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 3a1n_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 TRPRTMYGVT 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 55.331 55.300 0.052 0.000 0.988 1 M CB 0.000 32.641 32.600 0.068 0.000 1.302 2 I N 3.749 124.354 120.570 0.059 0.000 2.354 2 I HA 0.457 4.612 4.170 -0.025 0.000 0.292 2 I C -1.137 175.011 176.117 0.051 0.000 0.989 2 I CA -0.905 60.446 61.300 0.084 0.000 1.188 2 I CB 1.605 39.679 38.000 0.123 0.000 1.342 2 I HN 0.507 nan 8.210 nan 0.000 0.457 3 L N 8.294 129.552 121.223 0.058 0.000 2.307 3 L HA 0.619 4.944 4.340 -0.025 0.000 0.284 3 L C -0.921 175.990 176.870 0.070 0.000 1.023 3 L CA -0.373 54.476 54.840 0.015 0.000 0.810 3 L CB 1.723 43.776 42.059 -0.009 0.000 1.231 3 L HN 0.410 nan 8.230 nan 0.000 0.423 4 V N 5.374 125.306 119.914 0.030 0.000 2.378 4 V HA 0.629 4.734 4.120 -0.025 0.000 0.288 4 V C -0.016 176.101 176.094 0.038 0.000 1.016 4 V CA 0.173 62.513 62.300 0.066 0.000 0.840 4 V CB 1.827 33.651 31.823 0.003 0.000 0.994 4 V HN 1.027 nan 8.190 nan 0.000 0.431 5 T N 2.774 117.378 114.554 0.084 0.000 2.918 5 T HA 0.598 4.932 4.350 -0.025 0.000 0.283 5 T C 1.003 175.727 174.700 0.040 0.000 1.001 5 T CA 0.224 62.368 62.100 0.073 0.000 1.041 5 T CB 1.318 70.299 68.868 0.189 0.000 1.028 5 T HN 2.277 nan 8.240 nan 0.000 0.511 6 G N 1.384 110.204 108.800 0.032 0.000 2.305 6 G HA2 -0.318 3.627 3.960 -0.025 0.000 0.287 6 G HA3 -0.318 3.627 3.960 -0.025 0.000 0.287 6 G C 0.887 175.804 174.900 0.028 0.000 1.036 6 G CA 0.722 45.835 45.100 0.022 0.000 0.887 6 G HN 1.623 nan 8.290 nan 0.000 0.505 7 S N -1.380 114.353 115.700 0.055 0.000 2.469 7 S HA 0.039 4.494 4.470 -0.025 0.000 0.238 7 S C 1.986 176.609 174.600 0.038 0.000 0.998 7 S CA 1.514 59.742 58.200 0.047 0.000 0.957 7 S CB 0.052 63.302 63.200 0.083 0.000 0.764 7 S HN 0.558 nan 8.310 nan 0.000 0.514 8 S N 1.250 116.983 115.700 0.055 0.000 2.593 8 S HA 0.364 4.819 4.470 -0.025 0.000 0.217 8 S C 1.189 175.781 174.600 -0.013 0.000 0.966 8 S CA 0.031 58.239 58.200 0.013 0.000 0.914 8 S CB -0.118 63.094 63.200 0.019 0.000 0.776 8 S HN 0.755 nan 8.310 nan 0.000 0.523 9 G N 0.720 109.511 108.800 -0.015 0.000 2.553 9 G HA2 0.152 4.097 3.960 -0.025 0.000 0.278 9 G HA3 0.152 4.097 3.960 -0.025 0.000 0.278 9 G C 0.526 175.393 174.900 -0.055 0.000 1.349 9 G CA -0.371 44.711 45.100 -0.029 0.000 1.037 9 G HN 0.270 nan 8.290 nan 0.000 0.508 10 Q N -1.297 118.466 119.800 -0.062 0.000 2.061 10 Q HA -0.132 4.193 4.340 -0.025 0.000 0.204 10 Q C 2.487 178.405 176.000 -0.136 0.000 0.984 10 Q CA 1.504 57.251 55.803 -0.093 0.000 0.846 10 Q CB -0.176 28.511 28.738 -0.085 0.000 0.902 10 Q HN 0.627 nan 8.270 nan 0.000 0.421 11 I N -0.301 120.192 120.570 -0.128 0.000 2.193 11 I HA -0.129 4.026 4.170 -0.025 0.000 0.240 11 I C 2.407 178.443 176.117 -0.136 0.000 1.084 11 I CA 0.951 62.158 61.300 -0.155 0.000 1.365 11 I CB -0.686 37.249 38.000 -0.108 0.000 1.064 11 I HN 0.328 nan 8.210 nan 0.000 0.410 12 G N 0.338 109.085 108.800 -0.088 0.000 2.475 12 G HA2 -0.259 3.686 3.960 -0.025 0.000 0.220 12 G HA3 -0.259 3.686 3.960 -0.025 0.000 0.220 12 G C 1.640 176.488 174.900 -0.088 0.000 1.125 12 G CA 1.574 46.628 45.100 -0.077 0.000 0.755 12 G HN 0.291 nan 8.290 nan 0.000 0.565 13 T N 0.582 115.079 114.554 -0.096 0.000 2.759 13 T HA -0.088 4.247 4.350 -0.025 0.000 0.269 13 T C 2.158 176.783 174.700 -0.126 0.000 1.042 13 T CA 1.709 63.747 62.100 -0.103 0.000 1.140 13 T CB -0.112 68.689 68.868 -0.112 0.000 0.864 13 T HN 0.538 nan 8.240 nan 0.000 0.455 14 E N -0.198 119.902 120.200 -0.166 0.000 2.340 14 E HA 0.166 4.501 4.350 -0.025 0.000 0.198 14 E C 1.978 178.492 176.600 -0.144 0.000 0.961 14 E CA -0.068 56.225 56.400 -0.178 0.000 0.905 14 E CB -0.044 29.494 29.700 -0.269 0.000 0.884 14 E HN 0.198 nan 8.360 nan 0.000 0.491 15 L N 1.233 122.349 121.223 -0.178 0.000 2.046 15 L HA -0.159 4.166 4.340 -0.025 0.000 0.208 15 L C 2.124 178.910 176.870 -0.140 0.000 1.077 15 L CA 1.322 56.042 54.840 -0.199 0.000 0.747 15 L CB -0.293 41.612 42.059 -0.255 0.000 0.896 15 L HN -0.076 nan 8.230 nan 0.000 0.432 16 V N 1.312 121.152 119.914 -0.122 0.000 2.219 16 V HA -0.237 3.868 4.120 -0.025 0.000 0.248 16 V C -0.177 175.875 176.094 -0.070 0.000 1.053 16 V CA 2.618 64.860 62.300 -0.095 0.000 1.009 16 V CB -2.114 29.674 31.823 -0.058 0.000 0.636 16 V HN 0.433 nan 8.190 nan 0.000 0.445 17 P HA -0.205 nan 4.420 nan 0.000 0.220 17 P C 1.518 178.781 177.300 -0.062 0.000 1.148 17 P CA 1.647 64.714 63.100 -0.054 0.000 0.803 17 P CB -0.133 31.537 31.700 -0.050 0.000 0.782 18 Y N 0.915 121.111 120.300 -0.172 0.000 2.145 18 Y HA -0.195 4.339 4.550 -0.026 0.000 0.286 18 Y C 2.253 178.007 175.900 -0.243 0.000 1.145 18 Y CA 1.447 59.431 58.100 -0.194 0.000 1.148 18 Y CB -0.915 37.421 38.460 -0.207 0.000 0.981 18 Y HN -0.246 nan 8.280 nan 0.000 0.507 19 L N 0.013 121.180 121.223 -0.094 0.000 2.056 19 L HA -0.138 4.187 4.340 -0.025 0.000 0.207 19 L C 2.690 179.456 176.870 -0.175 0.000 1.078 19 L CA 1.909 56.632 54.840 -0.195 0.000 0.749 19 L CB -1.723 40.245 42.059 -0.152 0.000 0.901 19 L HN 0.333 nan 8.230 nan 0.000 0.433 20 A N -0.511 122.244 122.820 -0.109 0.000 1.902 20 A HA -0.261 4.043 4.320 -0.025 0.000 0.217 20 A C 2.303 179.822 177.584 -0.109 0.000 1.181 20 A CA 1.798 53.795 52.037 -0.068 0.000 0.623 20 A CB -0.582 18.386 19.000 -0.053 0.000 0.818 20 A HN 0.452 nan 8.150 nan 0.000 0.443 21 E N 0.174 120.269 120.200 -0.176 0.000 2.077 21 E HA -0.214 4.120 4.350 -0.025 0.000 0.193 21 E C 1.982 178.434 176.600 -0.246 0.000 0.989 21 E CA 2.007 58.287 56.400 -0.200 0.000 0.800 21 E CB -0.191 29.357 29.700 -0.253 0.000 0.746 21 E HN 0.617 nan 8.360 nan 0.000 0.452 22 K N -1.422 118.740 120.400 -0.398 0.000 2.211 22 K HA -0.034 4.271 4.320 -0.025 0.000 0.201 22 K C 1.157 177.555 176.600 -0.337 0.000 1.052 22 K CA 0.937 56.928 56.287 -0.494 0.000 0.973 22 K CB 0.027 32.010 32.500 -0.862 0.000 0.766 22 K HN 0.310 nan 8.250 nan 0.000 0.466 23 Y N -0.526 119.755 120.300 -0.032 0.000 2.445 23 Y HA 0.276 4.812 4.550 -0.024 0.000 0.247 23 Y C 0.369 176.270 175.900 0.001 0.000 1.129 23 Y CA -0.357 57.747 58.100 0.007 0.000 1.251 23 Y CB 1.803 40.285 38.460 0.037 0.000 1.176 23 Y HN 0.158 nan 8.280 nan 0.000 0.522 24 G N 1.020 109.880 108.800 0.099 0.000 3.014 24 G HA2 -0.148 3.797 3.960 -0.025 0.000 0.683 24 G HA3 -0.148 3.797 3.960 -0.025 0.000 0.683 24 G C -0.103 174.822 174.900 0.041 0.000 1.271 24 G CA -0.788 44.349 45.100 0.061 0.000 0.843 24 G HN 0.144 nan 8.290 nan 0.000 0.612 25 K N 0.279 120.688 120.400 0.016 0.000 2.044 25 K HA -0.135 4.170 4.320 -0.025 0.000 0.210 25 K C 1.790 178.399 176.600 0.015 0.000 1.049 25 K CA 1.677 57.968 56.287 0.007 0.000 0.927 25 K CB -0.054 32.446 32.500 0.000 0.000 0.713 25 K HN 0.204 nan 8.250 nan 0.000 0.443 26 K N 0.817 121.232 120.400 0.024 0.000 2.500 26 K HA 0.116 4.421 4.320 -0.025 0.000 0.206 26 K C 0.363 176.985 176.600 0.036 0.000 1.034 26 K CA 0.150 56.453 56.287 0.027 0.000 1.179 26 K CB 0.161 32.680 32.500 0.031 0.000 0.884 26 K HN 0.107 nan 8.250 nan 0.000 0.493 27 N N -0.331 118.397 118.700 0.046 0.000 2.236 27 N HA 0.057 4.782 4.740 -0.025 0.000 0.196 27 N C -0.693 174.849 175.510 0.053 0.000 1.114 27 N CA 0.164 53.250 53.050 0.059 0.000 0.859 27 N CB 1.044 39.584 38.487 0.088 0.000 0.982 27 N HN -0.142 nan 8.380 nan 0.000 0.493 28 V N 1.449 121.380 119.914 0.028 0.000 2.735 28 V HA 0.523 4.628 4.120 -0.025 0.000 0.310 28 V C -0.371 175.696 176.094 -0.045 0.000 1.061 28 V CA -0.944 61.358 62.300 0.002 0.000 0.913 28 V CB 3.024 34.845 31.823 -0.003 0.000 1.005 28 V HN -0.054 nan 8.190 nan 0.000 0.428 29 I N 2.812 123.335 120.570 -0.079 0.000 2.512 29 I HA 0.806 4.961 4.170 -0.025 0.000 0.287 29 I C -0.025 176.013 176.117 -0.132 0.000 1.069 29 I CA -0.477 60.727 61.300 -0.160 0.000 1.056 29 I CB 1.498 39.307 38.000 -0.319 0.000 1.229 29 I HN 0.773 nan 8.210 nan 0.000 0.429 30 A N 5.221 127.987 122.820 -0.090 0.000 2.316 30 A HA 0.819 5.124 4.320 -0.025 0.000 0.284 30 A C -0.352 177.110 177.584 -0.204 0.000 1.115 30 A CA -0.024 52.000 52.037 -0.021 0.000 0.812 30 A CB 0.794 19.891 19.000 0.163 0.000 1.064 30 A HN 0.856 nan 8.150 nan 0.000 0.489 31 S N 0.965 116.566 115.700 -0.164 0.000 2.537 31 S HA 0.774 5.229 4.470 -0.025 0.000 0.270 31 S C -1.360 173.200 174.600 -0.067 0.000 1.142 31 S CA -0.638 57.341 58.200 -0.367 0.000 0.870 31 S CB 2.154 65.185 63.200 -0.282 0.000 1.112 31 S HN 0.879 nan 8.310 nan 0.000 0.466 32 D N 0.043 120.426 120.400 -0.029 0.000 2.769 32 D HA 0.252 4.877 4.640 -0.025 0.000 0.309 32 D C 0.202 176.592 176.300 0.151 0.000 1.315 32 D CA -0.333 53.747 54.000 0.134 0.000 0.780 32 D CB 1.215 42.168 40.800 0.255 0.000 1.312 32 D HN 0.722 nan 8.370 nan 0.000 0.437 33 I N -1.197 119.451 120.570 0.130 0.000 3.860 33 I HA 0.325 4.479 4.170 -0.025 0.000 0.319 33 I C -0.063 176.133 176.117 0.132 0.000 1.279 33 I CA 0.021 61.389 61.300 0.112 0.000 1.220 33 I CB 0.545 38.589 38.000 0.072 0.000 1.027 33 I HN -0.082 nan 8.210 nan 0.000 0.428 34 V N 2.148 122.152 119.914 0.149 0.000 2.525 34 V HA 0.305 4.410 4.120 -0.025 0.000 0.299 34 V C -0.436 175.688 176.094 0.051 0.000 1.034 34 V CA -0.451 61.899 62.300 0.084 0.000 0.863 34 V CB 1.804 33.650 31.823 0.037 0.000 0.999 34 V HN 0.349 nan 8.190 nan 0.000 0.423 35 Q N 5.219 124.954 119.800 -0.109 0.000 2.230 35 Q HA 0.701 5.026 4.340 -0.025 0.000 0.248 35 Q C -0.654 175.104 176.000 -0.404 0.000 0.915 35 Q CA -0.537 54.926 55.803 -0.566 0.000 0.900 35 Q CB 1.402 29.670 28.738 -0.782 0.000 1.229 35 Q HN 0.722 nan 8.270 nan 0.000 0.439 36 R N 1.484 121.699 120.500 -0.476 0.000 2.817 36 R HA 0.233 4.558 4.340 -0.025 0.000 0.268 36 R C -1.313 174.829 176.300 -0.263 0.000 1.027 36 R CA -0.959 54.982 56.100 -0.265 0.000 0.928 36 R CB 1.000 31.206 30.300 -0.158 0.000 1.228 36 R HN 0.777 nan 8.270 nan 0.000 0.469 37 D N 1.406 121.709 120.400 -0.161 0.000 2.487 37 D HA -0.036 4.589 4.640 -0.025 0.000 0.243 37 D C 0.132 176.372 176.300 -0.101 0.000 1.154 37 D CA 0.726 54.653 54.000 -0.121 0.000 0.876 37 D CB 0.965 41.718 40.800 -0.079 0.000 1.161 37 D HN 0.613 nan 8.370 nan 0.000 0.478 38 T N 0.433 114.939 114.554 -0.081 0.000 3.215 38 T HA 0.362 4.697 4.350 -0.025 0.000 0.271 38 T C 1.301 175.984 174.700 -0.028 0.000 1.012 38 T CA 0.026 62.102 62.100 -0.039 0.000 0.899 38 T CB 0.234 69.109 68.868 0.012 0.000 1.089 38 T HN 0.577 nan 8.240 nan 0.000 0.552 39 G N 0.743 109.522 108.800 -0.035 0.000 2.283 39 G HA2 0.060 4.005 3.960 -0.025 0.000 0.280 39 G HA3 0.060 4.005 3.960 -0.025 0.000 0.280 39 G C 1.128 176.018 174.900 -0.018 0.000 1.029 39 G CA 0.543 45.627 45.100 -0.027 0.000 0.840 39 G HN 1.760 nan 8.290 nan 0.000 0.505 40 G N -1.642 107.151 