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_A 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 MIDHISEKLG IEGKH 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 0.000 176.293 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.620 32.600 0.033 0.000 1.302 2 I N 4.546 125.097 120.570 -0.033 0.000 2.404 2 I HA 0.600 4.769 4.170 -0.003 0.000 0.293 2 I C -1.112 174.983 176.117 -0.036 0.000 0.992 2 I CA -1.121 60.162 61.300 -0.028 0.000 1.149 2 I CB 1.838 39.804 38.000 -0.057 0.000 1.315 2 I HN 0.677 nan 8.210 nan 0.000 0.446 3 L N 8.445 129.662 121.223 -0.010 0.000 2.305 3 L HA 0.616 4.954 4.340 -0.003 0.000 0.284 3 L C -0.740 176.143 176.870 0.021 0.000 1.013 3 L CA -0.425 54.393 54.840 -0.037 0.000 0.819 3 L CB 1.657 43.690 42.059 -0.043 0.000 1.227 3 L HN 0.430 nan 8.230 nan 0.000 0.417 4 V N 4.420 124.328 119.914 -0.010 0.000 2.417 4 V HA 0.593 4.711 4.120 -0.003 0.000 0.291 4 V C -0.110 175.994 176.094 0.016 0.000 1.024 4 V CA 0.053 62.375 62.300 0.036 0.000 0.861 4 V CB 1.617 33.430 31.823 -0.017 0.000 0.985 4 V HN 0.907 nan 8.190 nan 0.000 0.436 5 T N 5.152 119.748 114.554 0.071 0.000 2.875 5 T HA 0.598 4.946 4.350 -0.003 0.000 0.284 5 T C 0.830 175.564 174.700 0.057 0.000 0.995 5 T CA 0.888 63.036 62.100 0.081 0.000 1.060 5 T CB 0.938 69.939 68.868 0.222 0.000 0.967 5 T HN 2.128 nan 8.240 nan 0.000 0.476 6 G N 2.411 111.239 108.800 0.046 0.000 2.295 6 G HA2 -0.295 3.663 3.960 -0.003 0.000 0.287 6 G HA3 -0.295 3.663 3.960 -0.003 0.000 0.287 6 G C 1.025 175.951 174.900 0.043 0.000 1.055 6 G CA 0.673 45.797 45.100 0.040 0.000 0.922 6 G HN 0.976 nan 8.290 nan 0.000 0.503 7 S N -1.449 114.289 115.700 0.065 0.000 2.474 7 S HA 0.064 4.532 4.470 -0.003 0.000 0.235 7 S C 2.002 176.642 174.600 0.067 0.000 0.997 7 S CA 1.529 59.769 58.200 0.066 0.000 0.949 7 S CB 0.080 63.338 63.200 0.097 0.000 0.766 7 S HN 0.594 nan 8.310 nan 0.000 0.517 8 S N 1.220 116.971 115.700 0.085 0.000 2.631 8 S HA 0.373 4.841 4.470 -0.003 0.000 0.217 8 S C 1.066 175.670 174.600 0.007 0.000 0.958 8 S CA 0.039 58.263 58.200 0.041 0.000 0.920 8 S CB -0.086 63.142 63.200 0.048 0.000 0.776 8 S HN 0.758 nan 8.310 nan 0.000 0.517 9 G N 0.540 109.342 108.800 0.003 0.000 2.557 9 G HA2 0.245 4.204 3.960 -0.003 0.000 0.292 9 G HA3 0.245 4.204 3.960 -0.003 0.000 0.292 9 G C 0.471 175.348 174.900 -0.039 0.000 1.237 9 G CA -0.451 44.640 45.100 -0.014 0.000 0.978 9 G HN 0.253 nan 8.290 nan 0.000 0.498 10 Q N -0.981 118.790 119.800 -0.048 0.000 2.062 10 Q HA -0.193 4.145 4.340 -0.003 0.000 0.209 10 Q C 2.384 178.316 176.000 -0.114 0.000 0.996 10 Q CA 1.866 57.623 55.803 -0.078 0.000 0.859 10 Q CB -0.209 28.486 28.738 -0.073 0.000 0.920 10 Q HN 0.643 nan 8.270 nan 0.000 0.415 11 I N -0.206 120.299 120.570 -0.107 0.000 2.233 11 I HA -0.155 4.013 4.170 -0.003 0.000 0.243 11 I C 2.414 178.470 176.117 -0.102 0.000 1.093 11 I CA 0.952 62.173 61.300 -0.131 0.000 1.380 11 I CB -0.698 37.249 38.000 -0.089 0.000 1.067 11 I HN 0.374 nan 8.210 nan 0.000 0.413 12 G N 0.337 109.102 108.800 -0.059 0.000 2.446 12 G HA2 -0.344 3.615 3.960 -0.003 0.000 0.217 12 G HA3 -0.344 3.615 3.960 -0.003 0.000 0.217 12 G C 1.763 176.631 174.900 -0.054 0.000 1.168 12 G CA 1.576 46.650 45.100 -0.043 0.000 0.771 12 G HN 0.407 nan 8.290 nan 0.000 0.551 13 T N -0.650 113.868 114.554 -0.060 0.000 2.977 13 T HA -0.021 4.327 4.350 -0.003 0.000 0.271 13 T C 1.956 176.601 174.700 -0.093 0.000 1.105 13 T CA 1.972 64.033 62.100 -0.066 0.000 1.116 13 T CB -0.174 68.653 68.868 -0.068 0.000 0.878 13 T HN 0.504 nan 8.240 nan 0.000 0.509 14 E N -0.711 119.413 120.200 -0.127 0.000 2.413 14 E HA 0.202 4.550 4.350 -0.003 0.000 0.203 14 E C 1.766 178.294 176.600 -0.120 0.000 0.957 14 E CA -0.006 56.302 56.400 -0.154 0.000 0.950 14 E CB 0.078 29.628 29.700 -0.249 0.000 0.957 14 E HN 0.328 nan 8.360 nan 0.000 0.497 15 L N 0.973 122.121 121.223 -0.125 0.000 2.109 15 L HA -0.083 4.255 4.340 -0.003 0.000 0.207 15 L C 2.053 178.880 176.870 -0.072 0.000 1.086 15 L CA 1.229 55.997 54.840 -0.120 0.000 0.760 15 L CB -0.207 41.759 42.059 -0.155 0.000 0.910 15 L HN -0.093 nan 8.230 nan 0.000 0.437 16 V N 0.806 120.678 119.914 -0.070 0.000 2.233 16 V HA -0.213 3.906 4.120 -0.003 0.000 0.247 16 V C -0.045 176.033 176.094 -0.027 0.000 1.050 16 V CA 2.448 64.716 62.300 -0.054 0.000 1.010 16 V CB -1.794 30.012 31.823 -0.029 0.000 0.637 16 V HN 0.360 nan 8.190 nan 0.000 0.444 17 P HA -0.173 nan 4.420 nan 0.000 0.217 17 P C 1.528 178.829 177.300 0.002 0.000 1.150 17 P CA 1.381 64.473 63.100 -0.013 0.000 0.832 17 P CB -0.114 31.575 31.700 -0.019 0.000 0.787 18 Y N -0.016 120.217 120.300 -0.112 0.000 2.145 18 Y HA -0.192 4.357 4.550 -0.003 0.000 0.286 18 Y C 2.032 177.861 175.900 -0.118 0.000 1.145 18 Y CA 1.413 59.444 58.100 -0.115 0.000 1.148 18 Y CB -0.975 37.409 38.460 -0.126 0.000 0.981 18 Y HN -0.222 nan 8.280 nan 0.000 0.507 19 L N -0.014 121.225 121.223 0.026 0.000 2.046 19 L HA -0.134 4.204 4.340 -0.003 0.000 0.208 19 L C 2.622 179.490 176.870 -0.003 0.000 1.077 19 L CA 1.928 56.770 54.840 0.003 0.000 0.747 19 L CB -1.675 40.345 42.059 -0.065 0.000 0.896 19 L HN 0.340 nan 8.230 nan 0.000 0.432 20 A N -1.028 121.774 122.820 -0.030 0.000 1.902 20 A HA -0.259 4.059 4.320 -0.003 0.000 0.217 20 A C 2.328 179.867 177.584 -0.075 0.000 1.181 20 A CA 1.776 53.798 52.037 -0.025 0.000 0.623 20 A CB -0.581 18.403 19.000 -0.027 0.000 0.818 20 A HN 0.525 nan 8.150 nan 0.000 0.443 21 E N -0.461 119.656 120.200 -0.139 0.000 2.204 21 E HA -0.185 4.164 4.350 -0.003 0.000 0.194 21 E C 1.961 178.402 176.600 -0.265 0.000 0.989 21 E CA 1.299 57.591 56.400 -0.180 0.000 0.824 21 E CB -0.073 29.506 29.700 -0.202 0.000 0.756 21 E HN 0.643 nan 8.360 nan 0.000 0.477 22 K N -0.902 119.259 120.400 -0.399 0.000 2.166 22 K HA -0.052 4.266 4.320 -0.003 0.000 0.201 22 K C 0.730 176.936 176.600 -0.657 0.000 1.052 22 K CA 0.796 56.703 56.287 -0.634 0.000 0.969 22 K CB 0.236 32.155 32.500 -0.970 0.000 0.761 22 K HN 0.175 nan 8.250 nan 0.000 0.459 23 Y N -0.733 119.537 120.300 -0.050 0.000 2.527 23 Y HA 0.329 4.877 4.550 -0.003 0.000 0.247 23 Y C 0.197 176.087 175.900 -0.016 0.000 1.138 23 Y CA -0.193 57.899 58.100 -0.012 0.000 1.228 23 Y CB 1.844 40.316 38.460 0.021 0.000 1.252 23 Y HN 0.108 nan 8.280 nan 0.000 0.531 24 G N 1.269 110.109 108.800 0.067 0.000 3.067 24 G HA2 -0.169 3.789 3.960 -0.003 0.000 0.686 24 G HA3 -0.169 3.789 3.960 -0.003 0.000 0.686 24 G C 0.240 175.162 174.900 0.036 0.000 1.119 24 G CA -0.787 44.336 45.100 0.039 0.000 0.790 24 G HN -0.023 nan 8.290 nan 0.000 0.605 25 K N 1.413 121.820 120.400 0.011 0.000 2.160 25 K HA -0.138 4.180 4.320 -0.003 0.000 0.206 25 K C 2.250 178.854 176.600 0.007 0.000 1.047 25 K CA 1.777 58.067 56.287 0.004 0.000 0.930 25 K CB -0.081 32.419 32.500 -0.001 0.000 0.720 25 K HN 0.660 nan 8.250 nan 0.000 0.450 26 K N 0.951 121.361 120.400 0.017 0.000 2.288 26 K HA -0.025 4.294 4.320 -0.003 0.000 0.201 26 K C 0.914 177.526 176.600 0.020 0.000 1.048 26 K CA 0.712 57.011 56.287 0.019 0.000 0.956 26 K CB 0.175 32.691 32.500 0.027 0.000 0.746 26 K HN 0.098 nan 8.250 nan 0.000 0.461 27 N N 0.398 119.116 118.700 0.029 0.000 2.268 27 N HA 0.039 4.777 4.740 -0.003 0.000 0.204 27 N C -1.029 174.480 175.510 -0.002 0.000 1.124 27 N CA 0.171 53.236 53.050 0.026 0.000 0.838 27 N CB 1.259 39.779 38.487 0.055 0.000 0.994 27 N HN -0.107 nan 8.380 nan 0.000 0.489 28 V N 2.226 122.128 119.914 -0.019 0.000 2.531 28 V HA 0.424 4.542 4.120 -0.003 0.000 0.301 28 V C -0.486 175.548 176.094 -0.099 0.000 1.034 28 V CA -0.688 61.582 62.300 -0.050 0.000 0.865 28 V CB 2.594 34.399 31.823 -0.029 0.000 0.995 28 V HN -0.042 nan 8.190 nan 0.000 0.424 29 I N 3.990 124.473 120.570 -0.145 0.000 2.418 29 I HA 0.657 4.826 4.170 -0.003 0.000 0.287 29 I C 0.404 176.414 176.117 -0.177 0.000 1.008 29 I CA -0.460 60.701 61.300 -0.233 0.000 1.104 29 I CB 1.592 39.344 38.000 -0.413 0.000 1.264 29 I HN 0.697 nan 8.210 nan 0.000 0.438 30 A N 5.344 128.080 122.820 -0.141 0.000 2.303 30 A HA 0.836 5.154 4.320 -0.003 0.000 0.317 30 A C 0.082 177.486 177.584 -0.300 0.000 1.149 30 A CA -0.282 51.704 52.037 -0.085 0.000 0.822 30 A CB 0.908 19.970 19.000 0.103 0.000 1.131 30 A HN 0.821 nan 8.150 nan 0.000 0.493 31 S N 0.897 116.436 115.700 -0.268 0.000 2.550 31 S HA 0.813 5.282 4.470 -0.003 0.000 0.270 31 S C -1.412 173.082 174.600 -0.176 0.000 1.145 31 S CA -0.576 57.334 58.200 -0.482 0.000 0.852 31 S CB 2.278 65.291 63.200 -0.312 0.000 1.119 31 S HN 0.894 nan 8.310 nan 0.000 0.465 32 D N -0.260 120.049 120.400 -0.151 0.000 2.808 32 D HA 0.205 4.843 4.640 -0.003 0.000 0.294 32 D C 0.310 176.693 176.300 0.137 0.000 1.278 32 D CA -0.261 53.800 54.000 0.101 0.000 0.756 32 D CB 1.120 42.084 40.800 0.273 0.000 1.271 32 D HN 0.728 nan 8.370 nan 0.000 0.425 33 I N -1.238 119.409 120.570 0.128 0.000 3.603 33 I HA 0.259 4.427 4.170 -0.003 0.000 0.297 33 I C 0.095 176.298 176.117 0.143 0.000 1.269 33 I CA 0.124 61.493 61.300 0.115 0.000 1.361 33 I CB 0.353 38.398 38.000 0.075 0.000 1.063 33 I HN -0.061 nan 8.210 nan 0.000 0.448 34 V N 2.451 122.465 119.914 0.167 0.000 2.407 34 V HA 0.287 4.406 4.120 -0.003 0.000 0.291 34 V C -0.247 175.903 176.094 0.093 0.000 1.018 34 V CA -0.469 61.895 62.300 0.106 0.000 0.842 34 V CB 1.438 33.292 31.823 0.052 0.000 0.996 34 V HN 0.320 nan 8.190 nan 0.000 0.426 35 Q N 4.969 124.729 119.800 -0.066 0.000 2.288 35 Q HA 0.518 4.856 4.340 -0.003 0.000 0.254 35 Q C -0.756 174.982 176.000 -0.437 0.000 0.932 35 Q CA -0.467 54.980 55.803 -0.593 0.000 0.902 35 Q CB 0.933 29.253 28.738 -0.697 0.000 1.203 35 Q HN 0.590 nan 8.270 nan 0.000 0.415 36 R N 2.321 122.502 120.500 -0.532 0.000 2.774 36 R HA 0.229 4.567 4.340 -0.003 0.000 0.272 36 R C -1.277 174.854 176.300 -0.283 0.000 1.000 36 R CA -0.840 55.090 56.100 -0.283 0.000 0.906 36 R CB 1.284 31.491 30.300 -0.154 0.000 1.227 36 R HN 0.852 nan 8.270 nan 0.000 0.468 37 D N 0.724 121.021 120.400 -0.172 0.000 2.531 37 D HA -0.031 4.608 4.640 -0.003 0.000 0.239 37 D C -0.087 176.155 176.300 -0.096 0.000 1.144 37 D CA 0.984 54.909 54.000 -0.125 0.000 0.869 37 D CB 0.888 41.641 40.800 -0.080 0.000 1.160 37 D HN 0.358 nan 8.370 nan 0.000 0.484 38 T N 1.846 116.358 114.554 -0.070 0.000 3.010 38 T HA 0.276 4.624 4.350 -0.003 0.000 0.257 38 T C 0.961 175.651 174.700 -0.017 0.000 1.020 38 T CA 0.272 62.357 62.100 -0.024 0.000 0.938 38 T CB 0.355 69.243 68.868 0.032 0.000 1.049 38 T HN 0.679 nan 8.240 nan 0.000 0.522 39 G N 1.267 110.053 108.800 -0.023 0.000 2.351 39 G HA2 0.081 4.039 3.960 -0.003 0.000 0.297 39 G HA3 0.081 4.039 3.960 -0.003 0.000 0.297 39 G C 1.064 175.959 174.900 -0.009 0.000 1.054 39 G CA 0.345 45.435 45.100 -0.017 0.000 1.123 39 G HN 1.090 nan 8.290 nan 0.000 0.512 40 G N -1.486 107.312 108.800 -0.003 0.000 2.317 40 G HA2 -0.176 3.783 3.960 -0.003 0.000 0.227 40 G HA3 -0.176 3.783 3.960 -0.003 0.000 0.227 40 G C 0.487 175.392 174.900 0.008 0.000 1.042 40 G CA 0.328 45.429 