982 42.059 0.039 0.000 1.272 101 L HN 0.637 nan 8.230 nan 0.000 0.421 102 I N 0.348 120.945 120.570 0.045 0.000 2.730 102 I HA 1.022 5.192 4.170 -0.000 0.000 0.298 102 I C -0.809 175.379 176.117 0.119 0.000 1.089 102 I CA -0.513 60.840 61.300 0.090 0.000 1.041 102 I CB 2.290 40.400 38.000 0.184 0.000 1.235 102 I HN 0.647 nan 8.210 nan 0.000 0.423 103 A N 3.594 126.499 122.820 0.141 0.000 2.586 103 A HA 0.732 5.052 4.320 -0.000 0.000 0.290 103 A C -1.569 176.137 177.584 0.204 0.000 1.086 103 A CA -0.577 51.544 52.037 0.141 0.000 0.665 103 A CB 1.737 20.715 19.000 -0.036 0.000 1.279 103 A HN 0.892 nan 8.150 nan 0.000 0.423 104 E N 0.252 120.574 120.200 0.203 0.000 2.299 104 E HA 0.796 5.146 4.350 -0.000 0.000 0.265 104 E C -1.190 175.484 176.600 0.122 0.000 0.911 104 E CA -0.651 55.856 56.400 0.178 0.000 0.789 104 E CB 2.118 31.919 29.700 0.168 0.000 1.246 104 E HN 0.694 nan 8.360 nan 0.000 0.427 105 T N -0.012 114.593 114.554 0.084 0.000 2.932 105 T HA 0.570 4.920 4.350 -0.000 0.000 0.318 105 T C 0.009 174.732 174.700 0.039 0.000 1.265 105 T CA 0.085 62.220 62.100 0.058 0.000 1.036 105 T CB 1.383 70.276 68.868 0.042 0.000 1.209 105 T HN 0.546 nan 8.240 nan 0.000 0.484 106 G N 1.367 110.181 108.800 0.024 0.000 2.728 106 G HA2 0.416 4.376 3.960 -0.000 0.000 0.223 106 G HA3 0.416 4.376 3.960 -0.000 0.000 0.223 106 G C 1.700 176.612 174.900 0.019 0.000 1.379 106 G CA 0.714 45.828 45.100 0.022 0.000 0.870 106 G HN 0.924 nan 8.290 nan 0.000 0.591 107 A N -0.518 122.309 122.820 0.013 0.000 1.972 107 A HA 0.359 4.679 4.320 -0.000 0.000 0.219 107 A C 2.140 179.730 177.584 0.010 0.000 1.169 107 A CA 2.214 54.257 52.037 0.011 0.000 0.635 107 A CB -0.636 18.368 19.000 0.007 0.000 0.810 107 A HN 1.897 nan 8.150 nan 0.000 0.446 108 G N -2.459 106.347 108.800 0.010 0.000 2.211 108 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.201 108 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.201 108 G C 0.866 175.761 174.900 -0.009 0.000 0.997 108 G CA 0.661 45.762 45.100 0.002 0.000 0.652 108 G HN 0.435 nan 8.290 nan 0.000 0.500 109 Q N -0.733 119.067 119.800 -0.000 0.000 2.020 109 Q HA -0.086 4.254 4.340 -0.000 0.000 0.202 109 Q C 2.063 178.059 176.000 -0.007 0.000 0.982 109 Q CA 1.962 57.759 55.803 -0.010 0.000 0.838 109 Q CB -0.215 28.520 28.738 -0.004 0.000 0.899 109 Q HN 0.709 nan 8.270 nan 0.000 0.423 110 H N -0.348 118.668 119.070 -0.090 0.000 2.387 110 H HA -0.050 4.506 4.556 -0.000 0.000 0.299 110 H C 1.856 177.130 175.328 -0.091 0.000 1.090 110 H CA 1.763 57.746 56.048 -0.109 0.000 1.332 110 H CB -0.549 29.138 29.762 -0.126 0.000 1.386 110 H HN 0.303 nan 8.280 nan 0.000 0.516 111 G N -0.015 108.712 108.800 -0.122 0.000 2.491 111 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.218 111 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.218 111 G C 1.885 176.680 174.900 -0.174 0.000 1.180 111 G CA 1.537 46.539 45.100 -0.163 0.000 0.774 111 G HN 0.388 nan 8.290 nan 0.000 0.562 112 V N 1.644 121.484 119.914 -0.123 0.000 2.295 112 V HA -0.144 3.976 4.120 -0.000 0.000 0.246 112 V C 3.359 179.373 176.094 -0.134 0.000 1.049 112 V CA 2.105 64.337 62.300 -0.114 0.000 1.024 112 V CB -1.018 30.750 31.823 -0.092 0.000 0.648 112 V HN 0.513 nan 8.190 nan 0.000 0.447 113 A N -0.207 122.522 122.820 -0.152 0.000 1.883 113 A HA -0.273 4.047 4.320 -0.000 0.000 0.217 113 A C 2.409 179.900 177.584 -0.155 0.000 1.186 113 A CA 2.761 54.715 52.037 -0.138 0.000 0.624 113 A CB -1.127 17.801 19.000 -0.121 0.000 0.822 113 A HN 0.509 nan 8.150 nan 0.000 0.444 114 T N 0.276 114.659 114.554 -0.285 0.000 2.708 114 T HA -0.051 4.299 4.350 -0.000 0.000 0.266 114 T C 2.247 176.855 174.700 -0.154 0.000 1.037 114 T CA 1.798 63.739 62.100 -0.266 0.000 1.146 114 T CB -0.572 68.058 68.868 -0.395 0.000 0.865 114 T HN 0.641 nan 8.240 nan 0.000 0.435 115 A N 1.682 124.417 122.820 -0.141 0.000 1.917 115 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 115 A C 2.350 179.905 177.584 -0.049 0.000 1.182 115 A CA 1.916 53.897 52.037 -0.092 0.000 0.633 115 A CB -0.755 18.190 19.000 -0.092 0.000 0.819 115 A HN 0.524 nan 8.150 nan 0.000 0.448 116 M N -0.617 118.975 119.600 -0.013 0.000 2.086 116 M HA -0.114 4.366 4.480 -0.000 0.000 0.261 116 M C 2.552 178.910 176.300 0.097 0.000 1.067 116 M CA 1.525 56.896 55.300 0.118 0.000 1.116 116 M CB -0.559 32.155 32.600 0.190 0.000 1.348 116 M HN 0.442 nan 8.290 nan 0.000 0.407 117 A N 0.887 123.703 122.820 -0.008 0.000 1.898 117 A HA -0.012 4.308 4.320 -0.000 0.000 0.216 117 A C 2.411 179.853 177.584 -0.236 0.000 1.181 117 A CA 1.863 53.773 52.037 -0.212 0.000 0.620 117 A CB -1.548 17.352 19.000 -0.167 0.000 0.819 117 A HN 0.549 nan 8.150 nan 0.000 0.442 118 G N -0.415 108.302 108.800 -0.138 0.000 2.440 118 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.218 118 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.218 118 G C 1.750 176.581 174.900 -0.115 0.000 1.154 118 G CA 1.529 46.562 45.100 -0.112 0.000 0.767 118 G HN 0.792 nan 8.290 nan 0.000 0.552 119 A N 0.551 123.317 122.820 -0.089 0.000 1.877 119 A HA 0.043 4.363 4.320 -0.000 0.000 0.216 119 A C 2.375 179.888 177.584 -0.119 0.000 1.186 119 A CA 1.755 53.755 52.037 -0.063 0.000 0.620 119 A CB -0.513 18.486 19.000 -0.001 0.000 0.822 119 A HN 0.536 nan 8.150 nan 0.000 0.443 120 L N -0.319 120.762 121.223 -0.237 0.000 2.012 120 L HA -0.087 4.253 4.340 -0.000 0.000 0.210 120 L C 1.840 178.472 176.870 -0.397 0.000 1.073 120 L CA 1.899 56.467 54.840 -0.454 0.000 0.748 120 L CB -0.323 41.076 42.059 -1.100 0.000 0.891 120 L HN 0.377 nan 8.230 nan 0.000 0.431 121 L N -0.152 120.847 121.223 -0.373 0.000 2.611 121 L HA 0.289 4.629 4.340 -0.000 0.000 0.229 121 L C 1.076 177.864 176.870 -0.138 0.000 1.137 121 L CA 0.291 54.967 54.840 -0.274 0.000 0.901 121 L CB -0.932 40.958 42.059 -0.281 0.000 1.098 121 L HN 0.548 nan 8.230 nan 0.000 0.456 122 G N 1.425 110.157 108.800 -0.113 0.000 2.351 122 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.297 122 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.297 122 G C -0.126 174.753 174.900 -0.036 0.000 1.054 122 G CA 0.187 45.251 45.100 -0.059 0.000 1.123 122 G HN 0.265 nan 8.290 nan 0.000 0.512 123 M N -0.522 119.056 119.600 -0.037 0.000 2.591 123 M HA 0.441 4.921 4.480 -0.000 0.000 0.306 123 M C 0.396 176.697 176.300 0.001 0.000 1.190 123 M CA -0.966 54.331 55.300 -0.005 0.000 0.889 123 M CB 2.169 34.767 32.600 -0.003 0.000 1.728 123 M HN 0.111 nan 8.290 nan 0.000 0.458 124 K N 1.684 122.101 120.400 0.029 0.000 2.350 124 K HA 0.450 4.770 4.320 -0.000 0.000 0.279 124 K C -1.517 175.091 176.600 0.013 0.000 1.027 124 K CA -0.097 56.206 56.287 0.027 0.000 0.969 124 K CB 0.744 33.281 32.500 0.062 0.000 0.954 124 K HN 0.509 nan 8.250 nan 0.000 0.474 125 V N 4.477 124.383 119.914 -0.013 0.000 2.443 125 V HA 0.195 4.315 4.120 -0.000 0.000 0.293 125 V C -1.043 175.017 176.094 -0.058 0.000 1.021 125 V CA -0.946 61.333 62.300 -0.034 0.000 0.848 125 V CB 1.792 33.582 31.823 -0.055 0.000 0.998 125 V HN 0.746 nan 8.190 nan 0.000 0.424 126 D N 4.844 125.201 120.400 -0.071 0.000 2.408 126 D HA 0.600 5.240 4.640 -0.000 0.000 0.243 126 D C -0.560 175.616 176.300 -0.206 0.000 1.075 126 D CA -0.057 53.850 54.000 -0.155 0.000 0.832 126 D CB 2.498 43.199 40.800 -0.165 0.000 1.162 126 D HN 0.345 nan 8.370 nan 0.000 0.515 127 I N 2.555 122.977 120.570 -0.246 0.000 2.406 127 I HA 0.232 4.402 4.170 -0.000 0.000 0.290 127 I C -0.600 175.360 176.117 -0.260 0.000 0.999 127 I CA -0.879 60.310 61.300 -0.184 0.000 1.124 127 I CB 1.133 39.068 38.000 -0.107 0.000 1.289 127 I HN 0.176 nan 8.210 nan 0.000 0.441 128 Y N 6.691 126.999 120.300 0.012 0.000 2.316 128 Y HA 0.540 5.090 4.550 -0.000 0.000 0.331 128 Y C 0.252 176.162 175.900 0.015 0.000 1.083 128 Y CA -0.177 57.933 58.100 0.016 0.000 1.206 128 Y CB 1.357 39.829 38.460 0.020 0.000 1.195 128 Y HN 0.449 nan 8.280 nan 0.000 0.497 129 M N 2.273 121.963 119.600 0.150 0.000 2.322 129 M HA 0.492 4.972 4.480 -0.000 0.000 0.285 129 M C -0.464 175.887 176.300 0.085 0.000 1.119 129 M CA -0.576 54.780 55.300 0.092 0.000 0.953 129 M CB 1.505 34.133 32.600 0.046 0.000 1.701 129 M HN 0.782 nan 8.290 nan 0.000 0.479 130 G N 2.051 110.894 108.800 0.071 0.000 2.353 130 G HA2 0.370 4.330 3.960 -0.000 0.000 0.239 130 G HA3 0.370 4.330 3.960 -0.000 0.000 0.239 130 G C 0.810 175.738 174.900 0.048 0.000 1.295 130 G CA 0.276 45.412 45.100 0.059 0.000 0.884 130 G HN 1.068 nan 8.290 nan 0.000 0.537 131 A N 1.859 124.706 122.820 0.045 0.000 1.986 131 A HA -0.099 4.221 4.320 -0.000 0.000 0.220 131 A C 2.206 179.808 177.584 0.029 0.000 1.171 131 A CA 1.876 53.935 52.037 0.036 0.000 0.640 131 A CB -0.242 18.778 19.000 0.033 0.000 0.811 131 A HN 0.674 nan 8.150 nan 0.000 0.451 132 E N 0.381 120.599 120.200 0.030 0.000 2.023 132 E HA -0.195 4.155 4.350 -0.000 0.000 0.196 132 E C 1.558 178.173 176.600 0.025 0.000 1.003 132 E CA 1.563 57.978 56.400 0.026 0.000 0.809 132 E CB -0.429 29.287 29.700 0.027 0.000 0.755 132 E HN 0.616 nan 8.360 nan 0.000 0.449 133 D N 0.347 120.765 120.400 0.029 0.000 2.178 133 D HA -0.109 4.531 4.640 -0.000 0.000 0.201 133 D C 2.135 178.450 176.300 0.025 0.000 0.980 133 D CA 0.616 54.632 54.000 0.027 0.000 0.842 133 D CB -0.064 40.754 40.800 0.030 0.000 0.948 133 D HN 0.020 nan 8.370 nan 0.000 0.472 134 V N 1.511 121.441 119.914 0.027 0.000 2.332 134 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 134 V C 2.316 178.423 176.094 0.022 0.000 1.055 134 V CA 1.670 63.986 62.300 0.025 0.000 1.038 134 V CB -0.480 31.358 31.823 0.026 0.000 0.651 134 V HN 0.190 nan 8.190 nan 0.000 0.450 135 E N -0.173 120.039 120.200 0.020 0.000 2.047 135 E HA -0.165 4.185 4.350 -0.000 0.000 0.191 135 E C 2.483 179.091 176.600 0.013 0.000 0.987 135 E CA 0.896 57.305 56.400 0.015 0.000 0.799 135 E CB -0.167 29.541 29.700 0.013 0.000 0.752 135 E HN 0.484 nan 8.360 nan 0.000 0.449 136 R N 0.504 121.013 120.500 0.015 0.000 2.148 136 R HA -0.047 4.293 4.340 -0.000 0.000 0.227 136 R C 0.894 177.203 176.300 0.015 0.000 1.103 136 R CA 0.747 56.855 56.100 0.014 