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 3a9w_1_B DATA FIRST_RESID 1 DATA SEQUENCE MILVTGSSGQ IGTELVPYLA EKYGKKNVIA SDIVQRDTGG IKFITLDVSN DATA SEQUENCE RDEIDRAVEK YSIDAIFHLA GILSAKGEKD PALAYKVNMN GTYNILEAAK DATA SEQUENCE QHRVEKVVIP STIGVFGPET PKNKVPSITI TRPRTMFGVT KIAAELLGQY DATA SEQUENCE YYEKFGLDVR SLRYPGIISY KAEPTAGTTD YAVEIFYYAV KREKYKCYLA DATA SEQUENCE PNRALPMMYM PDALKALVDL YEADRDKLVL RNGYNVTAYT FTPSELYSKI DATA SEQUENCE KERIPEFEIE YKEDFRDKIA ATWPESLDSS EASNEWGFSI EYDLDRTIDD DATA SEQUENCE MIDHISEKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.333 176.300 0.055 0.000 1.140 1 M CA 0.000 55.333 55.300 0.054 0.000 0.988 1 M CB 0.000 32.641 32.600 0.068 0.000 1.302 2 I N 4.796 125.402 120.570 0.060 0.000 2.339 2 I HA 0.484 4.655 4.170 0.003 0.000 0.290 2 I C -1.037 175.110 176.117 0.050 0.000 0.994 2 I CA -0.970 60.379 61.300 0.081 0.000 1.191 2 I CB 1.497 39.569 38.000 0.121 0.000 1.343 2 I HN 0.604 nan 8.210 nan 0.000 0.458 3 L N 8.986 130.236 121.223 0.045 0.000 2.295 3 L HA 0.578 4.919 4.340 0.003 0.000 0.285 3 L C -0.381 176.522 176.870 0.055 0.000 1.035 3 L CA -0.420 54.422 54.840 0.004 0.000 0.806 3 L CB 1.654 43.696 42.059 -0.029 0.000 1.214 3 L HN 0.417 nan 8.230 nan 0.000 0.426 4 V N 1.770 121.693 119.914 0.015 0.000 2.384 4 V HA 0.728 4.850 4.120 0.003 0.000 0.287 4 V C 0.200 176.304 176.094 0.015 0.000 1.020 4 V CA -0.009 62.318 62.300 0.045 0.000 0.850 4 V CB 0.741 32.560 31.823 -0.007 0.000 0.987 4 V HN 0.919 nan 8.190 nan 0.000 0.436 5 T N 0.935 115.524 114.554 0.059 0.000 2.918 5 T HA 0.623 4.974 4.350 0.003 0.000 0.283 5 T C 1.077 175.791 174.700 0.023 0.000 1.001 5 T CA 0.241 62.372 62.100 0.052 0.000 1.041 5 T CB 1.074 70.040 68.868 0.163 0.000 1.028 5 T HN 2.530 nan 8.240 nan 0.000 0.511 6 G N 1.395 110.206 108.800 0.018 0.000 2.395 6 G HA2 -0.293 3.669 3.960 0.003 0.000 0.300 6 G HA3 -0.293 3.669 3.960 0.003 0.000 0.300 6 G C 0.819 175.730 174.900 0.019 0.000 0.998 6 G CA 0.606 45.715 45.100 0.014 0.000 1.046 6 G HN 1.549 nan 8.290 nan 0.000 0.513 7 S N -1.434 114.293 115.700 0.044 0.000 2.474 7 S HA 0.048 4.519 4.470 0.003 0.000 0.235 7 S C 2.088 176.715 174.600 0.044 0.000 0.997 7 S CA 1.397 59.624 58.200 0.045 0.000 0.949 7 S CB 0.128 63.380 63.200 0.086 0.000 0.766 7 S HN 0.490 nan 8.310 nan 0.000 0.517 8 S N 1.283 117.020 115.700 0.062 0.000 2.562 8 S HA 0.325 4.797 4.470 0.003 0.000 0.221 8 S C 1.311 175.909 174.600 -0.004 0.000 0.975 8 S CA 0.164 58.380 58.200 0.027 0.000 0.918 8 S CB -0.243 62.979 63.200 0.037 0.000 0.772 8 S HN 0.756 nan 8.310 nan 0.000 0.531 9 G N 0.710 109.505 108.800 -0.008 0.000 2.516 9 G HA2 0.109 4.071 3.960 0.003 0.000 0.276 9 G HA3 0.109 4.071 3.960 0.003 0.000 0.276 9 G C 0.530 175.402 174.900 -0.047 0.000 1.390 9 G CA -0.336 44.751 45.100 -0.023 0.000 1.050 9 G HN 0.275 nan 8.290 nan 0.000 0.519 10 Q N -1.390 118.377 119.800 -0.055 0.000 2.096 10 Q HA -0.116 4.225 4.340 0.003 0.000 0.204 10 Q C 2.447 178.373 176.000 -0.123 0.000 0.982 10 Q CA 1.425 57.178 55.803 -0.083 0.000 0.850 10 Q CB -0.151 28.539 28.738 -0.080 0.000 0.901 10 Q HN 0.626 nan 8.270 nan 0.000 0.422 11 I N -0.597 119.902 120.570 -0.118 0.000 2.339 11 I HA -0.070 4.102 4.170 0.003 0.000 0.245 11 I C 2.382 178.421 176.117 -0.130 0.000 1.096 11 I CA 0.741 61.953 61.300 -0.147 0.000 1.408 11 I CB -0.651 37.278 38.000 -0.118 0.000 1.092 11 I HN 0.308 nan 8.210 nan 0.000 0.423 12 G N 0.701 109.449 108.800 -0.087 0.000 2.505 12 G HA2 -0.285 3.677 3.960 0.003 0.000 0.220 12 G HA3 -0.285 3.677 3.960 0.003 0.000 0.220 12 G C 1.643 176.495 174.900 -0.079 0.000 1.145 12 G CA 1.717 46.774 45.100 -0.072 0.000 0.761 12 G HN 0.270 nan 8.290 nan 0.000 0.571 13 T N 0.562 115.067 114.554 -0.082 0.000 2.699 13 T HA -0.093 4.258 4.350 0.003 0.000 0.268 13 T C 2.202 176.838 174.700 -0.107 0.000 1.036 13 T CA 1.711 63.761 62.100 -0.084 0.000 1.147 13 T CB -0.135 68.680 68.868 -0.089 0.000 0.862 13 T HN 0.525 nan 8.240 nan 0.000 0.446 14 E N -0.097 120.014 120.200 -0.148 0.000 2.216 14 E HA 0.111 4.463 4.350 0.003 0.000 0.192 14 E C 2.053 178.569 176.600 -0.140 0.000 0.973 14 E CA 0.114 56.414 56.400 -0.166 0.000 0.851 14 E CB -0.077 29.474 29.700 -0.249 0.000 0.804 14 E HN 0.226 nan 8.360 nan 0.000 0.477 15 L N 1.076 122.199 121.223 -0.167 0.000 2.093 15 L HA -0.129 4.213 4.340 0.003 0.000 0.208 15 L C 2.140 178.936 176.870 -0.123 0.000 1.085 15 L CA 1.175 55.904 54.840 -0.184 0.000 0.755 15 L CB -0.194 41.715 42.059 -0.250 0.000 0.904 15 L HN -0.090 nan 8.230 nan 0.000 0.435 16 V N 1.080 120.932 119.914 -0.103 0.000 2.255 16 V HA -0.201 3.921 4.120 0.003 0.000 0.247 16 V C -0.266 175.798 176.094 -0.050 0.000 1.051 16 V CA 2.432 64.686 62.300 -0.077 0.000 1.018 16 V CB -1.935 29.863 31.823 -0.043 0.000 0.641 16 V HN 0.414 nan 8.190 nan 0.000 0.445 17 P HA -0.148 nan 4.420 nan 0.000 0.223 17 P C 1.433 178.717 177.300 -0.027 0.000 1.151 17 P CA 1.331 64.412 63.100 -0.031 0.000 0.787 17 P CB -0.084 31.599 31.700 -0.029 0.000 0.788 18 Y N 0.738 120.947 120.300 -0.151 0.000 2.200 18 Y HA -0.105 4.446 4.550 0.003 0.000 0.290 18 Y C 2.304 178.076 175.900 -0.213 0.000 1.137 18 Y CA 1.371 59.368 58.100 -0.171 0.000 1.163 18 Y CB -0.826 37.525 38.460 -0.182 0.000 0.988 18 Y HN -0.252 nan 8.280 nan 0.000 0.518 19 L N -0.731 120.454 121.223 -0.064 0.000 2.027 19 L HA -0.185 4.156 4.340 0.003 0.000 0.206 19 L C 2.782 179.577 176.870 -0.124 0.000 1.074 19 L CA 1.068 55.831 54.840 -0.128 0.000 0.745 19 L CB -0.997 41.000 42.059 -0.104 0.000 0.898 19 L HN 0.287 nan 8.230 nan 0.000 0.433 20 A N 0.254 123.028 122.820 -0.077 0.000 1.892 20 A HA -0.302 4.019 4.320 0.003 0.000 0.218 20 A C 2.179 179.702 177.584 -0.101 0.000 1.188 20 A CA 2.197 54.201 52.037 -0.054 0.000 0.631 20 A CB -0.588 18.390 19.000 -0.038 0.000 0.822 20 A HN 0.448 nan 8.150 nan 0.000 0.447 21 E N 0.025 120.129 120.200 -0.160 0.000 2.110 21 E HA -0.212 4.139 4.350 0.003 0.000 0.193 21 E C 1.961 178.406 176.600 -0.259 0.000 0.988 21 E CA 1.932 58.217 56.400 -0.192 0.000 0.804 21 E CB -0.178 29.390 29.700 -0.220 0.000 0.745 21 E HN 0.649 nan 8.360 nan 0.000 0.458 22 K N -1.444 118.702 120.400 -0.423 0.000 2.137 22 K HA -0.055 4.267 4.320 0.003 0.000 0.202 22 K C 0.909 177.232 176.600 -0.461 0.000 1.052 22 K CA 1.200 57.123 56.287 -0.606 0.000 0.961 22 K CB -0.011 31.856 32.500 -1.056 0.000 0.741 22 K HN 0.289 nan 8.250 nan 0.000 0.452 23 Y N -0.524 119.760 120.300 -0.027 0.000 2.527 23 Y HA 0.318 4.870 4.550 0.002 0.000 0.247 23 Y C 0.173 176.076 175.900 0.005 0.000 1.138 23 Y CA -0.491 57.616 58.100 0.011 0.000 1.228 23 Y CB 1.850 40.337 38.460 0.045 0.000 1.252 23 Y HN 0.187 nan 8.280 nan 0.000 0.531 24 G N 1.161 110.008 108.800 0.079 0.000 2.785 24 G HA2 -0.227 3.735 3.960 0.003 0.000 0.686 24 G HA3 -0.227 3.735 3.960 0.003 0.000 0.686 24 G C -0.118 174.809 174.900 0.044 0.000 1.155 24 G CA -0.658 44.472 45.100 0.050 0.000 0.760 24 G HN 0.207 nan 8.290 nan 0.000 0.624 25 K N 0.932 121.345 120.400 0.021 0.000 2.147 25 K HA -0.058 4.263 4.320 0.003 0.000 0.205 25 K C 2.376 178.991 176.600 0.025 0.000 1.049 25 K CA 2.011 58.307 56.287 0.015 0.000 0.936 25 K CB -0.180 32.324 32.500 0.007 0.000 0.722 25 K HN 0.775 nan 8.250 nan 0.000 0.446 26 K N 0.261 120.681 120.400 0.033 0.000 2.365 26 K HA 0.031 4.353 4.320 0.003 0.000 0.199 26 K C 0.802 177.430 176.600 0.046 0.000 1.045 26 K CA 1.107 57.417 56.287 0.038 0.000 0.962 26 K CB -0.012 32.512 32.500 0.040 0.000 0.759 26 K HN 0.011 nan 8.250 nan 0.000 0.469 27 N N 0.979 119.712 118.700 0.055 0.000 2.270 27 N HA 0.067 4.809 4.740 0.003 0.000 0.198 27 N C -0.815 174.730 175.510 0.058 0.000 1.117 27 N CA 0.139 53.228 53.050 0.065 0.000 0.845 27 N CB 0.874 39.415 38.487 0.089 0.000 0.980 27 N HN -0.024 nan 8.380 nan 0.000 0.486 28 V N 1.673 121.608 119.914 0.035 0.000 2.604 28 V HA 0.490 4.612 4.120 0.003 0.000 0.305 28 V C -0.198 175.877 176.094 -0.032 0.000 1.043 28 V CA -1.106 61.200 62.300 0.011 0.000 0.888 28 V CB 2.558 34.383 31.823 0.004 0.000 0.995 28 V HN -0.002 nan 8.190 nan 0.000 0.429 29 I N 3.203 123.730 120.570 -0.070 0.000 2.436 29 I HA 0.891 5.063 4.170 0.003 0.000 0.289 29 I C 0.131 176.166 176.117 -0.138 0.000 1.010 29 I CA -0.317 60.892 61.300 -0.152 0.000 1.098 29 I CB 1.495 39.307 38.000 -0.313 0.000 1.266 29 I HN 0.733 nan 8.210 nan 0.000 0.434 30 A N 5.241 127.991 122.820 -0.116 0.000 2.310 30 A HA 0.823 5.145 4.320 0.003 0.000 0.299 30 A C -0.270 177.147 177.584 -0.279 0.000 1.147 30 A CA 0.120 52.118 52.037 -0.064 0.000 0.818 30 A CB 0.634 19.703 19.000 0.115 0.000 1.096 30 A HN 1.001 nan 8.150 nan 0.000 0.495 31 S N 1.125 116.684 115.700 -0.235 0.000 2.537 31 S HA 0.761 5.232 4.470 0.003 0.000 0.271 31 S C -1.469 173.056 174.600 -0.125 0.000 1.148 31 S CA -0.622 57.321 58.200 -0.429 0.000 0.868 31 S CB 2.178 65.186 63.200 -0.321 0.000 1.115 31 S HN 0.859 nan 8.310 nan 0.000 0.461 32 D N 0.041 120.392 120.400 -0.082 0.000 2.769 32 D HA 0.270 4.911 4.640 0.003 0.000 0.309 32 D C 0.301 176.674 176.300 0.122 0.000 1.315 32 D CA -0.306 53.752 54.000 0.097 0.000 0.780 32 D CB 1.290 42.219 40.800 0.215 0.000 1.312 32 D HN 0.746 nan 8.370 nan 0.000 0.437 33 I N -1.193 119.443 120.570 0.111 0.000 3.793 33 I HA 0.321 4.492 4.170 0.003 0.000 0.315 33 I C -0.095 176.096 176.117 0.124 0.000 1.275 33 I CA 0.037 61.399 61.300 0.104 0.000 1.214 33 I CB 0.466 38.506 38.000 0.067 0.000 1.018 33 I HN -0.088 nan 8.210 nan 0.000 0.439 34 V N 1.875 121.874 119.914 0.143 0.000 2.577 34 V HA 0.300 4.422 4.120 0.003 0.000 0.303 34 V C -0.432 175.697 176.094 0.058 0.000 1.042 34 V CA -0.458 61.894 62.300 0.086 0.000 0.872 34 V CB 1.841 33.689 31.823 0.041 0.000 0.998 34 V HN 0.335 nan 8.190 nan 0.000 0.423 35 Q N 4.877 124.623 119.800 -0.091 0.000 2.259 35 Q HA 0.660 5.002 4.340 0.003 0.000 0.249 35 Q C -0.494 175.298 176.000 -0.347 0.000 0.914 35 Q CA -0.360 55.158 55.803 -0.475 0.000 0.904 35 Q CB 1.224 29.576 28.738 -0.644 0.000 1.213 35 Q HN 0.705 nan 8.270 nan 0.000 0.428 36 R N 1.959 122.214 120.500 -0.408 0.000 2.831 36 R HA 0.222 4.563 4.340 0.003 0.000 0.266 36 R C -1.449 174.709 176.300 -0.237 0.000 1.051 36 R CA -1.020 54.941 56.100 -0.231 0.000 0.943 36 R CB 1.109 31.331 30.300 -0.130 0.000 1.228 36 R HN 0.756 nan 8.270 nan 0.000 0.467 37 D N 0.546 120.861 120.400 -0.142 0.000 2.472 37 D HA -0.026 4.615 4.640 0.003 0.000 0.248 37 D C 0.610 176.864 176.300 -0.078 0.000 1.174 37 D CA 0.636 54.574 54.000 -0.103 0.000 0.883 37 D CB 0.765 41.525 40.800 -0.067 0.000 1.149 37 D HN 0.530 nan 8.370 nan 0.000 0.488 38 T N 0.807 115.325 114.554 -0.059 0.000 3.129 38 T HA 0.314 4.666 4.350 0.003 0.000 0.267 38 T C 1.315 176.007 174.700 -0.013 0.000 1.018 38 T CA -0.076 62.013 62.100 -0.019 0.000 0.903 