108.800 -0.012 0.000 2.308 40 G HA2 -0.167 3.778 3.960 -0.025 0.000 0.221 40 G HA3 -0.167 3.778 3.960 -0.025 0.000 0.221 40 G C 0.478 175.382 174.900 0.007 0.000 1.032 40 G CA 0.212 45.311 45.100 -0.002 0.000 0.623 40 G HN 1.304 nan 8.290 nan 0.000 0.506 41 I N 2.132 122.705 120.570 0.004 0.000 2.845 41 I HA 0.283 4.437 4.170 -0.025 0.000 0.296 41 I C 0.996 177.130 176.117 0.028 0.000 1.216 41 I CA -0.096 61.208 61.300 0.007 0.000 1.438 41 I CB 0.675 38.674 38.000 -0.002 0.000 1.342 41 I HN 0.284 nan 8.210 nan 0.000 0.577 42 K N 6.425 126.829 120.400 0.006 0.000 2.511 42 K HA 0.046 4.351 4.320 -0.025 0.000 0.280 42 K C -1.029 175.579 176.600 0.014 0.000 1.008 42 K CA 0.682 56.966 56.287 -0.006 0.000 1.050 42 K CB -0.058 32.394 32.500 -0.080 0.000 0.889 42 K HN 0.394 nan 8.250 nan 0.000 0.484 43 F N 6.199 126.091 119.950 -0.096 0.000 2.551 43 F HA 0.585 5.099 4.527 -0.022 0.000 0.316 43 F C -0.816 174.932 175.800 -0.086 0.000 1.089 43 F CA -1.100 56.845 58.000 -0.091 0.000 0.915 43 F CB 1.070 40.036 39.000 -0.057 0.000 1.186 43 F HN 0.495 nan 8.300 nan 0.000 0.456 44 I N 1.567 121.436 120.570 -1.169 0.000 2.769 44 I HA 0.517 4.672 4.170 -0.025 0.000 0.298 44 I C -1.103 174.397 176.117 -1.029 0.000 1.128 44 I CA -0.757 60.084 61.300 -0.766 0.000 1.031 44 I CB 2.194 39.953 38.000 -0.403 0.000 1.235 44 I HN 0.433 nan 8.210 nan 0.000 0.423 45 T N 6.137 120.442 114.554 -0.416 0.000 2.794 45 T HA 0.555 4.889 4.350 -0.025 0.000 0.296 45 T C -0.586 174.034 174.700 -0.134 0.000 0.949 45 T CA -0.013 61.982 62.100 -0.175 0.000 1.101 45 T CB 0.700 69.600 68.868 0.053 0.000 0.905 45 T HN 0.464 nan 8.240 nan 0.000 0.516 46 L N 4.011 125.169 121.223 -0.107 0.000 2.482 46 L HA 0.485 4.809 4.340 -0.025 0.000 0.269 46 L C -1.322 175.543 176.870 -0.009 0.000 0.967 46 L CA -0.702 54.102 54.840 -0.060 0.000 0.851 46 L CB 1.976 43.981 42.059 -0.089 0.000 1.242 46 L HN 0.406 nan 8.230 nan 0.000 0.404 47 D N 3.639 124.044 120.400 0.008 0.000 2.347 47 D HA 0.189 4.814 4.640 -0.025 0.000 0.235 47 D C 0.949 177.267 176.300 0.030 0.000 1.149 47 D CA -0.075 53.941 54.000 0.028 0.000 0.850 47 D CB 1.699 42.517 40.800 0.031 0.000 1.061 47 D HN 0.422 nan 8.370 nan 0.000 0.487 48 V N 3.258 123.202 119.914 0.050 0.000 2.913 48 V HA -0.184 3.921 4.120 -0.025 0.000 0.260 48 V C 2.179 178.302 176.094 0.049 0.000 1.098 48 V CA 1.988 64.325 62.300 0.062 0.000 1.121 48 V CB -0.536 31.379 31.823 0.154 0.000 0.714 48 V HN 0.681 nan 8.190 nan 0.000 0.487 49 S N -0.665 115.066 115.700 0.052 0.000 2.603 49 S HA 0.026 4.481 4.470 -0.025 0.000 0.220 49 S C 0.892 175.519 174.600 0.044 0.000 0.967 49 S CA 0.055 58.287 58.200 0.052 0.000 0.920 49 S CB -0.354 62.880 63.200 0.058 0.000 0.773 49 S HN 0.582 nan 8.310 nan 0.000 0.529 50 N N 1.480 120.199 118.700 0.032 0.000 2.558 50 N HA 0.257 4.982 4.740 -0.025 0.000 0.242 50 N C 0.759 176.277 175.510 0.012 0.000 0.979 50 N CA -0.272 52.793 53.050 0.026 0.000 0.931 50 N CB 1.344 39.844 38.487 0.022 0.000 1.122 50 N HN 0.154 nan 8.380 nan 0.000 0.508 51 R N 3.208 123.717 120.500 0.016 0.000 2.117 51 R HA -0.105 4.220 4.340 -0.025 0.000 0.243 51 R C 0.823 177.121 176.300 -0.004 0.000 1.143 51 R CA 1.744 57.844 56.100 -0.000 0.000 0.968 51 R CB -0.197 30.112 30.300 0.014 0.000 0.863 51 R HN 0.557 nan 8.270 nan 0.000 0.444 52 D N 0.350 120.755 120.400 0.008 0.000 2.123 52 D HA -0.164 4.461 4.640 -0.025 0.000 0.196 52 D C 1.606 177.905 176.300 -0.002 0.000 0.992 52 D CA 1.543 55.547 54.000 0.007 0.000 0.833 52 D CB -0.060 40.747 40.800 0.012 0.000 0.954 52 D HN 0.519 nan 8.370 nan 0.000 0.455 53 E N 0.288 120.487 120.200 -0.003 0.000 2.106 53 E HA -0.100 4.234 4.350 -0.025 0.000 0.192 53 E C 2.410 178.997 176.600 -0.023 0.000 0.984 53 E CA 0.374 56.770 56.400 -0.007 0.000 0.806 53 E CB 0.058 29.756 29.700 -0.003 0.000 0.750 53 E HN 0.350 nan 8.360 nan 0.000 0.458 54 I N 1.711 122.259 120.570 -0.037 0.000 2.202 54 I HA -0.251 3.903 4.170 -0.025 0.000 0.242 54 I C 1.941 177.993 176.117 -0.108 0.000 1.091 54 I CA 0.999 62.257 61.300 -0.070 0.000 1.368 54 I CB -0.318 37.629 38.000 -0.089 0.000 1.058 54 I HN 0.018 nan 8.210 nan 0.000 0.410 55 D N 1.078 121.422 120.400 -0.093 0.000 2.092 55 D HA -0.179 4.446 4.640 -0.025 0.000 0.193 55 D C 2.313 178.558 176.300 -0.092 0.000 0.994 55 D CA 1.405 55.334 54.000 -0.119 0.000 0.828 55 D CB -0.317 40.502 40.800 0.031 0.000 0.963 55 D HN 0.308 nan 8.370 nan 0.000 0.450 56 R N 0.752 121.229 120.500 -0.038 0.000 2.127 56 R HA -0.044 4.280 4.340 -0.025 0.000 0.238 56 R C 2.299 178.575 176.300 -0.041 0.000 1.134 56 R CA 1.247 57.328 56.100 -0.032 0.000 0.975 56 R CB -0.216 30.074 30.300 -0.018 0.000 0.865 56 R HN 0.115 nan 8.270 nan 0.000 0.447 57 A N 0.482 123.296 122.820 -0.009 0.000 1.897 57 A HA -0.059 4.246 4.320 -0.025 0.000 0.215 57 A C 2.302 179.935 177.584 0.081 0.000 1.181 57 A CA 1.032 53.127 52.037 0.097 0.000 0.620 57 A CB -0.346 18.701 19.000 0.078 0.000 0.821 57 A HN 0.105 nan 8.150 nan 0.000 0.443 58 V N 0.664 120.539 119.914 -0.064 0.000 2.407 58 V HA -0.217 3.887 4.120 -0.025 0.000 0.248 58 V C 2.506 178.547 176.094 -0.089 0.000 1.055 58 V CA 2.043 64.266 62.300 -0.129 0.000 1.049 58 V CB -0.746 30.840 31.823 -0.396 0.000 0.662 58 V HN 0.530 nan 8.190 nan 0.000 0.455 59 E N 0.656 120.802 120.200 -0.089 0.000 2.001 59 E HA -0.209 4.126 4.350 -0.025 0.000 0.195 59 E C 2.221 178.755 176.600 -0.111 0.000 1.002 59 E CA 1.214 57.588 56.400 -0.044 0.000 0.819 59 E CB -0.408 29.276 29.700 -0.027 0.000 0.769 59 E HN 0.543 nan 8.360 nan 0.000 0.454 60 K N -0.015 120.247 120.400 -0.230 0.000 2.152 60 K HA -0.153 4.152 4.320 -0.025 0.000 0.206 60 K C 1.691 177.933 176.600 -0.597 0.000 1.048 60 K CA 1.282 57.288 56.287 -0.469 0.000 0.933 60 K CB -0.166 31.896 32.500 -0.731 0.000 0.721 60 K HN 0.197 nan 8.250 nan 0.000 0.447 61 Y N -0.191 120.092 120.300 -0.029 0.000 2.507 61 Y HA 0.158 4.695 4.550 -0.022 0.000 0.254 61 Y C 0.560 176.449 175.900 -0.017 0.000 1.171 61 Y CA -0.473 57.613 58.100 -0.023 0.000 1.238 61 Y CB 0.538 38.979 38.460 -0.032 0.000 1.148 61 Y HN -0.118 nan 8.280 nan 0.000 0.525 62 S N 1.343 117.070 115.700 0.044 0.000 3.447 62 S HA -0.168 4.287 4.470 -0.025 0.000 0.371 62 S C -0.009 174.624 174.600 0.055 0.000 0.951 62 S CA -0.389 57.834 58.200 0.038 0.000 1.269 62 S CB -1.462 61.756 63.200 0.030 0.000 0.919 62 S HN 0.252 nan 8.310 nan 0.000 0.516 63 I N 2.759 123.359 120.570 0.051 0.000 2.668 63 I HA 0.069 4.224 4.170 -0.025 0.000 0.285 63 I C 1.347 177.480 176.117 0.025 0.000 1.168 63 I CA 0.520 61.843 61.300 0.039 0.000 1.424 63 I CB 0.488 38.495 38.000 0.010 0.000 1.377 63 I HN 0.402 nan 8.210 nan 0.000 0.560 64 D N 4.076 124.496 120.400 0.033 0.000 2.379 64 D HA 0.290 4.915 4.640 -0.025 0.000 0.218 64 D C 0.534 176.854 176.300 0.034 0.000 1.006 64 D CA 0.576 54.594 54.000 0.030 0.000 0.893 64 D CB 0.562 41.380 40.800 0.030 0.000 1.019 64 D HN 0.671 nan 8.370 nan 0.000 0.503 65 A N -0.026 122.823 122.820 0.048 0.000 2.556 65 A HA 0.762 5.067 4.320 -0.025 0.000 0.294 65 A C -1.550 176.045 177.584 0.018 0.000 1.091 65 A CA -0.577 51.489 52.037 0.048 0.000 0.704 65 A CB 1.354 20.447 19.000 0.154 0.000 1.300 65 A HN 0.031 nan 8.150 nan 0.000 0.406 66 I N 0.503 121.037 120.570 -0.059 0.000 2.571 66 I HA 0.338 4.493 4.170 -0.025 0.000 0.289 66 I C -1.649 174.394 176.117 -0.122 0.000 1.115 66 I CA -0.085 61.197 61.300 -0.030 0.000 1.045 66 I CB 2.021 39.995 38.000 -0.043 0.000 1.238 66 I HN 0.546 nan 8.210 nan 0.000 0.424 67 F N 4.421 124.351 119.950 -0.034 0.000 2.313 67 F HA 0.251 4.763 4.527 -0.026 0.000 0.369 67 F C 0.488 176.313 175.800 0.042 0.000 1.109 67 F CA -0.543 57.441 58.000 -0.026 0.000 1.132 67 F CB 0.265 39.220 39.000 -0.076 0.000 1.291 67 F HN 0.427 nan 8.300 nan 0.000 0.496 68 H N 4.320 123.416 119.070 0.044 0.000 2.969 68 H HA 0.299 4.841 4.556 -0.023 0.000 0.269 68 H C 0.119 175.476 175.328 0.048 0.000 1.223 68 H CA -0.244 55.818 56.048 0.024 0.000 1.400 68 H CB 0.508 30.254 29.762 -0.027 0.000 1.500 68 H HN 0.500 nan 8.280 nan 0.000 0.486 69 L N 3.636 124.791 121.223 -0.114 0.000 2.590 69 L HA 0.389 4.714 4.340 -0.025 0.000 0.227 69 L C 1.179 177.927 176.870 -0.204 0.000 1.099 69 L CA 0.503 55.271 54.840 -0.121 0.000 0.872 69 L CB -0.668 41.385 42.059 -0.010 0.000 1.088 69 L HN 0.655 nan 8.230 nan 0.000 0.479 70 A N -0.283 122.357 122.820 -0.300 0.000 2.511 70 A HA 0.543 4.848 4.320 -0.025 0.000 0.242 70 A C 0.736 178.204 177.584 -0.194 0.000 1.069 70 A CA 0.867 52.798 52.037 -0.176 0.000 0.763 70 A CB -0.319 18.657 19.000 -0.040 0.000 1.001 70 A HN 0.397 nan 8.150 nan 0.000 0.498 71 G N 0.346 109.117 108.800 -0.048 0.000 2.328 71 G HA2 0.428 4.373 3.960 -0.025 0.000 0.299 71 G HA3 0.428 4.373 3.960 -0.025 0.000 0.299 71 G C -1.334 173.598 174.900 0.053 0.000 1.435 71 G CA -0.873 44.237 45.100 0.017 0.000 0.865 71 G HN 0.602 nan 8.290 nan 0.000 0.601 72 I N 1.209 121.836 120.570 0.096 0.000 2.392 72 I HA 0.460 4.615 4.170 -0.025 0.000 0.295 72 I C 0.888 177.026 176.117 0.036 0.000 0.985 72 I CA -0.580 60.761 61.300 0.068 0.000 1.221 72 I CB 1.089 39.141 38.000 0.087 0.000 1.366 72 I HN 0.422 nan 8.210 nan 0.000 0.467 73 L N 3.785 124.920 121.223 -0.147 0.000 2.490 73 L HA 0.255 4.580 4.340 -0.025 0.000 0.245 73 L C 1.853 178.381 176.870 -0.571 0.000 1.185 73 L CA -0.277 54.214 54.840 -0.582 0.000 0.813 73 L CB 0.400 42.240 42.059 -0.366 0.000 1.233 73 L HN 0.761 nan 8.230 nan 0.000 0.489 74 S N 0.191 115.418 115.700 -0.788 0.000 2.353 74 S HA -0.235 4.219 4.470 -0.025 0.000 0.222 74 S C 1.855 176.492 174.600 0.061 0.000 1.035 74 S CA 1.052 59.179 58.200 -0.121 0.000 1.025 74 S CB -0.636 62.695 63.200 0.218 0.000 0.902 74 S HN 0.710 nan 8.310 nan 0.000 0.440 75 A N 2.636 125.477 122.820 0.036 0.000 1.845 75 A HA -0.092 4.213 4.320 -0.025 0.000 0.215 75 A C 2.230 179.946 177.584 0.220 0.000 1.195 75 A CA 2.188 54.323 52.037 0.162 0.000 0.616 75 A CB -0.951 18.075 19.000 0.043 0.000 0.832 75 A HN 0.556 nan 8.150 nan 0.000 0.443 76 K N 0.091 120.548 120.400 0.095 0.000 2.147 76 K HA -0.056 4.249 4.320 -0.025 0.000 0.205 76 K C 1.807 178.451 176.600 0.073 0.000 1.049 76 K CA 1.764 58.092 56.287 0.069 0.000 0.936 76 K CB -0.965 31.554 32.500 0.031 0.000 0.722 76 K HN 0.336 nan 8.250 nan 0.000 0.446 77 G N 0.281 109.135 108.800 0.089 0.000 2.432 77 G HA2 -0.190 3.755 3.960 -0.025 0.000 0.219 77 G HA3 -0.190 3.755 3.960 -0.025 0.000 0.219 77 G C 1.225 176.198 174.900 0.121 0.000 1.135 77 G CA 0.508 45.683 45.100 0.125 0.000 0.767 77 G HN 0.298 nan 8.290 nan 0.000 0.550 78 E N 0.515 120.799 120.200 0.139 0.000 2.285 78 E HA 0.027 4.361 4.350 -0.025 0.000 0.194 78 E C 2.330 178.919 176.600 -0.018 0.000 0.997 78 E CA 0.500 56.960 56.400 0.101 