0.000 0.983 136 R CB -0.007 30.302 30.300 0.016 0.000 0.874 136 R HN 0.197 nan 8.270 nan 0.000 0.451 137 Q N 0.998 120.810 119.800 0.019 0.000 2.341 137 Q HA 0.119 4.459 4.340 -0.000 0.000 0.325 137 Q C 1.009 177.028 176.000 0.031 0.000 0.920 137 Q CA -0.123 55.693 55.803 0.022 0.000 1.065 137 Q CB 1.105 29.856 28.738 0.022 0.000 1.218 137 Q HN 0.230 nan 8.270 nan 0.000 0.434 138 K N 0.732 121.147 120.400 0.025 0.000 2.044 138 K HA -0.271 4.049 4.320 -0.000 0.000 0.224 138 K C 1.520 178.159 176.600 0.065 0.000 1.056 138 K CA 1.815 58.118 56.287 0.027 0.000 0.962 138 K CB 0.135 32.634 32.500 -0.001 0.000 0.730 138 K HN 0.149 nan 8.250 nan 0.000 0.453 139 M N 1.344 120.982 119.600 0.063 0.000 2.213 139 M HA -0.097 4.383 4.480 -0.000 0.000 0.263 139 M C 1.517 177.894 176.300 0.129 0.000 1.062 139 M CA 1.639 57.008 55.300 0.116 0.000 1.105 139 M CB -0.497 32.149 32.600 0.078 0.000 1.385 139 M HN 0.298 nan 8.290 nan 0.000 0.417 140 N N -1.222 117.521 118.700 0.071 0.000 2.216 140 N HA -0.107 4.633 4.740 -0.000 0.000 0.183 140 N C 1.555 177.090 175.510 0.041 0.000 1.017 140 N CA 0.984 54.058 53.050 0.040 0.000 0.861 140 N CB 0.171 38.668 38.487 0.017 0.000 0.986 140 N HN 0.125 nan 8.380 nan 0.000 0.428 141 V N 0.967 120.919 119.914 0.063 0.000 2.295 141 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 141 V C 1.877 178.030 176.094 0.098 0.000 1.049 141 V CA 1.494 63.830 62.300 0.060 0.000 1.024 141 V CB -0.638 31.224 31.823 0.065 0.000 0.648 141 V HN 0.301 nan 8.190 nan 0.000 0.447 142 F N 1.077 121.018 119.950 -0.016 0.000 2.126 142 F HA -0.169 4.358 4.527 -0.000 0.000 0.299 142 F C 2.545 178.336 175.800 -0.015 0.000 1.096 142 F CA 1.884 59.875 58.000 -0.014 0.000 1.255 142 F CB -0.434 38.560 39.000 -0.010 0.000 0.997 142 F HN -0.054 nan 8.300 nan 0.000 0.479 143 R N -0.328 120.116 120.500 -0.094 0.000 2.073 143 R HA -0.189 4.151 4.340 -0.000 0.000 0.234 143 R C 2.381 178.573 176.300 -0.181 0.000 1.134 143 R CA 2.060 58.047 56.100 -0.188 0.000 0.952 143 R CB -0.319 29.939 30.300 -0.070 0.000 0.850 143 R HN 0.329 nan 8.270 nan 0.000 0.433 144 M N 0.088 119.622 119.600 -0.109 0.000 2.117 144 M HA -0.201 4.279 4.480 -0.000 0.000 0.262 144 M C 2.062 178.296 176.300 -0.111 0.000 1.065 144 M CA 1.767 57.008 55.300 -0.097 0.000 1.114 144 M CB -0.143 32.415 32.600 -0.069 0.000 1.361 144 M HN 0.054 nan 8.290 nan 0.000 0.408 145 K N 0.429 120.758 120.400 -0.118 0.000 2.057 145 K HA -0.076 4.244 4.320 -0.000 0.000 0.206 145 K C 1.881 178.379 176.600 -0.170 0.000 1.050 145 K CA 1.076 57.297 56.287 -0.109 0.000 0.935 145 K CB -0.265 32.207 32.500 -0.047 0.000 0.715 145 K HN 0.300 nan 8.250 nan 0.000 0.439 146 L N 0.925 121.959 121.223 -0.315 0.000 2.079 146 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 146 L C 1.942 178.714 176.870 -0.163 0.000 1.081 146 L CA 1.058 55.710 54.840 -0.313 0.000 0.752 146 L CB -0.258 41.520 42.059 -0.470 0.000 0.896 146 L HN 0.188 nan 8.230 nan 0.000 0.433 147 L N -0.602 120.540 121.223 -0.135 0.000 2.650 147 L HA 0.065 4.405 4.340 -0.000 0.000 0.235 147 L C 1.537 178.373 176.870 -0.056 0.000 1.149 147 L CA 0.586 55.383 54.840 -0.072 0.000 0.887 147 L CB -0.510 41.513 42.059 -0.061 0.000 1.021 147 L HN 0.497 nan 8.230 nan 0.000 0.441 148 G N -0.388 108.372 108.800 -0.066 0.000 2.176 148 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.253 148 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.253 148 G C 0.400 175.272 174.900 -0.047 0.000 0.979 148 G CA 0.042 45.113 45.100 -0.048 0.000 0.641 148 G HN 0.518 nan 8.290 nan 0.000 0.530 149 A N 0.371 123.156 122.820 -0.059 0.000 2.304 149 A HA 0.646 4.966 4.320 -0.000 0.000 0.271 149 A C 0.380 177.927 177.584 -0.062 0.000 1.091 149 A CA 0.170 52.170 52.037 -0.062 0.000 0.812 149 A CB 0.324 19.279 19.000 -0.075 0.000 1.056 149 A HN 0.922 nan 8.150 nan 0.000 0.489 150 N N 1.190 119.849 118.700 -0.068 0.000 2.417 150 N HA 0.340 5.080 4.740 -0.000 0.000 0.274 150 N C -0.827 174.623 175.510 -0.100 0.000 0.987 150 N CA -0.488 52.522 53.050 -0.067 0.000 0.912 150 N CB 1.860 40.314 38.487 -0.055 0.000 1.177 150 N HN 0.500 nan 8.380 nan 0.000 0.490 151 V N 2.569 122.435 119.914 -0.080 0.000 2.432 151 V HA 0.375 4.495 4.120 -0.000 0.000 0.271 151 V C -0.058 175.978 176.094 -0.097 0.000 1.046 151 V CA -0.582 61.662 62.300 -0.092 0.000 0.945 151 V CB -0.248 31.547 31.823 -0.046 0.000 0.992 151 V HN 0.575 nan 8.190 nan 0.000 0.471 152 I N 9.094 129.561 120.570 -0.171 0.000 2.291 152 I HA 0.386 4.556 4.170 -0.000 0.000 0.290 152 I C -2.263 173.842 176.117 -0.020 0.000 1.050 152 I CA -1.906 59.308 61.300 -0.143 0.000 1.245 152 I CB 1.403 39.184 38.000 -0.364 0.000 1.405 152 I HN 0.497 nan 8.210 nan 0.000 0.478 153 P HA 0.091 nan 4.420 nan 0.000 0.281 153 P C -0.600 176.752 177.300 0.087 0.000 1.252 153 P CA -0.270 62.861 63.100 0.052 0.000 0.778 153 P CB 1.058 32.779 31.700 0.035 0.000 0.895 154 V N 1.382 121.357 119.914 0.102 0.000 2.435 154 V HA 0.471 4.591 4.120 -0.000 0.000 0.290 154 V C 0.146 176.278 176.094 0.064 0.000 1.030 154 V CA -0.252 62.108 62.300 0.100 0.000 0.881 154 V CB 1.496 33.387 31.823 0.113 0.000 0.983 154 V HN 0.331 nan 8.190 nan 0.000 0.445 155 N N 2.789 121.520 118.700 0.052 0.000 2.205 155 N HA 0.115 4.855 4.740 -0.000 0.000 0.201 155 N C 0.704 176.233 175.510 0.032 0.000 1.128 155 N CA 0.425 53.498 53.050 0.039 0.000 0.867 155 N CB 0.466 38.974 38.487 0.034 0.000 0.996 155 N HN 0.917 nan 8.380 nan 0.000 0.503 156 S N 0.056 115.776 115.700 0.032 0.000 2.584 156 S HA 0.526 4.996 4.470 -0.000 0.000 0.270 156 S C 1.331 175.945 174.600 0.024 0.000 1.346 156 S CA -0.069 58.146 58.200 0.025 0.000 1.018 156 S CB 0.546 63.757 63.200 0.020 0.000 0.899 156 S HN 0.433 nan 8.310 nan 0.000 0.542 157 G N 1.961 110.773 108.800 0.020 0.000 2.594 157 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.297 157 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.297 157 G C 0.913 175.827 174.900 0.023 0.000 1.273 157 G CA 1.039 46.152 45.100 0.021 0.000 0.974 157 G HN 2.151 nan 8.290 nan 0.000 0.552 158 S N 0.789 116.503 115.700 0.025 0.000 2.603 158 S HA 0.112 4.582 4.470 -0.000 0.000 0.229 158 S C 1.270 175.886 174.600 0.028 0.000 0.972 158 S CA 1.321 59.536 58.200 0.025 0.000 0.935 158 S CB -0.233 62.983 63.200 0.027 0.000 0.769 158 S HN 1.357 nan 8.310 nan 0.000 0.536 159 R N 0.229 120.747 120.500 0.030 0.000 3.641 159 R HA -0.129 4.211 4.340 -0.000 0.000 0.286 159 R C -0.419 175.903 176.300 0.037 0.000 1.153 159 R CA 1.125 57.245 56.100 0.034 0.000 0.775 159 R CB -3.153 27.165 30.300 0.030 0.000 1.215 159 R HN 0.587 nan 8.270 nan 0.000 0.474 160 T N -0.475 114.101 114.554 0.037 0.000 2.768 160 T HA 0.373 4.723 4.350 -0.000 0.000 0.268 160 T C 1.376 176.102 174.700 0.043 0.000 0.969 160 T CA -0.592 61.532 62.100 0.039 0.000 1.008 160 T CB 0.755 69.645 68.868 0.038 0.000 1.371 160 T HN 0.057 nan 8.240 nan 0.000 0.587 161 L N 1.243 122.491 121.223 0.043 0.000 2.013 161 L HA -0.067 4.273 4.340 -0.000 0.000 0.212 161 L C 2.521 179.413 176.870 0.037 0.000 1.073 161 L CA 2.035 56.900 54.840 0.041 0.000 0.753 161 L CB -0.658 41.422 42.059 0.036 0.000 0.890 161 L HN 0.666 nan 8.230 nan 0.000 0.432 162 K N -0.691 119.736 120.400 0.045 0.000 2.044 162 K HA -0.233 4.087 4.320 -0.000 0.000 0.210 162 K C 1.773 178.393 176.600 0.033 0.000 1.049 162 K CA 2.091 58.407 56.287 0.050 0.000 0.927 162 K CB -0.270 32.272 32.500 0.070 0.000 0.713 162 K HN 0.521 nan 8.250 nan 0.000 0.443 163 D N -0.241 120.178 120.400 0.031 0.000 2.219 163 D HA -0.126 4.514 4.640 -0.000 0.000 0.205 163 D C 1.715 178.017 176.300 0.003 0.000 0.970 163 D CA 1.150 55.161 54.000 0.018 0.000 0.851 163 D CB 0.097 40.913 40.800 0.027 0.000 0.943 163 D HN 0.394 nan 8.370 nan 0.000 0.488 164 A N 1.083 123.917 122.820 0.025 0.000 1.929 164 A HA -0.063 4.257 4.320 -0.000 0.000 0.216 164 A C 2.297 179.866 177.584 -0.026 0.000 1.176 164 A CA 0.418 52.480 52.037 0.042 0.000 0.628 164 A CB -0.479 18.584 19.000 0.105 0.000 0.816 164 A HN 0.103 nan 8.150 nan 0.000 0.444 165 I N 0.249 120.811 120.570 -0.013 0.000 2.163 165 I HA -0.295 3.875 4.170 -0.000 0.000 0.243 165 I C 2.172 178.226 176.117 -0.105 0.000 1.085 165 I CA 1.304 62.585 61.300 -0.033 0.000 1.347 165 I CB -0.511 37.475 38.000 -0.023 0.000 1.044 165 I HN 0.354 nan 8.210 nan 0.000 0.408 166 N N 0.540 119.189 118.700 -0.084 0.000 2.166 166 N HA -0.179 4.561 4.740 -0.000 0.000 0.186 166 N C 1.754 177.147 175.510 -0.195 0.000 1.019 166 N CA 1.173 54.163 53.050 -0.101 0.000 0.856 166 N CB -0.199 38.258 38.487 -0.049 0.000 0.993 166 N HN 0.377 nan 8.380 nan 0.000 0.426 167 E N 1.117 121.151 120.200 -0.276 0.000 2.110 167 E HA -0.073 4.277 4.350 -0.000 0.000 0.193 167 E C 1.924 178.041 176.600 -0.804 0.000 0.988 167 E CA 0.612 56.716 56.400 -0.495 0.000 0.804 167 E CB -0.213 29.155 29.700 -0.553 0.000 0.745 167 E HN 0.313 nan 8.360 nan 0.000 0.458 168 A N 1.405 123.771 122.820 -0.757 0.000 1.858 168 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 168 A C 2.197 179.502 177.584 -0.464 0.000 1.190 168 A CA 1.025 52.714 52.037 -0.581 0.000 0.617 168 A CB -0.529 18.336 19.000 -0.224 0.000 0.827 168 A HN 0.142 nan 8.150 nan 0.000 0.443 169 L N -0.104 120.866 121.223 -0.421 0.000 1.989 169 L HA -0.172 4.168 4.340 -0.000 0.000 0.211 169 L C 2.625 179.427 176.870 -0.114 0.000 1.071 169 L CA 1.938 56.610 54.840 -0.281 0.000 0.749 169 L CB -1.467 40.495 42.059 -0.161 0.000 0.890 169 L HN 0.419 nan 8.230 nan 0.000 0.431 170 R N -0.533 119.889 120.500 -0.129 0.000 2.096 170 R HA -0.213 4.127 4.340 -0.000 0.000 0.240 170 R C 2.031 178.317 176.300 -0.024 0.000 1.139 170 R CA 1.589 57.649 56.100 -0.067 0.000 0.952 170 R CB -0.511 29.740 30.300 -0.082 0.000 0.854 170 R HN 0.432 nan 8.270 nan 0.000 0.436 171 D N 0.010 120.374 120.400 -0.060 0.000 2.106 171 D HA -0.225 4.415 4.640 -0.000 0.000 0.191 171 D C 1.681 178.066 176.300 0.142 0.000 0.997 171 D CA 1.161 55.188 54.000 0.046 0.000 0.834 171 D CB -0.201 40.645 40.800 0.076 0.000 0.956 171 D HN 0.199 nan 8.370 nan 0.000 0.448 172 W N 1.383 