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 1arp_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 0.000 174.611 174.600 0.019 0.000 1.055 9 S CA 0.000 58.209 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 2.750 122.682 119.914 0.029 0.000 2.370 10 V HA 0.412 4.534 4.120 0.003 0.000 0.257 10 V C 0.207 176.321 176.094 0.032 0.000 1.064 10 V CA -0.222 62.101 62.300 0.037 0.000 0.975 10 V CB -0.551 31.308 31.823 0.060 0.000 1.067 10 V HN 0.867 nan 8.190 nan 0.000 0.485 11 T N 1.850 116.412 114.554 0.012 0.000 2.771 11 T HA 0.477 4.829 4.350 0.003 0.000 0.281 11 T C -0.100 174.590 174.700 -0.015 0.000 0.982 11 T CA -0.562 61.529 62.100 -0.015 0.000 0.978 11 T CB 0.975 69.831 68.868 -0.020 0.000 0.930 11 T HN 0.547 nan 8.240 nan 0.000 0.447 12 c N 4.955 123.525 118.600 -0.051 0.000 2.539 12 c HA 0.323 4.895 4.570 0.003 0.000 0.392 12 c C -0.373 173.676 174.090 -0.068 0.000 1.269 12 c CA -1.047 55.254 56.329 -0.046 0.000 2.250 12 c CB 0.780 43.221 42.510 -0.116 0.000 2.584 12 c HN 0.728 nan 8.230 nan 0.000 0.589 13 P HA -0.159 nan 4.420 nan 0.000 0.222 13 P C 1.073 178.343 177.300 -0.050 0.000 1.155 13 P CA 1.938 65.021 63.100 -0.029 0.000 0.890 13 P CB 0.052 31.748 31.700 -0.008 0.000 0.790 14 G N -2.519 106.230 108.800 -0.085 0.000 3.440 14 G HA2 0.353 4.315 3.960 0.003 0.000 0.263 14 G HA3 0.353 4.315 3.960 0.003 0.000 0.263 14 G C 1.004 175.824 174.900 -0.132 0.000 1.236 14 G CA 0.252 45.296 45.100 -0.094 0.000 0.927 14 G HN 0.436 nan 8.290 nan 0.000 0.530 15 G N -0.636 108.089 108.800 -0.125 0.000 2.189 15 G HA2 -0.298 3.664 3.960 0.003 0.000 0.267 15 G HA3 -0.298 3.664 3.960 0.003 0.000 0.267 15 G C 0.452 175.257 174.900 -0.159 0.000 0.975 15 G CA 0.624 45.655 45.100 -0.115 0.000 0.644 15 G HN 0.637 nan 8.290 nan 0.000 0.537 16 Q N 0.379 120.000 119.800 -0.299 0.000 2.312 16 Q HA 0.693 5.035 4.340 0.003 0.000 0.236 16 Q C 0.293 176.166 176.000 -0.211 0.000 0.965 16 Q CA 0.038 55.637 55.803 -0.340 0.000 0.894 16 Q CB 1.184 29.430 28.738 -0.821 0.000 1.225 16 Q HN 0.171 nan 8.270 nan 0.000 0.478 17 S N 0.177 115.836 115.700 -0.069 0.000 2.451 17 S HA 0.677 5.149 4.470 0.003 0.000 0.301 17 S C -0.645 174.027 174.600 0.120 0.000 1.116 17 S CA -0.501 57.709 58.200 0.017 0.000 1.093 17 S CB 1.197 64.412 63.200 0.025 0.000 1.017 17 S HN 0.544 nan 8.310 nan 0.000 0.482 18 T N 1.086 115.727 114.554 0.146 0.000 2.864 18 T HA 0.344 4.695 4.350 0.003 0.000 0.299 18 T C 1.049 175.826 174.700 0.129 0.000 1.166 18 T CA -0.563 61.659 62.100 0.203 0.000 1.007 18 T CB 1.202 70.281 68.868 0.352 0.000 1.219 18 T HN 0.378 nan 8.240 nan 0.000 0.506 19 S N 1.962 117.730 115.700 0.113 0.000 2.399 19 S HA 0.024 4.496 4.470 0.003 0.000 0.231 19 S C 0.809 175.449 174.600 0.067 0.000 1.022 19 S CA 0.818 59.062 58.200 0.073 0.000 0.983 19 S CB -0.238 62.996 63.200 0.057 0.000 0.803 19 S HN 0.664 nan 8.310 nan 0.000 0.480 20 N N -0.756 117.996 118.700 0.086 0.000 2.504 20 N HA 0.095 4.837 4.740 0.003 0.000 0.268 20 N C 0.394 175.959 175.510 0.092 0.000 1.184 20 N CA 0.342 53.434 53.050 0.071 0.000 0.875 20 N CB 1.476 39.995 38.487 0.053 0.000 1.630 20 N HN 0.017 nan 8.380 nan 0.000 0.486 21 S N 1.898 117.642 115.700 0.074 0.000 2.419 21 S HA -0.188 4.284 4.470 0.003 0.000 0.235 21 S C 1.221 175.872 174.600 0.086 0.000 1.019 21 S CA 1.115 59.360 58.200 0.076 0.000 0.982 21 S CB -0.201 63.028 63.200 0.048 0.000 0.789 21 S HN 0.699 nan 8.310 nan 0.000 0.490 22 Q N -0.172 119.680 119.800 0.086 0.000 2.436 22 Q HA 0.060 4.402 4.340 0.003 0.000 0.209 22 Q C 1.729 177.846 176.000 0.195 0.000 0.965 22 Q CA 1.062 56.928 55.803 0.105 0.000 0.910 22 Q CB -0.466 28.330 28.738 0.096 0.000 0.980 22 Q HN 0.718 nan 8.270 nan 0.000 0.491 23 c N -1.226 117.501 118.600 0.212 0.000 2.514 23 c HA 0.016 4.588 4.570 0.003 0.000 0.271 23 c C 2.506 176.753 174.090 0.261 0.000 1.399 23 c CA -0.559 55.948 56.329 0.297 0.000 1.765 23 c CB -0.835 41.789 42.510 0.190 0.000 1.893 23 c HN 0.633 nan 8.230 nan 0.000 0.531 24 c N 0.098 118.851 118.600 0.256 0.000 2.429 24 c HA -0.114 4.458 4.570 0.003 0.000 0.277 24 c C 2.800 177.010 174.090 0.199 0.000 1.262 24 c CA 1.374 57.908 56.329 0.342 0.000 1.733 24 c CB -1.400 41.233 42.510 0.206 0.000 2.010 24 c HN 0.541 nan 8.230 nan 0.000 0.483 25 V N -0.558 119.331 119.914 -0.041 0.000 2.594 25 V HA -0.214 3.907 4.120 0.003 0.000 0.253 25 V C 1.805 177.673 176.094 -0.377 0.000 1.069 25 V CA 1.783 63.948 62.300 -0.226 0.000 1.082 25 V CB -0.446 31.132 31.823 -0.410 0.000 0.680 25 V HN 0.801 nan 8.190 nan 0.000 0.469 26 W N -1.180 119.970 121.300 -0.251 0.000 2.525 26 W HA -0.012 4.650 4.660 0.003 0.000 0.259 26 W C 1.965 178.246 176.519 -0.396 0.000 1.253 26 W CA 0.374 57.387 57.345 -0.553 0.000 1.262 26 W CB -0.396 28.690 29.460 -0.623 0.000 1.122 26 W HN 0.279 nan 8.180 nan 0.000 0.607 27 F N 0.222 120.221 119.950 0.082 0.000 2.367 27 F HA -0.138 4.391 4.527 0.003 0.000 0.298 27 F C 1.954 177.776 175.800 0.037 0.000 1.094 27 F CA 1.079 59.137 58.000 0.096 0.000 1.409 27 F CB -0.578 38.469 39.000 0.078 0.000 1.064 27 F HN -0.169 nan 8.300 nan 0.000 0.528 28 D N -0.297 120.164 120.400 0.101 0.000 2.120 28 D HA -0.128 4.514 4.640 0.003 0.000 0.202 28 D C 2.534 178.760 176.300 -0.124 0.000 0.972 28 D CA 1.251 55.276 54.000 0.042 0.000 0.837 28 D CB -0.891 39.956 40.800 0.079 0.000 0.989 28 D HN 0.206 nan 8.370 nan 0.000 0.469 29 V N 1.268 120.908 119.914 -0.456 0.000 2.594 29 V HA -0.169 3.953 4.120 0.003 0.000 0.253 29 V C 2.232 178.335 176.094 0.016 0.000 1.069 29 V CA 1.062 63.014 62.300 -0.580 0.000 1.082 29 V CB -0.364 30.998 31.823 -0.769 0.000 0.680 29 V HN 0.055 nan 8.190 nan 0.000 0.469 30 L N 0.958 122.309 121.223 0.213 0.000 1.989 30 L HA -0.161 4.181 4.340 0.003 0.000 0.211 30 L C 2.257 179.248 176.870 0.201 0.000 1.071 30 L CA 2.765 57.809 54.840 0.340 0.000 0.749 30 L CB -1.013 41.241 42.059 0.325 0.000 0.890 30 L HN 0.366 nan 8.230 nan 0.000 0.431 31 D N -0.517 119.979 120.400 0.159 0.000 2.117 31 D HA -0.214 4.428 4.640 0.003 0.000 0.197 31 D C 1.850 178.229 176.300 0.133 0.000 0.987 31 D CA 1.436 55.519 54.000 0.138 0.000 0.829 31 D CB -0.405 40.470 40.800 0.125 0.000 0.961 31 D HN 0.493 nan 8.370 nan 0.000 0.460 32 D N 0.654 121.132 120.400 0.129 0.000 2.097 32 D HA -0.116 4.526 4.640 0.003 0.000 0.195 32 D C 2.322 178.704 176.300 0.137 0.000 0.989 32 D CA 0.601 54.688 54.000 0.144 0.000 0.827 32 D CB -0.176 40.752 40.800 0.213 0.000 0.966 32 D HN 0.184 nan 8.370 nan 0.000 0.456 33 L N 0.164 121.473 121.223 0.143 0.000 2.056 33 L HA -0.151 4.191 4.340 0.003 0.000 0.207 33 L C 2.775 179.794 176.870 0.248 0.000 1.078 33 L CA 0.849 55.784 54.840 0.158 0.000 0.749 33 L CB -0.408 41.766 42.059 0.191 0.000 0.901 33 L HN 0.044 nan 8.230 nan 0.000 0.433 34 Q N -0.509 119.452 119.800 0.268 0.000 2.119 34 Q HA -0.137 4.205 4.340 0.003 0.000 0.201 34 Q C 2.225 178.337 176.000 0.187 0.000 0.972 34 Q CA 1.971 57.935 55.803 0.267 0.000 0.847 34 Q CB -0.473 28.368 28.738 0.172 0.000 0.903 34 Q HN 0.499 nan 8.270 nan 0.000 0.433 35 T N 0.882 115.521 114.554 0.141 0.000 2.851 35 T HA -0.042 4.310 4.350 0.003 0.000 0.262 35 T C 1.432 176.187 174.700 0.091 0.000 1.043 35 T CA 1.499 63.661 62.100 0.103 0.000 1.140 35 T CB -0.082 68.839 68.868 0.089 0.000 0.872 35 T HN 0.360 nan 8.240 nan 0.000 0.446 36 N N 0.021 118.780 118.700 0.100 0.000 2.418 36 N HA 0.199 4.941 4.740 0.003 0.000 0.199 36 N C 1.463 177.012 175.510 0.065 0.000 1.044 36 N CA 0.178 53.277 53.050 0.081 0.000 0.943 36 N CB -0.245 38.296 38.487 0.090 0.000 1.154 36 N HN 0.097 nan 8.380 nan 0.000 0.467 37 F N 0.760 120.632 119.950 -0.130 0.000 2.134 37 F HA -0.105 4.424 4.527 0.003 0.000 0.299 37 F C 0.882 176.463 175.800 -0.364 0.000 1.097 37 F CA 1.363 59.188 58.000 -0.292 0.000 1.264 37 F CB -0.046 38.680 39.000 -0.457 0.000 1.001 37 F HN 0.123 nan 8.300 nan 0.000 0.479 38 Y N 0.849 121.185 120.300 0.059 0.000 2.493 38 Y HA 0.209 4.760 4.550 0.003 0.000 0.275 38 Y C 0.622 176.498 175.900 -0.040 0.000 1.183 38 Y CA -0.416 57.657 58.100 -0.045 0.000 1.258 38 Y CB -1.123 37.352 38.460 0.025 0.000 1.108 38 Y HN 0.169 nan 8.280 nan 0.000 0.521 39 Q N 0.019 119.858 119.800 0.064 0.000 2.453 39 Q HA -0.238 4.104 4.340 0.003 0.000 0.294 39 Q C 0.934 176.970 176.000 0.061 0.000 1.295 39 Q CA 0.826 56.655 55.803 0.043 0.000 0.853 39 Q CB -1.922 26.820 28.738 0.007 0.000 1.193 39 Q HN 0.747 nan 8.270 nan 0.000 0.461 40 G N -0.762 108.089 108.800 0.084 0.000 2.270 40 G HA2 -0.179 3.783 3.960 0.003 0.000 0.224 40 G HA3 -0.179 3.783 3.960 0.003 0.000 0.224 40 G C 0.145 175.084 174.900 0.065 0.000 1.079 40 G CA -0.086 45.054 45.100 0.066 0.000 0.807 40 G HN 0.839 nan 8.290 nan 0.000 0.492 41 S N -1.312 114.449 115.700 0.102 0.000 3.682 41 S HA -0.182 4.290 4.470 0.003 0.000 0.354 41 S C 0.921 175.519 174.600 -0.003 0.000 1.034 41 S CA 1.627 59.859 58.200 0.053 0.000 1.084 41 S CB -0.608 62.603 63.200 0.018 0.000 0.903 41 S HN 0.910 nan 8.310 nan 0.000 0.470 42 K N 0.343 120.761 120.400 0.029 0.000 2.090 42 K HA 0.512 4.834 4.320 0.003 0.000 0.249 42 K C 0.442 177.005 176.600 -0.061 0.000 0.995 42 K CA -0.985 55.297 56.287 -0.009 0.000 0.914 42 K CB 1.021 33.529 32.500 0.015 0.000 1.057 42 K HN 0.329 nan 8.250 nan 0.000 0.462 43 c N 2.693 121.255 118.600 -0.064 0.000 2.364 43 c HA 0.341 4.913 4.570 0.003 0.000 0.405 43 c C -0.107 173.955 174.090 -0.046 0.000 1.122 43 c CA -0.119 56.159 56.329 -0.084 0.000 1.601 43 c CB -1.701 40.760 42.510 -0.082 0.000 1.601 43 c HN 0.665 nan 8.230 nan 0.000 0.509 44 E N 0.342 120.527 120.200 -0.026 0.000 2.549 44 E HA 0.231 4.583 4.350 0.003 0.000 0.200 44 E C 0.923 177.503 176.600 -0.034 0.000 0.732 44 E CA -0.395 55.989 56.400 -0.027 0.000 0.987 44 E CB 0.507 30.195 29.700 -0.020 0.000 1.810 44 E HN 0.215 nan 8.360 nan 0.000 0.377 45 S N 0.414 116.085 115.700 -0.049 0.000 2.392 45 S HA -0.098 4.374 4.470 0.003 0.000 0.232 45 S C -1.024 173.535 174.600 -0.069 0.000 1.041 45 S CA 1.922 60.083 58.200 -0.064 0.000 1.026 45 S CB -1.005 62.157 63.200 -0.064 0.000 0.845 45 S HN 0.179 nan 8.310 nan 0.000 0.465 46 P HA -0.034 nan 4.420 nan 0.000 0.216 46 P C 1.573 178.917 177.300 0.073 0.000 1.150 46 P CA 0.823 63.780 63.100 -0.238 0.000 0.837 46 P CB -0.074 31.183 31.700 -0.738 0.000 0.786 47 V N -0.083 119.936 119.914 0.175 0.000 2.307 47 V HA -0.233 3.889 4.120 0.003 0.000 0.245 47 V C 2.446 178.587 176.094 0.079 0.000 1.045 47 V CA 1.769 64.171 62.300 0.170 0.000 1.024 47 V CB -0.955 30.856 31.823 -0.020 0.000 0.651 47 V HN 0.070 nan 8.190 nan 0.000 0.449 48 R N 0.108 120.618 120.500 0.017 0.000 2.083 48 R HA -0.151 4.191 4.340 0.003 0.000 0.237 48 R C 2.437 178.738 176.300 0.002 0.000 1.137 48 R CA 1.247 57.340 56.100 -0.013 0.000 0.951 48 R CB -0.384 29.883 30.300 -0.054 0.000 0.851 48 R HN 0.402 nan 8.270 nan 0.000 0.434 49 K N 0.685 121.094 120.400 0.016 0.000 2.057 49 K HA -0.094 4.228 4.320 0.003 0.000 0.207 49 K C 2.075 178.719 176.600 0.073 0.000 1.049 49 K CA 0.809 57.115 56.287 0.032 0.000 0.931 49 K CB -0.371 32.155 32.500 0.044 0.000 0.714 49 K HN 0.172 nan 8.250 nan 0.000 0.440 50 I N 1.495 122.153 120.570 0.147 0.000 2.226 50 I HA -0.225 3.947 4.170 0.003 0.000 0.245 50 I C 2.222 178.395 176.117 0.093 0.000 1.100 50 I CA 1.018 62.416 61.300 0.164 0.000 1.374 50 I CB -0.555 37.620 38.000 0.293 0.000 1.057 50 I HN 0.112 nan 8.210 nan 0.000 0.413 51 L N -0.200 121.066 121.223 0.072 0.000 2.042 51 L HA -0.251 4.091 4.340 0.003 0.000 0.210 