0.000 0.845 78 E CB -0.027 29.794 29.700 0.200 0.000 0.782 78 E HN 0.425 nan 8.360 nan 0.000 0.491 79 K N 0.152 120.530 120.400 -0.038 0.000 2.243 79 K HA -0.041 4.264 4.320 -0.025 0.000 0.201 79 K C 0.257 176.833 176.600 -0.041 0.000 1.051 79 K CA 0.619 56.844 56.287 -0.103 0.000 0.970 79 K CB 0.403 32.842 32.500 -0.103 0.000 0.755 79 K HN -0.119 nan 8.250 nan 0.000 0.465 80 D N -0.422 119.982 120.400 0.006 0.000 2.668 80 D HA 0.086 4.711 4.640 -0.025 0.000 0.247 80 D C -2.143 174.191 176.300 0.057 0.000 1.268 80 D CA -1.712 52.302 54.000 0.023 0.000 0.842 80 D CB 1.173 41.988 40.800 0.025 0.000 1.399 80 D HN -0.143 nan 8.370 nan 0.000 0.530 81 P HA -0.093 nan 4.420 nan 0.000 0.218 81 P C 1.285 178.654 177.300 0.114 0.000 1.149 81 P CA 0.626 63.783 63.100 0.095 0.000 0.817 81 P CB 0.409 32.155 31.700 0.076 0.000 0.785 82 A N 0.109 122.974 122.820 0.075 0.000 1.940 82 A HA -0.171 4.134 4.320 -0.025 0.000 0.219 82 A C 2.241 179.903 177.584 0.129 0.000 1.176 82 A CA 1.579 53.665 52.037 0.081 0.000 0.631 82 A CB -1.597 17.426 19.000 0.038 0.000 0.814 82 A HN 0.200 nan 8.150 nan 0.000 0.446 83 L N -0.420 120.864 121.223 0.102 0.000 2.044 83 L HA 0.035 4.360 4.340 -0.025 0.000 0.205 83 L C 2.690 179.634 176.870 0.123 0.000 1.075 83 L CA 2.089 56.989 54.840 0.100 0.000 0.747 83 L CB -0.857 41.244 42.059 0.071 0.000 0.903 83 L HN 0.327 nan 8.230 nan 0.000 0.435 84 A N -1.155 121.746 122.820 0.136 0.000 1.883 84 A HA -0.326 3.979 4.320 -0.025 0.000 0.217 84 A C 2.336 180.013 177.584 0.156 0.000 1.186 84 A CA 2.126 54.255 52.037 0.153 0.000 0.624 84 A CB -1.338 17.771 19.000 0.182 0.000 0.822 84 A HN 0.642 nan 8.150 nan 0.000 0.444 85 Y N 0.430 120.772 120.300 0.071 0.000 2.145 85 Y HA -0.219 4.316 4.550 -0.025 0.000 0.286 85 Y C 2.440 178.374 175.900 0.055 0.000 1.145 85 Y CA 2.438 60.572 58.100 0.057 0.000 1.148 85 Y CB -0.264 38.221 38.460 0.041 0.000 0.981 85 Y HN 0.327 nan 8.280 nan 0.000 0.507 86 K N -0.138 120.401 120.400 0.231 0.000 2.009 86 K HA -0.202 4.103 4.320 -0.025 0.000 0.210 86 K C 2.045 178.674 176.600 0.048 0.000 1.049 86 K CA 2.472 58.845 56.287 0.143 0.000 0.929 86 K CB -0.561 32.026 32.500 0.146 0.000 0.714 86 K HN 0.383 nan 8.250 nan 0.000 0.440 87 V N -0.625 119.325 119.914 0.060 0.000 2.379 87 V HA -0.128 3.977 4.120 -0.025 0.000 0.245 87 V C 1.559 177.681 176.094 0.047 0.000 1.044 87 V CA 1.713 64.048 62.300 0.058 0.000 1.036 87 V CB -0.667 31.195 31.823 0.066 0.000 0.664 87 V HN 0.236 nan 8.190 nan 0.000 0.453 88 N N 0.079 118.792 118.700 0.022 0.000 2.092 88 N HA -0.008 4.716 4.740 -0.025 0.000 0.189 88 N C 1.662 177.136 175.510 -0.061 0.000 1.040 88 N CA 2.095 55.150 53.050 0.009 0.000 0.845 88 N CB -0.605 37.894 38.487 0.021 0.000 1.017 88 N HN 0.439 nan 8.380 nan 0.000 0.426 89 M N 1.340 120.800 119.600 -0.234 0.000 2.062 89 M HA 0.016 4.481 4.480 -0.025 0.000 0.259 89 M C 1.383 177.577 176.300 -0.177 0.000 1.076 89 M CA 1.433 56.520 55.300 -0.355 0.000 1.122 89 M CB -0.633 31.366 32.600 -1.001 0.000 1.312 89 M HN 0.054 nan 8.290 nan 0.000 0.412 90 N N 0.083 118.685 118.700 -0.163 0.000 2.120 90 N HA -0.095 4.630 4.740 -0.025 0.000 0.188 90 N C 1.727 177.278 175.510 0.069 0.000 1.024 90 N CA 1.624 54.679 53.050 0.008 0.000 0.852 90 N CB -0.983 37.527 38.487 0.039 0.000 1.003 90 N HN 0.566 nan 8.380 nan 0.000 0.424 91 G N 0.650 109.479 108.800 0.047 0.000 2.459 91 G HA2 -0.289 3.656 3.960 -0.025 0.000 0.217 91 G HA3 -0.289 3.656 3.960 -0.025 0.000 0.217 91 G C 1.663 176.588 174.900 0.042 0.000 1.183 91 G CA 1.977 47.123 45.100 0.078 0.000 0.776 91 G HN 0.510 nan 8.290 nan 0.000 0.552 92 T N -2.576 112.031 114.554 0.089 0.000 2.951 92 T HA -0.110 4.224 4.350 -0.025 0.000 0.268 92 T C 2.102 176.744 174.700 -0.098 0.000 1.073 92 T CA 1.359 63.445 62.100 -0.023 0.000 1.134 92 T CB -0.342 68.582 68.868 0.093 0.000 0.884 92 T HN 0.288 nan 8.240 nan 0.000 0.479 93 Y N 2.582 122.810 120.300 -0.120 0.000 2.163 93 Y HA 0.023 4.559 4.550 -0.024 0.000 0.288 93 Y C 2.140 177.966 175.900 -0.122 0.000 1.136 93 Y CA 1.439 59.473 58.100 -0.110 0.000 1.147 93 Y CB -0.828 37.606 38.460 -0.044 0.000 0.987 93 Y HN 0.315 nan 8.280 nan 0.000 0.509 94 N N 0.273 118.903 118.700 -0.117 0.000 2.094 94 N HA -0.252 4.473 4.740 -0.025 0.000 0.191 94 N C 2.041 177.393 175.510 -0.263 0.000 1.023 94 N CA 1.523 54.465 53.050 -0.179 0.000 0.857 94 N CB -0.340 38.114 38.487 -0.055 0.000 1.013 94 N HN 0.485 nan 8.380 nan 0.000 0.426 95 I N 1.020 121.407 120.570 -0.306 0.000 2.394 95 I HA -0.196 3.959 4.170 -0.025 0.000 0.251 95 I C 1.739 177.643 176.117 -0.354 0.000 1.136 95 I CA 0.951 62.038 61.300 -0.353 0.000 1.425 95 I CB 0.074 37.733 38.000 -0.568 0.000 1.079 95 I HN 0.159 nan 8.210 nan 0.000 0.425 96 L N 0.563 121.518 121.223 -0.447 0.000 2.027 96 L HA -0.165 4.159 4.340 -0.025 0.000 0.206 96 L C 2.672 179.262 176.870 -0.468 0.000 1.074 96 L CA 1.179 55.669 54.840 -0.583 0.000 0.745 96 L CB -0.758 40.712 42.059 -0.982 0.000 0.898 96 L HN 0.244 nan 8.230 nan 0.000 0.433 97 E N 0.227 120.157 120.200 -0.450 0.000 2.072 97 E HA -0.184 4.151 4.350 -0.025 0.000 0.191 97 E C 2.248 178.780 176.600 -0.113 0.000 0.985 97 E CA 1.355 57.616 56.400 -0.231 0.000 0.801 97 E CB -0.092 29.393 29.700 -0.359 0.000 0.750 97 E HN 0.448 nan 8.360 nan 0.000 0.452 98 A N 1.274 124.015 122.820 -0.131 0.000 1.930 98 A HA -0.042 4.263 4.320 -0.025 0.000 0.217 98 A C 2.373 179.965 177.584 0.014 0.000 1.175 98 A CA 1.806 53.820 52.037 -0.038 0.000 0.627 98 A CB -0.393 18.520 19.000 -0.144 0.000 0.815 98 A HN 0.259 nan 8.150 nan 0.000 0.443 99 A N -0.041 122.734 122.820 -0.074 0.000 1.897 99 A HA -0.109 4.195 4.320 -0.025 0.000 0.215 99 A C 2.167 179.767 177.584 0.027 0.000 1.181 99 A CA 1.847 53.861 52.037 -0.039 0.000 0.620 99 A CB -0.387 18.560 19.000 -0.088 0.000 0.821 99 A HN 0.396 nan 8.150 nan 0.000 0.443 100 K N -0.451 119.962 120.400 0.021 0.000 2.057 100 K HA -0.176 4.129 4.320 -0.025 0.000 0.207 100 K C 2.057 178.634 176.600 -0.039 0.000 1.049 100 K CA 1.667 57.966 56.287 0.020 0.000 0.931 100 K CB -0.350 32.180 32.500 0.051 0.000 0.714 100 K HN 0.437 nan 8.250 nan 0.000 0.440 101 Q N 0.361 120.152 119.800 -0.016 0.000 2.030 101 Q HA -0.117 4.207 4.340 -0.025 0.000 0.204 101 Q C 0.459 176.366 176.000 -0.154 0.000 0.986 101 Q CA 1.537 57.285 55.803 -0.091 0.000 0.843 101 Q CB -0.204 28.503 28.738 -0.052 0.000 0.904 101 Q HN 0.498 nan 8.270 nan 0.000 0.420 102 H N -0.705 118.328 119.070 -0.062 0.000 2.523 102 H HA 0.234 4.779 4.556 -0.018 0.000 0.317 102 H C 0.182 175.488 175.328 -0.037 0.000 1.511 102 H CA -0.393 55.627 56.048 -0.046 0.000 1.499 102 H CB 0.230 29.968 29.762 -0.041 0.000 1.742 102 H HN 0.052 nan 8.280 nan 0.000 0.750 103 R N 0.611 121.179 120.500 0.114 0.000 3.657 103 R HA 0.366 4.691 4.340 -0.025 0.000 0.220 103 R C -1.356 174.970 176.300 0.044 0.000 1.548 103 R CA -0.257 55.874 56.100 0.051 0.000 1.465 103 R CB -0.614 29.704 30.300 0.030 0.000 1.330 103 R HN 0.088 nan 8.270 nan 0.000 0.707 104 V N 3.106 123.043 119.914 0.039 0.000 2.333 104 V HA 0.073 4.178 4.120 -0.025 0.000 0.274 104 V C 1.053 177.155 176.094 0.014 0.000 1.028 104 V CA -0.436 61.876 62.300 0.019 0.000 0.851 104 V CB 1.139 32.962 31.823 0.001 0.000 1.000 104 V HN 0.694 nan 8.190 nan 0.000 0.456 105 E N 3.286 123.490 120.200 0.008 0.000 2.031 105 E HA -0.101 4.234 4.350 -0.025 0.000 0.193 105 E C 0.220 176.813 176.600 -0.012 0.000 0.994 105 E CA 1.152 57.550 56.400 -0.004 0.000 0.800 105 E CB 0.214 29.902 29.700 -0.021 0.000 0.752 105 E HN 0.606 nan 8.360 nan 0.000 0.447 106 K N -0.257 120.135 120.400 -0.012 0.000 2.482 106 K HA 0.550 4.855 4.320 -0.025 0.000 0.257 106 K C -1.556 175.011 176.600 -0.055 0.000 0.969 106 K CA -0.665 55.603 56.287 -0.032 0.000 0.842 106 K CB 3.378 35.850 32.500 -0.047 0.000 1.359 106 K HN -0.105 nan 8.250 nan 0.000 0.441 107 V N 1.531 121.387 119.914 -0.096 0.000 2.655 107 V HA 0.405 4.510 4.120 -0.025 0.000 0.301 107 V C -1.700 174.286 176.094 -0.180 0.000 1.082 107 V CA -0.561 61.654 62.300 -0.142 0.000 0.899 107 V CB 1.743 33.502 31.823 -0.106 0.000 1.014 107 V HN 0.495 nan 8.190 nan 0.000 0.429 108 V N 8.165 127.901 119.914 -0.297 0.000 2.398 108 V HA 0.587 4.692 4.120 -0.025 0.000 0.286 108 V C -0.090 175.933 176.094 -0.118 0.000 1.026 108 V CA -0.388 61.748 62.300 -0.274 0.000 0.868 108 V CB 1.662 33.169 31.823 -0.527 0.000 0.982 108 V HN 0.767 nan 8.190 nan 0.000 0.443 109 I N 7.282 127.811 120.570 -0.068 0.000 2.410 109 I HA 0.382 4.537 4.170 -0.025 0.000 0.286 109 I C -2.394 173.694 176.117 -0.049 0.000 1.009 109 I CA -2.006 59.289 61.300 -0.009 0.000 1.111 109 I CB 2.647 40.654 38.000 0.013 0.000 1.262 109 I HN 0.423 nan 8.210 nan 0.000 0.443 110 P HA 0.111 nan 4.420 nan 0.000 0.276 110 P C -0.392 176.868 177.300 -0.066 0.000 1.253 110 P CA 0.095 63.154 63.100 -0.068 0.000 0.766 110 P CB 1.749 33.516 31.700 0.111 0.000 0.845 111 S N 2.225 117.839 115.700 -0.143 0.000 2.647 111 S HA 0.664 5.118 4.470 -0.025 0.000 0.284 111 S C -0.145 174.379 174.600 -0.126 0.000 1.134 111 S CA -0.215 57.894 58.200 -0.151 0.000 1.027 111 S CB 0.897 63.982 63.200 -0.190 0.000 1.180 111 S HN 0.632 nan 8.310 nan 0.000 0.521 112 T N -0.708 113.716 114.554 -0.217 0.000 2.843 112 T HA 0.403 4.738 4.350 -0.025 0.000 0.302 112 T C 0.958 175.403 174.700 -0.424 0.000 1.232 112 T CA -0.338 61.640 62.100 -0.203 0.000 1.009 112 T CB 0.596 69.415 68.868 -0.081 0.000 1.254 112 T HN 0.562 nan 8.240 nan 0.000 0.504 113 I N 0.305 120.609 120.570 -0.443 0.000 3.001 113 I HA 0.269 4.424 4.170 -0.025 0.000 0.268 113 I C 2.126 177.674 176.117 -0.949 0.000 1.267 113 I CA 0.951 61.922 61.300 -0.549 0.000 1.472 113 I CB -0.665 37.135 38.000 -0.334 0.000 1.089 113 I HN 0.646 nan 8.210 nan 0.000 0.468 114 G N 2.093 110.341 108.800 -0.919 0.000 2.498 114 G HA2 -0.148 3.796 3.960 -0.025 0.000 0.219 114 G HA3 -0.148 3.796 3.960 -0.025 0.000 0.219 114 G C 1.597 176.292 174.900 -0.341 0.000 1.119 114 G CA 0.992 45.730 45.100 -0.603 0.000 0.766 114 G HN 0.502 nan 8.290 nan 0.000 0.552 115 V N -2.784 116.781 119.914 -0.583 0.000 3.444 115 V HA 0.297 4.402 4.120 -0.025 0.000 0.271 115 V C 0.692 176.567 176.094 -0.364 0.000 1.188 115 V CA -0.195 61.815 62.300 -0.484 0.000 1.168 115 V CB -1.143 30.332 31.823 -0.581 0.000 0.810 115 V HN 0.011 nan 8.190 nan 0.000 0.500 116 F N 1.129 121.041 119.950 -0.063 0.000 2.408 116 F HA 0.866 5.378 4.527 -0.024 0.000 0.325 116 F C 0.933 176.836 175.800 0.171 0.000 1.082 116 F CA -0.594 57.425 58.000 0.032 0.000 1.032 116 F CB 0.990 39.995 39.000 0.008 0.000 1.259 116 F HN 0.149 nan 8.300 nan 0.000 0.503 117 G N 0.007 109.032 108.800 0.376 0.000 2.949 117 G HA2 0.475 4.419 3.960 -0.025 0.000 0.285 117 G HA3 0.475 4.419 