38 T CB 0.229 69.115 68.868 0.031 0.000 1.067 38 T HN 0.597 nan 8.240 nan 0.000 0.549 39 G N 0.753 109.541 108.800 -0.021 0.000 2.323 39 G HA2 0.142 4.103 3.960 0.003 0.000 0.292 39 G HA3 0.142 4.103 3.960 0.003 0.000 0.292 39 G C 1.108 176.004 174.900 -0.007 0.000 1.040 39 G CA 0.437 45.528 45.100 -0.015 0.000 0.942 39 G HN 1.715 nan 8.290 nan 0.000 0.506 40 G N -1.504 107.295 108.800 -0.001 0.000 2.317 40 G HA2 -0.191 3.770 3.960 0.003 0.000 0.227 40 G HA3 -0.191 3.770 3.960 0.003 0.000 0.227 40 G C 0.482 175.392 174.900 0.017 0.000 1.042 40 G CA 0.240 45.344 45.100 0.007 0.000 0.623 40 G HN 1.273 nan 8.290 nan 0.000 0.509 41 I N 2.160 122.739 120.570 0.015 0.000 2.752 41 I HA 0.269 4.441 4.170 0.003 0.000 0.289 41 I C 1.006 177.148 176.117 0.042 0.000 1.197 41 I CA -0.853 60.459 61.300 0.020 0.000 1.432 41 I CB 0.729 38.737 38.000 0.013 0.000 1.359 41 I HN 0.378 nan 8.210 nan 0.000 0.571 42 K N 6.349 126.764 120.400 0.024 0.000 2.489 42 K HA 0.070 4.391 4.320 0.003 0.000 0.278 42 K C -1.113 175.506 176.600 0.030 0.000 1.000 42 K CA 0.552 56.851 56.287 0.020 0.000 1.012 42 K CB 0.063 32.541 32.500 -0.037 0.000 0.903 42 K HN 0.385 nan 8.250 nan 0.000 0.485 43 F N 6.387 126.287 119.950 -0.083 0.000 2.547 43 F HA 0.507 5.035 4.527 0.002 0.000 0.316 43 F C -0.928 174.823 175.800 -0.082 0.000 1.121 43 F CA -1.055 56.896 58.000 -0.082 0.000 0.911 43 F CB 1.040 40.011 39.000 -0.048 0.000 1.179 43 F HN 0.507 nan 8.300 nan 0.000 0.443 44 I N 1.989 122.010 120.570 -0.915 0.000 2.647 44 I HA 0.545 4.716 4.170 0.003 0.000 0.295 44 I C -0.871 174.781 176.117 -0.774 0.000 1.078 44 I CA -0.748 60.196 61.300 -0.592 0.000 1.048 44 I CB 2.141 39.924 38.000 -0.363 0.000 1.239 44 I HN 0.419 nan 8.210 nan 0.000 0.421 45 T N 6.339 120.728 114.554 -0.275 0.000 2.814 45 T HA 0.487 4.839 4.350 0.003 0.000 0.297 45 T C -0.492 174.144 174.700 -0.107 0.000 0.956 45 T CA 0.069 62.100 62.100 -0.115 0.000 1.123 45 T CB 0.653 69.558 68.868 0.062 0.000 0.902 45 T HN 0.458 nan 8.240 nan 0.000 0.528 46 L N 3.871 125.039 121.223 -0.091 0.000 2.528 46 L HA 0.415 4.756 4.340 0.003 0.000 0.267 46 L C -1.253 175.611 176.870 -0.011 0.000 0.961 46 L CA -0.715 54.092 54.840 -0.055 0.000 0.866 46 L CB 1.922 43.926 42.059 -0.091 0.000 1.248 46 L HN 0.437 nan 8.230 nan 0.000 0.404 47 D N 3.570 123.975 120.400 0.008 0.000 2.393 47 D HA 0.116 4.757 4.640 0.003 0.000 0.232 47 D C 1.448 177.763 176.300 0.025 0.000 1.192 47 D CA 0.113 54.127 54.000 0.025 0.000 0.882 47 D CB 1.333 42.151 40.800 0.030 0.000 1.038 47 D HN 0.499 nan 8.370 nan 0.000 0.499 48 V N 2.363 122.301 119.914 0.040 0.000 2.794 48 V HA -0.214 3.908 4.120 0.003 0.000 0.260 48 V C 1.735 177.849 176.094 0.034 0.000 1.103 48 V CA 2.017 64.342 62.300 0.043 0.000 1.125 48 V CB -1.060 30.833 31.823 0.116 0.000 0.702 48 V HN 0.516 nan 8.190 nan 0.000 0.494 49 S N -0.331 115.395 115.700 0.043 0.000 2.561 49 S HA 0.004 4.476 4.470 0.003 0.000 0.225 49 S C 1.011 175.635 174.600 0.039 0.000 0.977 49 S CA 0.457 58.684 58.200 0.045 0.000 0.926 49 S CB -0.799 62.432 63.200 0.053 0.000 0.769 49 S HN 0.770 nan 8.310 nan 0.000 0.533 50 N N 1.243 119.960 118.700 0.028 0.000 2.609 50 N HA 0.218 4.959 4.740 0.003 0.000 0.234 50 N C 0.786 176.304 175.510 0.014 0.000 1.001 50 N CA -0.276 52.788 53.050 0.024 0.000 0.926 50 N CB 1.114 39.614 38.487 0.022 0.000 1.130 50 N HN 0.156 nan 8.380 nan 0.000 0.510 51 R N 3.286 123.797 120.500 0.019 0.000 2.105 51 R HA -0.118 4.224 4.340 0.003 0.000 0.239 51 R C 1.052 177.351 176.300 -0.001 0.000 1.135 51 R CA 1.650 57.754 56.100 0.006 0.000 0.967 51 R CB -0.237 30.080 30.300 0.028 0.000 0.861 51 R HN 0.574 nan 8.270 nan 0.000 0.442 52 D N 0.223 120.629 120.400 0.011 0.000 2.117 52 D HA -0.147 4.494 4.640 0.003 0.000 0.197 52 D C 1.512 177.814 176.300 0.003 0.000 0.987 52 D CA 1.307 55.313 54.000 0.011 0.000 0.829 52 D CB 0.039 40.849 40.800 0.016 0.000 0.961 52 D HN 0.483 nan 8.370 nan 0.000 0.460 53 E N 0.242 120.443 120.200 0.001 0.000 2.077 53 E HA -0.142 4.209 4.350 0.003 0.000 0.193 53 E C 2.411 179.000 176.600 -0.018 0.000 0.989 53 E CA 0.542 56.941 56.400 -0.002 0.000 0.800 53 E CB 0.025 29.724 29.700 -0.000 0.000 0.746 53 E HN 0.367 nan 8.360 nan 0.000 0.452 54 I N 1.564 122.113 120.570 -0.035 0.000 2.179 54 I HA -0.259 3.912 4.170 0.003 0.000 0.242 54 I C 1.920 177.979 176.117 -0.096 0.000 1.088 54 I CA 1.026 62.285 61.300 -0.070 0.000 1.357 54 I CB -0.345 37.598 38.000 -0.095 0.000 1.051 54 I HN -0.023 nan 8.210 nan 0.000 0.409 55 D N 0.938 121.293 120.400 -0.075 0.000 2.133 55 D HA -0.178 4.464 4.640 0.003 0.000 0.195 55 D C 2.348 178.624 176.300 -0.039 0.000 0.997 55 D CA 1.351 55.308 54.000 -0.070 0.000 0.840 55 D CB -0.268 40.552 40.800 0.034 0.000 0.947 55 D HN 0.278 nan 8.370 nan 0.000 0.452 56 R N 0.459 120.953 120.500 -0.010 0.000 2.073 56 R HA -0.002 4.339 4.340 0.003 0.000 0.234 56 R C 2.350 178.653 176.300 0.005 0.000 1.134 56 R CA 1.278 57.380 56.100 0.003 0.000 0.952 56 R CB -0.316 29.988 30.300 0.008 0.000 0.850 56 R HN 0.117 nan 8.270 nan 0.000 0.433 57 A N 0.567 123.404 122.820 0.028 0.000 1.908 57 A HA -0.136 4.185 4.320 0.003 0.000 0.218 57 A C 2.332 179.979 177.584 0.104 0.000 1.181 57 A CA 1.550 53.659 52.037 0.119 0.000 0.627 57 A CB -0.605 18.436 19.000 0.068 0.000 0.818 57 A HN 0.138 nan 8.150 nan 0.000 0.445 58 V N 0.615 120.508 119.914 -0.035 0.000 2.407 58 V HA -0.229 3.892 4.120 0.003 0.000 0.248 58 V C 2.484 178.556 176.094 -0.036 0.000 1.055 58 V CA 2.123 64.365 62.300 -0.096 0.000 1.049 58 V CB -0.764 30.861 31.823 -0.330 0.000 0.662 58 V HN 0.631 nan 8.190 nan 0.000 0.455 59 E N 0.523 120.715 120.200 -0.014 0.000 2.046 59 E HA -0.249 4.103 4.350 0.003 0.000 0.190 59 E C 2.189 178.767 176.600 -0.037 0.000 0.982 59 E CA 1.224 57.647 56.400 0.038 0.000 0.800 59 E CB -0.223 29.515 29.700 0.063 0.000 0.756 59 E HN 0.585 nan 8.360 nan 0.000 0.449 60 K N 0.421 120.754 120.400 -0.112 0.000 2.148 60 K HA -0.131 4.190 4.320 0.003 0.000 0.204 60 K C 1.214 177.534 176.600 -0.465 0.000 1.050 60 K CA 1.078 57.173 56.287 -0.321 0.000 0.942 60 K CB 0.003 32.228 32.500 -0.459 0.000 0.724 60 K HN 0.075 nan 8.250 nan 0.000 0.446 61 Y N 0.272 120.562 120.300 -0.017 0.000 2.458 61 Y HA 0.158 4.709 4.550 0.003 0.000 0.256 61 Y C 0.523 176.418 175.900 -0.008 0.000 1.159 61 Y CA 0.399 58.490 58.100 -0.015 0.000 1.261 61 Y CB 0.680 39.124 38.460 -0.026 0.000 1.119 61 Y HN 0.132 nan 8.280 nan 0.000 0.524 62 S N 0.748 116.490 115.700 0.068 0.000 3.711 62 S HA -0.167 4.305 4.470 0.003 0.000 0.374 62 S C -0.256 174.381 174.600 0.061 0.000 0.969 62 S CA -0.332 57.900 58.200 0.053 0.000 1.198 62 S CB -1.877 61.345 63.200 0.037 0.000 0.903 62 S HN 0.216 nan 8.310 nan 0.000 0.493 63 I N 2.424 123.028 120.570 0.056 0.000 2.533 63 I HA 0.196 4.367 4.170 0.003 0.000 0.284 63 I C 1.337 177.468 176.117 0.023 0.000 1.109 63 I CA 0.232 61.555 61.300 0.039 0.000 1.412 63 I CB 0.785 38.792 38.000 0.011 0.000 1.396 63 I HN 0.383 nan 8.210 nan 0.000 0.543 64 D N 4.245 124.662 120.400 0.028 0.000 2.338 64 D HA 0.291 4.933 4.640 0.003 0.000 0.208 64 D C 0.432 176.745 176.300 0.022 0.000 0.997 64 D CA 0.606 54.620 54.000 0.023 0.000 0.880 64 D CB 0.582 41.399 40.800 0.028 0.000 0.980 64 D HN 0.652 nan 8.370 nan 0.000 0.509 65 A N 0.071 122.908 122.820 0.028 0.000 2.574 65 A HA 0.686 5.008 4.320 0.003 0.000 0.297 65 A C -1.561 176.017 177.584 -0.009 0.000 1.062 65 A CA -0.588 51.463 52.037 0.024 0.000 0.686 65 A CB 1.146 20.216 19.000 0.118 0.000 1.285 65 A HN 0.027 nan 8.150 nan 0.000 0.403 66 I N 1.021 121.541 120.570 -0.083 0.000 2.499 66 I HA 0.397 4.568 4.170 0.003 0.000 0.288 66 I C -1.481 174.551 176.117 -0.143 0.000 1.048 66 I CA -0.256 61.014 61.300 -0.050 0.000 1.062 66 I CB 2.022 39.990 38.000 -0.053 0.000 1.238 66 I HN 0.573 nan 8.210 nan 0.000 0.426 67 F N 4.303 124.229 119.950 -0.040 0.000 2.334 67 F HA 0.244 4.772 4.527 0.002 0.000 0.367 67 F C 0.406 176.222 175.800 0.027 0.000 1.115 67 F CA -0.500 57.478 58.000 -0.036 0.000 1.116 67 F CB 0.360 39.308 39.000 -0.087 0.000 1.230 67 F HN 0.436 nan 8.300 nan 0.000 0.484 68 H N 4.709 123.805 119.070 0.044 0.000 2.787 68 H HA 0.328 4.886 4.556 0.002 0.000 0.275 68 H C -0.039 175.311 175.328 0.037 0.000 1.183 68 H CA -0.459 55.597 56.048 0.013 0.000 1.290 68 H CB 0.515 30.255 29.762 -0.037 0.000 1.438 68 H HN 0.462 nan 8.280 nan 0.000 0.487 69 L N 3.455 124.588 121.223 -0.150 0.000 2.554 69 L HA 0.394 4.736 4.340 0.003 0.000 0.225 69 L C 1.186 177.920 176.870 -0.226 0.000 1.104 69 L CA 0.434 55.181 54.840 -0.155 0.000 0.866 69 L CB -1.066 40.973 42.059 -0.034 0.000 1.047 69 L HN 0.676 nan 8.230 nan 0.000 0.468 70 A N -0.002 122.634 122.820 -0.307 0.000 2.520 70 A HA 0.522 4.844 4.320 0.003 0.000 0.245 70 A C 0.749 178.236 177.584 -0.161 0.000 1.072 70 A CA 0.890 52.835 52.037 -0.153 0.000 0.761 70 A CB -0.345 18.642 19.000 -0.021 0.000 1.004 70 A HN 0.398 nan 8.150 nan 0.000 0.499 71 G N 0.876 109.653 108.800 -0.039 0.000 2.387 71 G HA2 0.462 4.423 3.960 0.003 0.000 0.294 71 G HA3 0.462 4.423 3.960 0.003 0.000 0.294 71 G C -1.186 173.747 174.900 0.055 0.000 1.509 71 G CA -0.848 44.267 45.100 0.024 0.000 0.806 71 G HN 0.526 nan 8.290 nan 0.000 0.546 72 I N 1.306 121.931 120.570 0.092 0.000 2.385 72 I HA 0.442 4.614 4.170 0.003 0.000 0.294 72 I C 0.688 176.851 176.117 0.077 0.000 0.988 72 I CA -0.387 60.958 61.300 0.076 0.000 1.265 72 I CB 0.966 39.023 38.000 0.095 0.000 1.388 72 I HN 0.360 nan 8.210 nan 0.000 0.480 73 L N 3.878 125.033 121.223 -0.113 0.000 2.635 73 L HA 0.367 4.709 4.340 0.003 0.000 0.250 73 L C 1.782 178.313 176.870 -0.566 0.000 1.117 73 L CA -0.379 54.118 54.840 -0.572 0.000 0.834 73 L CB 0.506 42.294 42.059 -0.451 0.000 1.544 73 L HN 0.714 nan 8.230 nan 0.000 0.511 74 S N 0.011 115.234 115.700 -0.795 0.000 2.343 74 S HA -0.188 4.284 4.470 0.003 0.000 0.219 74 S C 1.876 176.499 174.600 0.038 0.000 1.033 74 S CA 0.918 58.992 58.200 -0.211 0.000 1.014 74 S CB -0.691 62.586 63.200 0.129 0.000 0.915 74 S HN 0.669 nan 8.310 nan 0.000 0.435 75 A N 2.805 125.641 122.820 0.027 0.000 1.851 75 A HA -0.138 4.184 4.320 0.003 0.000 0.216 75 A C 2.222 179.922 177.584 0.193 0.000 1.195 75 A CA 2.332 54.466 52.037 0.162 0.000 0.622 75 A CB -1.067 17.971 19.000 0.064 0.000 0.831 75 A HN 0.556 nan 8.150 nan 0.000 0.444 76 K N 0.065 120.516 120.400 0.085 0.000 2.160 76 K HA -0.097 4.224 4.320 0.003 0.000 0.206 76 K C 1.818 178.459 176.600 0.068 0.000 1.047 76 K CA 1.900 58.223 56.287 0.061 0.000 0.930 76 K CB -1.047 31.471 32.500 0.030 0.000 0.720 76 K HN 0.362 nan 8.250 nan 0.000 0.450 77 G N 0.327 109.178 108.800 0.085 0.000 2.422 77 G HA2 -0.207 3.754 3.960 0.003 0.000 0.218 77 G HA3 -0.207 3.754 3.960 0.003 0.000 0.218 