51 L C 2.728 179.624 176.870 0.044 0.000 1.076 51 L CA 1.335 56.209 54.840 0.056 0.000 0.749 51 L CB -0.545 41.538 42.059 0.041 0.000 0.893 51 L HN 0.213 nan 8.230 nan 0.000 0.432 52 R N -0.054 120.443 120.500 -0.006 0.000 2.066 52 R HA -0.107 4.235 4.340 0.003 0.000 0.232 52 R C 2.293 178.462 176.300 -0.217 0.000 1.131 52 R CA 1.277 57.298 56.100 -0.131 0.000 0.955 52 R CB -0.288 29.907 30.300 -0.175 0.000 0.851 52 R HN 0.293 nan 8.270 nan 0.000 0.432 53 I N 0.072 120.596 120.570 -0.076 0.000 2.264 53 I HA -0.268 3.904 4.170 0.003 0.000 0.248 53 I C 2.377 178.529 176.117 0.058 0.000 1.111 53 I CA 0.988 62.283 61.300 -0.009 0.000 1.382 53 I CB -0.173 37.849 38.000 0.037 0.000 1.060 53 I HN 0.064 nan 8.210 nan 0.000 0.418 54 V N 0.326 120.291 119.914 0.084 0.000 2.427 54 V HA -0.276 3.846 4.120 0.003 0.000 0.248 54 V C 2.181 178.392 176.094 0.196 0.000 1.051 54 V CA 1.642 64.015 62.300 0.122 0.000 1.048 54 V CB -0.304 31.576 31.823 0.095 0.000 0.666 54 V HN 0.404 nan 8.190 nan 0.000 0.456 55 F N 1.283 121.254 119.950 0.036 0.000 2.084 55 F HA -0.114 4.415 4.527 0.003 0.000 0.296 55 F C 2.323 178.262 175.800 0.230 0.000 1.111 55 F CA 2.136 60.194 58.000 0.096 0.000 1.224 55 F CB -0.987 38.056 39.000 0.070 0.000 0.991 55 F HN 0.387 nan 8.300 nan 0.000 0.471 56 H N -1.590 117.451 119.070 -0.049 0.000 2.491 56 H HA -0.125 4.432 4.556 0.003 0.000 0.290 56 H C 1.566 176.893 175.328 -0.002 0.000 1.050 56 H CA 0.827 56.796 56.048 -0.131 0.000 1.309 56 H CB 0.050 29.804 29.762 -0.013 0.000 1.392 56 H HN 0.328 nan 8.280 nan 0.000 0.554 57 D N 0.608 121.114 120.400 0.177 0.000 2.110 57 D HA -0.048 4.594 4.640 0.003 0.000 0.202 57 D C 2.347 178.750 176.300 0.172 0.000 0.975 57 D CA 1.120 55.221 54.000 0.169 0.000 0.839 57 D CB -0.123 40.769 40.800 0.155 0.000 0.996 57 D HN 0.252 nan 8.370 nan 0.000 0.464 58 A N 0.085 123.011 122.820 0.176 0.000 1.930 58 A HA -0.063 4.259 4.320 0.003 0.000 0.217 58 A C 2.189 179.895 177.584 0.204 0.000 1.175 58 A CA 0.913 53.064 52.037 0.191 0.000 0.627 58 A CB -0.702 18.428 19.000 0.217 0.000 0.815 58 A HN 0.352 nan 8.150 nan 0.000 0.443 59 I N 0.332 120.995 120.570 0.155 0.000 3.001 59 I HA -0.005 4.167 4.170 0.003 0.000 0.268 59 I C 1.631 177.825 176.117 0.129 0.000 1.267 59 I CA 0.285 61.669 61.300 0.140 0.000 1.472 59 I CB -0.502 37.425 38.000 -0.121 0.000 1.089 59 I HN 0.193 nan 8.210 nan 0.000 0.468 60 G N 0.815 109.690 108.800 0.126 0.000 2.924 60 G HA2 0.180 4.142 3.960 0.003 0.000 0.273 60 G HA3 0.180 4.142 3.960 0.003 0.000 0.273 60 G C -0.722 174.278 174.900 0.167 0.000 0.734 60 G CA -0.000 45.167 45.100 0.112 0.000 2.065 60 G HN 0.177 nan 8.290 nan 0.000 0.580 61 F N 1.420 121.343 119.950 -0.044 0.000 2.651 61 F HA 0.561 5.090 4.527 0.003 0.000 0.329 61 F C -0.826 174.926 175.800 -0.081 0.000 1.186 61 F CA -1.147 56.805 58.000 -0.080 0.000 1.046 61 F CB 2.035 41.025 39.000 -0.018 0.000 1.296 61 F HN 0.100 nan 8.300 nan 0.000 0.497 62 S N 7.775 123.081 115.700 -0.656 0.000 2.721 62 S HA 0.437 4.909 4.470 0.003 0.000 0.264 62 S C -2.347 171.921 174.600 -0.553 0.000 1.161 62 S CA -1.243 56.673 58.200 -0.473 0.000 1.113 62 S CB 1.488 64.530 63.200 -0.264 0.000 1.079 62 S HN 0.445 nan 8.310 nan 0.000 0.479 63 P HA -0.112 nan 4.420 nan 0.000 0.216 63 P C 1.514 178.687 177.300 -0.213 0.000 1.150 63 P CA 1.617 64.513 63.100 -0.340 0.000 0.843 63 P CB 0.157 31.730 31.700 -0.212 0.000 0.787 64 A N -0.723 121.996 122.820 -0.168 0.000 1.873 64 A HA -0.225 4.097 4.320 0.003 0.000 0.218 64 A C 2.050 179.563 177.584 -0.118 0.000 1.193 64 A CA 1.727 53.695 52.037 -0.115 0.000 0.629 64 A CB -1.673 17.272 19.000 -0.092 0.000 0.826 64 A HN 0.069 nan 8.150 nan 0.000 0.447 65 L N -0.120 121.013 121.223 -0.149 0.000 2.012 65 L HA -0.144 4.198 4.340 0.003 0.000 0.210 65 L C 2.776 179.570 176.870 -0.126 0.000 1.073 65 L CA 2.490 57.249 54.840 -0.134 0.000 0.748 65 L CB -1.653 40.304 42.059 -0.169 0.000 0.891 65 L HN 0.434 nan 8.230 nan 0.000 0.431 66 T N -0.246 114.203 114.554 -0.175 0.000 2.665 66 T HA -0.248 4.104 4.350 0.003 0.000 0.268 66 T C 1.864 176.515 174.700 -0.082 0.000 1.035 66 T CA 1.551 63.571 62.100 -0.132 0.000 1.151 66 T CB -0.443 68.316 68.868 -0.183 0.000 0.862 66 T HN 0.438 nan 8.240 nan 0.000 0.438 67 A N 0.900 123.667 122.820 -0.088 0.000 2.070 67 A HA 0.317 4.639 4.320 0.003 0.000 0.220 67 A C 2.074 179.631 177.584 -0.045 0.000 1.159 67 A CA 1.399 53.400 52.037 -0.060 0.000 0.656 67 A CB -0.479 18.486 19.000 -0.059 0.000 0.800 67 A HN 0.510 nan 8.150 nan 0.000 0.453 68 A N -2.016 120.776 122.820 -0.047 0.000 2.610 68 A HA 0.488 4.810 4.320 0.003 0.000 0.286 68 A C 1.506 179.075 177.584 -0.024 0.000 1.306 68 A CA 0.837 52.854 52.037 -0.033 0.000 0.942 68 A CB -0.849 18.129 19.000 -0.036 0.000 1.112 68 A HN 1.735 nan 8.150 nan 0.000 0.527 69 G N -0.863 107.924 108.800 -0.022 0.000 2.241 69 G HA2 -0.260 3.702 3.960 0.003 0.000 0.244 69 G HA3 -0.260 3.702 3.960 0.003 0.000 0.244 69 G C 0.303 175.207 174.900 0.006 0.000 0.998 69 G CA 0.345 45.441 45.100 -0.007 0.000 0.621 69 G HN 0.627 nan 8.290 nan 0.000 0.519 70 Q N -0.463 119.334 119.800 -0.004 0.000 2.317 70 Q HA 0.555 4.897 4.340 0.003 0.000 0.229 70 Q C -0.176 175.856 176.000 0.052 0.000 0.984 70 Q CA -0.840 54.976 55.803 0.022 0.000 0.911 70 Q CB 1.114 29.848 28.738 -0.006 0.000 1.217 70 Q HN 0.320 nan 8.270 nan 0.000 0.501 71 F N 0.747 120.671 119.950 -0.044 0.000 2.506 71 F HA 0.245 4.774 4.527 0.003 0.000 0.371 71 F C 0.898 176.660 175.800 -0.063 0.000 1.078 71 F CA -0.361 57.611 58.000 -0.046 0.000 1.195 71 F CB 0.582 39.563 39.000 -0.031 0.000 1.099 71 F HN 0.608 nan 8.300 nan 0.000 0.548 72 G N 3.330 111.756 108.800 -0.623 0.000 3.042 72 G HA2 0.430 4.392 3.960 0.003 0.000 0.212 72 G HA3 0.430 4.392 3.960 0.003 0.000 0.212 72 G C 0.454 174.886 174.900 -0.779 0.000 1.166 72 G CA 0.200 44.940 45.100 -0.601 0.000 0.767 72 G HN 1.408 nan 8.290 nan 0.000 0.546 73 G N -1.875 106.084 108.800 -1.402 0.000 2.674 73 G HA2 0.332 4.294 3.960 0.003 0.000 0.686 73 G HA3 0.332 4.294 3.960 0.003 0.000 0.686 73 G C 0.536 175.282 174.900 -0.257 0.000 1.195 73 G CA -0.233 44.423 45.100 -0.740 0.000 0.776 73 G HN 0.878 nan 8.290 nan 0.000 0.654 74 G N 0.032 108.921 108.800 0.149 0.000 3.233 74 G HA2 0.620 4.582 3.960 0.003 0.000 0.227 74 G HA3 0.620 4.582 3.960 0.003 0.000 0.227 74 G C 1.625 176.647 174.900 0.204 0.000 1.175 74 G CA 1.617 46.858 45.100 0.235 0.000 0.781 74 G HN 2.593 nan 8.290 nan 0.000 0.542 75 G N 0.236 109.205 108.800 0.282 0.000 2.531 75 G HA2 0.061 4.023 3.960 0.003 0.000 0.274 75 G HA3 0.061 4.023 3.960 0.003 0.000 0.274 75 G C 0.936 175.970 174.900 0.223 0.000 1.159 75 G CA 0.302 45.485 45.100 0.139 0.000 0.969 75 G HN 1.342 nan 8.290 nan 0.000 0.554 76 A N 1.188 124.172 122.820 0.274 0.000 3.117 76 A HA 0.502 4.824 4.320 0.003 0.000 0.255 76 A C 1.252 179.043 177.584 0.346 0.000 1.583 76 A CA 1.274 53.476 52.037 0.275 0.000 1.234 76 A CB -0.559 18.547 19.000 0.176 0.000 1.076 76 A HN 0.973 nan 8.150 nan 0.000 0.653 77 D N -1.050 119.595 120.400 0.407 0.000 2.340 77 D HA 0.180 4.822 4.640 0.003 0.000 0.217 77 D C 1.094 177.585 176.300 0.318 0.000 1.081 77 D CA 0.492 54.748 54.000 0.427 0.000 0.842 77 D CB -0.409 40.660 40.800 0.449 0.000 0.934 77 D HN 0.708 nan 8.370 nan 0.000 0.511 78 G N 0.916 109.877 108.800 0.268 0.000 2.153 78 G HA2 -0.383 3.579 3.960 0.003 0.000 0.252 78 G HA3 -0.383 3.579 3.960 0.003 0.000 0.252 78 G C 1.160 176.218 174.900 0.263 0.000 0.994 78 G CA 1.002 46.260 45.100 0.263 0.000 0.698 78 G HN 0.642 nan 8.290 nan 0.000 0.521 79 S N -0.587 115.288 115.700 0.292 0.000 2.419 79 S HA 0.010 4.482 4.470 0.003 0.000 0.233 79 S C 2.202 176.954 174.600 0.252 0.000 1.016 79 S CA 1.274 59.694 58.200 0.368 0.000 0.974 79 S CB -0.129 63.289 63.200 0.364 0.000 0.786 79 S HN 0.905 nan 8.310 nan 0.000 0.492 80 I N 0.484 121.142 120.570 0.146 0.000 2.614 80 I HA -0.045 4.127 4.170 0.003 0.000 0.258 80 I C 1.817 177.919 176.117 -0.024 0.000 1.189 80 I CA 1.124 62.462 61.300 0.063 0.000 1.462 80 I CB -0.022 38.022 38.000 0.074 0.000 1.092 80 I HN 0.346 nan 8.210 nan 0.000 0.442 81 I N 0.009 120.526 120.570 -0.090 0.000 2.512 81 I HA -0.037 4.134 4.170 0.003 0.000 0.247 81 I C 2.615 178.569 176.117 -0.272 0.000 1.094 81 I CA 0.880 62.000 61.300 -0.300 0.000 1.427 81 I CB -0.530 37.059 38.000 -0.685 0.000 1.149 81 I HN 0.103 nan 8.210 nan 0.000 0.438 82 A N 0.008 122.747 122.820 -0.136 0.000 2.019 82 A HA -0.151 4.170 4.320 0.003 0.000 0.219 82 A C 1.346 178.615 177.584 -0.524 0.000 1.164 82 A CA 1.387 53.317 52.037 -0.178 0.000 0.644 82 A CB -0.531 18.407 19.000 -0.104 0.000 0.805 82 A HN 0.497 nan 8.150 nan 0.000 0.449 83 H N -0.659 118.433 119.070 0.037 0.000 2.591 83 H HA 0.186 4.744 4.556 0.003 0.000 0.241 83 H C 1.306 176.605 175.328 -0.048 0.000 1.292 83 H CA 0.501 56.555 56.048 0.010 0.000 1.022 83 H CB 0.102 29.884 29.762 0.034 0.000 1.875 83 H HN 0.604 nan 8.280 nan 0.000 0.570 84 S N 0.667 116.348 115.700 -0.032 0.000 2.382 84 S HA -0.260 4.212 4.470 0.003 0.000 0.228 84 S C 1.829 176.388 174.600 -0.069 0.000 1.027 84 S CA 1.490 59.651 58.200 -0.066 0.000 0.991 84 S CB -0.468 62.681 63.200 -0.085 0.000 0.823 84 S HN 0.706 nan 8.310 nan 0.000 0.469 85 N N 2.239 120.917 118.700 -0.037 0.000 2.192 85 N HA -0.159 4.582 4.740 0.003 0.000 0.188 85 N C 1.790 177.272 175.510 -0.046 0.000 1.013 85 N CA 1.437 54.469 53.050 -0.029 0.000 0.863 85 N CB -0.634 37.852 38.487 -0.002 0.000 0.990 85 N HN 0.704 nan 8.380 nan 0.000 0.430 86 I N -1.221 119.318 120.570 -0.051 0.000 2.729 86 I HA 0.116 4.288 4.170 0.003 0.000 0.256 86 I C 1.804 177.693 176.117 -0.381 0.000 1.115 86 I CA 0.737 61.978 61.300 -0.098 0.000 1.446 86 I CB -0.152 37.852 38.000 0.006 0.000 1.176 86 I HN 0.005 nan 8.210 nan 0.000 0.446 87 E N 1.235 121.139 120.200 -0.493 0.000 2.150 87 E HA -0.064 4.288 4.350 0.003 0.000 0.193 87 E C 1.937 178.091 176.600 -0.744 0.000 0.985 87 E CA 1.185 56.968 56.400 -1.027 0.000 0.814 87 E CB -0.215 29.198 29.700 -0.479 0.000 0.752 87 E HN 0.540 nan 8.360 nan 0.000 0.466 88 L N 0.253 121.280 121.223 -0.326 0.000 2.645 88 L HA 0.075 4.417 4.340 0.003 0.000 0.235 88 L C 1.847 178.650 176.870 -0.111 0.000 1.150 88 L CA -0.174 54.570 54.840 -0.159 0.000 0.911 88 L CB -0.066 41.946 42.059 -0.078 0.000 1.077 88 L HN 0.077 nan 8.230 nan 0.000 0.438 89 A N -0.771 121.954 122.820 -0.158 0.000 2.220 89 A HA 0.161 4.483 4.320 0.003 0.000 0.211 89 A C 0.624 178.277 177.584 0.115 0.000 1.176 89 A CA -0.224 51.804 52.037 -0.015 0.000 0.834 89 A CB 0.021 19.024 19.000 0.005 0.000 0.868 89 A HN 0.120 nan 8.150 nan 0.000 0.488 90 F N 0.308 120.263 119.950 0.010 0.000 2.553 90 F HA 0.247 4.776 4.527 0.003 0.000 0.356 90 F C -1.193 174.601 175.800 -0.010 0.000 1.142 90 F CA -2.044 55.951 58.000 -0.008 0.000 1.322 90 F CB -0.165 38.820 39.000 -0.025 0.000 1.126 90 F HN 0.005 nan 8.300 nan 0.000 0.599 91 P HA -0.196 nan 4.420 nan 0.000 0.216 91 P C 1.138 178.491 177.300 0.089 0.000 1.153 91 P CA 2.400 65.548 63.100 0.081 0.000 0.858 91 P CB 0.094 31.815 31.700 0.035 0.000 0.789 92 A N -1.338 121.530 122.820 0.080 0.000 2.239 92 A HA -0.044 4.278 4.320 0.003 0.000 0.209 92 A C 1.368 179.020 177.584 0.114 0.000 1.171 92 A CA 0.909 52.969 52.037 0.038 0.000 0.768 92 A CB -0.829 18.059 19.000 -0.187 0.000 0.790 92 A HN 0.126 nan 8.150 nan 0.000 0.478 93 N N 0.515 119.301 118.700 0.143 0.000 2.389 93 N HA 0.163 4.905 4.740 0.003 0.000 0.260 93 N C 0.391 