122.615 121.300 -0.113 0.000 2.335 172 W HA -0.193 4.467 4.660 -0.000 0.000 0.311 172 W C 2.440 179.010 176.519 0.084 0.000 1.213 172 W CA 1.271 58.585 57.345 -0.051 0.000 1.274 172 W CB -0.849 28.501 29.460 -0.184 0.000 1.148 172 W HN -0.143 nan 8.180 nan 0.000 0.498 173 V N 0.994 120.962 119.914 0.090 0.000 2.453 173 V HA -0.314 3.806 4.120 -0.000 0.000 0.252 173 V C 2.311 178.492 176.094 0.145 0.000 1.068 173 V CA 2.244 64.549 62.300 0.009 0.000 1.070 173 V CB -1.574 30.244 31.823 -0.008 0.000 0.664 173 V HN 0.299 nan 8.190 nan 0.000 0.461 174 A N -0.248 122.639 122.820 0.112 0.000 2.044 174 A HA -0.013 4.307 4.320 -0.000 0.000 0.213 174 A C 2.116 179.742 177.584 0.070 0.000 1.169 174 A CA 1.389 53.482 52.037 0.095 0.000 0.724 174 A CB -0.195 18.852 19.000 0.079 0.000 0.840 174 A HN 0.600 nan 8.150 nan 0.000 0.463 175 T N -3.312 111.276 114.554 0.056 0.000 3.084 175 T HA 0.155 4.505 4.350 -0.000 0.000 0.270 175 T C 1.161 175.733 174.700 -0.213 0.000 1.008 175 T CA 0.352 62.413 62.100 -0.065 0.000 0.900 175 T CB -0.909 67.844 68.868 -0.190 0.000 1.084 175 T HN 0.497 nan 8.240 nan 0.000 0.538 176 F N 1.683 121.515 119.950 -0.197 0.000 2.346 176 F HA 0.060 4.587 4.527 -0.000 0.000 0.301 176 F C 1.977 177.746 175.800 -0.051 0.000 1.070 176 F CA 0.897 58.738 58.000 -0.265 0.000 1.407 176 F CB -0.437 38.062 39.000 -0.834 0.000 1.072 176 F HN 0.160 nan 8.300 nan 0.000 0.543 177 E N 1.426 121.257 120.200 -0.615 0.000 2.110 177 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 177 E C 1.265 177.920 176.600 0.092 0.000 0.988 177 E CA 1.924 58.132 56.400 -0.320 0.000 0.804 177 E CB -0.372 29.164 29.700 -0.273 0.000 0.745 177 E HN 0.768 nan 8.360 nan 0.000 0.458 178 Y N -1.941 118.354 120.300 -0.007 0.000 2.626 178 Y HA 0.481 5.031 4.550 -0.000 0.000 0.248 178 Y C -0.138 175.858 175.900 0.160 0.000 1.147 178 Y CA -0.729 57.414 58.100 0.071 0.000 1.219 178 Y CB 0.031 38.511 38.460 0.033 0.000 1.279 178 Y HN -0.307 nan 8.280 nan 0.000 0.541 179 T N 1.121 115.556 114.554 -0.198 0.000 2.841 179 T HA 0.302 4.652 4.350 -0.000 0.000 0.283 179 T C -1.735 173.209 174.700 0.406 0.000 1.000 179 T CA -0.433 61.654 62.100 -0.021 0.000 0.977 179 T CB 1.433 70.182 68.868 -0.197 0.000 0.979 179 T HN 0.393 nan 8.240 nan 0.000 0.446 180 H N 1.525 120.743 119.070 0.247 0.000 2.457 180 H HA 0.504 5.060 4.556 -0.000 0.000 0.335 180 H C -1.536 173.820 175.328 0.047 0.000 1.115 180 H CA -0.844 55.371 56.048 0.278 0.000 1.219 180 H CB 0.703 30.581 29.762 0.194 0.000 1.471 180 H HN 0.570 nan 8.280 nan 0.000 0.491 181 Y N 6.340 125.904 120.300 -1.226 0.000 2.404 181 Y HA 0.286 4.836 4.550 -0.000 0.000 0.344 181 Y C -1.255 174.035 175.900 -1.018 0.000 0.970 181 Y CA -1.402 55.983 58.100 -1.191 0.000 1.180 181 Y CB 0.376 37.723 38.460 -1.855 0.000 1.138 181 Y HN 0.566 nan 8.280 nan 0.000 0.510 182 L N 8.579 129.381 121.223 -0.701 0.000 2.334 182 L HA 0.286 4.626 4.340 -0.000 0.000 0.286 182 L C -0.753 175.812 176.870 -0.509 0.000 1.108 182 L CA -0.430 54.175 54.840 -0.391 0.000 0.875 182 L CB -0.729 41.279 42.059 -0.086 0.000 1.246 182 L HN 0.473 nan 8.230 nan 0.000 0.439 183 I N 3.980 124.127 120.570 -0.704 0.000 2.529 183 I HA 0.148 4.318 4.170 -0.000 0.000 0.284 183 I C 1.559 177.367 176.117 -0.515 0.000 1.082 183 I CA 0.134 60.960 61.300 -0.791 0.000 1.406 183 I CB 0.961 38.368 38.000 -0.989 0.000 1.405 183 I HN 0.631 nan 8.210 nan 0.000 0.548 184 G N 3.879 112.163 108.800 -0.860 0.000 2.777 184 G HA2 0.044 4.004 3.960 -0.000 0.000 0.211 184 G HA3 0.044 4.004 3.960 -0.000 0.000 0.211 184 G C 0.652 175.289 174.900 -0.439 0.000 1.149 184 G CA 0.293 44.814 45.100 -0.963 0.000 0.785 184 G HN 0.567 nan 8.290 nan 0.000 0.536 185 S N -1.399 114.098 115.700 -0.339 0.000 2.671 185 S HA 0.319 4.789 4.470 -0.000 0.000 0.277 185 S C 0.281 174.810 174.600 -0.118 0.000 1.165 185 S CA -0.099 57.986 58.200 -0.192 0.000 0.822 185 S CB 1.352 64.418 63.200 -0.224 0.000 1.150 185 S HN 0.547 nan 8.310 nan 0.000 0.479 186 V N 1.802 121.683 119.914 -0.055 0.000 3.070 186 V HA 0.413 4.533 4.120 -0.000 0.000 0.359 186 V C 0.324 176.418 176.094 0.000 0.000 1.438 186 V CA 0.363 62.648 62.300 -0.025 0.000 1.571 186 V CB -1.941 29.856 31.823 -0.043 0.000 1.246 186 V HN 0.694 nan 8.190 nan 0.000 0.463 187 V N -2.245 117.663 119.914 -0.010 0.000 3.145 187 V HA 1.117 5.237 4.120 -0.000 0.000 0.311 187 V C 0.531 176.675 176.094 0.082 0.000 1.238 187 V CA -0.270 62.065 62.300 0.059 0.000 1.066 187 V CB 0.873 32.719 31.823 0.039 0.000 1.144 187 V HN 1.622 nan 8.190 nan 0.000 0.465 188 G N 0.207 109.115 108.800 0.179 0.000 2.698 188 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.225 188 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.225 188 G C -2.967 172.088 174.900 0.257 0.000 1.345 188 G CA -0.204 45.009 45.100 0.189 0.000 0.871 188 G HN 1.025 nan 8.290 nan 0.000 0.540 189 P HA 0.301 nan 4.420 nan 0.000 0.276 189 P C -0.242 177.219 177.300 0.269 0.000 1.252 189 P CA -0.224 63.033 63.100 0.262 0.000 0.802 189 P CB 0.750 32.598 31.700 0.247 0.000 1.035 190 H N 2.364 121.466 119.070 0.054 0.000 2.871 190 H HA 0.069 4.625 4.556 -0.000 0.000 0.355 190 H C -1.434 173.883 175.328 -0.018 0.000 1.092 190 H CA -0.708 55.326 56.048 -0.023 0.000 1.420 190 H CB 0.296 29.964 29.762 -0.156 0.000 1.400 190 H HN 0.242 nan 8.280 nan 0.000 0.604 191 P HA -0.027 nan 4.420 nan 0.000 0.261 191 P C 0.366 177.342 177.300 -0.540 0.000 1.352 191 P CA 0.314 62.733 63.100 -1.134 0.000 0.891 191 P CB 0.064 31.101 31.700 -1.106 0.000 1.383 192 Y N 1.891 122.066 120.300 -0.208 0.000 2.070 192 Y HA -0.137 4.413 4.550 -0.000 0.000 0.280 192 Y C -0.143 175.695 175.900 -0.103 0.000 1.148 192 Y CA 2.269 60.280 58.100 -0.148 0.000 1.125 192 Y CB -2.572 35.829 38.460 -0.099 0.000 0.975 192 Y HN 0.141 nan 8.280 nan 0.000 0.492 193 P HA -0.242 nan 4.420 nan 0.000 0.217 193 P C 1.773 179.130 177.300 0.095 0.000 1.151 193 P CA 2.833 66.014 63.100 0.135 0.000 0.849 193 P CB -0.177 31.680 31.700 0.261 0.000 0.787 194 T N -3.007 111.621 114.554 0.123 0.000 2.976 194 T HA 0.033 4.383 4.350 -0.000 0.000 0.257 194 T C 1.792 176.376 174.700 -0.193 0.000 1.051 194 T CA 0.374 62.514 62.100 0.066 0.000 1.141 194 T CB -0.778 68.198 68.868 0.179 0.000 0.881 194 T HN -0.105 nan 8.240 nan 0.000 0.461 195 I N 1.174 121.504 120.570 -0.400 0.000 2.127 195 I HA -0.143 4.027 4.170 -0.000 0.000 0.241 195 I C 2.630 178.502 176.117 -0.408 0.000 1.075 195 I CA 1.206 62.069 61.300 -0.728 0.000 1.334 195 I CB -0.351 37.131 38.000 -0.862 0.000 1.040 195 I HN 0.149 nan 8.210 nan 0.000 0.405 196 V N 0.929 120.765 119.914 -0.130 0.000 2.332 196 V HA -0.325 3.795 4.120 -0.000 0.000 0.248 196 V C 2.638 178.735 176.094 0.004 0.000 1.055 196 V CA 2.105 64.426 62.300 0.035 0.000 1.038 196 V CB -0.862 30.988 31.823 0.044 0.000 0.651 196 V HN 0.451 nan 8.190 nan 0.000 0.450 197 R N 0.009 120.462 120.500 -0.078 0.000 2.081 197 R HA -0.204 4.136 4.340 -0.000 0.000 0.235 197 R C 2.025 178.250 176.300 -0.125 0.000 1.131 197 R CA 2.149 58.181 56.100 -0.113 0.000 0.960 197 R CB -0.446 29.726 30.300 -0.213 0.000 0.856 197 R HN 0.499 nan 8.270 nan 0.000 0.436 198 D N 0.130 120.422 120.400 -0.179 0.000 2.123 198 D HA -0.177 4.463 4.640 -0.000 0.000 0.196 198 D C 1.633 177.944 176.300 0.019 0.000 0.992 198 D CA 1.298 55.216 54.000 -0.136 0.000 0.833 198 D CB -0.372 40.329 40.800 -0.165 0.000 0.954 198 D HN 0.326 nan 8.370 nan 0.000 0.455 199 F N 0.372 120.364 119.950 0.069 0.000 2.699 199 F HA -0.040 4.487 4.527 0.000 0.000 0.298 199 F C 2.143 177.989 175.800 0.076 0.000 1.154 199 F CA 0.195 58.247 58.000 0.087 0.000 1.457 199 F CB 0.381 39.431 39.000 0.083 0.000 1.106 199 F HN -0.118 nan 8.300 nan 0.000 0.585 200 Q N -1.116 118.819 119.800 0.225 0.000 2.246 200 Q HA 0.100 4.440 4.340 -0.000 0.000 0.222 200 Q C 1.851 177.942 176.000 0.150 0.000 0.851 200 Q CA 0.184 56.094 55.803 0.177 0.000 0.945 200 Q CB 0.541 29.373 28.738 0.156 0.000 1.122 200 Q HN 0.184 nan 8.270 nan 0.000 0.508 201 S N 0.771 116.554 115.700 0.138 0.000 2.442 201 S HA -0.092 4.378 4.470 -0.000 0.000 0.236 201 S C 2.098 176.794 174.600 0.160 0.000 1.007 201 S CA 0.880 59.176 58.200 0.161 0.000 0.965 201 S CB -0.147 63.153 63.200 0.166 0.000 0.773 201 S HN 0.157 nan 8.310 nan 0.000 0.504 202 V N 2.319 122.324 119.914 0.152 0.000 2.324 202 V HA -0.252 3.868 4.120 -0.000 0.000 0.250 202 V C 2.051 178.221 176.094 0.127 0.000 1.060 202 V CA 1.670 64.049 62.300 0.131 0.000 1.042 202 V CB -0.908 30.993 31.823 0.129 0.000 0.650 202 V HN 0.484 nan 8.190 nan 0.000 0.450 203 I N 1.110 121.764 120.570 0.139 0.000 2.087 203 I HA -0.263 3.907 4.170 -0.000 0.000 0.240 203 I C 2.697 178.916 176.117 0.170 0.000 1.054 203 I CA 2.122 63.507 61.300 0.141 0.000 1.311 203 I CB -1.178 36.901 38.000 0.131 0.000 1.024 203 I HN 0.429 nan 8.210 nan 0.000 0.402 204 G N 0.281 109.202 108.800 0.202 0.000 2.421 204 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.216 204 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.216 204 G C 1.794 176.768 174.900 0.123 0.000 1.171 204 G CA 0.601 45.862 45.100 0.269 0.000 0.775 204 G HN 0.277 nan 8.290 nan 0.000 0.543 205 R N 0.375 120.912 120.500 0.061 0.000 2.094 205 R HA -0.103 4.237 4.340 -0.000 0.000 0.239 205 R C 2.643 178.961 176.300 0.031 0.000 1.137 205 R CA 1.814 57.915 56.100 0.001 0.000 0.943 205 R CB -0.377 29.945 30.300 0.037 0.000 0.850 205 R HN 0.501 nan 8.270 nan 0.000 0.433 206 E N 0.075 120.320 120.200 0.074 0.000 2.038 206 E HA -0.228 4.122 4.350 -0.000 0.000 0.195 206 E C 2.067 178.728 176.600 0.101 0.000 1.000 206 E CA 1.306 57.754 56.400 0.080 0.000 0.803 206 E CB -0.220 29.533 29.700 0.089 0.000 0.750 206 E HN 0.393 nan 8.360 nan 0.000 0.448 207 A N 1.621 124.532 122.820 0.152 0.000 1.940 207 A HA -0.276 4.044 4.320 -0.000 0.000 0.219 207 A C 2.064 179.793 177.584 0.242 0.000 1.176 207 A CA 1.862 54.017 52.037 0.198 0.000 0.631 207 A CB -0.445 18.713 19.000 0.263 0.000 0.814 207 A HN 0.098 nan 8.150 nan 0.000 0.446 208 K N -0.468 120.083 120.400 0.251 0.000 2.002 208 K HA -0.083 