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 3f1s_1_B DATA FIRST_RESID 87 DATA SEQUENCE NEcHPERTDG cQHFcLPGQE SYTcScAQGY RLGEDHKQcV PHDQcAcGVL DATA SEQUENCE TSXXXXXXXX DLPWQVKLTN SEGKDFcGGV IIRENFVLTT AKcSLLHRNI DATA SEQUENCE TVKTYFNRXS QDPLMIKITH VHVHMRYDAD AGENDLSLLE LEWPIQcPGA DATA SEQUENCE GLPVcTPEKD FAEHLLIPRT RGLLSGWARN XXXXXXXLTT RPVTLVEGEE DATA SEQUENCE cGQVLNVTVT TRTYcERSSV AAMHWMDGSV VTREHRGSWF LTGVLGSQPV DATA SEQUENCE GGQAHMVLVT KVSRYSLWFK QIMNA 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 87 N HA 0.000 nan 4.740 nan 0.000 0.220 87 N C 0.000 175.539 175.510 0.048 0.000 1.280 87 N CA 0.000 53.137 53.050 0.145 0.000 0.885 87 N CB 0.000 38.522 38.487 0.058 0.000 1.341 88 E N 0.845 120.964 120.200 -0.134 0.000 2.283 88 E HA 0.458 4.806 4.350 -0.004 0.000 0.271 88 E C -0.492 175.732 176.600 -0.626 0.000 1.031 88 E CA -0.683 55.528 56.400 -0.315 0.000 0.868 88 E CB 1.739 31.248 29.700 -0.318 0.000 1.094 88 E HN 0.155 nan 8.360 nan 0.000 0.401 89 c N 3.241 121.553 118.600 -0.481 0.000 2.464 89 c HA 0.151 4.719 4.570 -0.004 0.000 0.370 89 c C 0.089 173.931 174.090 -0.414 0.000 1.267 89 c CA -0.701 55.327 56.329 -0.503 0.000 1.781 89 c CB -1.240 41.114 42.510 -0.260 0.000 2.431 89 c HN 0.550 nan 8.230 nan 0.000 0.556 90 H N 5.444 124.376 119.070 -0.230 0.000 2.846 90 H HA 0.157 4.711 4.556 -0.004 0.000 0.278 90 H C -1.350 173.924 175.328 -0.089 0.000 1.117 90 H CA -1.457 54.511 56.048 -0.133 0.000 1.406 90 H CB 0.786 30.479 29.762 -0.115 0.000 1.445 90 H HN 0.589 nan 8.280 nan 0.000 0.469 91 P HA -0.107 nan 4.420 nan 0.000 0.222 91 P C 1.184 178.499 177.300 0.025 0.000 1.153 91 P CA 0.736 63.846 63.100 0.017 0.000 0.798 91 P CB 0.471 32.168 31.700 -0.006 0.000 0.796 92 E N 0.543 120.760 120.200 0.028 0.000 2.204 92 E HA -0.101 4.247 4.350 -0.004 0.000 0.194 92 E C 0.792 177.391 176.600 -0.002 0.000 0.989 92 E CA 0.493 56.895 56.400 0.004 0.000 0.824 92 E CB -0.153 29.539 29.700 -0.013 0.000 0.756 92 E HN 0.286 nan 8.360 nan 0.000 0.477 93 R N 0.195 120.701 120.500 0.011 0.000 2.691 93 R HA 0.275 4.613 4.340 -0.004 0.000 0.259 93 R C 0.794 177.107 176.300 0.022 0.000 1.048 93 R CA 0.341 56.443 56.100 0.002 0.000 1.086 93 R CB 1.196 31.489 30.300 -0.012 0.000 1.166 93 R HN 0.123 nan 8.270 nan 0.000 0.526 94 T N -3.602 110.960 114.554 0.012 0.000 3.044 94 T HA -0.005 4.343 4.350 -0.004 0.000 0.260 94 T C 0.554 175.268 174.700 0.023 0.000 1.019 94 T CA -0.206 61.901 62.100 0.012 0.000 0.921 94 T CB 0.023 68.883 68.868 -0.013 0.000 1.053 94 T HN 0.638 nan 8.240 nan 0.000 0.533 95 D N 1.235 121.657 120.400 0.036 0.000 2.339 95 D HA 0.233 4.870 4.640 -0.004 0.000 0.217 95 D C 1.123 177.480 176.300 0.095 0.000 1.050 95 D CA -0.247 53.785 54.000 0.053 0.000 0.856 95 D CB -0.265 40.565 40.800 0.049 0.000 0.922 95 D HN 0.468 nan 8.370 nan 0.000 0.518 96 G N -0.077 108.779 108.800 0.093 0.000 3.022 96 G HA2 0.274 4.232 3.960 -0.004 0.000 0.157 96 G HA3 0.274 4.232 3.960 -0.004 0.000 0.157 96 G C -0.137 174.854 174.900 0.151 0.000 1.468 96 G CA -0.370 44.810 45.100 0.133 0.000 1.058 96 G HN 0.345 nan 8.290 nan 0.000 0.581 97 c N 0.024 118.716 118.600 0.152 0.000 2.689 97 c HA 0.227 4.795 4.570 -0.004 0.000 0.409 97 c C 2.024 176.157 174.090 0.071 0.000 1.293 97 c CA -0.057 56.344 56.329 0.120 0.000 2.136 97 c CB 0.660 43.244 42.510 0.124 0.000 2.719 97 c HN 0.769 nan 8.230 nan 0.000 0.644 98 Q N -0.197 119.587 119.800 -0.027 0.000 2.033 98 Q HA -0.043 4.294 4.340 -0.004 0.000 0.196 98 Q C 1.163 177.161 176.000 -0.003 0.000 0.970 98 Q CA 1.540 57.294 55.803 -0.082 0.000 0.828 98 Q CB 0.120 28.680 28.738 -0.297 0.000 0.895 98 Q HN 0.835 nan 8.270 nan 0.000 0.440 99 H N -1.546 117.409 119.070 -0.192 0.000 3.372 99 H HA 0.139 4.692 4.556 -0.004 0.000 0.263 99 H C -0.233 174.732 175.328 -0.605 0.000 1.418 99 H CA -0.727 54.941 56.048 -0.633 0.000 1.956 99 H CB 0.265 29.368 29.762 -1.098 0.000 1.572 99 H HN -0.042 nan 8.280 nan 0.000 0.571 100 F N 0.123 119.952 119.950 -0.202 0.000 2.378 100 F HA 0.405 4.930 4.527 -0.003 0.000 0.325 100 F C 0.226 176.006 175.800 -0.033 0.000 1.097 100 F CA -1.208 56.668 58.000 -0.207 0.000 1.079 100 F CB 0.765 39.641 39.000 -0.206 0.000 1.240 100 F HN 0.223 nan 8.300 nan 0.000 0.519 101 c N 2.809 121.525 118.600 0.193 0.000 2.889 101 c HA 0.897 5.465 4.570 -0.004 0.000 0.307 101 c C -1.482 172.661 174.090 0.089 0.000 1.251 101 c CA -0.750 55.656 56.329 0.128 0.000 1.593 101 c CB 1.324 43.861 42.510 0.044 0.000 2.104 101 c HN 0.814 nan 8.230 nan 0.000 0.476 102 L N 5.992 127.272 121.223 0.095 0.000 2.541 102 L HA 0.657 4.995 4.340 -0.004 0.000 0.266 102 L C -2.472 