77 G C 1.238 176.208 174.900 0.117 0.000 1.146 77 G CA 0.621 45.795 45.100 0.124 0.000 0.769 77 G HN 0.322 nan 8.290 nan 0.000 0.547 78 E N 0.640 120.916 120.200 0.128 0.000 2.216 78 E HA 0.006 4.357 4.350 0.003 0.000 0.192 78 E C 2.406 178.995 176.600 -0.018 0.000 0.988 78 E CA 0.509 56.962 56.400 0.088 0.000 0.834 78 E CB -0.095 29.703 29.700 0.165 0.000 0.772 78 E HN 0.437 nan 8.360 nan 0.000 0.479 79 K N 0.227 120.608 120.400 -0.033 0.000 2.155 79 K HA -0.063 4.259 4.320 0.003 0.000 0.203 79 K C 0.413 176.991 176.600 -0.036 0.000 1.052 79 K CA 0.798 57.033 56.287 -0.088 0.000 0.948 79 K CB 0.306 32.756 32.500 -0.083 0.000 0.728 79 K HN -0.094 nan 8.250 nan 0.000 0.448 80 D N -0.669 119.736 120.400 0.008 0.000 2.714 80 D HA 0.124 4.766 4.640 0.003 0.000 0.264 80 D C -2.297 174.036 176.300 0.055 0.000 1.231 80 D CA -1.811 52.203 54.000 0.023 0.000 0.802 80 D CB 1.139 41.955 40.800 0.025 0.000 1.319 80 D HN -0.188 nan 8.370 nan 0.000 0.528 81 P HA -0.076 nan 4.420 nan 0.000 0.218 81 P C 1.267 178.633 177.300 0.109 0.000 1.149 81 P CA 0.877 64.032 63.100 0.091 0.000 0.817 81 P CB 0.324 32.066 31.700 0.069 0.000 0.785 82 A N -0.410 122.452 122.820 0.071 0.000 1.933 82 A HA -0.160 4.162 4.320 0.003 0.000 0.218 82 A C 2.172 179.828 177.584 0.121 0.000 1.175 82 A CA 1.392 53.475 52.037 0.077 0.000 0.628 82 A CB -1.601 17.419 19.000 0.033 0.000 0.814 82 A HN 0.168 nan 8.150 nan 0.000 0.444 83 L N -0.289 120.991 121.223 0.095 0.000 2.056 83 L HA -0.023 4.318 4.340 0.003 0.000 0.207 83 L C 2.682 179.623 176.870 0.119 0.000 1.078 83 L CA 2.107 57.003 54.840 0.094 0.000 0.749 83 L CB -0.732 41.368 42.059 0.068 0.000 0.901 83 L HN 0.330 nan 8.230 nan 0.000 0.433 84 A N -1.413 121.488 122.820 0.134 0.000 1.908 84 A HA -0.300 4.022 4.320 0.003 0.000 0.218 84 A C 2.303 179.984 177.584 0.162 0.000 1.181 84 A CA 1.957 54.085 52.037 0.152 0.000 0.627 84 A CB -1.198 17.908 19.000 0.177 0.000 0.818 84 A HN 0.630 nan 8.150 nan 0.000 0.445 85 Y N 0.361 120.702 120.300 0.068 0.000 2.163 85 Y HA -0.188 4.363 4.550 0.002 0.000 0.288 85 Y C 2.437 178.369 175.900 0.054 0.000 1.136 85 Y CA 2.335 60.468 58.100 0.056 0.000 1.147 85 Y CB -0.224 38.261 38.460 0.040 0.000 0.987 85 Y HN 0.289 nan 8.280 nan 0.000 0.509 86 K N -0.413 120.132 120.400 0.242 0.000 2.001 86 K HA -0.207 4.114 4.320 0.003 0.000 0.214 86 K C 1.867 178.502 176.600 0.057 0.000 1.050 86 K CA 2.331 58.705 56.287 0.145 0.000 0.934 86 K CB -0.517 32.062 32.500 0.133 0.000 0.718 86 K HN 0.282 nan 8.250 nan 0.000 0.443 87 V N 1.660 121.613 119.914 0.066 0.000 2.323 87 V HA -0.207 3.914 4.120 0.003 0.000 0.244 87 V C 1.901 178.026 176.094 0.052 0.000 1.041 87 V CA 1.909 64.246 62.300 0.062 0.000 1.025 87 V CB -0.611 31.253 31.823 0.070 0.000 0.656 87 V HN 0.379 nan 8.190 nan 0.000 0.451 88 N N -0.495 118.222 118.700 0.028 0.000 2.182 88 N HA -0.034 4.707 4.740 0.003 0.000 0.186 88 N C 1.636 177.112 175.510 -0.057 0.000 1.036 88 N CA 1.311 54.372 53.050 0.018 0.000 0.850 88 N CB -0.446 38.062 38.487 0.035 0.000 1.010 88 N HN 0.311 nan 8.380 nan 0.000 0.432 89 M N 1.347 120.814 119.600 -0.222 0.000 2.074 89 M HA 0.003 4.485 4.480 0.003 0.000 0.259 89 M C 1.336 177.524 176.300 -0.186 0.000 1.079 89 M CA 1.449 56.537 55.300 -0.353 0.000 1.119 89 M CB -0.601 31.428 32.600 -0.950 0.000 1.297 89 M HN -0.013 nan 8.290 nan 0.000 0.416 90 N N 0.295 118.889 118.700 -0.178 0.000 2.061 90 N HA -0.128 4.614 4.740 0.003 0.000 0.193 90 N C 1.724 177.260 175.510 0.044 0.000 1.030 90 N CA 1.795 54.836 53.050 -0.014 0.000 0.856 90 N CB -1.219 37.284 38.487 0.027 0.000 1.023 90 N HN 0.599 nan 8.380 nan 0.000 0.424 91 G N -0.213 108.606 108.800 0.030 0.000 2.421 91 G HA2 -0.226 3.736 3.960 0.003 0.000 0.216 91 G HA3 -0.226 3.736 3.960 0.003 0.000 0.216 91 G C 1.606 176.501 174.900 -0.009 0.000 1.171 91 G CA 1.500 46.631 45.100 0.050 0.000 0.775 91 G HN 0.303 nan 8.290 nan 0.000 0.543 92 T N -0.303 114.270 114.554 0.033 0.000 2.777 92 T HA -0.114 4.238 4.350 0.003 0.000 0.266 92 T C 1.956 176.566 174.700 -0.149 0.000 1.040 92 T CA 1.176 63.236 62.100 -0.067 0.000 1.141 92 T CB -0.313 68.595 68.868 0.066 0.000 0.868 92 T HN 0.330 nan 8.240 nan 0.000 0.444 93 Y N 2.524 122.737 120.300 -0.145 0.000 2.128 93 Y HA -0.207 4.345 4.550 0.002 0.000 0.284 93 Y C 2.086 177.899 175.900 -0.145 0.000 1.154 93 Y CA 1.489 59.508 58.100 -0.134 0.000 1.149 93 Y CB -0.730 37.691 38.460 -0.064 0.000 0.976 93 Y HN 0.284 nan 8.280 nan 0.000 0.505 94 N N -0.237 118.411 118.700 -0.087 0.000 2.104 94 N HA -0.231 4.510 4.740 0.003 0.000 0.190 94 N C 1.726 177.083 175.510 -0.255 0.000 1.024 94 N CA 1.341 54.307 53.050 -0.139 0.000 0.853 94 N CB -0.140 38.325 38.487 -0.037 0.000 1.008 94 N HN 0.272 nan 8.380 nan 0.000 0.424 95 I N 1.422 121.803 120.570 -0.315 0.000 2.179 95 I HA -0.216 3.955 4.170 0.003 0.000 0.242 95 I C 2.194 178.086 176.117 -0.376 0.000 1.088 95 I CA 1.219 62.293 61.300 -0.378 0.000 1.357 95 I CB -0.922 36.707 38.000 -0.619 0.000 1.051 95 I HN 0.222 nan 8.210 nan 0.000 0.409 96 L N -0.016 120.922 121.223 -0.475 0.000 2.017 96 L HA -0.204 4.138 4.340 0.003 0.000 0.208 96 L C 2.655 179.230 176.870 -0.491 0.000 1.073 96 L CA 1.287 55.766 54.840 -0.602 0.000 0.745 96 L CB -0.591 40.849 42.059 -1.031 0.000 0.894 96 L HN 0.212 nan 8.230 nan 0.000 0.432 97 E N 0.223 120.125 120.200 -0.497 0.000 2.051 97 E HA -0.204 4.148 4.350 0.003 0.000 0.192 97 E C 2.272 178.782 176.600 -0.150 0.000 0.991 97 E CA 1.458 57.692 56.400 -0.277 0.000 0.799 97 E CB -0.206 29.273 29.700 -0.368 0.000 0.748 97 E HN 0.444 nan 8.360 nan 0.000 0.449 98 A N 1.353 124.074 122.820 -0.165 0.000 1.908 98 A HA -0.136 4.185 4.320 0.003 0.000 0.218 98 A C 2.411 179.937 177.584 -0.096 0.000 1.181 98 A CA 2.314 54.283 52.037 -0.114 0.000 0.627 98 A CB -0.629 18.261 19.000 -0.183 0.000 0.818 98 A HN 0.279 nan 8.150 nan 0.000 0.445 99 A N -0.346 122.391 122.820 -0.139 0.000 1.930 99 A HA -0.146 4.175 4.320 0.003 0.000 0.217 99 A C 2.173 179.750 177.584 -0.011 0.000 1.175 99 A CA 1.927 53.908 52.037 -0.093 0.000 0.627 99 A CB -0.392 18.537 19.000 -0.118 0.000 0.815 99 A HN 0.470 nan 8.150 nan 0.000 0.443 100 K N 0.026 120.416 120.400 -0.018 0.000 2.025 100 K HA -0.176 4.146 4.320 0.003 0.000 0.207 100 K C 2.067 178.638 176.600 -0.048 0.000 1.049 100 K CA 1.707 57.979 56.287 -0.025 0.000 0.933 100 K CB -0.409 32.053 32.500 -0.063 0.000 0.714 100 K HN 0.671 nan 8.250 nan 0.000 0.438 101 Q N 0.001 119.792 119.800 -0.016 0.000 2.029 101 Q HA -0.179 4.162 4.340 0.003 0.000 0.209 101 Q C 0.610 176.602 176.000 -0.013 0.000 0.999 101 Q CA 1.511 57.300 55.803 -0.023 0.000 0.857 101 Q CB -0.525 28.213 28.738 0.001 0.000 0.926 101 Q HN 0.502 nan 8.270 nan 0.000 0.415 102 H N 0.230 119.262 119.070 -0.063 0.000 2.548 102 H HA 0.144 4.702 4.556 0.003 0.000 0.366 102 H C 0.014 175.320 175.328 -0.036 0.000 1.433 102 H CA -0.488 55.533 56.048 -0.045 0.000 1.443 102 H CB 0.221 29.960 29.762 -0.038 0.000 1.594 102 H HN 0.084 nan 8.280 nan 0.000 0.608 103 R N 0.060 120.623 120.500 0.104 0.000 4.113 103 R HA 0.238 4.580 4.340 0.003 0.000 0.179 103 R C -1.097 175.226 176.300 0.037 0.000 1.781 103 R CA -0.143 55.985 56.100 0.048 0.000 1.402 103 R CB -1.474 28.842 30.300 0.028 0.000 1.375 103 R HN 0.171 nan 8.270 nan 0.000 0.786 104 V N 2.491 122.423 119.914 0.030 0.000 2.320 104 V HA 0.063 4.184 4.120 0.003 0.000 0.265 104 V C 1.103 177.200 176.094 0.004 0.000 1.048 104 V CA -0.353 61.951 62.300 0.007 0.000 0.865 104 V CB 0.676 32.487 31.823 -0.020 0.000 1.043 104 V HN 0.660 nan 8.190 nan 0.000 0.474 105 E N 3.330 123.529 120.200 -0.002 0.000 2.110 105 E HA -0.098 4.253 4.350 0.003 0.000 0.193 105 E C 0.077 176.663 176.600 -0.023 0.000 0.988 105 E CA 0.970 57.363 56.400 -0.011 0.000 0.804 105 E CB 0.188 29.873 29.700 -0.025 0.000 0.745 105 E HN 0.635 nan 8.360 nan 0.000 0.458 106 K N 0.042 120.425 120.400 -0.028 0.000 2.542 106 K HA 0.445 4.767 4.320 0.003 0.000 0.259 106 K C -1.486 175.069 176.600 -0.075 0.000 0.932 106 K CA -0.486 55.771 56.287 -0.050 0.000 0.820 106 K CB 3.051 35.511 32.500 -0.066 0.000 1.345 106 K HN -0.220 nan 8.250 nan 0.000 0.432 107 V N 2.119 121.973 119.914 -0.100 0.000 2.531 107 V HA 0.393 4.514 4.120 0.003 0.000 0.301 107 V C -0.671 175.322 176.094 -0.168 0.000 1.034 107 V CA -0.914 61.303 62.300 -0.139 0.000 0.865 107 V CB 1.863 33.620 31.823 -0.110 0.000 0.995 107 V HN 0.514 nan 8.190 nan 0.000 0.424 108 V N 6.265 126.022 119.914 -0.262 0.000 2.448 108 V HA 0.564 4.685 4.120 0.003 0.000 0.295 108 V C -0.319 175.716 176.094 -0.098 0.000 1.025 108 V CA -0.388 61.768 62.300 -0.239 0.000 0.859 108 V CB 1.861 33.414 31.823 -0.449 0.000 0.988 108 V HN 0.702 nan 8.190 nan 0.000 0.431 109 I N 6.885 127.421 120.570 -0.057 0.000 2.436 109 I HA 0.413 4.585 4.170 0.003 0.000 0.289 109 I C -2.444 173.644 176.117 -0.049 0.000 1.010 109 I CA -2.084 59.210 61.300 -0.009 0.000 1.098 109 I CB 2.933 40.940 38.000 0.011 0.000 1.266 109 I HN 0.426 nan 8.210 nan 0.000 0.434 110 P HA 0.137 nan 4.420 nan 0.000 0.279 110 P C -0.364 176.905 177.300 -0.052 0.000 1.318 110 P CA 0.076 63.145 63.100 -0.052 0.000 0.819 110 P CB 1.387 33.168 31.700 0.135 0.000 0.927 111 S N 2.730 118.355 115.700 -0.125 0.000 2.566 111 S HA 0.653 5.124 4.470 0.003 0.000 0.277 111 S C -0.118 174.412 174.600 -0.118 0.000 1.150 111 S CA -0.096 58.018 58.200 -0.144 0.000 1.032 111 S CB 0.620 63.710 63.200 -0.183 0.000 1.157 111 S HN 0.569 nan 8.310 nan 0.000 0.507 112 T N -0.610 113.818 114.554 -0.210 0.000 2.885 112 T HA 0.335 4.686 4.350 0.003 0.000 0.322 112 T C 0.979 175.452 174.700 -0.378 0.000 1.387 112 T CA -0.216 61.771 62.100 -0.188 0.000 1.041 112 T CB 0.557 69.359 68.868 -0.109 0.000 1.287 112 T HN 0.607 nan 8.240 nan 0.000 0.491 113 I N 0.998 121.360 120.570 -0.347 0.000 2.850 113 I HA 0.201 4.372 4.170 0.003 0.000 0.266 113 I C 2.043 177.690 176.117 -0.784 0.000 1.257 113 I CA 1.428 62.474 61.300 -0.423 0.000 1.465 113 I CB -0.631 37.246 38.000 -0.206 0.000 1.091 113 I HN 0.661 nan 8.210 nan 0.000 0.467 114 G N 1.922 110.246 108.800 -0.793 0.000 2.535 114 G HA2 -0.145 3.816 3.960 0.003 0.000 0.218 114 G HA3 -0.145 3.816 3.960 0.003 0.000 0.218 114 G C 1.574 176.264 174.900 -0.350 0.000 1.122 114 G CA 0.960 45.720 45.100 -0.567 0.000 0.769 114 G HN 0.540 nan 8.290 nan 0.000 0.549 115 V N -3.065 116.512 119.914 -0.562 0.000 3.510 115 V HA 0.342 4.464 4.120 0.003 0.000 0.270 115 V C 0.679 176.569 176.094 -0.341 0.000 1.201 115 V CA -0.252 61.762 62.300 -0.477 0.000 1.166 115 V CB -1.012 30.476 31.823 -0.558 0.000 0.825 115 V HN -0.001 nan 8.190 nan 0.000 0.484 116 F N 1.107 121.035 119.950 -0.038 0.000 2.408 116 F HA 0.881 5.410 4.527 0.004 0.000 0.325 116 F C 0.935 176.835 175.800 0.167 