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 1arv_1_A DATA FIRST_RESID 9 DATA SEQUENCE SVTcPGGQST SNSQccVWFD VLDDLQTNFY QGSKcESPVR KILRIVFHDA DATA SEQUENCE IGFSPALTAA GQFGGGGADG SIIAHSNIEL AFPANGGLTD TIEALRAVGI DATA SEQUENCE NHGVSFGDLI QFATAVGMSN cPGSPRLEFL TGRSNSSQPS PPSLIPGPGN DATA SEQUENCE TVTAILDRMG DAGFSPDEVV DLLAAHSLAS QEGLNSAIFR SPLDSTPQVF DATA SEQUENCE DTQFYIETLL KGTTQPGPSL GFAEELSPFP GEFRMRSDAL LARDSRTAcR DATA SEQUENCE WQSMTSSNEV MGQRYRAAMA KMSVLGFDRN ALTDcSDVIP SAVSNNAAPV DATA SEQUENCE IPGGLTVDDI EVScPSEPFP EIATASGPLP SLAPAP 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.612 174.600 0.020 0.000 1.055 9 S CA 0.000 58.210 58.200 0.016 0.000 1.107 9 S CB 0.000 63.210 63.200 0.017 0.000 0.593 10 V N 2.525 122.457 119.914 0.030 0.000 2.403 10 V HA 0.380 4.501 4.120 0.003 0.000 0.265 10 V C 0.439 176.556 176.094 0.040 0.000 1.034 10 V CA 0.427 62.750 62.300 0.039 0.000 1.036 10 V CB -0.356 31.501 31.823 0.057 0.000 1.032 10 V HN 0.963 nan 8.190 nan 0.000 0.478 11 T N 2.590 117.158 114.554 0.022 0.000 2.779 11 T HA 0.493 4.844 4.350 0.003 0.000 0.280 11 T C -0.149 174.550 174.700 -0.001 0.000 0.987 11 T CA -0.647 61.452 62.100 -0.002 0.000 0.966 11 T CB 0.983 69.844 68.868 -0.010 0.000 0.933 11 T HN 0.536 nan 8.240 nan 0.000 0.442 12 c N 4.295 122.878 118.600 -0.028 0.000 2.422 12 c HA 0.365 4.936 4.570 0.003 0.000 0.364 12 c C -0.409 173.653 174.090 -0.046 0.000 1.251 12 c CA -1.175 55.146 56.329 -0.014 0.000 2.441 12 c CB 0.857 43.355 42.510 -0.020 0.000 2.393 12 c HN 0.699 nan 8.230 nan 0.000 0.606 13 P HA -0.115 nan 4.420 nan 0.000 0.218 13 P C 1.329 178.601 177.300 -0.046 0.000 1.154 13 P CA 1.941 65.028 63.100 -0.022 0.000 0.872 13 P CB -0.012 31.688 31.700 -0.001 0.000 0.790 14 G N -2.387 106.366 108.800 -0.079 0.000 2.848 14 G HA2 0.213 4.175 3.960 0.003 0.000 0.208 14 G HA3 0.213 4.175 3.960 0.003 0.000 0.208 14 G C 1.074 175.899 174.900 -0.125 0.000 1.152 14 G CA 0.508 45.551 45.100 -0.096 0.000 0.789 14 G HN 0.473 nan 8.290 nan 0.000 0.531 15 G N -1.187 107.536 108.800 -0.128 0.000 2.157 15 G HA2 -0.239 3.723 3.960 0.003 0.000 0.239 15 G HA3 -0.239 3.723 3.960 0.003 0.000 0.239 15 G C 0.267 175.077 174.900 -0.150 0.000 0.982 15 G CA 0.245 45.279 45.100 -0.110 0.000 0.650 15 G HN 0.637 nan 8.290 nan 0.000 0.527 16 Q N 0.745 120.378 119.800 -0.278 0.000 2.312 16 Q HA 0.694 5.035 4.340 0.003 0.000 0.236 16 Q C 0.228 176.119 176.000 -0.182 0.000 0.965 16 Q CA -0.003 55.604 55.803 -0.327 0.000 0.894 16 Q CB 1.195 29.440 28.738 -0.821 0.000 1.225 16 Q HN 0.230 nan 8.270 nan 0.000 0.478 17 S N 0.474 116.136 115.700 -0.064 0.000 2.462 17 S HA 0.661 5.133 4.470 0.003 0.000 0.294 17 S C -0.411 174.258 174.600 0.115 0.000 1.144 17 S CA -0.690 57.523 58.200 0.021 0.000 1.088 17 S CB 1.424 64.640 63.200 0.027 0.000 1.009 17 S HN 0.586 nan 8.310 nan 0.000 0.484 18 T N 0.205 114.848 114.554 0.148 0.000 2.838 18 T HA 0.409 4.760 4.350 0.003 0.000 0.292 18 T C 1.229 176.005 174.700 0.127 0.000 1.113 18 T CA -0.262 61.962 62.100 0.207 0.000 1.008 18 T CB 1.053 70.132 68.868 0.351 0.000 1.259 18 T HN 0.507 nan 8.240 nan 0.000 0.520 19 S N 1.585 117.350 115.700 0.108 0.000 2.414 19 S HA 0.127 4.598 4.470 0.003 0.000 0.227 19 S C 0.768 175.405 174.600 0.061 0.000 1.022 19 S CA 0.264 58.505 58.200 0.068 0.000 0.958 19 S CB -0.220 63.010 63.200 0.049 0.000 0.797 19 S HN 0.682 nan 8.310 nan 0.000 0.493 20 N N 0.172 118.918 118.700 0.076 0.000 2.331 20 N HA 0.198 4.939 4.740 0.003 0.000 0.280 20 N C 0.412 175.972 175.510 0.084 0.000 1.155 20 N CA 0.352 53.440 53.050 0.062 0.000 0.822 20 N CB 2.059 40.571 38.487 0.041 0.000 1.619 20 N HN 0.125 nan 8.380 nan 0.000 0.476 21 S N 1.751 117.491 115.700 0.068 0.000 2.442 21 S HA -0.138 4.334 4.470 0.003 0.000 0.236 21 S C 1.268 175.917 174.600 0.080 0.000 1.007 21 S CA 0.917 59.161 58.200 0.074 0.000 0.965 21 S CB -0.168 63.061 63.200 0.048 0.000 0.773 21 S HN 0.683 nan 8.310 nan 0.000 0.504 22 Q N -0.071 119.775 119.800 0.076 0.000 2.291 22 Q HA -0.017 4.325 4.340 0.003 0.000 0.205 22 Q C 1.788 177.891 176.000 0.172 0.000 0.970 22 Q CA 1.311 57.168 55.803 0.091 0.000 0.876 22 Q CB -0.501 28.284 28.738 0.078 0.000 0.935 22 Q HN 0.718 nan 8.270 nan 0.000 0.455 23 c N -1.042 117.669 118.600 0.184 0.000 2.514 23 c HA -0.005 4.567 4.570 0.003 0.000 0.271 23 c C 2.556 176.775 174.090 0.215 0.000 1.399 23 c CA -0.507 55.973 56.329 0.253 0.000 1.765 23 c CB -0.935 41.670 42.510 0.159 0.000 1.893 23 c HN 0.629 nan 8.230 nan 0.000 0.531 24 c N -0.048 118.681 118.600 0.215 0.000 2.425 24 c HA -0.102 4.470 4.570 0.003 0.000 0.277 24 c C 2.807 176.996 174.090 0.165 0.000 1.280 24 c CA 1.238 57.747 56.329 0.300 0.000 1.744 24 c CB -1.436 41.193 42.510 0.198 0.000 1.989 24 c HN 0.550 nan 8.230 nan 0.000 0.491 25 V N -0.300 119.576 119.914 -0.062 0.000 2.469 25 V HA -0.237 3.885 4.120 0.003 0.000 0.251 25 V C 1.913 177.761 176.094 -0.410 0.000 1.064 25 V CA 1.986 64.132 62.300 -0.257 0.000 1.066 25 V CB -0.447 31.109 31.823 -0.445 0.000 0.667 25 V HN 0.794 nan 8.190 nan 0.000 0.461 26 W N -1.034 120.106 121.300 -0.265 0.000 2.468 26 W HA -0.063 4.599 4.660 0.003 0.000 0.262 26 W C 2.056 178.322 176.519 -0.421 0.000 1.241 26 W CA 0.648 57.650 57.345 -0.571 0.000 1.232 26 W CB -0.493 28.573 29.460 -0.656 0.000 1.124 26 W HN 0.280 nan 8.180 nan 0.000 0.597 27 F N 0.421 120.414 119.950 0.071 0.000 2.259 27 F HA -0.179 4.350 4.527 0.003 0.000 0.298 27 F C 2.018 177.838 175.800 0.033 0.000 1.088 27 F CA 1.252 59.306 58.000 0.090 0.000 1.358 27 F CB -0.772 38.273 39.000 0.075 0.000 1.040 27 F HN -0.161 nan 8.300 nan 0.000 0.505 28 D N -0.354 120.107 120.400 0.102 0.000 2.123 28 D HA -0.132 4.509 4.640 0.003 0.000 0.200 28 D C 2.517 178.739 176.300 -0.130 0.000 0.976 28 D CA 1.271 55.295 54.000 0.041 0.000 0.831 28 D CB -0.813 40.036 40.800 0.081 0.000 0.974 28 D HN 0.243 nan 8.370 nan 0.000 0.469 29 V N 0.994 120.673 119.914 -0.392 0.000 2.809 29 V HA -0.087 4.035 4.120 0.003 0.000 0.256 29 V C 2.091 178.192 176.094 0.012 0.000 1.080 29 V CA 0.753 62.734 62.300 -0.531 0.000 1.102 29 V CB -0.268 31.149 31.823 -0.678 0.000 0.705 29 V HN 0.144 nan 8.190 nan 0.000 0.475 30 L N -0.011 121.339 121.223 0.212 0.000 1.976 30 L HA -0.161 4.181 4.340 0.003 0.000 0.209 30 L C 2.497 179.481 176.870 0.190 0.000 1.071 30 L CA 2.655 57.693 54.840 0.330 0.000 0.746 30 L CB -0.649 41.602 42.059 0.319 0.000 0.890 30 L HN 0.367 nan 8.230 nan 0.000 0.432 31 D N -0.230 120.261 120.400 0.152 0.000 2.123 31 D HA -0.239 4.403 4.640 0.003 0.000 0.196 31 D C 1.770 178.140 176.300 0.116 0.000 0.992 31 D CA 1.458 55.535 54.000 0.128 0.000 0.833 31 D CB -0.347 40.525 40.800 0.119 0.000 0.954 31 D HN 0.392 nan 8.370 nan 0.000 0.455 32 D N 0.479 120.937 120.400 0.098 0.000 2.084 32 D HA -0.104 4.538 4.640 0.003 0.000 0.194 32 D C 2.361 178.726 176.300 0.108 0.000 0.990 32 D CA 0.600 54.665 54.000 0.109 0.000 0.826 32 D CB -0.281 40.597 40.800 0.130 0.000 0.971 32 D HN 0.163 nan 8.370 nan 0.000 0.453 33 L N 0.201 121.486 121.223 0.103 0.000 2.046 33 L HA -0.181 4.161 4.340 0.003 0.000 0.208 33 L C 2.723 179.725 176.870 0.220 0.000 1.077 33 L CA 0.986 55.895 54.840 0.116 0.000 0.747 33 L CB -0.417 41.718 42.059 0.127 0.000 0.896 33 L HN 0.094 nan 8.230 nan 0.000 0.432 34 Q N -0.645 119.301 119.800 0.243 0.000 2.119 34 Q HA -0.133 4.208 4.340 0.003 0.000 0.201 34 Q C 2.215 178.321 176.000 0.176 0.000 0.972 34 Q CA 1.904 57.856 55.803 0.250 0.000 0.847 34 Q CB -0.459 28.377 28.738 0.164 0.000 0.903 34 Q HN 0.491 nan 8.270 nan 0.000 0.433 35 T N 0.760 115.393 114.554 0.132 0.000 2.896 35 T HA -0.014 4.338 4.350 0.003 0.000 0.263 35 T C 1.329 176.081 174.700 0.087 0.000 1.050 35 T CA 1.371 63.530 62.100 0.097 0.000 1.140 35 T CB -0.010 68.908 68.868 0.083 0.000 0.877 35 T HN 0.348 nan 8.240 nan 0.000 0.457 36 N N -0.067 118.691 118.700 0.097 0.000 2.523 36 N HA 0.224 4.966 4.740 0.003 0.000 0.209 36 N C 1.372 176.922 175.510 0.066 0.000 1.039 36 N CA 0.024 53.121 53.050 0.079 0.000 1.002 36 N CB -0.242 38.297 38.487 0.087 0.000 1.270 36 N HN 0.076 nan 8.380 nan 0.000 0.481 37 F N 0.931 120.807 119.950 -0.125 0.000 2.095 37 F HA -0.146 4.383 4.527 0.003 0.000 0.298 37 F C 0.974 176.600 175.800 -0.290 0.000 1.104 37 F CA 1.499 59.332 58.000 -0.277 0.000 1.232 37 F CB -0.118 38.591 39.000 -0.486 0.000 0.987 37 F HN 0.131 nan 8.300 nan 0.000 0.475 38 Y N 0.765 121.088 120.300 0.038 0.000 2.493 38 Y HA 0.205 4.757 4.550 0.003 0.000 0.275 38 Y C 0.639 176.508 175.900 -0.052 0.000 1.183 38 Y CA -0.332 57.731 58.100 -0.063 0.000 1.258 38 Y CB -1.186 37.290 38.460 0.026 0.000 1.108 38 Y HN 0.188 nan 8.280 nan 0.000 0.521 39 Q N 0.095 119.935 119.800 0.067 0.000 2.435 39 Q HA -0.228 4.114 4.340 0.003 0.000 0.312 39 Q C 0.918 176.951 176.000 0.055 0.000 1.333 39 Q CA 0.811 56.638 55.803 0.041 0.000 0.883 39 Q CB -1.852 26.889 28.738 0.004 0.000 1.170 39 Q HN 0.732 nan 8.270 nan 0.000 0.443 40 G N -0.718 108.128 108.800 0.078 0.000 2.270 40 G HA2 -0.191 3.770 3.960 0.003 0.000 0.224 40 G HA3 -0.191 3.770 3.960 0.003 0.000 0.224 40 G C 0.157 175.092 174.900 0.058 0.000 1.079 40 G CA -0.083 45.053 45.100 0.061 0.000 0.807 40 G HN 0.850 nan 8.290 nan 0.000 0.492 41 S N -1.500 114.253 115.700 0.089 0.000 3.682 41 S HA -0.194 4.278 4.470 0.003 0.000 0.354 41 S C 0.835 175.425 174.600 -0.018 0.000 1.034 41 S CA 1.917 60.141 58.200 0.040 0.000 1.084 41 S CB -0.728 62.482 63.200 0.017 0.000 0.903 41 S HN 1.036 nan 8.310 nan 0.000 0.470 42 K N -0.016 120.386 120.400 0.005 0.000 2.090 42 K HA 0.504 4.826 4.320 0.003 0.000 0.249 42 K C 0.312 176.859 176.600 -0.087 0.000 0.995 42 K CA -0.504 55.766 56.287 -0.029 0.000 0.914 42 K CB 1.267 33.767 32.500 -0.000 0.000 1.057 42 K HN 0.332 nan 8.250 nan 0.000 0.462 43 c N 3.199 121.750 118.600 -0.082 0.000 2.503 43 c HA 0.315 4.887 4.570 0.003 0.000 0.356 43 c C -0.260 173.792 174.090 -0.063 0.000 1.168 43 c CA -0.161 56.106 56.329 -0.105 0.000 1.655 43 c CB -1.700 40.752 42.510 -0.096 0.000 1.660 43 c HN 0.734 nan 8.230 nan 0.000 0.484 44 E N 0.463 120.636 120.200 -0.046 0.000 2.573 44 E HA 0.253 4.605 4.350 0.003 0.000 0.218 44 E C 0.933 177.507 176.600 -0.044 0.000 0.777 44 E CA -0.421 55.955 56.400 -0.040 0.000 0.970 44 E CB 0.630 30.311 29.700 -0.032 0.000 1.666 44 E HN 0.236 nan 8.360 nan 0.000 0.384 45 S N 0.425 116.091 115.700 -0.056 0.000 2.380 45 S HA -0.114 4.358 4.470 0.003 0.000 0.229 45 S C -1.029 173.531 174.600 -0.066 0.000 1.043 45 S CA 2.059 60.217 58.200 -0.069 0.000 1.038 45 S CB -1.035 62.123 63.200 -0.071 0.000 0.872 45 S HN 0.205 nan 8.310 nan 0.000 0.456 46 P HA -0.055 nan 4.420 nan 0.000 0.215 46 P C 1.593 178.959 177.300 0.110 0.000 1.153 46 P CA 0.967 63.934 63.100 -0.222 0.000 0.853 46 P CB -0.147 31.150 31.700 -0.672 0.000 0.788 47 V N 0.006 120.029 119.914 0.181 0.000 2.295 47 V HA -0.237 3.885 4.120 0.003 0.000 0.246 47 V C 2.445 178.587 176.094 0.079 0.000 1.049 47 V CA 1.821 64.214 62.300 0.155 0.000 1.024 47 V CB -1.047 30.744 31.823 -0.054 0.000 0.648 47 V HN 0.082 nan 8.190 nan 0.000 0.447 48 R N 0.078 120.588 120.500 0.017 0.000 2.081 48 R HA -0.104 4.237 4.340 0.003 0.000 0.235 48 R C 2.420 178.723 176.300 0.006 0.000 1.131 48 R CA 1.011 57.105 56.100 -0.011 0.000 0.960 48 R CB -0.343 29.924 30.300 -0.056 0.000 0.856 48 R HN 0.402 nan 8.270 nan 0.000 0.436 49 K N 0.797 121.208 120.400 0.018 0.000 2.057 49 K HA -0.073 4.249 4.320 0.003 0.000 0.206 49 K C 2.050 178.693 176.600 0.072 0.000 1.050 49 K CA 0.755 57.059 56.287 0.028 0.000 0.935 49 K CB -0.321 32.199 32.500 0.034 0.000 0.715 49 K HN 0.156 nan 8.250 nan 0.000 0.439 50 I N 1.488 122.152 120.570 0.156 0.000 2.361 50 I HA -0.218 3.953 4.170 0.003 0.000 0.251 50 I C 2.141 178.316 176.117 0.096 0.000 1.133 50 I CA 1.010 62.408 61.300 0.163 0.000 1.413 50 I CB -0.476 37.698 38.000 0.290 0.000 1.073 50 I HN 0.099 nan 8.210 nan 0.000 0.424 51 L N -0.237 121.033 121.223 0.079 0.000 2.093 51 L HA -0.199 4.143 4.340 0.003 0.000 0.208 51 L C 2.692 179.607 176.870 0.076 0.000 1.085 51 L CA 1.070 55.955 54.840 0.075 0.000 0.755 51 L CB -0.485 41.611 42.059 0.062 0.000 0.904 51 L HN 0.153 nan 8.230 nan 0.000 0.435 52 R N -0.015 120.493 120.500 0.014 0.000 2.073 52 R HA -0.131 4.211 4.340 0.003 0.000 0.234 52 R C 2.294 178.457 176.300 -0.229 0.000 1.134 52 R CA 1.417 57.446 56.100 -0.118 0.000 0.952 52 R CB -0.359 29.817 30.300 -0.207 0.000 0.850 52 R HN 0.300 nan 8.270 nan 0.000 0.433 53 I N -0.094 120.421 120.570 -0.092 0.000 2.226 53 I HA -0.269 3.903 4.170 0.003 0.000 0.245 53 I C 2.440 178.597 176.117 0.067 0.000 1.100 53 I CA 1.025 62.311 61.300 -0.023 0.000 1.374 53 I CB -0.256 37.752 38.000 0.015 0.000 1.057 53 I HN 0.058 nan 8.210 nan 0.000 0.413 54 V N 0.532 120.505 119.914 0.098 0.000 2.427 54 V HA -0.293 3.829 4.120 0.003 0.000 0.248 54 V C 2.259 178.486 176.094 0.222 0.000 1.051 54 V CA 1.771 64.151 62.300 0.134 0.000 1.048 54 V CB -0.388 31.497 31.823 0.103 0.000 0.666 54 V HN 0.416 nan 8.190 nan 0.000 0.456 55 F N 1.330 121.331 119.950 0.085 0.000 2.113 55 F HA -0.127 4.401 4.527 0.003 0.000 0.297 55 F C 2.339 178.304 175.800 0.276 0.000 1.103 55 F CA 2.176 60.267 58.000 0.151 0.000 1.248 55 F CB -1.056 38.042 39.000 0.163 0.000 0.999 55 F HN 0.405 nan 8.300 nan 0.000 0.475 56 H N -1.594 117.445 119.070 -0.053 0.000 2.457 56 H HA -0.126 4.431 4.556 0.003 0.000 0.294 56 H C 1.617 176.940 175.328 -0.007 0.000 1.064 56 H CA 0.877 56.837 56.048 -0.146 0.000 1.330 56 H CB 0.040 29.776 29.762 -0.043 0.000 1.395 56 H HN 0.313 nan 8.280 nan 0.000 0.541 57 D N 0.677 121.185 120.400 0.181 0.000 2.110 57 D HA -0.058 4.584 4.640 0.003 0.000 0.202 57 D C 2.348 178.754 176.300 0.176 0.000 0.975 57 D CA 1.159 55.259 54.000 0.166 0.000 0.839 57 D CB -0.111 40.778 40.800 0.149 0.000 0.996 57 D HN 0.264 nan 8.370 nan 0.000 0.464 58 A N 0.104 123.035 122.820 0.186 0.000 1.930 58 A HA -0.062 4.260 4.320 0.003 0.000 0.217 58 A C 2.194 179.911 177.584 0.223 0.000 1.175 58 A CA 0.905 53.063 52.037 0.201 0.000 0.627 58 A CB -0.723 18.409 19.000 0.219 0.000 0.815 58 A HN 0.348 nan 8.150 nan 0.000 0.443 59 I N 0.380 121.065 120.570 0.192 0.000 3.176 59 I HA -0.002 4.170 4.170 0.003 0.000 0.275 59 I C 1.540 177.750 176.117 0.155 0.000 1.298 59 I CA 0.343 61.754 61.300 0.185 0.000 1.445 59 I CB -0.407 37.587 38.000 -0.011 0.000 1.075 59 I HN 0.184 nan 8.210 nan 0.000 0.482 60 G N 0.707 109.598 108.800 0.152 0.000 3.008 60 G HA2 0.210 4.172 3.960 0.003 0.000 0.272 60 G HA3 0.210 4.172 3.960 0.003 0.000 0.272 60 G C -0.778 174.239 174.900 0.195 0.000 0.764 60 G CA -0.067 45.116 45.100 0.138 0.000 2.029 60 G HN 0.164 nan 8.290 nan 0.000 0.587 61 F N 1.548 121.487 119.950 -0.017 0.000 2.689 61 F HA 0.576 5.104 4.527 0.003 0.000 0.332 61 F C -0.741 175.024 175.800 -0.058 0.000 1.209 61 F CA -1.232 56.735 58.000 -0.054 0.000 1.028 61 F CB 2.176 41.180 39.000 0.007 0.000 1.291 61 F HN 0.095 nan 8.300 nan 0.000 0.500 62 S N 7.869 123.193 115.700 -0.626 0.000 2.746 62 S HA 0.441 4.913 4.470 0.003 0.000 0.273 62 S C -2.333 171.936 174.600 -0.550 0.000 1.172 62 S CA -1.287 56.633 58.200 -0.467 0.000 1.116 62 S CB 1.387 64.433 63.200 -0.256 0.000 1.057 62 S HN 0.436 nan 8.310 nan 0.000 0.483 63 P HA -0.062 nan 4.420 nan 0.000 0.218 63 P C 1.399 178.569 177.300 -0.218 0.000 1.148 63 P CA 1.319 64.203 63.100 -0.360 0.000 0.822 63 P CB 0.179 31.733 31.700 -0.243 0.000 0.784 64 A N -1.112 121.604 122.820 -0.173 0.000 1.930 64 A HA -0.159 4.163 4.320 0.003 0.000 0.217 64 A C 2.044 179.558 177.584 -0.115 0.000 1.175 64 A CA 1.342 53.310 52.037 -0.115 0.000 0.627 64 A CB -1.517 17.431 19.000 -0.087 0.000 0.815 64 A HN 0.079 nan 8.150 nan 0.000 0.443 65 L N -0.240 120.894 121.223 -0.148 0.000 2.056 65 L HA -0.096 4.245 4.340 0.003 0.000 0.207 65 L C 2.702 179.500 176.870 -0.120 0.000 1.078 65 L CA 2.427 57.191 54.840 -0.127 0.000 0.749 65 L CB -1.233 40.732 42.059 -0.156 0.000 0.901 65 L HN 0.388 nan 8.230 nan 0.000 0.433 66 T N -0.453 114.001 114.554 -0.166 0.000 2.684 66 T HA -0.239 4.113 4.350 0.003 0.000 0.267 66 T C 1.923 176.577 174.700 -0.077 0.000 1.036 66 T CA 1.429 63.455 62.100 -0.124 0.000 1.148 66 T CB -0.455 68.310 68.868 -0.171 0.000 0.863 66 T HN 0.436 nan 8.240 nan 0.000 0.436 67 A N 1.381 124.150 122.820 -0.084 0.000 1.933 67 A HA 0.181 4.502 4.320 0.003 0.000 0.218 67 A C 2.390 179.949 177.584 -0.041 0.000 1.175 67 A CA 1.630 53.633 52.037 -0.056 0.000 0.628 67 A CB -0.832 18.134 19.000 -0.057 0.000 0.814 67 A HN 0.523 nan 8.150 nan 0.000 0.444 68 A N -1.676 121.117 122.820 -0.045 0.000 2.276 68 A HA 0.417 4.739 4.320 0.003 0.000 0.212 68 A C 1.704 179.275 177.584 -0.021 0.000 1.230 68 A CA 1.112 53.130 52.037 -0.031 0.000 0.844 68 A CB -1.152 17.827 19.000 -0.034 0.000 0.860 68 A HN 1.902 nan 8.150 nan 0.000 0.486 69 G N -1.391 107.398 108.800 -0.018 0.000 2.159 69 G HA2 -0.248 3.714 3.960 0.003 0.000 0.256 69 G HA3 -0.248 3.714 3.960 0.003 0.000 0.256 69 G C 0.070 174.977 174.900 0.012 0.000 0.977 69 G CA 0.460 45.559 45.100 -0.002 0.000 0.652 69 G HN 0.642 nan 8.290 nan 0.000 0.531 70 Q N -1.157 118.646 119.800 0.004 0.000 2.204 70 Q HA 0.647 4.989 4.340 0.003 0.000 0.254 70 Q C -0.325 175.716 176.000 0.068 0.000 0.981 70 Q CA -1.137 54.686 55.803 0.034 0.000 0.897 70 Q CB 1.438 30.181 28.738 0.009 0.000 1.273 70 Q HN 0.248 nan 8.270 nan 0.000 0.464 71 F N 0.533 120.463 119.950 -0.033 0.000 2.504 71 F HA 0.272 4.801 4.527 0.003 0.000 0.369 71 F C 0.886 176.659 175.800 -0.044 0.000 1.082 71 F CA -0.046 57.935 58.000 -0.031 0.000 1.216 71 F CB 0.733 39.722 39.000 -0.017 0.000 1.108 71 F HN 0.622 nan 8.300 nan 0.000 0.554 72 G N 3.153 111.548 108.800 -0.674 0.000 3.126 72 G HA2 0.437 4.399 3.960 0.003 0.000 0.224 72 G HA3 0.437 4.399 3.960 0.003 0.000 0.224 72 G C 0.424 174.878 174.900 -0.744 0.000 1.142 72 G CA 0.170 44.915 45.100 -0.591 0.000 0.759 72 G HN 1.397 nan 8.290 nan 0.000 0.550 73 G N -1.702 106.267 108.800 -1.384 0.000 2.697 73 G HA2 0.323 4.284 3.960 0.003 0.000 0.686 73 G HA3 0.323 4.284 3.960 0.003 0.000 0.686 73 G C 0.579 175.335 174.900 -0.239 0.000 1.179 73 G CA -0.250 44.460 45.100 -0.650 0.000 0.765 73 G HN 0.916 nan 8.290 nan 0.000 0.649 74 G N 0.027 108.905 108.800 0.130 0.000 3.189 74 G HA2 0.635 4.597 3.960 0.003 0.000 0.225 74 G HA3 0.635 4.597 3.960 0.003 0.000 0.225 74 G C 1.614 176.621 174.900 0.180 0.000 1.159 74 G CA 1.602 46.824 45.100 0.203 0.000 0.763 74 G HN 2.616 nan 8.290 nan 0.000 0.549 75 G N 0.248 109.198 108.800 0.250 0.000 2.531 75 G HA2 0.087 4.049 3.960 0.003 0.000 0.274 75 G HA3 0.087 4.049 3.960 0.003 0.000 0.274 75 G C 0.855 175.893 174.900 0.230 0.000 1.159 75 G CA 0.222 45.408 45.100 0.143 0.000 0.969 75 G HN 1.353 nan 8.290 nan 0.000 0.554 76 A N 1.177 124.164 122.820 0.278 0.000 3.074 76 A HA 0.514 4.836 4.320 0.003 0.000 0.251 76 A C 1.130 178.905 177.584 0.319 0.000 1.695 76 A CA 1.256 53.446 52.037 0.254 0.000 1.343 76 A CB -0.601 18.491 19.000 0.152 0.000 1.078 76 A HN 1.026 nan 8.150 nan 0.000 0.644 77 D N -0.897 119.726 120.400 0.371 0.000 2.369 77 D HA 0.215 4.857 4.640 0.003 0.000 0.211 77 D C 1.079 177.557 176.300 0.297 0.000 1.077 77 D CA 0.464 54.704 54.000 0.399 0.000 0.842 77 D CB -0.334 40.722 40.800 0.427 0.000 0.947 77 D HN 0.731 nan 8.370 nan 0.000 0.509 78 G N 0.808 109.757 108.800 0.247 0.000 2.153 78 G HA2 -0.378 3.584 3.960 0.003 0.000 0.252 78 G HA3 -0.378 3.584 3.960 0.003 0.000 0.252 78 G C 1.185 176.224 174.900 0.231 0.000 0.994 78 G CA 0.964 46.210 45.100 0.243 0.000 0.698 78 G HN 0.638 nan 8.290 nan 0.000 0.521 79 S N -0.511 115.342 115.700 0.255 0.000 2.423 79 S HA 0.063 4.534 4.470 0.003 0.000 0.231 79 S C 2.197 176.910 174.600 0.189 0.000 1.014 79 S CA 1.166 59.549 58.200 0.306 0.000 0.965 79 S CB -0.118 63.303 63.200 0.370 0.000 0.785 79 S HN 0.858 nan 8.310 nan 0.000 0.495 80 I N 0.698 121.336 120.570 0.114 0.000 2.567 80 I HA -0.095 4.076 4.170 0.003 0.000 0.257 80 I C 1.788 177.875 176.117 -0.050 0.000 1.184 80 I CA 1.212 62.530 61.300 0.031 0.000 1.451 80 I CB -0.039 37.989 38.000 0.046 0.000 1.089 80 I HN 0.350 nan 8.210 nan 0.000 0.441 81 I N -0.067 120.433 120.570 -0.117 0.000 2.512 81 I HA -0.038 4.134 4.170 0.003 0.000 0.247 81 I C 2.638 178.590 176.117 -0.275 0.000 1.094 81 I CA 0.871 61.979 61.300 -0.319 0.000 1.427 81 I CB -0.616 36.940 38.000 -0.740 0.000 1.149 81 I HN 0.100 nan 8.210 nan 0.000 0.438 82 A N 0.128 122.866 122.820 -0.137 0.000 1.978 82 A HA -0.181 4.141 4.320 0.003 0.000 0.220 82 A C 1.460 178.771 177.584 -0.455 0.000 1.170 82 A CA 1.533 53.486 52.037 -0.139 0.000 0.636 82 A CB -0.598 18.336 19.000 -0.110 0.000 0.810 82 A HN 0.494 nan 8.150 nan 0.000 0.448 83 H N -0.668 118.427 119.070 0.042 0.000 2.505 83 H HA 0.192 4.749 4.556 0.003 0.000 0.260 83 H C 1.540 176.837 175.328 -0.051 0.000 1.168 83 H CA 0.512 56.567 56.048 0.010 0.000 0.945 83 H CB 0.029 29.811 29.762 0.033 0.000 1.800 83 H HN 0.635 nan 8.280 nan 0.000 0.586 84 S N 0.492 116.183 115.700 -0.016 0.000 2.399 84 S HA -0.244 4.228 4.470 0.003 0.000 0.231 84 S C 1.796 176.360 174.600 -0.059 0.000 1.022 84 S CA 1.416 59.579 58.200 -0.062 0.000 0.983 84 S CB -0.412 62.739 63.200 -0.083 0.000 0.803 84 S HN 0.698 nan 8.310 nan 0.000 0.480 85 N N 2.334 121.023 118.700 -0.018 0.000 2.205 85 N HA -0.139 4.602 4.740 0.003 0.000 0.186 85 N C 1.833 177.326 175.510 -0.028 0.000 1.015 85 N CA 1.481 54.524 53.050 -0.011 0.000 0.862 85 N CB -0.668 37.830 38.487 0.019 0.000 0.986 85 N HN 0.734 nan 8.380 nan 0.000 0.429 86 I N -1.977 118.572 120.570 -0.035 0.000 2.927 86 I HA 0.176 4.348 4.170 0.003 0.000 0.268 86 I C 1.712 177.635 176.117 -0.323 0.000 1.153 86 I CA 0.605 61.860 61.300 -0.075 0.000 1.459 86 I CB -0.067 37.936 38.000 0.005 0.000 1.149 86 I HN -0.016 nan 8.210 nan 0.000 0.443 87 E N 1.379 121.309 120.200 -0.450 0.000 2.208 87 E HA 0.002 4.354 4.350 0.003 0.000 0.193 87 E C 1.998 178.152 176.600 -0.743 0.000 0.988 87 E CA 0.950 56.740 56.400 -1.016 0.000 0.828 87 E CB -0.117 29.248 29.700 -0.557 0.000 0.763 87 E HN 0.540 nan 8.360 nan 0.000 0.478 88 L N 0.308 121.338 121.223 -0.322 0.000 2.610 88 L HA 0.041 4.383 4.340 0.003 0.000 0.232 88 L C 2.038 178.855 176.870 -0.087 0.000 1.149 88 L CA -0.027 54.720 54.840 -0.154 0.000 0.872 88 L CB -0.154 41.857 42.059 -0.080 0.000 0.992 88 L HN 0.093 nan 8.230 nan 0.000 0.447 89 A N -0.571 122.184 122.820 -0.109 0.000 2.178 89 A HA 0.090 4.412 4.320 0.003 0.000 0.211 89 A C 0.669 178.352 177.584 0.163 0.000 1.157 89 A CA -0.110 51.943 52.037 0.026 0.000 0.780 89 A CB -0.099 18.931 19.000 0.049 0.000 0.828 89 A HN 0.123 nan 8.150 nan 0.000 0.476 90 F N 0.115 120.074 119.950 0.015 0.000 2.506 90 F HA 0.249 4.778 4.527 0.003 0.000 0.351 90 F C -1.160 174.640 175.800 -0.001 0.000 1.136 90 F CA -2.165 55.836 58.000 0.001 0.000 1.298 90 F CB -0.237 38.758 39.000 -0.009 0.000 1.145 90 F HN -0.004 nan 8.300 nan 0.000 0.593 91 P HA -0.192 nan 4.420 nan 0.000 0.216 91 P C 1.126 178.481 177.300 0.090 0.000 1.153 91 P CA 2.446 65.591 63.100 0.075 0.000 0.858 91 P CB 0.122 31.832 31.700 0.018 0.000 0.789 92 A N -1.402 121.479 122.820 0.102 0.000 2.235 92 A HA -0.030 4.292 4.320 0.003 0.000 0.208 92 A C 1.462 179.171 177.584 0.208 0.000 1.172 92 A CA 0.839 52.942 52.037 0.110 0.000 0.786 92 A CB -0.834 18.133 19.000 -0.055 0.000 0.804 92 A HN 0.111 nan 8.150 nan 0.000 0.479 93 N N 0.551 119.366 118.700 0.193 0.000 2.321 93 N HA 0.150 4.892 4.740 0.003 0.000 0.242 93 N C 0.543 176.121 175.510 0.114 0.000 1.141 93 N CA 0.392 53.559 53.050 0.194 0.000 0.864 93 N CB 0.557 39.122 38.487 0.129 0.000 1.100 93 N HN 0.381 nan 8.380 nan 0.000 0.510 94 G N -1.303 107.559 108.800 0.104 0.000 2.539 94 G HA2 0.415 4.376 3.960 0.003 0.000 0.258 94 G HA3 0.415 4.376 3.960 0.003 0.000 0.258 94 G C 0.974 175.911 174.900 0.062 0.000 1.202 94 G CA 0.152 45.293 45.100 0.069 0.000 0.851 94 G HN 0.210 nan 8.290 nan 0.000 0.556 95 G N -0.400 108.430 108.800 0.049 0.000 2.153 95 G HA2 -0.257 3.705 3.960 0.003 0.000 0.252 95 G HA3 -0.257 3.705 3.960 0.003 0.000 0.252 95 G C 0.861 175.782 174.900 0.035 0.000 0.994 95 G CA 0.713 45.841 45.100 0.046 0.000 0.698 95 G HN 0.689 nan 8.290 nan 0.000 0.521 96 L N -0.308 120.934 121.223 0.032 0.000 2.672 96 L HA 0.109 4.450 4.340 0.003 0.000 0.236 96 L C 2.738 179.618 176.870 0.017 0.000 1.092 96 L CA 0.919 55.773 54.840 0.024 0.000 0.887 96 L CB -0.302 41.770 42.059 0.023 0.000 1.168 96 L HN 0.233 nan 8.230 nan 0.000 0.502 97 T N -0.338 114.224 114.554 0.012 0.000 2.624 97 T HA -0.236 4.116 4.350 0.003 0.000 0.268 97 T C 1.301 176.005 174.700 0.007 0.000 1.041 97 T CA 1.933 64.034 62.100 0.002 0.000 1.159 97 T CB -0.265 68.604 68.868 0.002 0.000 0.863 97 T HN 0.264 nan 8.240 nan 0.000 0.434 98 D N 0.893 121.305 120.400 0.019 0.000 2.117 98 D HA -0.062 4.580 4.640 0.003 0.000 0.197 98 D C 2.407 178.736 176.300 0.049 0.000 0.987 98 D CA 1.355 55.371 54.000 0.026 0.000 0.829 98 D CB -0.705 40.110 40.800 0.024 0.000 0.961 98 D HN 0.384 nan 8.370 nan 0.000 0.460 99 T N 1.396 115.990 114.554 0.066 0.000 2.777 99 T HA -0.072 4.280 4.350 0.003 0.000 0.266 99 T C 2.007 176.759 174.700 0.087 0.000 1.040 99 T CA 0.318 62.505 62.100 0.143 0.000 1.141 99 T CB 0.040 68.996 68.868 0.147 0.000 0.868 99 T HN 0.080 nan 8.240 nan 0.000 0.444 100 I N 1.609 122.187 120.570 0.013 0.000 2.208 100 I HA -0.101 4.071 4.170 0.003 0.000 0.245 100 I C 2.496 178.564 176.117 -0.081 0.000 1.097 100 I CA 1.387 62.651 61.300 -0.059 0.000 1.363 100 I CB -0.973 36.985 38.000 -0.070 0.000 1.051 100 I HN 0.244 nan 8.210 nan 0.000 0.413 101 E N 0.744 120.921 120.200 -0.038 0.000 2.150 101 E HA -0.089 4.263 4.350 0.003 0.000 0.193 101 E C 2.306 178.895 176.600 -0.018 0.000 0.985 101 E CA 1.205 57.584 56.400 -0.037 0.000 0.814 101 E CB -0.146 29.546 29.700 -0.013 0.000 0.752 101 E HN 0.449 nan 8.360 nan 0.000 0.466 102 A N 1.039 123.875 122.820 0.026 0.000 1.898 102 A HA -0.100 4.222 4.320 0.003 0.000 0.216 102 A C 2.352 179.910 177.584 -0.043 0.000 1.181 102 A CA 0.894 52.966 52.037 0.059 0.000 0.620 102 A CB -0.588 18.546 19.000 0.224 0.000 0.819 102 A HN 0.166 nan 8.150 nan 0.000 0.442 103 L N -1.224 119.921 121.223 -0.130 0.000 2.056 103 L HA -0.130 4.212 4.340 0.003 0.000 0.207 103 L C 2.758 179.549 176.870 -0.132 0.000 1.078 103 L CA 1.400 56.108 54.840 -0.221 0.000 0.749 103 L CB -0.449 41.458 42.059 -0.254 0.000 0.901 103 L HN 0.439 nan 8.230 nan 0.000 0.433 104 R N 0.390 120.786 120.500 -0.174 0.000 2.094 104 R HA -0.250 4.091 4.340 0.003 0.000 0.239 104 R C 2.303 178.637 176.300 0.057 0.000 1.137 104 R CA 1.875 57.882 56.100 -0.155 0.000 0.943 104 R CB -0.327 29.873 30.300 -0.165 0.000 0.850 104 R HN 0.365 nan 8.270 nan 0.000 0.433 105 A N 0.125 122.958 122.820 0.022 0.000 1.883 105 A HA -0.125 4.197 4.320 0.003 0.000 0.217 105 A C 2.317 179.939 177.584 0.064 0.000 1.186 105 A CA 1.748 53.810 52.037 0.042 0.000 0.624 105 A CB -0.616 18.399 19.000 0.024 0.000 0.822 105 A HN 0.256 nan 8.150 nan 0.000 0.444 106 V N -0.083 119.870 119.914 0.066 0.000 2.343 106 V HA -0.188 3.934 4.120 0.003 0.000 0.247 106 V C 2.810 179.028 176.094 0.207 0.000 1.051 106 V CA 1.981 64.368 62.300 0.144 0.000 1.036 106 V CB -1.458 30.395 31.823 0.049 0.000 0.654 106 V HN 0.625 nan 8.190 nan 0.000 0.451 107 G N -0.280 108.636 108.800 0.193 0.000 2.418 107 G HA2 -0.217 3.745 3.960 0.003 0.000 0.217 107 G HA3 -0.217 3.745 3.960 0.003 0.000 0.217 107 G C 1.598 176.575 174.900 0.129 0.000 1.158 107 G CA 1.024 46.266 45.100 0.237 0.000 0.771 107 G HN 0.481 nan 8.290 nan 0.000 0.545 108 I N 0.886 121.544 120.570 0.147 0.000 2.202 108 I HA -0.143 4.028 4.170 0.003 0.000 0.242 108 I C 2.430 178.527 176.117 -0.034 0.000 1.091 108 I CA 0.799 62.122 61.300 0.040 0.000 1.368 108 I CB -0.168 37.876 38.000 0.072 0.000 1.058 108 I HN 0.052 nan 8.210 nan 0.000 0.410 109 N N -0.115 118.554 118.700 -0.053 0.000 2.223 109 N HA -0.161 4.581 4.740 0.003 0.000 0.185 109 N C 1.634 176.924 175.510 -0.367 0.000 1.016 109 N CA 1.242 54.172 53.050 -0.200 0.000 0.863 109 N CB -0.302 38.037 38.487 -0.247 0.000 0.983 109 N HN 0.452 nan 8.380 nan 0.000 0.429 110 H N -1.155 117.856 119.070 -0.098 0.000 2.622 110 H HA 0.227 4.784 4.556 0.003 0.000 0.269 110 H C 0.782 175.992 175.328 -0.198 0.000 0.977 110 H CA 0.657 56.608 56.048 -0.162 0.000 1.179 110 H CB 0.530 30.154 29.762 -0.229 0.000 1.458 110 H HN 0.214 nan 8.280 nan 0.000 0.531 111 G N 1.850 110.598 108.800 -0.088 0.000 2.198 111 G HA2 -0.264 3.698 3.960 0.003 0.000 0.257 111 G HA3 -0.264 3.698 3.960 0.003 0.000 0.257 111 G C 0.417 175.226 174.900 -0.151 0.000 1.042 111 G CA 0.536 45.564 45.100 -0.120 0.000 0.791 111 G HN 0.390 nan 8.290 nan 0.000 0.502 112 V N -1.992 117.829 119.914 -0.155 0.000 2.850 112 V HA 0.936 5.058 4.120 0.003 0.000 0.315 112 V C 0.795 176.857 176.094 -0.054 0.000 1.064 112 V CA -0.293 61.917 62.300 -0.151 0.000 0.979 112 V CB 1.665 33.275 31.823 -0.356 0.000 1.039 112 V HN 1.449 nan 8.190 nan 0.000 0.452 113 S N 1.990 117.705 115.700 0.026 0.000 2.576 113 S HA 0.310 4.782 4.470 0.003 0.000 0.276 113 S C 0.610 175.282 174.600 0.120 0.000 1.339 113 S CA -0.227 57.958 58.200 -0.024 0.000 1.039 113 S CB 0.300 63.517 63.200 0.028 0.000 0.902 113 S HN 0.592 nan 8.310 nan 0.000 0.516 114 F N 2.401 122.394 119.950 0.071 0.000 2.126 114 F HA 0.081 4.610 4.527 0.003 0.000 0.299 114 F C 2.631 178.479 175.800 0.081 0.000 1.096 114 F CA 1.052 59.091 58.000 0.066 0.000 1.255 114 F CB -1.546 37.479 39.000 0.041 0.000 0.997 114 F HN 0.813 nan 8.300 nan 0.000 0.479 115 G N -0.433 108.523 108.800 0.259 0.000 2.418 115 G HA2 -0.222 3.740 3.960 0.003 0.000 0.217 115 G HA3 -0.222 3.740 3.960 0.003 0.000 0.217 115 G C 1.423 176.384 174.900 0.102 0.000 1.158 115 G CA 1.027 46.214 45.100 0.145 0.000 0.771 115 G HN 0.231 nan 8.290 nan 0.000 0.545 116 D N 0.080 120.555 120.400 0.125 0.000 2.117 116 D HA -0.077 4.565 4.640 0.003 0.000 0.198 116 D C 2.396 178.859 176.300 0.272 0.000 0.982 116 D CA 0.463 54.565 54.000 0.170 0.000 0.828 116 D CB -0.393 40.572 40.800 0.275 0.000 0.967 116 D HN 0.224 nan 8.370 nan 0.000 0.464 117 L N 0.861 122.306 121.223 0.370 0.000 2.042 117 L HA -0.132 4.209 4.340 0.003 0.000 0.210 117 L C 2.086 179.076 176.870 0.200 0.000 1.076 117 L CA 1.393 56.449 54.840 0.361 0.000 0.749 117 L CB -0.432 41.816 42.059 0.315 0.000 0.893 117 L HN 0.004 nan 8.230 nan 0.000 0.432 118 I N -0.963 119.693 120.570 0.144 0.000 2.226 118 I HA -0.267 3.905 4.170 0.003 0.000 0.245 118 I C 2.444 178.603 176.117 0.069 0.000 1.100 118 I CA 0.861 62.207 61.300 0.078 0.000 1.374 118 I CB -0.385 37.663 38.000 0.079 0.000 1.057 118 I HN 0.365 nan 8.210 nan 0.000 0.413 119 Q N -0.062 119.795 119.800 0.095 0.000 2.124 119 Q HA -0.206 4.136 4.340 0.003 0.000 0.202 119 Q C 2.129 178.135 176.000 0.010 0.000 0.977 119 Q CA 1.670 57.526 55.803 0.087 0.000 0.850 119 Q CB -0.580 28.246 28.738 0.146 0.000 0.901 119 Q HN 0.450 nan 8.270 nan 0.000 0.429 120 F N 1.271 121.056 119.950 -0.275 0.000 2.084 120 F HA -0.112 4.416 4.527 0.003 0.000 0.296 120 F C 2.201 177.802 175.800 -0.332 0.000 1.111 120 F CA 1.404 58.964 58.000 -0.734 0.000 1.224 120 F CB -0.439 37.966 39.000 -0.990 0.000 0.991 120 F HN 0.046 nan 8.300 nan 0.000 0.471 121 A N -0.830 121.922 122.820 -0.113 0.000 2.019 121 A HA -0.154 4.168 4.320 0.003 0.000 0.219 121 A C 2.154 179.721 177.584 -0.029 0.000 1.164 121 A CA 2.156 54.153 52.037 -0.067 0.000 0.644 121 A CB -1.357 17.605 19.000 -0.064 0.000 0.805 121 A HN 0.459 nan 8.150 nan 0.000 0.449 122 T N 0.072 114.589 114.554 -0.061 0.000 2.737 122 T HA 0.033 4.384 4.350 0.003 0.000 0.265 122 T C 2.282 176.894 174.700 -0.146 0.000 1.038 122 T CA 1.480 63.552 62.100 -0.046 0.000 1.144 122 T CB -0.409 68.448 68.868 -0.018 0.000 0.866 122 T HN 0.588 nan 8.240 nan 0.000 0.434 123 A N 0.958 123.634 122.820 -0.240 0.000 1.902 123 A HA -0.043 4.279 4.320 0.003 0.000 0.217 123 A C 2.569 179.944 177.584 -0.348 0.000 1.181 123 A CA 1.344 53.212 52.037 -0.281 0.000 0.623 123 A CB -0.992 17.823 19.000 -0.310 0.000 0.818 123 A HN 0.349 nan 8.150 nan 0.000 0.443 124 V N -0.107 119.516 119.914 -0.485 0.000 2.307 124 V HA -0.155 3.967 4.120 0.003 0.000 0.245 124 V C 2.837 178.710 176.094 -0.369 0.000 1.045 124 V CA 1.912 63.959 62.300 -0.420 0.000 1.024 124 V CB -1.498 30.048 31.823 -0.461 0.000 0.651 124 V HN 0.601 nan 8.190 nan 0.000 0.449 125 G N -0.707 107.867 108.800 -0.376 0.000 2.446 125 G HA2 -0.279 3.683 3.960 0.003 0.000 0.217 125 G HA3 -0.279 3.683 3.960 0.003 0.000 0.217 125 G C 1.624 176.270 174.900 -0.424 0.000 1.168 125 G CA 1.075 45.761 45.100 -0.690 0.000 0.771 125 G HN 0.402 nan 8.290 nan 0.000 0.551 126 M N 1.645 121.080 119.600 -0.276 0.000 2.213 126 M HA -0.089 4.393 4.480 0.003 0.000 0.263 126 M C 2.885 179.042 176.300 -0.237 0.000 1.062 126 M CA 1.526 56.677 55.300 -0.249 0.000 1.105 126 M CB -0.226 32.230 32.600 -0.240 0.000 1.385 126 M HN 0.449 nan 8.290 nan 0.000 0.417 127 S N -0.111 115.448 115.700 -0.235 0.000 2.474 127 S HA -0.099 4.373 4.470 0.003 0.000 0.235 127 S C 1.104 175.605 174.600 -0.165 0.000 0.997 127 S CA 1.191 59.283 58.200 -0.181 0.000 0.949 127 S CB -0.834 62.265 63.200 -0.168 0.000 0.766 127 S HN 0.583 nan 8.310 nan 0.000 0.517 128 N N -0.127 118.442 118.700 -0.218 0.000 2.463 128 N HA 0.150 4.892 4.740 0.003 0.000 0.181 128 N C -0.586 174.843 175.510 -0.136 0.000 1.078 128 N CA 0.184 53.124 53.050 -0.184 0.000 0.902 128 N CB 0.082 38.407 38.487 -0.270 0.000 0.970 128 N HN 0.347 nan 8.380 nan 0.000 0.451 129 c N 2.419 120.939 118.600 -0.133 0.000 2.255 129 c HA 0.362 4.934 4.570 0.003 0.000 0.326 129 c C -2.210 171.855 174.090 -0.041 0.000 1.258 129 c CA -1.958 54.322 56.329 -0.082 0.000 1.676 129 c CB 0.688 43.146 42.510 -0.087 0.000 2.314 129 c HN 0.171 nan 8.230 nan 0.000 0.509 130 P HA 0.200 nan 4.420 nan 0.000 0.262 130 P C 0.982 178.312 177.300 0.050 0.000 1.182 130 P CA 1.807 64.911 63.100 0.007 0.000 0.761 130 P CB 0.279 31.982 31.700 0.005 0.000 0.795 131 G N 1.617 110.451 108.800 0.057 0.000 2.213 131 G HA2 -0.233 3.729 3.960 0.003 0.000 0.236 131 G HA3 -0.233 3.729 3.960 0.003 0.000 0.236 131 G C 0.373 175.388 174.900 0.191 0.000 0.991 131 G CA -0.023 45.148 45.100 0.118 0.000 0.629 131 G HN 0.582 nan 8.290 nan 0.000 0.517 132 S N 3.159 118.898 115.700 0.065 0.000 2.572 132 S HA 0.513 4.984 4.470 0.003 0.000 0.279 132 S C -1.231 173.331 174.600 -0.064 0.000 1.341 132 S CA -0.173 57.952 58.200 -0.125 0.000 1.043 132 S CB 1.503 64.531 63.200 -0.286 0.000 0.887 132 S HN 0.545 nan 8.310 nan 0.000 0.516 133 P HA 0.258 nan 4.420 nan 0.000 0.276 133 P C -0.944 176.320 177.300 -0.061 