174.439 176.870 0.070 0.000 0.966 102 L CA -1.160 53.714 54.840 0.057 0.000 0.871 102 L CB 2.052 44.145 42.059 0.056 0.000 1.232 102 L HN 0.600 nan 8.230 nan 0.000 0.408 103 P HA 0.779 nan 4.420 nan 0.000 0.279 103 P C -0.352 176.960 177.300 0.020 0.000 1.276 103 P CA -0.141 62.974 63.100 0.025 0.000 0.801 103 P CB 1.662 33.340 31.700 -0.038 0.000 1.127 104 G N -1.689 107.122 108.800 0.019 0.000 2.361 104 G HA2 0.136 4.094 3.960 -0.004 0.000 0.331 104 G HA3 0.136 4.094 3.960 -0.004 0.000 0.331 104 G C -0.784 174.120 174.900 0.008 0.000 1.324 104 G CA -0.038 45.066 45.100 0.006 0.000 0.984 104 G HN 0.600 nan 8.290 nan 0.000 0.586 105 Q N -1.204 118.596 119.800 -0.001 0.000 1.802 105 Q HA -0.295 4.043 4.340 -0.004 0.000 0.387 105 Q C 0.747 176.747 176.000 -0.001 0.000 0.822 105 Q CA 2.208 58.008 55.803 -0.006 0.000 0.840 105 Q CB -0.845 27.885 28.738 -0.014 0.000 3.553 105 Q HN 1.160 nan 8.270 nan 0.000 0.735 106 E N 0.526 120.723 120.200 -0.005 0.000 3.858 106 E HA 0.468 4.816 4.350 -0.004 0.000 0.208 106 E C -0.920 175.680 176.600 -0.001 0.000 1.041 106 E CA 0.307 56.710 56.400 0.005 0.000 1.368 106 E CB 1.052 30.752 29.700 0.000 0.000 1.176 106 E HN 0.472 nan 8.360 nan 0.000 0.448 107 S N 0.076 115.779 115.700 0.005 0.000 2.655 107 S HA 0.562 5.029 4.470 -0.004 0.000 0.266 107 S C -1.462 173.162 174.600 0.040 0.000 1.149 107 S CA -1.040 57.133 58.200 -0.044 0.000 0.818 107 S CB 0.540 63.656 63.200 -0.140 0.000 1.130 107 S HN 0.393 nan 8.310 nan 0.000 0.476 108 Y N -1.125 119.152 120.300 -0.037 0.000 2.421 108 Y HA 0.771 5.319 4.550 -0.004 0.000 0.339 108 Y C -0.714 175.175 175.900 -0.018 0.000 0.996 108 Y CA -1.000 57.080 58.100 -0.033 0.000 1.046 108 Y CB 1.280 39.713 38.460 -0.044 0.000 1.226 108 Y HN 0.604 nan 8.280 nan 0.000 0.445 109 T N 4.049 118.659 114.554 0.092 0.000 2.728 109 T HA 0.347 4.694 4.350 -0.004 0.000 0.296 109 T C -0.202 174.576 174.700 0.130 0.000 0.940 109 T CA -0.303 61.828 62.100 0.052 0.000 1.013 109 T CB -0.165 68.722 68.868 0.031 0.000 0.912 109 T HN 0.832 nan 8.240 nan 0.000 0.484 110 c N 3.812 122.492 118.600 0.132 0.000 2.539 110 c HA 0.748 5.316 4.570 -0.004 0.000 0.392 110 c C 1.073 175.228 174.090 0.109 0.000 1.269 110 c CA -0.747 55.668 56.329 0.143 0.000 2.250 110 c CB -0.084 42.506 42.510 0.133 0.000 2.584 110 c HN 1.021 nan 8.230 nan 0.000 0.589 111 S N 0.839 116.609 115.700 0.117 0.000 2.627 111 S HA 0.785 5.253 4.470 -0.004 0.000 0.283 111 S C -0.952 173.667 174.600 0.031 0.000 1.127 111 S CA -0.648 57.629 58.200 0.127 0.000 0.863 111 S CB 0.822 64.148 63.200 0.210 0.000 1.121 111 S HN 0.802 nan 8.310 nan 0.000 0.479 112 c N 1.133 119.755 118.600 0.037 0.000 2.505 112 c HA 0.971 5.539 4.570 -0.004 0.000 0.358 112 c C 1.328 175.339 174.090 -0.131 0.000 1.226 112 c CA -0.260 56.026 56.329 -0.072 0.000 1.900 112 c CB 1.018 43.602 42.510 0.123 0.000 2.306 112 c HN 1.198 nan 8.230 nan 0.000 0.512 113 A N 0.654 123.219 122.820 -0.425 0.000 2.262 113 A HA 0.438 4.755 4.320 -0.004 0.000 0.273 113 A C -0.306 177.372 177.584 0.157 0.000 1.202 113 A CA -0.077 51.851 52.037 -0.181 0.000 0.811 113 A CB -0.092 18.549 19.000 -0.599 0.000 1.159 113 A HN 0.868 nan 8.150 nan 0.000 0.505 114 Q N -0.250 119.655 119.800 0.176 0.000 2.263 114 Q HA 0.439 4.777 4.340 -0.004 0.000 0.270 114 Q C 0.724 176.851 176.000 0.211 0.000 1.104 114 Q CA 1.358 57.264 55.803 0.173 0.000 0.909 114 Q CB 0.352 29.146 28.738 0.094 0.000 1.214 114 Q HN 1.627 nan 8.270 nan 0.000 0.400 115 G N 1.780 110.678 108.800 0.163 0.000 2.140 115 G HA2 -0.261 3.697 3.960 -0.004 0.000 0.211 115 G HA3 -0.261 3.697 3.960 -0.004 0.000 0.211 115 G C -0.852 174.025 174.900 -0.039 0.000 1.013 115 G CA -0.610 44.522 45.100 0.053 0.000 0.705 115 G HN 0.464 nan 8.290 nan 0.000 0.508 116 Y N -0.458 119.886 120.300 0.074 0.000 2.409 116 Y HA 0.659 5.207 4.550 -0.004 0.000 0.343 116 Y C 0.615 176.541 175.900 0.044 0.000 0.973 116 Y CA -1.082 57.071 58.100 0.088 0.000 1.064 116 Y CB 1.392 39.924 38.460 0.120 0.000 1.207 116 Y HN 0.295 nan 8.280 nan 0.000 0.452 117 R N 3.047 123.639 120.500 0.154 0.000 2.349 117 R HA 0.471 4.809 4.340 -0.004 0.000 0.299 117 R C -1.238 175.087 176.300 0.042 0.000 1.027 117 R CA -0.782 55.320 56.100 0.004 0.000 0.958 117 R CB 0.637 30.867 30.300 -0.117 0.000 1.047 117 R HN 0.699 nan 8.270 nan 0.000 0.468 118 L N 4.260 125.485 121.223 0.003 0.000 2.410 118 L HA 0.293 4.630 4.340 -0.004 0.000 0.273 118 L C 0.508 177.346 176.870 -0.053 0.000 1.144 118 L CA 0.779 55.614 54.840 -0.009 0.000 0.863 118 L CB 1.017 43.081 42.059 0.010 0.000 1.140 118 L HN 0.863 nan 8.230 nan 0.000 0.463 119 G N 3.444 