0.000 1.082 116 F CA -0.559 57.468 58.000 0.045 0.000 1.032 116 F CB 1.081 40.100 39.000 0.032 0.000 1.259 116 F HN 0.174 nan 8.300 nan 0.000 0.503 117 G N 0.003 109.020 108.800 0.363 0.000 2.921 117 G HA2 0.474 4.436 3.960 0.003 0.000 0.291 117 G HA3 0.474 4.436 3.960 0.003 0.000 0.291 117 G C -2.543 172.478 174.900 0.201 0.000 1.370 117 G CA -1.156 44.109 45.100 0.274 0.000 0.847 117 G HN 0.262 nan 8.290 nan 0.000 0.532 118 P HA -0.023 nan 4.420 nan 0.000 0.219 118 P C 1.018 178.362 177.300 0.073 0.000 1.146 118 P CA 1.144 64.301 63.100 0.095 0.000 0.808 118 P CB 0.280 32.021 31.700 0.069 0.000 0.779 119 E N -1.278 118.966 120.200 0.074 0.000 2.427 119 E HA -0.014 4.337 4.350 0.003 0.000 0.196 119 E C 0.330 176.954 176.600 0.041 0.000 1.028 119 E CA 0.533 56.964 56.400 0.052 0.000 0.864 119 E CB -0.977 28.754 29.700 0.052 0.000 0.813 119 E HN 0.204 nan 8.360 nan 0.000 0.514 120 T N 3.393 117.978 114.554 0.051 0.000 2.834 120 T HA 0.152 4.504 4.350 0.003 0.000 0.298 120 T C -2.344 172.324 174.700 -0.052 0.000 0.966 120 T CA -1.389 60.704 62.100 -0.012 0.000 1.141 120 T CB 0.646 69.489 68.868 -0.041 0.000 0.905 120 T HN -0.102 nan 8.240 nan 0.000 0.535 121 P HA 0.047 nan 4.420 nan 0.000 0.264 121 P C 0.727 177.979 177.300 -0.080 0.000 1.179 121 P CA -0.191 62.871 63.100 -0.063 0.000 0.763 121 P CB 0.566 32.223 31.700 -0.070 0.000 0.806 122 K N 1.045 121.422 120.400 -0.038 0.000 2.365 122 K HA 0.109 4.431 4.320 0.003 0.000 0.197 122 K C 0.269 176.854 176.600 -0.025 0.000 1.042 122 K CA 1.015 57.289 56.287 -0.021 0.000 0.987 122 K CB -0.072 32.433 32.500 0.008 0.000 0.779 122 K HN 0.465 nan 8.250 nan 0.000 0.484 123 N N 0.865 119.547 118.700 -0.030 0.000 2.249 123 N HA 0.097 4.838 4.740 0.003 0.000 0.296 123 N C -0.569 174.926 175.510 -0.026 0.000 1.051 123 N CA -0.440 52.600 53.050 -0.017 0.000 0.815 123 N CB 1.792 40.281 38.487 0.003 0.000 1.487 123 N HN -0.243 nan 8.380 nan 0.000 0.475 124 K N -0.180 120.211 120.400 -0.015 0.000 3.071 124 K HA -0.113 4.208 4.320 0.003 0.000 0.262 124 K C -0.655 175.920 176.600 -0.041 0.000 0.977 124 K CA 0.302 56.581 56.287 -0.014 0.000 0.721 124 K CB -1.900 30.599 32.500 -0.002 0.000 1.293 124 K HN 0.440 nan 8.250 nan 0.000 0.475 125 V N 1.475 121.338 119.914 -0.085 0.000 2.529 125 V HA 0.074 4.195 4.120 0.003 0.000 0.292 125 V C -1.027 175.016 176.094 -0.085 0.000 1.028 125 V CA -0.885 61.334 62.300 -0.136 0.000 1.074 125 V CB 0.319 31.950 31.823 -0.321 0.000 0.958 125 V HN 0.158 nan 8.190 nan 0.000 0.481 126 P HA 0.246 nan 4.420 nan 0.000 0.276 126 P C 0.622 177.929 177.300 0.012 0.000 1.261 126 P CA -0.414 62.677 63.100 -0.015 0.000 0.800 126 P CB 1.015 32.708 31.700 -0.010 0.000 1.066 127 S N -0.180 115.539 115.700 0.032 0.000 2.383 127 S HA -0.010 4.461 4.470 0.003 0.000 0.227 127 S C 1.188 175.821 174.600 0.055 0.000 1.026 127 S CA 0.818 59.052 58.200 0.057 0.000 0.981 127 S CB -0.383 62.815 63.200 -0.004 0.000 0.818 127 S HN 0.405 nan 8.310 nan 0.000 0.472 128 I N 2.752 123.334 120.570 0.021 0.000 2.347 128 I HA 0.371 4.542 4.170 0.003 0.000 0.294 128 I C 0.498 176.635 176.117 0.033 0.000 1.090 128 I CA 0.634 61.947 61.300 0.021 0.000 1.314 128 I CB -0.383 37.618 38.000 0.003 0.000 1.423 128 I HN 0.096 nan 8.210 nan 0.000 0.503 129 T N 6.340 120.931 114.554 0.062 0.000 2.661 129 T HA 0.447 4.799 4.350 0.003 0.000 0.305 129 T C -0.784 173.968 174.700 0.087 0.000 1.441 129 T CA -0.623 61.510 62.100 0.055 0.000 0.999 129 T CB 1.015 69.891 68.868 0.013 0.000 1.650 129 T HN 0.111 nan 8.240 nan 0.000 0.489 130 I N 3.505 124.119 120.570 0.074 0.000 2.618 130 I HA 0.256 4.427 4.170 0.003 0.000 0.284 130 I C 1.041 177.266 176.117 0.179 0.000 1.146 130 I CA 0.363 61.719 61.300 0.094 0.000 1.425 130 I CB 0.140 38.180 38.000 0.068 0.000 1.383 130 I HN 0.783 nan 8.210 nan 0.000 0.562 131 T N 3.761 118.400 114.554 0.141 0.000 3.226 131 T HA 0.412 4.763 4.350 0.003 0.000 0.378 131 T C 0.031 174.782 174.700 0.084 0.000 1.380 131 T CA -0.897 61.285 62.100 0.137 0.000 1.396 131 T CB 0.320 69.220 68.868 0.053 0.000 1.044 131 T HN 0.665 nan 8.240 nan 0.000 0.586 132 R N 3.093 123.659 120.500 0.111 0.000 2.868 132 R HA 0.329 4.670 4.340 0.003 0.000 0.289 132 R C -2.593 173.772 176.300 0.108 0.000 1.443 132 R CA -1.905 54.248 56.100 0.088 0.000 1.651 132 R CB 0.695 31.043 30.300 0.081 0.000 1.242 132 R HN 0.377 nan 8.270 nan 0.000 0.621 133 P HA 0.006 nan 4.420 nan 0.000 0.266 133 P C -0.385 176.995 177.300 0.134 0.000 1.195 133 P CA -0.052 63.125 63.100 0.129 0.000 0.768 133 P CB 0.900 32.640 31.700 0.066 0.000 0.838 134 R N 0.234 120.837 120.500 0.172 0.000 2.432 134 R HA 0.156 4.497 4.340 0.003 0.000 0.260 134 R C 0.706 177.097 176.300 0.152 0.000 0.935 134 R CA 0.290 56.474 56.100 0.139 0.000 1.080 134 R CB -0.425 29.946 30.300 0.117 0.000 1.155 134 R HN 0.582 nan 8.270 nan 0.000 0.531 135 T N -2.881 111.795 114.554 0.204 0.000 2.888 135 T HA 0.276 4.627 4.350 0.003 0.000 0.284 135 T C 1.094 175.921 174.700 0.212 0.000 1.017 135 T CA -0.741 61.496 62.100 0.229 0.000 1.022 135 T CB 1.937 71.016 68.868 0.352 0.000 1.013 135 T HN -0.163 nan 8.240 nan 0.000 0.465 136 M N 2.169 121.891 119.600 0.203 0.000 2.108 136 M HA 0.041 4.522 4.480 0.003 0.000 0.261 136 M C 1.529 177.965 176.300 0.227 0.000 1.066 136 M CA 1.486 56.902 55.300 0.194 0.000 1.107 136 M CB -1.281 31.428 32.600 0.182 0.000 1.356 136 M HN 0.795 nan 8.290 nan 0.000 0.406 137 F N 0.307 120.330 119.950 0.121 0.000 2.065 137 F HA -0.066 4.462 4.527 0.002 0.000 0.298 137 F C 2.013 177.858 175.800 0.076 0.000 1.112 137 F CA 2.295 60.356 58.000 0.102 0.000 1.212 137 F CB -1.261 37.819 39.000 0.132 0.000 0.975 137 F HN 0.207 nan 8.300 nan 0.000 0.476 138 G N 0.173 108.962 108.800 -0.018 0.000 2.440 138 G HA2 -0.230 3.732 3.960 0.003 0.000 0.218 138 G HA3 -0.230 3.732 3.960 0.003 0.000 0.218 138 G C 1.743 176.562 174.900 -0.136 0.000 1.154 138 G CA 1.358 46.352 45.100 -0.176 0.000 0.767 138 G HN 0.401 nan 8.290 nan 0.000 0.552 139 V N 1.752 121.656 119.914 -0.016 0.000 2.295 139 V HA -0.220 3.901 4.120 0.003 0.000 0.246 139 V C 3.373 179.445 176.094 -0.037 0.000 1.049 139 V CA 2.549 64.851 62.300 0.003 0.000 1.024 139 V CB -1.148 30.717 31.823 0.069 0.000 0.648 139 V HN 0.680 nan 8.190 nan 0.000 0.447 140 T N -2.139 112.388 114.554 -0.045 0.000 2.833 140 T HA -0.201 4.151 4.350 0.003 0.000 0.269 140 T C 1.884 176.500 174.700 -0.139 0.000 1.054 140 T CA 1.109 63.160 62.100 -0.083 0.000 1.135 140 T CB -0.222 68.612 68.868 -0.057 0.000 0.869 140 T HN 0.292 nan 8.240 nan 0.000 0.466 141 K N 0.569 120.822 120.400 -0.244 0.000 2.076 141 K HA 0.209 4.531 4.320 0.003 0.000 0.204 141 K C 2.237 178.711 176.600 -0.211 0.000 1.051 141 K CA 0.596 56.709 56.287 -0.289 0.000 0.949 141 K CB -0.702 31.485 32.500 -0.523 0.000 0.726 141 K HN 0.360 nan 8.250 nan 0.000 0.443 142 I N 1.795 122.250 120.570 -0.193 0.000 2.226 142 I HA -0.225 3.947 4.170 0.003 0.000 0.245 142 I C 2.069 178.137 176.117 -0.080 0.000 1.100 142 I CA 1.232 62.450 61.300 -0.138 0.000 1.374 142 I CB -0.552 37.379 38.000 -0.115 0.000 1.057 142 I HN 0.119 nan 8.210 nan 0.000 0.413 143 A N 0.551 123.333 122.820 -0.063 0.000 1.892 143 A HA -0.256 4.065 4.320 0.003 0.000 0.218 143 A C 2.537 180.108 177.584 -0.022 0.000 1.188 143 A CA 2.442 54.460 52.037 -0.031 0.000 0.631 143 A CB -1.490 17.492 19.000 -0.031 0.000 0.822 143 A HN 0.554 nan 8.150 nan 0.000 0.447 144 A N -0.249 122.543 122.820 -0.047 0.000 1.873 144 A HA -0.242 4.079 4.320 0.003 0.000 0.218 144 A C 1.916 179.486 177.584 -0.023 0.000 1.193 144 A CA 1.863 53.880 52.037 -0.033 0.000 0.629 144 A CB -0.716 18.257 19.000 -0.045 0.000 0.826 144 A HN 0.676 nan 8.150 nan 0.000 0.447 145 E N -0.254 119.917 120.200 -0.049 0.000 2.085 145 E HA -0.169 4.182 4.350 0.003 0.000 0.194 145 E C 1.979 178.584 176.600 0.008 0.000 0.994 145 E CA 1.275 57.651 56.400 -0.040 0.000 0.801 145 E CB -0.329 29.323 29.700 -0.079 0.000 0.743 145 E HN 0.654 nan 8.360 nan 0.000 0.453 146 L N 0.492 121.726 121.223 0.018 0.000 2.072 146 L HA -0.151 4.190 4.340 0.003 0.000 0.205 146 L C 2.471 179.427 176.870 0.143 0.000 1.079 146 L CA 0.693 55.570 54.840 0.061 0.000 0.752 146 L CB -0.337 41.742 42.059 0.034 0.000 0.906 146 L HN 0.139 nan 8.230 nan 0.000 0.436 147 L N -0.299 121.009 121.223 0.141 0.000 2.017 147 L HA -0.154 4.187 4.340 0.003 0.000 0.208 147 L C 2.696 179.747 176.870 0.302 0.000 1.073 147 L CA 1.519 56.511 54.840 0.253 0.000 0.745 147 L CB -1.156 41.001 42.059 0.163 0.000 0.894 147 L HN 0.320 nan 8.230 nan 0.000 0.432 148 G N -0.874 108.011 108.800 0.141 0.000 2.446 148 G HA2 -0.360 3.601 3.960 0.003 0.000 0.217 148 G HA3 -0.360 3.601 3.960 0.003 0.000 0.217 148 G C 1.510 176.528 174.900 0.197 0.000 1.168 148 G CA 0.912 46.081 45.100 0.115 0.000 0.771 148 G HN 0.300 nan 8.290 nan 0.000 0.551 149 Q N -0.709 119.194 119.800 0.171 0.000 2.119 149 Q HA -0.113 4.229 4.340 0.003 0.000 0.201 149 Q C 2.144 178.290 176.000 0.242 0.000 0.972 149 Q CA 1.371 57.284 55.803 0.184 0.000 0.847 149 Q CB -0.569 28.239 28.738 0.117 0.000 0.903 149 Q HN 0.570 nan 8.270 nan 0.000 0.433 150 Y N -0.546 119.848 120.300 0.156 0.000 2.145 150 Y HA -0.288 4.264 4.550 0.003 0.000 0.286 150 Y C 1.561 177.523 175.900 0.104 0.000 1.145 150 Y CA 1.944 60.108 58.100 0.106 0.000 1.148 150 Y CB -0.536 37.994 38.460 0.117 0.000 0.981 150 Y HN 0.200 nan 8.280 nan 0.000 0.507 151 Y N -1.226 119.124 120.300 0.084 0.000 2.207 151 Y HA -0.296 4.255 4.550 0.002 0.000 0.287 151 Y C 2.425 178.336 175.900 0.019 0.000 1.156 151 Y CA 1.905 60.067 58.100 0.102 0.000 1.182 151 Y CB -1.177 37.402 38.460 0.199 0.000 0.979 151 Y HN 0.389 nan 8.280 nan 0.000 0.521 152 Y N 0.888 121.225 120.300 0.062 0.000 2.133 152 Y HA -0.178 4.373 4.550 0.002 0.000 0.287 152 Y C 2.113 177.950 175.900 -0.105 0.000 1.134 152 Y CA 1.899 59.996 58.100 -0.004 0.000 1.133 152 Y CB -0.444 38.022 38.460 0.010 0.000 0.987 152 Y HN 0.138 nan 8.280 nan 0.000 0.502 153 E N -0.108 119.916 120.200 -0.294 0.000 2.110 153 E HA -0.226 4.126 4.350 0.003 0.000 0.193 153 E C 1.982 178.255 176.600 -0.544 0.000 0.988 153 E CA 1.477 57.628 56.400 -0.415 0.000 0.804 153 E CB -0.098 29.501 29.700 -0.169 0.000 0.745 153 E HN 0.277 nan 8.360 nan 0.000 0.458 154 K N 0.097 120.039 120.400 -0.763 0.000 2.099 154 K HA -0.015 4.306 4.320 0.003 0.000 0.203 154 K C 1.178 177.233 176.600 -0.909 0.000 1.047 154 K CA 0.984 56.644 56.287 -1.044 0.000 0.963 154 K CB 0.123 31.513 32.500 -1.850 0.000 0.759 154 K HN -0.015 nan 8.250 nan 0.000 0.451 155 F N -0.708 119.011 119.950 -0.384 0.000 2.706 155 F HA 0.366 4.895 4.527 0.003 0.000 0.308 155 F C 1.182 176.867 175.800 -0.192 0.000 1.095 155 F CA 0.038 57.885 58.000 -0.254 0.000 1.244 155 F CB 0.773 