3.960 -0.025 0.000 0.285 117 G C -2.417 172.613 174.900 0.217 0.000 1.395 117 G CA -1.287 43.983 45.100 0.282 0.000 0.901 117 G HN 0.306 nan 8.290 nan 0.000 0.519 118 P HA -0.085 nan 4.420 nan 0.000 0.221 118 P C 0.707 178.053 177.300 0.077 0.000 1.145 118 P CA 1.185 64.347 63.100 0.103 0.000 0.795 118 P CB 0.416 32.162 31.700 0.075 0.000 0.775 119 E N -0.793 119.454 120.200 0.077 0.000 2.435 119 E HA 0.017 4.352 4.350 -0.025 0.000 0.195 119 E C 0.466 177.089 176.600 0.037 0.000 1.029 119 E CA 0.398 56.829 56.400 0.052 0.000 0.865 119 E CB -0.778 28.954 29.700 0.052 0.000 0.833 119 E HN 0.201 nan 8.360 nan 0.000 0.510 120 T N 3.311 117.893 114.554 0.048 0.000 2.834 120 T HA 0.143 4.478 4.350 -0.025 0.000 0.298 120 T C -2.330 172.332 174.700 -0.062 0.000 0.966 120 T CA -1.298 60.788 62.100 -0.024 0.000 1.141 120 T CB 0.686 69.522 68.868 -0.052 0.000 0.905 120 T HN -0.103 nan 8.240 nan 0.000 0.535 121 P HA 0.030 nan 4.420 nan 0.000 0.266 121 P C 0.759 178.009 177.300 -0.084 0.000 1.186 121 P CA -0.174 62.882 63.100 -0.072 0.000 0.767 121 P CB 0.556 32.207 31.700 -0.081 0.000 0.820 122 K N 0.847 121.224 120.400 -0.039 0.000 2.314 122 K HA 0.144 4.449 4.320 -0.025 0.000 0.198 122 K C 0.246 176.834 176.600 -0.021 0.000 1.045 122 K CA 1.023 57.299 56.287 -0.018 0.000 0.988 122 K CB -0.038 32.468 32.500 0.011 0.000 0.783 122 K HN 0.463 nan 8.250 nan 0.000 0.484 123 N N 0.721 119.404 118.700 -0.028 0.000 2.225 123 N HA 0.098 4.822 4.740 -0.025 0.000 0.298 123 N C -0.421 175.072 175.510 -0.028 0.000 1.076 123 N CA -0.426 52.614 53.050 -0.016 0.000 0.792 123 N CB 1.879 40.369 38.487 0.005 0.000 1.498 123 N HN -0.227 nan 8.380 nan 0.000 0.474 124 K N -0.035 120.355 120.400 -0.017 0.000 3.016 124 K HA -0.124 4.180 4.320 -0.025 0.000 0.262 124 K C -0.767 175.806 176.600 -0.045 0.000 1.043 124 K CA 0.238 56.515 56.287 -0.016 0.000 0.761 124 K CB -1.612 30.886 32.500 -0.004 0.000 1.230 124 K HN 0.425 nan 8.250 nan 0.000 0.485 125 V N 2.302 122.163 119.914 -0.089 0.000 2.485 125 V HA 0.043 4.148 4.120 -0.025 0.000 0.287 125 V C -0.975 175.053 176.094 -0.110 0.000 1.022 125 V CA -0.584 61.625 62.300 -0.152 0.000 1.067 125 V CB 0.476 32.100 31.823 -0.333 0.000 0.967 125 V HN 0.176 nan 8.190 nan 0.000 0.479 126 P HA 0.234 nan 4.420 nan 0.000 0.277 126 P C 0.633 177.932 177.300 -0.003 0.000 1.271 126 P CA -0.424 62.660 63.100 -0.027 0.000 0.795 126 P CB 1.064 32.753 31.700 -0.018 0.000 1.101 127 S N -0.550 115.164 115.700 0.023 0.000 2.383 127 S HA 0.004 4.459 4.470 -0.025 0.000 0.227 127 S C 1.183 175.811 174.600 0.046 0.000 1.026 127 S CA 0.833 59.062 58.200 0.047 0.000 0.981 127 S CB -0.339 62.852 63.200 -0.015 0.000 0.818 127 S HN 0.385 nan 8.310 nan 0.000 0.472 128 I N 2.618 123.196 120.570 0.013 0.000 2.281 128 I HA 0.380 4.535 4.170 -0.025 0.000 0.293 128 I C 0.477 176.607 176.117 0.021 0.000 1.085 128 I CA 0.464 61.772 61.300 0.014 0.000 1.257 128 I CB -0.187 37.812 38.000 -0.002 0.000 1.430 128 I HN 0.092 nan 8.210 nan 0.000 0.489 129 T N 6.184 120.767 114.554 0.049 0.000 2.637 129 T HA 0.507 4.841 4.350 -0.025 0.000 0.303 129 T C -0.746 173.995 174.700 0.069 0.000 1.288 129 T CA -0.543 61.575 62.100 0.030 0.000 1.040 129 T CB 1.014 69.861 68.868 -0.035 0.000 1.644 129 T HN 0.096 nan 8.240 nan 0.000 0.480 130 I N 2.518 123.122 120.570 0.057 0.000 2.529 130 I HA 0.339 4.494 4.170 -0.025 0.000 0.284 130 I C 0.750 176.973 176.117 0.177 0.000 1.082 130 I CA 0.296 61.648 61.300 0.086 0.000 1.406 130 I CB 0.566 38.603 38.000 0.061 0.000 1.405 130 I HN 0.659 nan 8.210 nan 0.000 0.548 131 T N 7.492 122.134 114.554 0.147 0.000 3.141 131 T HA 0.308 4.643 4.350 -0.025 0.000 0.377 131 T C -0.067 174.691 174.700 0.097 0.000 1.258 131 T CA -0.616 61.579 62.100 0.158 0.000 1.263 131 T CB -0.193 68.724 68.868 0.082 0.000 1.066 131 T HN 0.679 nan 8.240 nan 0.000 0.546 132 R N 4.929 125.501 120.500 0.121 0.000 2.651 132 R HA 0.324 4.649 4.340 -0.025 0.000 0.282 132 R C -2.591 173.779 176.300 0.117 0.000 1.565 132 R CA -1.914 54.243 56.100 0.095 0.000 1.661 132 R CB 0.867 31.219 30.300 0.086 0.000 1.189 132 R HN 0.406 nan 8.270 nan 0.000 0.621 133 P HA -0.009 nan 4.420 nan 0.000 0.266 133 P C -0.321 177.063 177.300 0.140 0.000 1.195 133 P CA -0.047 63.135 63.100 0.137 0.000 0.768 133 P CB 0.936 32.678 31.700 0.070 0.000 0.838 134 R N 0.546 121.154 120.500 0.179 0.000 2.397 134 R HA 0.154 4.478 4.340 -0.025 0.000 0.241 134 R C 0.797 177.188 176.300 0.151 0.000 0.914 134 R CA 0.335 56.520 56.100 0.141 0.000 1.071 134 R CB -0.402 29.971 30.300 0.122 0.000 1.116 134 R HN 0.597 nan 8.270 nan 0.000 0.524 135 T N -3.032 111.643 114.554 0.201 0.000 2.918 135 T HA 0.272 4.607 4.350 -0.025 0.000 0.286 135 T C 1.103 175.925 174.700 0.204 0.000 1.026 135 T CA -0.743 61.489 62.100 0.220 0.000 1.031 135 T CB 1.862 70.923 68.868 0.323 0.000 1.046 135 T HN -0.158 nan 8.240 nan 0.000 0.479 136 M N 1.621 121.340 119.600 0.199 0.000 2.149 136 M HA -0.025 4.440 4.480 -0.025 0.000 0.261 136 M C 1.758 178.186 176.300 0.213 0.000 1.064 136 M CA 1.652 57.066 55.300 0.189 0.000 1.102 136 M CB -1.286 31.425 32.600 0.186 0.000 1.369 136 M HN 0.839 nan 8.290 nan 0.000 0.408 137 Y N 0.221 120.597 120.300 0.125 0.000 2.097 137 Y HA -0.072 4.462 4.550 -0.026 0.000 0.282 137 Y C 2.132 178.081 175.900 0.082 0.000 1.152 137 Y CA 2.214 60.378 58.100 0.107 0.000 1.136 137 Y CB -1.148 37.395 38.460 0.139 0.000 0.975 137 Y HN 0.271 nan 8.280 nan 0.000 0.498 138 G N -0.464 108.346 108.800 0.017 0.000 2.442 138 G HA2 -0.227 3.718 3.960 -0.025 0.000 0.219 138 G HA3 -0.227 3.718 3.960 -0.025 0.000 0.219 138 G C 1.734 176.564 174.900 -0.117 0.000 1.141 138 G CA 1.339 46.357 45.100 -0.136 0.000 0.763 138 G HN 0.405 nan 8.290 nan 0.000 0.554 139 V N 1.653 121.562 119.914 -0.008 0.000 2.295 139 V HA -0.197 3.908 4.120 -0.025 0.000 0.246 139 V C 3.375 179.446 176.094 -0.037 0.000 1.049 139 V CA 2.501 64.805 62.300 0.006 0.000 1.024 139 V CB -0.931 30.935 31.823 0.073 0.000 0.648 139 V HN 0.666 nan 8.190 nan 0.000 0.447 140 T N -2.157 112.369 114.554 -0.047 0.000 2.881 140 T HA -0.176 4.159 4.350 -0.025 0.000 0.270 140 T C 1.825 176.437 174.700 -0.146 0.000 1.068 140 T CA 0.962 63.010 62.100 -0.087 0.000 1.131 140 T CB -0.206 68.621 68.868 -0.069 0.000 0.871 140 T HN 0.295 nan 8.240 nan 0.000 0.479 141 K N 0.883 121.131 120.400 -0.253 0.000 2.076 141 K HA 0.236 4.541 4.320 -0.025 0.000 0.204 141 K C 2.259 178.735 176.600 -0.206 0.000 1.051 141 K CA 0.344 56.456 56.287 -0.291 0.000 0.949 141 K CB -0.724 31.469 32.500 -0.512 0.000 0.726 141 K HN 0.317 nan 8.250 nan 0.000 0.443 142 I N 1.685 122.143 120.570 -0.186 0.000 2.315 142 I HA -0.147 4.008 4.170 -0.025 0.000 0.248 142 I C 1.916 177.984 176.117 -0.081 0.000 1.117 142 I CA 0.993 62.211 61.300 -0.137 0.000 1.404 142 I CB -0.754 37.180 38.000 -0.111 0.000 1.071 142 I HN 0.002 nan 8.210 nan 0.000 0.419 143 A N 0.765 123.545 122.820 -0.068 0.000 1.933 143 A HA -0.137 4.168 4.320 -0.025 0.000 0.218 143 A C 2.526 180.096 177.584 -0.023 0.000 1.175 143 A CA 1.854 53.869 52.037 -0.036 0.000 0.628 143 A CB -0.853 18.124 19.000 -0.037 0.000 0.814 143 A HN 0.491 nan 8.150 nan 0.000 0.444 144 A N -0.302 122.490 122.820 -0.046 0.000 1.877 144 A HA -0.171 4.134 4.320 -0.025 0.000 0.216 144 A C 1.931 179.505 177.584 -0.017 0.000 1.186 144 A CA 1.645 53.666 52.037 -0.026 0.000 0.620 144 A CB -0.561 18.415 19.000 -0.041 0.000 0.822 144 A HN 0.618 nan 8.150 nan 0.000 0.443 145 E N -0.298 119.873 120.200 -0.049 0.000 2.085 145 E HA -0.172 4.162 4.350 -0.025 0.000 0.194 145 E C 1.943 178.546 176.600 0.004 0.000 0.994 145 E CA 1.295 57.669 56.400 -0.044 0.000 0.801 145 E CB -0.265 29.384 29.700 -0.085 0.000 0.743 145 E HN 0.643 nan 8.360 nan 0.000 0.453 146 L N 0.133 121.366 121.223 0.017 0.000 2.109 146 L HA -0.152 4.173 4.340 -0.025 0.000 0.207 146 L C 2.296 179.250 176.870 0.141 0.000 1.086 146 L CA 0.234 55.110 54.840 0.059 0.000 0.760 146 L CB -0.194 41.882 42.059 0.029 0.000 0.910 146 L HN 0.167 nan 8.230 nan 0.000 0.437 147 L N 0.161 121.468 121.223 0.140 0.000 2.093 147 L HA -0.046 4.279 4.340 -0.025 0.000 0.208 147 L C 2.521 179.585 176.870 0.324 0.000 1.085 147 L CA 1.892 56.889 54.840 0.261 0.000 0.755 147 L CB -1.512 40.657 42.059 0.184 0.000 0.904 147 L HN 0.167 nan 8.230 nan 0.000 0.435 148 G N -1.668 107.228 108.800 0.160 0.000 2.404 148 G HA2 -0.328 3.617 3.960 -0.025 0.000 0.215 148 G HA3 -0.328 3.617 3.960 -0.025 0.000 0.215 148 G C 1.531 176.554 174.900 0.206 0.000 1.174 148 G CA 0.762 45.941 45.100 0.132 0.000 0.780 148 G HN 0.386 nan 8.290 nan 0.000 0.537 149 Q N -0.595 119.308 119.800 0.171 0.000 2.167 149 Q HA -0.108 4.216 4.340 -0.025 0.000 0.202 149 Q C 2.069 178.211 176.000 0.236 0.000 0.970 149 Q CA 1.278 57.190 55.803 0.182 0.000 0.855 149 Q CB -0.525 28.280 28.738 0.112 0.000 0.911 149 Q HN 0.596 nan 8.270 nan 0.000 0.438 150 Y N -0.805 119.581 120.300 0.143 0.000 2.163 150 Y HA -0.213 4.321 4.550 -0.027 0.000 0.288 150 Y C 1.416 177.337 175.900 0.034 0.000 1.136 150 Y CA 1.638 59.779 58.100 0.068 0.000 1.147 150 Y CB -0.420 38.083 38.460 0.071 0.000 0.987 150 Y HN 0.159 nan 8.280 nan 0.000 0.509 151 Y N -1.042 119.266 120.300 0.013 0.000 2.274 151 Y HA -0.270 4.262 4.550 -0.030 0.000 0.290 151 Y C 2.376 178.250 175.900 -0.043 0.000 1.145 151 Y CA 1.904 60.008 58.100 0.007 0.000 1.203 151 Y CB -0.991 37.593 38.460 0.206 0.000 0.984 151 Y HN 0.387 nan 8.280 nan 0.000 0.533 152 Y N 0.911 121.237 120.300 0.045 0.000 2.109 152 Y HA -0.179 4.355 4.550 -0.026 0.000 0.285 152 Y C 2.102 177.933 175.900 -0.116 0.000 1.131 152 Y CA 1.911 60.006 58.100 -0.009 0.000 1.121 152 Y CB -0.578 37.884 38.460 0.004 0.000 0.987 152 Y HN 0.106 nan 8.280 nan 0.000 0.495 153 E N -0.261 119.721 120.200 -0.363 0.000 2.204 153 E HA -0.205 4.130 4.350 -0.025 0.000 0.195 153 E C 1.896 178.160 176.600 -0.561 0.000 0.990 153 E CA 1.285 57.397 56.400 -0.479 0.000 0.821 153 E CB -0.022 29.556 29.700 -0.204 0.000 0.750 153 E HN 0.263 nan 8.360 nan 0.000 0.477 154 K N -0.047 119.885 120.400 -0.780 0.000 2.141 154 K HA 0.002 4.307 4.320 -0.025 0.000 0.202 154 K C 0.960 177.033 176.600 -0.878 0.000 1.045 154 K CA 0.948 56.605 56.287 -1.051 0.000 0.971 154 K CB 0.163 31.516 32.500 -1.912 0.000 0.795 154 K HN -0.024 nan 8.250 nan 0.000 0.459 155 F N -0.601 119.132 119.950 -0.361 0.000 2.682 155 F HA 0.388 4.907 4.527 -0.014 0.000 0.308 155 F C 1.205 176.906 175.800 -0.166 0.000 1.093 155 F CA -0.104 57.760 58.000 -0.226 0.000 1.244 155 F CB 0.786 39.678 39.000 -0.181 0.000 1.052 155 F HN 0.258 nan 8.300 nan 0.000 0.573 156 G N 1.064 109.794 108.800 -0.117 0.000 2.184 156 G HA2 -0.312 3.632 3.960 -0.025 0.000 0.264 156 G HA3 -0.312 3.632 3.960 -0.025 