112.204 108.800 -0.067 0.000 2.611 119 G HA2 0.124 4.082 3.960 -0.004 0.000 0.273 119 G HA3 0.124 4.082 3.960 -0.004 0.000 0.273 119 G C 0.447 175.216 174.900 -0.219 0.000 1.305 119 G CA -0.214 44.828 45.100 -0.098 0.000 1.010 119 G HN 0.818 nan 8.290 nan 0.000 0.509 120 E N -0.629 119.452 120.200 -0.198 0.000 2.208 120 E HA -0.080 4.267 4.350 -0.004 0.000 0.193 120 E C 1.539 177.913 176.600 -0.376 0.000 0.988 120 E CA 1.238 57.471 56.400 -0.279 0.000 0.828 120 E CB 0.096 29.718 29.700 -0.131 0.000 0.763 120 E HN 0.719 nan 8.360 nan 0.000 0.478 121 D N -1.255 119.019 120.400 -0.211 0.000 2.340 121 D HA -0.092 4.546 4.640 -0.004 0.000 0.220 121 D C -0.026 176.277 176.300 0.006 0.000 1.039 121 D CA 0.056 54.012 54.000 -0.074 0.000 0.866 121 D CB -0.100 40.692 40.800 -0.014 0.000 0.913 121 D HN 0.126 nan 8.370 nan 0.000 0.523 122 H N -0.969 118.089 119.070 -0.020 0.000 3.047 122 H HA -0.164 4.390 4.556 -0.004 0.000 0.263 122 H C 0.530 175.850 175.328 -0.014 0.000 1.168 122 H CA 1.390 57.421 56.048 -0.027 0.000 1.152 122 H CB -1.329 28.400 29.762 -0.054 0.000 1.278 122 H HN 0.454 nan 8.280 nan 0.000 0.339 123 K N -0.086 120.351 120.400 0.062 0.000 2.585 123 K HA 0.091 4.409 4.320 -0.004 0.000 0.198 123 K C 0.947 177.542 176.600 -0.009 0.000 1.403 123 K CA -0.113 56.212 56.287 0.062 0.000 1.021 123 K CB 0.961 33.512 32.500 0.085 0.000 1.558 123 K HN 0.077 nan 8.250 nan 0.000 0.524 124 Q N 1.313 121.093 119.800 -0.033 0.000 2.352 124 Q HA 0.126 4.463 4.340 -0.004 0.000 0.260 124 Q C -1.225 174.717 176.000 -0.097 0.000 0.976 124 Q CA 0.006 55.763 55.803 -0.076 0.000 0.881 124 Q CB 0.905 29.616 28.738 -0.045 0.000 1.235 124 Q HN 0.243 nan 8.270 nan 0.000 0.419 125 c N 4.247 122.738 118.600 -0.182 0.000 2.264 125 c HA 0.512 5.080 4.570 -0.004 0.000 0.324 125 c C -0.396 173.755 174.090 0.102 0.000 1.267 125 c CA -0.839 55.425 56.329 -0.108 0.000 1.618 125 c CB 0.266 42.522 42.510 -0.423 0.000 2.278 125 c HN 0.578 nan 8.230 nan 0.000 0.499 126 V N 6.129 126.156 119.914 0.188 0.000 2.435 126 V HA 0.357 4.475 4.120 -0.004 0.000 0.290 126 V C -2.217 174.004 176.094 0.211 0.000 1.030 126 V CA -1.839 60.581 62.300 0.199 0.000 0.881 126 V CB 1.575 33.462 31.823 0.106 0.000 0.983 126 V HN 0.653 nan 8.190 nan 0.000 0.445 127 P HA 0.094 nan 4.420 nan 0.000 0.263 127 P C -0.216 177.035 177.300 -0.081 0.000 1.195 127 P CA 0.621 63.547 63.100 -0.291 0.000 0.762 127 P CB 0.604 32.158 31.700 -0.242 0.000 0.799 128 H N 1.405 120.362 119.070 -0.188 0.000 2.274 128 H HA 0.138 4.692 4.556 -0.004 0.000 0.271 128 H C 0.181 175.460 175.328 -0.082 0.000 0.945 128 H CA 0.514 56.510 56.048 -0.087 0.000 1.200 128 H CB 0.299 30.037 29.762 -0.040 0.000 1.456 128 H HN 0.291 nan 8.280 nan 0.000 0.536 129 D N 0.337 120.741 120.400 0.007 0.000 2.377 129 D HA 0.021 4.659 4.640 -0.004 0.000 0.245 129 D C 0.954 177.212 176.300 -0.069 0.000 1.196 129 D CA -0.005 53.980 54.000 -0.026 0.000 0.962 129 D CB 0.890 41.702 40.800 0.021 0.000 1.127 129 D HN 0.284 nan 8.370 nan 0.000 0.471 130 Q N -0.216 119.558 119.800 -0.043 0.000 2.167 130 Q HA -0.016 4.321 4.340 -0.004 0.000 0.202 130 Q C 0.775 176.762 176.000 -0.022 0.000 0.970 130 Q CA 0.925 56.708 55.803 -0.033 0.000 0.855 130 Q CB 0.026 28.756 28.738 -0.014 0.000 0.911 130 Q HN 0.399 nan 8.270 nan 0.000 0.438 131 c N 1.211 119.802 118.600 -0.016 0.000 2.285 131 c HA 0.603 5.171 4.570 -0.004 0.000 0.361 131 c C 0.529 174.602 174.090 -0.028 0.000 1.361 131 c CA -1.372 54.955 56.329 -0.003 0.000 1.775 131 c CB -1.797 40.724 42.510 0.019 0.000 2.409 131 c HN 0.339 nan 8.230 nan 0.000 0.572 132 A N 0.796 123.558 122.820 -0.097 0.000 2.545 132 A HA 0.340 4.658 4.320 -0.004 0.000 0.253 132 A C 0.746 178.306 177.584 -0.041 0.000 1.074 132 A CA 0.039 51.935 52.037 -0.236 0.000 0.760 132 A CB -0.292 18.428 19.000 -0.467 0.000 1.005 132 A HN 0.906 nan 8.150 nan 0.000 0.506 133 c N 1.709 120.366 118.600 0.095 0.000 2.604 133 c HA 0.709 5.277 4.570 -0.004 0.000 0.396 133 c C 1.490 175.623 174.090 0.073 0.000 1.282 133 c CA 0.021 56.392 56.329 0.069 0.000 2.292 133 c CB -0.279 42.219 42.510 -0.020 0.000 2.633 133 c HN 2.517 nan 8.230 nan 0.000 0.620 134 G N 1.666 110.401 108.800 -0.109 0.000 2.225 134 G HA2 -0.140 3.818 3.960 -0.004 0.000 0.267 134 G HA3 -0.140 3.818 3.960 -0.004 0.000 0.267 134 G C -0.198 174.907 174.900 0.342 0.000 1.024 134 G CA 0.278 45.256 45.100 -0.203 0.000 0.784 134 G HN 1.393 nan 8.290 nan 0.000 0.507 135 V N 0.831 121.023 119.914 0.465 0.000 2.383 135 V HA 0.645 4.763 4.120 -0.004 0.000 0.275 135 V C 0.844 177.199 176.094 0.434 0.000 1.036 135 V CA -0.487 62.068 62.300 0.424 0.000 