39.638 39.000 -0.225 0.000 1.063 155 F HN 0.222 nan 8.300 nan 0.000 0.582 156 G N 1.520 110.235 108.800 -0.142 0.000 2.179 156 G HA2 -0.321 3.641 3.960 0.003 0.000 0.257 156 G HA3 -0.321 3.641 3.960 0.003 0.000 0.257 156 G C 0.074 175.012 174.900 0.063 0.000 1.010 156 G CA 0.117 45.127 45.100 -0.151 0.000 0.736 156 G HN 0.295 nan 8.290 nan 0.000 0.513 157 L N 1.069 122.381 121.223 0.148 0.000 2.410 157 L HA 0.478 4.820 4.340 0.003 0.000 0.273 157 L C 0.397 177.409 176.870 0.237 0.000 1.144 157 L CA -0.431 54.517 54.840 0.181 0.000 0.863 157 L CB 0.901 43.091 42.059 0.220 0.000 1.140 157 L HN 0.140 nan 8.230 nan 0.000 0.463 158 D N 4.684 125.178 120.400 0.156 0.000 2.498 158 D HA 0.123 4.765 4.640 0.003 0.000 0.229 158 D C -0.786 175.523 176.300 0.014 0.000 1.188 158 D CA -0.010 54.054 54.000 0.107 0.000 1.028 158 D CB -0.039 40.777 40.800 0.027 0.000 1.087 158 D HN 0.260 nan 8.370 nan 0.000 0.510 159 V N 4.449 124.383 119.914 0.033 0.000 2.427 159 V HA 0.520 4.641 4.120 0.003 0.000 0.286 159 V C 0.604 176.656 176.094 -0.071 0.000 1.034 159 V CA -0.714 61.574 62.300 -0.020 0.000 0.893 159 V CB 1.514 33.352 31.823 0.025 0.000 0.982 159 V HN 0.268 nan 8.190 nan 0.000 0.452 160 R N 2.826 123.272 120.500 -0.090 0.000 2.744 160 R HA 0.819 5.160 4.340 0.003 0.000 0.279 160 R C -0.857 175.396 176.300 -0.077 0.000 0.977 160 R CA -0.569 55.476 56.100 -0.092 0.000 0.906 160 R CB 2.353 32.565 30.300 -0.146 0.000 1.197 160 R HN 0.867 nan 8.270 nan 0.000 0.463 161 S N 1.745 117.429 115.700 -0.026 0.000 2.537 161 S HA 0.680 5.152 4.470 0.003 0.000 0.270 161 S C -1.200 173.426 174.600 0.043 0.000 1.142 161 S CA -1.008 57.168 58.200 -0.041 0.000 0.870 161 S CB 1.476 64.641 63.200 -0.058 0.000 1.112 161 S HN 0.431 nan 8.310 nan 0.000 0.466 162 L N -0.829 120.355 121.223 -0.067 0.000 2.350 162 L HA 0.781 5.122 4.340 0.003 0.000 0.260 162 L C -0.546 176.201 176.870 -0.204 0.000 1.015 162 L CA -1.132 53.678 54.840 -0.050 0.000 0.821 162 L CB 1.013 43.023 42.059 -0.081 0.000 1.370 162 L HN 0.792 nan 8.230 nan 0.000 0.416 163 R N 1.250 121.661 120.500 -0.149 0.000 2.233 163 R HA 0.466 4.807 4.340 0.003 0.000 0.334 163 R C -1.295 174.953 176.300 -0.086 0.000 1.037 163 R CA -0.496 55.516 56.100 -0.147 0.000 0.920 163 R CB 0.477 30.703 30.300 -0.123 0.000 1.137 163 R HN 0.494 nan 8.270 nan 0.000 0.492 164 Y N 4.024 124.296 120.300 -0.046 0.000 2.336 164 Y HA 0.135 4.686 4.550 0.002 0.000 0.331 164 Y C -1.447 174.428 175.900 -0.042 0.000 1.211 164 Y CA -1.822 56.259 58.100 -0.031 0.000 1.346 164 Y CB 0.226 38.677 38.460 -0.015 0.000 1.271 164 Y HN 0.458 nan 8.280 nan 0.000 0.538 165 P HA 0.195 nan 4.420 nan 0.000 0.328 165 P C -0.281 177.059 177.300 0.067 0.000 1.305 165 P CA -0.512 62.636 63.100 0.079 0.000 0.745 165 P CB 0.551 32.291 31.700 0.067 0.000 1.462 166 G N -0.190 108.653 108.800 0.072 0.000 2.340 166 G HA2 0.361 4.322 3.960 0.003 0.000 0.245 166 G HA3 0.361 4.322 3.960 0.003 0.000 0.245 166 G C -0.089 174.836 174.900 0.043 0.000 1.294 166 G CA -0.347 44.801 45.100 0.080 0.000 0.896 166 G HN 0.298 nan 8.290 nan 0.000 0.522 167 I N 2.322 122.889 120.570 -0.005 0.000 2.336 167 I HA 0.290 4.461 4.170 0.003 0.000 0.292 167 I C 0.029 176.163 176.117 0.028 0.000 0.991 167 I CA -0.527 60.744 61.300 -0.047 0.000 1.227 167 I CB 1.741 39.608 38.000 -0.220 0.000 1.366 167 I HN 0.234 nan 8.210 nan 0.000 0.466 168 I N 6.134 126.771 120.570 0.112 0.000 2.321 168 I HA 0.345 4.516 4.170 0.003 0.000 0.291 168 I C 0.207 176.417 176.117 0.154 0.000 0.998 168 I CA 0.119 61.528 61.300 0.182 0.000 1.227 168 I CB 1.281 39.460 38.000 0.298 0.000 1.368 168 I HN 0.679 nan 8.210 nan 0.000 0.466 169 S N 4.659 120.403 115.700 0.074 0.000 2.671 169 S HA 0.484 4.956 4.470 0.003 0.000 0.277 169 S C -0.282 174.344 174.600 0.042 0.000 1.165 169 S CA -0.636 57.538 58.200 -0.042 0.000 0.822 169 S CB 1.502 64.570 63.200 -0.220 0.000 1.150 169 S HN 0.674 nan 8.310 nan 0.000 0.479 170 Y N -1.122 119.146 120.300 -0.053 0.000 2.452 170 Y HA 0.549 5.101 4.550 0.002 0.000 0.262 170 Y C 1.763 177.653 175.900 -0.017 0.000 1.089 170 Y CA -0.172 57.914 58.100 -0.022 0.000 1.262 170 Y CB -0.188 38.229 38.460 -0.071 0.000 1.236 170 Y HN 0.571 nan 8.280 nan 0.000 0.512 171 K N 1.717 121.863 120.400 -0.423 0.000 2.025 171 K HA 0.229 4.551 4.320 0.003 0.000 0.207 171 K C 0.730 177.280 176.600 -0.083 0.000 1.049 171 K CA 0.889 57.029 56.287 -0.246 0.000 0.933 171 K CB -0.188 32.081 32.500 -0.386 0.000 0.714 171 K HN 0.368 nan 8.250 nan 0.000 0.438 172 A N 1.571 124.336 122.820 -0.092 0.000 2.306 172 A HA 0.243 4.564 4.320 0.003 0.000 0.314 172 A C -0.986 176.611 177.584 0.023 0.000 1.164 172 A CA -0.632 51.384 52.037 -0.035 0.000 0.822 172 A CB 0.476 19.438 19.000 -0.063 0.000 1.130 172 A HN 0.300 nan 8.150 nan 0.000 0.496 173 E N 2.746 122.968 120.200 0.037 0.000 2.383 173 E HA 0.321 4.672 4.350 0.003 0.000 0.264 173 E C -2.166 174.432 176.600 -0.003 0.000 1.050 173 E CA -1.552 54.871 56.400 0.040 0.000 0.896 173 E CB 0.038 29.757 29.700 0.031 0.000 0.982 173 E HN 0.521 nan 8.360 nan 0.000 0.424 174 P HA -0.020 nan 4.420 nan 0.000 0.272 174 P C -0.129 177.172 177.300 0.002 0.000 1.240 174 P CA -0.160 62.934 63.100 -0.009 0.000 0.791 174 P CB 0.513 32.204 31.700 -0.016 0.000 0.978 175 T N -3.763 110.805 114.554 0.025 0.000 3.533 175 T HA 0.523 4.875 4.350 0.003 0.000 0.275 175 T C 0.639 175.358 174.700 0.032 0.000 1.000 175 T CA 0.072 62.185 62.100 0.021 0.000 1.015 175 T CB -0.728 68.146 68.868 0.009 0.000 1.153 175 T HN 0.589 nan 8.240 nan 0.000 0.504 176 A N -0.082 122.771 122.820 0.056 0.000 2.816 176 A HA 0.004 4.326 4.320 0.003 0.000 0.270 176 A C 1.135 178.719 177.584 0.000 0.000 1.413 176 A CA 0.725 52.781 52.037 0.032 0.000 0.866 176 A CB -2.183 16.811 19.000 -0.011 0.000 1.032 176 A HN 1.508 nan 8.150 nan 0.000 0.642 177 G N -1.941 106.898 108.800 0.066 0.000 2.636 177 G HA2 0.399 4.360 3.960 0.003 0.000 0.246 177 G HA3 0.399 4.360 3.960 0.003 0.000 0.246 177 G C 1.001 175.991 174.900 0.149 0.000 1.216 177 G CA 0.575 45.713 45.100 0.064 0.000 0.854 177 G HN 0.754 nan 8.290 nan 0.000 0.572 178 T N 0.230 114.855 114.554 0.118 0.000 2.665 178 T HA -0.224 4.127 4.350 0.003 0.000 0.268 178 T C 2.612 177.544 174.700 0.385 0.000 1.035 178 T CA 2.314 64.525 62.100 0.185 0.000 1.151 178 T CB -0.397 68.529 68.868 0.097 0.000 0.862 178 T HN 0.780 nan 8.240 nan 0.000 0.438 179 T N -0.721 114.039 114.554 0.343 0.000 3.107 179 T HA 0.076 4.428 4.350 0.003 0.000 0.249 179 T C 1.132 175.964 174.700 0.221 0.000 1.096 179 T CA 0.168 62.466 62.100 0.331 0.000 1.012 179 T CB -0.070 68.956 68.868 0.263 0.000 0.977 179 T HN 0.079 nan 8.240 nan 0.000 0.527 180 D N 1.448 122.010 120.400 0.271 0.000 2.371 180 D HA -0.014 4.628 4.640 0.003 0.000 0.221 180 D C 1.470 177.886 176.300 0.193 0.000 0.986 180 D CA 0.507 54.630 54.000 0.204 0.000 0.899 180 D CB -0.394 40.533 40.800 0.212 0.000 0.902 180 D HN 0.785 nan 8.370 nan 0.000 0.530 181 Y N 0.148 120.533 120.300 0.142 0.000 2.384 181 Y HA -0.061 4.491 4.550 0.003 0.000 0.289 181 Y C 1.959 177.894 175.900 0.058 0.000 1.152 181 Y CA 1.109 59.192 58.100 -0.028 0.000 1.258 181 Y CB -0.460 37.788 38.460 -0.354 0.000 0.979 181 Y HN -0.076 nan 8.280 nan 0.000 0.549 182 A N 0.011 122.362 122.820 -0.782 0.000 2.206 182 A HA 0.141 4.462 4.320 0.003 0.000 0.211 182 A C 1.940 179.546 177.584 0.037 0.000 1.158 182 A CA 1.208 52.906 52.037 -0.566 0.000 0.761 182 A CB -0.619 18.159 19.000 -0.370 0.000 0.801 182 A HN 0.400 nan 8.150 nan 0.000 0.473 183 V N -1.017 118.946 119.914 0.082 0.000 2.806 183 V HA -0.071 4.051 4.120 0.003 0.000 0.239 183 V C 2.098 178.355 176.094 0.272 0.000 1.113 183 V CA 1.087 63.538 62.300 0.253 0.000 1.137 183 V CB -0.526 31.394 31.823 0.162 0.000 0.865 183 V HN 0.534 nan 8.190 nan 0.000 0.482 184 E N 0.414 120.669 120.200 0.091 0.000 2.086 184 E HA -0.305 4.047 4.350 0.003 0.000 0.200 184 E C 2.146 178.719 176.600 -0.046 0.000 1.012 184 E CA 2.042 58.466 56.400 0.040 0.000 0.812 184 E CB -0.256 29.532 29.700 0.146 0.000 0.743 184 E HN 0.569 nan 8.360 nan 0.000 0.453 185 I N 0.374 120.713 120.570 -0.385 0.000 2.264 185 I HA -0.297 3.874 4.170 0.003 0.000 0.248 185 I C 1.760 177.699 176.117 -0.296 0.000 1.111 185 I CA 1.233 62.163 61.300 -0.616 0.000 1.382 185 I CB -0.009 37.726 38.000 -0.441 0.000 1.060 185 I HN 0.012 nan 8.210 nan 0.000 0.418 186 F N -0.247 119.660 119.950 -0.072 0.000 2.234 186 F HA -0.208 4.321 4.527 0.003 0.000 0.299 186 F C 2.076 177.836 175.800 -0.066 0.000 1.087 186 F CA 1.353 59.293 58.000 -0.099 0.000 1.340 186 F CB -0.778 38.192 39.000 -0.049 0.000 1.031 186 F HN 0.068 nan 8.300 nan 0.000 0.500 187 Y N -1.366 118.975 120.300 0.068 0.000 2.145 187 Y HA -0.253 4.299 4.550 0.003 0.000 0.286 187 Y C 2.349 178.181 175.900 -0.113 0.000 1.145 187 Y CA 1.359 59.451 58.100 -0.013 0.000 1.148 187 Y CB -1.281 37.175 38.460 -0.006 0.000 0.981 187 Y HN -0.004 nan 8.280 nan 0.000 0.507 188 Y N -0.829 119.532 120.300 0.101 0.000 2.128 188 Y HA -0.273 4.279 4.550 0.003 0.000 0.284 188 Y C 2.575 178.416 175.900 -0.098 0.000 1.154 188 Y CA 1.240 59.397 58.100 0.095 0.000 1.149 188 Y CB -1.049 37.572 38.460 0.268 0.000 0.976 188 Y HN 0.094 nan 8.280 nan 0.000 0.505 189 A N 0.093 122.678 122.820 -0.391 0.000 1.865 189 A HA -0.230 4.092 4.320 0.003 0.000 0.217 189 A C 2.404 179.807 177.584 -0.303 0.000 1.191 189 A CA 2.643 54.176 52.037 -0.840 0.000 0.623 189 A CB -1.552 16.790 19.000 -1.097 0.000 0.826 189 A HN 0.414 nan 8.150 nan 0.000 0.444 190 V N -2.067 117.730 119.914 -0.195 0.000 2.720 190 V HA -0.144 3.977 4.120 0.003 0.000 0.256 190 V C 1.526 177.570 176.094 -0.084 0.000 1.082 190 V CA 2.320 64.545 62.300 -0.126 0.000 1.101 190 V CB -0.784 30.961 31.823 -0.129 0.000 0.693 190 V HN 0.541 nan 8.190 nan 0.000 0.479 191 K N 0.014 120.376 120.400 -0.064 0.000 2.404 191 K HA 0.273 4.595 4.320 0.003 0.000 0.194 191 K C 0.476 177.095 176.600 0.031 0.000 1.023 191 K CA -0.119 56.153 56.287 -0.025 0.000 1.094 191 K CB 0.007 32.481 32.500 -0.044 0.000 0.841 191 K HN 0.420 nan 8.250 nan 0.000 0.523 192 R N 1.708 122.238 120.500 0.051 0.000 3.405 192 R HA -0.181 4.160 4.340 0.003 0.000 0.258 192 R C -0.916 175.506 176.300 0.203 0.000 1.030 192 R CA 0.703 56.882 56.100 0.133 0.000 0.691 192 R CB -1.718 28.635 30.300 0.088 0.000 1.093 192 R HN 0.398 nan 8.270 nan 0.000 0.448 193 E N 0.961 121.327 120.200 0.277 0.000 2.191 193 E HA 0.201 4.553 4.350 0.003 0.000 0.278 193 E C -0.197 176.698 176.600 0.492 0.000 0.972 193 E CA -0.888 55.715 56.400 0.338 0.000 0.804 193 E CB 1.427 31.324 29.700 0.328 0.000 1.110 193 E HN 0.019 nan 8.360 nan 0.000 0.394 194 K N 3.071 123.653 120.400 0.303 0.000 2.447 194 K HA -0.037 4.284 4.320 0.003 0.000 