0.000 0.264 156 G C 0.357 175.313 174.900 0.094 0.000 0.975 156 G CA -0.004 45.021 45.100 -0.125 0.000 0.642 156 G HN 0.334 nan 8.290 nan 0.000 0.536 157 L N 1.256 122.588 121.223 0.182 0.000 2.559 157 L HA 0.155 4.479 4.340 -0.025 0.000 0.274 157 L C 0.183 177.210 176.870 0.262 0.000 1.205 157 L CA 0.146 55.113 54.840 0.212 0.000 0.907 157 L CB 0.493 42.717 42.059 0.276 0.000 1.153 157 L HN 0.117 nan 8.230 nan 0.000 0.490 158 D N 4.615 125.117 120.400 0.169 0.000 2.608 158 D HA 0.071 4.696 4.640 -0.025 0.000 0.224 158 D C -0.405 175.897 176.300 0.004 0.000 1.123 158 D CA 0.035 54.100 54.000 0.108 0.000 1.030 158 D CB 0.243 41.062 40.800 0.033 0.000 1.093 158 D HN 0.198 nan 8.370 nan 0.000 0.497 159 V N 3.588 123.515 119.914 0.021 0.000 2.439 159 V HA 0.575 4.680 4.120 -0.025 0.000 0.282 159 V C -0.499 175.544 176.094 -0.085 0.000 1.039 159 V CA -0.469 61.810 62.300 -0.034 0.000 0.913 159 V CB 1.012 32.834 31.823 -0.001 0.000 0.983 159 V HN 0.285 nan 8.190 nan 0.000 0.460 160 R N 4.482 124.920 120.500 -0.105 0.000 2.854 160 R HA 0.875 5.200 4.340 -0.025 0.000 0.271 160 R C -1.010 175.238 176.300 -0.086 0.000 0.994 160 R CA -0.433 55.607 56.100 -0.100 0.000 0.945 160 R CB 2.355 32.568 30.300 -0.145 0.000 1.194 160 R HN 0.928 nan 8.270 nan 0.000 0.476 161 S N 1.011 116.688 115.700 -0.038 0.000 2.552 161 S HA 0.618 5.073 4.470 -0.025 0.000 0.272 161 S C -1.034 173.571 174.600 0.010 0.000 1.150 161 S CA -1.119 57.045 58.200 -0.061 0.000 0.849 161 S CB 1.244 64.400 63.200 -0.074 0.000 1.113 161 S HN 0.655 nan 8.310 nan 0.000 0.458 162 L N -0.675 120.489 121.223 -0.099 0.000 2.350 162 L HA 0.803 5.127 4.340 -0.025 0.000 0.260 162 L C -1.087 175.649 176.870 -0.224 0.000 1.015 162 L CA -1.291 53.507 54.840 -0.069 0.000 0.821 162 L CB 1.990 43.982 42.059 -0.112 0.000 1.370 162 L HN 0.740 nan 8.230 nan 0.000 0.416 163 R N 1.642 122.043 120.500 -0.166 0.000 2.215 163 R HA 0.462 4.787 4.340 -0.025 0.000 0.336 163 R C -1.466 174.773 176.300 -0.101 0.000 0.996 163 R CA -0.515 55.483 56.100 -0.170 0.000 0.847 163 R CB 0.831 31.035 30.300 -0.160 0.000 1.127 163 R HN 0.452 nan 8.270 nan 0.000 0.465 164 Y N 4.201 124.463 120.300 -0.063 0.000 2.304 164 Y HA 0.188 4.722 4.550 -0.026 0.000 0.327 164 Y C -1.504 174.362 175.900 -0.057 0.000 1.209 164 Y CA -1.890 56.184 58.100 -0.045 0.000 1.299 164 Y CB 0.361 38.807 38.460 -0.022 0.000 1.249 164 Y HN 0.463 nan 8.280 nan 0.000 0.519 165 P HA 0.234 nan 4.420 nan 0.000 0.341 165 P C -0.269 177.075 177.300 0.074 0.000 1.297 165 P CA -0.502 62.639 63.100 0.070 0.000 0.761 165 P CB 0.760 32.497 31.700 0.062 0.000 1.574 166 G N -0.252 108.600 108.800 0.087 0.000 2.398 166 G HA2 0.425 4.370 3.960 -0.025 0.000 0.246 166 G HA3 0.425 4.370 3.960 -0.025 0.000 0.246 166 G C -0.220 174.721 174.900 0.069 0.000 1.289 166 G CA -0.414 44.750 45.100 0.107 0.000 0.869 166 G HN 0.299 nan 8.290 nan 0.000 0.543 167 I N 2.246 122.837 120.570 0.034 0.000 2.362 167 I HA 0.288 4.443 4.170 -0.025 0.000 0.289 167 I C -0.075 176.082 176.117 0.067 0.000 0.994 167 I CA -0.560 60.736 61.300 -0.007 0.000 1.158 167 I CB 1.821 39.712 38.000 -0.181 0.000 1.315 167 I HN 0.233 nan 8.210 nan 0.000 0.451 168 I N 6.044 126.719 120.570 0.175 0.000 2.365 168 I HA 0.380 4.535 4.170 -0.025 0.000 0.291 168 I C 0.270 176.522 176.117 0.225 0.000 1.004 168 I CA 0.169 61.620 61.300 0.251 0.000 1.311 168 I CB 1.330 39.552 38.000 0.369 0.000 1.401 168 I HN 0.686 nan 8.210 nan 0.000 0.491 169 S N 4.336 120.116 115.700 0.133 0.000 2.615 169 S HA 0.451 4.905 4.470 -0.025 0.000 0.269 169 S C -0.385 174.249 174.600 0.057 0.000 1.161 169 S CA -0.695 57.487 58.200 -0.030 0.000 0.817 169 S CB 1.361 64.421 63.200 -0.233 0.000 1.131 169 S HN 0.689 nan 8.310 nan 0.000 0.467 170 Y N -0.815 119.462 120.300 -0.038 0.000 2.512 170 Y HA 0.527 5.062 4.550 -0.025 0.000 0.268 170 Y C 1.820 177.707 175.900 -0.022 0.000 1.102 170 Y CA -0.027 58.070 58.100 -0.006 0.000 1.261 170 Y CB -0.269 38.160 38.460 -0.051 0.000 1.250 170 Y HN 0.619 nan 8.280 nan 0.000 0.506 171 K N 1.956 122.044 120.400 -0.521 0.000 2.026 171 K HA 0.096 4.401 4.320 -0.025 0.000 0.208 171 K C 0.761 177.298 176.600 -0.104 0.000 1.048 171 K CA 1.049 57.171 56.287 -0.275 0.000 0.929 171 K CB -0.333 31.918 32.500 -0.414 0.000 0.713 171 K HN 0.373 nan 8.250 nan 0.000 0.439 172 A N 2.205 124.953 122.820 -0.119 0.000 2.310 172 A HA 0.169 4.474 4.320 -0.025 0.000 0.299 172 A C -0.798 176.796 177.584 0.016 0.000 1.147 172 A CA -0.663 51.342 52.037 -0.053 0.000 0.818 172 A CB 0.374 19.325 19.000 -0.081 0.000 1.096 172 A HN 0.440 nan 8.150 nan 0.000 0.495 173 E N 3.525 123.746 120.200 0.035 0.000 2.338 173 E HA 0.366 4.701 4.350 -0.025 0.000 0.272 173 E C -2.296 174.298 176.600 -0.010 0.000 1.029 173 E CA -1.665 54.762 56.400 0.046 0.000 0.872 173 E CB 0.135 29.862 29.700 0.046 0.000 1.015 173 E HN 0.476 nan 8.360 nan 0.000 0.417 174 P HA -0.081 nan 4.420 nan 0.000 0.267 174 P C 0.027 177.321 177.300 -0.009 0.000 1.201 174 P CA 0.086 63.167 63.100 -0.033 0.000 0.775 174 P CB 0.460 32.117 31.700 -0.071 0.000 0.854 175 T N -2.649 111.915 114.554 0.017 0.000 3.415 175 T HA 0.502 4.837 4.350 -0.025 0.000 0.282 175 T C 0.737 175.454 174.700 0.028 0.000 1.007 175 T CA 0.046 62.157 62.100 0.018 0.000 0.958 175 T CB -0.625 68.247 68.868 0.007 0.000 1.171 175 T HN 0.605 nan 8.240 nan 0.000 0.500 176 A N -0.125 122.726 122.820 0.051 0.000 2.816 176 A HA 0.004 4.309 4.320 -0.025 0.000 0.270 176 A C 1.075 178.656 177.584 -0.004 0.000 1.413 176 A CA 0.720 52.771 52.037 0.023 0.000 0.866 176 A CB -2.164 16.827 19.000 -0.015 0.000 1.032 176 A HN 1.435 nan 8.150 nan 0.000 0.642 177 G N -2.025 106.814 108.800 0.064 0.000 2.569 177 G HA2 0.425 4.369 3.960 -0.025 0.000 0.249 177 G HA3 0.425 4.369 3.960 -0.025 0.000 0.249 177 G C 0.977 175.964 174.900 0.145 0.000 1.216 177 G CA 0.579 45.716 45.100 0.063 0.000 0.845 177 G HN 0.708 nan 8.290 nan 0.000 0.568 178 T N 0.384 115.005 114.554 0.112 0.000 2.653 178 T HA -0.249 4.086 4.350 -0.025 0.000 0.268 178 T C 2.620 177.553 174.700 0.388 0.000 1.035 178 T CA 2.434 64.639 62.100 0.176 0.000 1.154 178 T CB -0.376 68.543 68.868 0.086 0.000 0.862 178 T HN 0.788 nan 8.240 nan 0.000 0.441 179 T N -0.795 113.976 114.554 0.361 0.000 3.107 179 T HA 0.071 4.406 4.350 -0.025 0.000 0.249 179 T C 1.177 176.042 174.700 0.274 0.000 1.096 179 T CA 0.192 62.514 62.100 0.369 0.000 1.012 179 T CB -0.074 68.974 68.868 0.300 0.000 0.977 179 T HN 0.087 nan 8.240 nan 0.000 0.527 180 D N 1.502 122.080 120.400 0.298 0.000 2.384 180 D HA -0.049 4.576 4.640 -0.025 0.000 0.222 180 D C 1.461 177.896 176.300 0.226 0.000 0.976 180 D CA 0.648 54.786 54.000 0.230 0.000 0.915 180 D CB -0.380 40.552 40.800 0.220 0.000 0.896 180 D HN 0.790 nan 8.370 nan 0.000 0.523 181 Y N 0.157 120.576 120.300 0.198 0.000 2.274 181 Y HA -0.042 4.493 4.550 -0.025 0.000 0.290 181 Y C 2.046 177.999 175.900 0.089 0.000 1.145 181 Y CA 1.065 59.186 58.100 0.035 0.000 1.203 181 Y CB -0.623 37.633 38.460 -0.340 0.000 0.984 181 Y HN -0.076 nan 8.280 nan 0.000 0.533 182 A N 0.351 122.600 122.820 -0.952 0.000 2.216 182 A HA 0.023 4.328 4.320 -0.025 0.000 0.214 182 A C 2.211 179.807 177.584 0.020 0.000 1.160 182 A CA 1.497 53.155 52.037 -0.633 0.000 0.725 182 A CB -0.909 17.896 19.000 -0.324 0.000 0.784 182 A HN 0.562 nan 8.150 nan 0.000 0.472 183 V N -1.342 118.618 119.914 0.076 0.000 3.013 183 V HA 0.014 4.119 4.120 -0.025 0.000 0.238 183 V C 1.827 178.064 176.094 0.237 0.000 1.161 183 V CA 1.359 63.823 62.300 0.274 0.000 1.170 183 V CB -0.254 31.676 31.823 0.178 0.000 0.917 183 V HN 0.569 nan 8.190 nan 0.000 0.478 184 E N 0.422 120.646 120.200 0.040 0.000 2.118 184 E HA -0.249 4.085 4.350 -0.025 0.000 0.195 184 E C 2.101 178.626 176.600 -0.126 0.000 0.992 184 E CA 1.971 58.355 56.400 -0.027 0.000 0.804 184 E CB -0.247 29.535 29.700 0.136 0.000 0.741 184 E HN 0.712 nan 8.360 nan 0.000 0.458 185 I N 0.432 120.706 120.570 -0.493 0.000 2.194 185 I HA -0.321 3.833 4.170 -0.025 0.000 0.246 185 I C 1.802 177.726 176.117 -0.321 0.000 1.093 185 I CA 1.339 62.226 61.300 -0.688 0.000 1.355 185 I CB -0.024 37.683 38.000 -0.487 0.000 1.046 185 I HN 0.014 nan 8.210 nan 0.000 0.413 186 F N -0.086 119.815 119.950 -0.081 0.000 2.171 186 F HA -0.250 4.262 4.527 -0.025 0.000 0.300 186 F C 2.161 177.933 175.800 -0.047 0.000 1.090 186 F CA 1.525 59.465 58.000 -0.100 0.000 1.293 186 F CB -0.919 38.065 39.000 -0.026 0.000 1.013 186 F HN 0.094 nan 8.300 nan 0.000 0.486 187 Y N -1.492 118.856 120.300 0.081 0.000 2.145 187 Y HA -0.259 4.276 4.550 -0.025 0.000 0.286 187 Y C 2.357 178.215 175.900 -0.070 0.000 1.145 187 Y CA 1.254 59.357 58.100 0.006 0.000 1.148 187 Y CB -1.373 37.092 38.460 0.008 0.000 0.981 187 Y HN 0.021 nan 8.280 nan 0.000 0.507 188 Y N -0.934 119.428 120.300 0.103 0.000 2.200 188 Y HA -0.179 4.355 4.550 -0.026 0.000 0.290 188 Y C 2.544 178.418 175.900 -0.043 0.000 1.137 188 Y CA 0.951 59.128 58.100 0.128 0.000 1.163 188 Y CB -1.007 37.648 38.460 0.325 0.000 0.988 188 Y HN 0.081 nan 8.280 nan 0.000 0.518 189 A N 0.097 122.704 122.820 -0.355 0.000 1.883 189 A HA -0.210 4.095 4.320 -0.025 0.000 0.217 189 A C 2.350 179.766 177.584 -0.280 0.000 1.186 189 A CA 2.449 53.991 52.037 -0.824 0.000 0.624 189 A CB -1.486 16.778 19.000 -1.226 0.000 0.822 189 A HN 0.379 nan 8.150 nan 0.000 0.444 190 V N -2.570 117.239 119.914 -0.176 0.000 2.913 190 V HA -0.095 4.010 4.120 -0.025 0.000 0.260 190 V C 1.530 177.583 176.094 -0.067 0.000 1.098 190 V CA 2.277 64.510 62.300 -0.112 0.000 1.121 190 V CB -0.734 31.015 31.823 -0.123 0.000 0.714 190 V HN 0.523 nan 8.190 nan 0.000 0.487 191 K N -0.189 120.187 120.400 -0.040 0.000 2.374 191 K HA 0.338 4.643 4.320 -0.025 0.000 0.196 191 K C 0.525 177.156 176.600 0.052 0.000 1.023 191 K CA -0.206 56.077 56.287 -0.007 0.000 1.103 191 K CB 0.128 32.612 32.500 -0.027 0.000 0.848 191 K HN 0.348 nan 8.250 nan 0.000 0.528 192 R N 1.522 122.069 120.500 0.079 0.000 3.516 192 R HA -0.188 4.136 4.340 -0.025 0.000 0.271 192 R C -1.018 175.421 176.300 0.232 0.000 1.098 192 R CA 0.743 56.939 56.100 0.161 0.000 0.732 192 R CB -1.838 28.523 30.300 0.101 0.000 1.152 192 R HN 0.394 nan 8.270 nan 0.000 0.455 193 E N 0.782 121.169 120.200 0.312 0.000 2.222 193 E HA 0.247 4.582 4.350 -0.025 0.000 0.272 193 E C -0.214 176.674 176.600 0.480 0.000 0.982 193 E CA -1.001 55.607 56.400 0.347 0.000 0.842 193 E CB 1.429 31.332 29.700 0.338 0.000 1.144 193 E HN 0.049 nan 8.360 nan 0.000 0.397 194 K N 2.244 122.824 120.400 0.300 0.000 2.368 194 K HA 0.027 4.332 4.320 -0.025 0.000 0.282 194 K C -1.291 175.404 176.600 0.159 0.000 1.035 194 K CA -0.144 56.224 56.287 0.135 0.000 0.973 194 K CB 0.399 32.907 32.500 0.013 0.000 0.957 194 