0.889 135 V CB 1.624 33.605 31.823 0.265 0.000 0.985 135 V HN 0.329 nan 8.190 nan 0.000 0.459 136 L N 3.708 125.182 121.223 0.418 0.000 2.304 136 L HA 0.851 5.189 4.340 -0.004 0.000 0.268 136 L C 0.084 177.069 176.870 0.192 0.000 1.010 136 L CA -0.181 54.796 54.840 0.229 0.000 0.813 136 L CB 2.506 44.690 42.059 0.208 0.000 1.315 136 L HN 0.757 nan 8.230 nan 0.000 0.445 137 T N -0.511 114.117 114.554 0.124 0.000 2.769 137 T HA 0.539 4.887 4.350 -0.004 0.000 0.306 137 T C -1.495 173.249 174.700 0.073 0.000 1.400 137 T CA -0.261 61.904 62.100 0.109 0.000 1.007 137 T CB 1.859 70.788 68.868 0.103 0.000 1.392 137 T HN 0.662 nan 8.240 nan 0.000 0.500 148 L N 2.261 123.422 121.223 -0.104 0.000 2.313 148 L HA 0.492 4.829 4.340 -0.004 0.000 0.283 148 L C -1.789 174.618 176.870 -0.770 0.000 1.013 148 L CA -1.744 52.759 54.840 -0.563 0.000 0.816 148 L CB 1.469 43.093 42.059 -0.725 0.000 1.236 148 L HN -0.018 nan 8.230 nan 0.000 0.419 149 P HA -0.138 nan 4.420 nan 0.000 0.221 149 P C 0.588 177.497 177.300 -0.652 0.000 1.145 149 P CA 1.299 63.507 63.100 -1.486 0.000 0.795 149 P CB 0.019 30.999 31.700 -1.201 0.000 0.775 150 W N -2.111 119.038 121.300 -0.252 0.000 2.996 150 W HA 0.294 4.952 4.660 -0.003 0.000 0.270 150 W C 0.450 176.944 176.519 -0.041 0.000 1.280 150 W CA -0.270 56.998 57.345 -0.129 0.000 1.549 150 W CB -1.286 28.112 29.460 -0.104 0.000 1.079 150 W HN -0.280 nan 8.180 nan 0.000 0.629 151 Q N 2.339 122.135 119.800 -0.007 0.000 2.337 151 Q HA 0.296 4.634 4.340 -0.004 0.000 0.270 151 Q C 0.050 176.238 176.000 0.313 0.000 1.002 151 Q CA 0.202 56.081 55.803 0.127 0.000 0.888 151 Q CB 1.860 30.550 28.738 -0.080 0.000 1.222 151 Q HN 0.237 nan 8.270 nan 0.000 0.400 152 V N -0.915 119.247 119.914 0.412 0.000 3.049 152 V HA 0.607 4.725 4.120 -0.004 0.000 0.309 152 V C -0.816 175.484 176.094 0.342 0.000 1.148 152 V CA -1.185 61.317 62.300 0.337 0.000 0.990 152 V CB 2.357 34.268 31.823 0.146 0.000 1.039 152 V HN 0.594 nan 8.190 nan 0.000 0.430 153 K N 2.639 123.030 120.400 -0.014 0.000 2.110 153 K HA 0.712 5.029 4.320 -0.004 0.000 0.263 153 K C -1.147 175.305 176.600 -0.247 0.000 0.975 153 K CA -0.690 55.435 56.287 -0.271 0.000 0.895 153 K CB 2.019 34.171 32.500 -0.579 0.000 1.060 153 K HN 0.652 nan 8.250 nan 0.000 0.448 154 L N 2.282 123.272 121.223 -0.388 0.000 2.272 154 L HA 0.327 4.664 4.340 -0.004 0.000 0.289 154 L C -0.274 176.176 176.870 -0.700 0.000 1.032 154 L CA -0.475 54.038 54.840 -0.543 0.000 0.810 154 L CB 1.469 43.061 42.059 -0.780 0.000 1.205 154 L HN 0.609 nan 8.230 nan 0.000 0.422 155 T N 1.675 116.066 114.554 -0.271 0.000 2.829 155 T HA 0.357 4.705 4.350 -0.004 0.000 0.280 155 T C -0.201 174.592 174.700 0.154 0.000 0.999 155 T CA -0.843 61.213 62.100 -0.073 0.000 0.983 155 T CB 1.699 70.507 68.868 -0.101 0.000 0.968 155 T HN 0.636 nan 8.240 nan 0.000 0.446 156 N N 0.268 119.060 118.700 0.154 0.000 2.491 156 N HA 0.227 4.964 4.740 -0.004 0.000 0.279 156 N C 1.369 176.841 175.510 -0.064 0.000 1.236 156 N CA -0.523 52.494 53.050 -0.055 0.000 0.982 156 N CB 0.205 38.335 38.487 -0.595 0.000 1.194 156 N HN 0.437 nan 8.380 nan 0.000 0.582 157 S N -1.456 114.197 115.700 -0.078 0.000 2.399 157 S HA -0.173 4.295 4.470 -0.004 0.000 0.231 157 S C 1.345 175.922 174.600 -0.037 0.000 1.022 157 S CA 1.128 59.305 58.200 -0.039 0.000 0.983 157 S CB -0.470 62.717 63.200 -0.022 0.000 0.803 157 S HN 0.708 nan 8.310 nan 0.000 0.480 158 E N 1.440 121.609 120.200 -0.051 0.000 2.427 158 E HA 0.218 4.566 4.350 -0.004 0.000 0.196 158 E C 1.351 177.934 176.600 -0.030 0.000 1.028 158 E CA 0.664 57.044 56.400 -0.033 0.000 0.864 158 E CB -0.493 29.190 29.700 -0.029 0.000 0.813 158 E HN 0.704 nan 8.360 nan 0.000 0.514 159 G N 0.327 109.105 108.800 -0.036 0.000 2.176 159 G HA2 -0.276 3.682 3.960 -0.004 0.000 0.232 159 G HA3 -0.276 3.682 3.960 -0.004 0.000 0.232 159 G C -0.058 174.826 174.900 -0.027 0.000 0.986 159 G CA 0.116 45.197 45.100 -0.032 0.000 0.643 159 G HN 0.226 nan 8.290 nan 0.000 0.522 160 K N 1.452 121.842 120.400 -0.016 0.000 2.258 160 K HA 0.407 4.725 4.320 -0.004 0.000 0.284 160 K C -0.721 175.914 176.600 0.057 0.000 1.051 160 K CA -0.663 55.632 56.287 0.013 0.000 0.923 160 K CB 0.833 33.347 32.500 0.023 0.000 1.046 160 K HN 0.107 nan 8.250 nan 0.000 0.474 161 D N 3.073 123.474 120.400 0.002 0.000 2.351 161 D HA 0.060 4.698 4.640 -0.004 0.000 0.251 161 D C 0.474 176.796 176.300 0.037 0.000 1.137 161 D CA 0.037 53.990 54.000 -0.077 0.000 0.879 161 D CB 0.506 41.203 40.800 -0.171 0.000 1.181 161 D HN 0.478 nan 8.370 nan 0.000 0.448 162 F N -0.965 118.973 119.950 -0.019 0.000 2.699 162 F HA 0.376 4.901 4.527 -0.004 0.000 0.295 162 F C 0.297 176.144 175.800 0.078 0.000 1.052 162 F CA -0.491 57.537 58.000 0.047 0.000 1.239 162 F CB 0.409 39.472 39.000 0.105 0.000 1.018 162 F HN 0.209 nan 8.300 nan 0.000 0.627 163 c N 0.763 119.117 118.600 -0.409 0.000 3.236 163 c HA 0.862 5.430 4.570 -0.004 0.000 0.312 163 c C 0.623 174.656 174.090 -0.096 0.000 1.374 163 c CA -0.469 55.782 56.329 -0.129 0.000 1.455 163 c CB 1.240 43.726 42.510 -0.039 0.000 1.834 163 c HN 0.661 nan 8.230 nan 0.000 0.460 164 G N -0.432 108.444 108.800 0.126 0.000 2.509 164 G HA2 0.800 4.757 3.960 -0.004 0.000 0.328 164 G HA3 0.800 4.757 3.960 -0.004 0.000 0.328 164 G C -0.616 174.390 174.900 0.178 0.000 1.194 164 G CA -0.029 45.246 45.100 0.291 0.000 0.967 164 G HN 1.319 nan 8.290 nan 0.000 0.488 165 G N -2.224 106.707 108.800 0.220 0.000 2.646 165 G HA2 0.589 4.547 3.960 -0.004 0.000 0.291 165 G HA3 0.589 4.547 3.960 -0.004 0.000 0.291 165 G C -1.971 173.031 174.900 0.169 0.000 1.445 165 G CA -0.311 44.879 45.100 0.151 0.000 0.814 165 G HN 1.274 nan 8.290 nan 0.000 0.495 166 V N 1.339 121.332 119.914 0.132 0.000 2.656 166 V HA 0.625 4.742 4.120 -0.004 0.000 0.307 166 V C -0.161 175.997 176.094 0.107 0.000 1.051 166 V CA -0.986 61.403 62.300 0.148 0.000 0.893 166 V CB 1.388 33.286 31.823 0.125 0.000 0.999 166 V HN 0.669 nan 8.190 nan 0.000 0.426 167 I N 7.361 128.015 120.570 0.140 0.000 2.533 167 I HA 0.199 4.366 4.170 -0.004 0.000 0.284 167 I C 1.131 177.265 176.117 0.029 0.000 1.109 167 I CA 0.521 61.877 61.300 0.094 0.000 1.412 167 I CB 0.984 39.053 38.000 0.115 0.000 1.396 167 I HN 0.749 nan 8.210 nan 0.000 0.543 168 I N 2.639 123.194 120.570 -0.025 0.000 4.456 168 I HA 0.407 4.575 4.170 -0.004 0.000 0.329 168 I C 0.603 176.672 176.117 -0.080 0.000 1.313 168 I CA -0.176 61.054 61.300 -0.118 0.000 1.205 168 I CB 0.449 38.276 38.000 -0.288 0.000 1.179 168 I HN 0.508 nan 8.210 nan 0.000 0.419 169 R N 1.620 122.128 120.500 0.013 0.000 2.774 169 R HA 0.199 4.536 4.340 -0.004 0.000 0.272 169 R C 0.887 177.245 176.300 0.097 0.000 1.000 169 R CA -0.321 55.818 56.100 0.065 0.000 0.906 169 R CB 1.693 32.059 30.300 0.111 0.000 1.227 169 R HN 0.176 nan 8.270 nan 0.000 0.468 170 E N 1.326 121.575 120.200 0.081 0.000 2.245 170 E HA -0.326 4.022 4.350 -0.004 0.000 0.217 170 E C 0.191 176.821 176.600 0.049 0.000 1.069 170 E CA 2.489 58.929 56.400 0.066 0.000 0.877 170 E CB -0.024 29.716 29.700 0.066 0.000 0.757 170 E HN 0.639 nan 8.360 nan 0.000 0.464 171 N N -1.131 117.597 118.700 0.047 0.000 2.299 171 N HA 0.102 4.840 4.740 -0.004 0.000 0.246 171 N C -1.148 174.131 175.510 -0.385 0.000 1.254 171 N CA -0.185 52.785 53.050 -0.134 0.000 0.879 171 N CB 0.121 38.492 38.487 -0.193 0.000 1.214 171 N HN -0.004 nan 8.380 nan 0.000 0.510 172 F N -0.027 119.909 119.950 -0.023 0.000 2.574 172 F HA 0.480 5.005 4.527 -0.003 0.000 0.313 172 F C -0.492 175.281 175.800 -0.046 0.000 1.130 172 F CA -0.891 57.083 58.000 -0.043 0.000 0.936 172 F CB 2.354 41.291 39.000 -0.105 0.000 1.219 172 F HN -0.298 nan 8.300 nan 0.000 0.445 173 V N 4.345 124.355 119.914 0.160 0.000 2.628 173 V HA 0.502 4.620 4.120 -0.004 0.000 0.306 173 V C -0.941 175.216 176.094 0.104 0.000 1.045 173 V CA -0.799 61.563 62.300 0.103 0.000 0.905 173 V CB 2.123 33.996 31.823 0.082 0.000 0.997 173 V HN 0.547 nan 8.190 nan 0.000 0.436 174 L N 4.508 125.767 121.223 0.059 0.000 2.309 174 L HA 0.837 5.175 4.340 -0.004 0.000 0.282 174 L C -0.011 176.921 176.870 0.103 0.000 1.036 174 L CA 0.991 55.875 54.840 0.074 0.000 0.806 174 L CB 1.801 43.866 42.059 0.011 0.000 1.220 174 L HN 0.845 nan 8.230 nan 0.000 0.429 175 T N 1.229 115.860 114.554 0.128 0.000 2.647 175 T HA 0.533 4.880 4.350 -0.004 0.000 0.295 175 T C -0.577 174.182 174.700 0.099 0.000 1.126 175 T CA 0.171 62.337 62.100 0.110 0.000 1.040 175 T CB 1.058 69.991 68.868 0.109 0.000 1.472 175 T HN 0.856 nan 8.240 nan 0.000 0.500 176 T N 0.049 114.645 114.554 0.071 0.000 2.828 176 T HA 0.615 4.963 4.350 -0.004 0.000 0.290 176 T C 1.591 176.280 174.700 -0.018 0.000 1.019 176 T CA 0.120 62.230 62.100 0.017 0.000 1.031 176 T CB 0.724 69.604 68.868 0.021 0.000 1.001 176 T HN 0.781 nan 8.240 nan 0.000 0.531 177 A N 1.482 124.202 122.820 -0.167 0.000 1.873 177 A HA 0.023 4.341 4.320 -0.004 0.000 0.215 177 A C 2.348 179.811 177.584 -0.201 0.000 1.186 177 A CA 1.522 53.366 52.037 -0.320 0.000 0.616 177 A CB -0.938 17.475 19.000 -0.978 0.000 0.823 177 A HN 0.872 nan 8.150 nan 0.000 0.442 178 K N -0.400 119.914 120.400 -0.143 0.000 2.059 178 K HA -0.195 4.123 4.320 -0.004 0.000 0.212 178 K C 1.968 178.604 176.600 0.060 0.000 1.050 178 K CA 1.890 58.179 56.287 0.003 