175.972 175.510 0.118 0.000 1.191 93 N CA 0.325 53.479 53.050 0.173 0.000 0.885 93 N CB 0.709 39.267 38.487 0.117 0.000 1.162 93 N HN 0.349 nan 8.380 nan 0.000 0.512 94 G N -1.217 107.649 108.800 0.111 0.000 2.467 94 G HA2 0.424 4.386 3.960 0.003 0.000 0.257 94 G HA3 0.424 4.386 3.960 0.003 0.000 0.257 94 G C 0.982 175.930 174.900 0.079 0.000 1.227 94 G CA 0.178 45.326 45.100 0.080 0.000 0.835 94 G HN 0.229 nan 8.290 nan 0.000 0.556 95 G N 0.099 108.936 108.800 0.063 0.000 2.153 95 G HA2 -0.249 3.713 3.960 0.003 0.000 0.252 95 G HA3 -0.249 3.713 3.960 0.003 0.000 0.252 95 G C 0.826 175.758 174.900 0.053 0.000 0.994 95 G CA 0.601 45.737 45.100 0.060 0.000 0.698 95 G HN 0.710 nan 8.290 nan 0.000 0.521 96 L N -0.501 120.754 121.223 0.053 0.000 2.701 96 L HA 0.125 4.467 4.340 0.003 0.000 0.238 96 L C 2.707 179.598 176.870 0.035 0.000 1.106 96 L CA 0.846 55.715 54.840 0.049 0.000 0.898 96 L CB -0.235 41.861 42.059 0.061 0.000 1.188 96 L HN 0.212 nan 8.230 nan 0.000 0.508 97 T N 0.089 114.658 114.554 0.025 0.000 2.624 97 T HA -0.232 4.120 4.350 0.003 0.000 0.268 97 T C 1.317 176.027 174.700 0.017 0.000 1.041 97 T CA 2.045 64.152 62.100 0.012 0.000 1.159 97 T CB -0.184 68.689 68.868 0.009 0.000 0.863 97 T HN 0.293 nan 8.240 nan 0.000 0.434 98 D N 0.549 120.966 120.400 0.028 0.000 2.178 98 D HA -0.045 4.597 4.640 0.003 0.000 0.201 98 D C 2.321 178.656 176.300 0.059 0.000 0.980 98 D CA 1.144 55.164 54.000 0.034 0.000 0.842 98 D CB -0.535 40.283 40.800 0.030 0.000 0.948 98 D HN 0.382 nan 8.370 nan 0.000 0.472 99 T N 1.170 115.770 114.554 0.077 0.000 2.857 99 T HA -0.027 4.324 4.350 0.003 0.000 0.266 99 T C 1.991 176.750 174.700 0.098 0.000 1.048 99 T CA 0.161 62.354 62.100 0.155 0.000 1.139 99 T CB 0.160 69.126 68.868 0.163 0.000 0.874 99 T HN 0.076 nan 8.240 nan 0.000 0.455 100 I N 1.662 122.247 120.570 0.025 0.000 2.286 100 I HA -0.090 4.082 4.170 0.003 0.000 0.248 100 I C 2.465 178.535 176.117 -0.078 0.000 1.115 100 I CA 1.321 62.592 61.300 -0.049 0.000 1.392 100 I CB -0.947 37.016 38.000 -0.062 0.000 1.065 100 I HN 0.207 nan 8.210 nan 0.000 0.418 101 E N 0.901 121.081 120.200 -0.034 0.000 2.072 101 E HA -0.107 4.245 4.350 0.003 0.000 0.191 101 E C 2.347 178.938 176.600 -0.015 0.000 0.985 101 E CA 1.337 57.718 56.400 -0.032 0.000 0.801 101 E CB -0.284 29.412 29.700 -0.007 0.000 0.750 101 E HN 0.438 nan 8.360 nan 0.000 0.452 102 A N 1.105 123.944 122.820 0.032 0.000 1.902 102 A HA -0.143 4.179 4.320 0.003 0.000 0.217 102 A C 2.398 179.953 177.584 -0.049 0.000 1.181 102 A CA 1.173 53.249 52.037 0.064 0.000 0.623 102 A CB -0.706 18.442 19.000 0.248 0.000 0.818 102 A HN 0.195 nan 8.150 nan 0.000 0.443 103 L N -1.306 119.834 121.223 -0.139 0.000 2.056 103 L HA -0.148 4.194 4.340 0.003 0.000 0.207 103 L C 2.796 179.592 176.870 -0.123 0.000 1.078 103 L CA 1.527 56.236 54.840 -0.218 0.000 0.749 103 L CB -0.495 41.420 42.059 -0.240 0.000 0.901 103 L HN 0.448 nan 8.230 nan 0.000 0.433 104 R N 0.440 120.838 120.500 -0.169 0.000 2.096 104 R HA -0.227 4.115 4.340 0.003 0.000 0.240 104 R C 2.265 178.609 176.300 0.073 0.000 1.139 104 R CA 1.765 57.783 56.100 -0.137 0.000 0.952 104 R CB -0.257 29.942 30.300 -0.169 0.000 0.854 104 R HN 0.365 nan 8.270 nan 0.000 0.436 105 A N -0.011 122.827 122.820 0.029 0.000 1.969 105 A HA -0.071 4.251 4.320 0.003 0.000 0.218 105 A C 2.237 179.856 177.584 0.059 0.000 1.169 105 A CA 1.327 53.390 52.037 0.044 0.000 0.635 105 A CB -0.297 18.718 19.000 0.023 0.000 0.810 105 A HN 0.240 nan 8.150 nan 0.000 0.445 106 V N -0.290 119.662 119.914 0.064 0.000 2.427 106 V HA -0.131 3.991 4.120 0.003 0.000 0.248 106 V C 2.764 178.979 176.094 0.201 0.000 1.051 106 V CA 1.862 64.240 62.300 0.131 0.000 1.048 106 V CB -1.180 30.677 31.823 0.057 0.000 0.666 106 V HN 0.598 nan 8.190 nan 0.000 0.456 107 G N -0.337 108.581 108.800 0.197 0.000 2.402 107 G HA2 -0.177 3.785 3.960 0.003 0.000 0.216 107 G HA3 -0.177 3.785 3.960 0.003 0.000 0.216 107 G C 1.596 176.570 174.900 0.122 0.000 1.162 107 G CA 0.788 46.025 45.100 0.229 0.000 0.777 107 G HN 0.462 nan 8.290 nan 0.000 0.539 108 I N 1.014 121.671 120.570 0.144 0.000 2.252 108 I HA -0.155 4.017 4.170 0.003 0.000 0.245 108 I C 2.422 178.520 176.117 -0.032 0.000 1.102 108 I CA 0.757 62.079 61.300 0.036 0.000 1.385 108 I CB -0.144 37.894 38.000 0.064 0.000 1.064 108 I HN 0.064 nan 8.210 nan 0.000 0.414 109 N N 0.241 118.911 118.700 -0.051 0.000 2.188 109 N HA -0.172 4.569 4.740 0.003 0.000 0.184 109 N C 1.564 176.874 175.510 -0.332 0.000 1.018 109 N CA 1.441 54.373 53.050 -0.197 0.000 0.858 109 N CB -0.404 37.917 38.487 -0.277 0.000 0.989 109 N HN 0.488 nan 8.380 nan 0.000 0.426 110 H N -1.458 117.551 119.070 -0.102 0.000 2.551 110 H HA 0.355 4.913 4.556 0.003 0.000 0.271 110 H C 0.958 176.166 175.328 -0.201 0.000 0.984 110 H CA 0.421 56.370 56.048 -0.165 0.000 1.164 110 H CB 0.281 29.900 29.762 -0.239 0.000 1.437 110 H HN 0.215 nan 8.280 nan 0.000 0.550 111 G N 1.080 109.831 108.800 -0.082 0.000 2.198 111 G HA2 -0.245 3.717 3.960 0.003 0.000 0.257 111 G HA3 -0.245 3.717 3.960 0.003 0.000 0.257 111 G C 0.128 174.933 174.900 -0.160 0.000 1.042 111 G CA 0.342 45.368 45.100 -0.122 0.000 0.791 111 G HN 0.461 nan 8.290 nan 0.000 0.502 112 V N -1.819 117.995 119.914 -0.167 0.000 2.732 112 V HA 0.931 5.053 4.120 0.003 0.000 0.310 112 V C 0.802 176.850 176.094 -0.077 0.000 1.053 112 V CA -0.360 61.839 62.300 -0.169 0.000 0.957 112 V CB 1.644 33.253 31.823 -0.356 0.000 1.018 112 V HN 1.395 nan 8.190 nan 0.000 0.452 113 S N 2.068 117.768 115.700 0.001 0.000 2.576 113 S HA 0.336 4.808 4.470 0.003 0.000 0.276 113 S C 0.585 175.249 174.600 0.108 0.000 1.339 113 S CA -0.247 57.927 58.200 -0.042 0.000 1.039 113 S CB 0.334 63.546 63.200 0.020 0.000 0.902 113 S HN 0.568 nan 8.310 nan 0.000 0.516 114 F N 2.163 122.162 119.950 0.082 0.000 2.171 114 F HA 0.101 4.630 4.527 0.003 0.000 0.300 114 F C 2.627 178.486 175.800 0.098 0.000 1.090 114 F CA 1.000 59.049 58.000 0.081 0.000 1.293 114 F CB -1.506 37.529 39.000 0.059 0.000 1.013 114 F HN 0.810 nan 8.300 nan 0.000 0.486 115 G N -0.472 108.490 108.800 0.269 0.000 2.418 115 G HA2 -0.219 3.743 3.960 0.003 0.000 0.217 115 G HA3 -0.219 3.743 3.960 0.003 0.000 0.217 115 G C 1.431 176.404 174.900 0.121 0.000 1.158 115 G CA 0.992 46.188 45.100 0.160 0.000 0.771 115 G HN 0.222 nan 8.290 nan 0.000 0.545 116 D N 0.085 120.575 120.400 0.149 0.000 2.097 116 D HA -0.084 4.558 4.640 0.003 0.000 0.197 116 D C 2.405 178.895 176.300 0.317 0.000 0.984 116 D CA 0.510 54.635 54.000 0.208 0.000 0.826 116 D CB -0.395 40.605 40.800 0.332 0.000 0.973 116 D HN 0.224 nan 8.370 nan 0.000 0.460 117 L N 0.865 122.326 121.223 0.396 0.000 2.042 117 L HA -0.138 4.203 4.340 0.003 0.000 0.210 117 L C 2.105 179.112 176.870 0.228 0.000 1.076 117 L CA 1.422 56.487 54.840 0.374 0.000 0.749 117 L CB -0.439 41.816 42.059 0.326 0.000 0.893 117 L HN 0.018 nan 8.230 nan 0.000 0.432 118 I N -0.962 119.710 120.570 0.170 0.000 2.179 118 I HA -0.270 3.901 4.170 0.003 0.000 0.242 118 I C 2.478 178.652 176.117 0.094 0.000 1.088 118 I CA 0.928 62.290 61.300 0.103 0.000 1.357 118 I CB -0.415 37.645 38.000 0.100 0.000 1.051 118 I HN 0.381 nan 8.210 nan 0.000 0.409 119 Q N 0.001 119.875 119.800 0.122 0.000 2.084 119 Q HA -0.216 4.126 4.340 0.003 0.000 0.202 119 Q C 2.139 178.175 176.000 0.060 0.000 0.978 119 Q CA 1.721 57.593 55.803 0.116 0.000 0.844 119 Q CB -0.586 28.248 28.738 0.160 0.000 0.898 119 Q HN 0.455 nan 8.270 nan 0.000 0.426 120 F N 1.248 121.082 119.950 -0.193 0.000 2.113 120 F HA -0.115 4.414 4.527 0.003 0.000 0.297 120 F C 2.194 177.811 175.800 -0.306 0.000 1.103 120 F CA 1.403 59.001 58.000 -0.671 0.000 1.248 120 F CB -0.383 38.022 39.000 -0.992 0.000 0.999 120 F HN 0.045 nan 8.300 nan 0.000 0.475 121 A N -0.824 121.954 122.820 -0.070 0.000 2.019 121 A HA -0.149 4.173 4.320 0.003 0.000 0.219 121 A C 2.138 179.713 177.584 -0.014 0.000 1.164 121 A CA 2.127 54.147 52.037 -0.029 0.000 0.644 121 A CB -1.332 17.666 19.000 -0.003 0.000 0.805 121 A HN 0.460 nan 8.150 nan 0.000 0.449 122 T N 0.017 114.538 114.554 -0.055 0.000 2.770 122 T HA 0.058 4.410 4.350 0.003 0.000 0.263 122 T C 2.290 176.899 174.700 -0.152 0.000 1.039 122 T CA 1.407 63.477 62.100 -0.049 0.000 1.142 122 T CB -0.393 68.467 68.868 -0.014 0.000 0.868 122 T HN 0.581 nan 8.240 nan 0.000 0.435 123 A N 1.056 123.729 122.820 -0.245 0.000 1.902 123 A HA -0.043 4.279 4.320 0.003 0.000 0.217 123 A C 2.569 179.935 177.584 -0.363 0.000 1.181 123 A CA 1.372 53.237 52.037 -0.288 0.000 0.623 123 A CB -1.018 17.791 19.000 -0.318 0.000 0.818 123 A HN 0.344 nan 8.150 nan 0.000 0.443 124 V N -0.015 119.592 119.914 -0.511 0.000 2.295 124 V HA -0.166 3.956 4.120 0.003 0.000 0.246 124 V C 2.849 178.698 176.094 -0.409 0.000 1.049 124 V CA 1.918 63.950 62.300 -0.446 0.000 1.024 124 V CB -1.588 29.935 31.823 -0.500 0.000 0.648 124 V HN 0.600 nan 8.190 nan 0.000 0.447 125 G N -0.592 107.956 108.800 -0.420 0.000 2.440 125 G HA2 -0.289 3.673 3.960 0.003 0.000 0.218 125 G HA3 -0.289 3.673 3.960 0.003 0.000 0.218 125 G C 1.619 176.273 174.900 -0.409 0.000 1.154 125 G CA 1.185 45.894 45.100 -0.653 0.000 0.767 125 G HN 0.420 nan 8.290 nan 0.000 0.552 126 M N 1.596 121.028 119.600 -0.281 0.000 2.229 126 M HA -0.075 4.406 4.480 0.003 0.000 0.264 126 M C 2.928 179.084 176.300 -0.240 0.000 1.063 126 M CA 1.497 56.645 55.300 -0.255 0.000 1.114 126 M CB -0.243 32.209 32.600 -0.247 0.000 1.387 126 M HN 0.436 nan 8.290 nan 0.000 0.420 127 S N 0.270 115.826 115.700 -0.240 0.000 2.469 127 S HA -0.127 4.345 4.470 0.003 0.000 0.238 127 S C 1.110 175.608 174.600 -0.170 0.000 0.998 127 S CA 1.428 59.517 58.200 -0.186 0.000 0.957 127 S CB -0.931 62.164 63.200 -0.174 0.000 0.764 127 S HN 0.594 nan 8.310 nan 0.000 0.514 128 N N -0.066 118.501 118.700 -0.222 0.000 2.463 128 N HA 0.153 4.895 4.740 0.003 0.000 0.181 128 N C -0.553 174.877 175.510 -0.133 0.000 1.078 128 N CA 0.236 53.176 53.050 -0.183 0.000 0.902 128 N CB 0.042 38.374 38.487 -0.258 0.000 0.970 128 N HN 0.336 nan 8.380 nan 0.000 0.451 129 c N 2.507 121.027 118.600 -0.134 0.000 2.255 129 c HA 0.354 4.926 4.570 0.003 0.000 0.326 129 c C -2.175 171.889 174.090 -0.043 0.000 1.258 129 c CA -1.965 54.315 56.329 -0.082 0.000 1.676 129 c CB 0.547 43.004 42.510 -0.087 0.000 2.314 129 c HN 0.177 nan 8.230 nan 0.000 0.509 130 P HA 0.195 nan 4.420 nan 0.000 0.263 130 P C 0.995 178.323 177.300 0.048 0.000 1.175 130 P CA 1.870 64.973 63.100 0.005 0.000 0.761 130 P CB 0.287 31.990 31.700 0.005 0.000 0.794 131 G N 1.576 110.408 108.800 0.053 0.000 2.258 131 G HA2 -0.235 3.727 3.960 0.003 0.000 0.233 131 G HA3 -0.235 3.727 3.960 0.003 0.000 0.233 131 G C 0.376 175.382 174.900 0.177 0.000 1.006 131 G CA -0.016 45.152 45.100 0.113 0.000 0.620 131 G HN 0.588 nan 8.290 nan 0.000 0.511 132 S N 3.463 119.199 115.700 0.060 0.000 2.562 132 S HA 0.488 4.959 4.470 0.003 0.000 0.281 132 S C -1.161 173.400 174.600 -0.064 0.000 1.333 132 S CA -0.122 58.006 58.200 -0.120 0.000 1.052 132 S CB 1.391 64.425 63.200 -0.278 0.000 0.884 132 S HN 0.564 nan 8.310 nan 0.000 0.506 133 P HA 0.219 nan 4.420 nan 0.000 0.275 133 P C -0.857 176.408 177.300 -0.058 0.000 1.266 133 P CA -0.553 62.538 63.100 -0.015 0.000 0.793 133 P CB 0.591 32.317 31.700 0.043 0.000 1.074 134 R N 0.565 121.042 120.500 -0.038 0.000 2.196 134 R HA 0.363 4.704 4.340 0.003 0.000 0.340 134 R C -0.312 175.959 176.300 -0.048 0.000 1.043 134 R CA -0.868 55.201 56.100 -0.052 0.000 0.883 134 R CB 