45.100 0.003 0.000 0.623 40 G HN 1.392 nan 8.290 nan 0.000 0.509 41 I N 2.026 122.601 120.570 0.008 0.000 2.588 41 I HA 0.412 4.580 4.170 -0.003 0.000 0.283 41 I C 0.823 176.956 176.117 0.027 0.000 1.119 41 I CA -0.507 60.798 61.300 0.008 0.000 1.419 41 I CB 1.162 39.163 38.000 0.003 0.000 1.394 41 I HN 0.245 nan 8.210 nan 0.000 0.562 42 K N 6.330 126.728 120.400 -0.003 0.000 2.484 42 K HA 0.107 4.426 4.320 -0.003 0.000 0.280 42 K C -1.128 175.481 176.600 0.015 0.000 1.013 42 K CA 0.578 56.861 56.287 -0.007 0.000 1.029 42 K CB 0.038 32.485 32.500 -0.089 0.000 0.902 42 K HN 0.409 nan 8.250 nan 0.000 0.481 43 F N 6.396 126.301 119.950 -0.076 0.000 2.520 43 F HA 0.546 5.070 4.527 -0.004 0.000 0.322 43 F C -0.772 174.997 175.800 -0.051 0.000 1.103 43 F CA -1.070 56.889 58.000 -0.067 0.000 0.926 43 F CB 0.986 39.961 39.000 -0.041 0.000 1.154 43 F HN 0.507 nan 8.300 nan 0.000 0.453 44 I N 1.748 121.776 120.570 -0.903 0.000 2.730 44 I HA 0.530 4.698 4.170 -0.003 0.000 0.298 44 I C -0.926 174.706 176.117 -0.808 0.000 1.089 44 I CA -0.818 60.153 61.300 -0.548 0.000 1.041 44 I CB 2.143 39.980 38.000 -0.270 0.000 1.235 44 I HN 0.411 nan 8.210 nan 0.000 0.423 45 T N 5.998 120.383 114.554 -0.282 0.000 2.761 45 T HA 0.518 4.866 4.350 -0.003 0.000 0.296 45 T C -0.538 174.094 174.700 -0.113 0.000 0.934 45 T CA 0.031 62.062 62.100 -0.115 0.000 1.091 45 T CB 0.600 69.509 68.868 0.068 0.000 0.896 45 T HN 0.450 nan 8.240 nan 0.000 0.515 46 L N 4.100 125.261 121.223 -0.103 0.000 2.482 46 L HA 0.461 4.800 4.340 -0.003 0.000 0.269 46 L C -1.343 175.521 176.870 -0.010 0.000 0.967 46 L CA -0.702 54.102 54.840 -0.060 0.000 0.851 46 L CB 1.928 43.931 42.059 -0.093 0.000 1.242 46 L HN 0.435 nan 8.230 nan 0.000 0.404 47 D N 3.748 124.154 120.400 0.010 0.000 2.396 47 D HA 0.191 4.830 4.640 -0.003 0.000 0.225 47 D C 0.921 177.239 176.300 0.029 0.000 1.121 47 D CA -0.162 53.855 54.000 0.029 0.000 0.853 47 D CB 1.532 42.351 40.800 0.033 0.000 1.043 47 D HN 0.384 nan 8.370 nan 0.000 0.500 48 V N 3.234 123.175 119.914 0.045 0.000 2.867 48 V HA -0.189 3.929 4.120 -0.003 0.000 0.260 48 V C 2.211 178.328 176.094 0.039 0.000 1.099 48 V CA 1.946 64.272 62.300 0.043 0.000 1.122 48 V CB -0.711 31.178 31.823 0.109 0.000 0.708 48 V HN 0.693 nan 8.190 nan 0.000 0.490 49 S N -0.391 115.338 115.700 0.048 0.000 2.607 49 S HA -0.002 4.467 4.470 -0.003 0.000 0.224 49 S C 0.961 175.587 174.600 0.043 0.000 0.969 49 S CA 0.222 58.452 58.200 0.050 0.000 0.927 49 S CB -0.383 62.850 63.200 0.055 0.000 0.772 49 S HN 0.598 nan 8.310 nan 0.000 0.533 50 N N 1.480 120.200 118.700 0.033 0.000 2.621 50 N HA 0.243 4.981 4.740 -0.003 0.000 0.237 50 N C 0.774 176.297 175.510 0.022 0.000 0.997 50 N CA -0.329 52.738 53.050 0.029 0.000 0.918 50 N CB 1.299 39.801 38.487 0.025 0.000 1.122 50 N HN 0.200 nan 8.380 nan 0.000 0.510 51 R N 3.078 123.595 120.500 0.027 0.000 2.117 51 R HA -0.164 4.174 4.340 -0.003 0.000 0.243 51 R C 1.215 177.529 176.300 0.022 0.000 1.143 51 R CA 1.915 58.028 56.100 0.021 0.000 0.968 51 R CB -0.447 29.874 30.300 0.035 0.000 0.863 51 R HN 0.553 nan 8.270 nan 0.000 0.444 52 D N 0.042 120.456 120.400 0.024 0.000 2.117 52 D HA -0.171 4.467 4.640 -0.003 0.000 0.197 52 D C 1.356 177.665 176.300 0.015 0.000 0.987 52 D CA 1.683 55.698 54.000 0.024 0.000 0.829 52 D CB -0.114 40.698 40.800 0.020 0.000 0.961 52 D HN 0.543 nan 8.370 nan 0.000 0.460 53 E N -0.285 119.921 120.200 0.010 0.000 2.110 53 E HA -0.146 4.202 4.350 -0.003 0.000 0.193 53 E C 2.220 178.815 176.600 -0.008 0.000 0.988 53 E CA 0.522 56.923 56.400 0.001 0.000 0.804 53 E CB 0.059 29.760 29.700 0.002 0.000 0.745 53 E HN 0.388 nan 8.360 nan 0.000 0.458 54 I N 1.999 122.564 120.570 -0.008 0.000 2.202 54 I HA -0.225 3.943 4.170 -0.003 0.000 0.242 54 I C 1.838 177.938 176.117 -0.028 0.000 1.091 54 I CA 1.318 62.605 61.300 -0.022 0.000 1.368 54 I CB -1.176 36.805 38.000 -0.031 0.000 1.058 54 I HN 0.056 nan 8.210 nan 0.000 0.410 55 D N 0.929 121.340 120.400 0.017 0.000 2.149 55 D HA -0.179 4.460 4.640 -0.003 0.000 0.198 55 D C 2.323 178.547 176.300 -0.127 0.000 0.990 55 D CA 1.092 55.109 54.000 0.029 0.000 0.839 55 D CB -0.220 40.700 40.800 0.200 0.000 0.948 55 D HN 0.399 nan 8.370 nan 0.000 0.460 56 R N 0.705 121.170 120.500 -0.059 0.000 2.075 56 R HA 0.012 4.351 4.340 -0.003 0.000 0.232 56 R C 2.331 178.585 176.300 -0.077 0.000 1.126 56 R CA 1.111 57.169 56.100 -0.070 0.000 0.963 56 R CB -0.345 29.934 30.300 -0.035 0.000 0.858 56 R HN 0.112 nan 8.270 nan 0.000 0.435 57 A N 0.976 123.780 122.820 -0.026 0.000 1.898 57 A HA -0.086 4.232 4.320 -0.003 0.000 0.216 57 A C 2.425 180.040 177.584 0.052 0.000 1.181 57 A CA 1.230 53.312 52.037 0.076 0.000 0.620 57 A CB -0.512 18.522 19.000 0.056 0.000 0.819 57 A HN 0.093 nan 8.150 nan 0.000 0.442 58 V N 0.266 120.128 119.914 -0.086 0.000 2.343 58 V HA -0.269 3.849 4.120 -0.003 0.000 0.247 58 V C 2.552 178.519 176.094 -0.211 0.000 1.051 58 V CA 2.325 64.533 62.300 -0.154 0.000 1.036 58 V CB -0.679 30.978 31.823 -0.277 0.000 0.654 58 V HN 0.796 nan 8.190 nan 0.000 0.451 59 E N 0.750 120.768 120.200 -0.304 0.000 2.017 59 E HA -0.319 4.030 4.350 -0.003 0.000 0.193 59 E C 2.324 178.813 176.600 -0.186 0.000 0.997 59 E CA 1.950 58.204 56.400 -0.244 0.000 0.804 59 E CB -0.190 29.385 29.700 -0.210 0.000 0.757 59 E HN 0.562 nan 8.360 nan 0.000 0.448 60 K N -0.624 119.634 120.400 -0.237 0.000 2.063 60 K HA -0.185 4.133 4.320 -0.003 0.000 0.208 60 K C 1.377 177.695 176.600 -0.470 0.000 1.048 60 K CA 1.704 57.754 56.287 -0.396 0.000 0.928 60 K CB -0.198 31.941 32.500 -0.601 0.000 0.713 60 K HN 0.219 nan 8.250 nan 0.000 0.442 61 Y N 0.803 121.060 120.300 -0.072 0.000 2.493 61 Y HA 0.254 4.802 4.550 -0.003 0.000 0.275 61 Y C 0.202 176.070 175.900 -0.054 0.000 1.183 61 Y CA -0.083 57.983 58.100 -0.056 0.000 1.258 61 Y CB 0.320 38.745 38.460 -0.057 0.000 1.108 61 Y HN -0.061 nan 8.280 nan 0.000 0.521 62 S N 0.899 116.607 115.700 0.014 0.000 3.491 62 S HA -0.167 4.301 4.470 -0.003 0.000 0.371 62 S C 0.168 174.781 174.600 0.022 0.000 0.980 62 S CA -0.042 58.158 58.200 0.000 0.000 1.204 62 S CB -1.680 61.523 63.200 0.004 0.000 0.915 62 S HN 0.247 nan 8.310 nan 0.000 0.482 63 I N 2.053 122.636 120.570 0.021 0.000 2.741 63 I HA -0.010 4.158 4.170 -0.003 0.000 0.288 63 I C 1.416 177.537 176.117 0.007 0.000 1.192 63 I CA 0.488 61.798 61.300 0.016 0.000 1.426 63 I CB 0.247 38.248 38.000 0.001 0.000 1.367 63 I HN 0.293 nan 8.210 nan 0.000 0.563 64 D N 4.550 124.958 120.400 0.013 0.000 2.423 64 D HA 0.280 4.918 4.640 -0.003 0.000 0.208 64 D C 0.473 176.789 176.300 0.028 0.000 1.068 64 D CA 0.447 54.459 54.000 0.019 0.000 0.860 64 D CB 1.129 41.943 40.800 0.023 0.000 0.992 64 D HN 0.612 nan 8.370 nan 0.000 0.504 65 A N 0.566 123.396 122.820 0.016 0.000 2.574 65 A HA 0.677 4.995 4.320 -0.003 0.000 0.297 65 A C -1.408 176.149 177.584 -0.045 0.000 1.062 65 A CA -0.550 51.484 52.037 -0.006 0.000 0.686 65 A CB 1.513 20.538 19.000 0.042 0.000 1.285 65 A HN 0.011 nan 8.150 nan 0.000 0.403 66 I N 1.178 121.680 120.570 -0.113 0.000 2.499 66 I HA 0.369 4.538 4.170 -0.003 0.000 0.288 66 I C -1.507 174.520 176.117 -0.150 0.000 1.048 66 I CA -0.225 61.035 61.300 -0.065 0.000 1.062 66 I CB 1.887 39.849 38.000 -0.064 0.000 1.238 66 I HN 0.579 nan 8.210 nan 0.000 0.426 67 F N 4.599 124.497 119.950 -0.086 0.000 2.303 67 F HA 0.229 4.754 4.527 -0.003 0.000 0.368 67 F C 0.485 176.296 175.800 0.018 0.000 1.105 67 F CA -0.574 57.388 58.000 -0.064 0.000 1.153 67 F CB 0.196 39.134 39.000 -0.104 0.000 1.362 67 F HN 0.425 nan 8.300 nan 0.000 0.511 68 H N 4.269 123.350 119.070 0.018 0.000 2.969 68 H HA 0.316 4.870 4.556 -0.004 0.000 0.269 68 H C 0.027 175.378 175.328 0.038 0.000 1.223 68 H CA -0.284 55.769 56.048 0.009 0.000 1.400 68 H CB 0.497 30.234 29.762 -0.042 0.000 1.500 68 H HN 0.491 nan 8.280 nan 0.000 0.486 69 L N 3.661 124.817 121.223 -0.112 0.000 2.556 69 L HA 0.388 4.726 4.340 -0.003 0.000 0.226 69 L C 1.299 178.059 176.870 -0.184 0.000 1.089 69 L CA 0.544 55.310 54.840 -0.123 0.000 0.864 69 L CB -0.761 41.300 42.059 0.004 0.000 1.067 69 L HN 0.658 nan 8.230 nan 0.000 0.477 70 A N 0.030 122.732 122.820 -0.196 0.000 2.565 70 A HA 0.492 4.811 4.320 -0.003 0.000 0.237 70 A C 0.779 178.294 177.584 -0.115 0.000 1.053 70 A CA 1.025 53.013 52.037 -0.082 0.000 0.755 70 A CB -0.519 18.517 19.000 0.059 0.000 0.980 70 A HN 0.406 nan 8.150 nan 0.000 0.506 71 G N 0.531 109.324 108.800 -0.013 0.000 2.325 71 G HA2 0.443 4.402 3.960 -0.003 0.000 0.297 71 G HA3 0.443 4.402 3.960 -0.003 0.000 0.297 71 G C -1.324 173.611 174.900 0.059 0.000 1.448 71 G CA -0.875 44.245 45.100 0.033 0.000 0.838 71 G HN 0.588 nan 8.290 nan 0.000 0.579 72 I N 1.544 122.169 120.570 0.093 0.000 2.336 72 I HA 0.407 4.576 4.170 -0.003 0.000 0.292 72 I C 0.516 176.648 176.117 0.024 0.000 0.991 72 I CA -0.834 60.503 61.300 0.062 0.000 1.227 72 I CB 1.188 39.236 38.000 0.080 0.000 1.366 72 I HN 0.301 nan 8.210 nan 0.000 0.466 73 L N 4.334 125.469 121.223 -0.146 0.000 2.482 73 L HA 0.186 4.525 4.340 -0.003 0.000 0.242 73 L C 1.955 178.462 176.870 -0.605 0.000 1.210 73 L CA 0.300 54.805 54.840 -0.559 0.000 0.819 73 L CB 0.443 42.295 42.059 -0.345 0.000 1.203 73 L HN 0.803 nan 8.230 nan 0.000 0.495 74 S N 0.518 115.694 115.700 -0.874 0.000 2.359 74 S HA -0.240 4.229 4.470 -0.003 0.000 0.222 74 S C 1.832 176.456 174.600 0.040 0.000 1.038 74 S CA 1.370 59.452 58.200 -0.196 0.000 1.051 74 S CB -0.602 62.690 63.200 0.154 0.000 0.944 74 S HN 0.695 nan 8.310 nan 0.000 0.433 75 A N 2.294 125.132 122.820 0.030 0.000 1.841 75 A HA -0.038 4.280 4.320 -0.003 0.000 0.214 75 A C 2.292 180.002 177.584 0.210 0.000 1.195 75 A CA 1.799 53.947 52.037 0.185 0.000 0.611 75 A CB -0.895 18.149 19.000 0.073 0.000 0.835 75 A HN 0.621 nan 8.150 nan 0.000 0.443 76 K N -0.616 119.835 120.400 0.086 0.000 2.103 76 K HA -0.130 4.188 4.320 -0.003 0.000 0.207 76 K C 1.949 178.585 176.600 0.060 0.000 1.048 76 K CA 1.350 57.672 56.287 0.058 0.000 0.930 76 K CB -0.508 32.005 32.500 0.022 0.000 0.716 76 K HN 0.422 nan 8.250 nan 0.000 0.444 77 G N 0.841 109.682 108.800 0.069 0.000 2.432 77 G HA2 -0.214 3.744 3.960 -0.003 0.000 0.219 77 G HA3 -0.214 3.744 3.960 -0.003 0.000 0.219 77 G C 1.229 176.198 174.900 0.115 0.000 1.135 77 G CA 0.488 45.653 45.100 0.108 0.000 0.767 77 G HN 0.291 nan 8.290 nan 0.000 0.550 78 E N 0.500 120.777 120.200 0.128 0.000 2.285 78 E HA 0.024 4.372 4.350 -0.003 0.000 0.194 78 E C 2.305 178.898 176.600 -0.010 0.000 0.997 78 E CA 0.486 56.943 56.400 0.096 0.000 0.845 78 E CB -0.016 29.791 29.700 0.178 0.000 0.782 78 E HN 0.436 nan 8.360 nan 0.000 0.491 79 K N 0.240 120.618 120.400 -0.037 0.000 2.365 79 K HA -0.030 4.288 4.320 -0.003 0.000 0.197 79 K C 0.210 176.789 176.600 -0.036 0.000 1.042 79 K CA 0.458 56.689 56.287 -0.093 0.000 0.987 79 K CB 0.452 32.884 32.500 -0.113 0.000 0.779 79 K HN -0.119 nan 8.250 nan 0.000 0.484 80 D N -0.201 120.202 120.400 0.006 0.000 2.978 80 D