0.000 0.927 178 K CB -0.928 31.606 32.500 0.057 0.000 0.714 178 K HN 0.588 nan 8.250 nan 0.000 0.447 179 c N 0.159 118.825 118.600 0.110 0.000 2.413 179 c HA -0.127 4.440 4.570 -0.004 0.000 0.276 179 c C 2.823 177.084 174.090 0.286 0.000 1.236 179 c CA 1.438 57.916 56.329 0.249 0.000 1.735 179 c CB -1.147 41.500 42.510 0.228 0.000 2.031 179 c HN 0.658 nan 8.230 nan 0.000 0.474 180 S N 0.372 116.175 115.700 0.172 0.000 2.474 180 S HA 0.020 4.488 4.470 -0.004 0.000 0.235 180 S C 1.325 175.987 174.600 0.104 0.000 0.997 180 S CA 1.142 59.440 58.200 0.163 0.000 0.949 180 S CB -0.519 62.754 63.200 0.121 0.000 0.766 180 S HN 0.661 nan 8.310 nan 0.000 0.517 181 L N 0.170 121.424 121.223 0.051 0.000 2.640 181 L HA 0.382 4.720 4.340 -0.004 0.000 0.230 181 L C 1.869 178.699 176.870 -0.067 0.000 1.123 181 L CA -0.005 54.840 54.840 0.009 0.000 0.900 181 L CB -0.132 41.940 42.059 0.021 0.000 1.146 181 L HN 0.264 nan 8.230 nan 0.000 0.484 182 L N -0.905 120.246 121.223 -0.121 0.000 2.109 182 L HA -0.063 4.275 4.340 -0.004 0.000 0.207 182 L C 0.287 176.747 176.870 -0.683 0.000 1.086 182 L CA 1.047 55.659 54.840 -0.381 0.000 0.760 182 L CB -0.035 41.763 42.059 -0.436 0.000 0.910 182 L HN 0.341 nan 8.230 nan 0.000 0.437 183 H N -3.402 115.506 119.070 -0.271 0.000 2.821 183 H HA 0.307 4.860 4.556 -0.004 0.000 0.373 183 H C 0.256 175.530 175.328 -0.090 0.000 1.165 183 H CA -0.695 55.222 56.048 -0.218 0.000 1.154 183 H CB 1.750 31.305 29.762 -0.345 0.000 1.765 183 H HN -0.244 nan 8.280 nan 0.000 0.549 184 R N 0.702 121.236 120.500 0.057 0.000 2.075 184 R HA 0.030 4.368 4.340 -0.004 0.000 0.226 184 R C -0.033 176.293 176.300 0.043 0.000 1.114 184 R CA 0.772 56.892 56.100 0.033 0.000 0.972 184 R CB 0.195 30.504 30.300 0.015 0.000 0.869 184 R HN 0.419 nan 8.270 nan 0.000 0.437 185 N N 1.110 119.841 118.700 0.051 0.000 2.501 185 N HA 0.157 4.894 4.740 -0.004 0.000 0.245 185 N C -1.028 174.523 175.510 0.068 0.000 0.974 185 N CA -0.552 52.521 53.050 0.038 0.000 0.941 185 N CB 0.789 39.286 38.487 0.016 0.000 1.122 185 N HN 0.240 nan 8.380 nan 0.000 0.507 186 I N 0.044 120.669 120.570 0.092 0.000 2.441 186 I HA 0.613 4.780 4.170 -0.004 0.000 0.295 186 I C -0.781 175.380 176.117 0.072 0.000 0.994 186 I CA -0.556 60.836 61.300 0.152 0.000 1.144 186 I CB 1.999 40.152 38.000 0.255 0.000 1.314 186 I HN 0.117 nan 8.210 nan 0.000 0.445 187 T N 5.196 119.781 114.554 0.052 0.000 2.812 187 T HA 0.423 4.771 4.350 -0.004 0.000 0.282 187 T C -0.089 174.589 174.700 -0.037 0.000 0.990 187 T CA -0.423 61.676 62.100 -0.002 0.000 0.960 187 T CB 1.935 70.791 68.868 -0.020 0.000 0.948 187 T HN 0.436 nan 8.240 nan 0.000 0.438 188 V N 4.638 124.529 119.914 -0.038 0.000 2.583 188 V HA 0.468 4.585 4.120 -0.004 0.000 0.287 188 V C 0.285 176.329 176.094 -0.084 0.000 1.051 188 V CA -0.252 62.015 62.300 -0.056 0.000 1.010 188 V CB 0.858 32.669 31.823 -0.020 0.000 0.988 188 V HN 0.894 nan 8.190 nan 0.000 0.478 189 K N 2.125 122.448 120.400 -0.130 0.000 2.469 189 K HA 0.785 5.103 4.320 -0.004 0.000 0.254 189 K C -1.077 175.399 176.600 -0.206 0.000 0.939 189 K CA -0.650 55.521 56.287 -0.193 0.000 0.812 189 K CB 2.450 34.780 32.500 -0.283 0.000 1.301 189 K HN 0.533 nan 8.250 nan 0.000 0.433 190 T N 1.092 115.513 114.554 -0.221 0.000 2.909 190 T HA 0.404 4.752 4.350 -0.004 0.000 0.299 190 T C -0.771 173.812 174.700 -0.194 0.000 1.073 190 T CA -0.510 61.534 62.100 -0.094 0.000 0.999 190 T CB 0.815 69.726 68.868 0.071 0.000 1.098 190 T HN 0.609 nan 8.240 nan 0.000 0.477 191 Y N 2.248 122.611 120.300 0.105 0.000 2.478 191 Y HA 0.368 4.916 4.550 -0.004 0.000 0.261 191 Y C 0.697 176.653 175.900 0.093 0.000 1.127 191 Y CA -0.768 57.377 58.100 0.074 0.000 1.288 191 Y CB 0.216 38.718 38.460 0.070 0.000 1.084 191 Y HN 0.668 nan 8.280 nan 0.000 0.530 192 F N 3.142 123.178 119.950 0.142 0.000 2.569 192 F HA -0.035 4.490 4.527 -0.003 0.000 0.395 192 F C 0.902 176.718 175.800 0.027 0.000 1.028 192 F CA 0.068 58.101 58.000 0.056 0.000 1.158 192 F CB 0.068 39.070 39.000 0.003 0.000 1.023 192 F HN 0.177 nan 8.300 nan 0.000 0.547 193 N N 3.477 121.820 118.700 -0.594 0.000 2.727 193 N HA -0.229 4.509 4.740 -0.004 0.000 0.251 193 N C -1.135 174.285 175.510 -0.150 0.000 1.040 193 N CA 0.564 53.351 53.050 -0.438 0.000 0.712 193 N CB -0.439 37.752 38.487 -0.493 0.000 0.912 193 N HN 0.597 nan 8.380 nan 0.000 0.545 197 Q N 1.450 121.283 119.800 0.054 0.000 2.225 197 Q HA 0.399 4.736 4.340 -0.004 0.000 0.222 197 Q C -1.056 174.953 176.000 0.015 0.000 0.887 197 Q CA 0.324 56.150 55.803 0.039 0.000 0.958 197 Q CB 0.180 28.927 28.738 0.016 0.000 1.058 197 Q HN 0.512 nan 8.270 nan 0.000 