K HN 0.424 nan 8.250 nan 0.000 0.474 195 Y N 3.515 123.710 120.300 -0.176 0.000 2.342 195 Y HA 0.266 4.801 4.550 -0.026 0.000 0.334 195 Y C -0.927 174.702 175.900 -0.451 0.000 1.067 195 Y CA -0.690 57.154 58.100 -0.427 0.000 1.128 195 Y CB 1.207 39.546 38.460 -0.202 0.000 1.200 195 Y HN 0.470 nan 8.280 nan 0.000 0.464 196 K N 6.326 126.043 120.400 -1.139 0.000 2.299 196 K HA 0.318 4.623 4.320 -0.025 0.000 0.268 196 K C -1.015 174.839 176.600 -1.242 0.000 1.075 196 K CA -0.509 55.238 56.287 -0.899 0.000 0.936 196 K CB 0.636 32.847 32.500 -0.481 0.000 1.228 196 K HN 0.652 nan 8.250 nan 0.000 0.454 197 C N 4.045 122.709 119.300 -1.060 0.000 2.435 197 C HA 0.231 4.676 4.460 -0.025 0.000 0.375 197 C C 1.307 176.062 174.990 -0.392 0.000 1.281 197 C CA -0.632 57.930 59.018 -0.761 0.000 1.963 197 C CB -0.797 26.604 27.740 -0.565 0.000 2.490 197 C HN 0.947 nan 8.230 nan 0.000 0.557 198 Y N 4.078 124.260 120.300 -0.196 0.000 2.466 198 Y HA 0.491 5.026 4.550 -0.025 0.000 0.272 198 Y C 0.236 176.055 175.900 -0.135 0.000 1.169 198 Y CA -0.498 57.518 58.100 -0.140 0.000 1.285 198 Y CB -0.624 37.769 38.460 -0.112 0.000 1.078 198 Y HN 0.383 nan 8.280 nan 0.000 0.523 199 L N 1.277 122.340 121.223 -0.266 0.000 2.334 199 L HA 0.746 5.071 4.340 -0.025 0.000 0.272 199 L C 0.465 177.254 176.870 -0.136 0.000 1.020 199 L CA -1.467 53.243 54.840 -0.216 0.000 0.812 199 L CB 1.447 43.262 42.059 -0.407 0.000 1.264 199 L HN 0.188 nan 8.230 nan 0.000 0.439 200 A N 2.879 125.625 122.820 -0.123 0.000 2.507 200 A HA 0.181 4.486 4.320 -0.025 0.000 0.235 200 A C -1.681 175.756 177.584 -0.245 0.000 1.070 200 A CA -0.689 51.255 52.037 -0.154 0.000 0.768 200 A CB -0.288 18.631 19.000 -0.136 0.000 1.011 200 A HN 0.632 nan 8.150 nan 0.000 0.502 201 P HA -0.140 nan 4.420 nan 0.000 0.216 201 P C 0.381 177.524 177.300 -0.261 0.000 1.153 201 P CA 1.812 64.471 63.100 -0.734 0.000 0.858 201 P CB -0.035 31.078 31.700 -0.979 0.000 0.789 202 N N -1.357 117.231 118.700 -0.186 0.000 2.389 202 N HA 0.112 4.837 4.740 -0.025 0.000 0.260 202 N C 0.091 175.580 175.510 -0.034 0.000 1.191 202 N CA -0.427 52.580 53.050 -0.072 0.000 0.885 202 N CB 0.017 38.464 38.487 -0.066 0.000 1.162 202 N HN -0.149 nan 8.380 nan 0.000 0.512 203 R N 2.094 122.567 120.500 -0.045 0.000 2.429 203 R HA 0.296 4.621 4.340 -0.025 0.000 0.302 203 R C -0.582 175.746 176.300 0.048 0.000 1.268 203 R CA -0.298 55.790 56.100 -0.020 0.000 1.090 203 R CB -0.475 29.783 30.300 -0.070 0.000 1.102 203 R HN 0.118 nan 8.270 nan 0.000 0.522 204 A N 5.076 127.935 122.820 0.066 0.000 2.409 204 A HA 0.525 4.830 4.320 -0.025 0.000 0.262 204 A C -0.700 176.942 177.584 0.097 0.000 1.113 204 A CA -0.228 51.866 52.037 0.095 0.000 0.790 204 A CB 0.258 19.310 19.000 0.087 0.000 1.046 204 A HN 0.705 nan 8.150 nan 0.000 0.496 205 L N 3.467 124.731 121.223 0.069 0.000 2.465 205 L HA 0.507 4.832 4.340 -0.025 0.000 0.257 205 L C -2.478 174.386 176.870 -0.011 0.000 0.988 205 L CA -2.133 52.762 54.840 0.092 0.000 0.827 205 L CB 3.185 45.352 42.059 0.180 0.000 1.397 205 L HN 0.496 nan 8.230 nan 0.000 0.410 206 P HA 0.332 nan 4.420 nan 0.000 0.278 206 P C -1.337 175.946 177.300 -0.028 0.000 1.238 206 P CA -0.282 62.825 63.100 0.012 0.000 0.794 206 P CB 1.538 33.269 31.700 0.052 0.000 0.955 207 M N 2.232 121.801 119.600 -0.051 0.000 2.683 207 M HA 0.573 5.037 4.480 -0.025 0.000 0.274 207 M C -0.122 176.087 176.300 -0.151 0.000 1.272 207 M CA -0.722 54.575 55.300 -0.004 0.000 0.833 207 M CB 2.578 35.200 32.600 0.038 0.000 1.708 207 M HN 0.478 nan 8.290 nan 0.000 0.463 208 M N -0.085 119.509 119.600 -0.010 0.000 2.643 208 M HA 0.524 4.989 4.480 -0.025 0.000 0.276 208 M C -2.199 174.226 176.300 0.208 0.000 1.200 208 M CA -0.935 54.311 55.300 -0.089 0.000 0.863 208 M CB 2.512 35.090 32.600 -0.036 0.000 1.711 208 M HN 0.525 nan 8.290 nan 0.000 0.492 209 Y N 1.963 122.313 120.300 0.084 0.000 2.310 209 Y HA 0.394 4.929 4.550 -0.025 0.000 0.326 209 Y C 1.109 176.947 175.900 -0.104 0.000 1.151 209 Y CA -0.738 57.385 58.100 0.038 0.000 1.195 209 Y CB 1.739 40.236 38.460 0.061 0.000 1.210 209 Y HN 0.966 nan 8.280 nan 0.000 0.483 210 M N 6.477 125.827 119.600 -0.417 0.000 2.143 210 M HA -0.119 4.346 4.480 -0.025 0.000 0.258 210 M C -1.488 174.502 176.300 -0.517 0.000 1.071 210 M CA 2.009 57.007 55.300 -0.504 0.000 1.088 210 M CB -1.438 30.812 32.600 -0.583 0.000 1.360 210 M HN 0.508 nan 8.290 nan 0.000 0.404 211 P HA -0.144 nan 4.420 nan 0.000 0.215 211 P C 0.944 178.116 177.300 -0.213 0.000 1.157 211 P CA 1.603 64.417 63.100 -0.477 0.000 0.868 211 P CB -0.213 31.036 31.700 -0.753 0.000 0.788 212 D N -1.072 119.268 120.400 -0.101 0.000 2.183 212 D HA -0.064 4.561 4.640 -0.025 0.000 0.203 212 D C 1.932 178.300 176.300 0.114 0.000 0.969 212 D CA 1.176 55.227 54.000 0.084 0.000 0.842 212 D CB -0.388 40.512 40.800 0.167 0.000 0.957 212 D HN 0.053 nan 8.370 nan 0.000 0.484 213 A N 0.894 123.713 122.820 -0.002 0.000 1.902 213 A HA -0.158 4.147 4.320 -0.025 0.000 0.217 213 A C 2.106 179.705 177.584 0.025 0.000 1.181 213 A CA 0.970 53.019 52.037 0.019 0.000 0.623 213 A CB -0.474 18.327 19.000 -0.332 0.000 0.818 213 A HN 0.110 nan 8.150 nan 0.000 0.443 214 L N -0.261 120.826 121.223 -0.226 0.000 2.027 214 L HA -0.084 4.241 4.340 -0.025 0.000 0.206 214 L C 2.376 179.034 176.870 -0.353 0.000 1.074 214 L CA 2.316 56.868 54.840 -0.479 0.000 0.745 214 L CB -1.018 40.436 42.059 -1.008 0.000 0.898 214 L HN 0.485 nan 8.230 nan 0.000 0.433 215 K N -0.573 119.738 120.400 -0.148 0.000 2.057 215 K HA -0.166 4.139 4.320 -0.025 0.000 0.207 215 K C 2.078 178.819 176.600 0.236 0.000 1.049 215 K CA 1.374 57.738 56.287 0.127 0.000 0.931 215 K CB -0.111 32.505 32.500 0.193 0.000 0.714 215 K HN 0.262 nan 8.250 nan 0.000 0.440 216 A N 0.945 123.957 122.820 0.320 0.000 1.908 216 A HA -0.173 4.132 4.320 -0.025 0.000 0.218 216 A C 2.049 179.763 177.584 0.217 0.000 1.181 216 A CA 1.475 53.824 52.037 0.521 0.000 0.627 216 A CB -0.676 18.711 19.000 0.645 0.000 0.818 216 A HN 0.367 nan 8.150 nan 0.000 0.445 217 L N 0.417 121.734 121.223 0.156 0.000 2.046 217 L HA -0.134 4.190 4.340 -0.025 0.000 0.208 217 L C 2.621 179.577 176.870 0.144 0.000 1.077 217 L CA 2.406 57.298 54.840 0.087 0.000 0.747 217 L CB -0.496 41.673 42.059 0.184 0.000 0.896 217 L HN 0.388 nan 8.230 nan 0.000 0.432 218 V N -3.914 116.123 119.914 0.205 0.000 2.453 218 V HA -0.155 3.950 4.120 -0.025 0.000 0.247 218 V C 2.106 178.370 176.094 0.284 0.000 1.048 218 V CA 1.716 64.227 62.300 0.351 0.000 1.049 218 V CB -1.013 31.038 31.823 0.380 0.000 0.672 218 V HN 0.321 nan 8.190 nan 0.000 0.457 219 D N 0.480 120.985 120.400 0.174 0.000 2.117 219 D HA -0.102 4.523 4.640 -0.025 0.000 0.197 219 D C 2.183 178.365 176.300 -0.195 0.000 0.987 219 D CA 1.599 55.681 54.000 0.137 0.000 0.829 219 D CB -0.250 40.777 40.800 0.380 0.000 0.961 219 D HN 0.444 nan 8.370 nan 0.000 0.460 220 L N -0.044 120.769 121.223 -0.684 0.000 2.012 220 L HA -0.236 4.088 4.340 -0.025 0.000 0.210 220 L C 2.427 179.000 176.870 -0.495 0.000 1.073 220 L CA 1.424 55.541 54.840 -1.204 0.000 0.748 220 L CB -0.356 40.992 42.059 -1.186 0.000 0.891 220 L HN 0.114 nan 8.230 nan 0.000 0.431 221 Y N 0.833 120.949 120.300 -0.307 0.000 2.274 221 Y HA -0.254 4.279 4.550 -0.027 0.000 0.290 221 Y C 2.242 178.089 175.900 -0.089 0.000 1.145 221 Y CA 1.823 59.824 58.100 -0.166 0.000 1.203 221 Y CB 0.020 38.502 38.460 0.036 0.000 0.984 221 Y HN 0.287 nan 8.280 nan 0.000 0.533 222 E N 0.692 120.825 120.200 -0.112 0.000 2.478 222 E HA 0.152 4.487 4.350 -0.025 0.000 0.194 222 E C 0.812 177.326 176.600 -0.143 0.000 1.045 222 E CA 0.117 56.424 56.400 -0.155 0.000 0.868 222 E CB 0.051 29.801 29.700 0.084 0.000 0.885 222 E HN 0.429 nan 8.360 nan 0.000 0.505 223 A N 1.931 124.655 122.820 -0.160 0.000 2.507 223 A HA -0.049 4.256 4.320 -0.025 0.000 0.235 223 A C 0.000 177.519 177.584 -0.108 0.000 1.070 223 A CA -0.172 51.804 52.037 -0.101 0.000 0.768 223 A CB 0.196 19.107 19.000 -0.148 0.000 1.011 223 A HN 0.002 nan 8.150 nan 0.000 0.502 224 D N 0.104 120.476 120.400 -0.046 0.000 2.425 224 D HA 0.085 4.710 4.640 -0.025 0.000 0.247 224 D C 1.450 177.722 176.300 -0.047 0.000 1.147 224 D CA -0.087 53.888 54.000 -0.043 0.000 0.879 224 D CB 0.601 41.397 40.800 -0.006 0.000 1.179 224 D HN 0.464 nan 8.370 nan 0.000 0.456 225 R N 2.691 123.158 120.500 -0.055 0.000 2.117 225 R HA -0.150 4.175 4.340 -0.025 0.000 0.243 225 R C 0.738 177.038 176.300 -0.000 0.000 1.143 225 R CA 1.701 57.776 56.100 -0.041 0.000 0.968 225 R CB -0.236 30.055 30.300 -0.015 0.000 0.863 225 R HN 0.730 nan 8.270 nan 0.000 0.444 226 D N -1.315 119.097 120.400 0.020 0.000 2.339 226 D HA -0.052 4.573 4.640 -0.025 0.000 0.217 226 D C 0.913 177.239 176.300 0.043 0.000 1.050 226 D CA 0.034 54.061 54.000 0.044 0.000 0.856 226 D CB 0.178 41.002 40.800 0.041 0.000 0.922 226 D HN -0.016 nan 8.370 nan 0.000 0.518 227 K N 0.364 120.786 120.400 0.037 0.000 2.358 227 K HA 0.271 4.576 4.320 -0.025 0.000 0.200 227 K C 0.478 177.130 176.600 0.086 0.000 1.030 227 K CA -0.173 56.148 56.287 0.057 0.000 1.097 227 K CB 0.843 33.378 32.500 0.057 0.000 0.862 227 K HN 0.250 nan 8.250 nan 0.000 0.534 228 L N 1.512 122.779 121.223 0.073 0.000 2.292 228 L HA 0.150 4.475 4.340 -0.025 0.000 0.284 228 L C 1.456 178.384 176.870 0.096 0.000 1.065 228 L CA -0.466 54.453 54.840 0.130 0.000 0.806 228 L CB 1.502 43.608 42.059 0.079 0.000 1.175 228 L HN -0.191 nan 8.230 nan 0.000 0.431 229 V N 1.432 121.431 119.914 0.141 0.000 2.743 229 V HA 0.014 4.119 4.120 -0.025 0.000 0.237 229 V C 1.605 177.710 176.094 0.018 0.000 1.113 229 V CA 0.200 62.544 62.300 0.074 0.000 1.141 229 V CB -0.254 31.614 31.823 0.074 0.000 0.873 229 V HN 0.642 nan 8.190 nan 0.000 0.486 230 L N 1.138 122.355 121.223 -0.011 0.000 2.017 230 L HA 0.042 4.367 4.340 -0.025 0.000 0.208 230 L C 2.440 179.144 176.870 -0.277 0.000 1.073 230 L CA 2.951 57.654 54.840 -0.228 0.000 0.745 230 L CB -0.841 40.898 42.059 -0.533 0.000 0.894 230 L HN 0.772 nan 8.230 nan 0.000 0.432 231 R N -1.626 118.772 120.500 -0.170 0.000 2.299 231 R HA -0.261 4.064 4.340 -0.025 0.000 0.153 231 R C -0.218 176.043 176.300 -0.065 0.000 0.885 231 R CA 1.807 57.894 56.100 -0.021 0.000 1.883 231 R CB -1.377 28.802 30.300 -0.201 0.000 0.864 231 R HN 0.549 nan 8.270 nan 0.000 0.666 232 N N -0.363 118.201 118.700 -0.228 0.000 2.296 232 N HA 0.409 5.134 4.740 -0.025 0.000 0.294 232 N C -0.125 175.241 175.510 -0.240 0.000 1.033 232 N CA 0.568 53.523 53.050 -0.157 0.000 0.839 232 N CB 1.919 40.353 38.487 -0.087 0.000 1.395 232 N HN 0.568 nan 8.380 nan 0.000 0.479 233 G N 1.358 110.058 108.800 -0.167 0.000 2.131 233 G HA2 -0.247 3.698 3.960 -0.025 0.000 0.201 233 G HA3 -0.247 3.698 3.960 -0.025 0.000 0.201 