4.237 4.320 -0.000 0.000 0.209 208 K C 2.256 178.907 176.600 0.086 0.000 1.048 208 K CA 1.251 57.656 56.287 0.196 0.000 0.930 208 K CB -0.382 31.965 32.500 -0.255 0.000 0.714 208 K HN 0.356 nan 8.250 nan 0.000 0.438 209 A N 1.123 123.965 122.820 0.035 0.000 1.892 209 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 209 A C 2.070 179.671 177.584 0.029 0.000 1.188 209 A CA 1.865 53.916 52.037 0.023 0.000 0.631 209 A CB -0.708 18.304 19.000 0.021 0.000 0.822 209 A HN 0.510 nan 8.150 nan 0.000 0.447 210 Q N -1.377 118.450 119.800 0.045 0.000 2.050 210 Q HA -0.158 4.182 4.340 -0.000 0.000 0.202 210 Q C 2.059 178.049 176.000 -0.016 0.000 0.980 210 Q CA 1.534 57.358 55.803 0.034 0.000 0.840 210 Q CB -0.329 28.446 28.738 0.062 0.000 0.898 210 Q HN 0.657 nan 8.270 nan 0.000 0.424 211 I N 0.475 121.023 120.570 -0.038 0.000 2.394 211 I HA -0.205 3.965 4.170 -0.000 0.000 0.251 211 I C 1.734 177.787 176.117 -0.108 0.000 1.136 211 I CA 1.120 62.323 61.300 -0.161 0.000 1.425 211 I CB -0.030 37.874 38.000 -0.161 0.000 1.079 211 I HN 0.159 nan 8.210 nan 0.000 0.425 212 L N -0.104 121.100 121.223 -0.030 0.000 2.056 212 L HA -0.198 4.142 4.340 -0.000 0.000 0.207 212 L C 2.480 179.334 176.870 -0.027 0.000 1.078 212 L CA 1.671 56.499 54.840 -0.021 0.000 0.749 212 L CB -0.692 41.368 42.059 0.002 0.000 0.901 212 L HN 0.328 nan 8.230 nan 0.000 0.433 213 E N 0.238 120.427 120.200 -0.017 0.000 2.110 213 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 213 E C 2.083 178.674 176.600 -0.015 0.000 0.988 213 E CA 1.225 57.620 56.400 -0.008 0.000 0.804 213 E CB 0.096 29.801 29.700 0.008 0.000 0.745 213 E HN 0.478 nan 8.360 nan 0.000 0.458 214 A N 0.350 123.149 122.820 -0.036 0.000 1.943 214 A HA -0.006 4.314 4.320 -0.000 0.000 0.213 214 A C 1.753 179.303 177.584 -0.056 0.000 1.181 214 A CA 0.695 52.713 52.037 -0.032 0.000 0.653 214 A CB 0.167 19.156 19.000 -0.018 0.000 0.833 214 A HN 0.128 nan 8.150 nan 0.000 0.451 215 E N -1.694 118.448 120.200 -0.097 0.000 2.539 215 E HA 0.201 4.551 4.350 -0.000 0.000 0.215 215 E C 1.030 177.597 176.600 -0.056 0.000 0.965 215 E CA 0.606 56.954 56.400 -0.086 0.000 1.019 215 E CB 0.504 30.122 29.700 -0.137 0.000 1.059 215 E HN 0.681 nan 8.360 nan 0.000 0.496 216 G N 2.698 111.471 108.800 -0.045 0.000 2.168 216 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.257 216 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.257 216 G C 0.195 175.081 174.900 -0.023 0.000 0.997 216 G CA 1.298 46.381 45.100 -0.027 0.000 0.708 216 G HN 0.391 nan 8.290 nan 0.000 0.520 217 Q N -1.659 118.123 119.800 -0.031 0.000 2.687 217 Q HA 0.723 5.063 4.340 -0.000 0.000 0.295 217 Q C -0.458 175.534 176.000 -0.014 0.000 0.920 217 Q CA -1.368 54.425 55.803 -0.017 0.000 0.766 217 Q CB 0.956 29.681 28.738 -0.021 0.000 1.467 217 Q HN 0.215 nan 8.270 nan 0.000 0.415 218 L N 1.683 122.916 121.223 0.016 0.000 2.453 218 L HA 0.480 4.820 4.340 -0.000 0.000 0.261 218 L C -1.846 175.007 176.870 -0.028 0.000 1.179 218 L CA -1.906 52.963 54.840 0.048 0.000 0.813 218 L CB 0.204 42.332 42.059 0.114 0.000 1.110 218 L HN 0.563 nan 8.230 nan 0.000 0.466 219 P HA 0.077 nan 4.420 nan 0.000 0.274 219 P C -0.723 176.511 177.300 -0.109 0.000 1.246 219 P CA -0.336 62.685 63.100 -0.131 0.000 0.795 219 P CB 1.154 32.723 31.700 -0.218 0.000 1.006 220 D N -0.496 119.856 120.400 -0.080 0.000 2.213 220 D HA 0.062 4.702 4.640 -0.000 0.000 0.205 220 D C 0.441 176.692 176.300 -0.083 0.000 0.961 220 D CA 1.196 55.158 54.000 -0.064 0.000 0.853 220 D CB 0.206 40.984 40.800 -0.036 0.000 0.967 220 D HN 0.123 nan 8.370 nan 0.000 0.496 221 V N 0.724 120.584 119.914 -0.090 0.000 2.971 221 V HA 0.420 4.540 4.120 -0.000 0.000 0.309 221 V C -0.607 175.423 176.094 -0.107 0.000 1.130 221 V CA -0.842 61.404 62.300 -0.092 0.000 0.964 221 V CB 3.157 34.962 31.823 -0.029 0.000 1.029 221 V HN -0.147 nan 8.190 nan 0.000 0.427 222 I N 2.746 123.249 120.570 -0.112 0.000 2.447 222 I HA 0.572 4.742 4.170 -0.000 0.000 0.287 222 I C -1.089 175.091 176.117 0.105 0.000 1.023 222 I CA -0.811 60.464 61.300 -0.042 0.000 1.083 222 I CB 2.172 40.112 38.000 -0.099 0.000 1.245 222 I HN 0.294 nan 8.210 nan 0.000 0.434 223 V N 5.245 125.238 119.914 0.132 0.000 2.448 223 V HA 0.855 4.975 4.120 -0.000 0.000 0.295 223 V C -0.043 176.122 176.094 0.119 0.000 1.025 223 V CA -0.411 61.982 62.300 0.155 0.000 0.859 223 V CB 1.562 33.483 31.823 0.163 0.000 0.988 223 V HN 0.841 nan 8.190 nan 0.000 0.431 224 A N 3.155 126.019 122.820 0.074 0.000 2.515 224 A HA 0.773 5.093 4.320 -0.000 0.000 0.298 224 A C -0.221 177.311 177.584 -0.087 0.000 1.059 224 A CA -0.500 51.501 52.037 -0.059 0.000 0.698 224 A CB 1.395 20.255 19.000 -0.233 0.000 1.289 224 A HN 1.292 nan 8.150 nan 0.000 0.404 225 C N 0.512 119.764 119.300 -0.081 0.000 2.604 225 C HA 0.790 5.250 4.460 -0.000 0.000 0.396 225 C C 0.079 174.985 174.990 -0.139 0.000 1.282 225 C CA -0.583 58.391 59.018 -0.073 0.000 2.292 225 C CB -0.197 27.542 27.740 -0.002 0.000 2.633 225 C HN 0.672 nan 8.230 nan 0.000 0.620 226 V N 3.617 123.444 119.914 -0.145 0.000 2.443 226 V HA 0.648 4.768 4.120 -0.000 0.000 0.293 226 V C 0.748 176.760 176.094 -0.137 0.000 1.021 226 V CA 0.687 62.875 62.300 -0.186 0.000 0.848 226 V CB 0.919 32.585 31.823 -0.262 0.000 0.998 226 V HN 1.292 nan 8.190 nan 0.000 0.424 227 G N 3.247 111.989 108.800 -0.097 0.000 2.534 227 G HA2 0.314 4.274 3.960 -0.000 0.000 0.224 227 G HA3 0.314 4.274 3.960 -0.000 0.000 0.224 227 G C 1.245 176.139 174.900 -0.009 0.000 1.822 227 G CA 0.759 45.834 45.100 -0.042 0.000 0.805 227 G HN 0.825 nan 8.290 nan 0.000 0.649 228 G N -0.708 108.055 108.800 -0.061 0.000 2.492 228 G HA2 0.370 4.330 3.960 -0.000 0.000 0.214 228 G HA3 0.370 4.330 3.960 -0.000 0.000 0.214 228 G C 1.164 176.062 174.900 -0.004 0.000 1.147 228 G CA 1.012 46.074 45.100 -0.064 0.000 0.809 228 G HN 1.827 nan 8.290 nan 0.000 0.533 229 G N -0.218 108.571 108.800 -0.019 0.000 2.143 229 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.175 229 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.175 229 G C 1.352 176.346 174.900 0.156 0.000 1.004 229 G CA 1.045 46.185 45.100 0.067 0.000 0.671 229 G HN 1.217 nan 8.290 nan 0.000 0.512 230 S N 0.630 116.369 115.700 0.065 0.000 2.387 230 S HA -0.100 4.370 4.470 -0.000 0.000 0.226 230 S C 2.024 176.658 174.600 0.058 0.000 1.026 230 S CA 1.719 59.965 58.200 0.077 0.000 0.972 230 S CB -0.446 62.815 63.200 0.101 0.000 0.814 230 S HN 1.109 nan 8.310 nan 0.000 0.477 231 N N 2.415 121.073 118.700 -0.069 0.000 2.300 231 N HA 0.135 4.875 4.740 -0.000 0.000 0.179 231 N C 1.764 177.129 175.510 -0.241 0.000 1.016 231 N CA 1.002 53.870 53.050 -0.304 0.000 0.876 231 N CB -0.563 37.354 38.487 -0.950 0.000 0.979 231 N HN 0.462 nan 8.380 nan 0.000 0.432 232 A N 0.311 122.970 122.820 -0.269 0.000 1.898 232 A HA 0.016 4.336 4.320 -0.000 0.000 0.216 232 A C 2.247 179.489 177.584 -0.570 0.000 1.181 232 A CA 1.400 53.109 52.037 -0.545 0.000 0.620 232 A CB -0.610 18.094 19.000 -0.493 0.000 0.819 232 A HN 0.361 nan 8.150 nan 0.000 0.442 233 M N 0.395 119.904 119.600 -0.152 0.000 2.175 233 M HA 0.034 4.514 4.480 -0.000 0.000 0.264 233 M C 1.974 178.303 176.300 0.048 0.000 1.063 233 M CA 1.351 56.611 55.300 -0.066 0.000 1.119 233 M CB -1.113 31.414 32.600 -0.122 0.000 1.377 233 M HN 0.335 nan 8.290 nan 0.000 0.415 234 G N -0.411 108.403 108.800 0.023 0.000 2.422 234 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.218 234 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.218 234 G C 1.609 176.607 174.900 0.164 0.000 1.146 234 G CA 1.047 46.204 45.100 0.094 0.000 0.769 234 G HN 0.537 nan 8.290 nan 0.000 0.547 235 I N -1.412 119.235 120.570 0.127 0.000 3.035 235 I HA 0.180 4.350 4.170 -0.000 0.000 0.271 235 I C 1.952 178.365 176.117 0.493 0.000 1.190 235 I CA 0.143 61.596 61.300 0.255 0.000 1.472 235 I CB 0.158 38.251 38.000 0.156 0.000 1.116 235 I HN 0.009 nan 8.210 nan 0.000 0.443 236 F N 0.452 120.550 119.950 0.245 0.000 2.074 236 F HA -0.174 4.353 4.527 -0.000 0.000 0.293 236 F C 2.348 178.333 175.800 0.309 0.000 1.116 236 F CA 1.030 59.180 58.000 0.250 0.000 1.212 236 F CB -1.675 37.432 39.000 0.178 0.000 0.998 236 F HN 0.087 nan 8.300 nan 0.000 0.471 237 Y N 1.307 121.820 120.300 0.354 0.000 2.003 237 Y HA -0.276 4.274 4.550 -0.000 0.000 0.261 237 Y C -0.639 175.350 175.900 0.148 0.000 1.211 237 Y CA 2.696 60.924 58.100 0.214 0.000 1.098 237 Y CB -2.055 36.494 38.460 0.149 0.000 0.925 237 Y HN -0.006 nan 8.280 nan 0.000 0.498 238 P HA -0.151 nan 4.420 nan 0.000 0.223 238 P C 0.747 177.843 177.300 -0.339 0.000 1.144 238 P CA 1.716 64.713 63.100 -0.171 0.000 0.783 238 P CB -0.248 31.320 31.700 -0.220 0.000 0.771 239 F N -2.880 117.075 119.950 0.009 0.000 2.695 239 F HA 0.081 4.608 4.527 -0.000 0.000 0.303 239 F C 1.958 177.723 175.800 -0.059 0.000 1.091 239 F CA 0.037 58.027 58.000 -0.018 0.000 1.300 239 F CB -0.614 38.389 39.000 0.004 0.000 1.071 239 F HN -0.327 nan 8.300 nan 0.000 0.578 240 V N 0.632 120.575 119.914 0.048 0.000 2.469 240 V HA -0.281 3.839 4.120 -0.000 0.000 0.251 240 V C 1.624 177.708 176.094 -0.018 0.000 1.064 240 V CA 1.791 64.086 62.300 -0.007 0.000 1.066 240 V CB -0.396 31.385 31.823 -0.069 0.000 0.667 240 V HN 0.402 nan 8.190 nan 0.000 0.461 241 N N -0.500 118.178 118.700 -0.038 0.000 2.280 241 N HA 0.037 4.777 4.740 -0.000 0.000 0.192 241 N C -0.043 175.467 175.510 -0.001 0.000 1.109 241 N CA 0.192 53.228 53.050 -0.023 0.000 0.855 241 N CB 0.276 38.737 38.487 -0.043 0.000 0.974 241 N HN 0.479 nan 8.380 nan 0.000 0.482 242 D N 0.984 121.401 120.400 0.028 0.000 2.479 242 D HA 0.120 4.760 4.640 -0.000 0.000 0.218 242 D C 0.861 177.183 176.300 0.036 0.000 1.131 242 D CA -0.126 53.905 54.000 0.051 0.000 0.916 242 D CB 1.121 41.998 40.800 0.129 0.000 1.022 242 D HN -0.007 nan 8.370 nan 0.000 0.515 243 K N 1.246 121.654 120.400 0.013 0.000 2.160 243 K HA -0.228 4.092 4.320 -0.000 0.000 0.206 243 K C 1.943 178.537 176.600 -0.010 0.000 1.047 243 K CA 1.015 57.300 56.287 -0.002 0.000 0.930 243 K CB 0.230 32.729 32.500 -0.002 0.000 0.720 243 