0.000 1.261 133 P CA -0.654 62.438 63.100 -0.014 0.000 0.800 133 P CB 0.647 32.380 31.700 0.054 0.000 1.066 134 R N 0.826 121.304 120.500 -0.038 0.000 2.210 134 R HA 0.319 4.661 4.340 0.003 0.000 0.338 134 R C -0.188 176.082 176.300 -0.050 0.000 1.062 134 R CA -0.804 55.266 56.100 -0.051 0.000 0.902 134 R CB -0.037 30.246 30.300 -0.029 0.000 1.050 134 R HN 0.356 nan 8.270 nan 0.000 0.461 135 L N 2.333 123.511 121.223 -0.074 0.000 2.417 135 L HA 0.096 4.437 4.340 0.003 0.000 0.268 135 L C 0.858 177.706 176.870 -0.035 0.000 1.158 135 L CA 0.287 55.085 54.840 -0.070 0.000 0.819 135 L CB 0.690 42.689 42.059 -0.099 0.000 1.112 135 L HN 0.521 nan 8.230 nan 0.000 0.458 136 E N 1.682 121.865 120.200 -0.030 0.000 2.392 136 E HA 0.058 4.410 4.350 0.003 0.000 0.264 136 E C -1.515 175.112 176.600 0.045 0.000 1.024 136 E CA -0.114 56.280 56.400 -0.011 0.000 0.903 136 E CB 0.496 30.172 29.700 -0.039 0.000 0.963 136 E HN 0.356 nan 8.360 nan 0.000 0.432 137 F N 5.772 125.648 119.950 -0.123 0.000 2.539 137 F HA 0.363 4.892 4.527 0.003 0.000 0.328 137 F C -1.978 173.713 175.800 -0.182 0.000 1.148 137 F CA -1.034 56.869 58.000 -0.162 0.000 0.940 137 F CB 0.745 39.649 39.000 -0.159 0.000 1.194 137 F HN 0.304 nan 8.300 nan 0.000 0.438 138 L N 4.427 125.114 121.223 -0.893 0.000 2.334 138 L HA 0.682 5.024 4.340 0.003 0.000 0.273 138 L C 0.115 176.312 176.870 -1.122 0.000 1.013 138 L CA -0.496 53.860 54.840 -0.807 0.000 0.816 138 L CB 1.856 43.670 42.059 -0.410 0.000 1.278 138 L HN 0.698 nan 8.230 nan 0.000 0.431 139 T N 0.015 114.099 114.554 -0.784 0.000 2.916 139 T HA 0.673 5.025 4.350 0.003 0.000 0.292 139 T C 0.377 174.937 174.700 -0.233 0.000 1.055 139 T CA 0.283 62.068 62.100 -0.526 0.000 1.009 139 T CB 1.532 70.182 68.868 -0.364 0.000 1.118 139 T HN 0.886 nan 8.240 nan 0.000 0.497 140 G N 2.034 110.769 108.800 -0.108 0.000 2.205 140 G HA2 -0.131 3.831 3.960 0.003 0.000 0.180 140 G HA3 -0.131 3.831 3.960 0.003 0.000 0.180 140 G C 0.081 174.931 174.900 -0.084 0.000 1.004 140 G CA -0.479 44.583 45.100 -0.064 0.000 0.670 140 G HN 0.803 nan 8.290 nan 0.000 0.496 141 R N 1.449 121.825 120.500 -0.207 0.000 2.484 141 R HA 0.403 4.745 4.340 0.003 0.000 0.293 141 R C 0.992 177.276 176.300 -0.028 0.000 1.023 141 R CA 0.643 56.542 56.100 -0.334 0.000 1.037 141 R CB 0.759 30.598 30.300 -0.769 0.000 0.951 141 R HN 0.253 nan 8.270 nan 0.000 0.418 142 S N 1.555 117.358 115.700 0.172 0.000 2.558 142 S HA -0.099 4.373 4.470 0.003 0.000 0.291 142 S C 1.183 175.864 174.600 0.135 0.000 1.306 142 S CA -0.244 58.051 58.200 0.160 0.000 1.056 142 S CB 0.439 63.763 63.200 0.208 0.000 0.836 142 S HN 0.643 nan 8.310 nan 0.000 0.504 143 N N 2.607 121.342 118.700 0.058 0.000 2.457 143 N HA 0.033 4.774 4.740 0.003 0.000 0.180 143 N C -0.139 175.401 175.510 0.051 0.000 1.050 143 N CA 0.330 53.383 53.050 0.005 0.000 0.906 143 N CB 0.058 38.478 38.487 -0.112 0.000 0.968 143 N HN 0.421 nan 8.380 nan 0.000 0.445 144 S N -0.204 115.551 115.700 0.090 0.000 2.528 144 S HA 0.407 4.878 4.470 0.003 0.000 0.277 144 S C -0.294 174.416 174.600 0.183 0.000 1.297 144 S CA -0.637 57.631 58.200 0.113 0.000 1.052 144 S CB 0.987 64.241 63.200 0.090 0.000 0.917 144 S HN 0.406 nan 8.310 nan 0.000 0.492 145 S N 2.837 118.677 115.700 0.233 0.000 2.579 145 S HA 0.570 5.041 4.470 0.003 0.000 0.272 145 S C -1.398 173.401 174.600 0.332 0.000 1.141 145 S CA -1.113 57.268 58.200 0.302 0.000 0.843 145 S CB 1.273 64.689 63.200 0.360 0.000 1.122 145 S HN 0.633 nan 8.310 nan 0.000 0.468 146 Q N 0.423 120.328 119.800 0.175 0.000 2.248 146 Q HA 0.537 4.878 4.340 0.003 0.000 0.263 146 Q C -2.718 173.226 176.000 -0.093 0.000 1.007 146 Q CA -2.481 53.241 55.803 -0.134 0.000 0.877 146 Q CB 1.331 29.788 28.738 -0.467 0.000 1.315 146 Q HN 0.415 nan 8.270 nan 0.000 0.454 147 P HA -0.066 nan 4.420 nan 0.000 0.266 147 P C -0.716 176.725 177.300 0.235 0.000 1.195 147 P CA 0.147 63.184 63.100 -0.105 0.000 0.768 147 P CB 0.667 32.273 31.700 -0.156 0.000 0.838 148 S N 3.692 119.560 115.700 0.279 0.000 2.562 148 S HA 0.229 4.700 4.470 0.003 0.000 0.281 148 S C -2.150 172.649 174.600 0.332 0.000 1.333 148 S CA -1.100 57.288 58.200 0.313 0.000 1.052 148 S CB -0.561 62.843 63.200 0.339 0.000 0.884 148 S HN 0.202 nan 8.310 nan 0.000 0.506 149 P HA 0.234 nan 4.420 nan 0.000 0.269 149 P C -2.295 174.962 177.300 -0.071 0.000 1.215 149 P CA -1.065 62.084 63.100 0.082 0.000 0.780 149 P CB -0.022 31.671 31.700 -0.012 0.000 0.898 150 P HA 0.014 nan 4.420 nan 0.000 0.277 150 P C -0.387 176.623 177.300 -0.483 0.000 1.271 150 P CA -0.052 62.570 63.100 -0.795 0.000 0.795 150 P CB 0.314 31.679 31.700 -0.558 0.000 1.101 151 S N -1.866 113.528 115.700 -0.511 0.000 3.476 151 S HA -0.145 4.327 4.470 0.003 0.000 0.309 151 S C 0.814 175.298 174.600 -0.194 0.000 1.222 151 S CA 0.870 58.905 58.200 -0.274 0.000 0.922 151 S CB -2.375 60.717 63.200 -0.180 0.000 1.023 151 S HN 0.512 nan 8.310 nan 0.000 0.591 152 L N -0.295 120.805 121.223 -0.206 0.000 2.640 152 L HA 0.401 4.743 4.340 0.003 0.000 0.230 152 L C 0.449 177.250 176.870 -0.115 0.000 1.123 152 L CA 0.292 55.062 54.840 -0.117 0.000 0.900 152 L CB 0.120 42.130 42.059 -0.083 0.000 1.146 152 L HN 0.357 nan 8.230 nan 0.000 0.484 153 I N 1.136 121.602 120.570 -0.174 0.000 2.321 153 I HA 0.276 4.447 4.170 0.003 0.000 0.291 153 I C -2.000 174.046 176.117 -0.118 0.000 0.998 153 I CA -1.941 59.207 61.300 -0.254 0.000 1.227 153 I CB 1.177 38.917 38.000 -0.433 0.000 1.368 153 I HN -0.197 nan 8.210 nan 0.000 0.466 154 P HA 0.118 nan 4.420 nan 0.000 0.266 154 P C -0.035 177.334 177.300 0.116 0.000 1.195 154 P CA -0.092 63.067 63.100 0.098 0.000 0.768 154 P CB 0.597 32.423 31.700 0.210 0.000 0.838 155 G N 2.623 111.499 108.800 0.128 0.000 2.511 155 G HA2 0.448 4.409 3.960 0.003 0.000 0.318 155 G HA3 0.448 4.409 3.960 0.003 0.000 0.318 155 G C -1.939 173.075 174.900 0.189 0.000 1.210 155 G CA -1.346 43.858 45.100 0.174 0.000 0.969 155 G HN 0.253 nan 8.290 nan 0.000 0.484 156 P HA 0.004 nan 4.420 nan 0.000 0.226 156 P C 1.313 178.621 177.300 0.014 0.000 1.153 156 P CA 1.055 64.239 63.100 0.139 0.000 0.777 156 P CB 0.374 32.172 31.700 0.164 0.000 0.794 157 G N -0.819 107.992 108.800 0.019 0.000 3.088 157 G HA2 0.015 3.977 3.960 0.003 0.000 0.217 157 G HA3 0.015 3.977 3.960 0.003 0.000 0.217 157 G C 0.487 175.409 174.900 0.036 0.000 1.159 157 G CA -0.321 44.748 45.100 -0.051 0.000 0.760 157 G HN 0.309 nan 8.290 nan 0.000 0.550 158 N N 1.110 119.851 118.700 0.069 0.000 2.503 158 N HA 0.296 5.037 4.740 0.003 0.000 0.267 158 N C 0.666 176.200 175.510 0.040 0.000 1.214 158 N CA -0.020 53.067 53.050 0.062 0.000 0.959 158 N CB 0.785 39.318 38.487 0.077 0.000 1.142 158 N HN 0.184 nan 8.380 nan 0.000 0.455 159 T N -1.867 112.706 114.554 0.032 0.000 2.766 159 T HA 0.065 4.417 4.350 0.003 0.000 0.295 159 T C 1.521 176.238 174.700 0.029 0.000 1.024 159 T CA -0.858 61.254 62.100 0.019 0.000 1.018 159 T CB 0.708 69.585 68.868 0.015 0.000 1.002 159 T HN 0.117 nan 8.240 nan 0.000 0.532 160 V N 1.502 121.427 119.914 0.019 0.000 2.343 160 V HA -0.169 3.953 4.120 0.003 0.000 0.247 160 V C 3.025 179.142 176.094 0.039 0.000 1.051 160 V CA 2.424 64.742 62.300 0.029 0.000 1.036 160 V CB -1.420 30.410 31.823 0.012 0.000 0.654 160 V HN 1.104 nan 8.190 nan 0.000 0.451 161 T N 0.466 115.038 114.554 0.030 0.000 2.720 161 T HA -0.202 4.150 4.350 0.003 0.000 0.268 161 T C 2.066 176.790 174.700 0.040 0.000 1.037 161 T CA 1.723 63.842 62.100 0.032 0.000 1.144 161 T CB -0.441 68.441 68.868 0.022 0.000 0.864 161 T HN 0.585 nan 8.240 nan 0.000 0.444 162 A N 0.926 123.769 122.820 0.039 0.000 1.902 162 A HA -0.021 4.301 4.320 0.003 0.000 0.217 162 A C 2.291 179.912 177.584 0.061 0.000 1.181 162 A CA 1.239 53.302 52.037 0.044 0.000 0.623 162 A CB -0.740 18.285 19.000 0.041 0.000 0.818 162 A HN 0.528 nan 8.150 nan 0.000 0.443 163 I N -0.394 120.220 120.570 0.073 0.000 2.202 163 I HA -0.238 3.934 4.170 0.003 0.000 0.242 163 I C 2.341 178.521 176.117 0.106 0.000 1.091 163 I CA 1.096 62.456 61.300 0.100 0.000 1.368 163 I CB -0.313 37.751 38.000 0.107 0.000 1.058 163 I HN 0.276 nan 8.210 nan 0.000 0.410 164 L N 0.196 121.474 121.223 0.092 0.000 2.083 164 L HA -0.216 4.125 4.340 0.003 0.000 0.209 164 L C 2.063 178.990 176.870 0.094 0.000 1.083 164 L CA 1.119 56.019 54.840 0.099 0.000 0.752 164 L CB -0.711 41.397 42.059 0.082 0.000 0.899 164 L HN 0.263 nan 8.230 nan 0.000 0.433 165 D N -0.261 120.182 120.400 0.073 0.000 2.117 165 D HA -0.178 4.464 4.640 0.003 0.000 0.198 165 D C 2.220 178.563 176.300 0.071 0.000 0.982 165 D CA 0.917 54.953 54.000 0.060 0.000 0.828 165 D CB -0.076 40.748 40.800 0.040 0.000 0.967 165 D HN 0.061 nan 8.370 nan 0.000 0.464 166 R N 0.310 120.858 120.500 0.081 0.000 2.073 166 R HA -0.025 4.317 4.340 0.003 0.000 0.234 166 R C 2.022 178.412 176.300 0.150 0.000 1.134 166 R CA 1.188 57.342 56.100 0.090 0.000 0.952 166 R CB -0.426 29.924 30.300 0.085 0.000 0.850 166 R HN 0.044 nan 8.270 nan 0.000 0.433 167 M N -0.512 119.205 119.600 0.195 0.000 2.175 167 M HA 0.055 4.537 4.480 0.003 0.000 0.264 167 M C 2.177 178.663 176.300 0.310 0.000 1.063 167 M CA 1.745 57.230 55.300 0.308 0.000 1.119 167 M CB -1.346 31.410 32.600 0.261 0.000 1.377 167 M HN 0.415 nan 8.290 nan 0.000 0.415 168 G N 0.018 108.931 108.800 0.188 0.000 2.408 168 G HA2 -0.253 3.708 3.960 0.003 0.000 0.217 168 G HA3 -0.253 3.708 3.960 0.003 0.000 0.217 168 G C 1.243 176.193 174.900 0.082 0.000 1.150 168 G CA 1.247 46.424 45.100 0.128 0.000 0.776 168 G HN 0.460 nan 8.290 nan 0.000 0.542 169 D N 1.133 121.577 120.400 0.073 0.000 2.097 169 D HA -0.015 4.627 4.640 0.003 0.000 0.195 169 D C 2.638 178.960 176.300 0.036 0.000 0.989 169 D CA 1.487 55.502 54.000 0.025 0.000 0.827 169 D CB -0.445 40.357 40.800 0.003 0.000 0.966 169 D HN 0.221 nan 8.370 nan 0.000 0.456 170 A N -1.027 121.869 122.820 0.128 0.000 2.070 170 A HA 0.277 4.599 4.320 0.003 0.000 0.220 170 A C 1.948 179.559 177.584 0.044 0.000 1.159 170 A CA 1.761 53.932 52.037 0.223 0.000 0.656 170 A CB -0.473 18.773 19.000 0.411 0.000 0.800 170 A HN 0.649 nan 8.150 nan 0.000 0.453 171 G N -3.277 105.472 108.800 -0.085 0.000 2.198 171 G HA2 -0.080 3.882 3.960 0.003 0.000 0.156 171 G HA3 -0.080 3.882 3.960 0.003 0.000 0.156 171 G C -0.138 174.514 174.900 -0.412 0.000 1.012 171 G CA -0.245 44.695 45.100 -0.266 0.000 0.692 171 G HN 0.280 nan 8.290 nan 0.000 0.492 172 F N 2.686 122.687 119.950 0.086 0.000 2.421 172 F HA 0.659 5.188 4.527 0.003 0.000 0.337 172 F C 1.190 177.027 175.800 0.063 0.000 1.105 172 F CA -0.288 57.755 58.000 0.071 0.000 1.049 172 F CB 1.685 40.733 39.000 0.080 0.000 1.139 172 F HN 0.198 nan 8.300 nan 0.000 0.479 173 S N 2.286 118.113 115.700 0.212 0.000 2.624 173 S HA 0.292 4.763 4.470 0.003 0.000 0.263 173 S C -2.020 172.673 174.600 0.154 0.000 1.287 173 S CA -1.029 57.256 58.200 0.142 0.000 0.990 173 S CB 1.160 64.421 63.200 0.102 0.000 0.950 173 S HN 0.385 nan 8.310 nan 0.000 0.561 174 P HA -0.088 nan 4.420 nan 0.000 0.216 174 P C 0.672 178.043 177.300 0.119 0.000 1.150 174 P CA 1.276 64.446 63.100 0.116 0.000 0.843 174 P CB -0.065 31.691 31.700 0.093 0.000 0.787 175 D N -0.529 119.932 120.400 0.102 0.000 2.117 175 D HA -0.154 4.488 4.640 0.003 0.000 0.197 175 D C 1.852 178.208 176.300 0.093 0.000 0.987 175 D CA 1.139 55.191 54.000 0.088 0.000 0.829 175 D CB -0.530 40.309 40.800 0.065 0.000 0.961 175 D HN 0.323 nan 8.370 nan 0.000 0.460 176 E N -0.019 120.255 120.200 0.122 0.000 2.204 176 E HA -0.083 4.269 4.350 0.003 0.000 0.194 176 E C 2.184 178.819 176.600 0.058 