233 G C -0.644 174.183 174.900 -0.122 0.000 1.000 233 G CA -0.414 44.594 45.100 -0.152 0.000 0.680 233 G HN 0.558 nan 8.290 nan 0.000 0.514 234 Y N 1.188 121.485 120.300 -0.006 0.000 2.569 234 Y HA 0.255 4.789 4.550 -0.026 0.000 0.332 234 Y C 1.078 176.948 175.900 -0.050 0.000 1.120 234 Y CA -0.324 57.788 58.100 0.020 0.000 1.416 234 Y CB 0.344 38.902 38.460 0.164 0.000 1.210 234 Y HN 0.130 nan 8.280 nan 0.000 0.528 235 N N 2.514 121.270 118.700 0.094 0.000 2.497 235 N HA 0.262 4.987 4.740 -0.025 0.000 0.268 235 N C -1.033 174.417 175.510 -0.101 0.000 1.171 235 N CA -0.074 52.999 53.050 0.039 0.000 0.948 235 N CB 1.202 39.731 38.487 0.069 0.000 1.069 235 N HN 0.330 nan 8.380 nan 0.000 0.460 236 V N 1.178 121.003 119.914 -0.149 0.000 2.760 236 V HA 0.655 4.760 4.120 -0.025 0.000 0.309 236 V C -0.182 175.857 176.094 -0.091 0.000 1.077 236 V CA -0.336 61.733 62.300 -0.384 0.000 0.910 236 V CB 2.168 33.689 31.823 -0.503 0.000 1.008 236 V HN 0.781 nan 8.190 nan 0.000 0.424 237 T N 3.051 117.631 114.554 0.043 0.000 2.749 237 T HA 0.697 5.032 4.350 -0.025 0.000 0.310 237 T C 0.126 174.920 174.700 0.156 0.000 1.496 237 T CA 0.638 62.798 62.100 0.100 0.000 1.006 237 T CB 1.890 70.791 68.868 0.056 0.000 1.457 237 T HN 0.860 nan 8.240 nan 0.000 0.497 238 A N 0.950 123.701 122.820 -0.116 0.000 2.009 238 A HA 0.710 5.015 4.320 -0.025 0.000 0.197 238 A C -0.491 176.954 177.584 -0.232 0.000 1.471 238 A CA 0.319 52.192 52.037 -0.274 0.000 0.973 238 A CB 0.238 18.854 19.000 -0.640 0.000 1.020 238 A HN 1.037 nan 8.150 nan 0.000 0.476 239 Y N -3.720 116.680 120.300 0.167 0.000 2.741 239 Y HA 0.658 5.193 4.550 -0.025 0.000 0.339 239 Y C -0.731 175.225 175.900 0.093 0.000 1.226 239 Y CA -1.084 57.110 58.100 0.157 0.000 1.072 239 Y CB 0.511 39.106 38.460 0.224 0.000 1.331 239 Y HN -0.181 nan 8.280 nan 0.000 0.453 240 T N 2.721 117.482 114.554 0.345 0.000 2.876 240 T HA 0.757 5.092 4.350 -0.025 0.000 0.289 240 T C -1.511 173.340 174.700 0.252 0.000 1.014 240 T CA -0.640 61.556 62.100 0.160 0.000 0.986 240 T CB 1.247 70.188 68.868 0.121 0.000 1.021 240 T HN 0.689 nan 8.240 nan 0.000 0.458 241 F N -0.913 119.170 119.950 0.223 0.000 2.713 241 F HA 0.748 5.260 4.527 -0.025 0.000 0.311 241 F C -0.258 175.657 175.800 0.192 0.000 1.141 241 F CA -1.342 56.762 58.000 0.174 0.000 0.939 241 F CB 0.426 39.510 39.000 0.139 0.000 1.325 241 F HN 0.559 nan 8.300 nan 0.000 0.453 242 T N -2.013 112.847 114.554 0.510 0.000 2.936 242 T HA 0.550 4.884 4.350 -0.025 0.000 0.282 242 T C -2.470 172.517 174.700 0.480 0.000 1.003 242 T CA -2.143 60.174 62.100 0.362 0.000 1.005 242 T CB 1.933 70.908 68.868 0.178 0.000 1.097 242 T HN 0.410 nan 8.240 nan 0.000 0.532 243 P HA -0.061 nan 4.420 nan 0.000 0.217 243 P C 1.911 179.427 177.300 0.360 0.000 1.150 243 P CA 0.871 64.177 63.100 0.344 0.000 0.832 243 P CB -0.036 31.655 31.700 -0.016 0.000 0.787 244 S N -0.715 115.141 115.700 0.260 0.000 2.368 244 S HA -0.214 4.241 4.470 -0.025 0.000 0.225 244 S C 1.824 176.576 174.600 0.252 0.000 1.030 244 S CA 1.441 59.796 58.200 0.258 0.000 0.999 244 S CB -0.713 62.537 63.200 0.085 0.000 0.844 244 S HN 0.168 nan 8.310 nan 0.000 0.459 245 E N 0.266 120.578 120.200 0.188 0.000 2.031 245 E HA -0.151 4.184 4.350 -0.025 0.000 0.193 245 E C 2.101 178.702 176.600 0.001 0.000 0.994 245 E CA 1.331 57.795 56.400 0.107 0.000 0.800 245 E CB -0.322 29.459 29.700 0.135 0.000 0.752 245 E HN 0.374 nan 8.360 nan 0.000 0.447 246 L N 0.755 121.937 121.223 -0.068 0.000 2.042 246 L HA -0.225 4.100 4.340 -0.025 0.000 0.210 246 L C 2.252 179.067 176.870 -0.092 0.000 1.076 246 L CA 1.736 56.400 54.840 -0.294 0.000 0.749 246 L CB -0.745 41.061 42.059 -0.423 0.000 0.893 246 L HN 0.178 nan 8.230 nan 0.000 0.432 247 Y N 0.444 120.747 120.300 0.004 0.000 2.070 247 Y HA -0.303 4.232 4.550 -0.026 0.000 0.280 247 Y C 2.887 178.822 175.900 0.059 0.000 1.148 247 Y CA 2.381 60.531 58.100 0.082 0.000 1.125 247 Y CB -1.065 37.444 38.460 0.082 0.000 0.975 247 Y HN 0.444 nan 8.280 nan 0.000 0.492 248 S N -0.137 115.431 115.700 -0.219 0.000 2.383 248 S HA -0.244 4.211 4.470 -0.025 0.000 0.229 248 S C 1.925 176.387 174.600 -0.229 0.000 1.030 248 S CA 1.619 59.636 58.200 -0.306 0.000 1.002 248 S CB -0.581 62.581 63.200 -0.063 0.000 0.829 248 S HN 0.595 nan 8.310 nan 0.000 0.467 249 K N 0.661 120.959 120.400 -0.169 0.000 2.103 249 K HA 0.194 4.499 4.320 -0.025 0.000 0.204 249 K C 2.058 178.564 176.600 -0.157 0.000 1.052 249 K CA 1.352 57.549 56.287 -0.151 0.000 0.945 249 K CB -0.320 32.083 32.500 -0.163 0.000 0.722 249 K HN 0.432 nan 8.250 nan 0.000 0.443 250 I N 1.098 121.555 120.570 -0.189 0.000 2.353 250 I HA -0.239 3.916 4.170 -0.025 0.000 0.248 250 I C 2.408 178.442 176.117 -0.138 0.000 1.119 250 I CA 1.001 62.195 61.300 -0.177 0.000 1.417 250 I CB -0.083 37.757 38.000 -0.266 0.000 1.078 250 I HN 0.111 nan 8.210 nan 0.000 0.421 251 K N 1.225 121.509 120.400 -0.194 0.000 2.147 251 K HA -0.206 4.099 4.320 -0.025 0.000 0.205 251 K C 1.813 178.346 176.600 -0.112 0.000 1.049 251 K CA 1.375 57.557 56.287 -0.175 0.000 0.936 251 K CB 0.047 32.303 32.500 -0.408 0.000 0.722 251 K HN 0.337 nan 8.250 nan 0.000 0.446 252 E N -0.380 119.750 120.200 -0.116 0.000 2.204 252 E HA -0.189 4.146 4.350 -0.025 0.000 0.195 252 E C 1.888 178.451 176.600 -0.062 0.000 0.990 252 E CA 1.009 57.361 56.400 -0.079 0.000 0.821 252 E CB 0.165 29.819 29.700 -0.076 0.000 0.750 252 E HN 0.165 nan 8.360 nan 0.000 0.477 253 R N -0.235 120.225 120.500 -0.067 0.000 2.123 253 R HA 0.235 4.560 4.340 -0.025 0.000 0.209 253 R C 0.623 176.894 176.300 -0.048 0.000 1.078 253 R CA 0.577 56.643 56.100 -0.056 0.000 1.028 253 R CB 0.625 30.889 30.300 -0.060 0.000 0.939 253 R HN -0.000 nan 8.270 nan 0.000 0.463 254 I N 2.719 123.261 120.570 -0.047 0.000 2.621 254 I HA 0.214 4.369 4.170 -0.025 0.000 0.276 254 I C -1.786 174.351 176.117 0.035 0.000 1.118 254 I CA -1.738 59.551 61.300 -0.018 0.000 1.159 254 I CB 2.083 40.048 38.000 -0.058 0.000 1.357 254 I HN -0.030 nan 8.210 nan 0.000 0.513 255 P HA -0.161 nan 4.420 nan 0.000 0.221 255 P C 0.821 178.166 177.300 0.075 0.000 1.145 255 P CA 1.404 64.521 63.100 0.028 0.000 0.795 255 P CB 0.438 32.143 31.700 0.008 0.000 0.775 256 E N -0.912 119.347 120.200 0.098 0.000 2.274 256 E HA -0.026 4.309 4.350 -0.025 0.000 0.194 256 E C 0.685 177.408 176.600 0.206 0.000 0.996 256 E CA -0.022 56.450 56.400 0.120 0.000 0.840 256 E CB -0.917 28.844 29.700 0.101 0.000 0.772 256 E HN 0.211 nan 8.360 nan 0.000 0.491 257 F N 2.317 122.302 119.950 0.058 0.000 2.629 257 F HA -0.017 4.495 4.527 -0.025 0.000 0.377 257 F C 0.482 176.426 175.800 0.240 0.000 1.101 257 F CA 0.006 58.079 58.000 0.122 0.000 1.301 257 F CB 0.356 39.401 39.000 0.074 0.000 1.062 257 F HN -0.169 nan 8.300 nan 0.000 0.583 258 E N 6.303 126.360 120.200 -0.239 0.000 2.312 258 E HA 0.531 4.866 4.350 -0.025 0.000 0.267 258 E C -1.057 175.127 176.600 -0.693 0.000 0.894 258 E CA -0.808 55.410 56.400 -0.305 0.000 0.773 258 E CB 2.876 32.505 29.700 -0.118 0.000 1.241 258 E HN 0.701 nan 8.360 nan 0.000 0.432 259 I N 0.773 120.892 120.570 -0.753 0.000 2.802 259 I HA 0.267 4.422 4.170 -0.025 0.000 0.298 259 I C -1.371 174.312 176.117 -0.723 0.000 1.176 259 I CA -0.541 60.252 61.300 -0.845 0.000 1.025 259 I CB 2.010 39.277 38.000 -1.222 0.000 1.243 259 I HN 0.574 nan 8.210 nan 0.000 0.424 260 E N 5.259 125.025 120.200 -0.724 0.000 2.343 260 E HA 0.426 4.761 4.350 -0.025 0.000 0.270 260 E C -2.146 174.008 176.600 -0.743 0.000 0.895 260 E CA -0.708 55.361 56.400 -0.552 0.000 0.767 260 E CB 1.966 31.478 29.700 -0.313 0.000 1.248 260 E HN 0.469 nan 8.360 nan 0.000 0.440 261 Y N 1.263 121.422 120.300 -0.235 0.000 2.334 261 Y HA 0.384 4.919 4.550 -0.026 0.000 0.336 261 Y C -0.242 175.561 175.900 -0.161 0.000 0.960 261 Y CA -0.813 57.158 58.100 -0.215 0.000 1.164 261 Y CB 1.904 40.250 38.460 -0.190 0.000 1.155 261 Y HN 0.369 nan 8.280 nan 0.000 0.478 262 K N 3.926 124.293 120.400 -0.055 0.000 2.753 262 K HA 0.140 4.444 4.320 -0.025 0.000 0.185 262 K C -0.666 175.936 176.600 0.004 0.000 1.071 262 K CA -0.590 55.678 56.287 -0.032 0.000 0.999 262 K CB 0.802 33.263 32.500 -0.065 0.000 1.244 262 K HN 0.638 nan 8.250 nan 0.000 0.594 263 E N 1.923 122.134 120.200 0.019 0.000 2.413 263 E HA 0.006 4.341 4.350 -0.025 0.000 0.263 263 E C -0.302 176.319 176.600 0.036 0.000 1.015 263 E CA 0.152 56.569 56.400 0.028 0.000 0.916 263 E CB 0.790 30.488 29.700 -0.003 0.000 0.947 263 E HN 0.446 nan 8.360 nan 0.000 0.440 264 D N 0.784 121.209 120.400 0.041 0.000 2.846 264 D HA 0.134 4.759 4.640 -0.025 0.000 0.273 264 D C 0.991 177.311 176.300 0.034 0.000 1.145 264 D CA -0.804 53.239 54.000 0.073 0.000 1.091 264 D CB -0.659 40.222 40.800 0.134 0.000 1.364 264 D HN 0.392 nan 8.370 nan 0.000 0.613 265 F N -0.255 119.673 119.950 -0.037 0.000 2.225 265 F HA -0.054 4.457 4.527 -0.026 0.000 0.302 265 F C 1.876 177.642 175.800 -0.055 0.000 1.068 265 F CA 0.849 58.822 58.000 -0.045 0.000 1.327 265 F CB -0.363 38.610 39.000 -0.046 0.000 1.043 265 F HN 0.014 nan 8.300 nan 0.000 0.506 266 R N 0.338 120.227 120.500 -1.017 0.000 2.148 266 R HA -0.136 4.189 4.340 -0.025 0.000 0.227 266 R C 1.654 177.757 176.300 -0.329 0.000 1.103 266 R CA 1.443 57.081 56.100 -0.770 0.000 0.983 266 R CB -0.587 29.282 30.300 -0.719 0.000 0.874 266 R HN 0.396 nan 8.270 nan 0.000 0.451 267 D N 0.685 120.967 120.400 -0.197 0.000 2.183 267 D HA -0.086 4.539 4.640 -0.025 0.000 0.203 267 D C 1.391 177.596 176.300 -0.159 0.000 0.969 267 D CA 1.069 54.986 54.000 -0.138 0.000 0.842 267 D CB 0.279 41.031 40.800 -0.079 0.000 0.957 267 D HN 0.038 nan 8.370 nan 0.000 0.484 268 K N -0.144 120.176 120.400 -0.133 0.000 2.148 268 K HA -0.041 4.264 4.320 -0.025 0.000 0.204 268 K C 2.150 178.642 176.600 -0.180 0.000 1.050 268 K CA 0.679 56.905 56.287 -0.102 0.000 0.942 268 K CB 0.084 32.569 32.500 -0.024 0.000 0.724 268 K HN 0.286 nan 8.250 nan 0.000 0.446 269 I N 1.075 121.484 120.570 -0.269 0.000 2.163 269 I HA -0.263 3.892 4.170 -0.025 0.000 0.240 269 I C 2.533 178.131 176.117 -0.866 0.000 1.081 269 I CA 1.149 62.180 61.300 -0.449 0.000 1.353 269 I CB -0.436 37.300 38.000 -0.440 0.000 1.054 269 I HN 0.120 nan 8.210 nan 0.000 0.407 270 A N 0.747 123.111 122.820 -0.759 0.000 1.978 270 A HA -0.166 4.139 4.320 -0.025 0.000 0.220 270 A C 2.474 179.857 177.584 -0.335 0.000 1.170 270 A CA 1.789 53.419 52.037 -0.678 0.000 0.636 270 A CB -0.763 18.068 19.000 -0.281 0.000 0.810 270 A HN 0.465 nan 8.150 nan 0.000 0.448 271 A N -0.297 122.382 122.820 -0.234 0.000 2.070 271 A HA -0.048 4.256 4.320 -0.025 0.000 0.220 271 A C 2.241 179.796 177.584 -0.048 0.000 1.159 271 A CA 2.123 54.102 52.037 -0.098 0.000 0.656 271 A CB -1.119 17.835 19.000 -0.078 0.000 