0.091 30.372 30.300 -0.032 0.000 1.078 134 R HN 0.345 nan 8.270 nan 0.000 0.462 135 L N 2.361 123.542 121.223 -0.070 0.000 2.395 135 L HA 0.113 4.455 4.340 0.003 0.000 0.269 135 L C 0.809 177.657 176.870 -0.037 0.000 1.133 135 L CA 0.219 55.020 54.840 -0.065 0.000 0.812 135 L CB 0.849 42.854 42.059 -0.091 0.000 1.125 135 L HN 0.516 nan 8.230 nan 0.000 0.452 136 E N 1.859 122.040 120.200 -0.032 0.000 2.437 136 E HA 0.013 4.365 4.350 0.003 0.000 0.263 136 E C -1.467 175.154 176.600 0.034 0.000 1.030 136 E CA 0.012 56.403 56.400 -0.016 0.000 0.934 136 E CB 0.467 30.141 29.700 -0.043 0.000 0.943 136 E HN 0.357 nan 8.360 nan 0.000 0.444 137 F N 5.571 125.444 119.950 -0.128 0.000 2.536 137 F HA 0.381 4.910 4.527 0.003 0.000 0.322 137 F C -1.951 173.740 175.800 -0.181 0.000 1.144 137 F CA -1.103 56.797 58.000 -0.168 0.000 0.924 137 F CB 0.864 39.756 39.000 -0.179 0.000 1.181 137 F HN 0.293 nan 8.300 nan 0.000 0.438 138 L N 4.800 125.423 121.223 -0.999 0.000 2.346 138 L HA 0.591 4.933 4.340 0.003 0.000 0.276 138 L C 0.088 176.278 176.870 -1.135 0.000 1.006 138 L CA -0.472 53.855 54.840 -0.856 0.000 0.817 138 L CB 1.733 43.531 42.059 -0.435 0.000 1.272 138 L HN 0.697 nan 8.230 nan 0.000 0.421 139 T N 0.694 114.771 114.554 -0.795 0.000 2.940 139 T HA 0.690 5.042 4.350 0.003 0.000 0.288 139 T C 0.516 175.092 174.700 -0.205 0.000 1.033 139 T CA 0.408 62.222 62.100 -0.476 0.000 1.033 139 T CB 1.451 70.184 68.868 -0.224 0.000 1.079 139 T HN 0.865 nan 8.240 nan 0.000 0.496 140 G N 2.422 111.166 108.800 -0.094 0.000 2.425 140 G HA2 -0.114 3.848 3.960 0.003 0.000 0.177 140 G HA3 -0.114 3.848 3.960 0.003 0.000 0.177 140 G C 0.071 174.920 174.900 -0.085 0.000 0.999 140 G CA -0.612 44.451 45.100 -0.063 0.000 0.723 140 G HN 0.781 nan 8.290 nan 0.000 0.491 141 R N 1.484 121.860 120.500 -0.207 0.000 2.522 141 R HA 0.425 4.767 4.340 0.003 0.000 0.284 141 R C 0.894 177.192 176.300 -0.005 0.000 1.032 141 R CA 0.658 56.576 56.100 -0.302 0.000 1.049 141 R CB 0.832 30.709 30.300 -0.705 0.000 0.956 141 R HN 0.235 nan 8.270 nan 0.000 0.422 142 S N 1.349 117.155 115.700 0.177 0.000 2.560 142 S HA -0.069 4.403 4.470 0.003 0.000 0.284 142 S C 1.144 175.826 174.600 0.137 0.000 1.327 142 S CA -0.400 57.893 58.200 0.155 0.000 1.055 142 S CB 0.554 63.869 63.200 0.193 0.000 0.868 142 S HN 0.640 nan 8.310 nan 0.000 0.506 143 N N 2.625 121.362 118.700 0.063 0.000 2.459 143 N HA 0.015 4.757 4.740 0.003 0.000 0.181 143 N C -0.162 175.391 175.510 0.071 0.000 1.046 143 N CA 0.380 53.440 53.050 0.017 0.000 0.904 143 N CB 0.012 38.437 38.487 -0.103 0.000 0.964 143 N HN 0.447 nan 8.380 nan 0.000 0.444 144 S N 0.029 115.787 115.700 0.097 0.000 2.481 144 S HA 0.335 4.807 4.470 0.003 0.000 0.276 144 S C -0.158 174.553 174.600 0.185 0.000 1.247 144 S CA -0.675 57.598 58.200 0.120 0.000 1.053 144 S CB 0.852 64.103 63.200 0.086 0.000 0.925 144 S HN 0.379 nan 8.310 nan 0.000 0.491 145 S N 3.050 118.900 115.700 0.251 0.000 2.667 145 S HA 0.680 5.151 4.470 0.003 0.000 0.292 145 S C -1.074 173.662 174.600 0.226 0.000 1.126 145 S CA -1.063 57.313 58.200 0.293 0.000 0.881 145 S CB 1.400 64.834 63.200 0.390 0.000 1.132 145 S HN 0.616 nan 8.310 nan 0.000 0.492 146 Q N 0.195 120.024 119.800 0.048 0.000 2.351 146 Q HA 0.583 4.924 4.340 0.003 0.000 0.273 146 Q C -2.835 172.987 176.000 -0.297 0.000 1.077 146 Q CA -2.459 53.180 55.803 -0.274 0.000 0.843 146 Q CB 1.780 30.191 28.738 -0.546 0.000 1.367 146 Q HN 0.409 nan 8.270 nan 0.000 0.449 147 P HA -0.019 nan 4.420 nan 0.000 0.271 147 P C -0.987 176.426 177.300 0.187 0.000 1.216 147 P CA -0.027 62.961 63.100 -0.187 0.000 0.771 147 P CB 0.935 32.565 31.700 -0.117 0.000 0.864 148 S N 4.231 120.078 115.700 0.246 0.000 2.560 148 S HA 0.184 4.656 4.470 0.003 0.000 0.284 148 S C -2.120 172.650 174.600 0.283 0.000 1.327 148 S CA -0.974 57.389 58.200 0.273 0.000 1.055 148 S CB -0.611 62.776 63.200 0.312 0.000 0.868 148 S HN 0.205 nan 8.310 nan 0.000 0.506 149 P HA 0.201 nan 4.420 nan 0.000 0.268 149 P C -2.256 174.966 177.300 -0.129 0.000 1.208 149 P CA -0.984 62.135 63.100 0.033 0.000 0.777 149 P CB -0.049 31.616 31.700 -0.059 0.000 0.875 150 P HA 0.008 nan 4.420 nan 0.000 0.275 150 P C -0.319 176.681 177.300 -0.500 0.000 1.266 150 P CA -0.043 62.570 63.100 -0.811 0.000 0.793 150 P CB 0.223 31.593 31.700 -0.551 0.000 1.074 151 S N -2.030 113.359 115.700 -0.518 0.000 3.445 151 S HA -0.154 4.318 4.470 0.003 0.000 0.319 151 S C 0.836 175.316 174.600 -0.200 0.000 1.209 151 S CA 0.815 58.847 58.200 -0.281 0.000 0.934 151 S CB -2.393 60.697 63.200 -0.182 0.000 0.999 151 S HN 0.495 nan 8.310 nan 0.000 0.582 152 L N -0.345 120.747 121.223 -0.219 0.000 2.640 152 L HA 0.382 4.723 4.340 0.003 0.000 0.230 152 L C 0.541 177.338 176.870 -0.122 0.000 1.123 152 L CA 0.317 55.080 54.840 -0.128 0.000 0.900 152 L CB 0.091 42.088 42.059 -0.104 0.000 1.146 152 L HN 0.384 nan 8.230 nan 0.000 0.484 153 I N 1.134 121.600 120.570 -0.174 0.000 2.331 153 I HA 0.258 4.429 4.170 0.003 0.000 0.292 153 I C -1.976 174.082 176.117 -0.098 0.000 0.998 153 I CA -1.925 59.239 61.300 -0.227 0.000 1.267 153 I CB 1.193 38.964 38.000 -0.383 0.000 1.386 153 I HN -0.204 nan 8.210 nan 0.000 0.476 154 P HA 0.101 nan 4.420 nan 0.000 0.266 154 P C -0.031 177.345 177.300 0.127 0.000 1.195 154 P CA -0.091 63.080 63.100 0.117 0.000 0.768 154 P CB 0.593 32.433 31.700 0.233 0.000 0.838 155 G N 2.961 111.835 108.800 0.123 0.000 2.441 155 G HA2 0.414 4.376 3.960 0.003 0.000 0.334 155 G HA3 0.414 4.376 3.960 0.003 0.000 0.334 155 G C -1.826 173.167 174.900 0.155 0.000 1.161 155 G CA -1.370 43.825 45.100 0.157 0.000 0.935 155 G HN 0.265 nan 8.290 nan 0.000 0.488 156 P HA -0.012 nan 4.420 nan 0.000 0.226 156 P C 1.349 178.619 177.300 -0.051 0.000 1.153 156 P CA 1.087 64.230 63.100 0.072 0.000 0.777 156 P CB 0.376 32.117 31.700 0.069 0.000 0.794 157 G N -0.849 107.912 108.800 -0.065 0.000 3.088 157 G HA2 0.011 3.972 3.960 0.003 0.000 0.217 157 G HA3 0.011 3.972 3.960 0.003 0.000 0.217 157 G C 0.482 175.394 174.900 0.020 0.000 1.159 157 G CA -0.316 44.727 45.100 -0.094 0.000 0.760 157 G HN 0.315 nan 8.290 nan 0.000 0.550 158 N N 1.129 119.862 118.700 0.055 0.000 2.482 158 N HA 0.299 5.041 4.740 0.003 0.000 0.260 158 N C 0.615 176.147 175.510 0.036 0.000 1.236 158 N CA 0.001 53.085 53.050 0.056 0.000 0.938 158 N CB 0.716 39.245 38.487 0.070 0.000 1.128 158 N HN 0.159 nan 8.380 nan 0.000 0.448 159 T N -1.727 112.845 114.554 0.030 0.000 2.748 159 T HA 0.047 4.399 4.350 0.003 0.000 0.304 159 T C 1.558 176.275 174.700 0.028 0.000 1.041 159 T CA -0.877 61.234 62.100 0.019 0.000 1.033 159 T CB 0.666 69.543 68.868 0.015 0.000 0.995 159 T HN 0.127 nan 8.240 nan 0.000 0.536 160 V N 1.474 121.399 119.914 0.019 0.000 2.343 160 V HA -0.184 3.938 4.120 0.003 0.000 0.247 160 V C 2.995 179.113 176.094 0.040 0.000 1.051 160 V CA 2.418 64.736 62.300 0.030 0.000 1.036 160 V CB -1.457 30.373 31.823 0.013 0.000 0.654 160 V HN 1.101 nan 8.190 nan 0.000 0.451 161 T N 0.476 115.049 114.554 0.031 0.000 2.720 161 T HA -0.211 4.141 4.350 0.003 0.000 0.268 161 T C 2.069 176.794 174.700 0.042 0.000 1.037 161 T CA 1.736 63.856 62.100 0.034 0.000 1.144 161 T CB -0.453 68.429 68.868 0.024 0.000 0.864 161 T HN 0.590 nan 8.240 nan 0.000 0.444 162 A N 1.096 123.940 122.820 0.041 0.000 1.877 162 A HA -0.033 4.288 4.320 0.003 0.000 0.216 162 A C 2.299 179.922 177.584 0.064 0.000 1.186 162 A CA 1.288 53.352 52.037 0.045 0.000 0.620 162 A CB -0.783 18.242 19.000 0.042 0.000 0.822 162 A HN 0.529 nan 8.150 nan 0.000 0.443 163 I N -0.287 120.328 120.570 0.076 0.000 2.142 163 I HA -0.275 3.897 4.170 0.003 0.000 0.240 163 I C 2.400 178.584 176.117 0.111 0.000 1.078 163 I CA 1.289 62.652 61.300 0.104 0.000 1.343 163 I CB -0.434 37.630 38.000 0.108 0.000 1.046 163 I HN 0.286 nan 8.210 nan 0.000 0.405 164 L N 0.192 121.473 121.223 0.096 0.000 2.083 164 L HA -0.237 4.105 4.340 0.003 0.000 0.209 164 L C 2.126 179.054 176.870 0.096 0.000 1.083 164 L CA 1.309 56.210 54.840 0.101 0.000 0.752 164 L CB -0.761 41.348 42.059 0.083 0.000 0.899 164 L HN 0.238 nan 8.230 nan 0.000 0.433 165 D N -0.223 120.221 120.400 0.074 0.000 2.092 165 D HA -0.207 4.435 4.640 0.003 0.000 0.193 165 D C 2.249 178.592 176.300 0.073 0.000 0.994 165 D CA 1.085 55.121 54.000 0.060 0.000 0.828 165 D CB -0.045 40.779 40.800 0.040 0.000 0.963 165 D HN 0.030 nan 8.370 nan 0.000 0.450 166 R N 0.001 120.551 120.500 0.083 0.000 2.073 166 R HA -0.037 4.304 4.340 0.003 0.000 0.234 166 R C 2.005 178.399 176.300 0.157 0.000 1.134 166 R CA 1.258 57.415 56.100 0.095 0.000 0.952 166 R CB -0.355 29.999 30.300 0.090 0.000 0.850 166 R HN 0.096 nan 8.270 nan 0.000 0.433 167 M N -0.596 119.126 119.600 0.204 0.000 2.175 167 M HA 0.068 4.550 4.480 0.003 0.000 0.264 167 M C 2.198 178.689 176.300 0.319 0.000 1.063 167 M CA 1.729 57.224 55.300 0.325 0.000 1.119 167 M CB -1.383 31.388 32.600 0.285 0.000 1.377 167 M HN 0.407 nan 8.290 nan 0.000 0.415 168 G N 0.154 109.072 108.800 0.196 0.000 2.418 168 G HA2 -0.269 3.693 3.960 0.003 0.000 0.217 168 G HA3 -0.269 3.693 3.960 0.003 0.000 0.217 168 G C 1.245 176.196 174.900 0.085 0.000 1.158 168 G CA 1.393 46.573 45.100 0.133 0.000 0.771 168 G HN 0.485 nan 8.290 nan 0.000 0.545 169 D N 0.815 121.261 120.400 0.078 0.000 2.144 169 D HA 0.075 4.717 4.640 0.003 0.000 0.200 169 D C 2.602 178.931 176.300 0.048 0.000 0.978 169 D CA 1.302 55.322 54.000 0.033 0.000 0.833 169 D CB -0.373 40.432 40.800 0.007 0.000 0.961 169 D HN 0.225 nan 8.370 nan 0.000 0.470 170 A N -0.766 122.132 122.820 0.130 0.000 2.015 170 A HA 0.310 4.632 4.320 0.003 0.000 0.219 170 A C 1.976 179.560 177.584 0.001 0.000 1.163 170 A CA 1.643 53.801 52.037 0.201 0.000 0.646 170 A CB -0.406 18.822 19.000 0.379 0.000 0.806 170 A HN 0.592 nan 8.150 nan 0.000 0.448 171 G N -3.251 105.476 108.800 -0.121 0.000 2.321 171 G HA2 -0.026 3.936 3.960 0.003 0.000 0.174 171 G HA3 -0.026 3.936 3.960 0.003 0.000 0.174 171 G C -0.171 174.479 174.900 -0.416 0.000 1.008 171 G CA -0.292 44.630 45.100 -0.295 0.000 0.739 171 G HN 0.263 nan 8.290 nan 0.000 0.502 172 F N 2.679 122.679 119.950 0.083 0.000 2.421 172 F HA 0.673 5.202 4.527 0.003 0.000 0.337 172 F C 1.093 176.930 175.800 0.063 0.000 1.105 172 F CA -0.434 57.608 58.000 0.069 0.000 1.049 172 F CB 1.780 40.827 39.000 0.078 0.000 1.139 172 F HN 0.178 nan 8.300 nan 0.000 0.479 173 S N 2.396 118.228 115.700 0.220 0.000 2.603 173 S HA 0.300 4.772 4.470 0.003 0.000 0.268 173 S C -1.981 172.711 174.600 0.154 0.000 1.317 173 S CA -1.057 57.230 58.200 0.145 0.000 1.012 173 S CB 1.291 64.553 63.200 0.104 0.000 0.926 173 S HN 0.387 nan 8.310 nan 0.000 0.539 174 P HA -0.134 nan 4.420 nan 0.000 0.216 174 P C 0.732 178.103 177.300 0.119 0.000 1.154 174 P CA 1.442 64.613 63.100 0.118 0.000 0.865 174 P CB -0.076 31.682 31.700 0.097 0.000 0.789 175 D N -0.536 119.925 120.400 0.102 0.000 2.104 175 D HA -0.164 4.478 4.640 0.003 0.000 0.194 175 D C 1.847 178.199 176.300 0.085 0.000 0.994 175 D CA 1.161 55.213 54.000 0.087 0.000 0.830 175 D CB -0.552 40.287 40.800 0.066 0.000 0.959 175 D HN 0.356 nan 8.370 nan 0.000 0.452 176 E N -0.028 120.238 120.200 0.110 0.000 2.274 176 E HA -0.070 4.282 4.350 0.003 0.000 0.194 176 E C 2.186 178.799 176.600 0.021 0.000 0.996 176 E CA 0.199 56.660 56.400 0.102 0.000 0.840 176 E CB 0.270 30.110 29.700 0.235 0.000 0.772 176 E HN 0.106 nan 8.360 nan 0.000 0.491 177 V N 0.851 120.797 119.914 0.052 0.000 2.307 177 V HA -0.222 3.900 4.120 0.003 0.000 0.245 