HA 0.077 4.715 4.640 -0.003 0.000 0.268 80 D C -2.102 174.232 176.300 0.056 0.000 1.252 80 D CA -1.604 52.410 54.000 0.023 0.000 0.771 80 D CB 0.984 41.798 40.800 0.023 0.000 1.361 80 D HN -0.158 nan 8.370 nan 0.000 0.558 81 P HA -0.133 nan 4.420 nan 0.000 0.218 81 P C 1.272 178.644 177.300 0.120 0.000 1.148 81 P CA 0.808 63.968 63.100 0.099 0.000 0.822 81 P CB 0.383 32.132 31.700 0.081 0.000 0.784 82 A N -0.069 122.800 122.820 0.081 0.000 1.930 82 A HA -0.146 4.172 4.320 -0.003 0.000 0.217 82 A C 2.215 179.874 177.584 0.125 0.000 1.175 82 A CA 1.380 53.468 52.037 0.084 0.000 0.627 82 A CB -1.525 17.498 19.000 0.038 0.000 0.815 82 A HN 0.180 nan 8.150 nan 0.000 0.443 83 L N -0.361 120.921 121.223 0.098 0.000 2.072 83 L HA 0.052 4.390 4.340 -0.003 0.000 0.205 83 L C 2.635 179.575 176.870 0.116 0.000 1.079 83 L CA 1.984 56.881 54.840 0.095 0.000 0.752 83 L CB -0.946 41.153 42.059 0.067 0.000 0.906 83 L HN 0.331 nan 8.230 nan 0.000 0.436 84 A N -1.165 121.733 122.820 0.130 0.000 1.858 84 A HA -0.309 4.009 4.320 -0.003 0.000 0.216 84 A C 2.335 180.008 177.584 0.149 0.000 1.190 84 A CA 1.944 54.067 52.037 0.144 0.000 0.617 84 A CB -1.336 17.765 19.000 0.169 0.000 0.827 84 A HN 0.598 nan 8.150 nan 0.000 0.443 85 Y N 0.633 120.975 120.300 0.069 0.000 2.128 85 Y HA -0.269 4.281 4.550 -0.000 0.000 0.284 85 Y C 2.446 178.378 175.900 0.053 0.000 1.154 85 Y CA 2.540 60.674 58.100 0.056 0.000 1.149 85 Y CB -0.224 38.261 38.460 0.040 0.000 0.976 85 Y HN 0.345 nan 8.280 nan 0.000 0.505 86 K N -0.210 120.336 120.400 0.243 0.000 2.026 86 K HA -0.171 4.147 4.320 -0.003 0.000 0.208 86 K C 1.934 178.569 176.600 0.059 0.000 1.048 86 K CA 2.222 58.603 56.287 0.157 0.000 0.929 86 K CB -0.407 32.183 32.500 0.149 0.000 0.713 86 K HN 0.375 nan 8.250 nan 0.000 0.439 87 V N -0.541 119.411 119.914 0.064 0.000 2.346 87 V HA -0.136 3.982 4.120 -0.003 0.000 0.244 87 V C 1.620 177.745 176.094 0.052 0.000 1.037 87 V CA 1.660 63.998 62.300 0.062 0.000 1.029 87 V CB -0.863 31.003 31.823 0.071 0.000 0.663 87 V HN 0.215 nan 8.190 nan 0.000 0.454 88 N N 0.150 118.866 118.700 0.026 0.000 2.135 88 N HA -0.039 4.699 4.740 -0.003 0.000 0.186 88 N C 1.655 177.138 175.510 -0.045 0.000 1.027 88 N CA 2.071 55.129 53.050 0.013 0.000 0.849 88 N CB -0.570 37.929 38.487 0.019 0.000 1.002 88 N HN 0.471 nan 8.380 nan 0.000 0.425 89 M N 1.213 120.694 119.600 -0.198 0.000 2.074 89 M HA 0.060 4.539 4.480 -0.003 0.000 0.258 89 M C 1.200 177.418 176.300 -0.138 0.000 1.083 89 M CA 1.463 56.584 55.300 -0.298 0.000 1.128 89 M CB -0.438 31.653 32.600 -0.849 0.000 1.301 89 M HN 0.008 nan 8.290 nan 0.000 0.417 90 N N -0.064 118.561 118.700 -0.125 0.000 2.396 90 N HA -0.011 4.727 4.740 -0.003 0.000 0.180 90 N C 1.659 177.208 175.510 0.066 0.000 1.028 90 N CA 1.284 54.340 53.050 0.010 0.000 0.893 90 N CB -0.654 37.850 38.487 0.028 0.000 0.967 90 N HN 0.575 nan 8.380 nan 0.000 0.440 91 G N 0.312 109.140 108.800 0.046 0.000 2.402 91 G HA2 -0.186 3.773 3.960 -0.003 0.000 0.216 91 G HA3 -0.186 3.773 3.960 -0.003 0.000 0.216 91 G C 1.580 176.492 174.900 0.019 0.000 1.162 91 G CA 1.084 46.223 45.100 0.065 0.000 0.777 91 G HN 0.244 nan 8.290 nan 0.000 0.539 92 T N -0.344 114.256 114.554 0.078 0.000 2.857 92 T HA -0.099 4.249 4.350 -0.003 0.000 0.266 92 T C 1.943 176.581 174.700 -0.103 0.000 1.048 92 T CA 1.077 63.182 62.100 0.009 0.000 1.139 92 T CB -0.268 68.662 68.868 0.103 0.000 0.874 92 T HN 0.352 nan 8.240 nan 0.000 0.455 93 Y N 2.302 122.527 120.300 -0.125 0.000 2.200 93 Y HA -0.115 4.433 4.550 -0.002 0.000 0.290 93 Y C 2.072 177.874 175.900 -0.164 0.000 1.137 93 Y CA 1.220 59.240 58.100 -0.133 0.000 1.163 93 Y CB -0.599 37.833 38.460 -0.046 0.000 0.988 93 Y HN 0.258 nan 8.280 nan 0.000 0.518 94 N N -0.121 118.559 118.700 -0.034 0.000 2.069 94 N HA -0.233 4.506 4.740 -0.003 0.000 0.191 94 N C 1.697 177.066 175.510 -0.236 0.000 1.031 94 N CA 1.439 54.430 53.050 -0.098 0.000 0.852 94 N CB -0.131 38.345 38.487 -0.018 0.000 1.018 94 N HN 0.256 nan 8.380 nan 0.000 0.423 95 I N 1.406 121.792 120.570 -0.306 0.000 2.179 95 I HA -0.226 3.943 4.170 -0.003 0.000 0.242 95 I C 2.183 178.075 176.117 -0.375 0.000 1.088 95 I CA 1.246 62.327 61.300 -0.365 0.000 1.357 95 I CB -0.968 36.657 38.000 -0.625 0.000 1.051 95 I HN 0.218 nan 8.210 nan 0.000 0.409 96 L N 0.152 121.068 121.223 -0.513 0.000 2.017 96 L HA -0.227 4.111 4.340 -0.003 0.000 0.208 96 L C 2.604 179.057 176.870 -0.695 0.000 1.073 96 L CA 1.408 55.814 54.840 -0.723 0.000 0.745 96 L CB -0.589 40.761 42.059 -1.182 0.000 0.894 96 L HN 0.181 nan 8.230 nan 0.000 0.432 97 E N 0.499 120.286 120.200 -0.689 0.000 2.077 97 E HA -0.198 4.150 4.350 -0.003 0.000 0.193 97 E C 2.104 178.549 176.600 -0.259 0.000 0.989 97 E CA 1.546 57.704 56.400 -0.403 0.000 0.800 97 E CB -0.136 29.277 29.700 -0.477 0.000 0.746 97 E HN 0.363 nan 8.360 nan 0.000 0.452 98 A N 0.650 123.340 122.820 -0.216 0.000 1.933 98 A HA -0.020 4.298 4.320 -0.003 0.000 0.218 98 A C 2.413 179.995 177.584 -0.002 0.000 1.175 98 A CA 1.984 53.977 52.037 -0.073 0.000 0.628 98 A CB -0.930 18.072 19.000 0.003 0.000 0.814 98 A HN 0.381 nan 8.150 nan 0.000 0.444 99 A N -0.309 122.462 122.820 -0.083 0.000 1.873 99 A HA -0.138 4.180 4.320 -0.003 0.000 0.215 99 A C 2.190 179.751 177.584 -0.037 0.000 1.186 99 A CA 1.866 53.878 52.037 -0.042 0.000 0.616 99 A CB -0.414 18.530 19.000 -0.093 0.000 0.823 99 A HN 0.388 nan 8.150 nan 0.000 0.442 100 K N -0.536 119.816 120.400 -0.081 0.000 2.002 100 K HA -0.170 4.148 4.320 -0.003 0.000 0.209 100 K C 2.158 178.665 176.600 -0.155 0.000 1.048 100 K CA 1.640 57.876 56.287 -0.085 0.000 0.930 100 K CB -0.330 32.112 32.500 -0.097 0.000 0.714 100 K HN 0.466 nan 8.250 nan 0.000 0.438 101 Q N -0.006 119.651 119.800 -0.239 0.000 2.096 101 Q HA -0.142 4.196 4.340 -0.003 0.000 0.204 101 Q C 1.300 177.093 176.000 -0.344 0.000 0.982 101 Q CA 1.324 56.926 55.803 -0.335 0.000 0.850 101 Q CB -0.362 28.098 28.738 -0.464 0.000 0.901 101 Q HN 0.482 nan 8.270 nan 0.000 0.422 102 H N -0.166 118.863 119.070 -0.069 0.000 2.469 102 H HA 0.282 4.836 4.556 -0.003 0.000 0.289 102 H C 0.396 175.700 175.328 -0.041 0.000 1.595 102 H CA -0.234 55.784 56.048 -0.050 0.000 1.536 102 H CB 0.443 30.177 29.762 -0.048 0.000 1.726 102 H HN -0.038 nan 8.280 nan 0.000 0.794 103 R N 0.598 121.176 120.500 0.129 0.000 3.335 103 R HA 0.273 4.611 4.340 -0.003 0.000 0.337 103 R C -0.802 175.523 176.300 0.041 0.000 1.283 103 R CA -0.209 55.925 56.100 0.056 0.000 1.246 103 R CB 0.235 30.559 30.300 0.040 0.000 1.464 103 R HN 0.087 nan 8.270 nan 0.000 0.607 104 V N 1.377 121.316 119.914 0.042 0.000 2.432 104 V HA 0.009 4.128 4.120 -0.003 0.000 0.271 104 V C 1.531 177.636 176.094 0.017 0.000 1.046 104 V CA 0.027 62.339 62.300 0.021 0.000 0.945 104 V CB 1.352 33.179 31.823 0.006 0.000 0.992 104 V HN 0.521 nan 8.190 nan 0.000 0.471 105 E N 4.427 124.637 120.200 0.017 0.000 2.072 105 E HA -0.039 4.309 4.350 -0.003 0.000 0.190 105 E C 0.395 177.000 176.600 0.009 0.000 0.982 105 E CA 0.937 57.346 56.400 0.015 0.000 0.803 105 E CB 0.372 30.077 29.700 0.008 0.000 0.755 105 E HN 0.670 nan 8.360 nan 0.000 0.453 106 K N 0.007 120.412 120.400 0.009 0.000 2.469 106 K HA 0.448 4.767 4.320 -0.003 0.000 0.254 106 K C -1.742 174.818 176.600 -0.067 0.000 0.939 106 K CA -0.697 55.584 56.287 -0.010 0.000 0.812 106 K CB 3.150 35.678 32.500 0.046 0.000 1.301 106 K HN -0.061 nan 8.250 nan 0.000 0.433 107 V N 2.468 122.317 119.914 -0.108 0.000 2.569 107 V HA 0.471 4.589 4.120 -0.003 0.000 0.301 107 V C -1.577 174.388 176.094 -0.215 0.000 1.044 107 V CA -0.556 61.647 62.300 -0.162 0.000 0.874 107 V CB 1.724 33.477 31.823 -0.117 0.000 1.002 107 V HN 0.487 nan 8.190 nan 0.000 0.424 108 V N 8.259 127.953 119.914 -0.367 0.000 2.417 108 V HA 0.569 4.688 4.120 -0.003 0.000 0.291 108 V C -0.107 175.873 176.094 -0.191 0.000 1.024 108 V CA -0.401 61.678 62.300 -0.368 0.000 0.861 108 V CB 1.654 33.044 31.823 -0.723 0.000 0.985 108 V HN 0.761 nan 8.190 nan 0.000 0.436 109 I N 7.427 127.930 120.570 -0.111 0.000 2.389 109 I HA 0.400 4.568 4.170 -0.003 0.000 0.288 109 I C -2.435 173.635 176.117 -0.079 0.000 0.999 109 I CA -2.018 59.254 61.300 -0.048 0.000 1.129 109 I CB 2.692 40.687 38.000 -0.010 0.000 1.288 109 I HN 0.404 nan 8.210 nan 0.000 0.444 110 P HA 0.149 nan 4.420 nan 0.000 0.287 110 P C -0.386 176.869 177.300 -0.075 0.000 1.307 110 P CA 0.037 63.085 63.100 -0.087 0.000 0.777 110 P CB 1.808 33.569 31.700 0.103 0.000 0.883 111 S N 2.724 118.337 115.700 -0.145 0.000 2.521 111 S HA 0.654 5.122 4.470 -0.003 0.000 0.278 111 S C -0.088 174.435 174.600 -0.129 0.000 1.140 111 S CA -0.119 57.989 58.200 -0.155 0.000 1.028 111 S CB 0.703 63.786 63.200 -0.195 0.000 1.203 111 S HN 0.603 nan 8.310 nan 0.000 0.491 112 T N -0.670 113.745 114.554 -0.232 0.000 2.840 112 T HA 0.359 4.707 4.350 -0.003 0.000 0.317 112 T C 0.905 175.334 174.700 -0.451 0.000 1.401 112 T CA -0.241 61.725 62.100 -0.224 0.000 1.028 112 T CB 0.566 69.362 68.868 -0.120 0.000 1.317 112 T HN 0.586 nan 8.240 nan 0.000 0.495 113 I N 0.504 120.802 120.570 -0.453 0.000 2.850 113 I HA 0.232 4.400 4.170 -0.003 0.000 0.266 113 I C 1.992 177.554 176.117 -0.926 0.000 1.257 113 I CA 1.213 62.174 61.300 -0.566 0.000 1.465 113 I CB -0.704 37.108 38.000 -0.313 0.000 1.091 113 I HN 0.650 nan 8.210 nan 0.000 0.467 114 G N 1.992 110.278 108.800 -0.858 0.000 2.535 114 G HA2 -0.127 3.831 3.960 -0.003 0.000 0.218 114 G HA3 -0.127 3.831 3.960 -0.003 0.000 0.218 114 G C 1.620 176.318 174.900 -0.337 0.000 1.122 114 G CA 0.978 45.751 45.100 -0.544 0.000 0.769 114 G HN 0.513 nan 8.290 nan 0.000 0.549 115 V N -2.770 116.794 119.914 -0.584 0.000 3.041 115 V HA 0.287 4.405 4.120 -0.003 0.000 0.260 115 V C 1.023 176.934 176.094 -0.305 0.000 1.105 115 V CA -0.139 61.883 62.300 -0.464 0.000 1.125 115 V CB -0.953 30.531 31.823 -0.565 0.000 0.730 115 V HN 0.015 nan 8.190 nan 0.000 0.479 116 F N 1.441 121.353 119.950 -0.063 0.000 2.378 116 F HA 0.810 5.336 4.527 -0.002 0.000 0.319 116 F C 1.008 176.891 175.800 0.139 0.000 1.155 116 F CA -0.339 57.672 58.000 0.018 0.000 1.157 116 F CB 0.509 39.506 39.000 -0.004 0.000 1.252 116 F HN 0.202 nan 8.300 nan 0.000 0.550 117 G N -0.149 108.861 108.800 0.350 0.000 2.866 117 G HA2 0.480 4.438 3.960 -0.003 0.000 0.289 117 G HA3 0.480 4.438 3.960 -0.003 0.000 0.289 117 G C -2.574 172.447 174.900 0.202 0.000 1.396 117 G CA -1.332 43.928 45.100 0.268 0.000 0.848 117 G HN 0.272 nan 8.290 nan 0.000 0.515 118 P HA -0.107 nan 4.420 nan 0.000 0.217 118 P C 1.154 178.501 177.300 0.078 0.000 1.151 118 P CA 1.388 64.549 63.100 0.102 0.000 0.849 118 P CB 0.281 32.028 31.700 0.077 0.000 0.787 119 E N -1.814 118.432 120.200 0.077 0.000 2.427 119 E HA -0.013 4.335 4.350 -0.003 0.000 0.196 119 E C 0.361 176.986 176.600 0.042 0.000 1.028 119 E CA 0.557 56.989 56.400 0.054 0.000 0.864 119 E CB -0.915 28.817 29.700 0.053 0.000 0.813 119 E HN 0.211 nan 8.360 nan 0.000 0.514 120 T N 3.067 117.654 114.554 