0.800 271 A HN 0.790 nan 8.150 nan 0.000 0.453 272 T N -4.741 109.746 114.554 -0.111 0.000 3.113 272 T HA 0.060 4.395 4.350 -0.025 0.000 0.256 272 T C 0.282 175.156 174.700 0.290 0.000 1.131 272 T CA -0.239 61.891 62.100 0.049 0.000 1.074 272 T CB -0.265 68.636 68.868 0.054 0.000 0.944 272 T HN 0.375 nan 8.240 nan 0.000 0.516 273 W N 2.618 123.984 121.300 0.110 0.000 2.415 273 W HA 0.544 5.189 4.660 -0.025 0.000 0.355 273 W C -2.482 174.090 176.519 0.090 0.000 1.161 273 W CA -3.313 54.119 57.345 0.146 0.000 1.315 273 W CB -0.007 29.555 29.460 0.170 0.000 1.261 273 W HN -0.083 nan 8.180 nan 0.000 0.636 274 P HA 0.146 nan 4.420 nan 0.000 0.276 274 P C 0.008 177.388 177.300 0.134 0.000 1.244 274 P CA 0.131 63.295 63.100 0.107 0.000 0.801 274 P CB 1.581 33.232 31.700 -0.082 0.000 1.006 275 E N 0.126 120.375 120.200 0.082 0.000 2.122 275 E HA 0.009 4.344 4.350 -0.025 0.000 0.190 275 E C 0.460 177.101 176.600 0.068 0.000 0.977 275 E CA 0.774 57.224 56.400 0.084 0.000 0.820 275 E CB 0.108 29.849 29.700 0.067 0.000 0.770 275 E HN 0.557 nan 8.360 nan 0.000 0.462 276 S N -0.071 115.654 115.700 0.042 0.000 2.564 276 S HA 0.599 5.053 4.470 -0.025 0.000 0.274 276 S C -0.767 173.839 174.600 0.009 0.000 1.124 276 S CA -1.057 57.167 58.200 0.040 0.000 0.869 276 S CB 1.552 64.782 63.200 0.049 0.000 1.105 276 S HN 0.031 nan 8.310 nan 0.000 0.472 277 L N 1.483 122.720 121.223 0.022 0.000 2.333 277 L HA 0.625 4.950 4.340 -0.025 0.000 0.269 277 L C -0.707 176.175 176.870 0.019 0.000 1.010 277 L CA -0.887 53.956 54.840 0.005 0.000 0.818 277 L CB 1.558 43.637 42.059 0.034 0.000 1.306 277 L HN 0.740 nan 8.230 nan 0.000 0.430 278 D N 0.641 121.045 120.400 0.006 0.000 2.329 278 D HA 0.161 4.785 4.640 -0.025 0.000 0.232 278 D C 0.158 176.474 176.300 0.025 0.000 1.088 278 D CA -0.228 53.783 54.000 0.019 0.000 0.835 278 D CB 1.712 42.515 40.800 0.004 0.000 1.078 278 D HN 0.566 nan 8.370 nan 0.000 0.495 279 S N 1.663 117.391 115.700 0.046 0.000 2.574 279 S HA 0.077 4.532 4.470 -0.025 0.000 0.242 279 S C 1.420 176.042 174.600 0.037 0.000 0.982 279 S CA -0.478 57.739 58.200 0.028 0.000 0.977 279 S CB 0.343 63.573 63.200 0.051 0.000 0.814 279 S HN 0.260 nan 8.310 nan 0.000 0.464 280 S N 2.738 118.456 115.700 0.032 0.000 2.374 280 S HA -0.174 4.280 4.470 -0.025 0.000 0.227 280 S C 1.726 176.322 174.600 -0.006 0.000 1.037 280 S CA 1.811 60.020 58.200 0.015 0.000 1.024 280 S CB -0.302 62.907 63.200 0.015 0.000 0.861 280 S HN 0.745 nan 8.310 nan 0.000 0.456 281 E N 1.234 121.447 120.200 0.021 0.000 2.085 281 E HA -0.120 4.215 4.350 -0.025 0.000 0.194 281 E C 2.315 178.926 176.600 0.017 0.000 0.994 281 E CA 1.119 57.562 56.400 0.071 0.000 0.801 281 E CB -0.269 29.508 29.700 0.127 0.000 0.743 281 E HN 0.539 nan 8.360 nan 0.000 0.453 282 A N 0.601 123.343 122.820 -0.129 0.000 1.930 282 A HA -0.135 4.170 4.320 -0.025 0.000 0.217 282 A C 2.284 179.283 177.584 -0.974 0.000 1.175 282 A CA 1.473 53.037 52.037 -0.789 0.000 0.627 282 A CB -0.250 18.253 19.000 -0.829 0.000 0.815 282 A HN 0.114 nan 8.150 nan 0.000 0.443 283 S N 0.466 115.945 115.700 -0.368 0.000 2.395 283 S HA -0.097 4.357 4.470 -0.025 0.000 0.225 283 S C 1.848 176.333 174.600 -0.191 0.000 1.027 283 S CA 0.984 59.039 58.200 -0.241 0.000 0.965 283 S CB -0.346 62.807 63.200 -0.078 0.000 0.812 283 S HN 0.647 nan 8.310 nan 0.000 0.482 284 N N 1.460 120.082 118.700 -0.129 0.000 2.142 284 N HA -0.054 4.671 4.740 -0.025 0.000 0.186 284 N C 1.615 177.104 175.510 -0.035 0.000 1.023 284 N CA 1.012 54.029 53.050 -0.054 0.000 0.852 284 N CB -0.196 38.284 38.487 -0.011 0.000 0.998 284 N HN 0.561 nan 8.380 nan 0.000 0.424 285 E N -0.329 119.840 120.200 -0.052 0.000 2.076 285 E HA -0.045 4.289 4.350 -0.025 0.000 0.190 285 E C 0.864 177.540 176.600 0.127 0.000 0.979 285 E CA 0.699 57.142 56.400 0.070 0.000 0.807 285 E CB 0.035 29.878 29.700 0.238 0.000 0.761 285 E HN 0.588 nan 8.360 nan 0.000 0.454 286 W N -0.773 120.495 121.300 -0.053 0.000 2.075 286 W HA 0.505 5.151 4.660 -0.023 0.000 0.332 286 W C 0.370 176.893 176.519 0.007 0.000 0.905 286 W CA -0.251 57.065 57.345 -0.048 0.000 2.126 286 W CB -0.516 28.872 29.460 -0.120 0.000 1.143 286 W HN 0.161 nan 8.180 nan 0.000 0.542 287 G N 2.452 111.206 108.800 -0.077 0.000 2.233 287 G HA2 -0.397 3.548 3.960 -0.025 0.000 0.270 287 G HA3 -0.397 3.548 3.960 -0.025 0.000 0.270 287 G C -0.020 174.821 174.900 -0.098 0.000 1.011 287 G CA 0.374 45.436 45.100 -0.063 0.000 0.762 287 G HN 0.468 nan 8.290 nan 0.000 0.511 288 F N 2.087 121.716 119.950 -0.534 0.000 2.637 288 F HA 0.385 4.897 4.527 -0.025 0.000 0.372 288 F C 0.652 176.342 175.800 -0.183 0.000 1.107 288 F CA 0.316 58.044 58.000 -0.454 0.000 1.325 288 F CB 0.584 39.009 39.000 -0.959 0.000 1.016 288 F HN 0.865 nan 8.300 nan 0.000 0.593 289 S N 6.304 121.422 115.700 -0.970 0.000 2.565 289 S HA 0.703 5.158 4.470 -0.025 0.000 0.269 289 S C -1.516 172.678 174.600 -0.677 0.000 1.153 289 S CA -1.221 56.485 58.200 -0.825 0.000 0.835 289 S CB 1.469 64.475 63.200 -0.322 0.000 1.122 289 S HN 0.615 nan 8.310 nan 0.000 0.462 290 I N 1.944 122.255 120.570 -0.430 0.000 2.493 290 I HA 0.439 4.594 4.170 -0.025 0.000 0.298 290 I C 1.016 177.127 176.117 -0.010 0.000 0.998 290 I CA -0.520 60.692 61.300 -0.147 0.000 1.137 290 I CB 1.600 39.557 38.000 -0.071 0.000 1.310 290 I HN 1.147 nan 8.210 nan 0.000 0.445 291 E N 4.030 124.302 120.200 0.120 0.000 2.601 291 E HA 0.094 4.429 4.350 -0.025 0.000 0.219 291 E C -0.949 175.643 176.600 -0.014 0.000 0.964 291 E CA -0.040 56.393 56.400 0.054 0.000 1.050 291 E CB 0.429 30.155 29.700 0.044 0.000 1.068 291 E HN 0.459 nan 8.360 nan 0.000 0.496 292 Y N 3.039 123.426 120.300 0.146 0.000 2.555 292 Y HA 0.212 4.747 4.550 -0.025 0.000 0.326 292 Y C -0.330 175.740 175.900 0.283 0.000 0.984 292 Y CA -1.639 56.590 58.100 0.216 0.000 1.298 292 Y CB 0.720 39.383 38.460 0.339 0.000 1.094 292 Y HN 0.095 nan 8.280 nan 0.000 0.500 293 D N 0.318 120.897 120.400 0.297 0.000 2.380 293 D HA 0.003 4.627 4.640 -0.025 0.000 0.254 293 D C 1.269 177.716 176.300 0.245 0.000 1.288 293 D CA -0.484 53.720 54.000 0.340 0.000 1.008 293 D CB 0.714 41.619 40.800 0.175 0.000 1.099 293 D HN 0.314 nan 8.370 nan 0.000 0.537 294 L N 0.038 121.232 121.223 -0.048 0.000 1.970 294 L HA -0.158 4.167 4.340 -0.025 0.000 0.212 294 L C 1.456 178.216 176.870 -0.184 0.000 1.071 294 L CA 2.047 56.630 54.840 -0.428 0.000 0.751 294 L CB -1.122 40.624 42.059 -0.522 0.000 0.889 294 L HN 0.379 nan 8.230 nan 0.000 0.432 295 D N -0.614 119.725 120.400 -0.101 0.000 2.133 295 D HA -0.271 4.354 4.640 -0.025 0.000 0.192 295 D C 2.363 178.632 176.300 -0.052 0.000 1.001 295 D CA 1.655 55.612 54.000 -0.071 0.000 0.844 295 D CB -0.193 40.581 40.800 -0.043 0.000 0.944 295 D HN 0.325 nan 8.370 nan 0.000 0.447 296 R N -0.093 120.401 120.500 -0.009 0.000 2.096 296 R HA -0.122 4.203 4.340 -0.025 0.000 0.235 296 R C 2.181 178.498 176.300 0.028 0.000 1.127 296 R CA 1.864 57.984 56.100 0.032 0.000 0.968 296 R CB -0.197 30.137 30.300 0.056 0.000 0.861 296 R HN 0.348 nan 8.270 nan 0.000 0.440 297 T N -1.649 112.865 114.554 -0.066 0.000 2.942 297 T HA -0.008 4.327 4.350 -0.025 0.000 0.265 297 T C 1.979 176.422 174.700 -0.429 0.000 1.062 297 T CA 0.896 62.715 62.100 -0.469 0.000 1.139 297 T CB -0.208 68.365 68.868 -0.491 0.000 0.883 297 T HN 0.183 nan 8.240 nan 0.000 0.468 298 I N 1.769 122.224 120.570 -0.192 0.000 2.142 298 I HA -0.146 4.009 4.170 -0.025 0.000 0.240 298 I C 2.500 178.571 176.117 -0.076 0.000 1.078 298 I CA 1.720 62.996 61.300 -0.041 0.000 1.343 298 I CB -0.384 37.613 38.000 -0.004 0.000 1.046 298 I HN 0.193 nan 8.210 nan 0.000 0.405 299 D N 0.563 120.913 120.400 -0.083 0.000 2.097 299 D HA -0.228 4.397 4.640 -0.025 0.000 0.195 299 D C 1.745 177.972 176.300 -0.123 0.000 0.989 299 D CA 1.525 55.475 54.000 -0.083 0.000 0.827 299 D CB -0.466 40.297 40.800 -0.063 0.000 0.966 299 D HN 0.310 nan 8.370 nan 0.000 0.456 300 D N -0.714 119.623 120.400 -0.105 0.000 2.123 300 D HA -0.132 4.492 4.640 -0.025 0.000 0.196 300 D C 2.037 178.268 176.300 -0.114 0.000 0.992 300 D CA 0.863 54.837 54.000 -0.043 0.000 0.833 300 D CB 0.098 41.007 40.800 0.181 0.000 0.954 300 D HN -0.063 nan 8.370 nan 0.000 0.455 301 M N -0.070 119.358 119.600 -0.288 0.000 2.086 301 M HA -0.088 4.377 4.480 -0.025 0.000 0.261 301 M C 2.349 178.427 176.300 -0.369 0.000 1.067 301 M CA 1.052 56.081 55.300 -0.451 0.000 1.116 301 M CB -0.816 31.051 32.600 -1.221 0.000 1.348 301 M HN 0.207 nan 8.290 nan 0.000 0.407 302 I N 0.140 120.560 120.570 -0.250 0.000 2.163 302 I HA -0.343 3.812 4.170 -0.025 0.000 0.243 302 I C 2.295 178.298 176.117 -0.191 0.000 1.085 302 I CA 1.575 62.801 61.300 -0.125 0.000 1.347 302 I CB -0.648 37.318 38.000 -0.057 0.000 1.044 302 I HN 0.292 nan 8.210 nan 0.000 0.408 303 D N 0.580 120.835 120.400 -0.241 0.000 2.103 303 D HA -0.253 4.372 4.640 -0.025 0.000 0.190 303 D C 2.189 178.253 176.300 -0.393 0.000 0.997 303 D CA 1.831 55.640 54.000 -0.318 0.000 0.833 303 D CB -0.223 40.339 40.800 -0.398 0.000 0.961 303 D HN 0.366 nan 8.370 nan 0.000 0.447 304 H N -0.457 118.388 119.070 -0.375 0.000 2.389 304 H HA -0.035 4.506 4.556 -0.025 0.000 0.299 304 H C 2.161 177.266 175.328 -0.373 0.000 1.081 304 H CA 0.699 56.438 56.048 -0.516 0.000 1.345 304 H CB 0.117 29.148 29.762 -1.219 0.000 1.393 304 H HN 0.251 nan 8.280 nan 0.000 0.520 305 I N 1.006 121.438 120.570 -0.230 0.000 2.439 305 I HA -0.169 3.986 4.170 -0.025 0.000 0.251 305 I C 2.553 178.524 176.117 -0.244 0.000 1.139 305 I CA 0.922 62.059 61.300 -0.273 0.000 1.438 305 I CB -0.856 36.952 38.000 -0.321 0.000 1.085 305 I HN 0.202 nan 8.210 nan 0.000 0.427 306 S N 0.818 116.402 115.700 -0.193 0.000 2.357 306 S HA -0.212 4.243 4.470 -0.025 0.000 0.221 306 S C 1.848 176.371 174.600 -0.129 0.000 1.031 306 S CA 1.069 59.178 58.200 -0.152 0.000 0.982 306 S CB -0.688 62.432 63.200 -0.133 0.000 0.853 306 S HN 0.590 nan 8.310 nan 0.000 0.458 307 E N 2.732 122.852 120.200 -0.133 0.000 2.265 307 E HA -0.218 4.116 4.350 -0.025 0.000 0.196 307 E C 1.562 178.118 176.600 -0.074 0.000 0.996 307 E CA 1.323 57.662 56.400 -0.101 0.000 0.832 307 E CB -0.217 29.417 29.700 -0.109 0.000 0.756 307 E HN 0.841 nan 8.360 nan 0.000 0.491 308 K N -0.020 120.330 120.400 -0.084 0.000 2.440 308 K HA 0.289 4.594 4.320 -0.025 0.000 0.206 308 K C 0.317 176.874 176.600 -0.072 0.000 1.025 308 K CA -0.302 55.951 56.287 -0.056 0.000 1.135 308 K CB 0.444 32.928 32.500 -0.028 0.000 0.856 308 K HN 0.082 nan 8.250 nan 0.000 0.502 309 L N 0.000 121.167 121.223 -0.093 0.000 2.949 309 L HA 0.000 4.325 4.340 -0.025 0.000 0.249 309 L CA 0.000 54.788 54.840 -0.086 0.000 0.813 309 L CB 0.000 41.978 42.059 -0.135 0.000 0.961 309 L HN 0.000 nan 8.230 nan 0.000 0.502