0.459 198 D N 1.088 121.496 120.400 0.012 0.000 2.978 198 D HA 0.136 4.773 4.640 -0.004 0.000 0.268 198 D C -2.702 173.565 176.300 -0.055 0.000 1.252 198 D CA -1.647 52.339 54.000 -0.024 0.000 0.771 198 D CB 0.967 41.755 40.800 -0.019 0.000 1.361 198 D HN -0.027 nan 8.370 nan 0.000 0.558 199 P HA 0.245 nan 4.420 nan 0.000 0.277 199 P C -0.271 176.922 177.300 -0.179 0.000 1.240 199 P CA -0.842 62.107 63.100 -0.250 0.000 0.798 199 P CB 1.227 32.576 31.700 -0.585 0.000 0.979 200 L N 3.372 124.506 121.223 -0.148 0.000 2.361 200 L HA 0.233 4.571 4.340 -0.004 0.000 0.278 200 L C -0.119 176.688 176.870 -0.105 0.000 1.113 200 L CA 0.431 55.216 54.840 -0.091 0.000 0.849 200 L CB -0.347 41.686 42.059 -0.043 0.000 1.155 200 L HN 0.242 nan 8.230 nan 0.000 0.452 201 M N 7.169 126.722 119.600 -0.078 0.000 2.300 201 M HA 0.467 4.945 4.480 -0.004 0.000 0.348 201 M C -0.651 175.637 176.300 -0.020 0.000 1.151 201 M CA -0.203 55.057 55.300 -0.066 0.000 1.046 201 M CB 1.249 33.812 32.600 -0.061 0.000 1.647 201 M HN 0.450 nan 8.290 nan 0.000 0.451 202 I N 1.880 122.442 120.570 -0.013 0.000 2.534 202 I HA 0.354 4.522 4.170 -0.004 0.000 0.288 202 I C -0.055 176.064 176.117 0.003 0.000 1.077 202 I CA -0.793 60.521 61.300 0.023 0.000 1.051 202 I CB 2.630 40.650 38.000 0.033 0.000 1.234 202 I HN 0.623 nan 8.210 nan 0.000 0.425 203 K N 5.648 126.053 120.400 0.009 0.000 2.237 203 K HA 0.394 4.712 4.320 -0.004 0.000 0.270 203 K C -0.650 175.916 176.600 -0.057 0.000 1.015 203 K CA -0.480 55.794 56.287 -0.022 0.000 0.949 203 K CB 0.859 33.344 32.500 -0.025 0.000 0.976 203 K HN 0.407 nan 8.250 nan 0.000 0.472 204 I N 4.773 125.309 120.570 -0.057 0.000 2.297 204 I HA -0.001 4.167 4.170 -0.004 0.000 0.291 204 I C 1.570 177.600 176.117 -0.144 0.000 1.033 204 I CA 0.001 61.254 61.300 -0.078 0.000 1.253 204 I CB 0.766 38.754 38.000 -0.020 0.000 1.396 204 I HN 0.850 nan 8.210 nan 0.000 0.476 205 T N 2.878 117.288 114.554 -0.240 0.000 2.978 205 T HA 0.036 4.384 4.350 -0.004 0.000 0.262 205 T C 0.521 174.790 174.700 -0.720 0.000 1.063 205 T CA 0.854 62.668 62.100 -0.477 0.000 1.140 205 T CB -0.076 68.451 68.868 -0.568 0.000 0.886 205 T HN 0.601 nan 8.240 nan 0.000 0.470 206 H N -0.928 118.099 119.070 -0.071 0.000 2.930 206 H HA 0.700 5.254 4.556 -0.004 0.000 0.371 206 H C -1.562 173.696 175.328 -0.117 0.000 1.169 206 H CA -0.992 54.990 56.048 -0.111 0.000 1.157 206 H CB 2.338 32.040 29.762 -0.100 0.000 1.789 206 H HN -0.000 nan 8.280 nan 0.000 0.547 207 V N 2.940 122.804 119.914 -0.083 0.000 2.487 207 V HA 0.210 4.328 4.120 -0.004 0.000 0.298 207 V C -0.576 175.423 176.094 -0.158 0.000 1.028 207 V CA -0.745 61.537 62.300 -0.030 0.000 0.860 207 V CB 1.262 33.105 31.823 0.032 0.000 0.991 207 V HN 0.821 nan 8.190 nan 0.000 0.427 208 H N 3.694 122.896 119.070 0.220 0.000 2.697 208 H HA 0.368 4.922 4.556 -0.004 0.000 0.270 208 H C -0.419 175.127 175.328 0.362 0.000 1.188 208 H CA -0.390 55.812 56.048 0.258 0.000 1.322 208 H CB 1.669 31.562 29.762 0.218 0.000 1.405 208 H HN 0.388 nan 8.280 nan 0.000 0.502 209 V N 3.130 123.245 119.914 0.335 0.000 2.715 209 V HA -0.082 4.036 4.120 -0.004 0.000 0.299 209 V C 1.194 177.485 176.094 0.328 0.000 1.054 209 V CA -0.210 62.253 62.300 0.272 0.000 1.077 209 V CB 0.691 32.602 31.823 0.147 0.000 0.972 209 V HN 0.719 nan 8.190 nan 0.000 0.484 210 H N 5.774 124.878 119.070 0.057 0.000 3.064 210 H HA -0.018 4.536 4.556 -0.004 0.000 0.329 210 H C 1.334 176.637 175.328 -0.042 0.000 1.020 210 H CA 0.491 56.364 56.048 -0.293 0.000 1.402 210 H CB 0.869 30.237 29.762 -0.657 0.000 1.379 210 H HN 0.795 nan 8.280 nan 0.000 0.594 211 M N 3.862 123.231 119.600 -0.384 0.000 2.446 211 M HA -0.066 4.412 4.480 -0.004 0.000 0.263 211 M C 0.168 176.482 176.300 0.024 0.000 1.066 211 M CA 1.459 56.690 55.300 -0.115 0.000 1.087 211 M CB 0.099 32.600 32.600 -0.165 0.000 1.406 211 M HN 0.259 nan 8.290 nan 0.000 0.459 212 R N 0.081 120.712 120.500 0.218 0.000 2.629 212 R HA 0.208 4.546 4.340 -0.004 0.000 0.386 212 R C -0.728 175.703 176.300 0.219 0.000 1.071 212 R CA -0.441 55.791 56.100 0.220 0.000 1.104 212 R CB -0.726 29.700 30.300 0.210 0.000 1.370 212 R HN 0.386 nan 8.270 nan 0.000 0.574 213 Y N 1.992 122.367 120.300 0.124 0.000 2.620 213 Y HA 0.041 4.589 4.550 -0.004 0.000 0.330 213 Y C -0.483 175.432 175.900 0.027 0.000 1.186 213 Y CA -0.376 57.749 58.100 0.041 0.000 1.467 213 Y CB 0.397 38.887 38.460 0.049 0.000 1.262 213 Y HN 0.011 nan 8.280 nan 0.000 0.550 214 D N 4.533 124.582 120.400 -0.585 0.000 2.620 214 D HA 0.502 5.140 4.640 -0.004 0.000 0.252 214 D C 0.244 176.109 176.300 -0.726 0.000 1.207 214 D CA 0.123 53.768 