0.055 0.000 2.870 120 T HA 0.165 4.514 4.350 -0.003 0.000 0.300 120 T C -2.330 172.343 174.700 -0.045 0.000 0.989 120 T CA -1.306 60.792 62.100 -0.003 0.000 1.139 120 T CB 0.739 69.602 68.868 -0.009 0.000 0.920 120 T HN -0.116 nan 8.240 nan 0.000 0.537 121 P HA 0.097 nan 4.420 nan 0.000 0.265 121 P C 0.581 177.831 177.300 -0.084 0.000 1.193 121 P CA -0.099 62.961 63.100 -0.066 0.000 0.765 121 P CB 0.571 32.227 31.700 -0.074 0.000 0.823 122 K N 1.178 121.555 120.400 -0.038 0.000 2.228 122 K HA 0.043 4.361 4.320 -0.003 0.000 0.202 122 K C 0.283 176.867 176.600 -0.027 0.000 1.051 122 K CA 0.880 57.154 56.287 -0.021 0.000 0.960 122 K CB 0.001 32.507 32.500 0.011 0.000 0.743 122 K HN 0.490 nan 8.250 nan 0.000 0.458 123 N N 1.372 120.053 118.700 -0.031 0.000 2.342 123 N HA 0.124 4.862 4.740 -0.003 0.000 0.293 123 N C -0.870 174.619 175.510 -0.036 0.000 1.026 123 N CA -0.302 52.735 53.050 -0.020 0.000 0.857 123 N CB 1.781 40.268 38.487 -0.001 0.000 1.256 123 N HN -0.084 nan 8.380 nan 0.000 0.484 124 K N -0.142 120.240 120.400 -0.029 0.000 3.148 124 K HA -0.141 4.177 4.320 -0.003 0.000 0.267 124 K C -0.554 176.007 176.600 -0.065 0.000 0.996 124 K CA 0.147 56.416 56.287 -0.030 0.000 0.737 124 K CB -1.287 31.206 32.500 -0.011 0.000 1.308 124 K HN 0.337 nan 8.250 nan 0.000 0.470 125 V N 1.609 121.449 119.914 -0.124 0.000 2.540 125 V HA 0.044 4.162 4.120 -0.003 0.000 0.297 125 V C -0.841 175.170 176.094 -0.139 0.000 1.024 125 V CA -0.634 61.544 62.300 -0.203 0.000 1.105 125 V CB 0.154 31.702 31.823 -0.459 0.000 0.938 125 V HN 0.251 nan 8.190 nan 0.000 0.482 126 P HA 0.267 nan 4.420 nan 0.000 0.279 126 P C 0.568 177.864 177.300 -0.008 0.000 1.276 126 P CA -0.472 62.607 63.100 -0.036 0.000 0.801 126 P CB 1.224 32.909 31.700 -0.025 0.000 1.127 127 S N 0.149 115.865 115.700 0.026 0.000 2.368 127 S HA -0.054 4.414 4.470 -0.003 0.000 0.224 127 S C 1.295 175.930 174.600 0.058 0.000 1.029 127 S CA 0.905 59.140 58.200 0.058 0.000 0.988 127 S CB -0.857 62.342 63.200 -0.001 0.000 0.838 127 S HN 0.569 nan 8.310 nan 0.000 0.462 128 I N 0.681 121.262 120.570 0.018 0.000 2.291 128 I HA 0.595 4.764 4.170 -0.003 0.000 0.292 128 I C -0.044 176.088 176.117 0.026 0.000 1.064 128 I CA -0.138 61.174 61.300 0.020 0.000 1.269 128 I CB 0.924 38.924 38.000 -0.000 0.000 1.418 128 I HN -0.074 nan 8.210 nan 0.000 0.485 129 T N 5.223 119.810 114.554 0.054 0.000 2.637 129 T HA 0.499 4.847 4.350 -0.003 0.000 0.303 129 T C -0.506 174.236 174.700 0.070 0.000 1.288 129 T CA -0.719 61.404 62.100 0.037 0.000 1.040 129 T CB 1.032 69.891 68.868 -0.017 0.000 1.644 129 T HN 0.494 nan 8.240 nan 0.000 0.480 130 I N 2.107 122.713 120.570 0.059 0.000 2.556 130 I HA 0.287 4.455 4.170 -0.003 0.000 0.284 130 I C 0.050 176.262 176.117 0.157 0.000 1.114 130 I CA 0.285 61.634 61.300 0.081 0.000 1.418 130 I CB 1.215 39.250 38.000 0.058 0.000 1.394 130 I HN 0.486 nan 8.210 nan 0.000 0.552 131 T N 6.673 121.305 114.554 0.130 0.000 3.226 131 T HA 0.302 4.650 4.350 -0.003 0.000 0.378 131 T C 0.089 174.842 174.700 0.088 0.000 1.380 131 T CA -0.528 61.653 62.100 0.136 0.000 1.396 131 T CB -0.015 68.898 68.868 0.075 0.000 1.044 131 T HN 0.428 nan 8.240 nan 0.000 0.586 132 R N 3.546 124.112 120.500 0.110 0.000 2.868 132 R HA 0.237 4.575 4.340 -0.003 0.000 0.289 132 R C -2.692 173.675 176.300 0.111 0.000 1.443 132 R CA -1.875 54.279 56.100 0.090 0.000 1.651 132 R CB 0.852 31.201 30.300 0.083 0.000 1.242 132 R HN 0.394 nan 8.270 nan 0.000 0.621 133 P HA -0.012 nan 4.420 nan 0.000 0.265 133 P C 0.057 177.439 177.300 0.138 0.000 1.187 133 P CA -0.052 63.127 63.100 0.133 0.000 0.766 133 P CB 0.906 32.648 31.700 0.070 0.000 0.820 134 R N 0.507 121.113 120.500 0.176 0.000 2.468 134 R HA 0.177 4.516 4.340 -0.003 0.000 0.280 134 R C 0.666 177.058 176.300 0.153 0.000 0.963 134 R CA 0.242 56.428 56.100 0.142 0.000 1.083 134 R CB -0.389 29.985 30.300 0.124 0.000 1.200 134 R HN 0.604 nan 8.270 nan 0.000 0.541 135 T N -3.496 111.176 114.554 0.196 0.000 2.908 135 T HA 0.279 4.628 4.350 -0.003 0.000 0.290 135 T C 1.036 175.856 174.700 0.202 0.000 1.034 135 T CA -0.776 61.454 62.100 0.217 0.000 1.010 135 T CB 1.908 70.964 68.868 0.314 0.000 1.068 135 T HN -0.166 nan 8.240 nan 0.000 0.481 136 M N 1.507 121.226 119.600 0.199 0.000 2.108 136 M HA -0.028 4.450 4.480 -0.003 0.000 0.261 136 M C 1.799 178.225 176.300 0.210 0.000 1.066 136 M CA 1.712 57.126 55.300 0.191 0.000 1.107 136 M CB -1.371 31.343 32.600 0.189 0.000 1.356 136 M HN 0.839 nan 8.290 nan 0.000 0.406 137 Y N 0.267 120.639 120.300 0.120 0.000 2.081 137 Y HA -0.119 4.429 4.550 -0.004 0.000 0.280 137 Y C 2.109 178.054 175.900 0.076 0.000 1.163 137 Y CA 2.234 60.395 58.100 0.102 0.000 1.135 137 Y CB -1.147 37.396 38.460 0.138 0.000 0.970 137 Y HN 0.286 nan 8.280 nan 0.000 0.498 138 G N -0.255 108.550 108.800 0.008 0.000 2.422 138 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.218 138 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.218 138 G C 1.745 176.572 174.900 -0.121 0.000 1.146 138 G CA 1.837 46.851 45.100 -0.144 0.000 0.769 138 G HN 0.588 nan 8.290 nan 0.000 0.547 139 V N 0.233 120.139 119.914 -0.013 0.000 2.358 139 V HA -0.140 3.978 4.120 -0.003 0.000 0.246 139 V C 2.917 178.986 176.094 -0.043 0.000 1.047 139 V CA 2.730 65.030 62.300 -0.001 0.000 1.035 139 V CB -1.492 30.371 31.823 0.066 0.000 0.658 139 V HN 0.453 nan 8.190 nan 0.000 0.452 140 T N -2.481 112.041 114.554 -0.053 0.000 2.833 140 T HA -0.146 4.203 4.350 -0.003 0.000 0.269 140 T C 1.943 176.557 174.700 -0.144 0.000 1.054 140 T CA 1.430 63.472 62.100 -0.098 0.000 1.135 140 T CB -0.457 68.360 68.868 -0.084 0.000 0.869 140 T HN 0.415 nan 8.240 nan 0.000 0.466 141 K N 0.549 120.805 120.400 -0.240 0.000 2.167 141 K HA 0.216 4.534 4.320 -0.003 0.000 0.203 141 K C 2.163 178.640 176.600 -0.206 0.000 1.052 141 K CA 0.561 56.679 56.287 -0.282 0.000 0.956 141 K CB -0.576 31.619 32.500 -0.509 0.000 0.735 141 K HN 0.408 nan 8.250 nan 0.000 0.451 142 I N 1.251 121.712 120.570 -0.181 0.000 2.439 142 I HA -0.119 4.050 4.170 -0.003 0.000 0.251 142 I C 1.922 177.993 176.117 -0.076 0.000 1.139 142 I CA 0.937 62.157 61.300 -0.135 0.000 1.438 142 I CB -0.329 37.604 38.000 -0.111 0.000 1.085 142 I HN 0.055 nan 8.210 nan 0.000 0.427 143 A N 0.639 123.422 122.820 -0.063 0.000 1.902 143 A HA -0.120 4.199 4.320 -0.003 0.000 0.217 143 A C 2.525 180.102 177.584 -0.012 0.000 1.181 143 A CA 1.861 53.881 52.037 -0.028 0.000 0.623 143 A CB -1.354 17.627 19.000 -0.032 0.000 0.818 143 A HN 0.516 nan 8.150 nan 0.000 0.443 144 A N -0.268 122.530 122.820 -0.036 0.000 1.908 144 A HA -0.213 4.105 4.320 -0.003 0.000 0.218 144 A C 1.936 179.520 177.584 -0.001 0.000 1.181 144 A CA 1.784 53.814 52.037 -0.012 0.000 0.627 144 A CB -0.568 18.412 19.000 -0.032 0.000 0.818 144 A HN 0.656 nan 8.150 nan 0.000 0.445 145 E N -0.302 119.878 120.200 -0.033 0.000 2.051 145 E HA -0.156 4.192 4.350 -0.003 0.000 0.192 145 E C 2.003 178.616 176.600 0.022 0.000 0.991 145 E CA 1.256 57.640 56.400 -0.027 0.000 0.799 145 E CB -0.294 29.364 29.700 -0.070 0.000 0.748 145 E HN 0.640 nan 8.360 nan 0.000 0.449 146 L N 0.387 121.627 121.223 0.028 0.000 2.046 146 L HA -0.203 4.136 4.340 -0.003 0.000 0.208 146 L C 2.411 179.370 176.870 0.149 0.000 1.077 146 L CA 0.452 55.332 54.840 0.067 0.000 0.747 146 L CB -0.303 41.779 42.059 0.037 0.000 0.896 146 L HN 0.173 nan 8.230 nan 0.000 0.432 147 L N 0.141 121.457 121.223 0.155 0.000 2.046 147 L HA -0.096 4.243 4.340 -0.003 0.000 0.208 147 L C 2.568 179.648 176.870 0.350 0.000 1.077 147 L CA 2.030 57.040 54.840 0.283 0.000 0.747 147 L CB -1.632 40.559 42.059 0.220 0.000 0.896 147 L HN 0.200 nan 8.230 nan 0.000 0.432 148 G N -1.716 107.196 108.800 0.187 0.000 2.418 148 G HA2 -0.337 3.621 3.960 -0.003 0.000 0.217 148 G HA3 -0.337 3.621 3.960 -0.003 0.000 0.217 148 G C 1.544 176.572 174.900 0.213 0.000 1.158 148 G CA 0.822 46.017 45.100 0.160 0.000 0.771 148 G HN 0.390 nan 8.290 nan 0.000 0.545 149 Q N -0.508 119.399 119.800 0.178 0.000 2.119 149 Q HA -0.115 4.223 4.340 -0.003 0.000 0.201 149 Q C 2.122 178.247 176.000 0.210 0.000 0.972 149 Q CA 1.332 57.240 55.803 0.175 0.000 0.847 149 Q CB -0.605 28.203 28.738 0.116 0.000 0.903 149 Q HN 0.559 nan 8.270 nan 0.000 0.433 150 Y N -0.620 119.753 120.300 0.121 0.000 2.181 150 Y HA -0.247 4.302 4.550 -0.002 0.000 0.288 150 Y C 1.537 177.447 175.900 0.016 0.000 1.146 150 Y CA 1.742 59.868 58.100 0.044 0.000 1.164 150 Y CB -0.480 38.014 38.460 0.057 0.000 0.982 150 Y HN 0.189 nan 8.280 nan 0.000 0.515 151 Y N -1.245 119.092 120.300 0.062 0.000 2.256 151 Y HA -0.292 4.256 4.550 -0.003 0.000 0.288 151 Y C 2.373 178.272 175.900 -0.002 0.000 1.155 151 Y CA 1.987 60.135 58.100 0.080 0.000 1.203 151 Y CB -0.949 37.616 38.460 0.176 0.000 0.980 151 Y HN 0.356 nan 8.280 nan 0.000 0.530 152 Y N 0.964 121.286 120.300 0.036 0.000 2.130 152 Y HA -0.184 4.365 4.550 -0.003 0.000 0.287 152 Y C 2.139 177.957 175.900 -0.138 0.000 1.124 152 Y CA 1.878 59.965 58.100 -0.021 0.000 1.118 152 Y CB -0.632 37.825 38.460 -0.004 0.000 0.994 152 Y HN 0.140 nan 8.280 nan 0.000 0.497 153 E N -0.180 119.742 120.200 -0.463 0.000 2.118 153 E HA -0.257 4.092 4.350 -0.003 0.000 0.195 153 E C 2.045 178.250 176.600 -0.658 0.000 0.992 153 E CA 1.587 57.650 56.400 -0.563 0.000 0.804 153 E CB -0.138 29.401 29.700 -0.269 0.000 0.741 153 E HN 0.215 nan 8.360 nan 0.000 0.458 154 K N 0.268 120.120 120.400 -0.914 0.000 2.098 154 K HA -0.040 4.278 4.320 -0.003 0.000 0.203 154 K C 1.180 177.136 176.600 -1.073 0.000 1.051 154 K CA 1.109 56.677 56.287 -1.197 0.000 0.957 154 K CB 0.069 31.311 32.500 -2.097 0.000 0.738 154 K HN 0.016 nan 8.250 nan 0.000 0.447 155 F N -1.105 118.564 119.950 -0.468 0.000 2.706 155 F HA 0.371 4.896 4.527 -0.003 0.000 0.308 155 F C 1.236 176.906 175.800 -0.218 0.000 1.095 155 F CA 0.012 57.831 58.000 -0.302 0.000 1.244 155 F CB 0.819 39.656 39.000 -0.271 0.000 1.063 155 F HN 0.207 nan 8.300 nan 0.000 0.582 156 G N 1.189 109.883 108.800 -0.176 0.000 2.148 156 G HA2 -0.286 3.673 3.960 -0.003 0.000 0.254 156 G HA3 -0.286 3.673 3.960 -0.003 0.000 0.254 156 G C 0.201 175.194 174.900 0.154 0.000 0.981 156 G CA -0.063 44.960 45.100 -0.129 0.000 0.670 156 G HN 0.316 nan 8.290 nan 0.000 0.528 157 L N 1.388 122.735 121.223 0.206 0.000 2.410 157 L HA 0.293 4.631 4.340 -0.003 0.000 0.273 157 L C -0.010 177.036 176.870 0.295 0.000 1.144 157 L CA -0.083 54.896 54.840 0.231 0.000 0.863 157 L CB 0.680 42.895 42.059 0.260 0.000 1.140 157 L HN 0.156 nan 8.230 nan 0.000 0.463 158 D N 4.806 125.310 120.400 0.174 0.000 2.416 158 D HA 0.102 4.740 4.640 -0.003 0.000 0.240 158 D C -0.585 175.714 176.300 -0.000 0.000 1.250 158 D CA 0.161 54.193 54.000 0.054 0.000 0.967 158 D CB 0.407 41.199 40.800 -0.013 0.000 1.059 158 D HN 0.223 nan 8.370 nan 0.000 0.512 159 V N 4.983 124.905 119.914 0.014 0.000 2.495 159 V HA 0.642 4.760 4.120 -0.003 0.000 0.298 159 V C -0.805 175.257 176.094 -0.053 0.000 1.031 