0.281 194 K C -1.018 175.683 176.600 0.169 0.000 1.031 194 K CA 0.151 56.530 56.287 0.153 0.000 1.019 194 K CB 0.297 32.810 32.500 0.021 0.000 0.918 194 K HN 0.409 nan 8.250 nan 0.000 0.476 195 Y N 3.669 123.895 120.300 -0.123 0.000 2.323 195 Y HA 0.213 4.764 4.550 0.002 0.000 0.331 195 Y C -0.717 174.937 175.900 -0.410 0.000 1.092 195 Y CA -0.488 57.395 58.100 -0.361 0.000 1.150 195 Y CB 0.983 39.366 38.460 -0.129 0.000 1.200 195 Y HN 0.398 nan 8.280 nan 0.000 0.472 196 K N 5.960 125.689 120.400 -1.119 0.000 2.334 196 K HA 0.375 4.697 4.320 0.003 0.000 0.265 196 K C -1.179 174.729 176.600 -1.153 0.000 1.039 196 K CA -0.497 55.274 56.287 -0.860 0.000 0.920 196 K CB 0.864 33.091 32.500 -0.455 0.000 1.160 196 K HN 0.640 nan 8.250 nan 0.000 0.451 197 C N 4.119 122.858 119.300 -0.934 0.000 2.369 197 C HA 0.327 4.789 4.460 0.003 0.000 0.358 197 C C 1.084 175.876 174.990 -0.330 0.000 1.274 197 C CA -0.665 57.945 59.018 -0.680 0.000 1.935 197 C CB -0.651 26.823 27.740 -0.444 0.000 2.431 197 C HN 0.990 nan 8.230 nan 0.000 0.545 198 Y N 3.983 124.175 120.300 -0.179 0.000 2.466 198 Y HA 0.494 5.045 4.550 0.002 0.000 0.272 198 Y C 0.236 176.055 175.900 -0.136 0.000 1.169 198 Y CA -0.561 57.457 58.100 -0.136 0.000 1.285 198 Y CB -0.615 37.777 38.460 -0.112 0.000 1.078 198 Y HN 0.384 nan 8.280 nan 0.000 0.523 199 L N 1.357 122.460 121.223 -0.200 0.000 2.344 199 L HA 0.741 5.083 4.340 0.003 0.000 0.272 199 L C 0.458 177.242 176.870 -0.144 0.000 1.035 199 L CA -1.412 53.312 54.840 -0.194 0.000 0.807 199 L CB 1.424 43.259 42.059 -0.373 0.000 1.237 199 L HN 0.199 nan 8.230 nan 0.000 0.442 200 A N 3.258 125.994 122.820 -0.139 0.000 2.466 200 A HA 0.239 4.561 4.320 0.003 0.000 0.238 200 A C -1.523 175.882 177.584 -0.299 0.000 1.074 200 A CA -0.884 51.041 52.037 -0.186 0.000 0.774 200 A CB -0.277 18.632 19.000 -0.152 0.000 1.015 200 A HN 0.624 nan 8.150 nan 0.000 0.498 201 P HA -0.141 nan 4.420 nan 0.000 0.216 201 P C 0.349 177.484 177.300 -0.275 0.000 1.150 201 P CA 1.679 64.331 63.100 -0.746 0.000 0.843 201 P CB -0.118 30.980 31.700 -1.003 0.000 0.787 202 N N -1.155 117.424 118.700 -0.201 0.000 2.321 202 N HA 0.106 4.847 4.740 0.003 0.000 0.242 202 N C 0.259 175.744 175.510 -0.043 0.000 1.141 202 N CA -0.394 52.604 53.050 -0.086 0.000 0.864 202 N CB -0.077 38.364 38.487 -0.078 0.000 1.100 202 N HN -0.120 nan 8.380 nan 0.000 0.510 203 R N 2.054 122.523 120.500 -0.052 0.000 2.429 203 R HA 0.327 4.668 4.340 0.003 0.000 0.302 203 R C -0.564 175.764 176.300 0.046 0.000 1.268 203 R CA -0.245 55.843 56.100 -0.020 0.000 1.090 203 R CB -0.352 29.911 30.300 -0.061 0.000 1.102 203 R HN 0.099 nan 8.270 nan 0.000 0.522 204 A N 4.887 127.743 122.820 0.060 0.000 2.409 204 A HA 0.493 4.815 4.320 0.003 0.000 0.262 204 A C -0.692 176.942 177.584 0.083 0.000 1.113 204 A CA -0.184 51.902 52.037 0.081 0.000 0.790 204 A CB 0.266 19.311 19.000 0.075 0.000 1.046 204 A HN 0.702 nan 8.150 nan 0.000 0.496 205 L N 3.375 124.624 121.223 0.044 0.000 2.465 205 L HA 0.488 4.830 4.340 0.003 0.000 0.257 205 L C -2.503 174.344 176.870 -0.038 0.000 0.988 205 L CA -2.178 52.701 54.840 0.065 0.000 0.827 205 L CB 3.141 45.285 42.059 0.142 0.000 1.397 205 L HN 0.482 nan 8.230 nan 0.000 0.410 206 P HA 0.316 nan 4.420 nan 0.000 0.279 206 P C -1.300 175.991 177.300 -0.016 0.000 1.239 206 P CA -0.224 62.884 63.100 0.012 0.000 0.789 206 P CB 1.256 32.989 31.700 0.054 0.000 0.933 207 M N 2.445 122.032 119.600 -0.022 0.000 2.683 207 M HA 0.601 5.083 4.480 0.003 0.000 0.274 207 M C -0.090 176.136 176.300 -0.125 0.000 1.272 207 M CA -0.713 54.600 55.300 0.022 0.000 0.833 207 M CB 2.473 35.142 32.600 0.114 0.000 1.708 207 M HN 0.474 nan 8.290 nan 0.000 0.463 208 M N -0.057 119.523 119.600 -0.033 0.000 2.643 208 M HA 0.535 5.016 4.480 0.003 0.000 0.276 208 M C -2.224 174.159 176.300 0.139 0.000 1.200 208 M CA -0.929 54.293 55.300 -0.129 0.000 0.863 208 M CB 2.527 35.087 32.600 -0.066 0.000 1.711 208 M HN 0.536 nan 8.290 nan 0.000 0.492 209 Y N 1.858 122.167 120.300 0.015 0.000 2.320 209 Y HA 0.432 4.984 4.550 0.002 0.000 0.324 209 Y C 1.045 176.862 175.900 -0.138 0.000 1.190 209 Y CA -0.777 57.312 58.100 -0.018 0.000 1.215 209 Y CB 1.808 40.258 38.460 -0.017 0.000 1.221 209 Y HN 0.962 nan 8.280 nan 0.000 0.486 210 M N 6.177 125.473 119.600 -0.506 0.000 2.149 210 M HA -0.044 4.437 4.480 0.003 0.000 0.261 210 M C -1.473 174.517 176.300 -0.517 0.000 1.064 210 M CA 1.902 56.889 55.300 -0.521 0.000 1.102 210 M CB -1.339 30.931 32.600 -0.549 0.000 1.369 210 M HN 0.501 nan 8.290 nan 0.000 0.408 211 P HA -0.138 nan 4.420 nan 0.000 0.215 211 P C 0.811 178.018 177.300 -0.156 0.000 1.153 211 P CA 1.529 64.384 63.100 -0.409 0.000 0.853 211 P CB -0.251 31.119 31.700 -0.549 0.000 0.788 212 D N -0.949 119.411 120.400 -0.067 0.000 2.149 212 D HA -0.060 4.581 4.640 0.003 0.000 0.201 212 D C 2.008 178.375 176.300 0.112 0.000 0.972 212 D CA 1.297 55.354 54.000 0.095 0.000 0.835 212 D CB -0.667 40.234 40.800 0.169 0.000 0.966 212 D HN 0.037 nan 8.370 nan 0.000 0.476 213 A N 0.990 123.813 122.820 0.006 0.000 1.883 213 A HA -0.153 4.168 4.320 0.003 0.000 0.217 213 A C 2.396 179.997 177.584 0.027 0.000 1.186 213 A CA 1.038 53.090 52.037 0.024 0.000 0.624 213 A CB -0.829 17.991 19.000 -0.299 0.000 0.822 213 A HN 0.195 nan 8.150 nan 0.000 0.444 214 L N -0.793 120.307 121.223 -0.205 0.000 2.017 214 L HA -0.202 4.140 4.340 0.003 0.000 0.208 214 L C 2.635 179.337 176.870 -0.281 0.000 1.073 214 L CA 1.981 56.573 54.840 -0.414 0.000 0.745 214 L CB -0.469 41.061 42.059 -0.882 0.000 0.894 214 L HN 0.485 nan 8.230 nan 0.000 0.432 215 K N 0.460 120.799 120.400 -0.102 0.000 2.032 215 K HA -0.217 4.104 4.320 0.003 0.000 0.209 215 K C 2.135 178.868 176.600 0.223 0.000 1.048 215 K CA 1.531 57.897 56.287 0.132 0.000 0.927 215 K CB -0.151 32.458 32.500 0.182 0.000 0.712 215 K HN 0.261 nan 8.250 nan 0.000 0.441 216 A N 1.050 124.048 122.820 0.297 0.000 1.877 216 A HA -0.160 4.162 4.320 0.003 0.000 0.216 216 A C 2.079 179.765 177.584 0.170 0.000 1.186 216 A CA 1.470 53.779 52.037 0.454 0.000 0.620 216 A CB -0.731 18.620 19.000 0.585 0.000 0.822 216 A HN 0.375 nan 8.150 nan 0.000 0.443 217 L N -0.205 121.099 121.223 0.135 0.000 2.012 217 L HA -0.134 4.207 4.340 0.003 0.000 0.210 217 L C 2.486 179.431 176.870 0.125 0.000 1.073 217 L CA 1.885 56.770 54.840 0.075 0.000 0.748 217 L CB -0.453 41.697 42.059 0.151 0.000 0.891 217 L HN 0.184 nan 8.230 nan 0.000 0.431 218 V N -0.547 119.477 119.914 0.182 0.000 2.379 218 V HA -0.238 3.883 4.120 0.003 0.000 0.245 218 V C 2.162 178.410 176.094 0.258 0.000 1.044 218 V CA 1.696 64.181 62.300 0.308 0.000 1.036 218 V CB -0.712 31.325 31.823 0.355 0.000 0.664 218 V HN 0.422 nan 8.190 nan 0.000 0.453 219 D N 0.006 120.514 120.400 0.181 0.000 2.149 219 D HA -0.157 4.484 4.640 0.003 0.000 0.198 219 D C 1.927 178.145 176.300 -0.135 0.000 0.990 219 D CA 1.098 55.190 54.000 0.153 0.000 0.839 219 D CB -0.224 40.787 40.800 0.353 0.000 0.948 219 D HN 0.352 nan 8.370 nan 0.000 0.460 220 L N -0.205 120.681 121.223 -0.562 0.000 2.056 220 L HA -0.134 4.207 4.340 0.003 0.000 0.207 220 L C 2.204 178.820 176.870 -0.424 0.000 1.078 220 L CA 1.463 55.678 54.840 -1.041 0.000 0.749 220 L CB -0.954 40.361 42.059 -1.240 0.000 0.901 220 L HN 0.071 nan 8.230 nan 0.000 0.433 221 Y N 0.591 120.727 120.300 -0.274 0.000 2.151 221 Y HA -0.287 4.264 4.550 0.002 0.000 0.284 221 Y C 2.230 178.071 175.900 -0.098 0.000 1.166 221 Y CA 2.257 60.267 58.100 -0.150 0.000 1.163 221 Y CB 0.018 38.518 38.460 0.067 0.000 0.974 221 Y HN 0.392 nan 8.280 nan 0.000 0.511 222 E N 0.595 120.750 120.200 -0.074 0.000 2.435 222 E HA 0.098 4.449 4.350 0.003 0.000 0.195 222 E C 0.834 177.362 176.600 -0.119 0.000 1.029 222 E CA 0.115 56.444 56.400 -0.118 0.000 0.865 222 E CB -0.025 29.725 29.700 0.083 0.000 0.833 222 E HN 0.434 nan 8.360 nan 0.000 0.510 223 A N 1.753 124.501 122.820 -0.121 0.000 2.466 223 A HA -0.009 4.313 4.320 0.003 0.000 0.238 223 A C -0.288 177.250 177.584 -0.078 0.000 1.074 223 A CA -0.094 51.908 52.037 -0.057 0.000 0.774 223 A CB 0.201 19.166 19.000 -0.057 0.000 1.015 223 A HN -0.009 nan 8.150 nan 0.000 0.498 224 D N -0.193 120.192 120.400 -0.026 0.000 2.348 224 D HA 0.242 4.884 4.640 0.003 0.000 0.253 224 D C 1.454 177.737 176.300 -0.029 0.000 1.161 224 D CA -0.079 53.901 54.000 -0.033 0.000 0.876 224 D CB 0.641 41.436 40.800 -0.009 0.000 1.160 224 D HN 0.545 nan 8.370 nan 0.000 0.459 225 R N 2.628 123.099 120.500 -0.048 0.000 2.096 225 R HA -0.181 4.161 4.340 0.003 0.000 0.240 225 R C 1.213 177.507 176.300 -0.010 0.000 1.139 225 R CA 1.903 57.975 56.100 -0.046 0.000 0.952 225 R CB -0.100 30.185 30.300 -0.025 0.000 0.854 225 R HN 0.695 nan 8.270 nan 0.000 0.436 226 D N -0.696 119.714 120.400 0.017 0.000 2.378 226 D HA -0.147 4.495 4.640 0.003 0.000 0.222 226 D C 1.130 177.452 176.300 0.037 0.000 0.980 226 D CA 0.685 54.707 54.000 0.038 0.000 0.907 226 D CB 0.072 40.892 40.800 0.033 0.000 0.899 226 D HN 0.047 nan 8.370 nan 0.000 0.527 227 K N 0.141 120.561 120.400 0.033 0.000 2.354 227 K HA 0.264 4.586 4.320 0.003 0.000 0.194 227 K C 0.802 177.452 176.600 0.084 0.000 1.045 227 K CA -0.156 56.164 56.287 0.054 0.000 1.026 227 K CB 0.356 32.889 32.500 0.056 0.000 0.866 227 K HN 0.249 nan 8.250 nan 0.000 0.530 228 L N 1.344 122.615 121.223 0.080 0.000 2.426 228 L HA 0.061 4.403 4.340 0.003 0.000 0.271 228 L C 1.556 178.481 176.870 0.092 0.000 1.169 228 L CA -0.386 54.537 54.840 0.138 0.000 0.836 228 L CB 0.875 42.990 42.059 0.094 0.000 1.112 228 L HN -0.159 nan 8.230 nan 0.000 0.465 229 V N 0.862 120.851 119.914 0.125 0.000 2.950 229 V HA 0.029 4.151 4.120 0.003 0.000 0.231 229 V C 1.543 177.641 176.094 0.006 0.000 1.205 229 V CA 0.133 62.468 62.300 0.059 0.000 1.239 229 V CB -0.307 31.552 31.823 0.060 0.000 1.050 229 V HN 0.644 nan 8.190 nan 0.000 0.498 230 L N 1.138 122.346 121.223 -0.025 0.000 1.994 230 L HA 0.053 4.395 4.340 0.003 0.000 0.208 230 L C 2.430 179.145 176.870 -0.259 0.000 1.071 230 L CA 3.205 57.922 54.840 -0.206 0.000 0.745 230 L CB -0.696 41.106 42.059 -0.428 0.000 0.892 230 L HN 0.801 nan 8.230 nan 0.000 0.431 231 R N -1.921 118.449 120.500 -0.216 0.000 2.902 231 R HA -0.235 4.106 4.340 0.003 0.000 0.237 231 R C -0.281 175.990 176.300 -0.048 0.000 0.777 231 R CA 1.570 57.656 56.100 -0.024 0.000 1.747 231 R CB -1.442 28.761 30.300 -0.162 0.000 1.248 231 R HN 0.550 nan 8.270 nan 0.000 0.577 232 N N -0.256 118.324 118.700 -0.199 0.000 2.258 232 N HA 0.415 5.156 4.740 0.003 0.000 0.299 232 N C -0.098 175.286 175.510 -0.210 0.000 1.047 232 N CA 0.543 53.514 53.050 -0.132 0.000 0.814 232 N CB 1.907 40.351 38.487 -0.072 0.000 1.413 232 N HN 0.575 nan 8.380 nan 0.000 0.478 233 G N 1.369 110.087 108.800 -0.136 0.000 