177 V C 2.305 178.417 176.094 0.031 0.000 1.045 177 V CA 1.270 63.571 62.300 0.001 0.000 1.024 177 V CB -0.298 31.574 31.823 0.082 0.000 0.651 177 V HN 0.138 nan 8.190 nan 0.000 0.449 178 V N 0.353 120.334 119.914 0.111 0.000 2.343 178 V HA -0.249 3.873 4.120 0.003 0.000 0.247 178 V C 2.268 178.399 176.094 0.061 0.000 1.051 178 V CA 2.135 64.519 62.300 0.140 0.000 1.036 178 V CB -0.736 31.204 31.823 0.196 0.000 0.654 178 V HN 0.560 nan 8.190 nan 0.000 0.451 179 D N -0.121 120.303 120.400 0.041 0.000 2.117 179 D HA -0.134 4.508 4.640 0.003 0.000 0.197 179 D C 1.957 178.336 176.300 0.131 0.000 0.987 179 D CA 0.929 54.969 54.000 0.067 0.000 0.829 179 D CB -0.296 40.532 40.800 0.047 0.000 0.961 179 D HN 0.265 nan 8.370 nan 0.000 0.460 180 L N 0.555 121.776 121.223 -0.005 0.000 2.131 180 L HA -0.100 4.241 4.340 0.003 0.000 0.210 180 L C 1.827 178.664 176.870 -0.054 0.000 1.092 180 L CA 0.893 55.688 54.840 -0.075 0.000 0.759 180 L CB -0.431 41.430 42.059 -0.331 0.000 0.903 180 L HN 0.049 nan 8.230 nan 0.000 0.435 181 L N -0.594 120.548 121.223 -0.135 0.000 2.622 181 L HA 0.024 4.366 4.340 0.003 0.000 0.233 181 L C 2.393 179.053 176.870 -0.349 0.000 1.156 181 L CA 1.243 55.894 54.840 -0.315 0.000 0.866 181 L CB -1.658 40.253 42.059 -0.247 0.000 0.980 181 L HN 0.288 nan 8.230 nan 0.000 0.448 182 A N -0.574 122.204 122.820 -0.069 0.000 2.070 182 A HA -0.117 4.205 4.320 0.003 0.000 0.220 182 A C 2.436 179.846 177.584 -0.291 0.000 1.159 182 A CA 1.299 53.243 52.037 -0.154 0.000 0.656 182 A CB -0.422 18.553 19.000 -0.042 0.000 0.800 182 A HN 0.400 nan 8.150 nan 0.000 0.453 183 A N -1.201 121.501 122.820 -0.196 0.000 2.125 183 A HA -0.168 4.153 4.320 0.003 0.000 0.219 183 A C 1.690 179.186 177.584 -0.146 0.000 1.156 183 A CA 1.245 53.219 52.037 -0.106 0.000 0.671 183 A CB -0.978 18.038 19.000 0.026 0.000 0.794 183 A HN 0.771 nan 8.150 nan 0.000 0.459 184 H N -1.312 117.384 119.070 -0.624 0.000 2.556 184 H HA 0.055 4.613 4.556 0.003 0.000 0.268 184 H C 1.920 176.784 175.328 -0.773 0.000 0.996 184 H CA 0.417 55.984 56.048 -0.801 0.000 1.157 184 H CB 0.297 29.303 29.762 -1.261 0.000 1.355 184 H HN 0.553 nan 8.280 nan 0.000 0.597 185 S N 0.469 115.895 115.700 -0.455 0.000 2.489 185 S HA -0.022 4.450 4.470 0.003 0.000 0.228 185 S C 0.666 175.209 174.600 -0.095 0.000 0.995 185 S CA 0.232 58.296 58.200 -0.226 0.000 0.934 185 S CB 0.151 63.170 63.200 -0.300 0.000 0.771 185 S HN 0.131 nan 8.310 nan 0.000 0.522 186 L N 1.994 123.172 121.223 -0.074 0.000 2.679 186 L HA 0.673 5.015 4.340 0.003 0.000 0.238 186 L C -0.190 176.630 176.870 -0.083 0.000 1.330 186 L CA -0.202 54.616 54.840 -0.037 0.000 0.935 186 L CB 0.085 42.147 42.059 0.005 0.000 1.243 186 L HN 0.207 nan 8.230 nan 0.000 0.484 187 A N 0.217 122.969 122.820 -0.113 0.000 2.606 187 A HA 0.952 5.274 4.320 0.003 0.000 0.293 187 A C -0.529 176.958 177.584 -0.163 0.000 1.082 187 A CA 0.053 51.991 52.037 -0.166 0.000 0.685 187 A CB 1.864 20.692 19.000 -0.287 0.000 1.284 187 A HN 0.335 nan 8.150 nan 0.000 0.408 188 S N -0.354 115.225 115.700 -0.202 0.000 2.752 188 S HA 0.784 5.256 4.470 0.003 0.000 0.284 188 S C -1.167 173.259 174.600 -0.291 0.000 1.189 188 S CA -0.437 57.632 58.200 -0.218 0.000 0.835 188 S CB 1.413 64.485 63.200 -0.213 0.000 1.192 188 S HN 1.780 nan 8.310 nan 0.000 0.506 189 Q N -0.582 118.997 119.800 -0.367 0.000 2.397 189 Q HA 0.743 5.085 4.340 0.003 0.000 0.275 189 Q C -0.569 175.204 176.000 -0.378 0.000 1.090 189 Q CA -0.697 54.856 55.803 -0.415 0.000 0.809 189 Q CB 1.847 30.140 28.738 -0.742 0.000 1.362 189 Q HN 0.733 nan 8.270 nan 0.000 0.431 190 E N 1.150 121.190 120.200 -0.266 0.000 2.467 190 E HA 0.194 4.546 4.350 0.003 0.000 0.213 190 E C 0.591 177.194 176.600 0.007 0.000 0.823 190 E CA 0.465 56.755 56.400 -0.183 0.000 1.233 190 E CB 0.994 30.590 29.700 -0.173 0.000 1.233 190 E HN 0.852 nan 8.360 nan 0.000 0.585 191 G N 0.331 109.121 108.800 -0.018 0.000 3.324 191 G HA2 0.089 4.051 3.960 0.003 0.000 0.251 191 G HA3 0.089 4.051 3.960 0.003 0.000 0.251 191 G C 0.987 175.923 174.900 0.061 0.000 1.072 191 G CA -0.107 45.020 45.100 0.045 0.000 0.787 191 G HN -0.045 nan 8.290 nan 0.000 0.537 192 L N -0.011 121.211 121.223 -0.002 0.000 2.298 192 L HA 0.368 4.710 4.340 0.003 0.000 0.209 192 L C 0.688 177.655 176.870 0.162 0.000 1.084 192 L CA 0.630 55.534 54.840 0.108 0.000 0.816 192 L CB 0.002 42.047 42.059 -0.023 0.000 0.967 192 L HN 0.316 nan 8.230 nan 0.000 0.460 193 N N -1.514 117.236 118.700 0.083 0.000 2.701 193 N HA 0.024 4.766 4.740 0.003 0.000 0.258 193 N C 0.697 176.276 175.510 0.116 0.000 1.262 193 N CA 0.461 53.611 53.050 0.166 0.000 0.780 193 N CB 0.807 39.483 38.487 0.314 0.000 1.380 193 N HN -0.029 nan 8.380 nan 0.000 0.548 194 S N 1.195 116.965 115.700 0.117 0.000 2.474 194 S HA -0.107 4.364 4.470 0.003 0.000 0.235 194 S C 1.890 176.572 174.600 0.136 0.000 0.997 194 S CA 0.767 59.049 58.200 0.137 0.000 0.949 194 S CB -0.014 63.250 63.200 0.108 0.000 0.766 194 S HN 0.572 nan 8.310 nan 0.000 0.517 195 A N 2.045 124.935 122.820 0.116 0.000 2.067 195 A HA 0.238 4.560 4.320 0.003 0.000 0.219 195 A C 1.455 179.113 177.584 0.123 0.000 1.158 195 A CA 0.895 52.993 52.037 0.101 0.000 0.661 195 A CB -0.713 18.341 19.000 0.089 0.000 0.801 195 A HN 0.864 nan 8.150 nan 0.000 0.452 196 I N -4.401 116.256 120.570 0.145 0.000 2.905 196 I HA 0.452 4.624 4.170 0.003 0.000 0.297 196 I C -0.303 175.896 176.117 0.136 0.000 1.358 196 I CA -0.962 60.425 61.300 0.144 0.000 0.975 196 I CB 0.114 38.205 38.000 0.153 0.000 1.857 196 I HN 0.031 nan 8.210 nan 0.000 0.612 197 F N 4.433 124.388 119.950 0.009 0.000 2.608 197 F HA 0.254 4.782 4.527 0.002 0.000 0.380 197 F C 1.479 177.269 175.800 -0.016 0.000 1.083 197 F CA 0.451 58.442 58.000 -0.014 0.000 1.266 197 F CB 0.244 39.239 39.000 -0.008 0.000 1.076 197 F HN 0.511 nan 8.300 nan 0.000 0.574 198 R N 1.937 122.121 120.500 -0.527 0.000 3.651 198 R HA -0.184 4.157 4.340 0.003 0.000 0.292 198 R C -0.284 175.912 176.300 -0.174 0.000 1.161 198 R CA 0.658 56.494 56.100 -0.440 0.000 0.787 198 R CB -2.184 27.852 30.300 -0.441 0.000 1.249 198 R HN 0.719 nan 8.270 nan 0.000 0.476 199 S N 0.316 115.951 115.700 -0.108 0.000 2.498 199 S HA 0.334 4.806 4.470 0.003 0.000 0.281 199 S C -1.951 172.646 174.600 -0.005 0.000 1.265 199 S CA -1.260 56.943 58.200 0.004 0.000 1.071 199 S CB 1.069 64.329 63.200 0.099 0.000 0.894 199 S HN -0.041 nan 8.310 nan 0.000 0.491 200 P HA 0.131 nan 4.420 nan 0.000 0.269 200 P C 0.322 177.671 177.300 0.082 0.000 1.215 200 P CA -0.541 62.574 63.100 0.024 0.000 0.780 200 P CB 0.386 32.113 31.700 0.045 0.000 0.898 201 L N 0.703 121.961 121.223 0.057 0.000 2.529 201 L HA 0.182 4.523 4.340 0.003 0.000 0.223 201 L C 0.813 177.812 176.870 0.216 0.000 1.113 201 L CA 1.414 56.337 54.840 0.139 0.000 0.861 201 L CB -1.050 41.035 42.059 0.043 0.000 1.012 201 L HN 0.479 nan 8.230 nan 0.000 0.461 202 D N -3.857 116.647 120.400 0.174 0.000 2.610 202 D HA 0.120 4.762 4.640 0.003 0.000 0.271 202 D C 0.548 176.952 176.300 0.173 0.000 1.174 202 D CA 0.102 54.225 54.000 0.205 0.000 0.949 202 D CB 0.662 41.596 40.800 0.224 0.000 1.430 202 D HN -0.145 nan 8.370 nan 0.000 0.467 203 S N -1.632 114.183 115.700 0.191 0.000 2.650 203 S HA 0.116 4.587 4.470 0.003 0.000 0.219 203 S C 0.525 175.162 174.600 0.062 0.000 0.960 203 S CA 0.446 58.726 58.200 0.133 0.000 0.925 203 S CB -1.083 62.180 63.200 0.106 0.000 0.775 203 S HN 0.706 nan 8.310 nan 0.000 0.525 204 T N -1.016 113.572 114.554 0.056 0.000 3.542 204 T HA 0.407 4.759 4.350 0.003 0.000 0.276 204 T C -2.211 172.500 174.700 0.017 0.000 1.412 204 T CA -1.251 60.865 62.100 0.027 0.000 1.664 204 T CB 1.370 70.249 68.868 0.020 0.000 0.863 204 T HN 0.028 nan 8.240 nan 0.000 0.661 205 P HA -0.020 nan 4.420 nan 0.000 0.239 205 P C 0.662 177.954 177.300 -0.013 0.000 1.184 205 P CA 0.663 63.758 63.100 -0.009 0.000 0.760 205 P CB 0.283 31.972 31.700 -0.019 0.000 0.884 206 Q N -0.648 119.149 119.800 -0.005 0.000 2.194 206 Q HA 0.215 4.557 4.340 0.003 0.000 0.214 206 Q C -0.320 175.684 176.000 0.006 0.000 0.838 206 Q CA 0.006 55.804 55.803 -0.008 0.000 0.972 206 Q CB 1.272 30.003 28.738 -0.013 0.000 1.131 206 Q HN 0.076 nan 8.270 nan 0.000 0.498 207 V N 1.139 121.064 119.914 0.019 0.000 2.531 207 V HA 0.264 4.385 4.120 0.003 0.000 0.301 207 V C -0.978 175.151 176.094 0.059 0.000 1.034 207 V CA -0.820 61.501 62.300 0.034 0.000 0.865 207 V CB 1.486 33.317 31.823 0.014 0.000 0.995 207 V HN 0.140 nan 8.190 nan 0.000 0.424 208 F N 6.814 126.719 119.950 -0.074 0.000 2.405 208 F HA 0.571 5.099 4.527 0.003 0.000 0.358 208 F C 0.081 175.842 175.800 -0.066 0.000 1.151 208 F CA -0.366 57.572 58.000 -0.103 0.000 1.161 208 F CB -0.046 38.871 39.000 -0.138 0.000 1.245 208 F HN 0.757 nan 8.300 nan 0.000 0.545 209 D N 1.561 121.739 120.400 -0.370 0.000 2.664 209 D HA 0.164 4.806 4.640 0.003 0.000 0.292 209 D C 0.306 176.459 176.300 -0.245 0.000 1.214 209 D CA -0.691 53.156 54.000 -0.255 0.000 0.932 209 D CB 1.031 41.775 40.800 -0.093 0.000 1.420 209 D HN 0.091 nan 8.370 nan 0.000 0.471 210 T N -0.445 114.040 114.554 -0.115 0.000 3.035 210 T HA -0.096 4.256 4.350 0.003 0.000 0.268 210 T C 1.399 176.152 174.700 0.090 0.000 1.109 210 T CA 0.981 63.084 62.100 0.005 0.000 1.119 210 T CB -0.177 68.663 68.868 -0.046 0.000 0.900 210 T HN 0.259 nan 8.240 nan 0.000 0.503 211 Q N 0.363 120.196 119.800 0.056 0.000 2.242 211 Q HA -0.164 4.178 4.340 0.003 0.000 0.211 211 Q C 1.863 177.929 176.000 0.111 0.000 0.992 211 Q CA 1.350 57.207 55.803 0.090 0.000 0.889 211 Q CB -0.700 28.090 28.738 0.086 0.000 0.913 211 Q HN 0.661 nan 8.270 nan 0.000 0.422 212 F N 0.150 120.069 119.950 -0.052 0.000 2.134 212 F HA -0.243 4.286 4.527 0.003 0.000 0.299 212 F C 1.759 177.511 175.800 -0.080 0.000 1.097 212 F CA 1.245 59.172 58.000 -0.121 0.000 1.264 212 F CB -0.493 38.320 39.000 -0.311 0.000 1.001 212 F HN -0.009 nan 8.300 nan 0.000 0.479 213 Y N 0.240 120.352 120.300 -0.312 0.000 2.242 213 Y HA -0.117 4.435 4.550 0.003 0.000 0.291 213 Y C 2.400 178.301 175.900 0.002 0.000 1.137 213 Y CA 1.660 59.572 58.100 -0.315 0.000 1.181 213 Y CB -0.620 37.624 38.460 -0.361 0.000 0.989 213 Y HN 0.078 nan 8.280 nan 0.000 0.527 214 I N -0.269 120.394 120.570 0.156 0.000 2.286 214 I HA -0.223 3.949 4.170 0.003 0.000 0.245 214 I C 1.889 178.071 176.117 0.108 0.000 1.104 214 I CA 1.457 62.870 61.300 0.188 0.000 1.397 214 I CB -0.271 37.831 38.000 0.171 0.000 1.072 214 I HN 0.196 nan 8.210 nan 0.000 0.417 215 E N 0.194 120.419 120.200 0.040 0.000 2.285 215 E HA -0.134 4.218 4.350 0.003 0.000 0.194 215 E C 2.016 178.551 176.600 -0.108 0.000 0.997 215 E CA 1.554 57.943 56.400 -0.018 0.000 0.845 215 E CB -0.017 29.704 29.700 0.036 0.000 0.782 215 E HN 0.568 nan 8.360 nan 0.000 0.491 216 T N -0.493 113.978 114.554 -0.137 0.000 3.035 216 T HA -0.041 4.310 4.350 0.003 0.000 0.268 216 T C 1.641 176.253 174.700 -0.146 0.000 1.109 216 T CA 0.265 62.270 62.100 -0.159 0.000 1.119 216 T CB 0.048 68.790 68.868 -0.209 0.000 0.900 216 T HN -0.022 nan 8.240 nan 0.000 0.503 217 L N 0.149 121.330 121.223 -0.069 0.000 2.492 217 L HA 0.356 4.697 4.340 0.003 0.000 0.223 217 L C 0.595 177.399 176.870 -0.110 0.000 1.132 217 L CA 0.290 55.084 54.840 -0.076 0.000 0.850 217 L CB -0.891 41.201 42.059 0.056 0.000 0.966 217 L HN 0.258 nan 8.230 nan 0.000 0.454 218 L N 0.090 121.245 121.223 -0.112 0.000 2.453 218 L HA 0.090 4.432 4.340 0.003 0.000 0.261 218 L C 0.738 177.523 176.870 -0.142 0.000 1.179 