159 V CA -0.624 61.666 62.300 -0.016 0.000 0.871 159 V CB 1.277 33.123 31.823 0.040 0.000 0.988 159 V HN 0.442 nan 8.190 nan 0.000 0.432 160 R N 4.359 124.808 120.500 -0.086 0.000 2.837 160 R HA 0.881 5.219 4.340 -0.003 0.000 0.271 160 R C -1.096 175.155 176.300 -0.082 0.000 0.993 160 R CA -0.521 55.530 56.100 -0.080 0.000 0.931 160 R CB 2.356 32.573 30.300 -0.137 0.000 1.206 160 R HN 0.899 nan 8.270 nan 0.000 0.474 161 S N 1.259 116.940 115.700 -0.031 0.000 2.547 161 S HA 0.634 5.103 4.470 -0.003 0.000 0.270 161 S C -0.973 173.638 174.600 0.017 0.000 1.150 161 S CA -1.087 57.079 58.200 -0.057 0.000 0.850 161 S CB 1.423 64.583 63.200 -0.066 0.000 1.118 161 S HN 0.664 nan 8.310 nan 0.000 0.461 162 L N -0.475 120.692 121.223 -0.093 0.000 2.350 162 L HA 0.794 5.132 4.340 -0.003 0.000 0.260 162 L C -1.232 175.509 176.870 -0.215 0.000 1.015 162 L CA -1.244 53.560 54.840 -0.061 0.000 0.821 162 L CB 2.055 44.046 42.059 -0.113 0.000 1.370 162 L HN 0.777 nan 8.230 nan 0.000 0.416 163 R N 1.776 122.179 120.500 -0.161 0.000 2.265 163 R HA 0.489 4.827 4.340 -0.003 0.000 0.328 163 R C -1.493 174.741 176.300 -0.110 0.000 0.969 163 R CA -0.536 55.462 56.100 -0.170 0.000 0.832 163 R CB 1.066 31.272 30.300 -0.156 0.000 1.139 163 R HN 0.462 nan 8.270 nan 0.000 0.457 164 Y N 3.991 124.254 120.300 -0.062 0.000 2.304 164 Y HA 0.227 4.775 4.550 -0.003 0.000 0.327 164 Y C -1.533 174.333 175.900 -0.056 0.000 1.209 164 Y CA -1.901 56.174 58.100 -0.042 0.000 1.299 164 Y CB 0.453 38.903 38.460 -0.017 0.000 1.249 164 Y HN 0.464 nan 8.280 nan 0.000 0.519 165 P HA 0.248 nan 4.420 nan 0.000 0.341 165 P C -0.339 177.006 177.300 0.076 0.000 1.297 165 P CA -0.521 62.621 63.100 0.069 0.000 0.761 165 P CB 0.802 32.537 31.700 0.058 0.000 1.574 166 G N 0.099 108.952 108.800 0.088 0.000 2.398 166 G HA2 0.394 4.352 3.960 -0.003 0.000 0.246 166 G HA3 0.394 4.352 3.960 -0.003 0.000 0.246 166 G C -0.128 174.816 174.900 0.073 0.000 1.289 166 G CA -0.227 44.940 45.100 0.112 0.000 0.869 166 G HN 0.255 nan 8.290 nan 0.000 0.543 167 I N 2.756 123.347 120.570 0.034 0.000 2.354 167 I HA 0.326 4.494 4.170 -0.003 0.000 0.292 167 I C 0.288 176.439 176.117 0.056 0.000 0.989 167 I CA -0.777 60.516 61.300 -0.012 0.000 1.188 167 I CB 1.432 39.327 38.000 -0.176 0.000 1.342 167 I HN 0.283 nan 8.210 nan 0.000 0.457 168 I N 5.787 126.442 120.570 0.143 0.000 2.385 168 I HA 0.406 4.574 4.170 -0.003 0.000 0.294 168 I C 0.301 176.514 176.117 0.160 0.000 0.988 168 I CA -0.022 61.396 61.300 0.197 0.000 1.265 168 I CB 1.578 39.753 38.000 0.292 0.000 1.388 168 I HN 0.722 nan 8.210 nan 0.000 0.480 169 S N 3.991 119.741 115.700 0.083 0.000 2.565 169 S HA 0.384 4.852 4.470 -0.003 0.000 0.269 169 S C -0.369 174.228 174.600 -0.005 0.000 1.153 169 S CA -0.770 57.382 58.200 -0.081 0.000 0.835 169 S CB 1.224 64.282 63.200 -0.238 0.000 1.122 169 S HN 0.680 nan 8.310 nan 0.000 0.462 170 Y N -0.053 120.207 120.300 -0.066 0.000 2.444 170 Y HA 0.535 5.083 4.550 -0.003 0.000 0.252 170 Y C 1.469 177.351 175.900 -0.030 0.000 1.091 170 Y CA -0.329 57.748 58.100 -0.038 0.000 1.276 170 Y CB -0.212 38.197 38.460 -0.085 0.000 1.170 170 Y HN 0.507 nan 8.280 nan 0.000 0.517 171 K N 1.732 121.890 120.400 -0.404 0.000 2.020 171 K HA 0.306 4.625 4.320 -0.003 0.000 0.206 171 K C 0.927 177.470 176.600 -0.095 0.000 1.038 171 K CA 0.635 56.793 56.287 -0.215 0.000 0.947 171 K CB -0.278 32.012 32.500 -0.349 0.000 0.744 171 K HN 0.212 nan 8.250 nan 0.000 0.442 172 A N 2.416 125.152 122.820 -0.139 0.000 2.440 172 A HA 0.087 4.405 4.320 -0.003 0.000 0.251 172 A C -0.559 177.013 177.584 -0.021 0.000 1.089 172 A CA -0.098 51.893 52.037 -0.078 0.000 0.779 172 A CB 0.137 19.075 19.000 -0.104 0.000 1.022 172 A HN 0.205 nan 8.150 nan 0.000 0.492 173 E N 2.937 123.132 120.200 -0.008 0.000 2.204 173 E HA 0.382 4.730 4.350 -0.003 0.000 0.276 173 E C -2.268 174.317 176.600 -0.026 0.000 0.974 173 E CA -1.902 54.490 56.400 -0.013 0.000 0.815 173 E CB 0.850 30.525 29.700 -0.041 0.000 1.119 173 E HN 0.596 nan 8.360 nan 0.000 0.393 174 P HA -0.114 nan 4.420 nan 0.000 0.266 174 P C -0.196 177.103 177.300 -0.001 0.000 1.186 174 P CA 0.273 63.378 63.100 0.008 0.000 0.767 174 P CB 0.581 32.304 31.700 0.038 0.000 0.820 175 T N 0.739 115.299 114.554 0.011 0.000 3.585 175 T HA 0.433 4.782 4.350 -0.003 0.000 0.252 175 T C 0.634 175.334 174.700 0.001 0.000 1.382 175 T CA 0.275 62.376 62.100 0.002 0.000 1.584 175 T CB -1.420 67.446 68.868 -0.003 0.000 0.892 175 T HN 0.592 nan 8.240 nan 0.000 0.671 176 A N 0.927 123.746 122.820 -0.003 0.000 2.744 176 A HA -0.065 4.254 4.320 -0.003 0.000 0.300 176 A C 1.108 178.648 177.584 -0.073 0.000 1.512 176 A CA 1.162 53.169 52.037 -0.049 0.000 0.851 176 A CB -1.971 17.012 19.000 -0.028 0.000 0.987 176 A HN 1.081 nan 8.150 nan 0.000 0.507 177 G N -2.113 106.674 108.800 -0.022 0.000 2.563 177 G HA2 0.449 4.407 3.960 -0.003 0.000 0.283 177 G HA3 0.449 4.407 3.960 -0.003 0.000 0.283 177 G C 0.960 175.864 174.900 0.007 0.000 1.309 177 G CA 0.586 45.682 45.100 -0.007 0.000 1.022 177 G HN 0.542 nan 8.290 nan 0.000 0.501 178 T N -0.174 114.424 114.554 0.072 0.000 2.770 178 T HA -0.097 4.251 4.350 -0.003 0.000 0.263 178 T C 2.451 177.385 174.700 0.391 0.000 1.039 178 T CA 1.949 64.138 62.100 0.148 0.000 1.142 178 T CB -0.347 68.569 68.868 0.080 0.000 0.868 178 T HN 0.672 nan 8.240 nan 0.000 0.435 179 T N -0.329 114.452 114.554 0.377 0.000 3.163 179 T HA 0.125 4.473 4.350 -0.003 0.000 0.252 179 T C 1.001 175.899 174.700 0.329 0.000 1.056 179 T CA -0.115 62.226 62.100 0.403 0.000 0.947 179 T CB -0.049 69.013 68.868 0.324 0.000 1.016 179 T HN 0.105 nan 8.240 nan 0.000 0.554 180 D N 1.608 122.226 120.400 0.362 0.000 2.309 180 D HA -0.083 4.555 4.640 -0.003 0.000 0.212 180 D C 1.609 178.112 176.300 0.338 0.000 0.968 180 D CA 0.937 55.109 54.000 0.288 0.000 0.882 180 D CB -0.219 40.719 40.800 0.230 0.000 0.918 180 D HN 0.761 nan 8.370 nan 0.000 0.503 181 Y N 0.767 121.305 120.300 0.396 0.000 2.256 181 Y HA -0.081 4.467 4.550 -0.003 0.000 0.288 181 Y C 2.139 178.162 175.900 0.206 0.000 1.155 181 Y CA 1.102 59.381 58.100 0.299 0.000 1.203 181 Y CB -0.639 37.821 38.460 0.000 0.000 0.980 181 Y HN -0.091 nan 8.280 nan 0.000 0.530 182 A N 0.904 123.325 122.820 -0.665 0.000 2.121 182 A HA -0.023 4.295 4.320 -0.003 0.000 0.218 182 A C 2.185 179.839 177.584 0.117 0.000 1.154 182 A CA 2.041 53.826 52.037 -0.420 0.000 0.679 182 A CB -1.168 17.725 19.000 -0.178 0.000 0.795 182 A HN 0.686 nan 8.150 nan 0.000 0.458 183 V N -3.766 116.243 119.914 0.159 0.000 2.690 183 V HA 0.038 4.156 4.120 -0.003 0.000 0.240 183 V C 1.784 178.103 176.094 0.374 0.000 1.078 183 V CA 1.175 63.663 62.300 0.315 0.000 1.102 183 V CB -0.948 31.010 31.823 0.224 0.000 0.800 183 V HN 0.419 nan 8.190 nan 0.000 0.479 184 E N 0.656 120.970 120.200 0.190 0.000 2.097 184 E HA -0.232 4.117 4.350 -0.003 0.000 0.196 184 E C 2.117 178.679 176.600 -0.063 0.000 1.000 184 E CA 2.165 58.638 56.400 0.121 0.000 0.804 184 E CB -0.339 29.467 29.700 0.177 0.000 0.740 184 E HN 0.699 nan 8.360 nan 0.000 0.454 185 I N 0.221 120.508 120.570 -0.472 0.000 2.335 185 I HA -0.297 3.872 4.170 -0.003 0.000 0.251 185 I C 1.595 177.506 176.117 -0.343 0.000 1.129 185 I CA 1.168 62.031 61.300 -0.728 0.000 1.402 185 I CB 0.017 37.701 38.000 -0.526 0.000 1.069 185 I HN 0.053 nan 8.210 nan 0.000 0.424 186 F N -0.310 119.590 119.950 -0.085 0.000 2.234 186 F HA -0.200 4.326 4.527 -0.003 0.000 0.299 186 F C 2.052 177.791 175.800 -0.103 0.000 1.087 186 F CA 1.329 59.252 58.000 -0.128 0.000 1.340 186 F CB -0.720 38.215 39.000 -0.107 0.000 1.031 186 F HN 0.058 nan 8.300 nan 0.000 0.500 187 Y N -1.670 118.705 120.300 0.125 0.000 2.200 187 Y HA -0.244 4.305 4.550 -0.002 0.000 0.290 187 Y C 2.269 178.165 175.900 -0.007 0.000 1.137 187 Y CA 1.282 59.421 58.100 0.066 0.000 1.163 187 Y CB -1.214 37.300 38.460 0.091 0.000 0.988 187 Y HN 0.006 nan 8.280 nan 0.000 0.518 188 Y N -0.908 119.451 120.300 0.099 0.000 2.200 188 Y HA -0.168 4.380 4.550 -0.003 0.000 0.290 188 Y C 2.518 178.379 175.900 -0.066 0.000 1.137 188 Y CA 0.856 59.013 58.100 0.095 0.000 1.163 188 Y CB -0.987 37.615 38.460 0.237 0.000 0.988 188 Y HN 0.080 nan 8.280 nan 0.000 0.518 189 A N -0.297 122.339 122.820 -0.307 0.000 1.865 189 A HA -0.177 4.141 4.320 -0.003 0.000 0.217 189 A C 2.398 179.769 177.584 -0.355 0.000 1.191 189 A CA 2.165 53.656 52.037 -0.909 0.000 0.623 189 A CB -1.283 16.944 19.000 -1.288 0.000 0.826 189 A HN 0.228 nan 8.150 nan 0.000 0.444 190 V N 0.308 120.092 119.914 -0.217 0.000 2.469 190 V HA -0.194 3.924 4.120 -0.003 0.000 0.251 190 V C 2.012 178.062 176.094 -0.074 0.000 1.064 190 V CA 2.044 64.267 62.300 -0.128 0.000 1.066 190 V CB -0.544 31.205 31.823 -0.123 0.000 0.667 190 V HN 0.396 nan 8.190 nan 0.000 0.461 191 K N -0.314 120.054 120.400 -0.052 0.000 2.458 191 K HA 0.146 4.464 4.320 -0.003 0.000 0.194 191 K C 0.668 177.286 176.600 0.030 0.000 1.024 191 K CA -0.190 56.084 56.287 -0.021 0.000 1.108 191 K CB 0.002 32.473 32.500 -0.049 0.000 0.846 191 K HN 0.240 nan 8.250 nan 0.000 0.518 192 R N 1.136 121.671 120.500 0.059 0.000 3.525 192 R HA -0.170 4.168 4.340 -0.003 0.000 0.276 192 R C -0.793 175.631 176.300 0.207 0.000 1.116 192 R CA 0.646 56.836 56.100 0.149 0.000 0.745 192 R CB -2.141 28.218 30.300 0.097 0.000 1.185 192 R HN 0.379 nan 8.270 nan 0.000 0.454 193 E N -0.021 120.342 120.200 0.272 0.000 2.221 193 E HA 0.275 4.624 4.350 -0.003 0.000 0.268 193 E C -0.348 176.547 176.600 0.492 0.000 0.933 193 E CA -1.187 55.397 56.400 0.307 0.000 0.809 193 E CB 1.534 31.362 29.700 0.214 0.000 1.190 193 E HN 0.041 nan 8.360 nan 0.000 0.406 194 K N 2.423 123.030 120.400 0.346 0.000 2.383 194 K HA 0.023 4.342 4.320 -0.003 0.000 0.286 194 K C -1.248 175.529 176.600 0.296 0.000 1.051 194 K CA -0.101 56.326 56.287 0.234 0.000 0.974 194 K CB 0.272 32.817 32.500 0.075 0.000 0.968 194 K HN 0.410 nan 8.250 nan 0.000 0.475 195 Y N 4.104 124.428 120.300 0.039 0.000 2.327 195 Y HA 0.183 4.731 4.550 -0.003 0.000 0.336 195 Y C -0.496 175.196 175.900 -0.346 0.000 1.035 195 Y CA -0.672 57.249 58.100 -0.298 0.000 1.165 195 Y CB 0.929 39.305 38.460 -0.139 0.000 1.181 195 Y HN 0.472 nan 8.280 nan 0.000 0.494 196 K N 7.215 127.029 120.400 -0.978 0.000 2.263 196 K HA 0.327 4.645 4.320 -0.003 0.000 0.282 196 K C -1.126 174.791 176.600 -1.139 0.000 1.089 196 K CA -0.428 55.377 56.287 -0.804 0.000 0.907 196 K CB -0.071 32.176 32.500 -0.421 0.000 1.148 196 K HN 0.804 nan 8.250 nan 0.000 0.470 197 C N 6.004 124.726 119.300 -0.963 0.000 2.435 197 C HA 0.254 4.712 4.460 -0.003 0.000 0.375 197 C C 1.157 175.935 174.990 -0.354 0.000 1.281 197 C CA -0.695 57.917 59.018 -0.676 0.000 1.963 197 C CB -0.773 26.717 27.740 -0.417 0.000 2.490 197 C HN 0.968 nan 8.230 nan 0.000 0.557 198 Y N 4.018 124.200 120.300 -0.197 0.000 2.466 198 Y HA 0.519 5.068 4.550 -0.002 0.000 0.272 198 Y C 0.083 175.899 175.900 -0.140 0.000 1.169 198 Y CA -0.465 57.551 58.100 -0.139 