0.000 0.989 176 E CA 0.262 56.740 56.400 0.130 0.000 0.824 176 E CB 0.244 30.105 29.700 0.268 0.000 0.756 176 E HN 0.093 nan 8.360 nan 0.000 0.477 177 V N 0.729 120.689 119.914 0.076 0.000 2.358 177 V HA -0.222 3.899 4.120 0.003 0.000 0.246 177 V C 2.274 178.400 176.094 0.054 0.000 1.047 177 V CA 1.268 63.581 62.300 0.021 0.000 1.035 177 V CB -0.293 31.584 31.823 0.090 0.000 0.658 177 V HN 0.144 nan 8.190 nan 0.000 0.452 178 V N 0.292 120.281 119.914 0.124 0.000 2.427 178 V HA -0.229 3.893 4.120 0.003 0.000 0.248 178 V C 2.255 178.399 176.094 0.085 0.000 1.051 178 V CA 2.055 64.452 62.300 0.162 0.000 1.048 178 V CB -0.718 31.217 31.823 0.186 0.000 0.666 178 V HN 0.554 nan 8.190 nan 0.000 0.456 179 D N -0.031 120.404 120.400 0.059 0.000 2.144 179 D HA -0.127 4.515 4.640 0.003 0.000 0.199 179 D C 1.967 178.366 176.300 0.165 0.000 0.984 179 D CA 0.905 54.957 54.000 0.088 0.000 0.834 179 D CB -0.237 40.606 40.800 0.073 0.000 0.955 179 D HN 0.236 nan 8.370 nan 0.000 0.465 180 L N 0.600 121.847 121.223 0.041 0.000 2.131 180 L HA -0.083 4.259 4.340 0.003 0.000 0.210 180 L C 1.895 178.747 176.870 -0.030 0.000 1.092 180 L CA 0.873 55.701 54.840 -0.020 0.000 0.759 180 L CB -0.602 41.290 42.059 -0.278 0.000 0.903 180 L HN 0.081 nan 8.230 nan 0.000 0.435 181 L N -0.573 120.587 121.223 -0.105 0.000 2.633 181 L HA -0.002 4.340 4.340 0.003 0.000 0.235 181 L C 2.423 179.083 176.870 -0.351 0.000 1.163 181 L CA 1.207 55.876 54.840 -0.284 0.000 0.859 181 L CB -1.720 40.247 42.059 -0.154 0.000 0.973 181 L HN 0.260 nan 8.230 nan 0.000 0.451 182 A N -0.337 122.415 122.820 -0.113 0.000 2.070 182 A HA -0.133 4.189 4.320 0.003 0.000 0.220 182 A C 2.445 179.808 177.584 -0.368 0.000 1.159 182 A CA 1.338 53.226 52.037 -0.248 0.000 0.656 182 A CB -0.358 18.557 19.000 -0.141 0.000 0.800 182 A HN 0.393 nan 8.150 nan 0.000 0.453 183 A N -1.176 121.489 122.820 -0.258 0.000 2.125 183 A HA -0.171 4.151 4.320 0.003 0.000 0.219 183 A C 1.681 179.169 177.584 -0.160 0.000 1.156 183 A CA 1.254 53.208 52.037 -0.138 0.000 0.671 183 A CB -0.998 18.012 19.000 0.016 0.000 0.794 183 A HN 0.777 nan 8.150 nan 0.000 0.459 184 H N -1.298 117.392 119.070 -0.635 0.000 2.556 184 H HA 0.045 4.603 4.556 0.003 0.000 0.268 184 H C 1.916 176.767 175.328 -0.795 0.000 0.996 184 H CA 0.430 55.973 56.048 -0.841 0.000 1.157 184 H CB 0.287 29.209 29.762 -1.401 0.000 1.355 184 H HN 0.554 nan 8.280 nan 0.000 0.597 185 S N 0.522 115.943 115.700 -0.465 0.000 2.522 185 S HA -0.017 4.455 4.470 0.003 0.000 0.227 185 S C 0.609 175.142 174.600 -0.111 0.000 0.986 185 S CA 0.198 58.256 58.200 -0.237 0.000 0.929 185 S CB 0.135 63.150 63.200 -0.309 0.000 0.769 185 S HN 0.134 nan 8.310 nan 0.000 0.529 186 L N 1.935 123.102 121.223 -0.095 0.000 2.732 186 L HA 0.669 5.011 4.340 0.003 0.000 0.246 186 L C -0.182 176.633 176.870 -0.092 0.000 1.407 186 L CA -0.191 54.618 54.840 -0.050 0.000 0.861 186 L CB 0.106 42.163 42.059 -0.004 0.000 1.161 186 L HN 0.210 nan 8.230 nan 0.000 0.510 187 A N 0.090 122.835 122.820 -0.125 0.000 2.587 187 A HA 0.958 5.280 4.320 0.003 0.000 0.293 187 A C -0.524 176.962 177.584 -0.163 0.000 1.087 187 A CA 0.028 51.959 52.037 -0.176 0.000 0.692 187 A CB 1.925 20.736 19.000 -0.314 0.000 1.291 187 A HN 0.318 nan 8.150 nan 0.000 0.407 188 S N -0.313 115.267 115.700 -0.199 0.000 2.688 188 S HA 0.763 5.235 4.470 0.003 0.000 0.275 188 S C -1.127 173.301 174.600 -0.286 0.000 1.175 188 S CA -0.483 57.591 58.200 -0.209 0.000 0.818 188 S CB 1.465 64.538 63.200 -0.211 0.000 1.157 188 S HN 1.693 nan 8.310 nan 0.000 0.482 189 Q N -0.362 119.214 119.800 -0.374 0.000 2.387 189 Q HA 0.742 5.084 4.340 0.003 0.000 0.273 189 Q C -0.409 175.353 176.000 -0.396 0.000 1.089 189 Q CA -0.669 54.878 55.803 -0.427 0.000 0.824 189 Q CB 1.698 29.991 28.738 -0.741 0.000 1.367 189 Q HN 0.747 nan 8.270 nan 0.000 0.443 190 E N 1.017 121.043 120.200 -0.291 0.000 2.414 190 E HA 0.185 4.537 4.350 0.003 0.000 0.208 190 E C 0.818 177.411 176.600 -0.010 0.000 0.820 190 E CA 0.477 56.749 56.400 -0.214 0.000 1.143 190 E CB 0.803 30.379 29.700 -0.206 0.000 1.150 190 E HN 0.859 nan 8.360 nan 0.000 0.540 191 G N 0.337 109.118 108.800 -0.031 0.000 3.159 191 G HA2 0.036 3.998 3.960 0.003 0.000 0.232 191 G HA3 0.036 3.998 3.960 0.003 0.000 0.232 191 G C 1.164 176.092 174.900 0.047 0.000 1.116 191 G CA -0.066 45.054 45.100 0.033 0.000 0.767 191 G HN -0.042 nan 8.290 nan 0.000 0.547 192 L N 0.087 121.310 121.223 0.001 0.000 2.202 192 L HA 0.300 4.642 4.340 0.003 0.000 0.205 192 L C 0.762 177.726 176.870 0.157 0.000 1.083 192 L CA 0.780 55.692 54.840 0.120 0.000 0.790 192 L CB -0.356 41.741 42.059 0.062 0.000 0.942 192 L HN 0.263 nan 8.230 nan 0.000 0.452 193 N N -1.393 117.349 118.700 0.069 0.000 2.640 193 N HA 0.053 4.795 4.740 0.003 0.000 0.262 193 N C 0.733 176.300 175.510 0.096 0.000 1.174 193 N CA 0.250 53.385 53.050 0.142 0.000 0.791 193 N CB 0.787 39.438 38.487 0.273 0.000 1.279 193 N HN -0.030 nan 8.380 nan 0.000 0.535 194 S N 0.859 116.623 115.700 0.106 0.000 2.474 194 S HA -0.098 4.374 4.470 0.003 0.000 0.235 194 S C 1.888 176.565 174.600 0.128 0.000 0.997 194 S CA 0.638 58.918 58.200 0.134 0.000 0.949 194 S CB 0.024 63.287 63.200 0.105 0.000 0.766 194 S HN 0.566 nan 8.310 nan 0.000 0.517 195 A N 2.076 124.960 122.820 0.106 0.000 2.067 195 A HA 0.230 4.552 4.320 0.003 0.000 0.219 195 A C 1.486 179.137 177.584 0.112 0.000 1.158 195 A CA 0.889 52.982 52.037 0.093 0.000 0.661 195 A CB -0.707 18.343 19.000 0.083 0.000 0.801 195 A HN 0.859 nan 8.150 nan 0.000 0.452 196 I N -4.720 115.930 120.570 0.133 0.000 2.956 196 I HA 0.448 4.620 4.170 0.003 0.000 0.311 196 I C -0.258 175.938 176.117 0.131 0.000 1.436 196 I CA -1.003 60.377 61.300 0.134 0.000 0.872 196 I CB 0.052 38.136 38.000 0.140 0.000 2.099 196 I HN 0.025 nan 8.210 nan 0.000 0.624 197 F N 4.259 124.207 119.950 -0.003 0.000 2.623 197 F HA 0.199 4.727 4.527 0.002 0.000 0.383 197 F C 1.481 177.264 175.800 -0.029 0.000 1.077 197 F CA 0.605 58.588 58.000 -0.027 0.000 1.268 197 F CB 0.237 39.226 39.000 -0.017 0.000 1.053 197 F HN 0.514 nan 8.300 nan 0.000 0.571 198 R N 1.932 122.126 120.500 -0.511 0.000 3.651 198 R HA -0.181 4.161 4.340 0.003 0.000 0.292 198 R C -0.268 175.924 176.300 -0.180 0.000 1.161 198 R CA 0.636 56.472 56.100 -0.440 0.000 0.787 198 R CB -2.297 27.735 30.300 -0.446 0.000 1.249 198 R HN 0.727 nan 8.270 nan 0.000 0.476 199 S N 0.468 116.099 115.700 -0.115 0.000 2.516 199 S HA 0.339 4.811 4.470 0.003 0.000 0.282 199 S C -1.954 172.637 174.600 -0.015 0.000 1.286 199 S CA -1.229 56.970 58.200 -0.002 0.000 1.066 199 S CB 1.077 64.336 63.200 0.098 0.000 0.884 199 S HN -0.042 nan 8.310 nan 0.000 0.491 200 P HA 0.183 nan 4.420 nan 0.000 0.272 200 P C 0.347 177.698 177.300 0.085 0.000 1.223 200 P CA -0.589 62.525 63.100 0.024 0.000 0.784 200 P CB 0.421 32.147 31.700 0.043 0.000 0.923 201 L N 0.714 121.972 121.223 0.059 0.000 2.446 201 L HA 0.162 4.503 4.340 0.003 0.000 0.219 201 L C 0.808 177.808 176.870 0.215 0.000 1.116 201 L CA 1.568 56.494 54.840 0.144 0.000 0.844 201 L CB -0.889 41.192 42.059 0.037 0.000 0.970 201 L HN 0.491 nan 8.230 nan 0.000 0.457 202 D N -4.084 116.415 120.400 0.165 0.000 2.652 202 D HA 0.132 4.774 4.640 0.003 0.000 0.285 202 D C 0.662 177.062 176.300 0.165 0.000 1.173 202 D CA 0.169 54.285 54.000 0.193 0.000 0.981 202 D CB 0.500 41.421 40.800 0.201 0.000 1.440 202 D HN -0.148 nan 8.370 nan 0.000 0.485 203 S N -1.695 114.116 115.700 0.185 0.000 2.607 203 S HA 0.079 4.551 4.470 0.003 0.000 0.224 203 S C 0.686 175.323 174.600 0.062 0.000 0.969 203 S CA 0.609 58.888 58.200 0.132 0.000 0.927 203 S CB -0.982 62.279 63.200 0.103 0.000 0.772 203 S HN 0.725 nan 8.310 nan 0.000 0.533 204 T N -0.721 113.864 114.554 0.051 0.000 3.410 204 T HA 0.426 4.778 4.350 0.003 0.000 0.328 204 T C -2.203 172.504 174.700 0.012 0.000 1.567 204 T CA -1.522 60.592 62.100 0.022 0.000 1.626 204 T CB 1.381 70.258 68.868 0.015 0.000 0.939 204 T HN 0.011 nan 8.240 nan 0.000 0.656 205 P HA -0.055 nan 4.420 nan 0.000 0.231 205 P C 0.647 177.936 177.300 -0.019 0.000 1.158 205 P CA 0.792 63.883 63.100 -0.014 0.000 0.763 205 P CB 0.244 31.930 31.700 -0.023 0.000 0.805 206 Q N -0.644 119.150 119.800 -0.011 0.000 2.172 206 Q HA 0.242 4.584 4.340 0.003 0.000 0.217 206 Q C -0.465 175.535 176.000 0.001 0.000 0.832 206 Q CA -0.064 55.731 55.803 -0.013 0.000 1.010 206 Q CB 1.283 30.011 28.738 -0.017 0.000 1.133 206 Q HN 0.055 nan 8.270 nan 0.000 0.489 207 V N 1.063 120.985 119.914 0.014 0.000 2.577 207 V HA 0.271 4.393 4.120 0.003 0.000 0.303 207 V C -1.049 175.080 176.094 0.058 0.000 1.042 207 V CA -0.852 61.467 62.300 0.031 0.000 0.872 207 V CB 1.635 33.466 31.823 0.013 0.000 0.998 207 V HN 0.166 nan 8.190 nan 0.000 0.423 208 F N 6.795 126.700 119.950 -0.075 0.000 2.423 208 F HA 0.570 5.099 4.527 0.003 0.000 0.356 208 F C 0.086 175.845 175.800 -0.069 0.000 1.170 208 F CA -0.456 57.481 58.000 -0.105 0.000 1.163 208 F CB -0.118 38.803 39.000 -0.131 0.000 1.318 208 F HN 0.758 nan 8.300 nan 0.000 0.569 209 D N 1.461 121.641 120.400 -0.367 0.000 2.744 209 D HA 0.192 4.834 4.640 0.003 0.000 0.304 209 D C 0.311 176.462 176.300 -0.248 0.000 1.179 209 D CA -0.673 53.167 54.000 -0.267 0.000 1.024 209 D CB 0.970 41.714 40.800 -0.094 0.000 1.453 209 D HN 0.065 nan 8.370 nan 0.000 0.529 210 T N -0.449 114.041 114.554 -0.106 0.000 3.085 210 T HA -0.067 4.285 4.350 0.003 0.000 0.263 210 T C 1.358 176.107 174.700 0.081 0.000 1.127 210 T CA 0.757 62.869 62.100 0.021 0.000 1.103 210 T CB -0.134 68.720 68.868 -0.023 0.000 0.921 210 T HN 0.242 nan 8.240 nan 0.000 0.510 211 Q N 0.405 120.231 119.800 0.043 0.000 2.152 211 Q HA -0.129 4.213 4.340 0.003 0.000 0.206 211 Q C 1.889 177.950 176.000 0.101 0.000 0.985 211 Q CA 1.299 57.151 55.803 0.081 0.000 0.863 211 Q CB -0.694 28.091 28.738 0.078 0.000 0.904 211 Q HN 0.651 nan 8.270 nan 0.000 0.422 212 F N 0.376 120.268 119.950 -0.096 0.000 2.126 212 F HA -0.265 4.263 4.527 0.003 0.000 0.299 212 F C 1.747 177.481 175.800 -0.109 0.000 1.096 212 F CA 1.285 59.193 58.000 -0.154 0.000 1.255 212 F CB -0.430 38.363 39.000 -0.345 0.000 0.997 212 F HN -0.003 nan 8.300 nan 0.000 0.479 213 Y N 0.266 120.423 120.300 -0.239 0.000 2.242 213 Y HA -0.132 4.420 4.550 0.003 0.000 0.291 213 Y C 2.414 178.334 175.900 0.034 0.000 1.137 213 Y CA 1.631 59.550 58.100 -0.302 0.000 1.181 213 Y CB -0.736 37.481 38.460 -0.405 0.000 0.989 213 Y HN 0.079 nan 8.280 nan 0.000 0.527 214 I N -0.065 120.618 120.570 0.188 0.000 2.163 214 I HA -0.264 3.907 4.170 0.003 0.000 0.240 214 I C 2.067 178.262 176.117 0.129 0.000 1.081 214 I CA 1.605 63.033 61.300 0.214 0.000 1.353 214 I CB -0.375 37.737 38.000 0.187 0.000 1.054 214 I HN 0.219 nan 8.210 nan 0.000 0.407 215 E N 0.307 120.549 120.200 0.071 0.000 2.150 215 E HA -0.174 4.178 4.350 0.003 0.000 0.193 215 E C 2.079 178.628 176.600 -0.085 0.000 0.985 215 E CA 1.813 58.219 56.400 0.010 0.000 0.814 215 E CB -0.134 29.604 29.700 0.064 0.000 0.752 215 E HN 0.602 nan 8.360 nan 0.000 0.466 216 T N -0.197 114.290 114.554 -0.113 0.000 2.962 216 T HA -0.076 4.276 4.350 0.003 0.000 0.270 216 T C 1.674 176.299 174.700 -0.126 0.000 1.088 216 T CA 0.388 62.402 62.100 -0.144 0.000 1.127 216 T CB 0.014 68.763 68.868 -0.198 0.000 0.883 216 T HN -0.025 nan 8.240 nan 0.000 0.493 217 L N -0.113 121.086 121.223 -0.041 0.000 2.492 217 L HA 0.393 4.734 4.340 0.003 0.000 0.223 217 L C 0.613 177.421 176.870 -0.104 0.000 1.132 217 L CA 0.187 54.990 54.840 -0.061 0.000 0.850 217 L CB -1.099 41.005 42.059 0.076 0.000 0.966 217 L HN 