K HN 0.210 nan 8.250 nan 0.000 0.450 244 K N 1.254 121.653 120.400 -0.000 0.000 2.097 244 K HA -0.096 4.224 4.320 -0.000 0.000 0.206 244 K C -0.105 176.478 176.600 -0.029 0.000 1.049 244 K CA 0.882 57.163 56.287 -0.010 0.000 0.933 244 K CB 0.102 32.602 32.500 -0.000 0.000 0.717 244 K HN -0.084 nan 8.250 nan 0.000 0.442 245 V N 3.209 123.108 119.914 -0.024 0.000 2.446 245 V HA 0.040 4.160 4.120 -0.000 0.000 0.276 245 V C 0.203 176.224 176.094 -0.121 0.000 1.030 245 V CA -0.059 62.195 62.300 -0.077 0.000 1.033 245 V CB 0.755 32.539 31.823 -0.064 0.000 0.993 245 V HN 0.209 nan 8.190 nan 0.000 0.477 246 K N 5.406 125.721 120.400 -0.141 0.000 2.205 246 K HA 0.552 4.872 4.320 -0.000 0.000 0.279 246 K C -0.988 175.455 176.600 -0.261 0.000 1.027 246 K CA -0.573 55.614 56.287 -0.166 0.000 0.932 246 K CB 0.737 33.169 32.500 -0.113 0.000 1.032 246 K HN 0.613 nan 8.250 nan 0.000 0.466 247 L N 4.393 125.385 121.223 -0.385 0.000 2.313 247 L HA 0.482 4.822 4.340 -0.000 0.000 0.283 247 L C -0.909 175.630 176.870 -0.552 0.000 1.013 247 L CA -1.177 53.241 54.840 -0.703 0.000 0.816 247 L CB 1.859 43.181 42.059 -1.229 0.000 1.236 247 L HN 0.316 nan 8.230 nan 0.000 0.419 248 V N 1.784 121.509 119.914 -0.315 0.000 2.525 248 V HA 0.605 4.725 4.120 -0.000 0.000 0.299 248 V C 0.319 176.396 176.094 -0.029 0.000 1.034 248 V CA -0.531 61.639 62.300 -0.217 0.000 0.863 248 V CB 1.854 33.603 31.823 -0.124 0.000 0.999 248 V HN 0.865 nan 8.190 nan 0.000 0.423 249 G N 3.074 111.701 108.800 -0.288 0.000 2.356 249 G HA2 0.607 4.567 3.960 -0.000 0.000 0.322 249 G HA3 0.607 4.567 3.960 -0.000 0.000 0.322 249 G C -0.978 173.831 174.900 -0.153 0.000 1.125 249 G CA -0.468 44.550 45.100 -0.138 0.000 0.885 249 G HN 0.561 nan 8.290 nan 0.000 0.467 250 V N 2.693 122.532 119.914 -0.124 0.000 2.357 250 V HA 0.334 4.454 4.120 -0.000 0.000 0.284 250 V C 0.079 176.091 176.094 -0.138 0.000 1.018 250 V CA -0.703 61.504 62.300 -0.154 0.000 0.841 250 V CB 1.061 32.827 31.823 -0.095 0.000 0.991 250 V HN 0.792 nan 8.190 nan 0.000 0.437 251 E N 2.374 122.488 120.200 -0.143 0.000 2.254 251 E HA 0.697 5.047 4.350 -0.000 0.000 0.261 251 E C -0.032 176.418 176.600 -0.250 0.000 1.051 251 E CA -0.826 55.472 56.400 -0.169 0.000 0.902 251 E CB 1.754 31.384 29.700 -0.117 0.000 1.168 251 E HN 0.768 nan 8.360 nan 0.000 0.423 252 A N 0.821 123.472 122.820 -0.281 0.000 2.395 252 A HA 0.301 4.621 4.320 -0.000 0.000 0.286 252 A C 0.951 178.472 177.584 -0.105 0.000 1.193 252 A CA 0.213 52.043 52.037 -0.345 0.000 0.852 252 A CB -0.096 18.737 19.000 -0.278 0.000 1.118 252 A HN 0.740 nan 8.150 nan 0.000 0.524 253 G N 1.957 110.715 108.800 -0.070 0.000 2.985 253 G HA2 0.389 4.349 3.960 -0.000 0.000 0.209 253 G HA3 0.389 4.349 3.960 -0.000 0.000 0.209 253 G C 1.167 176.122 174.900 0.092 0.000 1.165 253 G CA 0.792 45.891 45.100 -0.002 0.000 0.776 253 G HN 1.832 nan 8.290 nan 0.000 0.541 254 G N 1.159 110.022 108.800 0.106 0.000 2.685 254 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.329 254 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.329 254 G C 0.918 175.943 174.900 0.208 0.000 1.271 254 G CA 0.908 46.117 45.100 0.180 0.000 1.003 254 G HN 0.474 nan 8.290 nan 0.000 0.549 255 K N 1.857 122.403 120.400 0.242 0.000 2.469 255 K HA 0.482 4.802 4.320 -0.000 0.000 0.201 255 K C 0.609 177.262 176.600 0.089 0.000 1.028 255 K CA 0.707 57.079 56.287 0.142 0.000 1.170 255 K CB 0.080 32.638 32.500 0.095 0.000 0.874 255 K HN 1.696 nan 8.250 nan 0.000 0.507 256 G N 0.454 109.300 108.800 0.076 0.000 3.014 256 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.683 256 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.683 256 G C 0.089 174.965 174.900 -0.040 0.000 1.271 256 G CA -0.984 44.126 45.100 0.016 0.000 0.843 256 G HN 0.102 nan 8.290 nan 0.000 0.612 257 L N 0.441 121.569 121.223 -0.160 0.000 2.187 257 L HA -0.043 4.297 4.340 -0.000 0.000 0.213 257 L C 1.630 178.418 176.870 -0.138 0.000 1.100 257 L CA 1.170 55.799 54.840 -0.352 0.000 0.765 257 L CB -0.083 41.794 42.059 -0.303 0.000 0.904 257 L HN 0.534 nan 8.230 nan 0.000 0.437 258 E N 0.078 120.249 120.200 -0.049 0.000 2.368 258 E HA 0.062 4.412 4.350 -0.000 0.000 0.283 258 E C 0.798 177.415 176.600 0.028 0.000 1.476 258 E CA 0.301 56.700 56.400 -0.001 0.000 1.786 258 E CB 0.104 29.802 29.700 -0.003 0.000 1.518 258 E HN 0.420 nan 8.360 nan 0.000 0.456 259 S N -2.863 112.876 115.700 0.064 0.000 2.631 259 S HA 0.179 4.649 4.470 -0.000 0.000 0.248 259 S C 1.399 176.061 174.600 0.102 0.000 0.949 259 S CA 0.147 58.389 58.200 0.069 0.000 1.470 259 S CB -0.017 63.216 63.200 0.056 0.000 1.248 259 S HN 0.288 nan 8.310 nan 0.000 0.662 260 G N 2.349 111.257 108.800 0.179 0.000 2.205 260 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.269 260 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.269 260 G C 0.125 175.085 174.900 0.100 0.000 0.977 260 G CA 0.865 46.056 45.100 0.152 0.000 0.652 260 G HN 0.528 nan 8.290 nan 0.000 0.539 261 K N 1.611 122.116 120.400 0.176 0.000 2.363 261 K HA 0.303 4.623 4.320 -0.000 0.000 0.240 261 K C 0.582 177.375 176.600 0.323 0.000 1.169 261 K CA 0.097 56.479 56.287 0.157 0.000 1.131 261 K CB 0.044 32.573 32.500 0.048 0.000 1.771 261 K HN 0.894 nan 8.250 nan 0.000 0.380 262 H N -2.955 116.184 119.070 0.115 0.000 2.950 262 H HA 0.367 4.923 4.556 -0.000 0.000 0.272 262 H C -0.764 174.563 175.328 -0.000 0.000 1.495 262 H CA -0.797 55.283 56.048 0.053 0.000 1.183 262 H CB 1.015 30.788 29.762 0.019 0.000 1.867 262 H HN -0.046 nan 8.280 nan 0.000 0.597 263 S N -0.565 115.146 115.700 0.020 0.000 3.073 263 S HA 0.356 4.826 4.470 -0.000 0.000 0.252 263 S C 0.166 174.775 174.600 0.016 0.000 0.953 263 S CA 0.187 58.344 58.200 -0.072 0.000 1.105 263 S CB 0.304 63.463 63.200 -0.068 0.000 1.070 263 S HN 0.831 nan 8.310 nan 0.000 0.574 264 A N 1.475 124.457 122.820 0.270 0.000 3.026 264 A HA 0.406 4.726 4.320 -0.000 0.000 0.272 264 A C 1.347 178.956 177.584 0.041 0.000 1.782 264 A CA -0.171 51.938 52.037 0.120 0.000 1.451 264 A CB -0.612 18.441 19.000 0.087 0.000 1.081 264 A HN 0.332 nan 8.150 nan 0.000 0.611 265 S N 1.186 116.846 115.700 -0.066 0.000 2.359 265 S HA -0.173 4.297 4.470 -0.000 0.000 0.224 265 S C 1.741 176.270 174.600 -0.119 0.000 1.035 265 S CA 1.627 59.766 58.200 -0.102 0.000 1.018 265 S CB -0.317 62.764 63.200 -0.199 0.000 0.876 265 S HN 0.707 nan 8.310 nan 0.000 0.448 266 L N 1.374 122.438 121.223 -0.266 0.000 2.156 266 L HA 0.035 4.375 4.340 -0.000 0.000 0.208 266 L C 1.349 178.029 176.870 -0.316 0.000 1.095 266 L CA 0.743 55.287 54.840 -0.494 0.000 0.770 266 L CB -0.335 41.312 42.059 -0.687 0.000 0.914 266 L HN 0.274 nan 8.230 nan 0.000 0.439 267 N N -0.227 118.378 118.700 -0.158 0.000 2.276 267 N HA 0.203 4.943 4.740 -0.000 0.000 0.212 267 N C 0.648 176.143 175.510 -0.025 0.000 1.127 267 N CA 0.780 53.778 53.050 -0.086 0.000 0.834 267 N CB 1.290 39.732 38.487 -0.076 0.000 1.014 267 N HN 0.255 nan 8.380 nan 0.000 0.491 268 A N -1.286 121.548 122.820 0.023 0.000 2.367 268 A HA 0.275 4.595 4.320 -0.000 0.000 0.205 268 A C 0.632 178.287 177.584 0.119 0.000 2.285 268 A CA -0.020 52.069 52.037 0.087 0.000 1.302 268 A CB -0.474 18.615 19.000 0.148 0.000 0.846 268 A HN 0.212 nan 8.150 nan 0.000 0.470 269 G N -0.296 108.586 108.800 0.136 0.000 2.552 269 G HA2 0.574 4.534 3.960 -0.000 0.000 0.324 269 G HA3 0.574 4.534 3.960 -0.000 0.000 0.324 269 G C -0.639 174.402 174.900 0.235 0.000 1.217 269 G CA -0.454 44.740 45.100 0.156 0.000 0.989 269 G HN 0.226 nan 8.290 nan 0.000 0.490 270 Q N -0.943 118.950 119.800 0.155 0.000 2.301 270 Q HA 0.504 4.844 4.340 -0.000 0.000 0.267 270 Q C 0.276 176.276 176.000 -0.000 0.000 1.035 270 Q CA -0.832 55.019 55.803 0.080 0.000 0.856 270 Q CB 2.304 31.083 28.738 0.068 0.000 1.337 270 Q HN 0.663 nan 8.270 nan 0.000 0.450 271 V N -0.980 118.822 119.914 -0.188 0.000 2.963 271 V HA 0.860 4.980 4.120 -0.000 0.000 0.306 271 V C 0.286 176.438 176.094 0.097 0.000 1.077 271 V CA 0.640 62.857 62.300 -0.139 0.000 1.124 271 V CB 0.444 32.168 31.823 -0.165 0.000 0.987 271 V HN 0.810 nan 8.190 nan 0.000 0.487 272 G N 2.018 110.963 108.800 0.241 0.000 2.488 272 G HA2 0.551 4.511 3.960 -0.000 0.000 0.301 272 G HA3 0.551 4.511 3.960 -0.000 0.000 0.301 272 G C -1.629 173.281 174.900 0.016 0.000 1.339 272 G CA -0.195 44.978 45.100 0.122 0.000 0.803 272 G HN 1.260 nan 8.290 nan 0.000 0.482 273 V N 0.880 120.558 119.914 -0.393 0.000 2.380 273 V HA 0.735 4.855 4.120 -0.000 0.000 0.286 273 V C -1.167 174.398 176.094 -0.882 0.000 1.015 273 V CA -0.353 61.640 62.300 -0.512 0.000 0.834 273 V CB 0.318 31.755 31.823 -0.643 0.000 1.009 273 V HN 0.545 nan 8.190 nan 0.000 0.428 274 F N 1.953 121.490 119.950 -0.688 0.000 2.664 274 F HA 0.600 5.127 4.527 -0.000 0.000 0.317 274 F C 0.678 176.362 175.800 -0.193 0.000 1.108 274 F CA -0.945 56.649 58.000 -0.678 0.000 0.957 274 F CB 1.151 39.367 39.000 -1.307 0.000 1.365 274 F HN 0.525 nan 8.300 nan 0.000 0.475 275 H N 0.419 119.635 119.070 0.243 0.000 2.594 275 H HA -0.167 4.389 4.556 -0.000 0.000 0.316 275 H C 1.453 176.931 175.328 0.249 0.000 1.107 275 H CA 0.940 57.141 56.048 0.255 0.000 1.133 275 H CB -1.573 28.394 29.762 0.342 0.000 1.459 275 H HN 1.099 nan 8.280 nan 0.000 0.411 276 G N -0.874 108.106 108.800 0.300 0.000 2.168 276 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.263 276 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.263 276 G C 0.389 175.521 174.900 0.387 0.000 0.977 276 G CA 0.835 46.124 45.100 0.315 0.000 0.659 276 G HN 0.793 nan 8.290 nan 0.000 0.533 277 M N -1.630 118.207 119.600 0.396 0.000 2.572 277 M HA 0.805 5.285 4.480 -0.000 0.000 0.299 277 M C -0.751 175.791 176.300 0.402 0.000 1.205 277 M CA -1.245 54.319 55.300 0.439 0.000 0.876 277 M CB 2.424 35.286 32.600 0.436 0.000 1.728 277 M HN 0.028 nan 8.290 nan 0.000 0.458 278 L N 2.482 123.951 121.223 0.410 0.000 2.264 278 L HA 0.624 4.964 4.340 -0.000 0.000 0.287 278 L C -0.759 176.456 176.870 0.575 0.000 1.039 278 L CA 0.200 55.260 54.840 0.367 0.000 0.829 278 L CB 1.078 43.347 42.059 0.349 0.000 1.211 278 