0.000 1.285 198 Y CB -0.554 37.839 38.460 -0.112 0.000 1.078 198 Y HN 0.400 nan 8.280 nan 0.000 0.523 199 L N 1.545 122.458 121.223 -0.517 0.000 2.334 199 L HA 0.747 5.085 4.340 -0.003 0.000 0.276 199 L C 0.372 177.087 176.870 -0.258 0.000 1.014 199 L CA -1.487 53.119 54.840 -0.391 0.000 0.815 199 L CB 1.550 43.235 42.059 -0.622 0.000 1.268 199 L HN 0.192 nan 8.230 nan 0.000 0.428 200 A N 4.201 126.898 122.820 -0.205 0.000 2.555 200 A HA 0.171 4.489 4.320 -0.003 0.000 0.233 200 A C -1.345 176.021 177.584 -0.363 0.000 1.060 200 A CA -0.733 51.163 52.037 -0.236 0.000 0.759 200 A CB -0.317 18.577 19.000 -0.176 0.000 0.995 200 A HN 0.669 nan 8.150 nan 0.000 0.506 201 P HA -0.141 nan 4.420 nan 0.000 0.221 201 P C 0.539 177.644 177.300 -0.325 0.000 1.145 201 P CA 1.270 63.876 63.100 -0.822 0.000 0.795 201 P CB 0.152 31.109 31.700 -1.239 0.000 0.775 202 N N -0.527 118.037 118.700 -0.226 0.000 2.238 202 N HA 0.035 4.773 4.740 -0.003 0.000 0.222 202 N C 0.291 175.770 175.510 -0.052 0.000 1.133 202 N CA -0.222 52.768 53.050 -0.101 0.000 0.854 202 N CB -0.143 38.292 38.487 -0.087 0.000 1.041 202 N HN -0.080 nan 8.380 nan 0.000 0.510 203 R N 1.656 122.112 120.500 -0.073 0.000 2.609 203 R HA 0.233 4.571 4.340 -0.003 0.000 0.271 203 R C -0.506 175.821 176.300 0.046 0.000 1.403 203 R CA -0.156 55.924 56.100 -0.034 0.000 1.138 203 R CB -0.786 29.459 30.300 -0.092 0.000 1.142 203 R HN 0.018 nan 8.270 nan 0.000 0.559 204 A N 4.888 127.747 122.820 0.066 0.000 2.409 204 A HA 0.498 4.816 4.320 -0.003 0.000 0.262 204 A C -0.644 177.002 177.584 0.102 0.000 1.113 204 A CA -0.199 51.896 52.037 0.097 0.000 0.790 204 A CB 0.263 19.314 19.000 0.085 0.000 1.046 204 A HN 0.694 nan 8.150 nan 0.000 0.496 205 L N 3.339 124.605 121.223 0.072 0.000 2.415 205 L HA 0.537 4.875 4.340 -0.003 0.000 0.256 205 L C -2.493 174.356 176.870 -0.035 0.000 1.010 205 L CA -2.153 52.738 54.840 0.084 0.000 0.826 205 L CB 3.178 45.343 42.059 0.175 0.000 1.405 205 L HN 0.485 nan 8.230 nan 0.000 0.410 206 P HA 0.380 nan 4.420 nan 0.000 0.284 206 P C -1.395 175.882 177.300 -0.038 0.000 1.253 206 P CA -0.343 62.753 63.100 -0.007 0.000 0.800 206 P CB 1.704 33.428 31.700 0.039 0.000 0.961 207 M N 2.535 122.100 119.600 -0.059 0.000 2.683 207 M HA 0.584 5.062 4.480 -0.003 0.000 0.274 207 M C -0.093 176.122 176.300 -0.141 0.000 1.272 207 M CA -0.728 54.574 55.300 0.003 0.000 0.833 207 M CB 2.603 35.246 32.600 0.071 0.000 1.708 207 M HN 0.487 nan 8.290 nan 0.000 0.463 208 M N -0.097 119.502 119.600 -0.001 0.000 2.732 208 M HA 0.521 4.999 4.480 -0.003 0.000 0.272 208 M C -2.212 174.214 176.300 0.210 0.000 1.203 208 M CA -0.912 54.340 55.300 -0.080 0.000 0.841 208 M CB 2.550 35.137 32.600 -0.022 0.000 1.685 208 M HN 0.519 nan 8.290 nan 0.000 0.492 209 Y N 2.097 122.444 120.300 0.079 0.000 2.304 209 Y HA 0.367 4.915 4.550 -0.003 0.000 0.328 209 Y C 1.124 176.962 175.900 -0.103 0.000 1.123 209 Y CA -0.646 57.468 58.100 0.023 0.000 1.218 209 Y CB 1.673 40.145 38.460 0.019 0.000 1.207 209 Y HN 0.972 nan 8.280 nan 0.000 0.495 210 M N 7.492 126.894 119.600 -0.331 0.000 2.103 210 M HA -0.174 4.305 4.480 -0.003 0.000 0.255 210 M C -1.155 174.860 176.300 -0.474 0.000 1.074 210 M CA 2.287 57.314 55.300 -0.456 0.000 1.090 210 M CB -1.391 30.872 32.600 -0.562 0.000 1.325 210 M HN 0.558 nan 8.290 nan 0.000 0.403 211 P HA -0.171 nan 4.420 nan 0.000 0.216 211 P C 0.682 177.887 177.300 -0.159 0.000 1.150 211 P CA 1.698 64.556 63.100 -0.402 0.000 0.837 211 P CB -0.385 31.030 31.700 -0.476 0.000 0.786 212 D N -0.395 119.983 120.400 -0.037 0.000 2.194 212 D HA 0.001 4.639 4.640 -0.003 0.000 0.204 212 D C 2.095 178.487 176.300 0.153 0.000 0.964 212 D CA 1.027 55.105 54.000 0.130 0.000 0.846 212 D CB -0.262 40.667 40.800 0.215 0.000 0.962 212 D HN 0.100 nan 8.370 nan 0.000 0.490 213 A N 0.974 123.818 122.820 0.040 0.000 1.898 213 A HA -0.093 4.225 4.320 -0.003 0.000 0.216 213 A C 2.368 180.000 177.584 0.080 0.000 1.181 213 A CA 0.759 52.849 52.037 0.087 0.000 0.620 213 A CB -0.650 18.168 19.000 -0.303 0.000 0.819 213 A HN 0.152 nan 8.150 nan 0.000 0.442 214 L N -0.603 120.500 121.223 -0.200 0.000 2.027 214 L HA -0.185 4.153 4.340 -0.003 0.000 0.206 214 L C 2.649 179.348 176.870 -0.285 0.000 1.074 214 L CA 1.944 56.528 54.840 -0.425 0.000 0.745 214 L CB -0.503 40.934 42.059 -1.037 0.000 0.898 214 L HN 0.454 nan 8.230 nan 0.000 0.433 215 K N 0.518 120.822 120.400 -0.160 0.000 2.103 215 K HA -0.210 4.108 4.320 -0.003 0.000 0.207 215 K C 2.102 178.871 176.600 0.280 0.000 1.048 215 K CA 1.425 57.811 56.287 0.165 0.000 0.930 215 K CB -0.065 32.562 32.500 0.212 0.000 0.716 215 K HN 0.281 nan 8.250 nan 0.000 0.444 216 A N 1.151 124.180 122.820 0.347 0.000 1.898 216 A HA -0.140 4.179 4.320 -0.003 0.000 0.216 216 A C 2.030 179.767 177.584 0.254 0.000 1.181 216 A CA 1.171 53.523 52.037 0.524 0.000 0.620 216 A CB -0.550 18.838 19.000 0.646 0.000 0.819 216 A HN 0.358 nan 8.150 nan 0.000 0.442 217 L N 0.388 121.737 121.223 0.211 0.000 2.046 217 L HA -0.132 4.206 4.340 -0.003 0.000 0.208 217 L C 2.612 179.620 176.870 0.230 0.000 1.077 217 L CA 2.296 57.227 54.840 0.153 0.000 0.747 217 L CB -0.395 41.823 42.059 0.265 0.000 0.896 217 L HN 0.387 nan 8.230 nan 0.000 0.432 218 V N -4.166 115.927 119.914 0.298 0.000 2.548 218 V HA -0.130 3.988 4.120 -0.003 0.000 0.249 218 V C 2.080 178.369 176.094 0.325 0.000 1.055 218 V CA 1.673 64.229 62.300 0.426 0.000 1.065 218 V CB -0.891 31.214 31.823 0.469 0.000 0.681 218 V HN 0.295 nan 8.190 nan 0.000 0.462 219 D N 0.581 121.117 120.400 0.226 0.000 2.144 219 D HA -0.111 4.527 4.640 -0.003 0.000 0.199 219 D C 1.947 178.188 176.300 -0.099 0.000 0.984 219 D CA 1.718 55.830 54.000 0.186 0.000 0.834 219 D CB -0.251 40.789 40.800 0.401 0.000 0.955 219 D HN 0.508 nan 8.370 nan 0.000 0.465 220 L N -0.038 120.868 121.223 -0.529 0.000 2.056 220 L HA -0.164 4.174 4.340 -0.003 0.000 0.207 220 L C 2.190 178.816 176.870 -0.407 0.000 1.078 220 L CA 1.475 55.700 54.840 -1.025 0.000 0.749 220 L CB -0.863 40.457 42.059 -1.231 0.000 0.901 220 L HN 0.037 nan 8.230 nan 0.000 0.433 221 Y N 1.032 121.181 120.300 -0.251 0.000 2.165 221 Y HA -0.235 4.313 4.550 -0.003 0.000 0.286 221 Y C 2.179 178.027 175.900 -0.086 0.000 1.155 221 Y CA 2.299 60.310 58.100 -0.147 0.000 1.164 221 Y CB -0.299 38.215 38.460 0.090 0.000 0.978 221 Y HN 0.451 nan 8.280 nan 0.000 0.513 222 E N 0.699 120.802 120.200 -0.162 0.000 2.478 222 E HA 0.198 4.546 4.350 -0.003 0.000 0.194 222 E C 0.869 177.384 176.600 -0.141 0.000 1.045 222 E CA 0.220 56.485 56.400 -0.225 0.000 0.868 222 E CB -0.102 29.590 29.700 -0.013 0.000 0.885 222 E HN 0.424 nan 8.360 nan 0.000 0.505 223 A N 2.135 124.877 122.820 -0.131 0.000 2.586 223 A HA -0.078 4.241 4.320 -0.003 0.000 0.231 223 A C 0.038 177.586 177.584 -0.061 0.000 1.055 223 A CA 0.056 52.057 52.037 -0.060 0.000 0.756 223 A CB 0.188 19.123 19.000 -0.107 0.000 0.988 223 A HN -0.012 nan 8.150 nan 0.000 0.509 224 D N 0.995 121.393 120.400 -0.003 0.000 2.425 224 D HA 0.116 4.755 4.640 -0.003 0.000 0.247 224 D C 1.392 177.682 176.300 -0.016 0.000 1.147 224 D CA 0.137 54.131 54.000 -0.010 0.000 0.879 224 D CB 0.647 41.458 40.800 0.017 0.000 1.179 224 D HN 0.544 nan 8.370 nan 0.000 0.456 225 R N 1.439 121.915 120.500 -0.039 0.000 2.120 225 R HA -0.132 4.207 4.340 -0.003 0.000 0.234 225 R C 1.469 177.758 176.300 -0.019 0.000 1.123 225 R CA 1.109 57.178 56.100 -0.052 0.000 0.975 225 R CB 0.028 30.292 30.300 -0.059 0.000 0.866 225 R HN 0.542 nan 8.270 nan 0.000 0.446 226 D N 0.761 121.163 120.400 0.003 0.000 2.218 226 D HA -0.179 4.460 4.640 -0.003 0.000 0.204 226 D C 1.132 177.454 176.300 0.037 0.000 0.976 226 D CA 1.179 55.191 54.000 0.020 0.000 0.853 226 D CB -0.046 40.767 40.800 0.020 0.000 0.939 226 D HN 0.077 nan 8.370 nan 0.000 0.481 227 K N -0.040 120.390 120.400 0.050 0.000 2.379 227 K HA 0.178 4.496 4.320 -0.003 0.000 0.194 227 K C 0.946 177.622 176.600 0.126 0.000 1.031 227 K CA -0.184 56.153 56.287 0.082 0.000 1.037 227 K CB 0.613 33.169 32.500 0.093 0.000 0.824 227 K HN 0.271 nan 8.250 nan 0.000 0.516 228 L N 2.615 123.902 121.223 0.107 0.000 2.382 228 L HA 0.023 4.361 4.340 -0.003 0.000 0.259 228 L C 1.558 178.498 176.870 0.115 0.000 1.291 228 L CA -0.219 54.718 54.840 0.161 0.000 1.176 228 L CB 0.273 42.368 42.059 0.061 0.000 1.373 228 L HN -0.124 nan 8.230 nan 0.000 0.426 229 V N 3.699 123.700 119.914 0.146 0.000 2.379 229 V HA -0.166 3.953 4.120 -0.003 0.000 0.243 229 V C 1.781 177.897 176.094 0.036 0.000 1.035 229 V CA 1.263 63.611 62.300 0.080 0.000 1.035 229 V CB 0.326 32.193 31.823 0.073 0.000 0.673 229 V HN 0.699 nan 8.190 nan 0.000 0.457 230 L N 0.041 121.270 121.223 0.009 0.000 2.044 230 L HA -0.074 4.264 4.340 -0.003 0.000 0.205 230 L C 2.445 179.163 176.870 -0.253 0.000 1.075 230 L CA 2.373 57.087 54.840 -0.210 0.000 0.747 230 L CB -0.387 41.357 42.059 -0.525 0.000 0.903 230 L HN 0.650 nan 8.230 nan 0.000 0.435 231 R N -0.783 119.636 120.500 -0.135 0.000 1.384 231 R HA -0.257 4.081 4.340 -0.003 0.000 0.053 231 R C -0.008 176.268 176.300 -0.041 0.000 0.951 231 R CA 1.945 58.058 56.100 0.022 0.000 1.970 231 R CB -1.130 29.132 30.300 -0.064 0.000 0.294 231 R HN 0.435 nan 8.270 nan 0.000 0.723 232 N N -0.003 118.590 118.700 -0.178 0.000 2.314 232 N HA 0.402 5.140 4.740 -0.003 0.000 0.304 232 N C 0.035 175.417 175.510 -0.215 0.000 1.073 232 N CA 0.587 53.562 53.050 -0.126 0.000 0.822 232 N CB 1.843 40.298 38.487 -0.053 0.000 1.280 232 N HN 0.627 nan 8.380 nan 0.000 0.489 233 G N 1.196 109.912 108.800 -0.140 0.000 2.130 233 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.216 233 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.216 233 G C -0.667 174.174 174.900 -0.098 0.000 0.999 233 G CA -0.328 44.693 45.100 -0.131 0.000 0.686 233 G HN 0.547 nan 8.290 nan 0.000 0.515 234 Y N 1.380 121.688 120.300 0.014 0.000 2.677 234 Y HA 0.239 4.787 4.550 -0.003 0.000 0.335 234 Y C 1.153 177.035 175.900 -0.031 0.000 1.162 234 Y CA -0.327 57.801 58.100 0.046 0.000 1.483 234 Y CB 0.260 38.852 38.460 0.220 0.000 1.209 234 Y HN 0.152 nan 8.280 nan 0.000 0.528 235 N N 2.142 120.910 118.700 0.113 0.000 2.492 235 N HA 0.288 5.027 4.740 -0.003 0.000 0.260 235 N C -0.972 174.482 175.510 -0.093 0.000 1.215 235 N CA -0.084 52.995 53.050 0.048 0.000 0.923 235 N CB 1.301 39.834 38.487 0.076 0.000 1.092 235 N HN 0.372 nan 8.380 nan 0.000 0.448 236 V N 0.603 120.434 119.914 -0.139 0.000 2.851 236 V HA 0.610 4.729 4.120 -0.003 0.000 0.307 236 V C -0.396 175.639 176.094 -0.099 0.000 1.129 236 V CA -0.303 61.779 62.300 -0.363 0.000 0.932 236 V CB 2.172 33.688 31.823 -0.511 0.000 1.024 236 V HN 0.826 nan 8.190 nan 0.000 0.426 237 T N 3.299 117.859 114.554 0.010 0.000 2.718 237 T HA 0.751 5.099 4.350 -0.003 0.000 0.306 237 T C 0.137 174.912 174.700 0.125 0.000 1.485 237 T CA 0.680 62.822 62.100 0.071 0.000 0.997 237 T CB 1.847 70.735 68.868 0.033 0.000 1.504 237 T HN 1.015 nan 8.240 nan 0.000 0.497 238 A N 0.328 