0.266 nan 8.230 nan 0.000 0.454 218 L N 0.031 121.193 121.223 -0.102 0.000 2.452 218 L HA 0.069 4.410 4.340 0.003 0.000 0.267 218 L C 0.673 177.463 176.870 -0.134 0.000 1.188 218 L CA 0.094 54.865 54.840 -0.115 0.000 0.821 218 L CB -0.006 41.988 42.059 -0.109 0.000 1.102 218 L HN 0.008 nan 8.230 nan 0.000 0.470 219 K N 1.057 121.387 120.400 -0.117 0.000 2.472 219 K HA 0.206 4.528 4.320 0.003 0.000 0.280 219 K C 0.238 176.763 176.600 -0.124 0.000 1.028 219 K CA 0.355 56.575 56.287 -0.110 0.000 1.045 219 K CB 0.247 32.695 32.500 -0.087 0.000 0.902 219 K HN 0.764 nan 8.250 nan 0.000 0.478 220 G N 2.703 111.426 108.800 -0.129 0.000 2.367 220 G HA2 0.082 4.044 3.960 0.003 0.000 0.280 220 G HA3 0.082 4.044 3.960 0.003 0.000 0.280 220 G C 0.301 175.136 174.900 -0.108 0.000 1.175 220 G CA -0.334 44.683 45.100 -0.139 0.000 1.001 220 G HN 0.720 nan 8.290 nan 0.000 0.437 221 T N 1.267 115.758 114.554 -0.104 0.000 2.987 221 T HA 0.170 4.522 4.350 0.003 0.000 0.248 221 T C 1.054 175.721 174.700 -0.054 0.000 0.997 221 T CA 0.705 62.764 62.100 -0.068 0.000 1.013 221 T CB 0.330 69.167 68.868 -0.052 0.000 1.077 221 T HN 0.471 nan 8.240 nan 0.000 0.483 222 T N 2.047 116.561 114.554 -0.067 0.000 2.856 222 T HA 0.487 4.839 4.350 0.003 0.000 0.283 222 T C -0.862 173.804 174.700 -0.055 0.000 1.008 222 T CA -0.579 61.496 62.100 -0.043 0.000 0.997 222 T CB 2.418 71.274 68.868 -0.019 0.000 0.992 222 T HN 0.063 nan 8.240 nan 0.000 0.454 223 Q N 3.430 123.210 119.800 -0.032 0.000 2.368 223 Q HA 0.272 4.614 4.340 0.003 0.000 0.256 223 Q C -1.597 174.400 176.000 -0.004 0.000 0.980 223 Q CA -2.254 53.529 55.803 -0.033 0.000 0.887 223 Q CB 1.186 29.912 28.738 -0.020 0.000 1.221 223 Q HN 0.327 nan 8.270 nan 0.000 0.458 224 P HA 0.038 nan 4.420 nan 0.000 0.225 224 P C 0.235 177.575 177.300 0.067 0.000 1.156 224 P CA 0.508 63.637 63.100 0.048 0.000 0.787 224 P CB 0.485 32.228 31.700 0.072 0.000 0.802 225 G N 0.411 109.251 108.800 0.068 0.000 3.013 225 G HA2 0.431 4.393 3.960 0.003 0.000 0.278 225 G HA3 0.431 4.393 3.960 0.003 0.000 0.278 225 G C -1.986 172.947 174.900 0.055 0.000 1.353 225 G CA -1.142 44.003 45.100 0.076 0.000 1.043 225 G HN -0.200 nan 8.290 nan 0.000 0.523 226 P HA 0.006 nan 4.420 nan 0.000 0.220 226 P C 0.668 177.991 177.300 0.039 0.000 1.148 226 P CA 1.178 64.304 63.100 0.042 0.000 0.803 226 P CB 0.245 31.970 31.700 0.042 0.000 0.782 227 S N -1.617 114.112 115.700 0.049 0.000 2.794 227 S HA 0.541 5.013 4.470 0.003 0.000 0.299 227 S C -0.845 173.788 174.600 0.055 0.000 1.179 227 S CA -1.009 57.218 58.200 0.045 0.000 0.838 227 S CB 0.918 64.147 63.200 0.049 0.000 1.206 227 S HN -0.211 nan 8.310 nan 0.000 0.523 228 L N 1.628 122.880 121.223 0.047 0.000 2.307 228 L HA 0.646 4.988 4.340 0.003 0.000 0.282 228 L C 1.073 178.000 176.870 0.095 0.000 1.051 228 L CA 0.131 54.999 54.840 0.047 0.000 0.804 228 L CB 0.840 42.901 42.059 0.005 0.000 1.197 228 L HN 1.127 nan 8.230 nan 0.000 0.431 229 G N 1.624 110.515 108.800 0.152 0.000 2.532 229 G HA2 0.253 4.215 3.960 0.003 0.000 0.291 229 G HA3 0.253 4.215 3.960 0.003 0.000 0.291 229 G C -0.747 174.289 174.900 0.228 0.000 1.349 229 G CA -0.487 44.744 45.100 0.218 0.000 1.038 229 G HN 0.364 nan 8.290 nan 0.000 0.518 230 F N 1.066 121.098 119.950 0.137 0.000 2.578 230 F HA 0.355 4.884 4.527 0.002 0.000 0.381 230 F C 1.175 177.069 175.800 0.156 0.000 1.069 230 F CA 0.216 58.286 58.000 0.117 0.000 1.231 230 F CB 0.410 39.469 39.000 0.099 0.000 1.086 230 F HN 1.098 nan 8.300 nan 0.000 0.564 231 A N 3.546 125.956 122.820 -0.683 0.000 2.798 231 A HA -0.309 4.013 4.320 0.003 0.000 0.282 231 A C 0.574 178.045 177.584 -0.188 0.000 1.464 231 A CA 1.207 52.927 52.037 -0.528 0.000 0.844 231 A CB -2.441 16.161 19.000 -0.663 0.000 1.006 231 A HN 0.854 nan 8.150 nan 0.000 0.577 232 E N 0.067 120.191 120.200 -0.127 0.000 2.266 232 E HA 0.469 4.821 4.350 0.003 0.000 0.277 232 E C -0.016 176.430 176.600 -0.257 0.000 1.018 232 E CA -0.602 55.645 56.400 -0.255 0.000 0.840 232 E CB 0.532 30.122 29.700 -0.182 0.000 1.082 232 E HN 0.429 nan 8.360 nan 0.000 0.395 233 E N 2.315 122.313 120.200 -0.337 0.000 2.320 233 E HA 0.265 4.617 4.350 0.003 0.000 0.264 233 E C -0.695 175.752 176.600 -0.256 0.000 0.923 233 E CA -1.002 55.252 56.400 -0.242 0.000 0.796 233 E CB 1.281 30.855 29.700 -0.210 0.000 1.262 233 E HN 0.392 nan 8.360 nan 0.000 0.428 234 L N 1.324 122.436 121.223 -0.185 0.000 2.456 234 L HA 0.064 4.406 4.340 0.003 0.000 0.272 234 L C 0.846 177.598 176.870 -0.197 0.000 1.189 234 L CA 0.631 55.371 54.840 -0.166 0.000 0.846 234 L CB 0.322 42.308 42.059 -0.122 0.000 1.111 234 L HN 0.572 nan 8.230 nan 0.000 0.475 235 S N 4.263 119.844 115.700 -0.199 0.000 2.766 235 S HA 0.651 5.123 4.470 0.003 0.000 0.307 235 S C -2.058 172.378 174.600 -0.273 0.000 1.121 235 S CA -1.008 57.045 58.200 -0.244 0.000 0.980 235 S CB 1.754 64.814 63.200 -0.232 0.000 1.159 235 S HN 0.545 nan 8.310 nan 0.000 0.546 236 P HA 0.242 nan 4.420 nan 0.000 0.235 236 P C -0.476 176.593 177.300 -0.384 0.000 1.177 236 P CA 0.457 63.269 63.100 -0.480 0.000 0.785 236 P CB -0.369 30.934 31.700 -0.663 0.000 0.885 237 F N -3.994 115.950 119.950 -0.011 0.000 2.744 237 F HA 0.579 5.107 4.527 0.002 0.000 0.311 237 F C -3.192 172.612 175.800 0.006 0.000 1.144 237 F CA -3.584 54.415 58.000 -0.003 0.000 0.938 237 F CB -0.643 38.358 39.000 0.002 0.000 1.292 237 F HN -0.440 nan 8.300 nan 0.000 0.444 238 P HA 0.243 nan 4.420 nan 0.000 0.263 238 P C 0.832 178.238 177.300 0.176 0.000 1.175 238 P CA 2.269 65.460 63.100 0.150 0.000 0.761 238 P CB 0.543 32.308 31.700 0.109 0.000 0.794 239 G N 1.653 110.533 108.800 0.134 0.000 2.284 239 G HA2 -0.278 3.683 3.960 0.003 0.000 0.247 239 G HA3 -0.278 3.683 3.960 0.003 0.000 0.247 239 G C 0.210 175.205 174.900 0.158 0.000 1.012 239 G CA 0.147 45.328 45.100 0.136 0.000 0.618 239 G HN 0.639 nan 8.290 nan 0.000 0.521 240 E N -0.103 120.199 120.200 0.170 0.000 2.249 240 E HA 0.609 4.961 4.350 0.003 0.000 0.280 240 E C -0.782 175.885 176.600 0.112 0.000 1.016 240 E CA -1.039 55.445 56.400 0.140 0.000 0.830 240 E CB 0.460 30.199 29.700 0.065 0.000 1.081 240 E HN 0.222 nan 8.360 nan 0.000 0.395 241 F N 3.813 123.761 119.950 -0.002 0.000 2.421 241 F HA 0.431 4.959 4.527 0.002 0.000 0.337 241 F C -0.437 175.355 175.800 -0.013 0.000 1.105 241 F CA -0.744 57.250 58.000 -0.010 0.000 1.049 241 F CB 1.089 40.084 39.000 -0.008 0.000 1.139 241 F HN 0.377 nan 8.300 nan 0.000 0.479 242 R N 8.092 128.248 120.500 -0.574 0.000 2.439 242 R HA 0.469 4.810 4.340 0.003 0.000 0.310 242 R C -1.059 174.993 176.300 -0.414 0.000 0.955 242 R CA -0.868 55.053 56.100 -0.298 0.000 0.853 242 R CB 1.240 31.385 30.300 -0.257 0.000 1.171 242 R HN 0.902 nan 8.270 nan 0.000 0.449 243 M N 2.781 122.380 119.600 -0.002 0.000 2.367 243 M HA 0.362 4.844 4.480 0.003 0.000 0.339 243 M C 0.845 177.149 176.300 0.007 0.000 1.177 243 M CA -0.448 54.898 55.300 0.078 0.000 1.068 243 M CB 1.948 34.743 32.600 0.325 0.000 1.602 243 M HN 0.642 nan 8.290 nan 0.000 0.457 244 R N 1.491 121.961 120.500 -0.051 0.000 2.096 244 R HA -0.161 4.181 4.340 0.003 0.000 0.240 244 R C 2.090 178.371 176.300 -0.032 0.000 1.139 244 R CA 2.814 58.870 56.100 -0.074 0.000 0.952 244 R CB -0.287 29.945 30.300 -0.112 0.000 0.854 244 R HN 1.041 nan 8.270 nan 0.000 0.436 245 S N 0.227 115.944 115.700 0.028 0.000 2.368 245 S HA -0.146 4.325 4.470 0.003 0.000 0.225 245 S C 1.452 176.089 174.600 0.061 0.000 1.030 245 S CA 1.426 59.660 58.200 0.057 0.000 0.999 245 S CB -0.316 62.956 63.200 0.121 0.000 0.844 245 S HN 0.327 nan 8.310 nan 0.000 0.459 246 D N 2.409 122.892 120.400 0.138 0.000 2.117 246 D HA 0.087 4.728 4.640 0.003 0.000 0.198 246 D C 2.337 178.553 176.300 -0.141 0.000 0.982 246 D CA 1.441 55.546 54.000 0.176 0.000 0.828 246 D CB -0.742 40.319 40.800 0.436 0.000 0.967 246 D HN 0.524 nan 8.370 nan 0.000 0.464 247 A N 0.636 123.382 122.820 -0.124 0.000 1.877 247 A HA -0.156 4.166 4.320 0.003 0.000 0.216 247 A C 2.123 179.551 177.584 -0.261 0.000 1.186 247 A CA 1.040 52.950 52.037 -0.212 0.000 0.620 247 A CB -0.635 18.270 19.000 -0.158 0.000 0.822 247 A HN 0.141 nan 8.150 nan 0.000 0.443 248 L N -0.547 120.565 121.223 -0.185 0.000 2.056 248 L HA -0.059 4.283 4.340 0.003 0.000 0.207 248 L C 2.466 179.204 176.870 -0.220 0.000 1.078 248 L CA 1.410 56.150 54.840 -0.166 0.000 0.749 248 L CB -0.943 41.061 42.059 -0.093 0.000 0.901 248 L HN 0.364 nan 8.230 nan 0.000 0.433 249 L N -1.159 119.914 121.223 -0.249 0.000 2.131 249 L HA -0.166 4.175 4.340 0.003 0.000 0.210 249 L C 2.530 179.028 176.870 -0.619 0.000 1.092 249 L CA 0.998 55.679 54.840 -0.266 0.000 0.759 249 L CB -0.651 41.363 42.059 -0.074 0.000 0.903 249 L HN 0.255 nan 8.230 nan 0.000 0.435 250 A N 0.035 122.175 122.820 -1.133 0.000 1.969 250 A HA -0.145 4.177 4.320 0.003 0.000 0.218 250 A C 2.299 179.528 177.584 -0.592 0.000 1.169 250 A CA 1.339 52.501 52.037 -1.459 0.000 0.635 250 A CB -0.273 17.880 19.000 -1.413 0.000 0.810 250 A HN 0.360 nan 8.150 nan 0.000 0.445 251 R N -0.630 119.639 120.500 -0.385 0.000 2.308 251 R HA 0.109 4.451 4.340 0.003 0.000 0.202 251 R C 0.077 176.297 176.300 -0.133 0.000 0.898 251 R CA -0.023 55.950 56.100 -0.211 0.000 1.046 251 R CB 0.253 30.444 30.300 -0.183 0.000 1.026 251 R HN 0.475 nan 8.270 nan 0.000 0.512 252 D N 0.531 120.857 120.400 -0.125 0.000 2.382 252 D HA -0.044 4.597 4.640 0.003 0.000 0.245 252 D C 0.900 177.181 176.300 -0.031 0.000 1.120 252 D CA 0.210 54.172 54.000 -0.065 0.000 0.890 252 D CB 1.317 42.087 40.800 -0.050 0.000 1.201 252 D HN 0.114 nan 8.370 nan 0.000 0.433 253 S N 3.908 119.599 115.700 -0.016 0.000 2.442 253 S HA -0.159 4.313 4.470 0.003 0.000 0.236 253 S C 1.612 176.222 174.600 0.017 0.000 1.007 253 S CA 0.630 58.830 58.200 0.001 0.000 0.965 253 S CB -0.043 63.158 63.200 0.001 0.000 0.773 253 S HN 0.540 nan 8.310 nan 0.000 0.504 254 R N 1.002 121.515 120.500 0.021 0.000 2.189 254 R HA 0.042 4.384 4.340 0.003 0.000 0.218 254 R C 1.824 178.159 176.300 0.058 0.000 1.074 254 R CA 1.519 57.640 56.100 0.036 0.000 0.991 254 R CB -0.277 30.045 30.300 0.037 0.000 0.883 254 R HN 0.785 nan 8.270 nan 0.000 0.457 255 T N -4.525 110.068 114.554 0.065 0.000 2.986 255 T HA 0.317 4.669 4.350 0.003 0.000 0.264 255 T C 1.765 176.555 174.700 0.149 0.000 0.964 255 T CA 0.196 62.368 62.100 0.120 0.000 0.895 255 T CB 0.597 69.556 68.868 0.152 0.000 1.163 255 T HN 0.084 nan 8.240 nan 0.000 0.517 256 A N 1.030 123.897 122.820 0.079 0.000 1.940 256 A HA -0.036 4.286 4.320 0.003 0.000 0.219 256 A C 2.455 180.115 177.584 0.126 0.000 1.176 256 A CA 1.582 53.667 52.037 0.081 0.000 0.631 256 A CB -1.413 17.597 19.000 0.017 0.000 0.814 256 A HN 0.679 nan 8.150 nan 0.000 0.446 257 c N -1.622 117.031 118.600 0.089 0.000 2.457 257 c HA 0.040 4.612 4.570 0.003 0.000 0.278 257 c C 2.746 176.873 174.090 0.062 0.000 1.309 257 c CA 1.145 57.515 56.329 0.068 0.000 1.735 257 c CB -1.102 41.432 42.510 0.040 0.000 1.992 257 c HN 0.715 nan 8.230 nan 0.000 0.493 258 R N 0.375 120.922 120.500 0.077 0.000 2.075 258 R HA -0.105 4.237 4.340 0.003 0.000 0.232 258 R C 2.187 178.500 176.300 0.022 0.000 1.126 258 R CA 1.451 57.572 56.100 0.035 0.000 0.963 258 R CB -0.861 29.473 30.300 0.057 0.000 0.858 258 R HN 0.718 nan 8.270 nan 0.000 0.435 259 W N 1.472 122.738 121.300 -0.056 0.000 2.335 259 W HA -0.246 4.416 4.660 0.003 0.000 0.311 259 W C 1.801 178.254 176.519 -0.111 0.000 1.213 259 W CA 2.137 59.450 57.345 -0.053 0.000 1.274 259 W CB -0.434 29.063 29.460 0.062 0.000 1.148 259 W HN 0.376 nan 8.180 nan 0.000 0.498 