218 L CA 0.083 54.847 54.840 -0.126 0.000 0.813 218 L CB 0.009 41.993 42.059 -0.125 0.000 1.110 218 L HN 0.127 nan 8.230 nan 0.000 0.466 219 K N 1.022 121.347 120.400 -0.125 0.000 2.451 219 K HA 0.202 4.524 4.320 0.003 0.000 0.280 219 K C 0.478 177.000 176.600 -0.129 0.000 1.020 219 K CA -0.085 56.132 56.287 -0.117 0.000 1.008 219 K CB 0.079 32.524 32.500 -0.093 0.000 0.917 219 K HN 0.800 nan 8.250 nan 0.000 0.478 220 G N 1.862 110.584 108.800 -0.130 0.000 2.356 220 G HA2 0.067 4.029 3.960 0.003 0.000 0.273 220 G HA3 0.067 4.029 3.960 0.003 0.000 0.273 220 G C 0.254 175.090 174.900 -0.107 0.000 1.213 220 G CA -0.242 44.776 45.100 -0.137 0.000 0.955 220 G HN 0.611 nan 8.290 nan 0.000 0.454 221 T N 1.086 115.577 114.554 -0.106 0.000 3.010 221 T HA 0.177 4.529 4.350 0.003 0.000 0.252 221 T C 0.939 175.605 174.700 -0.056 0.000 0.963 221 T CA 0.645 62.703 62.100 -0.071 0.000 0.952 221 T CB 0.380 69.212 68.868 -0.061 0.000 1.182 221 T HN 0.485 nan 8.240 nan 0.000 0.495 222 T N 2.119 116.632 114.554 -0.067 0.000 2.856 222 T HA 0.485 4.837 4.350 0.003 0.000 0.283 222 T C -0.871 173.796 174.700 -0.055 0.000 1.008 222 T CA -0.554 61.521 62.100 -0.042 0.000 0.997 222 T CB 2.447 71.306 68.868 -0.015 0.000 0.992 222 T HN 0.062 nan 8.240 nan 0.000 0.454 223 Q N 3.668 123.447 119.800 -0.035 0.000 2.360 223 Q HA 0.246 4.588 4.340 0.003 0.000 0.254 223 Q C -1.471 174.523 176.000 -0.011 0.000 0.975 223 Q CA -2.245 53.535 55.803 -0.039 0.000 0.912 223 Q CB 1.083 29.806 28.738 -0.025 0.000 1.212 223 Q HN 0.344 nan 8.270 nan 0.000 0.452 224 P HA 0.003 nan 4.420 nan 0.000 0.221 224 P C 0.239 177.575 177.300 0.060 0.000 1.150 224 P CA 0.587 63.709 63.100 0.038 0.000 0.800 224 P CB 0.448 32.180 31.700 0.053 0.000 0.787 225 G N 0.159 108.996 108.800 0.062 0.000 2.788 225 G HA2 0.423 4.385 3.960 0.003 0.000 0.293 225 G HA3 0.423 4.385 3.960 0.003 0.000 0.293 225 G C -1.983 172.949 174.900 0.053 0.000 1.305 225 G CA -1.199 43.945 45.100 0.073 0.000 1.005 225 G HN -0.207 nan 8.290 nan 0.000 0.496 226 P HA -0.053 nan 4.420 nan 0.000 0.217 226 P C 0.592 177.914 177.300 0.037 0.000 1.148 226 P CA 1.326 64.450 63.100 0.041 0.000 0.828 226 P CB 0.167 31.891 31.700 0.041 0.000 0.783 227 S N -1.695 114.033 115.700 0.047 0.000 2.671 227 S HA 0.552 5.024 4.470 0.003 0.000 0.277 227 S C -0.751 173.881 174.600 0.053 0.000 1.165 227 S CA -1.066 57.160 58.200 0.044 0.000 0.822 227 S CB 1.044 64.274 63.200 0.050 0.000 1.150 227 S HN -0.219 nan 8.310 nan 0.000 0.479 228 L N 1.389 122.640 121.223 0.046 0.000 2.357 228 L HA 0.697 5.039 4.340 0.003 0.000 0.273 228 L C 1.055 177.984 176.870 0.099 0.000 1.080 228 L CA 0.165 55.032 54.840 0.046 0.000 0.803 228 L CB 0.871 42.933 42.059 0.005 0.000 1.174 228 L HN 1.113 nan 8.230 nan 0.000 0.443 229 G N 0.686 109.576 108.800 0.151 0.000 2.671 229 G HA2 0.307 4.269 3.960 0.003 0.000 0.275 229 G HA3 0.307 4.269 3.960 0.003 0.000 0.275 229 G C -0.923 174.128 174.900 0.251 0.000 1.368 229 G CA -0.451 44.787 45.100 0.230 0.000 1.044 229 G HN 0.319 nan 8.290 nan 0.000 0.543 230 F N 1.325 121.362 119.950 0.145 0.000 2.541 230 F HA 0.386 4.914 4.527 0.002 0.000 0.378 230 F C 1.099 177.000 175.800 0.168 0.000 1.068 230 F CA -0.089 57.985 58.000 0.123 0.000 1.199 230 F CB 0.283 39.344 39.000 0.101 0.000 1.091 230 F HN 1.106 nan 8.300 nan 0.000 0.555 231 A N 3.814 126.287 122.820 -0.578 0.000 2.783 231 A HA -0.294 4.027 4.320 0.003 0.000 0.292 231 A C 0.488 177.972 177.584 -0.168 0.000 1.495 231 A CA 1.155 52.896 52.037 -0.493 0.000 0.787 231 A CB -2.387 16.161 19.000 -0.754 0.000 1.017 231 A HN 0.858 nan 8.150 nan 0.000 0.516 232 E N 0.051 120.183 120.200 -0.114 0.000 2.231 232 E HA 0.509 4.861 4.350 0.003 0.000 0.277 232 E C 0.051 176.494 176.600 -0.261 0.000 0.999 232 E CA -0.657 55.584 56.400 -0.264 0.000 0.827 232 E CB 0.613 30.178 29.700 -0.224 0.000 1.101 232 E HN 0.432 nan 8.360 nan 0.000 0.393 233 E N 2.250 122.247 120.200 -0.339 0.000 2.299 233 E HA 0.278 4.630 4.350 0.003 0.000 0.260 233 E C -0.703 175.745 176.600 -0.255 0.000 0.944 233 E CA -0.981 55.276 56.400 -0.239 0.000 0.815 233 E CB 1.134 30.714 29.700 -0.199 0.000 1.252 233 E HN 0.393 nan 8.360 nan 0.000 0.418 234 L N 1.209 122.321 121.223 -0.184 0.000 2.456 234 L HA 0.103 4.445 4.340 0.003 0.000 0.272 234 L C 0.826 177.581 176.870 -0.192 0.000 1.189 234 L CA 0.507 55.247 54.840 -0.167 0.000 0.846 234 L CB 0.386 42.372 42.059 -0.121 0.000 1.111 234 L HN 0.563 nan 8.230 nan 0.000 0.475 235 S N 4.049 119.633 115.700 -0.192 0.000 2.747 235 S HA 0.639 5.111 4.470 0.003 0.000 0.300 235 S C -2.054 172.385 174.600 -0.269 0.000 1.121 235 S CA -1.065 56.997 58.200 -0.231 0.000 0.995 235 S CB 1.672 64.746 63.200 -0.211 0.000 1.113 235 S HN 0.540 nan 8.310 nan 0.000 0.547 236 P HA 0.218 nan 4.420 nan 0.000 0.231 236 P C -0.437 176.611 177.300 -0.420 0.000 1.168 236 P CA 0.597 63.383 63.100 -0.525 0.000 0.779 236 P CB -0.392 30.843 31.700 -0.775 0.000 0.844 237 F N -4.258 115.686 119.950 -0.011 0.000 2.744 237 F HA 0.555 5.083 4.527 0.002 0.000 0.311 237 F C -3.144 172.659 175.800 0.005 0.000 1.144 237 F CA -3.662 54.336 58.000 -0.003 0.000 0.938 237 F CB -0.757 38.244 39.000 0.002 0.000 1.292 237 F HN -0.446 nan 8.300 nan 0.000 0.444 238 P HA 0.194 nan 4.420 nan 0.000 0.259 238 P C 0.852 178.257 177.300 0.175 0.000 1.163 238 P CA 2.523 65.715 63.100 0.155 0.000 0.760 238 P CB 0.291 32.055 31.700 0.107 0.000 0.762 239 G N 1.853 110.734 108.800 0.135 0.000 2.225 239 G HA2 -0.280 3.682 3.960 0.003 0.000 0.254 239 G HA3 -0.280 3.682 3.960 0.003 0.000 0.254 239 G C 0.188 175.185 174.900 0.161 0.000 0.988 239 G CA 0.153 45.334 45.100 0.135 0.000 0.625 239 G HN 0.630 nan 8.290 nan 0.000 0.527 240 E N -0.260 120.049 120.200 0.182 0.000 2.266 240 E HA 0.629 4.981 4.350 0.003 0.000 0.277 240 E C -0.865 175.810 176.600 0.124 0.000 1.018 240 E CA -1.081 55.416 56.400 0.161 0.000 0.840 240 E CB 0.572 30.349 29.700 0.130 0.000 1.082 240 E HN 0.201 nan 8.360 nan 0.000 0.395 241 F N 3.622 123.576 119.950 0.007 0.000 2.450 241 F HA 0.433 4.962 4.527 0.003 0.000 0.332 241 F C -0.576 175.217 175.800 -0.011 0.000 1.093 241 F CA -0.812 57.184 58.000 -0.007 0.000 1.003 241 F CB 1.163 40.158 39.000 -0.008 0.000 1.151 241 F HN 0.373 nan 8.300 nan 0.000 0.474 242 R N 8.325 128.569 120.500 -0.427 0.000 2.409 242 R HA 0.459 4.800 4.340 0.003 0.000 0.313 242 R C -0.927 175.183 176.300 -0.316 0.000 0.953 242 R CA -0.824 55.146 56.100 -0.216 0.000 0.849 242 R CB 1.101 31.270 30.300 -0.218 0.000 1.171 242 R HN 0.904 nan 8.270 nan 0.000 0.458 243 M N 2.752 122.393 119.600 0.068 0.000 2.314 243 M HA 0.327 4.808 4.480 0.003 0.000 0.342 243 M C 0.810 177.122 176.300 0.020 0.000 1.171 243 M CA -0.424 54.946 55.300 0.118 0.000 1.098 243 M CB 1.839 34.637 32.600 0.329 0.000 1.559 243 M HN 0.611 nan 8.290 nan 0.000 0.459 244 R N 1.384 121.858 120.500 -0.043 0.000 2.094 244 R HA -0.155 4.186 4.340 0.003 0.000 0.239 244 R C 2.273 178.556 176.300 -0.028 0.000 1.137 244 R CA 2.804 58.862 56.100 -0.069 0.000 0.943 244 R CB -0.311 29.925 30.300 -0.106 0.000 0.850 244 R HN 1.044 nan 8.270 nan 0.000 0.433 245 S N 0.412 116.125 115.700 0.023 0.000 2.383 245 S HA -0.158 4.314 4.470 0.003 0.000 0.229 245 S C 1.436 176.070 174.600 0.057 0.000 1.030 245 S CA 1.556 59.785 58.200 0.049 0.000 1.002 245 S CB -0.340 62.921 63.200 0.102 0.000 0.829 245 S HN 0.323 nan 8.310 nan 0.000 0.467 246 D N 2.397 122.881 120.400 0.139 0.000 2.144 246 D HA 0.085 4.726 4.640 0.003 0.000 0.200 246 D C 2.296 178.519 176.300 -0.128 0.000 0.978 246 D CA 1.402 55.510 54.000 0.179 0.000 0.833 246 D CB -0.700 40.365 40.800 0.443 0.000 0.961 246 D HN 0.564 nan 8.370 nan 0.000 0.470 247 A N 0.574 123.323 122.820 -0.120 0.000 1.898 247 A HA -0.126 4.196 4.320 0.003 0.000 0.216 247 A C 2.121 179.548 177.584 -0.261 0.000 1.181 247 A CA 0.870 52.781 52.037 -0.212 0.000 0.620 247 A CB -0.608 18.300 19.000 -0.154 0.000 0.819 247 A HN 0.123 nan 8.150 nan 0.000 0.442 248 L N -0.343 120.768 121.223 -0.186 0.000 2.017 248 L HA -0.107 4.235 4.340 0.003 0.000 0.208 248 L C 2.481 179.220 176.870 -0.219 0.000 1.073 248 L CA 1.486 56.227 54.840 -0.164 0.000 0.745 248 L CB -0.867 41.136 42.059 -0.093 0.000 0.894 248 L HN 0.373 nan 8.230 nan 0.000 0.432 249 L N -1.273 119.795 121.223 -0.259 0.000 2.131 249 L HA -0.190 4.152 4.340 0.003 0.000 0.210 249 L C 2.541 179.029 176.870 -0.636 0.000 1.092 249 L CA 1.059 55.726 54.840 -0.288 0.000 0.759 249 L CB -0.690 41.304 42.059 -0.108 0.000 0.903 249 L HN 0.273 nan 8.230 nan 0.000 0.435 250 A N 0.040 122.171 122.820 -1.149 0.000 1.969 250 A HA -0.150 4.172 4.320 0.003 0.000 0.218 250 A C 2.325 179.574 177.584 -0.557 0.000 1.169 250 A CA 1.335 52.519 52.037 -1.422 0.000 0.635 250 A CB -0.281 17.869 19.000 -1.416 0.000 0.810 250 A HN 0.343 nan 8.150 nan 0.000 0.445 251 R N -0.544 119.730 120.500 -0.376 0.000 2.265 251 R HA 0.093 4.435 4.340 0.003 0.000 0.194 251 R C 0.236 176.460 176.300 -0.126 0.000 0.931 251 R CA 0.133 56.111 56.100 -0.203 0.000 1.032 251 R CB 0.179 30.372 30.300 -0.178 0.000 0.980 251 R HN 0.500 nan 8.270 nan 0.000 0.497 252 D N 0.376 120.705 120.400 -0.117 0.000 2.382 252 D HA -0.042 4.600 4.640 0.003 0.000 0.245 252 D C 0.888 177.171 176.300 -0.027 0.000 1.120 252 D CA 0.201 54.165 54.000 -0.060 0.000 0.890 252 D CB 1.346 42.118 40.800 -0.048 0.000 1.201 252 D HN 0.101 nan 8.370 nan 0.000 0.433 253 S N 4.231 119.923 115.700 -0.013 0.000 2.383 253 S HA -0.222 4.250 4.470 0.003 0.000 0.229 253 S C 1.735 176.347 174.600 0.020 0.000 1.030 253 S CA 0.798 59.000 58.200 0.003 0.000 1.002 253 S CB -0.150 63.052 63.200 0.003 0.000 0.829 253 S HN 0.572 nan 8.310 nan 0.000 0.467 254 R N 1.124 121.638 120.500 0.024 0.000 2.152 254 R HA -0.032 4.309 4.340 0.003 0.000 0.232 254 R C 2.120 178.457 176.300 0.063 0.000 1.117 254 R CA 1.728 57.852 56.100 0.040 0.000 0.981 254 R CB -0.476 29.849 30.300 0.041 0.000 0.870 254 R HN 0.820 nan 8.270 nan 0.000 0.451 255 T N -4.416 110.180 114.554 0.071 0.000 2.975 255 T HA 0.332 4.683 4.350 0.003 0.000 0.261 255 T C 1.773 176.568 174.700 0.158 0.000 0.984 255 T CA 0.196 62.373 62.100 0.129 0.000 0.911 255 T CB 0.580 69.550 68.868 0.169 0.000 1.127 255 T HN 0.110 nan 8.240 nan 0.000 0.514 256 A N 1.017 123.887 122.820 0.082 0.000 1.948 256 A HA -0.080 4.242 4.320 0.003 0.000 0.220 256 A C 2.473 180.135 177.584 0.131 0.000 1.177 256 A CA 1.704 53.789 52.037 0.079 0.000 0.636 256 A CB -1.447 17.565 19.000 0.020 0.000 0.815 256 A HN 0.684 nan 8.150 nan 0.000 0.449 257 c N -1.855 116.804 118.600 0.098 0.000 2.475 257 c HA 0.068 4.639 4.570 0.003 0.000 0.279 257 c C 2.748 176.884 174.090 0.075 0.000 1.322 257 c CA 1.085 57.461 56.329 0.078 0.000 1.734 257 c CB -1.058 41.481 42.510 0.049 0.000 2.005 257 c HN 0.733 nan 8.230 nan 0.000 0.495 258 R N 0.372 120.926 120.500 0.091 0.000 2.075 258 R HA -0.116 4.226 4.340 0.003 0.000 0.232 258 R C 2.208 178.539 176.300 0.051 0.000 1.126 258 R CA 1.520 57.651 56.100 0.052 0.000 0.963 258 R CB -0.830 29.512 30.300 0.070 0.000 0.858 258 R HN 0.702 nan 8.270 nan 0.000 0.435 259 W N 1.498 122.789 121.300 -0.015 0.000 2.342 259 W HA -0.224 4.437 4.660 0.003 0.000 0.297 259 W C 1.736 178.224 176.519 -0.052 0.000 1.213 259 W CA 2.012 59.369 57.345 0.020 0.000 1.251 259 W CB -0.282 29.247 29.460 0.115 0.000 1.136 259 W HN 0.392 nan 8.180 nan 0.000 0.526 260 Q N 0.153 120.078 119.800 0.207 0.000 2.083 260 Q HA -0.168 4.174 4.340 0.003 0.000 0.198 260 Q C 2.411 