L HN 1.073 nan 8.230 nan 0.000 0.427 279 S N 2.944 119.015 115.700 0.618 0.000 2.873 279 S HA 0.486 4.956 4.470 -0.000 0.000 0.303 279 S C -1.533 173.192 174.600 0.209 0.000 1.222 279 S CA -0.433 58.003 58.200 0.394 0.000 0.923 279 S CB 0.791 64.051 63.200 0.100 0.000 1.286 279 S HN 0.363 nan 8.310 nan 0.000 0.571 280 Y N 1.051 121.245 120.300 -0.176 0.000 2.313 280 Y HA 0.631 5.181 4.550 -0.000 0.000 0.332 280 Y C -0.512 175.106 175.900 -0.471 0.000 1.071 280 Y CA -0.002 58.009 58.100 -0.148 0.000 1.169 280 Y CB 0.713 39.056 38.460 -0.195 0.000 1.192 280 Y HN 0.373 nan 8.280 nan 0.000 0.487 281 F N 2.168 122.124 119.950 0.009 0.000 2.588 281 F HA 0.431 4.958 4.527 -0.000 0.000 0.310 281 F C -0.678 175.025 175.800 -0.161 0.000 1.082 281 F CA -1.198 56.693 58.000 -0.182 0.000 0.929 281 F CB 1.342 40.090 39.000 -0.419 0.000 1.254 281 F HN 0.152 nan 8.300 nan 0.000 0.455 282 L N 3.464 124.655 121.223 -0.054 0.000 2.462 282 L HA 0.230 4.570 4.340 -0.000 0.000 0.283 282 L C -0.123 176.692 176.870 -0.092 0.000 1.166 282 L CA 0.110 54.908 54.840 -0.070 0.000 0.964 282 L CB -0.158 41.815 42.059 -0.143 0.000 1.294 282 L HN 0.631 nan 8.230 nan 0.000 0.449 283 Q N 1.055 120.837 119.800 -0.030 0.000 2.193 283 Q HA 0.219 4.559 4.340 -0.000 0.000 0.246 283 Q C -0.498 175.499 176.000 -0.006 0.000 0.959 283 Q CA -0.837 54.949 55.803 -0.028 0.000 0.904 283 Q CB 2.064 30.831 28.738 0.048 0.000 1.238 283 Q HN 0.406 nan 8.270 nan 0.000 0.469 284 D N 0.144 120.545 120.400 0.002 0.000 2.398 284 D HA -0.028 4.612 4.640 -0.000 0.000 0.247 284 D C 0.320 176.632 176.300 0.020 0.000 1.227 284 D CA 0.279 54.283 54.000 0.008 0.000 0.980 284 D CB 0.871 41.678 40.800 0.011 0.000 1.106 284 D HN 0.483 nan 8.370 nan 0.000 0.493 285 E N -0.378 119.832 120.200 0.016 0.000 2.274 285 E HA -0.069 4.281 4.350 -0.000 0.000 0.194 285 E C 0.594 177.204 176.600 0.016 0.000 0.996 285 E CA 0.609 57.020 56.400 0.017 0.000 0.840 285 E CB 0.235 29.943 29.700 0.013 0.000 0.772 285 E HN 0.435 nan 8.360 nan 0.000 0.491 286 E N -0.068 120.142 120.200 0.016 0.000 2.496 286 E HA 0.101 4.451 4.350 -0.000 0.000 0.200 286 E C 0.248 176.860 176.600 0.020 0.000 1.016 286 E CA -0.005 56.402 56.400 0.013 0.000 0.962 286 E CB 0.925 30.630 29.700 0.008 0.000 1.071 286 E HN 0.325 nan 8.360 nan 0.000 0.457 287 G N 2.129 110.953 108.800 0.039 0.000 2.198 287 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.257 287 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.257 287 G C 0.156 175.142 174.900 0.142 0.000 1.042 287 G CA 0.391 45.536 45.100 0.074 0.000 0.791 287 G HN 0.210 nan 8.290 nan 0.000 0.502 288 Q N -0.724 119.139 119.800 0.105 0.000 2.301 288 Q HA 0.687 5.027 4.340 -0.000 0.000 0.267 288 Q C 0.689 176.705 176.000 0.025 0.000 1.035 288 Q CA -0.985 54.885 55.803 0.110 0.000 0.856 288 Q CB 0.900 29.668 28.738 0.050 0.000 1.337 288 Q HN 0.186 nan 8.270 nan 0.000 0.450 289 I N 2.566 123.107 120.570 -0.047 0.000 2.618 289 I HA 0.021 4.191 4.170 -0.000 0.000 0.284 289 I C 0.393 176.440 176.117 -0.116 0.000 1.146 289 I CA 0.412 61.579 61.300 -0.222 0.000 1.425 289 I CB 0.182 38.005 38.000 -0.295 0.000 1.383 289 I HN 0.506 nan 8.210 nan 0.000 0.562 290 K N 6.969 127.293 120.400 -0.126 0.000 2.087 290 K HA 0.446 4.766 4.320 -0.000 0.000 0.255 290 K C -2.291 174.255 176.600 -0.089 0.000 0.988 290 K CA -1.411 54.824 56.287 -0.087 0.000 0.915 290 K CB 0.398 32.845 32.500 -0.088 0.000 1.043 290 K HN 0.315 nan 8.250 nan 0.000 0.457 291 P HA 0.086 nan 4.420 nan 0.000 0.279 291 P C -0.910 176.349 177.300 -0.067 0.000 1.239 291 P CA -0.337 62.735 63.100 -0.046 0.000 0.789 291 P CB 1.005 32.691 31.700 -0.024 0.000 0.933 292 T N -0.800 113.726 114.554 -0.047 0.000 2.926 292 T HA 0.689 5.039 4.350 -0.000 0.000 0.289 292 T C -1.066 173.663 174.700 0.047 0.000 1.054 292 T CA -0.622 61.442 62.100 -0.059 0.000 1.015 292 T CB 1.508 70.320 68.868 -0.093 0.000 1.167 292 T HN 0.556 nan 8.240 nan 0.000 0.526 293 H N -0.640 118.395 119.070 -0.058 0.000 3.012 293 H HA 0.727 5.283 4.556 -0.000 0.000 0.367 293 H C -1.357 173.981 175.328 0.015 0.000 1.211 293 H CA -0.185 55.857 56.048 -0.011 0.000 1.139 293 H CB 2.027 31.789 29.762 -0.001 0.000 1.838 293 H HN 0.943 nan 8.280 nan 0.000 0.550 294 S N 3.545 118.628 115.700 -1.029 0.000 2.606 294 S HA 0.151 4.621 4.470 -0.000 0.000 0.290 294 S C 0.209 174.511 174.600 -0.497 0.000 1.103 294 S CA -0.387 57.410 58.200 -0.672 0.000 0.870 294 S CB 0.608 63.670 63.200 -0.230 0.000 1.077 294 S HN 0.813 nan 8.310 nan 0.000 0.448 295 I N 3.011 123.437 120.570 -0.240 0.000 2.493 295 I HA 0.195 4.365 4.170 -0.000 0.000 0.254 295 I C 0.895 176.984 176.117 -0.047 0.000 1.160 295 I CA 1.179 62.431 61.300 -0.080 0.000 1.445 295 I CB -0.238 37.749 38.000 -0.022 0.000 1.086 295 I HN 0.711 nan 8.210 nan 0.000 0.433 296 A N 1.278 124.106 122.820 0.014 0.000 2.294 296 A HA 0.409 4.729 4.320 -0.000 0.000 0.316 296 A C -1.726 175.864 177.584 0.009 0.000 1.359 296 A CA -1.427 50.634 52.037 0.040 0.000 0.956 296 A CB 0.080 19.179 19.000 0.164 0.000 1.155 296 A HN 0.107 nan 8.150 nan 0.000 0.544 297 P HA -0.218 nan 4.420 nan 0.000 0.215 297 P C 1.730 179.032 177.300 0.002 0.000 1.163 297 P CA 2.210 65.308 63.100 -0.002 0.000 0.894 297 P CB 0.185 31.886 31.700 0.002 0.000 0.791 298 G N -1.404 107.402 108.800 0.011 0.000 2.527 298 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.219 298 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.219 298 G C 1.097 175.996 174.900 -0.001 0.000 1.117 298 G CA 0.412 45.515 45.100 0.005 0.000 0.759 298 G HN 0.184 nan 8.290 nan 0.000 0.556 299 L N -0.024 121.200 121.223 0.001 0.000 2.616 299 L HA 0.281 4.621 4.340 -0.000 0.000 0.229 299 L C 0.734 177.594 176.870 -0.015 0.000 1.110 299 L CA -0.111 54.714 54.840 -0.025 0.000 0.884 299 L CB 0.500 42.516 42.059 -0.071 0.000 1.115 299 L HN 0.006 nan 8.230 nan 0.000 0.481 300 D N 0.297 120.698 120.400 0.001 0.000 2.600 300 D HA -0.035 4.605 4.640 -0.000 0.000 0.226 300 D C -1.230 175.136 176.300 0.111 0.000 1.119 300 D CA 0.119 54.127 54.000 0.013 0.000 1.051 300 D CB -0.188 40.611 40.800 -0.002 0.000 1.106 300 D HN 0.044 nan 8.370 nan 0.000 0.491 301 Y N 2.551 122.812 120.300 -0.065 0.000 2.433 301 Y HA 0.312 4.862 4.550 -0.000 0.000 0.337 301 Y C -2.105 173.760 175.900 -0.059 0.000 1.026 301 Y CA -2.211 55.861 58.100 -0.047 0.000 1.037 301 Y CB 2.209 40.637 38.460 -0.052 0.000 1.245 301 Y HN -0.014 nan 8.280 nan 0.000 0.443 302 P HA 0.096 nan 4.420 nan 0.000 0.230 302 P C 0.317 177.255 177.300 -0.604 0.000 1.158 302 P CA 1.054 63.882 63.100 -0.454 0.000 0.769 302 P CB 0.701 32.200 31.700 -0.334 0.000 0.807 303 G N -0.781 107.304 108.800 -1.192 0.000 3.107 303 G HA2 0.590 4.550 3.960 -0.000 0.000 0.232 303 G HA3 0.590 4.550 3.960 -0.000 0.000 0.232 303 G C -1.467 173.197 174.900 -0.394 0.000 1.339 303 G CA -0.475 44.043 45.100 -0.969 0.000 1.033 303 G HN 0.086 nan 8.290 nan 0.000 0.567 304 V N -1.620 118.139 119.914 -0.260 0.000 3.177 304 V HA 0.634 4.754 4.120 -0.000 0.000 0.287 304 V C 0.346 176.414 176.094 -0.042 0.000 1.465 304 V CA 0.015 62.273 62.300 -0.071 0.000 1.020 304 V CB 1.575 33.275 31.823 -0.204 0.000 1.152 304 V HN 1.535 nan 8.190 nan 0.000 0.448 305 G N 4.590 113.415 108.800 0.041 0.000 2.414 305 G HA2 0.338 4.298 3.960 -0.000 0.000 0.236 305 G HA3 0.338 4.298 3.960 -0.000 0.000 0.236 305 G C -1.847 173.035 174.900 -0.031 0.000 1.293 305 G CA -0.085 45.035 45.100 0.032 0.000 0.869 305 G HN 0.679 nan 8.290 nan 0.000 0.556 306 P HA -0.087 nan 4.420 nan 0.000 0.216 306 P C 1.489 178.709 177.300 -0.135 0.000 1.150 306 P CA 1.195 64.335 63.100 0.067 0.000 0.837 306 P CB 0.296 32.201 31.700 0.341 0.000 0.786 307 E N -1.465 118.393 120.200 -0.569 0.000 2.204 307 E HA -0.222 4.128 4.350 -0.000 0.000 0.195 307 E C 1.579 178.048 176.600 -0.218 0.000 0.990 307 E CA 1.014 57.017 56.400 -0.660 0.000 0.821 307 E CB -0.281 28.800 29.700 -1.031 0.000 0.750 307 E HN 0.384 nan 8.360 nan 0.000 0.477 308 H N -1.158 117.824 119.070 -0.147 0.000 2.436 308 H HA 0.129 4.685 4.556 -0.000 0.000 0.294 308 H C 1.910 177.041 175.328 -0.328 0.000 1.048 308 H CA 0.950 56.925 56.048 -0.121 0.000 1.353 308 H CB 0.175 29.820 29.762 -0.194 0.000 1.414 308 H HN 0.253 nan 8.280 nan 0.000 0.536 309 A N 0.476 123.112 122.820 -0.306 0.000 1.902 309 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 309 A C 2.054 179.340 177.584 -0.496 0.000 1.181 309 A CA 1.654 53.320 52.037 -0.619 0.000 0.623 309 A CB -0.940 17.460 19.000 -0.998 0.000 0.818 309 A HN 0.567 nan 8.150 nan 0.000 0.443 310 Y N 0.514 120.640 120.300 -0.290 0.000 2.181 310 Y HA -0.139 4.411 4.550 -0.000 0.000 0.288 310 Y C 1.933 177.929 175.900 0.162 0.000 1.146 310 Y CA 1.713 59.917 58.100 0.173 0.000 1.164 310 Y CB -0.368 38.307 38.460 0.358 0.000 0.982 310 Y HN 0.211 nan 8.280 nan 0.000 0.515 311 L N 0.363 121.577 121.223 -0.015 0.000 2.093 311 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 311 L C 2.637 179.529 176.870 0.037 0.000 1.085 311 L CA 1.828 56.658 54.840 -0.017 0.000 0.755 311 L CB -0.575 41.609 42.059 0.207 0.000 0.904 311 L HN 0.190 nan 8.230 nan 0.000 0.435 312 K N 0.791 121.230 120.400 0.064 0.000 2.025 312 K HA -0.256 4.064 4.320 -0.000 0.000 0.207 312 K C 2.210 178.815 176.600 0.008 0.000 1.049 312 K CA 1.522 57.840 56.287 0.052 0.000 0.933 312 K CB 0.074 32.419 32.500 -0.259 0.000 0.714 312 K HN -0.063 nan 8.250 nan 0.000 0.438 313 K N 1.784 122.197 120.400 0.022 0.000 1.987 313 K HA -0.164 4.156 4.320 -0.000 0.000 0.216 313 K C 1.980 178.599 176.600 0.032 0.000 1.051 313 K CA 2.181 58.543 56.287 0.126 0.000 0.942 313 K CB -0.537 32.168 32.500 0.342 0.000 0.722 313 K HN 0.482 nan 8.250 nan 0.000 0.444 314 I N -1.015 119.495 120.570 -0.100 0.000 3.241 314 I HA -0.060 4.110 4.170 -0.000 0.000 0.280 314 I C -0.384 175.694 176.117 -0.065 0.000 1.320 314 I CA 0.694 61.928 61.300 -0.110 0.000 1.413 314 I CB -0.608 37.236 38.000 -0.259 0.000 1.060 314 I HN 0.331 nan 8.210 nan 0.000 0.500 315 Q N 0.661 120.438 119.800 -0.039 0.000 2.475 315 Q HA -0.265 4.075 4.340 -0.000 0.000 0.280 315 Q C 1.115 177.089 176.000 -0.043 0.000 1.234 315 Q CA 0.883 56.675 55.803 -0.019 0.000 0.873 315 Q CB -1.221 27.513 28.738 -0.008 0.000 1.256 315 Q HN 0.634 nan 8.270 nan 0.000 0.475 316 R N 0.544 121.008 120.500 -0.060 0.000 2.210 316 R HA 0.289 4.629 4.340 -0.000 0.000 0.203 316 R C 0.069 176.295 176.300 -0.123 0.000 1.010 316 R CA 1.495 57.550 56.100 -0.076 0.000 1.008 316 R CB 0.632 30.893 30.300 -0.065 0.000 0.923 316 R HN 0.325 nan 8.270 nan 0.000 0.469 317 A N -0.058 122.701 122.820 -0.103 0.000 2.475 317 A HA 0.513 4.833 4.320 -0.000 0.000 0.301 317 A C -1.478 175.964 177.584 -0.237 0.000 1.059 317 A CA -0.734 51.148 52.037 -0.257 0.000 0.710 317 A CB 1.231 20.067 19.000 -0.273 0.000 1.288 317 A HN 0.303 nan 8.150 nan 0.000 0.408 318 E N 1.240 121.211 120.200 -0.382 0.000 2.166 318 E HA 0.578 4.928 4.350 -0.000 0.000 0.275 318 E C -1.828 174.491 176.600 -0.470 0.000 0.941 318 E CA -0.353 55.894 56.400 -0.255 0.000 0.784 318 E CB 0.890 30.492 29.700 -0.163 0.000 1.115 318 E HN 0.559 nan 8.360 nan 0.000 0.399 319 Y N 2.730 122.955 120.300 -0.124 0.000 2.352 319 Y HA 0.386 4.936 4.550 -0.000 0.000 0.339 319 Y C 0.339 176.122 175.900 -0.195 0.000 0.992 319 Y CA -0.654 57.350 58.100 -0.161 0.000 1.100 319 Y CB 1.767 40.125 38.460 -0.170 0.000 1.192 319 Y HN 0.411 nan 8.280 nan 0.000 0.458 320 V N -0.893 118.921 119.914 -0.167 0.000 3.139 320 V HA 0.986 5.106 4.120 -0.000 0.000 0.310 320 V C -0.438 175.552 176.094 -0.173 0.000 1.260 320 V CA -0.749 61.419 62.300 -0.219 0.000 1.064 320 V CB 1.817 33.338 31.823 -0.503 0.000 1.160 320 V HN 0.794 nan 8.190 nan 0.000 0.470 321 T N -2.011 112.468 114.554 -0.124 0.000 2.883 321 T HA 0.838 5.188 4.350 -0.000 0.000 0.301 321 T C -1.174 173.528 174.700 0.003 0.000 1.158 321 T CA -0.660 61.391 62.100 -0.081 0.000 1.007 321 T CB 1.607 70.426 68.868 -0.081 0.000 1.186 321 T HN 1.168 nan 8.240 nan 0.000 0.499 322 V N 1.788 121.722 119.914 0.034 0.000 2.888 322 V HA 0.691 4.811 4.120 -0.000 0.000 0.309 322 V C 0.632 176.821 176.094 0.159 0.000 1.114 322 V CA -0.636 61.751 62.300 0.146 0.000 0.940 322 V CB 2.391 34.373 31.823 0.265 0.000 1.021 322 V HN 1.372 nan 8.190 nan 0.000 0.426 323 T N -0.738 113.904 114.554 0.146 0.000 2.816 323 T HA 0.188 4.538 4.350 -0.000 0.000 0.282 323 T C 0.734 175.544 174.700 0.183 0.000 0.993 323 T CA -0.329 61.855 62.100 0.140 0.000 0.994 323 T CB 0.834 69.758 68.868 0.094 0.000 1.025 323 T HN 0.600 nan 8.240 nan 0.000 0.529 324 D N -0.051 120.446 120.400 0.163 0.000 2.144 324 D HA -0.113 4.527 4.640 -0.000 0.000 0.199 324 D C 1.814 178.154 176.300 0.067 0.000 0.984 324 D CA 1.347 55.424 54.000 0.128 0.000 0.834 324 D CB -0.155 40.724 40.800 0.131 0.000 0.955 324 D HN 0.866 nan 8.370 nan 0.000 0.465 325 E N 0.720 120.962 120.200 0.071 0.000 2.072 325 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 325 E C 1.729 178.359 176.600 0.050 0.000 0.985 325 E CA 0.852 57.283 56.400 0.051 0.000 0.801 325 E CB 0.188 29.915 29.700 0.045 0.000 0.750 325 E HN 0.322 nan 8.360 nan 0.000 0.452 326 E N 0.249 120.486 120.200 0.063 0.000 2.047 326 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 326 E C 2.106 178.735 176.600 0.049 0.000 0.987 326 E CA 0.888 57.327 56.400 0.064 0.000 0.799 326 E CB -0.163 29.591 29.700 0.090 0.000 0.752 326 E HN 0.314 nan 8.360 nan 0.000 0.449 327 A N 1.361 124.183 122.820 0.004 0.000 1.908 327 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 327 A C 2.156 179.716 177.584 -0.039 0.000 1.181 327 A CA 1.047 52.999 52.037 -0.141 0.000 0.627 327 A CB -0.504 18.110 19.000 -0.644 0.000 0.818 327 A HN 0.153 nan 8.150 nan 0.000 0.445 328 L N -0.181 121.039 121.223 -0.006 0.000 2.083 328 L HA -0.124 4.216 4.340 -0.000 0.000 0.209 328 L C 2.265 179.290 176.870 0.258 0.000 1.083 328 L CA 1.892 56.778 54.840 0.077 0.000 0.752 328 L CB -0.645 41.442 42.059 0.047 0.000 0.899 328 L HN 0.361 nan 8.230 nan 0.000 0.433 329 K N -1.177 119.319 120.400 0.161 0.000 2.025 329 K HA -0.104 4.216 4.320 -0.000 0.000 0.207 329 K C 2.048 178.754 176.600 0.176 0.000 1.049 329 K CA 1.303 57.683 56.287 0.155 0.000 0.933 329 K CB -0.294 32.247 32.500 0.067 0.000 0.714 329 K HN 0.365 nan 8.250 nan 0.000 0.438 330 A N 1.236 124.130 122.820 0.122 0.000 1.940 330 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 330 A C 1.987 179.635 177.584 0.107 0.000 1.176 330 A CA 1.364 53.454 52.037 0.088 0.000 0.631 330 A CB -0.800 18.236 19.000 0.061 0.000 0.814 330 A HN 0.374 nan 8.150 nan 0.000 0.446 331 F N 0.425 120.369 119.950 -0.010 0.000 2.065 331 F HA -0.301 4.226 4.527 -0.000 0.000 0.298 331 F C 2.304 178.054 175.800 -0.083 0.000 1.112 331 F CA 2.644 60.600 58.000 -0.073 0.000 1.212 331 F CB -0.508 38.414 39.000 -0.130 0.000 0.975 331 F HN 0.418 nan 8.300 nan 0.000 0.476 332 H N -0.991 118.180 119.070 0.169 0.000 2.357 332 H HA -0.108 4.448 4.556 -0.000 0.000 0.301 332 H C 2.081 177.385 175.328 -0.041 0.000 1.082 332 H CA 1.621 57.701 56.048 0.053 0.000 1.342 332 H CB -0.379 29.447 29.762 0.106 0.000 1.389 332 H HN 0.256 nan 8.280 nan 0.000 0.511 333 E N 0.938 121.204 120.200 0.110 0.000 2.038 333 E HA -0.145 4.205 4.350 -0.000 0.000 0.195 333 E C 2.187 178.771 176.600 -0.027 0.000 1.000 333 E CA 0.850 57.270 56.400 0.033 0.000 0.803 333 E CB -0.472 29.245 29.700 0.030 0.000 0.750 333 E HN 0.376 nan 8.360 nan 0.000 0.448 334 L N 0.127 121.313 121.223 -0.060 0.000 2.042 334 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 334 L C 2.244 179.034 176.870 -0.133 0.000 1.076 334 L CA 1.817 56.602 54.840 -0.092 0.000 0.749 334 L CB -0.483 41.510 42.059 -0.111 0.000 0.893 334 L HN 0.212 nan 8.230 nan 0.000 0.432 335 S N -0.359 115.220 115.700 -0.203 0.000 2.348 335 S HA -0.180 4.290 4.470 -0.000 0.000 0.221 335 S C 1.880 176.409 174.600 -0.118 0.000 1.033 335 S CA 1.223 59.294 58.200 -0.215 0.000 1.010 335 S CB -0.195 62.817 63.200 -0.314 0.000 0.891 335 S HN 0.453 nan 8.310 nan 0.000 0.442 336 R N 0.431 120.890 120.500 -0.069 0.000 2.075 336 R HA -0.001 4.339 4.340 -0.000 0.000 0.232 336 R C 2.413 178.690 176.300 -0.039 0.000 1.126 336 R CA 1.605 57.684 56.100 -0.036 0.000 0.963 336 R CB -0.793 29.505 30.300 -0.004 0.000 0.858 336 R HN 0.340 nan 8.270 nan 0.000 0.435 337 T N 0.731 115.260 114.554 -0.041 0.000 2.851 337 T HA -0.014 4.336 4.350 -0.000 0.000 0.262 337 T C 1.287 175.965 174.700 -0.037 0.000 1.043 337 T CA 0.961 63.038 62.100 -0.038 0.000 1.140 337 T CB 0.122 68.967 68.868 -0.038 0.000 0.872 337 T HN 0.159 nan 8.240 nan 0.000 0.446 338 E N -0.084 120.091 120.200 -0.042 0.000 2.526 338 E HA 0.272 4.622 4.350 -0.000 0.000 0.208 338 E C 1.215 177.763 176.600 -0.087 0.000 0.997 338 E CA 0.186 56.571 56.400 -0.025 0.000 0.961 338 E CB 0.623 30.344 29.700 0.036 0.000 1.030 338 E HN 0.487 nan 8.360 nan 0.000 0.483 339 G N 2.180 110.921 108.800 -0.097 0.000 2.221 339 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.265 339 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.265 339 G C 0.167 174.976 174.900 -0.152 0.000 1.041 339 G CA 0.401 45.431 45.100 -0.116 0.000 0.807 339 G HN 0.251 nan 8.290 nan 0.000 0.502 340 I N 0.379 120.850 120.570 -0.166 0.000 2.468 340 I HA 0.377 4.547 4.170 -0.000 0.000 0.285 340 I C 0.304 176.287 176.117 -0.222 0.000 1.039 340 I CA -0.981 60.212 61.300 -0.179 0.000 1.074 340 I CB 1.645 39.543 38.000 -0.170 0.000 1.228 340 I HN -0.048 nan 8.210 nan 0.000 0.436 341 I N 8.674 129.099 120.570 -0.242 0.000 2.291 341 I HA 0.257 4.427 4.170 -0.000 0.000 0.292 341 I C -2.013 173.937 176.117 -0.277 0.000 1.064 341 I CA -1.550 59.521 61.300 -0.382 0.000 1.269 341 I CB 0.642 38.450 38.000 -0.319 0.000 1.418 341 I HN 0.253 nan 8.210 nan 0.000 0.485 342 P HA 0.290 nan 4.420 nan 0.000 0.281 342 P C -0.665 176.683 177.300 0.079 0.000 1.264 342 P CA -0.475 62.572 63.100 -0.089 0.000 0.824 342 P CB 1.367 33.026 31.700 -0.068 0.000 1.092 343 A N 1.519 124.398 122.820 0.099 0.000 2.351 343 A HA 0.211 4.531 4.320 -0.000 0.000 0.257 343 A C 1.697 179.372 177.584 0.151 0.000 1.087 343 A CA -0.483 51.636 52.037 0.137 0.000 0.798 343 A CB -0.584 18.468 19.000 0.085 0.000 1.033 343 A HN 0.608 nan 8.150 nan 0.000 0.488 344 L N 0.340 121.624 121.223 0.103 0.000 2.127 344 L HA -0.204 4.136 4.340 -0.000 0.000 0.211 344 L C 2.279 179.159 176.870 0.016 0.000 1.089 344 L CA 1.567 56.410 54.840 0.006 0.000 0.757 344 L CB -0.438 41.568 42.059 -0.087 0.000 0.899 344 L HN 0.836 nan 8.230 nan 0.000 0.434 345 E N -0.189 120.069 120.200 0.098 0.000 2.031 345 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 345 E C 2.337 179.031 176.600 0.157 0.000 0.994 345 E CA 1.572 58.079 56.400 0.178 0.000 0.800 345 E CB -0.245 29.518 29.700 0.104 0.000 0.752 345 E HN 0.269 nan 8.360 nan 0.000 0.447 346 S N 0.571 116.323 115.700 0.087 0.000 2.382 346 S HA -0.172 4.298 4.470 -0.000 0.000 0.228 346 S C 2.094 176.734 174.600 0.068 0.000 1.027 346 S CA 0.930 59.168 58.200 0.063 0.000 0.991 346 S CB -0.423 62.803 63.200 0.043 0.000 0.823 346 S HN 0.414 nan 8.310 nan 0.000 0.469 347 A N 1.686 124.534 122.820 0.046 0.000 2.032 347 A HA -0.213 4.107 4.320 -0.000 0.000 0.221 347 A C 1.816 179.394 177.584 -0.010 0.000 1.165 347 A CA 1.453 53.500 52.037 0.017 0.000 0.645 347 A CB -0.786 18.236 19.000 0.037 0.000 0.807 347 A HN 0.545 nan 8.150 nan 0.000 0.453 348 H N -0.633 118.476 119.070 0.065 0.000 2.357 348 H HA -0.012 4.544 4.556 -0.000 0.000 0.301 348 H C 2.595 177.969 175.328 0.078 0.000 1.082 348 H CA 1.478 57.562 56.048 0.060 0.000 1.342 348 H CB -0.437 29.341 29.762 0.027 0.000 1.389 348 H HN 0.543 nan 8.280 nan 0.000 0.511 349 A N 0.697 123.628 122.820 0.185 0.000 1.898 349 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 349 A C 2.835 180.505 177.584 0.144 0.000 1.181 349 A CA 1.380 53.504 52.037 0.144 0.000 0.620 349 A CB -0.816 18.236 19.000 0.087 0.000 0.819 349 A HN 0.191 nan 8.150 nan 0.000 0.442 350 V N 0.043 120.019 119.914 0.102 0.000 2.287 350 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 350 V C 3.067 179.207 176.094 0.077 0.000 1.053 350 V CA 2.026 64.371 