260 Q N 0.338 120.263 119.800 0.209 0.000 2.124 260 Q HA -0.198 4.144 4.340 0.003 0.000 0.202 260 Q C 2.387 178.308 176.000 -0.131 0.000 0.977 260 Q CA 2.624 58.471 55.803 0.072 0.000 0.850 260 Q CB -0.353 28.437 28.738 0.087 0.000 0.901 260 Q HN 0.190 nan 8.270 nan 0.000 0.429 261 S N -0.563 115.058 115.700 -0.132 0.000 2.474 261 S HA -0.073 4.398 4.470 0.003 0.000 0.235 261 S C 1.693 176.140 174.600 -0.255 0.000 0.997 261 S CA 0.680 58.774 58.200 -0.176 0.000 0.949 261 S CB -0.047 63.079 63.200 -0.123 0.000 0.766 261 S HN 0.341 nan 8.310 nan 0.000 0.517 262 M N 2.497 121.859 119.600 -0.398 0.000 2.618 262 M HA 0.074 4.556 4.480 0.003 0.000 0.240 262 M C 2.061 178.098 176.300 -0.438 0.000 1.123 262 M CA 1.212 56.145 55.300 -0.613 0.000 1.060 262 M CB -1.269 30.455 32.600 -1.460 0.000 1.535 262 M HN 0.729 nan 8.290 nan 0.000 0.507 263 T N -2.514 111.875 114.554 -0.275 0.000 3.014 263 T HA 0.001 4.352 4.350 0.003 0.000 0.263 263 T C 1.671 176.297 174.700 -0.124 0.000 1.078 263 T CA 1.285 63.303 62.100 -0.136 0.000 1.135 263 T CB -0.246 68.551 68.868 -0.120 0.000 0.895 263 T HN 0.381 nan 8.240 nan 0.000 0.480 264 S N -0.139 115.465 115.700 -0.161 0.000 2.523 264 S HA 0.387 4.859 4.470 0.003 0.000 0.217 264 S C 0.654 175.202 174.600 -0.087 0.000 0.996 264 S CA -0.389 57.741 58.200 -0.116 0.000 0.921 264 S CB 0.206 63.321 63.200 -0.142 0.000 0.829 264 S HN 0.383 nan 8.310 nan 0.000 0.495 265 S N 1.032 116.673 115.700 -0.098 0.000 2.779 265 S HA 0.433 4.905 4.470 0.003 0.000 0.293 265 S C 0.209 174.764 174.600 -0.076 0.000 1.150 265 S CA -0.734 57.421 58.200 -0.075 0.000 1.057 265 S CB 0.769 63.928 63.200 -0.070 0.000 1.021 265 S HN 0.191 nan 8.310 nan 0.000 0.485 266 N N 3.339 122.006 118.700 -0.056 0.000 2.244 266 N HA -0.100 4.641 4.740 0.003 0.000 0.183 266 N C 1.504 177.003 175.510 -0.017 0.000 1.016 266 N CA 1.035 54.053 53.050 -0.054 0.000 0.866 266 N CB -0.067 38.400 38.487 -0.034 0.000 0.980 266 N HN 0.847 nan 8.380 nan 0.000 0.430 267 E N 0.668 120.863 120.200 -0.008 0.000 2.047 267 E HA -0.097 4.255 4.350 0.003 0.000 0.191 267 E C 1.815 178.421 176.600 0.011 0.000 0.987 267 E CA 0.818 57.225 56.400 0.012 0.000 0.799 267 E CB 0.208 29.909 29.700 0.003 0.000 0.752 267 E HN -0.016 nan 8.360 nan 0.000 0.449 268 V N 1.500 121.403 119.914 -0.018 0.000 2.343 268 V HA -0.293 3.829 4.120 0.003 0.000 0.247 268 V C 2.484 178.566 176.094 -0.020 0.000 1.051 268 V CA 2.050 64.335 62.300 -0.026 0.000 1.036 268 V CB -0.491 31.297 31.823 -0.060 0.000 0.654 268 V HN 0.461 nan 8.190 nan 0.000 0.451 269 M N 0.521 120.092 119.600 -0.049 0.000 2.086 269 M HA -0.122 4.360 4.480 0.003 0.000 0.261 269 M C 2.052 178.414 176.300 0.103 0.000 1.067 269 M CA 2.461 57.733 55.300 -0.047 0.000 1.116 269 M CB -0.642 31.877 32.600 -0.134 0.000 1.348 269 M HN 0.378 nan 8.290 nan 0.000 0.407 270 G N 0.003 108.895 108.800 0.154 0.000 2.422 270 G HA2 -0.273 3.688 3.960 0.003 0.000 0.218 270 G HA3 -0.273 3.688 3.960 0.003 0.000 0.218 270 G C 1.394 176.434 174.900 0.235 0.000 1.146 270 G CA 0.832 46.126 45.100 0.324 0.000 0.769 270 G HN 0.580 nan 8.290 nan 0.000 0.547 271 Q N 0.729 120.606 119.800 0.128 0.000 2.046 271 Q HA -0.073 4.269 4.340 0.003 0.000 0.200 271 Q C 2.666 178.718 176.000 0.086 0.000 0.975 271 Q CA 1.061 56.915 55.803 0.085 0.000 0.836 271 Q CB -0.297 28.468 28.738 0.045 0.000 0.896 271 Q HN 0.470 nan 8.270 nan 0.000 0.428 272 R N -0.722 119.831 120.500 0.089 0.000 2.081 272 R HA -0.165 4.177 4.340 0.003 0.000 0.235 272 R C 2.345 178.719 176.300 0.123 0.000 1.131 272 R CA 1.470 57.617 56.100 0.077 0.000 0.960 272 R CB -0.652 29.674 30.300 0.043 0.000 0.856 272 R HN 0.322 nan 8.270 nan 0.000 0.436 273 Y N 1.956 122.296 120.300 0.067 0.000 2.145 273 Y HA -0.234 4.318 4.550 0.003 0.000 0.286 273 Y C 2.597 178.522 175.900 0.043 0.000 1.145 273 Y CA 1.608 59.760 58.100 0.087 0.000 1.148 273 Y CB -0.257 38.344 38.460 0.235 0.000 0.981 273 Y HN -0.118 nan 8.280 nan 0.000 0.507 274 R N 0.201 120.718 120.500 0.029 0.000 2.091 274 R HA -0.191 4.151 4.340 0.003 0.000 0.238 274 R C 2.285 178.523 176.300 -0.102 0.000 1.136 274 R CA 1.414 57.461 56.100 -0.089 0.000 0.959 274 R CB -0.557 29.749 30.300 0.009 0.000 0.856 274 R HN 0.460 nan 8.270 nan 0.000 0.437 275 A N 0.561 123.358 122.820 -0.037 0.000 1.898 275 A HA -0.045 4.277 4.320 0.003 0.000 0.216 275 A C 2.334 179.906 177.584 -0.020 0.000 1.181 275 A CA 1.526 53.552 52.037 -0.019 0.000 0.620 275 A CB -0.693 18.314 19.000 0.011 0.000 0.819 275 A HN 0.528 nan 8.150 nan 0.000 0.442 276 A N -1.069 121.731 122.820 -0.033 0.000 1.930 276 A HA -0.062 4.260 4.320 0.003 0.000 0.217 276 A C 2.142 179.690 177.584 -0.059 0.000 1.175 276 A CA 1.801 53.842 52.037 0.006 0.000 0.627 276 A CB -0.439 18.546 19.000 -0.025 0.000 0.815 276 A HN 0.411 nan 8.150 nan 0.000 0.443 277 M N -0.400 119.050 119.600 -0.251 0.000 2.175 277 M HA -0.062 4.420 4.480 0.003 0.000 0.264 277 M C 2.458 178.694 176.300 -0.108 0.000 1.063 277 M CA 1.433 56.576 55.300 -0.262 0.000 1.119 277 M CB -1.425 30.890 32.600 -0.474 0.000 1.377 277 M HN 0.488 nan 8.290 nan 0.000 0.415 278 A N 0.068 122.837 122.820 -0.084 0.000 1.930 278 A HA -0.195 4.127 4.320 0.003 0.000 0.217 278 A C 2.318 179.901 177.584 -0.002 0.000 1.175 278 A CA 1.902 53.913 52.037 -0.044 0.000 0.627 278 A CB -0.575 18.400 19.000 -0.042 0.000 0.815 278 A HN 0.499 nan 8.150 nan 0.000 0.443 279 K N -0.877 119.548 120.400 0.041 0.000 2.025 279 K HA -0.073 4.249 4.320 0.003 0.000 0.207 279 K C 2.110 178.791 176.600 0.135 0.000 1.049 279 K CA 1.588 57.920 56.287 0.075 0.000 0.933 279 K CB -0.252 32.323 32.500 0.126 0.000 0.714 279 K HN 0.459 nan 8.250 nan 0.000 0.438 280 M N 1.047 120.796 119.600 0.249 0.000 2.213 280 M HA -0.160 4.322 4.480 0.003 0.000 0.263 280 M C 1.878 178.262 176.300 0.140 0.000 1.062 280 M CA 1.990 57.470 55.300 0.300 0.000 1.105 280 M CB -0.095 32.635 32.600 0.217 0.000 1.385 280 M HN 0.281 nan 8.290 nan 0.000 0.417 281 S N -0.427 115.311 115.700 0.063 0.000 2.474 281 S HA -0.064 4.408 4.470 0.003 0.000 0.235 281 S C 1.191 175.796 174.600 0.008 0.000 0.997 281 S CA 0.952 59.166 58.200 0.024 0.000 0.949 281 S CB -0.901 62.289 63.200 -0.017 0.000 0.766 281 S HN 0.557 nan 8.310 nan 0.000 0.517 282 V N -1.873 118.054 119.914 0.022 0.000 3.176 282 V HA 0.520 4.642 4.120 0.003 0.000 0.332 282 V C 0.072 176.195 176.094 0.048 0.000 1.414 282 V CA -0.848 61.486 62.300 0.057 0.000 1.133 282 V CB -0.660 31.175 31.823 0.021 0.000 1.088 282 V HN 0.219 nan 8.190 nan 0.000 0.473 283 L N 3.365 124.553 121.223 -0.060 0.000 2.513 283 L HA 0.599 4.941 4.340 0.003 0.000 0.272 283 L C 1.478 178.036 176.870 -0.521 0.000 1.187 283 L CA 1.931 56.517 54.840 -0.424 0.000 0.895 283 L CB 0.098 41.951 42.059 -0.342 0.000 1.147 283 L HN 0.661 nan 8.230 nan 0.000 0.483 284 G N 2.329 110.595 108.800 -0.890 0.000 2.175 284 G HA2 -0.266 3.696 3.960 0.003 0.000 0.244 284 G HA3 -0.266 3.696 3.960 0.003 0.000 0.244 284 G C 0.063 174.503 174.900 -0.766 0.000 0.982 284 G CA -0.068 44.638 45.100 -0.657 0.000 0.641 284 G HN 0.403 nan 8.290 nan 0.000 0.527 285 F N 0.028 119.892 119.950 -0.142 0.000 2.620 285 F HA 0.643 5.172 4.527 0.003 0.000 0.320 285 F C -0.311 175.450 175.800 -0.064 0.000 1.069 285 F CA -1.039 56.920 58.000 -0.069 0.000 0.953 285 F CB 1.732 40.694 39.000 -0.063 0.000 1.322 285 F HN -0.052 nan 8.300 nan 0.000 0.479 286 D N 0.682 121.168 120.400 0.143 0.000 2.329 286 D HA 0.232 4.874 4.640 0.003 0.000 0.232 286 D C 0.900 177.242 176.300 0.070 0.000 1.088 286 D CA -0.609 53.432 54.000 0.068 0.000 0.835 286 D CB 1.032 41.859 40.800 0.045 0.000 1.078 286 D HN 0.626 nan 8.370 nan 0.000 0.495 287 R N 3.090 123.608 120.500 0.031 0.000 2.189 287 R HA -0.046 4.296 4.340 0.003 0.000 0.223 287 R C 0.550 176.840 176.300 -0.016 0.000 1.092 287 R CA 0.633 56.731 56.100 -0.004 0.000 0.989 287 R CB -0.229 30.056 30.300 -0.024 0.000 0.876 287 R HN 0.223 nan 8.270 nan 0.000 0.457 288 N N 1.211 119.909 118.700 -0.003 0.000 2.512 288 N HA -0.023 4.718 4.740 0.003 0.000 0.183 288 N C 1.071 176.579 175.510 -0.003 0.000 1.073 288 N CA 1.170 54.216 53.050 -0.008 0.000 0.911 288 N CB 0.336 38.821 38.487 -0.003 0.000 0.964 288 N HN 0.431 nan 8.380 nan 0.000 0.447 289 A N 0.157 122.983 122.820 0.010 0.000 2.275 289 A HA 0.255 4.576 4.320 0.003 0.000 0.212 289 A C 0.812 178.393 177.584 -0.005 0.000 1.201 289 A CA -0.069 51.977 52.037 0.015 0.000 0.843 289 A CB 0.076 19.103 19.000 0.045 0.000 0.873 289 A HN 0.075 nan 8.150 nan 0.000 0.492 290 L N -0.892 120.309 121.223 -0.037 0.000 2.358 290 L HA 0.445 4.787 4.340 0.003 0.000 0.268 290 L C -0.100 176.709 176.870 -0.101 0.000 1.032 290 L CA -0.676 54.110 54.840 -0.089 0.000 0.805 290 L CB 1.792 43.763 42.059 -0.147 0.000 1.253 290 L HN -0.065 nan 8.230 nan 0.000 0.452 291 T N -0.294 114.178 114.554 -0.136 0.000 2.794 291 T HA 0.151 4.503 4.350 0.003 0.000 0.280 291 T C -0.641 173.941 174.700 -0.197 0.000 0.987 291 T CA -0.399 61.628 62.100 -0.122 0.000 0.993 291 T CB 1.204 70.025 68.868 -0.077 0.000 0.939 291 T HN 0.384 nan 8.240 nan 0.000 0.449 292 D N 1.692 122.003 120.400 -0.147 0.000 2.339 292 D HA 0.159 4.801 4.640 0.003 0.000 0.256 292 D C -0.253 175.970 176.300 -0.128 0.000 1.214 292 D CA -0.551 53.352 54.000 -0.160 0.000 0.877 292 D CB 0.402 41.148 40.800 -0.091 0.000 1.111 292 D HN 0.501 nan 8.370 nan 0.000 0.478 293 c N 3.156 121.644 118.600 -0.186 0.000 2.660 293 c HA 0.187 4.759 4.570 0.003 0.000 0.265 293 c C 1.955 176.097 174.090 0.087 0.000 1.573 293 c CA -0.436 55.869 56.329 -0.041 0.000 1.751 293 c CB -1.114 41.364 42.510 -0.053 0.000 3.033 293 c HN 0.586 nan 8.230 nan 0.000 0.511 294 S N 2.003 117.727 115.700 0.040 0.000 2.423 294 S HA -0.163 4.309 4.470 0.003 0.000 0.231 294 S C 1.596 176.240 174.600 0.072 0.000 1.014 294 S CA 1.957 60.202 58.200 0.075 0.000 0.965 294 S CB -0.223 62.992 63.200 0.025 0.000 0.785 294 S HN 0.914 nan 8.310 nan 0.000 0.495 295 D N 1.067 121.511 120.400 0.073 0.000 2.378 295 D HA -0.045 4.597 4.640 0.003 0.000 0.222 295 D C 1.330 177.702 176.300 0.120 0.000 0.980 295 D CA 0.289 54.344 54.000 0.093 0.000 0.907 295 D CB -0.420 40.444 40.800 0.107 0.000 0.899 295 D HN 0.280 nan 8.370 nan 0.000 0.527 296 V N 0.489 120.447 119.914 0.073 0.000 2.871 296 V HA -0.032 4.089 4.120 0.003 0.000 0.256 296 V C 1.035 177.154 176.094 0.041 0.000 1.082 296 V CA 0.391 62.675 62.300 -0.027 0.000 1.105 296 V CB -0.434 31.256 31.823 -0.222 0.000 0.713 296 V HN 0.249 nan 8.190 nan 0.000 0.473 297 I N 3.547 124.129 120.570 0.019 0.000 2.452 297 I HA 0.225 4.397 4.170 0.003 0.000 0.287 297 I C -1.805 174.299 176.117 -0.021 0.000 1.079 297 I CA -2.554 58.709 61.300 -0.060 0.000 1.387 297 I CB 0.292 38.238 38.000 -0.091 0.000 1.404 297 I HN 0.169 nan 8.210 nan 0.000 0.522 298 P HA 0.188 nan 4.420 nan 0.000 0.276 298 P C -0.382 176.900 177.300 -0.031 0.000 1.252 298 P CA -0.442 62.654 63.100 -0.006 0.000 0.802 298 P CB 0.774 32.476 31.700 0.003 0.000 1.035 299 S N -0.115 115.577 115.700 -0.015 0.000 2.576 299 S HA 0.447 4.918 4.470 0.003 0.000 0.276 299 S C 0.483 175.063 174.600 -0.034 0.000 1.339 299 S CA -0.424 57.764 58.200 -0.021 0.000 1.039 299 S CB 0.388 63.585 63.200 -0.005 0.000 0.902 299 S HN 0.676 nan 8.310 nan 0.000 0.516 300 A N 1.929 124.725 122.820 -0.041 0.000 2.286 300 A HA 0.603 4.925 4.320 0.003 0.000 0.286 300 A C 0.211 177.781 177.584 -0.023 0.000 1.097 300 A CA -0.655 51.354 52.037 -0.046 0.000 0.821 300 A CB 0.430 19.396 19.000 -0.057 0.000 1.076 300 A HN 0.756 nan 8.150 nan 0.000 0.490 