123.069 122.820 -0.132 0.000 1.917 238 A HA 0.697 5.015 4.320 -0.003 0.000 0.200 238 A C -0.725 176.704 177.584 -0.259 0.000 1.671 238 A CA 0.410 52.269 52.037 -0.296 0.000 1.034 238 A CB 0.276 18.853 19.000 -0.705 0.000 1.057 238 A HN 1.013 nan 8.150 nan 0.000 0.507 239 Y N -3.207 117.181 120.300 0.147 0.000 2.750 239 Y HA 0.746 5.294 4.550 -0.003 0.000 0.335 239 Y C -0.708 175.223 175.900 0.051 0.000 1.252 239 Y CA -1.478 56.702 58.100 0.134 0.000 1.064 239 Y CB 0.255 38.840 38.460 0.208 0.000 1.321 239 Y HN -0.159 nan 8.280 nan 0.000 0.451 240 T N 2.567 117.306 114.554 0.308 0.000 2.886 240 T HA 0.761 5.109 4.350 -0.003 0.000 0.292 240 T C -1.635 173.179 174.700 0.190 0.000 1.012 240 T CA -0.567 61.597 62.100 0.107 0.000 0.982 240 T CB 1.036 69.961 68.868 0.094 0.000 1.018 240 T HN 0.700 nan 8.240 nan 0.000 0.451 241 F N -0.688 119.388 119.950 0.209 0.000 2.713 241 F HA 0.797 5.322 4.527 -0.003 0.000 0.311 241 F C -0.187 175.725 175.800 0.186 0.000 1.141 241 F CA -1.327 56.772 58.000 0.165 0.000 0.939 241 F CB 0.523 39.601 39.000 0.130 0.000 1.325 241 F HN 0.523 nan 8.300 nan 0.000 0.453 242 T N -2.252 112.599 114.554 0.494 0.000 2.944 242 T HA 0.553 4.902 4.350 -0.003 0.000 0.284 242 T C -2.481 172.495 174.700 0.460 0.000 1.010 242 T CA -2.185 60.126 62.100 0.352 0.000 1.025 242 T CB 2.011 70.976 68.868 0.161 0.000 1.079 242 T HN 0.395 nan 8.240 nan 0.000 0.516 243 P HA -0.129 nan 4.420 nan 0.000 0.215 243 P C 2.015 179.528 177.300 0.355 0.000 1.153 243 P CA 1.545 64.877 63.100 0.386 0.000 0.853 243 P CB -0.115 31.588 31.700 0.004 0.000 0.788 244 S N -0.472 115.366 115.700 0.229 0.000 2.382 244 S HA -0.216 4.252 4.470 -0.003 0.000 0.228 244 S C 1.899 176.656 174.600 0.261 0.000 1.027 244 S CA 1.323 59.680 58.200 0.261 0.000 0.991 244 S CB -1.185 62.063 63.200 0.080 0.000 0.823 244 S HN 0.192 nan 8.310 nan 0.000 0.469 245 E N 0.734 121.048 120.200 0.190 0.000 2.047 245 E HA -0.031 4.317 4.350 -0.003 0.000 0.191 245 E C 2.075 178.689 176.600 0.023 0.000 0.987 245 E CA 1.133 57.605 56.400 0.119 0.000 0.799 245 E CB -0.319 29.470 29.700 0.148 0.000 0.752 245 E HN 0.434 nan 8.360 nan 0.000 0.449 246 L N 0.614 121.810 121.223 -0.046 0.000 2.042 246 L HA -0.218 4.120 4.340 -0.003 0.000 0.210 246 L C 2.268 179.090 176.870 -0.080 0.000 1.076 246 L CA 1.696 56.360 54.840 -0.294 0.000 0.749 246 L CB -0.663 41.103 42.059 -0.488 0.000 0.893 246 L HN 0.179 nan 8.230 nan 0.000 0.432 247 Y N -0.407 119.893 120.300 -0.000 0.000 2.081 247 Y HA -0.318 4.230 4.550 -0.003 0.000 0.280 247 Y C 2.935 178.869 175.900 0.056 0.000 1.163 247 Y CA 2.101 60.249 58.100 0.080 0.000 1.135 247 Y CB -0.976 37.538 38.460 0.091 0.000 0.970 247 Y HN 0.353 nan 8.280 nan 0.000 0.498 248 S N -0.200 115.408 115.700 -0.153 0.000 2.370 248 S HA -0.232 4.236 4.470 -0.003 0.000 0.226 248 S C 2.035 176.517 174.600 -0.196 0.000 1.033 248 S CA 1.843 59.894 58.200 -0.249 0.000 1.011 248 S CB -0.372 62.794 63.200 -0.056 0.000 0.852 248 S HN 0.613 nan 8.310 nan 0.000 0.457 249 K N 0.301 120.616 120.400 -0.142 0.000 2.097 249 K HA 0.049 4.368 4.320 -0.003 0.000 0.205 249 K C 2.045 178.562 176.600 -0.138 0.000 1.050 249 K CA 1.568 57.776 56.287 -0.131 0.000 0.938 249 K CB -0.288 32.124 32.500 -0.146 0.000 0.718 249 K HN 0.452 nan 8.250 nan 0.000 0.442 250 I N 1.127 121.597 120.570 -0.168 0.000 2.315 250 I HA -0.239 3.929 4.170 -0.003 0.000 0.248 250 I C 2.351 178.405 176.117 -0.105 0.000 1.117 250 I CA 0.983 62.180 61.300 -0.171 0.000 1.404 250 I CB -0.166 37.656 38.000 -0.296 0.000 1.071 250 I HN 0.095 nan 8.210 nan 0.000 0.419 251 K N 1.059 121.382 120.400 -0.128 0.000 2.152 251 K HA -0.199 4.119 4.320 -0.003 0.000 0.206 251 K C 1.797 178.342 176.600 -0.091 0.000 1.048 251 K CA 1.370 57.581 56.287 -0.126 0.000 0.933 251 K CB -0.120 32.133 32.500 -0.411 0.000 0.721 251 K HN 0.461 nan 8.250 nan 0.000 0.447 252 E N -0.284 119.856 120.200 -0.100 0.000 2.265 252 E HA -0.180 4.168 4.350 -0.003 0.000 0.196 252 E C 1.933 178.502 176.600 -0.051 0.000 0.996 252 E CA 0.954 57.312 56.400 -0.070 0.000 0.832 252 E CB 0.068 29.728 29.700 -0.067 0.000 0.756 252 E HN 0.181 nan 8.360 nan 0.000 0.491 253 R N -0.271 120.196 120.500 -0.054 0.000 2.195 253 R HA 0.250 4.588 4.340 -0.003 0.000 0.197 253 R C 0.534 176.811 176.300 -0.037 0.000 0.990 253 R CA 0.407 56.479 56.100 -0.046 0.000 1.048 253 R CB 0.826 31.095 30.300 -0.051 0.000 0.997 253 R HN -0.012 nan 8.270 nan 0.000 0.502 254 I N 2.245 122.798 120.570 -0.028 0.000 2.623 254 I HA 0.199 4.367 4.170 -0.003 0.000 0.275 254 I C -1.930 174.237 176.117 0.083 0.000 1.108 254 I CA -1.695 59.608 61.300 0.005 0.000 1.120 254 I CB 2.350 40.319 38.000 -0.052 0.000 1.249 254 I HN -0.088 nan 8.210 nan 0.000 0.500 255 P HA -0.115 nan 4.420 nan 0.000 0.223 255 P C 0.238 177.587 177.300 0.082 0.000 1.151 255 P CA 1.103 64.228 63.100 0.042 0.000 0.787 255 P CB 0.140 31.846 31.700 0.009 0.000 0.788 256 E N 0.684 120.947 120.200 0.106 0.000 2.452 256 E HA 0.320 4.668 4.350 -0.003 0.000 0.293 256 E C -0.202 176.531 176.600 0.221 0.000 1.535 256 E CA -0.388 56.083 56.400 0.118 0.000 1.816 256 E CB -1.265 28.484 29.700 0.081 0.000 1.494 256 E HN 0.310 nan 8.360 nan 0.000 0.464 257 F N -0.062 119.921 119.950 0.056 0.000 2.628 257 F HA 0.489 5.014 4.527 -0.003 0.000 0.309 257 F C -1.226 174.699 175.800 0.208 0.000 1.108 257 F CA -0.852 57.213 58.000 0.109 0.000 0.971 257 F CB 1.459 40.510 39.000 0.085 0.000 1.279 257 F HN 0.054 nan 8.300 nan 0.000 0.441 258 E N 5.202 125.176 120.200 -0.376 0.000 2.446 258 E HA 0.753 5.101 4.350 -0.003 0.000 0.267 258 E C -1.827 174.428 176.600 -0.575 0.000 0.955 258 E CA -1.175 54.969 56.400 -0.427 0.000 0.842 258 E CB 3.212 32.811 29.700 -0.169 0.000 1.504 258 E HN 0.841 nan 8.360 nan 0.000 0.438 259 I N -0.128 120.033 120.570 -0.682 0.000 2.918 259 I HA 0.285 4.453 4.170 -0.003 0.000 0.301 259 I C -1.975 173.707 176.117 -0.726 0.000 1.312 259 I CA -0.525 60.342 61.300 -0.723 0.000 1.007 259 I CB 2.257 39.633 38.000 -1.040 0.000 1.281 259 I HN 0.827 nan 8.210 nan 0.000 0.440 260 E N 4.622 124.383 120.200 -0.731 0.000 2.343 260 E HA 0.455 4.804 4.350 -0.003 0.000 0.270 260 E C -2.072 174.042 176.600 -0.810 0.000 0.895 260 E CA -0.784 55.246 56.400 -0.618 0.000 0.767 260 E CB 2.125 31.629 29.700 -0.326 0.000 1.248 260 E HN 0.464 nan 8.360 nan 0.000 0.440 261 Y N 0.684 120.855 120.300 -0.214 0.000 2.328 261 Y HA 0.399 4.948 4.550 -0.003 0.000 0.333 261 Y C -0.271 175.535 175.900 -0.156 0.000 0.958 261 Y CA -0.820 57.155 58.100 -0.208 0.000 1.167 261 Y CB 2.051 40.398 38.460 -0.189 0.000 1.151 261 Y HN 0.393 nan 8.280 nan 0.000 0.470 262 K N 3.160 123.534 120.400 -0.042 0.000 2.687 262 K HA 0.272 4.590 4.320 -0.003 0.000 0.197 262 K C -1.019 175.583 176.600 0.002 0.000 1.049 262 K CA -0.484 55.788 56.287 -0.026 0.000 1.030 262 K CB 0.639 33.106 32.500 -0.055 0.000 1.261 262 K HN 0.635 nan 8.250 nan 0.000 0.565 263 E N 1.644 121.851 120.200 0.011 0.000 2.413 263 E HA -0.027 4.321 4.350 -0.003 0.000 0.263 263 E C -0.031 176.597 176.600 0.046 0.000 1.015 263 E CA 0.457 56.869 56.400 0.020 0.000 0.916 263 E CB 0.543 30.236 29.700 -0.013 0.000 0.947 263 E HN 0.490 nan 8.360 nan 0.000 0.440 264 D N 0.776 121.216 120.400 0.067 0.000 2.846 264 D HA 0.099 4.737 4.640 -0.003 0.000 0.273 264 D C 0.604 176.950 176.300 0.078 0.000 1.145 264 D CA -0.781 53.278 54.000 0.097 0.000 1.091 264 D CB -0.515 40.367 40.800 0.137 0.000 1.364 264 D HN 0.402 nan 8.370 nan 0.000 0.613 265 F N -0.280 119.661 119.950 -0.015 0.000 2.250 265 F HA 0.082 4.609 4.527 -0.000 0.000 0.301 265 F C 1.932 177.711 175.800 -0.034 0.000 1.077 265 F CA 0.617 58.601 58.000 -0.027 0.000 1.348 265 F CB -0.288 38.692 39.000 -0.033 0.000 1.040 265 F HN -0.001 nan 8.300 nan 0.000 0.509 266 R N 0.440 120.385 120.500 -0.926 0.000 2.148 266 R HA -0.147 4.192 4.340 -0.003 0.000 0.227 266 R C 1.637 177.766 176.300 -0.285 0.000 1.103 266 R CA 1.541 57.225 56.100 -0.695 0.000 0.983 266 R CB -0.613 29.322 30.300 -0.608 0.000 0.874 266 R HN 0.407 nan 8.270 nan 0.000 0.451 267 D N 0.541 120.848 120.400 -0.155 0.000 2.183 267 D HA -0.103 4.536 4.640 -0.003 0.000 0.203 267 D C 1.437 177.650 176.300 -0.146 0.000 0.969 267 D CA 0.936 54.859 54.000 -0.128 0.000 0.842 267 D CB 0.304 41.054 40.800 -0.083 0.000 0.957 267 D HN -0.078 nan 8.370 nan 0.000 0.484 268 K N 0.257 120.588 120.400 -0.115 0.000 2.097 268 K HA -0.057 4.261 4.320 -0.003 0.000 0.205 268 K C 2.232 178.739 176.600 -0.155 0.000 1.050 268 K CA 0.557 56.794 56.287 -0.083 0.000 0.938 268 K CB -0.310 32.186 32.500 -0.007 0.000 0.718 268 K HN 0.367 nan 8.250 nan 0.000 0.442 269 I N 1.200 121.623 120.570 -0.245 0.000 2.163 269 I HA -0.242 3.926 4.170 -0.003 0.000 0.240 269 I C 2.478 178.119 176.117 -0.794 0.000 1.081 269 I CA 1.183 62.229 61.300 -0.422 0.000 1.353 269 I CB -0.504 37.228 38.000 -0.447 0.000 1.054 269 I HN 0.044 nan 8.210 nan 0.000 0.407 270 A N 0.824 123.204 122.820 -0.734 0.000 1.986 270 A HA -0.216 4.103 4.320 -0.003 0.000 0.220 270 A C 2.462 179.870 177.584 -0.293 0.000 1.171 270 A CA 1.922 53.578 52.037 -0.635 0.000 0.640 270 A CB -0.822 18.012 19.000 -0.276 0.000 0.811 270 A HN 0.477 nan 8.150 nan 0.000 0.451 271 A N -0.458 122.237 122.820 -0.209 0.000 2.125 271 A HA -0.027 4.291 4.320 -0.003 0.000 0.219 271 A C 2.158 179.730 177.584 -0.021 0.000 1.156 271 A CA 2.075 54.064 52.037 -0.080 0.000 0.671 271 A CB -1.025 17.935 19.000 -0.067 0.000 0.794 271 A HN 0.823 nan 8.150 nan 0.000 0.459 272 T N -5.058 109.459 114.554 -0.062 0.000 3.107 272 T HA 0.152 4.500 4.350 -0.003 0.000 0.249 272 T C 0.075 174.981 174.700 0.343 0.000 1.096 272 T CA -0.462 61.696 62.100 0.096 0.000 1.012 272 T CB -0.242 68.684 68.868 0.096 0.000 0.977 272 T HN 0.343 nan 8.240 nan 0.000 0.527 273 W N 2.719 124.085 121.300 0.110 0.000 2.509 273 W HA 0.574 5.231 4.660 -0.004 0.000 0.351 273 W C -2.412 174.164 176.519 0.095 0.000 1.107 273 W CA -3.213 54.221 57.345 0.147 0.000 1.264 273 W CB 0.174 29.732 29.460 0.163 0.000 1.312 273 W HN -0.083 nan 8.180 nan 0.000 0.608 274 P HA 0.158 nan 4.420 nan 0.000 0.276 274 P C 0.017 177.396 177.300 0.131 0.000 1.252 274 P CA 0.100 63.264 63.100 0.107 0.000 0.802 274 P CB 1.616 33.264 31.700 -0.087 0.000 1.035 275 E N -0.176 120.068 120.200 0.074 0.000 2.122 275 E HA 0.017 4.365 4.350 -0.003 0.000 0.190 275 E C 0.524 177.159 176.600 0.058 0.000 0.977 275 E CA 0.762 57.209 56.400 0.077 0.000 0.820 275 E CB 0.114 29.850 29.700 0.060 0.000 0.770 275 E HN 0.560 nan 8.360 nan 0.000 0.462 276 S N -0.123 115.595 115.700 0.029 0.000 2.588 276 S HA 0.613 5.081 4.470 -0.003 0.000 0.275 276 S C -0.732 173.862 174.600 -0.009 0.000 1.130 276 S CA -1.054 57.161 58.200 0.025 0.000 0.855 276 S CB 1.580 64.802 63.200 0.037 0.000 1.116 276 S HN 0.036 nan 8.310 nan 0.000 0.472 277 L N 1.037 122.263 121.223 0.005 0.000 2.303 277 L HA 0.669 5.007 4.340 -0.003 0.000 0.266 277 L C -1.025 175.847 176.870 0.003 0.000 1.011 277 