2.130 233 G HA2 -0.256 3.705 3.960 0.003 0.000 0.216 233 G HA3 -0.256 3.705 3.960 0.003 0.000 0.216 233 G C -0.672 174.168 174.900 -0.101 0.000 0.999 233 G CA -0.338 44.682 45.100 -0.133 0.000 0.686 233 G HN 0.569 nan 8.290 nan 0.000 0.515 234 Y N 1.318 121.617 120.300 -0.000 0.000 2.605 234 Y HA 0.244 4.796 4.550 0.003 0.000 0.336 234 Y C 1.073 176.948 175.900 -0.043 0.000 1.111 234 Y CA -0.505 57.608 58.100 0.023 0.000 1.422 234 Y CB 0.331 38.890 38.460 0.165 0.000 1.193 234 Y HN 0.142 nan 8.280 nan 0.000 0.526 235 N N 2.990 121.747 118.700 0.095 0.000 2.454 235 N HA 0.230 4.972 4.740 0.003 0.000 0.260 235 N C -0.698 174.753 175.510 -0.100 0.000 1.218 235 N CA -0.052 53.022 53.050 0.039 0.000 0.904 235 N CB 0.926 39.455 38.487 0.070 0.000 1.065 235 N HN 0.434 nan 8.380 nan 0.000 0.462 236 V N -1.053 118.768 119.914 -0.155 0.000 2.925 236 V HA 0.908 5.029 4.120 0.003 0.000 0.311 236 V C -0.067 175.991 176.094 -0.061 0.000 1.104 236 V CA -0.591 61.485 62.300 -0.372 0.000 0.954 236 V CB 1.955 33.385 31.823 -0.656 0.000 1.022 236 V HN 0.620 nan 8.190 nan 0.000 0.427 237 T N 1.740 116.336 114.554 0.070 0.000 2.830 237 T HA 0.755 5.107 4.350 0.003 0.000 0.322 237 T C 0.284 175.072 174.700 0.146 0.000 1.501 237 T CA 0.541 62.704 62.100 0.106 0.000 1.036 237 T CB 1.822 70.731 68.868 0.068 0.000 1.379 237 T HN 1.586 nan 8.240 nan 0.000 0.493 238 A N 1.607 124.371 122.820 -0.092 0.000 2.026 238 A HA 0.694 5.015 4.320 0.003 0.000 0.201 238 A C -0.434 177.073 177.584 -0.129 0.000 1.318 238 A CA 0.408 52.304 52.037 -0.235 0.000 0.857 238 A CB 0.174 18.806 19.000 -0.613 0.000 0.939 238 A HN 1.008 nan 8.150 nan 0.000 0.476 239 Y N -3.774 116.627 120.300 0.169 0.000 2.702 239 Y HA 0.645 5.196 4.550 0.002 0.000 0.336 239 Y C -0.767 175.195 175.900 0.103 0.000 1.203 239 Y CA -1.123 57.076 58.100 0.166 0.000 1.072 239 Y CB 0.616 39.221 38.460 0.240 0.000 1.327 239 Y HN -0.205 nan 8.280 nan 0.000 0.456 240 T N 3.244 117.989 114.554 0.319 0.000 2.824 240 T HA 0.725 5.077 4.350 0.003 0.000 0.282 240 T C -1.363 173.468 174.700 0.218 0.000 0.993 240 T CA -0.613 61.573 62.100 0.144 0.000 0.967 240 T CB 0.731 69.667 68.868 0.112 0.000 0.960 240 T HN 0.610 nan 8.240 nan 0.000 0.441 241 F N -0.483 119.592 119.950 0.207 0.000 2.686 241 F HA 0.807 5.335 4.527 0.003 0.000 0.311 241 F C -0.120 175.790 175.800 0.182 0.000 1.128 241 F CA -1.343 56.755 58.000 0.162 0.000 0.946 241 F CB 0.613 39.690 39.000 0.128 0.000 1.336 241 F HN 0.503 nan 8.300 nan 0.000 0.457 242 T N -2.134 112.699 114.554 0.465 0.000 2.944 242 T HA 0.528 4.880 4.350 0.003 0.000 0.284 242 T C -2.419 172.561 174.700 0.466 0.000 1.010 242 T CA -2.172 60.133 62.100 0.343 0.000 1.025 242 T CB 1.894 70.864 68.868 0.170 0.000 1.079 242 T HN 0.407 nan 8.240 nan 0.000 0.516 243 P HA -0.149 nan 4.420 nan 0.000 0.216 243 P C 1.899 179.399 177.300 0.333 0.000 1.153 243 P CA 1.589 64.886 63.100 0.329 0.000 0.858 243 P CB -0.116 31.565 31.700 -0.032 0.000 0.789 244 S N -0.720 115.122 115.700 0.237 0.000 2.402 244 S HA -0.155 4.317 4.470 0.003 0.000 0.229 244 S C 1.861 176.609 174.600 0.246 0.000 1.021 244 S CA 1.017 59.374 58.200 0.262 0.000 0.974 244 S CB -1.114 62.157 63.200 0.117 0.000 0.800 244 S HN 0.227 nan 8.310 nan 0.000 0.484 245 E N 0.939 121.252 120.200 0.189 0.000 2.047 245 E HA -0.056 4.295 4.350 0.003 0.000 0.191 245 E C 2.042 178.659 176.600 0.028 0.000 0.987 245 E CA 1.080 57.551 56.400 0.118 0.000 0.799 245 E CB -0.319 29.467 29.700 0.144 0.000 0.752 245 E HN 0.384 nan 8.360 nan 0.000 0.449 246 L N 0.727 121.946 121.223 -0.007 0.000 2.042 246 L HA -0.211 4.131 4.340 0.003 0.000 0.210 246 L C 2.237 179.075 176.870 -0.053 0.000 1.076 246 L CA 1.740 56.451 54.840 -0.216 0.000 0.749 246 L CB -0.776 41.095 42.059 -0.314 0.000 0.893 246 L HN 0.172 nan 8.230 nan 0.000 0.432 247 Y N -0.230 120.080 120.300 0.016 0.000 2.114 247 Y HA -0.221 4.331 4.550 0.002 0.000 0.284 247 Y C 2.569 178.499 175.900 0.051 0.000 1.143 247 Y CA 1.984 60.129 58.100 0.075 0.000 1.135 247 Y CB -0.714 37.786 38.460 0.068 0.000 0.980 247 Y HN 0.221 nan 8.280 nan 0.000 0.499 248 S N 0.507 116.140 115.700 -0.112 0.000 2.370 248 S HA -0.216 4.255 4.470 0.003 0.000 0.226 248 S C 1.826 176.305 174.600 -0.201 0.000 1.033 248 S CA 1.853 59.918 58.200 -0.226 0.000 1.011 248 S CB -0.292 62.892 63.200 -0.027 0.000 0.852 248 S HN 0.485 nan 8.310 nan 0.000 0.457 249 K N 0.756 121.068 120.400 -0.146 0.000 2.062 249 K HA 0.095 4.417 4.320 0.003 0.000 0.205 249 K C 1.983 178.495 176.600 -0.145 0.000 1.051 249 K CA 0.989 57.195 56.287 -0.135 0.000 0.941 249 K CB -0.292 32.123 32.500 -0.143 0.000 0.719 249 K HN 0.308 nan 8.250 nan 0.000 0.440 250 I N 1.472 121.937 120.570 -0.175 0.000 2.208 250 I HA -0.315 3.857 4.170 0.003 0.000 0.245 250 I C 2.518 178.554 176.117 -0.135 0.000 1.097 250 I CA 1.299 62.498 61.300 -0.168 0.000 1.363 250 I CB -0.201 37.656 38.000 -0.239 0.000 1.051 250 I HN 0.148 nan 8.210 nan 0.000 0.413 251 K N 1.114 121.398 120.400 -0.192 0.000 2.147 251 K HA -0.202 4.120 4.320 0.003 0.000 0.205 251 K C 1.866 178.399 176.600 -0.112 0.000 1.049 251 K CA 1.341 57.523 56.287 -0.173 0.000 0.936 251 K CB 0.027 32.285 32.500 -0.402 0.000 0.722 251 K HN 0.341 nan 8.250 nan 0.000 0.446 252 E N -0.256 119.875 120.200 -0.115 0.000 2.209 252 E HA -0.204 4.148 4.350 0.003 0.000 0.196 252 E C 1.946 178.511 176.600 -0.059 0.000 0.993 252 E CA 1.143 57.497 56.400 -0.076 0.000 0.819 252 E CB 0.118 29.776 29.700 -0.071 0.000 0.745 252 E HN 0.193 nan 8.360 nan 0.000 0.477 253 R N -0.304 120.157 120.500 -0.065 0.000 2.156 253 R HA 0.222 4.564 4.340 0.003 0.000 0.207 253 R C 0.554 176.825 176.300 -0.047 0.000 1.040 253 R CA 0.571 56.639 56.100 -0.053 0.000 1.013 253 R CB 0.671 30.937 30.300 -0.056 0.000 0.931 253 R HN 0.007 nan 8.270 nan 0.000 0.465 254 I N 1.848 122.390 120.570 -0.047 0.000 2.796 254 I HA 0.200 4.372 4.170 0.003 0.000 0.279 254 I C -1.949 174.180 176.117 0.020 0.000 1.289 254 I CA -1.638 59.647 61.300 -0.025 0.000 1.021 254 I CB 2.344 40.306 38.000 -0.064 0.000 1.414 254 I HN -0.088 nan 8.210 nan 0.000 0.562 255 P HA -0.085 nan 4.420 nan 0.000 0.226 255 P C 0.799 178.134 177.300 0.058 0.000 1.153 255 P CA 1.135 64.244 63.100 0.016 0.000 0.777 255 P CB 0.364 32.065 31.700 0.001 0.000 0.794 256 E N -1.188 119.062 120.200 0.083 0.000 2.427 256 E HA 0.001 4.353 4.350 0.003 0.000 0.196 256 E C 0.501 177.218 176.600 0.195 0.000 1.028 256 E CA -0.066 56.399 56.400 0.108 0.000 0.864 256 E CB -0.735 29.019 29.700 0.090 0.000 0.813 256 E HN 0.185 nan 8.360 nan 0.000 0.514 257 F N 2.302 122.279 119.950 0.044 0.000 2.572 257 F HA 0.081 4.609 4.527 0.003 0.000 0.370 257 F C 0.527 176.467 175.800 0.233 0.000 1.103 257 F CA -0.317 57.748 58.000 0.109 0.000 1.286 257 F CB 0.359 39.394 39.000 0.060 0.000 1.105 257 F HN -0.158 nan 8.300 nan 0.000 0.583 258 E N 5.921 125.986 120.200 -0.225 0.000 2.369 258 E HA 0.553 4.905 4.350 0.003 0.000 0.270 258 E C -1.250 174.933 176.600 -0.694 0.000 0.909 258 E CA -0.942 55.280 56.400 -0.296 0.000 0.775 258 E CB 3.184 32.810 29.700 -0.122 0.000 1.270 258 E HN 0.650 nan 8.360 nan 0.000 0.445 259 I N 0.696 120.837 120.570 -0.715 0.000 2.913 259 I HA 0.249 4.420 4.170 0.003 0.000 0.302 259 I C -1.675 174.017 176.117 -0.709 0.000 1.246 259 I CA -0.472 60.340 61.300 -0.814 0.000 1.010 259 I CB 2.273 39.572 38.000 -1.169 0.000 1.259 259 I HN 0.639 nan 8.210 nan 0.000 0.434 260 E N 4.638 124.403 120.200 -0.724 0.000 2.367 260 E HA 0.420 4.772 4.350 0.003 0.000 0.273 260 E C -2.175 174.002 176.600 -0.705 0.000 0.903 260 E CA -0.712 55.352 56.400 -0.560 0.000 0.764 260 E CB 2.035 31.548 29.700 -0.313 0.000 1.252 260 E HN 0.479 nan 8.360 nan 0.000 0.446 261 Y N 1.102 121.269 120.300 -0.223 0.000 2.334 261 Y HA 0.395 4.947 4.550 0.004 0.000 0.336 261 Y C -0.282 175.523 175.900 -0.159 0.000 0.960 261 Y CA -0.790 57.185 58.100 -0.208 0.000 1.164 261 Y CB 2.046 40.395 38.460 -0.184 0.000 1.155 261 Y HN 0.353 nan 8.280 nan 0.000 0.478 262 K N 3.830 124.204 120.400 -0.043 0.000 2.687 262 K HA 0.161 4.482 4.320 0.003 0.000 0.197 262 K C -0.865 175.736 176.600 0.002 0.000 1.049 262 K CA -0.694 55.575 56.287 -0.030 0.000 1.030 262 K CB 0.828 33.291 32.500 -0.061 0.000 1.261 262 K HN 0.581 nan 8.250 nan 0.000 0.565 263 E N 2.047 122.253 120.200 0.011 0.000 2.392 263 E HA 0.030 4.382 4.350 0.003 0.000 0.264 263 E C -0.105 176.507 176.600 0.019 0.000 1.024 263 E CA -0.007 56.401 56.400 0.012 0.000 0.903 263 E CB 0.683 30.374 29.700 -0.016 0.000 0.963 263 E HN 0.514 nan 8.360 nan 0.000 0.432 264 D N 0.386 120.796 120.400 0.017 0.000 2.904 264 D HA 0.137 4.779 4.640 0.003 0.000 0.290 264 D C 0.892 177.199 176.300 0.011 0.000 1.180 264 D CA -0.802 53.224 54.000 0.042 0.000 1.065 264 D CB -0.666 40.184 40.800 0.083 0.000 1.386 264 D HN 0.337 nan 8.370 nan 0.000 0.599 265 F N -0.003 119.923 119.950 -0.041 0.000 2.192 265 F HA -0.017 4.511 4.527 0.002 0.000 0.301 265 F C 1.964 177.729 175.800 -0.058 0.000 1.079 265 F CA 0.915 58.886 58.000 -0.048 0.000 1.303 265 F CB -0.378 38.593 39.000 -0.049 0.000 1.024 265 F HN 0.034 nan 8.300 nan 0.000 0.494 266 R N 0.428 120.373 120.500 -0.925 0.000 2.115 266 R HA -0.147 4.195 4.340 0.003 0.000 0.230 266 R C 1.820 177.946 176.300 -0.290 0.000 1.111 266 R CA 1.514 57.202 56.100 -0.686 0.000 0.976 266 R CB -0.709 29.190 30.300 -0.668 0.000 0.870 266 R HN 0.358 nan 8.270 nan 0.000 0.445 267 D N 0.835 121.130 120.400 -0.175 0.000 2.123 267 D HA -0.151 4.491 4.640 0.003 0.000 0.196 267 D C 1.470 177.680 176.300 -0.151 0.000 0.992 267 D CA 1.374 55.298 54.000 -0.127 0.000 0.833 267 D CB 0.194 40.947 40.800 -0.078 0.000 0.954 267 D HN 0.078 nan 8.370 nan 0.000 0.455 268 K N -0.301 120.025 120.400 -0.124 0.000 2.097 268 K HA -0.076 4.246 4.320 0.003 0.000 0.206 268 K C 2.275 178.771 176.600 -0.174 0.000 1.049 268 K CA 0.798 57.025 56.287 -0.099 0.000 0.933 268 K CB -0.042 32.443 32.500 -0.025 0.000 0.717 268 K HN 0.280 nan 8.250 nan 0.000 0.442 269 I N 1.102 121.524 120.570 -0.246 0.000 2.142 269 I HA -0.298 3.874 4.170 0.003 0.000 0.240 269 I C 2.542 178.162 176.117 -0.828 0.000 1.078 269 I CA 1.288 62.334 61.300 -0.423 0.000 1.343 269 I CB -0.457 37.303 38.000 -0.400 0.000 1.046 269 I HN 0.140 nan 8.210 nan 0.000 0.405 270 A N 0.717 123.106 122.820 -0.718 0.000 1.940 270 A HA -0.198 4.123 4.320 0.003 0.000 0.219 270 A C 2.479 179.855 177.584 -0.346 0.000 1.176 270 A CA 1.892 53.538 52.037 -0.652 0.000 0.631 270 A CB -0.858 17.982 19.000 -0.267 0.000 0.814 270 A HN 0.475 nan 8.150 nan 0.000 0.446 271 A N -0.366 122.311 122.820 -0.238 0.000 2.070 271 A HA -0.055 4.267 4.320 0.003 0.000 0.220 271 A C 2.253 179.801 177.584 -0.060 0.000 1.159 271 A CA 2.178 54.151 52.037 -0.107 