178.342 176.000 -0.115 0.000 0.969 260 Q CA 2.462 58.307 55.803 0.070 0.000 0.838 260 Q CB -0.280 28.507 28.738 0.081 0.000 0.900 260 Q HN 0.165 nan 8.270 nan 0.000 0.436 261 S N -0.378 115.254 115.700 -0.114 0.000 2.474 261 S HA -0.070 4.402 4.470 0.003 0.000 0.235 261 S C 1.746 176.197 174.600 -0.248 0.000 0.997 261 S CA 0.617 58.718 58.200 -0.165 0.000 0.949 261 S CB -0.069 63.061 63.200 -0.115 0.000 0.766 261 S HN 0.319 nan 8.310 nan 0.000 0.517 262 M N 2.654 122.027 119.600 -0.379 0.000 2.619 262 M HA 0.028 4.510 4.480 0.003 0.000 0.251 262 M C 2.214 178.227 176.300 -0.480 0.000 1.106 262 M CA 1.408 56.332 55.300 -0.626 0.000 1.086 262 M CB -1.584 30.134 32.600 -1.470 0.000 1.465 262 M HN 0.734 nan 8.290 nan 0.000 0.506 263 T N -2.506 111.874 114.554 -0.289 0.000 3.023 263 T HA 0.001 4.353 4.350 0.003 0.000 0.266 263 T C 1.679 176.291 174.700 -0.146 0.000 1.093 263 T CA 1.271 63.280 62.100 -0.151 0.000 1.129 263 T CB -0.251 68.544 68.868 -0.122 0.000 0.899 263 T HN 0.396 nan 8.240 nan 0.000 0.491 264 S N -0.097 115.496 115.700 -0.178 0.000 2.511 264 S HA 0.371 4.843 4.470 0.003 0.000 0.214 264 S C 0.723 175.262 174.600 -0.101 0.000 0.997 264 S CA -0.328 57.791 58.200 -0.135 0.000 0.908 264 S CB 0.192 63.297 63.200 -0.159 0.000 0.803 264 S HN 0.407 nan 8.310 nan 0.000 0.504 265 S N 0.903 116.536 115.700 -0.113 0.000 2.736 265 S HA 0.429 4.901 4.470 0.003 0.000 0.285 265 S C 0.119 174.665 174.600 -0.091 0.000 1.163 265 S CA -0.755 57.393 58.200 -0.087 0.000 1.025 265 S CB 0.841 63.993 63.200 -0.079 0.000 1.030 265 S HN 0.176 nan 8.310 nan 0.000 0.486 266 N N 3.306 121.965 118.700 -0.068 0.000 2.244 266 N HA -0.095 4.646 4.740 0.003 0.000 0.183 266 N C 1.496 176.990 175.510 -0.027 0.000 1.016 266 N CA 1.016 54.027 53.050 -0.065 0.000 0.866 266 N CB -0.073 38.389 38.487 -0.043 0.000 0.980 266 N HN 0.855 nan 8.380 nan 0.000 0.430 267 E N 0.794 120.983 120.200 -0.018 0.000 2.028 267 E HA -0.095 4.257 4.350 0.003 0.000 0.191 267 E C 1.848 178.446 176.600 -0.003 0.000 0.988 267 E CA 0.838 57.238 56.400 0.001 0.000 0.799 267 E CB 0.172 29.868 29.700 -0.006 0.000 0.755 267 E HN -0.041 nan 8.360 nan 0.000 0.447 268 V N 1.553 121.448 119.914 -0.032 0.000 2.295 268 V HA -0.300 3.822 4.120 0.003 0.000 0.246 268 V C 2.515 178.586 176.094 -0.039 0.000 1.049 268 V CA 2.079 64.355 62.300 -0.040 0.000 1.024 268 V CB -0.503 31.279 31.823 -0.069 0.000 0.648 268 V HN 0.479 nan 8.190 nan 0.000 0.447 269 M N 0.396 119.949 119.600 -0.078 0.000 2.082 269 M HA -0.164 4.318 4.480 0.003 0.000 0.258 269 M C 2.054 178.399 176.300 0.075 0.000 1.069 269 M CA 2.551 57.803 55.300 -0.079 0.000 1.102 269 M CB -0.724 31.772 32.600 -0.173 0.000 1.336 269 M HN 0.396 nan 8.290 nan 0.000 0.404 270 G N 0.251 109.124 108.800 0.122 0.000 2.446 270 G HA2 -0.330 3.632 3.960 0.003 0.000 0.217 270 G HA3 -0.330 3.632 3.960 0.003 0.000 0.217 270 G C 1.170 176.190 174.900 0.199 0.000 1.168 270 G CA 1.310 46.568 45.100 0.263 0.000 0.771 270 G HN 0.712 nan 8.290 nan 0.000 0.551 271 Q N 0.346 120.209 119.800 0.104 0.000 2.079 271 Q HA 0.055 4.397 4.340 0.003 0.000 0.200 271 Q C 2.414 178.455 176.000 0.070 0.000 0.974 271 Q CA 1.446 57.290 55.803 0.069 0.000 0.840 271 Q CB -0.503 28.255 28.738 0.033 0.000 0.898 271 Q HN 0.419 nan 8.270 nan 0.000 0.430 272 R N -0.890 119.653 120.500 0.072 0.000 2.073 272 R HA -0.127 4.214 4.340 0.003 0.000 0.234 272 R C 2.160 178.524 176.300 0.106 0.000 1.134 272 R CA 1.636 57.773 56.100 0.062 0.000 0.952 272 R CB -0.589 29.727 30.300 0.027 0.000 0.850 272 R HN 0.422 nan 8.270 nan 0.000 0.433 273 Y N 1.213 121.541 120.300 0.047 0.000 2.114 273 Y HA -0.219 4.333 4.550 0.003 0.000 0.284 273 Y C 2.427 178.341 175.900 0.024 0.000 1.143 273 Y CA 1.650 59.789 58.100 0.065 0.000 1.135 273 Y CB -0.202 38.379 38.460 0.201 0.000 0.980 273 Y HN -0.108 nan 8.280 nan 0.000 0.499 274 R N 0.204 120.725 120.500 0.034 0.000 2.117 274 R HA -0.217 4.125 4.340 0.003 0.000 0.243 274 R C 2.250 178.488 176.300 -0.103 0.000 1.143 274 R CA 1.454 57.505 56.100 -0.080 0.000 0.968 274 R CB -0.557 29.750 30.300 0.011 0.000 0.863 274 R HN 0.488 nan 8.270 nan 0.000 0.444 275 A N 0.410 123.203 122.820 -0.045 0.000 1.897 275 A HA -0.027 4.295 4.320 0.003 0.000 0.215 275 A C 2.317 179.883 177.584 -0.029 0.000 1.181 275 A CA 1.451 53.472 52.037 -0.026 0.000 0.620 275 A CB -0.643 18.359 19.000 0.003 0.000 0.821 275 A HN 0.514 nan 8.150 nan 0.000 0.443 276 A N -0.759 122.032 122.820 -0.048 0.000 1.898 276 A HA -0.094 4.228 4.320 0.003 0.000 0.216 276 A C 2.184 179.725 177.584 -0.072 0.000 1.181 276 A CA 1.866 53.894 52.037 -0.015 0.000 0.620 276 A CB -0.499 18.461 19.000 -0.067 0.000 0.819 276 A HN 0.413 nan 8.150 nan 0.000 0.442 277 M N -0.300 119.139 119.600 -0.269 0.000 2.149 277 M HA -0.155 4.327 4.480 0.003 0.000 0.261 277 M C 2.478 178.709 176.300 -0.116 0.000 1.064 277 M CA 1.609 56.743 55.300 -0.277 0.000 1.102 277 M CB -1.400 30.899 32.600 -0.501 0.000 1.369 277 M HN 0.507 nan 8.290 nan 0.000 0.408 278 A N 0.046 122.811 122.820 -0.092 0.000 1.933 278 A HA -0.197 4.125 4.320 0.003 0.000 0.218 278 A C 2.319 179.898 177.584 -0.008 0.000 1.175 278 A CA 1.909 53.916 52.037 -0.050 0.000 0.628 278 A CB -0.607 18.366 19.000 -0.046 0.000 0.814 278 A HN 0.515 nan 8.150 nan 0.000 0.444 279 K N -0.821 119.599 120.400 0.035 0.000 2.025 279 K HA -0.070 4.252 4.320 0.003 0.000 0.207 279 K C 2.108 178.776 176.600 0.113 0.000 1.049 279 K CA 1.564 57.890 56.287 0.066 0.000 0.933 279 K CB -0.251 32.323 32.500 0.124 0.000 0.714 279 K HN 0.482 nan 8.250 nan 0.000 0.438 280 M N 1.158 120.893 119.600 0.226 0.000 2.296 280 M HA -0.132 4.349 4.480 0.003 0.000 0.265 280 M C 1.784 178.166 176.300 0.136 0.000 1.064 280 M CA 1.868 57.347 55.300 0.298 0.000 1.109 280 M CB -0.056 32.699 32.600 0.258 0.000 1.396 280 M HN 0.243 nan 8.290 nan 0.000 0.430 281 S N -0.304 115.432 115.700 0.060 0.000 2.474 281 S HA -0.049 4.423 4.470 0.003 0.000 0.235 281 S C 1.201 175.808 174.600 0.012 0.000 0.997 281 S CA 0.816 59.032 58.200 0.025 0.000 0.949 281 S CB -0.878 62.312 63.200 -0.016 0.000 0.766 281 S HN 0.557 nan 8.310 nan 0.000 0.517 282 V N -1.751 118.179 119.914 0.025 0.000 3.214 282 V HA 0.520 4.641 4.120 0.003 0.000 0.330 282 V C 0.046 176.183 176.094 0.072 0.000 1.403 282 V CA -0.801 61.542 62.300 0.072 0.000 1.143 282 V CB -0.726 31.113 31.823 0.026 0.000 1.098 282 V HN 0.216 nan 8.190 nan 0.000 0.463 283 L N 3.273 124.466 121.223 -0.050 0.000 2.462 283 L HA 0.643 4.985 4.340 0.003 0.000 0.272 283 L C 1.450 178.021 176.870 -0.497 0.000 1.166 283 L CA 1.904 56.493 54.840 -0.419 0.000 0.880 283 L CB 0.230 42.050 42.059 -0.398 0.000 1.142 283 L HN 0.624 nan 8.230 nan 0.000 0.473 284 G N 2.165 110.477 108.800 -0.814 0.000 2.175 284 G HA2 -0.255 3.707 3.960 0.003 0.000 0.244 284 G HA3 -0.255 3.707 3.960 0.003 0.000 0.244 284 G C 0.022 174.406 174.900 -0.861 0.000 0.982 284 G CA -0.109 44.604 45.100 -0.644 0.000 0.641 284 G HN 0.395 nan 8.290 nan 0.000 0.527 285 F N -0.085 119.796 119.950 -0.116 0.000 2.650 285 F HA 0.650 5.179 4.527 0.003 0.000 0.320 285 F C -0.409 175.355 175.800 -0.059 0.000 1.091 285 F CA -1.146 56.821 58.000 -0.054 0.000 0.962 285 F CB 1.589 40.558 39.000 -0.051 0.000 1.363 285 F HN -0.062 nan 8.300 nan 0.000 0.482 286 D N 0.631 121.121 120.400 0.149 0.000 2.392 286 D HA 0.230 4.872 4.640 0.003 0.000 0.228 286 D C 0.988 177.329 176.300 0.069 0.000 1.074 286 D CA -0.626 53.416 54.000 0.070 0.000 0.838 286 D CB 0.956 41.784 40.800 0.047 0.000 1.067 286 D HN 0.620 nan 8.370 nan 0.000 0.511 287 R N 3.085 123.604 120.500 0.032 0.000 2.200 287 R HA -0.106 4.236 4.340 0.003 0.000 0.234 287 R C 0.377 176.669 176.300 -0.014 0.000 1.127 287 R CA 0.841 56.938 56.100 -0.003 0.000 0.989 287 R CB -0.272 30.014 30.300 -0.023 0.000 0.869 287 R HN 0.208 nan 8.270 nan 0.000 0.459 288 N N 0.898 119.597 118.700 -0.001 0.000 2.515 288 N HA 0.014 4.756 4.740 0.003 0.000 0.185 288 N C 1.022 176.531 175.510 -0.001 0.000 1.109 288 N CA 1.021 54.068 53.050 -0.006 0.000 0.903 288 N CB 0.563 39.049 38.487 -0.002 0.000 0.969 288 N HN 0.440 nan 8.380 nan 0.000 0.450 289 A N 0.119 122.946 122.820 0.012 0.000 2.238 289 A HA 0.228 4.549 4.320 0.003 0.000 0.210 289 A C 0.856 178.438 177.584 -0.002 0.000 1.179 289 A CA 0.029 52.078 52.037 0.019 0.000 0.827 289 A CB 0.151 19.183 19.000 0.054 0.000 0.856 289 A HN 0.085 nan 8.150 nan 0.000 0.488 290 L N -0.398 120.805 121.223 -0.034 0.000 2.352 290 L HA 0.407 4.749 4.340 0.003 0.000 0.269 290 L C -0.174 176.639 176.870 -0.095 0.000 1.034 290 L CA -0.634 54.154 54.840 -0.086 0.000 0.806 290 L CB 1.585 43.558 42.059 -0.145 0.000 1.244 290 L HN -0.080 nan 8.230 nan 0.000 0.447 291 T N -0.045 114.438 114.554 -0.118 0.000 2.799 291 T HA 0.126 4.478 4.350 0.003 0.000 0.286 291 T C -0.439 174.161 174.700 -0.166 0.000 0.973 291 T CA -0.357 61.682 62.100 -0.101 0.000 1.035 291 T CB 1.113 69.948 68.868 -0.056 0.000 0.932 291 T HN 0.393 nan 8.240 nan 0.000 0.469 292 D N 1.721 122.048 120.400 -0.122 0.000 2.325 292 D HA 0.155 4.797 4.640 0.003 0.000 0.251 292 D C -0.228 176.012 176.300 -0.100 0.000 1.196 292 D CA -0.550 53.367 54.000 -0.138 0.000 0.866 292 D CB 0.417 41.168 40.800 -0.082 0.000 1.101 292 D HN 0.502 nan 8.370 nan 0.000 0.476 293 c N 3.051 121.564 118.600 -0.146 0.000 2.741 293 c HA 0.167 4.739 4.570 0.003 0.000 0.267 293 c C 2.017 176.158 174.090 0.085 0.000 1.549 293 c CA -0.431 55.890 56.329 -0.014 0.000 1.772 293 c CB -1.153 41.357 42.510 -0.000 0.000 2.962 293 c HN 0.592 nan 8.230 nan 0.000 0.514 294 S N 1.990 117.713 115.700 0.039 0.000 2.419 294 S HA -0.180 4.291 4.470 0.003 0.000 0.235 294 S C 1.766 176.399 174.600 0.055 0.000 1.019 294 S CA 1.836 60.074 58.200 0.063 0.000 0.982 294 S CB -0.250 62.961 63.200 0.017 0.000 0.789 294 S HN 0.855 nan 8.310 nan 0.000 0.490 295 D N 0.928 121.363 120.400 0.058 0.000 2.371 295 D HA -0.035 4.607 4.640 0.003 0.000 0.221 295 D C 1.371 177.721 176.300 0.084 0.000 0.986 295 D CA 0.462 54.506 54.000 0.073 0.000 0.899 295 D CB -0.139 40.716 40.800 0.092 0.000 0.902 295 D HN 0.309 nan 8.370 nan 0.000 0.530 296 V N 1.071 121.000 119.914 0.025 0.000 3.041 296 V HA -0.039 4.083 4.120 0.003 0.000 0.260 296 V C 1.216 177.297 176.094 -0.022 0.000 1.105 296 V CA 0.450 62.690 62.300 -0.100 0.000 1.125 296 V CB -0.217 31.433 31.823 -0.288 0.000 0.730 296 V HN 0.211 nan 8.190 nan 0.000 0.479 297 I N 3.366 123.921 120.570 -0.026 0.000 2.371 297 I HA 0.297 4.469 4.170 0.003 0.000 0.290 297 I C -1.956 174.135 176.117 -0.042 0.000 1.028 297 I CA -2.348 58.897 61.300 -0.092 0.000 1.345 297 I CB 0.842 38.763 38.000 -0.132 0.000 1.407 297 I HN 0.137 nan 8.210 nan 0.000 0.501 298 P HA 0.204 nan 4.420 nan 0.000 0.276 298 P C -0.349 176.926 177.300 -0.042 0.000 1.252 298 P CA -0.455 62.633 63.100 -0.020 0.000 0.802 298 P CB 0.878 32.574 31.700 -0.006 0.000 1.035 299 S N -0.075 115.611 115.700 -0.022 0.000 2.572 299 S HA 0.397 4.869 4.470 0.003 0.000 0.279 299 S C 0.484 175.060 174.600 -0.039 0.000 1.341 299 S CA -0.347 57.837 58.200 -0.027 0.000 1.043 299 S CB 0.196 63.389 63.200 -0.011 0.000 0.887 299 S HN 0.652 nan 8.310 nan 0.000 0.516 300 A N 2.260 125.054 122.820 -0.045 0.000 2.293 300 A HA 0.584 4.905 4.320 0.003 0.000 0.302 300 A C 0.171 177.738 177.584 -0.028 0.000 1.119 300 A CA -0.624 51.383 52.037 -0.051 0.000 0.823 300 A CB 0.514 19.479 19.000 -0.059 0.000 1.097 300 A HN 0.709 nan 8.150 nan 0.000 0.491 301 V N 1.957 121.856 119.914 -0.025 