62.300 0.074 0.000 1.027 350 V CB -1.336 30.514 31.823 0.045 0.000 0.646 350 V HN 0.625 nan 8.190 nan 0.000 0.447 351 A N -0.850 122.027 122.820 0.094 0.000 1.865 351 A HA -0.305 4.015 4.320 -0.000 0.000 0.217 351 A C 2.185 179.831 177.584 0.103 0.000 1.191 351 A CA 2.336 54.427 52.037 0.090 0.000 0.623 351 A CB -0.929 18.134 19.000 0.105 0.000 0.826 351 A HN 0.637 nan 8.150 nan 0.000 0.444 352 Y N 0.486 120.815 120.300 0.048 0.000 2.145 352 Y HA -0.109 4.441 4.550 -0.000 0.000 0.286 352 Y C 2.682 178.595 175.900 0.022 0.000 1.145 352 Y CA 1.531 59.652 58.100 0.034 0.000 1.148 352 Y CB -0.432 38.049 38.460 0.035 0.000 0.981 352 Y HN 0.323 nan 8.280 nan 0.000 0.507 353 A N 0.331 123.215 122.820 0.106 0.000 1.978 353 A HA -0.257 4.063 4.320 -0.000 0.000 0.220 353 A C 2.281 179.821 177.584 -0.074 0.000 1.170 353 A CA 2.099 54.148 52.037 0.021 0.000 0.636 353 A CB -0.799 18.249 19.000 0.081 0.000 0.810 353 A HN 0.634 nan 8.150 nan 0.000 0.448 354 M N -0.252 119.314 119.600 -0.057 0.000 2.086 354 M HA -0.187 4.293 4.480 -0.000 0.000 0.261 354 M C 2.221 178.454 176.300 -0.111 0.000 1.067 354 M CA 2.170 57.431 55.300 -0.064 0.000 1.116 354 M CB -0.341 32.239 32.600 -0.033 0.000 1.348 354 M HN 0.628 nan 8.290 nan 0.000 0.407 355 K N 0.133 120.430 120.400 -0.172 0.000 2.228 355 K HA -0.046 4.274 4.320 -0.000 0.000 0.202 355 K C 1.927 178.375 176.600 -0.253 0.000 1.051 355 K CA 0.832 57.004 56.287 -0.192 0.000 0.960 355 K CB -0.436 31.949 32.500 -0.192 0.000 0.743 355 K HN 0.291 nan 8.250 nan 0.000 0.458 356 L N 1.217 122.206 121.223 -0.390 0.000 2.109 356 L HA -0.003 4.337 4.340 -0.000 0.000 0.207 356 L C 2.387 179.164 176.870 -0.155 0.000 1.086 356 L CA 1.726 56.364 54.840 -0.337 0.000 0.760 356 L CB -0.754 41.044 42.059 -0.435 0.000 0.910 356 L HN 0.379 nan 8.230 nan 0.000 0.437 357 A N 0.121 122.870 122.820 -0.119 0.000 1.933 357 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 357 A C 2.343 179.895 177.584 -0.054 0.000 1.175 357 A CA 1.792 53.792 52.037 -0.060 0.000 0.628 357 A CB -0.493 18.483 19.000 -0.041 0.000 0.814 357 A HN 0.461 nan 8.150 nan 0.000 0.444 358 K N -0.271 120.088 120.400 -0.068 0.000 2.209 358 K HA -0.136 4.184 4.320 -0.000 0.000 0.204 358 K C 0.535 177.108 176.600 -0.046 0.000 1.048 358 K CA 1.365 57.620 56.287 -0.053 0.000 0.940 358 K CB 0.018 32.483 32.500 -0.057 0.000 0.729 358 K HN 0.338 nan 8.250 nan 0.000 0.451 359 E N 0.208 120.374 120.200 -0.056 0.000 2.419 359 E HA 0.109 4.459 4.350 -0.000 0.000 0.190 359 E C -0.042 176.538 176.600 -0.032 0.000 1.040 359 E CA 0.262 56.636 56.400 -0.043 0.000 0.900 359 E CB 0.197 29.867 29.700 -0.050 0.000 1.054 359 E HN 0.369 nan 8.360 nan 0.000 0.462 360 M N -0.188 119.395 119.600 -0.029 0.000 2.761 360 M HA 0.262 4.742 4.480 -0.000 0.000 0.305 360 M C 0.199 176.491 176.300 -0.012 0.000 1.235 360 M CA -0.923 54.365 55.300 -0.019 0.000 0.850 360 M CB 2.013 34.602 32.600 -0.017 0.000 1.744 360 M HN -0.182 nan 8.290 nan 0.000 0.480 361 S N 0.034 115.729 115.700 -0.008 0.000 2.601 361 S HA 0.352 4.822 4.470 -0.000 0.000 0.271 361 S C 0.698 175.300 174.600 0.002 0.000 1.305 361 S CA -0.760 57.438 58.200 -0.004 0.000 1.022 361 S CB 1.009 64.206 63.200 -0.004 0.000 0.940 361 S HN 0.732 nan 8.310 nan 0.000 0.525 362 R N 1.153 121.656 120.500 0.004 0.000 2.316 362 R HA -0.100 4.240 4.340 -0.000 0.000 0.232 362 R C 0.675 176.984 176.300 0.014 0.000 1.137 362 R CA 1.454 57.560 56.100 0.011 0.000 1.012 362 R CB -0.496 29.809 30.300 0.009 0.000 0.859 362 R HN 0.874 nan 8.270 nan 0.000 0.474 363 D N -0.250 120.155 120.400 0.008 0.000 2.369 363 D HA 0.011 4.651 4.640 -0.000 0.000 0.211 363 D C -0.018 176.286 176.300 0.007 0.000 1.077 363 D CA -0.054 53.949 54.000 0.005 0.000 0.842 363 D CB 0.203 41.002 40.800 -0.002 0.000 0.947 363 D HN 0.159 nan 8.370 nan 0.000 0.509 364 E N 0.537 120.744 120.200 0.012 0.000 2.314 364 E HA 0.539 4.889 4.350 -0.000 0.000 0.262 364 E C -0.088 176.532 176.600 0.033 0.000 1.093 364 E CA -0.605 55.802 56.400 0.011 0.000 0.908 364 E CB 2.071 31.774 29.700 0.004 0.000 1.091 364 E HN 0.118 nan 8.360 nan 0.000 0.425 365 I N 2.119 122.703 120.570 0.023 0.000 2.466 365 I HA 0.372 4.542 4.170 -0.000 0.000 0.289 365 I C -0.535 175.603 176.117 0.036 0.000 1.026 365 I CA -0.510 60.821 61.300 0.051 0.000 1.078 365 I CB 1.252 39.251 38.000 -0.002 0.000 1.249 365 I HN 0.254 nan 8.210 nan 0.000 0.429 366 I N 6.769 127.396 120.570 0.096 0.000 2.465 366 I HA 0.486 4.656 4.170 -0.000 0.000 0.291 366 I C -0.593 175.594 176.117 0.117 0.000 1.014 366 I CA -0.608 60.733 61.300 0.068 0.000 1.093 366 I CB 2.308 40.346 38.000 0.064 0.000 1.267 366 I HN 0.363 nan 8.210 nan 0.000 0.431 367 I N 6.366 126.967 120.570 0.051 0.000 2.389 367 I HA 0.388 4.558 4.170 -0.000 0.000 0.288 367 I C -0.602 175.560 176.117 0.076 0.000 0.999 367 I CA -0.815 60.532 61.300 0.077 0.000 1.129 367 I CB 1.972 39.963 38.000 -0.015 0.000 1.288 367 I HN 0.181 nan 8.210 nan 0.000 0.444 368 V N 5.942 125.919 119.914 0.105 0.000 2.483 368 V HA 0.235 4.355 4.120 -0.000 0.000 0.295 368 V C 0.243 176.385 176.094 0.080 0.000 1.035 368 V CA -0.765 61.589 62.300 0.090 0.000 0.896 368 V CB 1.774 33.649 31.823 0.088 0.000 0.986 368 V HN 0.707 nan 8.190 nan 0.000 0.447 369 N N 3.408 122.140 118.700 0.053 0.000 2.439 369 N HA 0.225 4.965 4.740 -0.000 0.000 0.243 369 N C -0.685 174.832 175.510 0.012 0.000 1.088 369 N CA -0.689 52.377 53.050 0.027 0.000 0.940 369 N CB 0.644 39.117 38.487 -0.024 0.000 1.180 369 N HN 0.525 nan 8.380 nan 0.000 0.505 370 L N 4.614 125.857 121.223 0.034 0.000 2.395 370 L HA 0.082 4.422 4.340 -0.000 0.000 0.268 370 L C 1.584 178.463 176.870 0.015 0.000 1.223 370 L CA 0.200 55.056 54.840 0.026 0.000 1.093 370 L CB 0.058 42.139 42.059 0.037 0.000 1.349 370 L HN 0.549 nan 8.230 nan 0.000 0.427 371 S N 1.040 116.729 115.700 -0.019 0.000 2.440 371 S HA 0.109 4.579 4.470 -0.000 0.000 0.238 371 S C 0.911 175.568 174.600 0.096 0.000 1.010 371 S CA 0.509 58.692 58.200 -0.027 0.000 0.972 371 S CB -0.361 62.733 63.200 -0.177 0.000 0.774 371 S HN 0.692 nan 8.310 nan 0.000 0.501 372 G N 0.645 109.484 108.800 0.066 0.000 2.523 372 G HA2 0.529 4.489 3.960 -0.000 0.000 0.291 372 G HA3 0.529 4.489 3.960 -0.000 0.000 0.291 372 G C -1.375 173.546 174.900 0.034 0.000 1.450 372 G CA -1.321 43.819 45.100 0.065 0.000 0.790 372 G HN 0.453 nan 8.290 nan 0.000 0.496 373 R N -0.757 119.754 120.500 0.018 0.000 2.500 373 R HA 0.612 4.952 4.340 -0.000 0.000 0.275 373 R C 0.910 177.228 176.300 0.031 0.000 1.051 373 R CA -0.078 56.023 56.100 0.001 0.000 1.088 373 R CB 1.321 31.610 30.300 -0.018 0.000 1.063 373 R HN 0.672 nan 8.270 nan 0.000 0.511 374 G N 0.533 109.357 108.800 0.040 0.000 3.233 374 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.227 374 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.227 374 G C 0.419 175.395 174.900 0.127 0.000 1.175 374 G CA -0.250 44.937 45.100 0.144 0.000 0.781 374 G HN 0.734 nan 8.290 nan 0.000 0.542 375 D N 1.926 122.358 120.400 0.054 0.000 2.133 375 D HA -0.184 4.456 4.640 -0.000 0.000 0.195 375 D C 2.428 178.755 176.300 0.044 0.000 0.997 375 D CA 1.413 55.437 54.000 0.041 0.000 0.840 375 D CB 0.041 40.848 40.800 0.012 0.000 0.947 375 D HN 0.599 nan 8.370 nan 0.000 0.452 376 K N 0.690 121.112 120.400 0.037 0.000 2.280 376 K HA -0.133 4.187 4.320 -0.000 0.000 0.202 376 K C 0.723 177.334 176.600 0.019 0.000 1.047 376 K CA 1.287 57.588 56.287 0.024 0.000 0.942 376 K CB 0.109 32.619 32.500 0.018 0.000 0.739 376 K HN -0.004 nan 8.250 nan 0.000 0.457 377 D N 0.934 121.354 120.400 0.033 0.000 2.363 377 D HA 0.102 4.742 4.640 -0.000 0.000 0.214 377 D C 1.716 177.982 176.300 -0.056 0.000 1.093 377 D CA 0.003 53.987 54.000 -0.027 0.000 0.837 377 D CB 0.255 41.013 40.800 -0.071 0.000 0.948 377 D HN 0.186 nan 8.370 nan 0.000 0.507 378 L N 0.708 121.942 121.223 0.019 0.000 2.013 378 L HA -0.200 4.140 4.340 -0.000 0.000 0.212 378 L C 2.060 178.917 176.870 -0.023 0.000 1.073 378 L CA 1.250 56.104 54.840 0.023 0.000 0.753 378 L CB -0.288 41.800 42.059 0.049 0.000 0.890 378 L HN -0.045 nan 8.230 nan 0.000 0.432 379 D N 0.133 120.521 120.400 -0.019 0.000 2.092 379 D HA -0.180 4.460 4.640 -0.000 0.000 0.193 379 D C 2.288 178.562 176.300 -0.043 0.000 0.994 379 D CA 1.218 55.205 54.000 -0.022 0.000 0.828 379 D CB -0.006 40.786 40.800 -0.012 0.000 0.963 379 D HN 0.166 nan 8.370 nan 0.000 0.450 380 I N 1.079 121.611 120.570 -0.064 0.000 2.087 380 I HA -0.252 3.918 4.170 -0.000 0.000 0.240 380 I C 2.670 178.719 176.117 -0.113 0.000 1.054 380 I CA 0.929 62.180 61.300 -0.082 0.000 1.311 380 I CB -1.374 36.561 38.000 -0.109 0.000 1.024 380 I HN -0.066 nan 8.210 nan 0.000 0.402 381 V N 1.113 120.908 119.914 -0.199 0.000 2.237 381 V HA -0.259 3.861 4.120 -0.000 0.000 0.245 381 V C 2.638 178.684 176.094 -0.080 0.000 1.046 381 V CA 1.438 63.600 62.300 -0.230 0.000 1.007 381 V CB -0.827 30.698 31.823 -0.497 0.000 0.638 381 V HN 0.420 nan 8.190 nan 0.000 0.445 382 L N 0.457 121.653 121.223 -0.046 0.000 2.137 382 L HA -0.269 4.071 4.340 -0.000 0.000 0.213 382 L C 2.333 179.205 176.870 0.003 0.000 1.085 382 L CA 2.545 57.387 54.840 0.003 0.000 0.760 382 L CB -0.811 41.252 42.059 0.007 0.000 0.893 382 L HN 0.469 nan 8.230 nan 0.000 0.434 383 K N -0.391 120.002 120.400 -0.013 0.000 1.965 383 K HA -0.153 4.167 4.320 -0.000 0.000 0.214 383 K C 2.169 178.768 176.600 -0.001 0.000 1.042 383 K CA 2.277 58.560 56.287 -0.006 0.000 0.950 383 K CB -0.311 32.183 32.500 -0.011 0.000 0.733 383 K HN 0.312 nan 8.250 nan 0.000 0.441 384 V N 0.544 120.454 119.914 -0.007 0.000 2.231 384 V HA -0.200 3.920 4.120 -0.000 0.000 0.248 384 V C 1.469 177.571 176.094 0.013 0.000 1.054 384 V CA 1.737 64.038 62.300 0.002 0.000 1.015 384 V CB -1.215 30.606 31.823 -0.003 0.000 0.638 384 V HN 0.491 nan 8.190 nan 0.000 0.444 385 S N 0.000 115.718 115.700 0.031 0.000 2.498 385 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 385 S CA 0.000 58.231 58.200 0.052 0.000 1.107 385 S CB 0.000 63.286 63.200 0.143 0.000 0.593 385 S HN 0.000 nan 8.310 nan 0.000 0.517