0.000 0.656 271 A CB -1.127 17.824 19.000 -0.082 0.000 0.800 271 A HN 0.812 nan 8.150 nan 0.000 0.453 272 T N -4.851 109.627 114.554 -0.126 0.000 3.088 272 T HA 0.047 4.399 4.350 0.003 0.000 0.259 272 T C 0.287 175.141 174.700 0.256 0.000 1.122 272 T CA -0.223 61.892 62.100 0.025 0.000 1.095 272 T CB -0.261 68.627 68.868 0.033 0.000 0.930 272 T HN 0.364 nan 8.240 nan 0.000 0.508 273 W N 2.978 124.345 121.300 0.111 0.000 2.375 273 W HA 0.523 5.183 4.660 0.001 0.000 0.336 273 W C -2.358 174.210 176.519 0.082 0.000 1.160 273 W CA -3.410 54.021 57.345 0.143 0.000 1.266 273 W CB -0.069 29.490 29.460 0.165 0.000 1.195 273 W HN -0.035 nan 8.180 nan 0.000 0.599 274 P HA 0.078 nan 4.420 nan 0.000 0.273 274 P C 0.056 177.430 177.300 0.122 0.000 1.250 274 P CA 0.286 63.438 63.100 0.088 0.000 0.793 274 P CB 1.443 33.077 31.700 -0.110 0.000 1.011 275 E N -0.434 119.806 120.200 0.067 0.000 2.166 275 E HA 0.039 4.391 4.350 0.003 0.000 0.192 275 E C 0.381 177.017 176.600 0.060 0.000 0.967 275 E CA 0.591 57.035 56.400 0.073 0.000 0.840 275 E CB 0.198 29.933 29.700 0.057 0.000 0.795 275 E HN 0.553 nan 8.360 nan 0.000 0.470 276 S N 0.016 115.738 115.700 0.036 0.000 2.546 276 S HA 0.571 5.042 4.470 0.003 0.000 0.274 276 S C -0.838 173.765 174.600 0.004 0.000 1.121 276 S CA -1.020 57.201 58.200 0.036 0.000 0.887 276 S CB 1.475 64.703 63.200 0.047 0.000 1.094 276 S HN 0.030 nan 8.310 nan 0.000 0.474 277 L N 1.670 122.905 121.223 0.020 0.000 2.330 277 L HA 0.592 4.934 4.340 0.003 0.000 0.271 277 L C -0.637 176.246 176.870 0.021 0.000 1.013 277 L CA -0.917 53.926 54.840 0.006 0.000 0.816 277 L CB 1.519 43.599 42.059 0.035 0.000 1.287 277 L HN 0.733 nan 8.230 nan 0.000 0.435 278 D N 0.780 121.185 120.400 0.008 0.000 2.313 278 D HA 0.111 4.752 4.640 0.003 0.000 0.239 278 D C 0.401 176.716 176.300 0.026 0.000 1.142 278 D CA -0.184 53.828 54.000 0.020 0.000 0.847 278 D CB 1.526 42.330 40.800 0.007 0.000 1.082 278 D HN 0.526 nan 8.370 nan 0.000 0.480 279 S N 1.706 117.433 115.700 0.046 0.000 2.574 279 S HA 0.083 4.554 4.470 0.003 0.000 0.242 279 S C 1.384 176.002 174.600 0.030 0.000 0.982 279 S CA -0.448 57.769 58.200 0.028 0.000 0.977 279 S CB 0.190 63.426 63.200 0.059 0.000 0.814 279 S HN 0.249 nan 8.310 nan 0.000 0.464 280 S N 2.725 118.439 115.700 0.024 0.000 2.365 280 S HA -0.176 4.295 4.470 0.003 0.000 0.225 280 S C 1.717 176.307 174.600 -0.017 0.000 1.039 280 S CA 1.914 60.118 58.200 0.007 0.000 1.033 280 S CB -0.326 62.881 63.200 0.011 0.000 0.887 280 S HN 0.773 nan 8.310 nan 0.000 0.447 281 E N 1.441 121.646 120.200 0.009 0.000 2.085 281 E HA -0.122 4.229 4.350 0.003 0.000 0.194 281 E C 2.362 178.940 176.600 -0.036 0.000 0.994 281 E CA 1.153 57.584 56.400 0.051 0.000 0.801 281 E CB -0.314 29.456 29.700 0.117 0.000 0.743 281 E HN 0.529 nan 8.360 nan 0.000 0.453 282 A N 0.841 123.549 122.820 -0.186 0.000 1.902 282 A HA -0.177 4.145 4.320 0.003 0.000 0.217 282 A C 2.339 179.349 177.584 -0.957 0.000 1.181 282 A CA 1.645 53.144 52.037 -0.897 0.000 0.623 282 A CB -0.478 17.972 19.000 -0.916 0.000 0.818 282 A HN 0.130 nan 8.150 nan 0.000 0.443 283 S N 0.623 116.107 115.700 -0.361 0.000 2.356 283 S HA -0.151 4.320 4.470 0.003 0.000 0.223 283 S C 1.915 176.401 174.600 -0.189 0.000 1.032 283 S CA 1.418 59.492 58.200 -0.210 0.000 1.005 283 S CB -0.442 62.722 63.200 -0.061 0.000 0.867 283 S HN 0.683 nan 8.310 nan 0.000 0.449 284 N N 1.404 120.022 118.700 -0.136 0.000 2.106 284 N HA -0.067 4.675 4.740 0.003 0.000 0.188 284 N C 1.643 177.123 175.510 -0.049 0.000 1.029 284 N CA 1.109 54.120 53.050 -0.065 0.000 0.848 284 N CB -0.361 38.113 38.487 -0.022 0.000 1.007 284 N HN 0.565 nan 8.380 nan 0.000 0.423 285 E N -0.535 119.622 120.200 -0.072 0.000 2.158 285 E HA -0.034 4.317 4.350 0.003 0.000 0.191 285 E C 0.908 177.573 176.600 0.108 0.000 0.982 285 E CA 0.666 57.094 56.400 0.047 0.000 0.823 285 E CB 0.028 29.847 29.700 0.198 0.000 0.766 285 E HN 0.637 nan 8.360 nan 0.000 0.468 286 W N -1.286 119.987 121.300 -0.045 0.000 2.036 286 W HA 0.464 5.125 4.660 0.003 0.000 0.298 286 W C 0.394 176.916 176.519 0.006 0.000 0.885 286 W CA -0.090 57.226 57.345 -0.048 0.000 1.488 286 W CB -0.273 29.114 29.460 -0.121 0.000 1.079 286 W HN 0.129 nan 8.180 nan 0.000 0.506 287 G N 2.632 111.387 108.800 -0.075 0.000 2.198 287 G HA2 -0.385 3.577 3.960 0.003 0.000 0.260 287 G HA3 -0.385 3.577 3.960 0.003 0.000 0.260 287 G C -0.113 174.770 174.900 -0.028 0.000 1.025 287 G CA 0.224 45.305 45.100 -0.032 0.000 0.769 287 G HN 0.444 nan 8.290 nan 0.000 0.507 288 F N 2.326 122.035 119.950 -0.402 0.000 2.604 288 F HA 0.385 4.913 4.527 0.002 0.000 0.390 288 F C 0.687 176.405 175.800 -0.138 0.000 1.053 288 F CA 0.355 58.163 58.000 -0.320 0.000 1.256 288 F CB 0.480 38.987 39.000 -0.821 0.000 0.996 288 F HN 0.823 nan 8.300 nan 0.000 0.564 289 S N 6.442 121.679 115.700 -0.771 0.000 2.596 289 S HA 0.728 5.200 4.470 0.003 0.000 0.270 289 S C -1.433 172.808 174.600 -0.597 0.000 1.155 289 S CA -1.211 56.556 58.200 -0.722 0.000 0.827 289 S CB 1.657 64.684 63.200 -0.289 0.000 1.130 289 S HN 0.565 nan 8.310 nan 0.000 0.467 290 I N 1.524 121.862 120.570 -0.387 0.000 2.404 290 I HA 0.425 4.596 4.170 0.003 0.000 0.293 290 I C 0.763 176.862 176.117 -0.030 0.000 0.992 290 I CA -0.378 60.831 61.300 -0.152 0.000 1.149 290 I CB 1.361 39.304 38.000 -0.095 0.000 1.315 290 I HN 0.961 nan 8.210 nan 0.000 0.446 291 E N 4.146 124.385 120.200 0.064 0.000 2.431 291 E HA 0.056 4.407 4.350 0.003 0.000 0.200 291 E C -0.791 175.748 176.600 -0.101 0.000 0.995 291 E CA 0.483 56.870 56.400 -0.021 0.000 0.915 291 E CB 0.495 30.163 29.700 -0.053 0.000 0.930 291 E HN 0.432 nan 8.360 nan 0.000 0.496 292 Y N 2.256 122.641 120.300 0.142 0.000 2.388 292 Y HA 0.123 4.675 4.550 0.002 0.000 0.328 292 Y C 0.150 176.215 175.900 0.275 0.000 0.963 292 Y CA -1.642 56.585 58.100 0.211 0.000 1.240 292 Y CB 0.588 39.250 38.460 0.337 0.000 1.118 292 Y HN -0.007 nan 8.280 nan 0.000 0.484 293 D N 0.956 121.540 120.400 0.305 0.000 2.414 293 D HA -0.026 4.615 4.640 0.003 0.000 0.259 293 D C 1.176 177.625 176.300 0.248 0.000 1.269 293 D CA -0.435 53.763 54.000 0.330 0.000 1.028 293 D CB 0.669 41.571 40.800 0.171 0.000 1.093 293 D HN 0.365 nan 8.370 nan 0.000 0.545 294 L N -0.049 121.164 121.223 -0.015 0.000 2.046 294 L HA -0.111 4.231 4.340 0.003 0.000 0.208 294 L C 1.506 178.263 176.870 -0.188 0.000 1.077 294 L CA 1.856 56.456 54.840 -0.400 0.000 0.747 294 L CB -1.085 40.688 42.059 -0.477 0.000 0.896 294 L HN 0.355 nan 8.230 nan 0.000 0.432 295 D N -0.760 119.589 120.400 -0.085 0.000 2.097 295 D HA -0.181 4.461 4.640 0.003 0.000 0.195 295 D C 2.312 178.593 176.300 -0.032 0.000 0.989 295 D CA 0.856 54.822 54.000 -0.058 0.000 0.827 295 D CB -0.073 40.708 40.800 -0.032 0.000 0.966 295 D HN 0.240 nan 8.370 nan 0.000 0.456 296 R N 0.255 120.766 120.500 0.019 0.000 2.096 296 R HA -0.121 4.220 4.340 0.003 0.000 0.235 296 R C 2.332 178.657 176.300 0.042 0.000 1.127 296 R CA 1.641 57.783 56.100 0.071 0.000 0.968 296 R CB -0.645 29.736 30.300 0.135 0.000 0.861 296 R HN 0.296 nan 8.270 nan 0.000 0.440 297 T N -0.399 114.123 114.554 -0.054 0.000 2.777 297 T HA -0.082 4.269 4.350 0.003 0.000 0.266 297 T C 2.084 176.531 174.700 -0.423 0.000 1.040 297 T CA 1.177 63.002 62.100 -0.459 0.000 1.141 297 T CB -0.203 68.368 68.868 -0.495 0.000 0.868 297 T HN 0.179 nan 8.240 nan 0.000 0.444 298 I N 1.648 122.105 120.570 -0.188 0.000 2.127 298 I HA -0.174 3.998 4.170 0.003 0.000 0.241 298 I C 2.612 178.698 176.117 -0.052 0.000 1.075 298 I CA 1.920 63.205 61.300 -0.025 0.000 1.334 298 I CB -0.465 37.541 38.000 0.009 0.000 1.040 298 I HN 0.279 nan 8.210 nan 0.000 0.405 299 D N 0.440 120.805 120.400 -0.058 0.000 2.117 299 D HA -0.214 4.427 4.640 0.003 0.000 0.197 299 D C 1.752 178.012 176.300 -0.066 0.000 0.987 299 D CA 1.556 55.526 54.000 -0.049 0.000 0.829 299 D CB -0.430 40.351 40.800 -0.031 0.000 0.961 299 D HN 0.358 nan 8.370 nan 0.000 0.460 300 D N -0.484 119.887 120.400 -0.047 0.000 2.117 300 D HA -0.124 4.518 4.640 0.003 0.000 0.197 300 D C 2.121 178.418 176.300 -0.005 0.000 0.987 300 D CA 0.889 54.924 54.000 0.059 0.000 0.829 300 D CB 0.150 41.073 40.800 0.204 0.000 0.961 300 D HN -0.042 nan 8.370 nan 0.000 0.460 301 M N -0.177 119.264 119.600 -0.265 0.000 2.099 301 M HA -0.077 4.404 4.480 0.003 0.000 0.262 301 M C 2.360 178.467 176.300 -0.322 0.000 1.067 301 M CA 0.963 56.003 55.300 -0.433 0.000 1.124 301 M CB -0.703 31.223 32.600 -1.123 0.000 1.353 301 M HN 0.199 nan 8.290 nan 0.000 0.410 302 I N 0.216 120.666 120.570 -0.199 0.000 2.163 302 I HA -0.339 3.833 4.170 0.003 0.000 0.243 302 I C 2.259 178.284 176.117 -0.153 0.000 1.085 302 I CA 1.393 62.639 61.300 -0.090 0.000 1.347 302 I CB -0.537 37.449 38.000 -0.023 0.000 1.044 302 I HN 0.277 nan 8.210 nan 0.000 0.408 303 D N 0.529 120.824 120.400 -0.176 0.000 2.108 303 D HA -0.239 4.403 4.640 0.003 0.000 0.190 303 D C 2.196 178.283 176.300 -0.355 0.000 0.995 303 D CA 1.722 55.570 54.000 -0.254 0.000 0.834 303 D CB -0.270 40.361 40.800 -0.281 0.000 0.967 303 D HN 0.381 nan 8.370 nan 0.000 0.446 304 H N -0.408 118.436 119.070 -0.378 0.000 2.456 304 H HA -0.047 4.511 4.556 0.003 0.000 0.296 304 H C 2.138 177.223 175.328 -0.405 0.000 1.079 304 H CA 0.703 56.428 56.048 -0.538 0.000 1.322 304 H CB 0.354 29.342 29.762 -1.290 0.000 1.388 304 H HN 0.285 nan 8.280 nan 0.000 0.538 305 I N 0.854 121.277 120.570 -0.245 0.000 2.852 305 I HA -0.137 4.034 4.170 0.003 0.000 0.264 305 I C 2.445 178.427 176.117 -0.226 0.000 1.179 305 I CA 0.631 61.776 61.300 -0.259 0.000 1.480 305 I CB -0.291 37.520 38.000 -0.315 0.000 1.111 305 I HN 0.197 nan 8.210 nan 0.000 0.441 306 S N 1.572 117.161 115.700 -0.185 0.000 2.357 306 S HA -0.208 4.263 4.470 0.003 0.000 0.221 306 S C 1.824 176.344 174.600 -0.134 0.000 1.031 306 S CA 1.147 59.257 58.200 -0.149 0.000 0.982 306 S CB -0.579 62.545 63.200 -0.127 0.000 0.853 306 S HN 0.583 nan 8.310 nan 0.000 0.458 307 E N 3.091 123.202 120.200 -0.149 0.000 2.110 307 E HA -0.213 4.138 4.350 0.003 0.000 0.193 307 E C 1.703 178.245 176.600 -0.097 0.000 0.988 307 E CA 1.451 57.774 56.400 -0.127 0.000 0.804 307 E CB -0.488 29.118 29.700 -0.157 0.000 0.745 307 E HN 0.752 nan 8.360 nan 0.000 0.458 308 K N 0.541 120.882 120.400 -0.098 0.000 2.589 308 K HA 0.173 4.495 4.320 0.003 0.000 0.204 308 K C -0.288 176.267 176.600 -0.075 0.000 1.029 308 K CA -0.061 56.189 56.287 -0.062 0.000 1.177 308 K CB -0.055 32.428 32.500 -0.028 0.000 0.902 308 K HN 0.186 nan 8.250 nan 0.000 0.501 309 L N 0.000 121.170 121.223 -0.088 0.000 2.949 309 L HA 0.000 4.342 4.340 0.003 0.000 0.249 309 L CA 0.000 54.793 54.840 -0.078 0.000 0.813 309 L CB 0.000 41.994 42.059 -0.109 0.000 0.961 309 L HN 0.000 nan 8.230 nan 0.000 0.502