0.000 2.811 301 V HA 0.289 4.411 4.120 0.003 0.000 0.302 301 V C 0.866 176.957 176.094 -0.004 0.000 1.063 301 V CA 0.132 62.424 62.300 -0.013 0.000 1.088 301 V CB 1.249 33.064 31.823 -0.013 0.000 0.982 301 V HN 0.963 nan 8.190 nan 0.000 0.485 302 S N 4.150 119.851 115.700 0.001 0.000 2.592 302 S HA 0.241 4.713 4.470 0.003 0.000 0.271 302 S C -0.070 174.535 174.600 0.009 0.000 1.326 302 S CA -0.267 57.937 58.200 0.007 0.000 1.024 302 S CB 0.361 63.565 63.200 0.007 0.000 0.921 302 S HN 0.953 nan 8.310 nan 0.000 0.527 303 N N 1.604 120.313 118.700 0.015 0.000 2.419 303 N HA 0.279 5.021 4.740 0.003 0.000 0.277 303 N C -0.215 175.299 175.510 0.007 0.000 1.006 303 N CA -0.244 52.813 53.050 0.012 0.000 0.923 303 N CB 0.466 38.965 38.487 0.019 0.000 1.140 303 N HN 0.574 nan 8.380 nan 0.000 0.488 304 N N 1.291 119.993 118.700 0.003 0.000 2.205 304 N HA 0.220 4.962 4.740 0.003 0.000 0.201 304 N C -0.394 175.115 175.510 -0.001 0.000 1.128 304 N CA -0.376 52.675 53.050 0.001 0.000 0.867 304 N CB 0.642 39.130 38.487 0.000 0.000 0.996 304 N HN 0.545 nan 8.380 nan 0.000 0.503 305 A N 0.858 123.677 122.820 -0.002 0.000 2.371 305 A HA 0.709 5.030 4.320 0.003 0.000 0.257 305 A C 0.168 177.750 177.584 -0.004 0.000 1.089 305 A CA -0.426 51.609 52.037 -0.003 0.000 0.794 305 A CB 0.416 19.415 19.000 -0.002 0.000 1.029 305 A HN 0.202 nan 8.150 nan 0.000 0.488 306 A N 2.701 125.519 122.820 -0.003 0.000 2.295 306 A HA 0.730 5.052 4.320 0.003 0.000 0.318 306 A C -2.449 175.135 177.584 -0.001 0.000 1.134 306 A CA -1.712 50.322 52.037 -0.005 0.000 0.827 306 A CB -0.251 18.747 19.000 -0.004 0.000 1.136 306 A HN 0.646 nan 8.150 nan 0.000 0.493 307 P HA 0.262 nan 4.420 nan 0.000 0.264 307 P C -0.517 176.798 177.300 0.024 0.000 1.183 307 P CA 0.361 63.466 63.100 0.008 0.000 0.763 307 P CB 0.410 32.108 31.700 -0.004 0.000 0.807 308 V N 0.729 120.667 119.914 0.041 0.000 3.159 308 V HA 0.536 4.658 4.120 0.003 0.000 0.308 308 V C -0.568 175.571 176.094 0.075 0.000 1.190 308 V CA -1.058 61.271 62.300 0.049 0.000 1.037 308 V CB 2.227 34.068 31.823 0.030 0.000 1.060 308 V HN 0.241 nan 8.190 nan 0.000 0.437 309 I N 3.076 123.694 120.570 0.080 0.000 2.304 309 I HA 0.428 4.599 4.170 0.003 0.000 0.291 309 I C -2.353 173.808 176.117 0.073 0.000 1.018 309 I CA -1.797 59.562 61.300 0.097 0.000 1.260 309 I CB 1.885 39.939 38.000 0.090 0.000 1.390 309 I HN 0.515 nan 8.210 nan 0.000 0.475 310 P HA 0.117 nan 4.420 nan 0.000 0.274 310 P C 0.592 177.888 177.300 -0.007 0.000 1.231 310 P CA 0.062 63.168 63.100 0.009 0.000 0.790 310 P CB 0.678 32.352 31.700 -0.043 0.000 0.951 311 G N 1.536 110.291 108.800 -0.074 0.000 2.390 311 G HA2 -0.079 3.883 3.960 0.003 0.000 0.299 311 G HA3 -0.079 3.883 3.960 0.003 0.000 0.299 311 G C 0.945 175.839 174.900 -0.011 0.000 1.002 311 G CA 0.888 45.949 45.100 -0.065 0.000 0.979 311 G HN 1.060 nan 8.290 nan 0.000 0.513 312 G N -2.003 106.798 108.800 0.002 0.000 2.225 312 G HA2 -0.246 3.716 3.960 0.003 0.000 0.254 312 G HA3 -0.246 3.716 3.960 0.003 0.000 0.254 312 G C 0.669 175.582 174.900 0.021 0.000 0.988 312 G CA 0.514 45.620 45.100 0.010 0.000 0.625 312 G HN 1.259 nan 8.290 nan 0.000 0.527 313 L N 1.200 122.447 121.223 0.040 0.000 2.476 313 L HA 0.565 4.907 4.340 0.003 0.000 0.264 313 L C 1.444 178.328 176.870 0.025 0.000 1.224 313 L CA 0.758 55.622 54.840 0.040 0.000 0.821 313 L CB 0.702 42.806 42.059 0.075 0.000 1.101 313 L HN 0.553 nan 8.230 nan 0.000 0.488 314 T N -2.968 111.588 114.554 0.004 0.000 2.626 314 T HA 0.190 4.542 4.350 0.003 0.000 0.279 314 T C 0.502 175.180 174.700 -0.036 0.000 0.983 314 T CA -0.466 61.632 62.100 -0.003 0.000 1.059 314 T CB 1.073 69.938 68.868 -0.007 0.000 1.396 314 T HN 0.188 nan 8.240 nan 0.000 0.519 315 V N 0.989 120.876 119.914 -0.045 0.000 2.759 315 V HA -0.041 4.081 4.120 0.003 0.000 0.256 315 V C 1.580 177.581 176.094 -0.154 0.000 1.080 315 V CA 2.004 64.228 62.300 -0.128 0.000 1.101 315 V CB -1.041 30.741 31.823 -0.068 0.000 0.698 315 V HN 0.811 nan 8.190 nan 0.000 0.477 316 D N 0.001 120.347 120.400 -0.090 0.000 2.350 316 D HA -0.101 4.541 4.640 0.003 0.000 0.216 316 D C 1.255 177.499 176.300 -0.093 0.000 0.968 316 D CA 1.030 54.980 54.000 -0.084 0.000 0.894 316 D CB -0.025 40.744 40.800 -0.051 0.000 0.909 316 D HN 0.574 nan 8.370 nan 0.000 0.520 317 D N 0.286 120.628 120.400 -0.098 0.000 2.379 317 D HA 0.026 4.668 4.640 0.003 0.000 0.208 317 D C 0.998 177.221 176.300 -0.129 0.000 1.065 317 D CA -0.141 53.805 54.000 -0.090 0.000 0.848 317 D CB 1.368 42.138 40.800 -0.051 0.000 0.949 317 D HN 0.236 nan 8.370 nan 0.000 0.509 318 I N 0.923 121.372 120.570 -0.202 0.000 2.385 318 I HA 0.180 4.352 4.170 0.003 0.000 0.294 318 I C -0.326 175.642 176.117 -0.248 0.000 0.988 318 I CA -0.344 60.802 61.300 -0.258 0.000 1.265 318 I CB 1.336 39.071 38.000 -0.443 0.000 1.388 318 I HN -0.225 nan 8.210 nan 0.000 0.480 319 E N 6.965 127.053 120.200 -0.187 0.000 1.861 319 E HA 0.195 4.547 4.350 0.003 0.000 0.263 319 E C -0.406 176.116 176.600 -0.129 0.000 1.137 319 E CA -0.471 55.843 56.400 -0.143 0.000 0.944 319 E CB 0.728 30.354 29.700 -0.122 0.000 1.092 319 E HN 0.455 nan 8.360 nan 0.000 0.420 320 V N 2.825 122.660 119.914 -0.133 0.000 2.458 320 V HA -0.098 4.024 4.120 0.003 0.000 0.287 320 V C 1.064 177.149 176.094 -0.015 0.000 1.009 320 V CA 0.668 62.936 62.300 -0.054 0.000 1.091 320 V CB 0.836 32.645 31.823 -0.024 0.000 0.960 320 V HN 0.621 nan 8.190 nan 0.000 0.476 321 S N 2.196 117.905 115.700 0.015 0.000 2.505 321 S HA 0.039 4.511 4.470 0.003 0.000 0.216 321 S C 0.672 175.288 174.600 0.026 0.000 1.018 321 S CA -0.107 58.092 58.200 -0.001 0.000 0.911 321 S CB 0.424 63.603 63.200 -0.035 0.000 0.818 321 S HN 0.813 nan 8.310 nan 0.000 0.497 322 c N 5.823 124.460 118.600 0.063 0.000 2.349 322 c HA 0.442 5.013 4.570 0.003 0.000 0.348 322 c C -1.378 172.740 174.090 0.046 0.000 1.223 322 c CA -1.887 54.476 56.329 0.058 0.000 1.746 322 c CB 0.338 42.893 42.510 0.075 0.000 2.360 322 c HN 0.314 nan 8.230 nan 0.000 0.533 323 P HA 0.021 nan 4.420 nan 0.000 0.249 323 P C 0.890 178.204 177.300 0.022 0.000 1.229 323 P CA 0.801 63.914 63.100 0.022 0.000 0.788 323 P CB 0.167 31.875 31.700 0.013 0.000 1.072 324 S N -1.875 113.840 115.700 0.024 0.000 2.545 324 S HA 0.086 4.557 4.470 0.003 0.000 0.232 324 S C 0.881 175.493 174.600 0.021 0.000 1.070 324 S CA -0.195 58.017 58.200 0.019 0.000 0.923 324 S CB -0.241 62.969 63.200 0.016 0.000 0.806 324 S HN 0.062 nan 8.310 nan 0.000 0.506 325 E N 3.997 124.212 120.200 0.025 0.000 2.200 325 E HA 0.338 4.690 4.350 0.003 0.000 0.283 325 E C -2.577 174.048 176.600 0.042 0.000 1.015 325 E CA -2.511 53.902 56.400 0.021 0.000 0.819 325 E CB 1.189 30.895 29.700 0.009 0.000 1.081 325 E HN 0.214 nan 8.360 nan 0.000 0.397 326 P HA 0.048 nan 4.420 nan 0.000 0.274 326 P C -0.422 176.942 177.300 0.107 0.000 1.237 326 P CA -0.349 62.798 63.100 0.079 0.000 0.793 326 P CB 0.503 32.237 31.700 0.057 0.000 0.977 327 F N 2.486 122.437 119.950 0.002 0.000 2.572 327 F HA 0.180 4.709 4.527 0.003 0.000 0.370 327 F C -1.534 174.267 175.800 0.002 0.000 1.103 327 F CA -1.362 56.640 58.000 0.004 0.000 1.286 327 F CB -0.581 38.422 39.000 0.005 0.000 1.105 327 F HN 0.237 nan 8.300 nan 0.000 0.583 328 P HA -0.030 nan 4.420 nan 0.000 0.265 328 P C -1.304 175.975 177.300 -0.034 0.000 1.187 328 P CA 0.009 62.969 63.100 -0.233 0.000 0.766 328 P CB 0.401 31.885 31.700 -0.360 0.000 0.820 329 E N 2.617 122.825 120.200 0.014 0.000 2.052 329 E HA 0.294 4.646 4.350 0.003 0.000 0.283 329 E C -0.686 175.943 176.600 0.048 0.000 1.071 329 E CA -0.103 56.338 56.400 0.067 0.000 0.851 329 E CB -0.231 29.495 29.700 0.043 0.000 1.066 329 E HN 0.296 nan 8.360 nan 0.000 0.396 330 I N 3.067 123.692 120.570 0.091 0.000 2.707 330 I HA 0.453 4.625 4.170 0.003 0.000 0.309 330 I C 0.258 176.413 176.117 0.064 0.000 1.001 330 I CA -0.991 60.349 61.300 0.067 0.000 1.129 330 I CB 1.725 39.789 38.000 0.106 0.000 1.308 330 I HN 0.603 nan 8.210 nan 0.000 0.466 331 A N 3.346 126.191 122.820 0.043 0.000 2.425 331 A HA 0.491 4.813 4.320 0.003 0.000 0.242 331 A C -0.036 177.574 177.584 0.043 0.000 1.077 331 A CA 0.177 52.236 52.037 0.035 0.000 0.781 331 A CB 0.176 19.189 19.000 0.022 0.000 1.020 331 A HN 0.684 nan 8.150 nan 0.000 0.494 332 T N 0.338 114.912 114.554 0.033 0.000 2.912 332 T HA 0.651 5.003 4.350 0.003 0.000 0.288 332 T C -0.011 174.699 174.700 0.017 0.000 1.030 332 T CA 0.371 62.489 62.100 0.030 0.000 1.020 332 T CB 1.567 70.452 68.868 0.028 0.000 1.056 332 T HN 1.152 nan 8.240 nan 0.000 0.480 333 A N 1.137 123.964 122.820 0.011 0.000 2.325 333 A HA 0.642 4.964 4.320 0.003 0.000 0.333 333 A C 0.305 177.886 177.584 -0.004 0.000 1.155 333 A CA -0.650 51.386 52.037 -0.002 0.000 0.814 333 A CB 0.864 19.856 19.000 -0.014 0.000 1.206 333 A HN 0.685 nan 8.150 nan 0.000 0.482 334 S N 1.362 117.058 115.700 -0.007 0.000 3.812 334 S HA 0.444 4.916 4.470 0.003 0.000 0.195 334 S C 0.524 175.115 174.600 -0.014 0.000 1.460 334 S CA 0.115 58.311 58.200 -0.007 0.000 1.052 334 S CB -0.230 62.967 63.200 -0.006 0.000 1.385 334 S HN 1.047 nan 8.310 nan 0.000 0.490 335 G N 2.335 111.123 108.800 -0.019 0.000 2.568 335 G HA2 0.691 4.653 3.960 0.003 0.000 0.313 335 G HA3 0.691 4.653 3.960 0.003 0.000 0.313 335 G C -2.974 171.910 174.900 -0.027 0.000 1.227 335 G CA -1.825 43.257 45.100 -0.030 0.000 0.979 335 G HN 0.190 nan 8.290 nan 0.000 0.486 336 P HA 0.236 nan 4.420 nan 0.000 0.276 336 P C -0.265 177.006 177.300 -0.047 0.000 1.244 336 P CA -0.683 62.401 63.100 -0.026 0.000 0.801 336 P CB 1.360 33.047 31.700 -0.022 0.000 1.006 337 L N 4.175 125.378 121.223 -0.032 0.000 2.601 337 L HA 0.070 4.412 4.340 0.003 0.000 0.277 337 L C -1.513 175.275 176.870 -0.138 0.000 1.219 337 L CA -0.575 54.233 54.840 -0.052 0.000 0.915 337 L CB -0.864 41.217 42.059 0.036 0.000 1.160 337 L HN 0.371 nan 8.230 nan 0.000 0.494 338 P HA 0.087 nan 4.420 nan 0.000 0.271 338 P C -1.146 176.035 177.300 -0.197 0.000 1.244 338 P CA -0.505 62.390 63.100 -0.341 0.000 0.793 338 P CB 0.922 32.281 31.700 -0.567 0.000 0.984 339 S N 0.064 115.702 115.700 -0.104 0.000 2.614 339 S HA 0.524 4.995 4.470 0.003 0.000 0.288 339 S C -0.759 173.844 174.600 0.005 0.000 1.137 339 S CA -0.805 57.397 58.200 0.004 0.000 0.992 339 S CB 0.047 63.255 63.200 0.014 0.000 1.026 339 S HN 0.260 nan 8.310 nan 0.000 0.486 340 L N 3.833 125.092 121.223 0.061 0.000 2.325 340 L HA 0.733 5.075 4.340 0.003 0.000 0.279 340 L C 0.778 177.677 176.870 0.049 0.000 1.054 340 L CA -0.939 53.932 54.840 0.052 0.000 0.804 340 L CB 1.344 43.464 42.059 0.101 0.000 1.200 340 L HN 0.746 nan 8.230 nan 0.000 0.436 341 A N 4.191 127.030 122.820 0.032 0.000 2.313 341 A HA 0.617 4.938 4.320 0.003 0.000 0.261 341 A C -2.231 175.374 177.584 0.035 0.000 1.090 341 A CA -1.205 50.851 52.037 0.033 0.000 0.807 341 A CB -0.342 18.671 19.000 0.022 0.000 1.055 341 A HN 0.525 nan 8.150 nan 0.000 0.492 342 P HA 0.292 nan 4.420 nan 0.000 0.272 342 P C -0.263 177.037 177.300 -0.000 0.000 1.223 342 P CA 0.117 63.229 63.100 0.020 0.000 0.784 342 P CB 0.572 32.300 31.700 0.048 0.000 0.923 343 A N 4.094 126.893 122.820 -0.035 0.000 2.445 343 A HA 0.443 4.765 4.320 0.003 0.000 0.242 343 A C -1.928 175.633 177.584 -0.038 0.000 1.075 343 A CA -0.933 51.080 52.037 -0.042 0.000 0.777 343 A CB -1.381 17.576 19.000 -0.072 0.000 1.013 343 A HN 0.426 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 63.094 63.100 -0.010 0.000 0.800 344 P CB 0.000 31.695 31.700 -0.008 0.000 0.726