L CA -0.939 53.892 54.840 -0.014 0.000 0.818 277 L CB 1.562 43.633 42.059 0.019 0.000 1.326 277 L HN 0.720 nan 8.230 nan 0.000 0.435 278 D N -0.047 120.349 120.400 -0.007 0.000 2.349 278 D HA 0.226 4.864 4.640 -0.003 0.000 0.232 278 D C 0.153 176.462 176.300 0.016 0.000 1.071 278 D CA -0.389 53.616 54.000 0.008 0.000 0.832 278 D CB 1.568 42.365 40.800 -0.005 0.000 1.086 278 D HN 0.484 nan 8.370 nan 0.000 0.504 279 S N 1.565 117.286 115.700 0.034 0.000 2.561 279 S HA 0.109 4.578 4.470 -0.003 0.000 0.245 279 S C 1.296 175.910 174.600 0.023 0.000 1.001 279 S CA -0.491 57.716 58.200 0.012 0.000 1.002 279 S CB 0.182 63.400 63.200 0.029 0.000 0.805 279 S HN 0.233 nan 8.310 nan 0.000 0.458 280 S N 2.687 118.400 115.700 0.022 0.000 2.359 280 S HA -0.153 4.315 4.470 -0.003 0.000 0.224 280 S C 1.735 176.328 174.600 -0.012 0.000 1.035 280 S CA 1.695 59.900 58.200 0.008 0.000 1.018 280 S CB -0.302 62.905 63.200 0.011 0.000 0.876 280 S HN 0.732 nan 8.310 nan 0.000 0.448 281 E N 1.254 121.468 120.200 0.023 0.000 2.085 281 E HA -0.139 4.209 4.350 -0.003 0.000 0.194 281 E C 2.333 178.936 176.600 0.004 0.000 0.994 281 E CA 1.136 57.585 56.400 0.082 0.000 0.801 281 E CB -0.286 29.508 29.700 0.158 0.000 0.743 281 E HN 0.523 nan 8.360 nan 0.000 0.453 282 A N 0.643 123.367 122.820 -0.159 0.000 1.877 282 A HA -0.182 4.136 4.320 -0.003 0.000 0.216 282 A C 2.334 179.322 177.584 -0.993 0.000 1.186 282 A CA 1.701 53.174 52.037 -0.940 0.000 0.620 282 A CB -0.497 17.933 19.000 -0.951 0.000 0.822 282 A HN 0.136 nan 8.150 nan 0.000 0.443 283 S N -0.071 115.398 115.700 -0.385 0.000 2.382 283 S HA -0.168 4.300 4.470 -0.003 0.000 0.228 283 S C 1.973 176.452 174.600 -0.202 0.000 1.027 283 S CA 1.557 59.616 58.200 -0.235 0.000 0.991 283 S CB -0.433 62.722 63.200 -0.075 0.000 0.823 283 S HN 0.783 nan 8.310 nan 0.000 0.469 284 N N 1.035 119.646 118.700 -0.149 0.000 2.207 284 N HA -0.050 4.688 4.740 -0.003 0.000 0.182 284 N C 1.545 177.025 175.510 -0.050 0.000 1.020 284 N CA 1.210 54.219 53.050 -0.070 0.000 0.858 284 N CB -0.039 38.435 38.487 -0.022 0.000 0.991 284 N HN 0.412 nan 8.380 nan 0.000 0.427 285 E N -1.369 118.787 120.200 -0.073 0.000 2.170 285 E HA -0.014 4.334 4.350 -0.003 0.000 0.191 285 E C 0.284 176.958 176.600 0.122 0.000 0.981 285 E CA 0.787 57.221 56.400 0.057 0.000 0.830 285 E CB 0.014 29.856 29.700 0.237 0.000 0.775 285 E HN 0.661 nan 8.360 nan 0.000 0.470 286 W N -1.576 119.680 121.300 -0.074 0.000 1.737 286 W HA 0.470 5.128 4.660 -0.003 0.000 0.262 286 W C 0.366 176.877 176.519 -0.014 0.000 0.852 286 W CA -0.094 57.208 57.345 -0.072 0.000 1.462 286 W CB -0.373 28.995 29.460 -0.154 0.000 1.005 286 W HN 0.131 nan 8.180 nan 0.000 0.472 287 G N 2.263 111.024 108.800 -0.063 0.000 2.153 287 G HA2 -0.375 3.583 3.960 -0.003 0.000 0.252 287 G HA3 -0.375 3.583 3.960 -0.003 0.000 0.252 287 G C -0.141 174.712 174.900 -0.079 0.000 0.994 287 G CA 0.146 45.222 45.100 -0.040 0.000 0.698 287 G HN 0.379 nan 8.290 nan 0.000 0.521 288 F N 2.685 122.336 119.950 -0.498 0.000 2.623 288 F HA 0.404 4.930 4.527 -0.003 0.000 0.386 288 F C 0.726 176.421 175.800 -0.176 0.000 1.068 288 F CA 0.326 58.077 58.000 -0.414 0.000 1.265 288 F CB 0.528 39.010 39.000 -0.863 0.000 1.026 288 F HN 0.751 nan 8.300 nan 0.000 0.568 289 S N 6.613 121.740 115.700 -0.955 0.000 2.579 289 S HA 0.727 5.196 4.470 -0.003 0.000 0.272 289 S C -1.383 172.781 174.600 -0.726 0.000 1.141 289 S CA -1.185 56.540 58.200 -0.792 0.000 0.843 289 S CB 1.758 64.767 63.200 -0.318 0.000 1.122 289 S HN 0.532 nan 8.310 nan 0.000 0.468 290 I N 1.610 121.911 120.570 -0.448 0.000 2.404 290 I HA 0.420 4.588 4.170 -0.003 0.000 0.293 290 I C 0.829 176.917 176.117 -0.048 0.000 0.992 290 I CA -0.321 60.872 61.300 -0.179 0.000 1.149 290 I CB 1.440 39.381 38.000 -0.098 0.000 1.315 290 I HN 0.958 nan 8.210 nan 0.000 0.446 291 E N 4.103 124.337 120.200 0.055 0.000 2.389 291 E HA 0.040 4.388 4.350 -0.003 0.000 0.199 291 E C -0.720 175.786 176.600 -0.157 0.000 0.978 291 E CA 0.568 56.939 56.400 -0.048 0.000 0.912 291 E CB 0.507 30.175 29.700 -0.055 0.000 0.907 291 E HN 0.437 nan 8.360 nan 0.000 0.494 292 Y N 2.287 122.679 120.300 0.154 0.000 2.478 292 Y HA 0.116 4.664 4.550 -0.003 0.000 0.329 292 Y C 0.202 176.265 175.900 0.272 0.000 0.967 292 Y CA -1.565 56.667 58.100 0.219 0.000 1.255 292 Y CB 0.478 39.157 38.460 0.365 0.000 1.103 292 Y HN -0.010 nan 8.280 nan 0.000 0.497 293 D N 1.083 121.660 120.400 0.294 0.000 2.414 293 D HA -0.029 4.609 4.640 -0.003 0.000 0.259 293 D C 1.285 177.760 176.300 0.293 0.000 1.269 293 D CA -0.461 53.746 54.000 0.345 0.000 1.028 293 D CB 0.707 41.616 40.800 0.182 0.000 1.093 293 D HN 0.401 nan 8.370 nan 0.000 0.545 294 L N 0.134 121.396 121.223 0.065 0.000 2.012 294 L HA -0.180 4.158 4.340 -0.003 0.000 0.210 294 L C 1.571 178.340 176.870 -0.170 0.000 1.073 294 L CA 2.007 56.632 54.840 -0.359 0.000 0.748 294 L CB -0.954 40.868 42.059 -0.395 0.000 0.891 294 L HN 0.338 nan 8.230 nan 0.000 0.431 295 D N -0.702 119.657 120.400 -0.068 0.000 2.097 295 D HA -0.164 4.474 4.640 -0.003 0.000 0.195 295 D C 2.334 178.617 176.300 -0.028 0.000 0.989 295 D CA 1.210 55.180 54.000 -0.050 0.000 0.827 295 D CB -0.102 40.683 40.800 -0.025 0.000 0.966 295 D HN 0.362 nan 8.370 nan 0.000 0.456 296 R N -0.052 120.461 120.500 0.022 0.000 2.120 296 R HA -0.096 4.243 4.340 -0.003 0.000 0.234 296 R C 2.330 178.666 176.300 0.060 0.000 1.123 296 R CA 1.493 57.636 56.100 0.073 0.000 0.975 296 R CB -0.481 29.886 30.300 0.111 0.000 0.866 296 R HN 0.178 nan 8.270 nan 0.000 0.446 297 T N 0.494 115.013 114.554 -0.058 0.000 2.812 297 T HA -0.026 4.322 4.350 -0.003 0.000 0.264 297 T C 1.914 176.343 174.700 -0.451 0.000 1.042 297 T CA 0.784 62.580 62.100 -0.507 0.000 1.140 297 T CB -0.030 68.497 68.868 -0.568 0.000 0.870 297 T HN 0.108 nan 8.240 nan 0.000 0.445 298 I N 1.380 121.824 120.570 -0.211 0.000 2.163 298 I HA -0.158 4.010 4.170 -0.003 0.000 0.243 298 I C 2.396 178.480 176.117 -0.055 0.000 1.085 298 I CA 1.713 62.989 61.300 -0.040 0.000 1.347 298 I CB -0.376 37.634 38.000 0.018 0.000 1.044 298 I HN 0.295 nan 8.210 nan 0.000 0.408 299 D N 0.347 120.708 120.400 -0.066 0.000 2.144 299 D HA -0.208 4.430 4.640 -0.003 0.000 0.200 299 D C 1.703 177.952 176.300 -0.086 0.000 0.978 299 D CA 1.484 55.450 54.000 -0.057 0.000 0.833 299 D CB -0.310 40.468 40.800 -0.037 0.000 0.961 299 D HN 0.393 nan 8.370 nan 0.000 0.470 300 D N -0.587 119.769 120.400 -0.073 0.000 2.149 300 D HA -0.090 4.548 4.640 -0.003 0.000 0.201 300 D C 2.078 178.335 176.300 -0.072 0.000 0.972 300 D CA 0.646 54.637 54.000 -0.015 0.000 0.835 300 D CB 0.188 41.119 40.800 0.217 0.000 0.966 300 D HN -0.109 nan 8.370 nan 0.000 0.476 301 M N 0.058 119.529 119.600 -0.215 0.000 2.099 301 M HA -0.069 4.409 4.480 -0.003 0.000 0.262 301 M C 2.278 178.405 176.300 -0.288 0.000 1.067 301 M CA 1.000 56.090 55.300 -0.350 0.000 1.124 301 M CB -0.700 31.288 32.600 -1.020 0.000 1.353 301 M HN 0.222 nan 8.290 nan 0.000 0.410 302 I N 0.101 120.565 120.570 -0.178 0.000 2.208 302 I HA -0.334 3.834 4.170 -0.003 0.000 0.245 302 I C 2.054 178.081 176.117 -0.150 0.000 1.097 302 I CA 1.518 62.776 61.300 -0.070 0.000 1.363 302 I CB -0.485 37.504 38.000 -0.018 0.000 1.051 302 I HN 0.285 nan 8.210 nan 0.000 0.413 303 D N 0.141 120.418 120.400 -0.205 0.000 2.087 303 D HA -0.226 4.413 4.640 -0.003 0.000 0.192 303 D C 2.269 178.346 176.300 -0.371 0.000 0.993 303 D CA 1.581 55.404 54.000 -0.296 0.000 0.828 303 D CB -0.014 40.557 40.800 -0.383 0.000 0.968 303 D HN 0.310 nan 8.370 nan 0.000 0.448 304 H N -0.440 118.429 119.070 -0.336 0.000 2.357 304 H HA -0.058 4.496 4.556 -0.003 0.000 0.301 304 H C 2.163 177.323 175.328 -0.281 0.000 1.082 304 H CA 0.818 56.614 56.048 -0.420 0.000 1.342 304 H CB -0.054 29.136 29.762 -0.953 0.000 1.389 304 H HN 0.241 nan 8.280 nan 0.000 0.511 305 I N 0.570 121.038 120.570 -0.169 0.000 2.315 305 I HA -0.176 3.992 4.170 -0.003 0.000 0.248 305 I C 2.423 178.413 176.117 -0.212 0.000 1.117 305 I CA 0.762 61.907 61.300 -0.260 0.000 1.404 305 I CB -1.020 36.752 38.000 -0.380 0.000 1.071 305 I HN 0.060 nan 8.210 nan 0.000 0.419 306 S N 0.814 116.413 115.700 -0.169 0.000 2.370 306 S HA -0.231 4.237 4.470 -0.003 0.000 0.226 306 S C 1.833 176.368 174.600 -0.109 0.000 1.033 306 S CA 1.852 59.973 58.200 -0.131 0.000 1.011 306 S CB -0.254 62.874 63.200 -0.119 0.000 0.852 306 S HN 0.687 nan 8.310 nan 0.000 0.457 307 E N 1.327 121.457 120.200 -0.116 0.000 2.216 307 E HA -0.051 4.298 4.350 -0.003 0.000 0.192 307 E C 1.924 178.485 176.600 -0.064 0.000 0.988 307 E CA 0.936 57.282 56.400 -0.090 0.000 0.834 307 E CB -0.164 29.474 29.700 -0.103 0.000 0.772 307 E HN 0.371 nan 8.360 nan 0.000 0.479 308 K N 0.751 121.113 120.400 -0.063 0.000 2.148 308 K HA -0.026 4.292 4.320 -0.003 0.000 0.204 308 K C 1.628 178.214 176.600 -0.023 0.000 1.050 308 K CA 1.037 57.308 56.287 -0.027 0.000 0.942 308 K CB 0.034 32.522 32.500 -0.019 0.000 0.724 308 K HN 0.247 nan 8.250 nan 0.000 0.446 309 L N 0.195 121.386 121.223 -0.053 0.000 2.629 309 L HA 0.195 4.533 4.340 -0.003 0.000 0.230 309 L C 0.675 177.530 176.870 -0.026 0.000 1.151 309 L CA 0.251 55.074 54.840 -0.028 0.000 0.924 309 L CB 0.188 42.219 42.059 -0.047 0.000 1.137 309 L HN 0.459 nan 8.230 nan 0.000 0.457 310 G N 0.797 109.578 108.800 -0.032 0.000 2.273 310 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.280 310 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.280 310 G C 0.725 175.610 174.900 -0.026 0.000 1.047 310 G CA 0.172 45.257 45.100 -0.026 0.000 0.869 310 G HN 0.272 nan 8.290 nan 0.000 0.502 311 I N -0.060 120.486 120.570 -0.039 0.000 2.852 311 I HA 0.113 4.281 4.170 -0.003 0.000 0.264 311 I C 1.129 177.227 176.117 -0.032 0.000 1.179 311 I CA 1.289 62.568 61.300 -0.036 0.000 1.480 311 I CB -0.453 37.517 38.000 -0.050 0.000 1.111 311 I HN 0.619 nan 8.210 nan 0.000 0.441 312 E N 1.269 121.446 120.200 -0.039 0.000 2.621 312 E HA 0.417 4.765 4.350 -0.003 0.000 0.263 312 E C 0.198 176.781 176.600 -0.028 0.000 1.033 312 E CA -0.594 55.788 56.400 -0.030 0.000 0.778 312 E CB 0.856 30.528 29.700 -0.047 0.000 1.426 312 E HN 0.110 nan 8.360 nan 0.000 0.394 313 G N 3.103 111.905 108.800 0.004 0.000 2.472 313 G HA2 -0.305 3.654 3.960 -0.003 0.000 0.232 313 G HA3 -0.305 3.654 3.960 -0.003 0.000 0.232 313 G C 0.972 175.820 174.900 -0.085 0.000 1.029 313 G CA 0.454 45.559 45.100 0.009 0.000 0.882 313 G HN 0.721 nan 8.290 nan 0.000 0.455 314 K N 1.271 121.528 120.400 -0.239 0.000 2.293 314 K HA -0.200 4.118 4.320 -0.003 0.000 0.204 314 K C 0.579 176.984 176.600 -0.325 0.000 1.045 314 K CA 1.565 57.671 56.287 -0.301 0.000 0.933 314 K CB -0.272 32.029 32.500 -0.332 0.000 0.736 314 K HN 0.764 nan 8.250 nan 0.000 0.463 315 H N 0.000 119.057 119.070 -0.022 0.000 2.539 315 H HA 0.000 4.554 4.556 -0.003 0.000 0.296 315 H CA 0.000 56.035 56.048 -0.021 0.000 1.023 315 H CB 0.000 29.752 29.762 -0.017 0.000 1.292 315 H HN 0.000 nan 8.280 nan 0.000 0.496