301 V N 1.652 121.553 119.914 -0.021 0.000 2.715 301 V HA 0.322 4.444 4.120 0.003 0.000 0.299 301 V C 0.658 176.752 176.094 -0.000 0.000 1.054 301 V CA -0.047 62.248 62.300 -0.009 0.000 1.077 301 V CB 0.931 32.748 31.823 -0.010 0.000 0.972 301 V HN 0.917 nan 8.190 nan 0.000 0.484 302 S N 4.658 120.361 115.700 0.005 0.000 2.576 302 S HA 0.167 4.639 4.470 0.003 0.000 0.276 302 S C 0.036 174.644 174.600 0.013 0.000 1.339 302 S CA -0.142 58.065 58.200 0.012 0.000 1.039 302 S CB 0.361 63.568 63.200 0.011 0.000 0.902 302 S HN 0.955 nan 8.310 nan 0.000 0.516 303 N N 1.223 119.935 118.700 0.020 0.000 2.426 303 N HA 0.204 4.946 4.740 0.003 0.000 0.257 303 N C -0.171 175.345 175.510 0.010 0.000 1.002 303 N CA -0.301 52.758 53.050 0.016 0.000 0.942 303 N CB 0.156 38.657 38.487 0.024 0.000 1.112 303 N HN 0.561 nan 8.380 nan 0.000 0.499 304 N N 1.479 120.183 118.700 0.006 0.000 2.280 304 N HA 0.166 4.908 4.740 0.003 0.000 0.192 304 N C -0.302 175.209 175.510 0.001 0.000 1.109 304 N CA -0.353 52.699 53.050 0.003 0.000 0.855 304 N CB 0.534 39.022 38.487 0.002 0.000 0.974 304 N HN 0.518 nan 8.380 nan 0.000 0.482 305 A N 0.927 123.747 122.820 0.001 0.000 2.354 305 A HA 0.689 5.011 4.320 0.003 0.000 0.269 305 A C 0.249 177.831 177.584 -0.002 0.000 1.109 305 A CA -0.505 51.532 52.037 -0.001 0.000 0.800 305 A CB 0.443 19.442 19.000 -0.001 0.000 1.045 305 A HN 0.209 nan 8.150 nan 0.000 0.489 306 A N 3.067 125.886 122.820 -0.001 0.000 2.302 306 A HA 0.685 5.007 4.320 0.003 0.000 0.285 306 A C -2.346 175.240 177.584 0.002 0.000 1.105 306 A CA -1.517 50.519 52.037 -0.002 0.000 0.816 306 A CB -0.483 18.517 19.000 -0.000 0.000 1.067 306 A HN 0.658 nan 8.150 nan 0.000 0.489 307 P HA 0.309 nan 4.420 nan 0.000 0.266 307 P C -0.686 176.631 177.300 0.029 0.000 1.195 307 P CA 0.176 63.285 63.100 0.014 0.000 0.768 307 P CB 0.537 32.240 31.700 0.005 0.000 0.838 308 V N 0.070 120.010 119.914 0.044 0.000 3.147 308 V HA 0.527 4.649 4.120 0.003 0.000 0.306 308 V C -0.646 175.493 176.094 0.075 0.000 1.209 308 V CA -1.037 61.293 62.300 0.050 0.000 1.023 308 V CB 2.051 33.891 31.823 0.028 0.000 1.059 308 V HN 0.259 nan 8.190 nan 0.000 0.435 309 I N 4.617 125.235 120.570 0.079 0.000 2.312 309 I HA 0.429 4.601 4.170 0.003 0.000 0.291 309 I C -2.089 174.067 176.117 0.065 0.000 1.031 309 I CA -1.707 59.650 61.300 0.094 0.000 1.293 309 I CB 2.017 40.067 38.000 0.085 0.000 1.403 309 I HN 0.571 nan 8.210 nan 0.000 0.484 310 P HA 0.135 nan 4.420 nan 0.000 0.276 310 P C 0.465 177.739 177.300 -0.043 0.000 1.244 310 P CA 0.019 63.105 63.100 -0.024 0.000 0.801 310 P CB 1.021 32.655 31.700 -0.111 0.000 1.006 311 G N 0.565 109.304 108.800 -0.103 0.000 2.305 311 G HA2 -0.102 3.860 3.960 0.003 0.000 0.287 311 G HA3 -0.102 3.860 3.960 0.003 0.000 0.287 311 G C 0.895 175.779 174.900 -0.028 0.000 1.036 311 G CA 0.759 45.803 45.100 -0.094 0.000 0.887 311 G HN 1.064 nan 8.290 nan 0.000 0.505 312 G N -2.040 106.754 108.800 -0.011 0.000 2.205 312 G HA2 -0.249 3.713 3.960 0.003 0.000 0.261 312 G HA3 -0.249 3.713 3.960 0.003 0.000 0.261 312 G C 0.621 175.529 174.900 0.015 0.000 0.980 312 G CA 0.618 45.719 45.100 0.001 0.000 0.632 312 G HN 1.314 nan 8.290 nan 0.000 0.533 313 L N 1.181 122.423 121.223 0.032 0.000 2.472 313 L HA 0.610 4.951 4.340 0.003 0.000 0.260 313 L C 1.379 178.261 176.870 0.020 0.000 1.209 313 L CA 0.392 55.253 54.840 0.035 0.000 0.817 313 L CB 0.896 42.998 42.059 0.071 0.000 1.106 313 L HN 0.481 nan 8.230 nan 0.000 0.479 314 T N -2.721 111.834 114.554 0.001 0.000 2.724 314 T HA 0.202 4.554 4.350 0.003 0.000 0.274 314 T C 0.625 175.300 174.700 -0.042 0.000 0.984 314 T CA -0.530 61.566 62.100 -0.007 0.000 1.024 314 T CB 1.259 70.122 68.868 -0.009 0.000 1.320 314 T HN 0.217 nan 8.240 nan 0.000 0.555 315 V N 0.829 120.714 119.914 -0.049 0.000 2.720 315 V HA -0.080 4.042 4.120 0.003 0.000 0.256 315 V C 1.590 177.592 176.094 -0.154 0.000 1.082 315 V CA 2.111 64.334 62.300 -0.128 0.000 1.101 315 V CB -1.021 30.773 31.823 -0.048 0.000 0.693 315 V HN 0.825 nan 8.190 nan 0.000 0.479 316 D N -0.219 120.128 120.400 -0.088 0.000 2.348 316 D HA -0.084 4.557 4.640 0.003 0.000 0.216 316 D C 1.347 177.593 176.300 -0.090 0.000 0.970 316 D CA 0.946 54.897 54.000 -0.081 0.000 0.889 316 D CB -0.037 40.734 40.800 -0.048 0.000 0.912 316 D HN 0.573 nan 8.370 nan 0.000 0.524 317 D N 0.478 120.821 120.400 -0.095 0.000 2.360 317 D HA 0.016 4.658 4.640 0.003 0.000 0.210 317 D C 1.100 177.323 176.300 -0.129 0.000 1.047 317 D CA -0.071 53.877 54.000 -0.087 0.000 0.854 317 D CB 1.276 42.047 40.800 -0.050 0.000 0.936 317 D HN 0.261 nan 8.370 nan 0.000 0.514 318 I N 0.323 120.769 120.570 -0.207 0.000 2.428 318 I HA 0.215 4.386 4.170 0.003 0.000 0.296 318 I C -0.313 175.658 176.117 -0.243 0.000 0.985 318 I CA -0.325 60.815 61.300 -0.266 0.000 1.260 318 I CB 1.363 39.066 38.000 -0.493 0.000 1.389 318 I HN -0.253 nan 8.210 nan 0.000 0.484 319 E N 6.463 126.554 120.200 -0.183 0.000 1.892 319 E HA 0.215 4.567 4.350 0.003 0.000 0.271 319 E C -0.407 176.123 176.600 -0.117 0.000 1.146 319 E CA -0.461 55.857 56.400 -0.136 0.000 1.096 319 E CB 0.653 30.282 29.700 -0.118 0.000 1.155 319 E HN 0.486 nan 8.360 nan 0.000 0.458 320 V N 2.219 122.061 119.914 -0.120 0.000 2.509 320 V HA -0.100 4.022 4.120 0.003 0.000 0.297 320 V C 1.004 177.094 176.094 -0.006 0.000 1.014 320 V CA 0.708 62.989 62.300 -0.033 0.000 1.127 320 V CB 0.942 32.765 31.823 -0.000 0.000 0.925 320 V HN 0.567 nan 8.190 nan 0.000 0.480 321 S N 1.889 117.604 115.700 0.024 0.000 2.666 321 S HA 0.090 4.562 4.470 0.003 0.000 0.239 321 S C 0.352 174.967 174.600 0.026 0.000 1.031 321 S CA -0.175 58.026 58.200 0.002 0.000 1.015 321 S CB 0.607 63.785 63.200 -0.037 0.000 0.981 321 S HN 0.837 nan 8.310 nan 0.000 0.547 322 c N 5.793 124.430 118.600 0.061 0.000 2.223 322 c HA 0.458 5.029 4.570 0.003 0.000 0.324 322 c C -1.062 173.054 174.090 0.044 0.000 1.196 322 c CA -2.135 54.226 56.329 0.054 0.000 1.628 322 c CB 0.369 42.921 42.510 0.070 0.000 2.229 322 c HN 0.307 nan 8.230 nan 0.000 0.486 323 P HA -0.093 nan 4.420 nan 0.000 0.225 323 P C 1.072 178.385 177.300 0.022 0.000 1.148 323 P CA 1.501 64.614 63.100 0.021 0.000 0.779 323 P CB 0.179 31.887 31.700 0.013 0.000 0.780 324 S N -1.534 114.180 115.700 0.023 0.000 2.468 324 S HA 0.044 4.516 4.470 0.003 0.000 0.226 324 S C 1.003 175.614 174.600 0.018 0.000 1.051 324 S CA -0.203 58.008 58.200 0.018 0.000 0.943 324 S CB -0.310 62.899 63.200 0.014 0.000 0.810 324 S HN 0.127 nan 8.310 nan 0.000 0.509 325 E N 3.806 124.019 120.200 0.023 0.000 2.174 325 E HA 0.318 4.670 4.350 0.003 0.000 0.282 325 E C -2.699 173.922 176.600 0.036 0.000 0.992 325 E CA -2.729 53.681 56.400 0.016 0.000 0.803 325 E CB 1.267 30.968 29.700 0.001 0.000 1.090 325 E HN 0.169 nan 8.360 nan 0.000 0.396 326 P HA -0.005 nan 4.420 nan 0.000 0.271 326 P C -0.384 176.967 177.300 0.084 0.000 1.218 326 P CA -0.177 62.964 63.100 0.069 0.000 0.780 326 P CB 0.369 32.098 31.700 0.048 0.000 0.901 327 F N 4.885 124.837 119.950 0.003 0.000 2.578 327 F HA 0.122 4.651 4.527 0.004 0.000 0.376 327 F C -1.295 174.508 175.800 0.003 0.000 1.085 327 F CA -1.416 56.588 58.000 0.006 0.000 1.260 327 F CB -0.184 38.821 39.000 0.008 0.000 1.095 327 F HN 0.264 nan 8.300 nan 0.000 0.573 328 P HA -0.047 nan 4.420 nan 0.000 0.268 328 P C -1.057 176.197 177.300 -0.076 0.000 1.208 328 P CA -0.167 62.781 63.100 -0.254 0.000 0.777 328 P CB 0.616 32.110 31.700 -0.343 0.000 0.875 329 E N 1.852 122.043 120.200 -0.015 0.000 2.129 329 E HA 0.314 4.666 4.350 0.003 0.000 0.283 329 E C -0.723 175.896 176.600 0.032 0.000 1.080 329 E CA -0.061 56.366 56.400 0.044 0.000 0.867 329 E CB -0.600 29.117 29.700 0.028 0.000 1.056 329 E HN 0.286 nan 8.360 nan 0.000 0.404 330 I N 2.979 123.599 120.570 0.083 0.000 2.603 330 I HA 0.495 4.667 4.170 0.003 0.000 0.300 330 I C 0.185 176.344 176.117 0.071 0.000 1.017 330 I CA -1.325 60.019 61.300 0.072 0.000 1.098 330 I CB 1.922 39.998 38.000 0.127 0.000 1.279 330 I HN 0.583 nan 8.210 nan 0.000 0.437 331 A N 3.880 126.728 122.820 0.047 0.000 2.425 331 A HA 0.461 4.783 4.320 0.003 0.000 0.242 331 A C 0.091 177.700 177.584 0.042 0.000 1.077 331 A CA 0.286 52.345 52.037 0.037 0.000 0.781 331 A CB 0.207 19.221 19.000 0.023 0.000 1.020 331 A HN 0.703 nan 8.150 nan 0.000 0.494 332 T N 0.128 114.701 114.554 0.032 0.000 2.950 332 T HA 0.673 5.025 4.350 0.003 0.000 0.288 332 T C -0.215 174.493 174.700 0.014 0.000 1.035 332 T CA 0.408 62.525 62.100 0.028 0.000 1.028 332 T CB 1.490 70.374 68.868 0.026 0.000 1.109 332 T HN 1.266 nan 8.240 nan 0.000 0.514 333 A N 1.435 124.259 122.820 0.006 0.000 2.343 333 A HA 0.634 4.956 4.320 0.003 0.000 0.308 333 A C -0.075 177.503 177.584 -0.010 0.000 1.092 333 A CA -0.701 51.332 52.037 -0.006 0.000 0.751 333 A CB 0.924 19.914 19.000 -0.017 0.000 1.203 333 A HN 0.684 nan 8.150 nan 0.000 0.452 334 S N 1.373 117.067 115.700 -0.010 0.000 2.466 334 S HA 0.535 5.007 4.470 0.003 0.000 0.286 334 S C 0.526 175.115 174.600 -0.018 0.000 1.221 334 S CA 0.418 58.612 58.200 -0.010 0.000 1.091 334 S CB 0.253 63.449 63.200 -0.008 0.000 0.956 334 S HN 1.503 nan 8.310 nan 0.000 0.501 335 G N 3.308 112.094 108.800 -0.022 0.000 2.523 335 G HA2 0.577 4.539 3.960 0.003 0.000 0.291 335 G HA3 0.577 4.539 3.960 0.003 0.000 0.291 335 G C -3.377 171.504 174.900 -0.032 0.000 1.450 335 G CA -1.013 44.068 45.100 -0.031 0.000 0.790 335 G HN 0.423 nan 8.290 nan 0.000 0.496 336 P HA 0.393 nan 4.420 nan 0.000 0.274 336 P C -0.260 177.008 177.300 -0.054 0.000 1.246 336 P CA -0.588 62.494 63.100 -0.030 0.000 0.795 336 P CB 1.172 32.857 31.700 -0.025 0.000 1.006 337 L N 3.540 124.740 121.223 -0.037 0.000 2.540 337 L HA 0.137 4.478 4.340 0.003 0.000 0.276 337 L C -1.606 175.188 176.870 -0.127 0.000 1.212 337 L CA -0.869 53.935 54.840 -0.059 0.000 0.893 337 L CB -0.893 41.189 42.059 0.037 0.000 1.138 337 L HN 0.374 nan 8.230 nan 0.000 0.491 338 P HA 0.114 nan 4.420 nan 0.000 0.273 338 P C -1.249 175.974 177.300 -0.128 0.000 1.250 338 P CA -0.553 62.381 63.100 -0.277 0.000 0.793 338 P CB 1.019 32.431 31.700 -0.480 0.000 1.011 339 S N 0.565 116.234 115.700 -0.051 0.000 2.707 339 S HA 0.442 4.914 4.470 0.003 0.000 0.303 339 S C -0.536 174.082 174.600 0.030 0.000 1.132 339 S CA -0.796 57.423 58.200 0.033 0.000 1.046 339 S CB -0.169 63.048 63.200 0.030 0.000 1.004 339 S HN 0.248 nan 8.310 nan 0.000 0.483 340 L N 4.117 125.388 121.223 0.080 0.000 2.349 340 L HA 0.574 4.916 4.340 0.003 0.000 0.275 340 L C 0.931 177.835 176.870 0.058 0.000 1.115 340 L CA -0.709 54.173 54.840 0.069 0.000 0.820 340 L CB 0.956 43.088 42.059 0.121 0.000 1.135 340 L HN 0.745 nan 8.230 nan 0.000 0.445 341 A N 4.994 127.836 122.820 0.037 0.000 2.366 341 A HA 0.535 4.857 4.320 0.003 0.000 0.249 341 A C -2.218 175.387 177.584 0.035 0.000 1.084 341 A CA -1.174 50.884 52.037 0.034 0.000 0.794 341 A CB -0.361 18.652 19.000 0.022 0.000 1.034 341 A HN 0.496 nan 8.150 nan 0.000 0.491 342 P HA 0.248 nan 4.420 nan 0.000 0.267 342 P C -0.195 177.103 177.300 -0.003 0.000 1.200 342 P CA 0.376 63.488 63.100 0.020 0.000 0.772 342 P CB 0.421 32.151 31.700 0.049 0.000 0.855 343 A N 4.775 127.571 122.820 -0.039 0.000 2.445 343 A HA 0.369 4.691 4.320 0.003 0.000 0.242 343 A C -1.689 175.868 177.584 -0.044 0.000 1.075 343 A CA -0.816 51.193 52.037 -0.047 0.000 0.777 343 A CB -1.075 17.876 19.000 -0.081 0.000 1.013 343 A HN 0.448 nan 8.150 nan 0.000 0.493 344 P HA 0.000 nan 4.420 nan 0.000 0.216 344 P CA 0.000 63.090 63.100 -0.017 0.000 0.800 344 P CB 0.000 31.692 31.700 -0.013 0.000 0.726