54.000 -0.592 0.000 0.884 214 D CB 1.483 42.140 40.800 -0.238 0.000 1.262 214 D HN 0.680 nan 8.370 nan 0.000 0.552 215 A N 3.476 125.826 122.820 -0.784 0.000 1.902 215 A HA -0.143 4.174 4.320 -0.004 0.000 0.217 215 A C 1.756 179.254 177.584 -0.145 0.000 1.181 215 A CA 1.731 53.535 52.037 -0.389 0.000 0.623 215 A CB -0.480 18.415 19.000 -0.175 0.000 0.818 215 A HN 0.681 nan 8.150 nan 0.000 0.443 216 D N 0.090 120.408 120.400 -0.138 0.000 2.088 216 D HA -0.094 4.544 4.640 -0.004 0.000 0.191 216 D C 2.030 178.299 176.300 -0.051 0.000 0.992 216 D CA 2.214 56.172 54.000 -0.071 0.000 0.831 216 D CB -0.377 40.383 40.800 -0.066 0.000 0.973 216 D HN 0.302 nan 8.370 nan 0.000 0.447 217 A N -0.973 121.808 122.820 -0.064 0.000 2.015 217 A HA 0.272 4.590 4.320 -0.004 0.000 0.219 217 A C 1.947 179.523 177.584 -0.015 0.000 1.163 217 A CA 1.737 53.752 52.037 -0.037 0.000 0.646 217 A CB -0.724 18.251 19.000 -0.042 0.000 0.806 217 A HN 0.760 nan 8.150 nan 0.000 0.448 218 G N -0.651 108.139 108.800 -0.016 0.000 2.147 218 G HA2 -0.229 3.728 3.960 -0.004 0.000 0.244 218 G HA3 -0.229 3.728 3.960 -0.004 0.000 0.244 218 G C -0.207 174.739 174.900 0.077 0.000 1.005 218 G CA 0.348 45.484 45.100 0.060 0.000 0.713 218 G HN 0.656 nan 8.290 nan 0.000 0.515 219 E N 0.504 120.724 120.200 0.034 0.000 2.331 219 E HA 0.395 4.743 4.350 -0.004 0.000 0.272 219 E C 0.646 177.298 176.600 0.086 0.000 1.036 219 E CA -0.530 55.892 56.400 0.037 0.000 0.864 219 E CB 0.337 30.034 29.700 -0.006 0.000 1.035 219 E HN 0.262 nan 8.360 nan 0.000 0.408 220 N N 2.512 121.228 118.700 0.027 0.000 2.725 220 N HA -0.187 4.551 4.740 -0.004 0.000 0.251 220 N C -0.934 174.544 175.510 -0.054 0.000 1.031 220 N CA 0.731 53.712 53.050 -0.115 0.000 0.720 220 N CB -0.942 37.349 38.487 -0.327 0.000 0.930 220 N HN 0.524 nan 8.380 nan 0.000 0.543 221 D N 1.101 121.496 120.400 -0.010 0.000 2.619 221 D HA 0.369 5.007 4.640 -0.004 0.000 0.224 221 D C -0.139 176.059 176.300 -0.171 0.000 1.133 221 D CA 0.134 54.091 54.000 -0.070 0.000 1.017 221 D CB -0.160 40.667 40.800 0.046 0.000 1.077 221 D HN 0.373 nan 8.370 nan 0.000 0.503 222 L N 0.539 121.632 121.223 -0.216 0.000 2.415 222 L HA 0.574 4.912 4.340 -0.004 0.000 0.256 222 L C -0.345 176.590 176.870 0.108 0.000 1.010 222 L CA -0.953 53.846 54.840 -0.067 0.000 0.826 222 L CB 2.276 44.278 42.059 -0.094 0.000 1.405 222 L HN 0.107 nan 8.230 nan 0.000 0.410 223 S N 0.890 116.766 115.700 0.294 0.000 2.541 223 S HA 0.733 5.201 4.470 -0.004 0.000 0.271 223 S C -1.274 173.573 174.600 0.412 0.000 1.133 223 S CA -0.856 57.604 58.200 0.435 0.000 0.876 223 S CB 1.712 65.047 63.200 0.226 0.000 1.105 223 S HN 0.480 nan 8.310 nan 0.000 0.470 224 L N 2.192 123.653 121.223 0.398 0.000 2.295 224 L HA 0.554 4.892 4.340 -0.004 0.000 0.285 224 L C -0.926 176.172 176.870 0.380 0.000 1.035 224 L CA -0.795 54.194 54.840 0.249 0.000 0.806 224 L CB 1.310 43.332 42.059 -0.061 0.000 1.214 224 L HN 0.587 nan 8.230 nan 0.000 0.426 225 L N 3.588 125.003 121.223 0.320 0.000 2.280 225 L HA 0.432 4.769 4.340 -0.004 0.000 0.287 225 L C 0.104 177.056 176.870 0.137 0.000 1.023 225 L CA -0.404 54.574 54.840 0.231 0.000 0.819 225 L CB 1.527 43.665 42.059 0.132 0.000 1.212 225 L HN 0.605 nan 8.230 nan 0.000 0.420 226 E N 3.589 123.818 120.200 0.047 0.000 2.289 226 E HA 0.254 4.602 4.350 -0.004 0.000 0.278 226 E C -0.926 175.509 176.600 -0.275 0.000 1.032 226 E CA -0.772 55.364 56.400 -0.440 0.000 0.854 226 E CB 1.009 30.542 29.700 -0.278 0.000 1.046 226 E HN 0.364 nan 8.360 nan 0.000 0.409 227 L N 4.181 125.200 121.223 -0.341 0.000 2.326 227 L HA 0.087 4.425 4.340 -0.004 0.000 0.278 227 L C 1.564 178.300 176.870 -0.223 0.000 1.092 227 L CA 0.557 55.280 54.840 -0.194 0.000 0.810 227 L CB 1.051 43.036 42.059 -0.122 0.000 1.153 227 L HN 0.847 nan 8.230 nan 0.000 0.439 228 E N 2.781 122.854 120.200 -0.212 0.000 2.085 228 E HA -0.169 4.179 4.350 -0.004 0.000 0.194 228 E C -0.529 175.724 176.600 -0.577 0.000 0.994 228 E CA 1.488 57.658 56.400 -0.385 0.000 0.801 228 E CB 0.253 29.761 29.700 -0.320 0.000 0.743 228 E HN 0.585 nan 8.360 nan 0.000 0.453 229 W N 0.370 121.630 121.300 -0.067 0.000 2.739 229 W HA 0.351 5.009 4.660 -0.003 0.000 0.331 229 W C -2.238 174.248 176.519 -0.056 0.000 1.049 229 W CA -2.505 54.809 57.345 -0.052 0.000 1.234 229 W CB 1.305 30.742 29.460 -0.039 0.000 1.404 229 W HN -0.076 nan 8.180 nan 0.000 0.477 230 P HA -0.050 nan 4.420 nan 0.000 0.267 230 P C -0.045 177.319 177.300 0.108 0.000 1.201 230 P CA 0.132 63.300 63.100 0.115 0.000 0.775 230 P CB 0.542 32.313 31.700 0.118 0.000 0.854 231 I N 2.524 123.135 120.570 0.068 0.000 2.529 231 I HA 0.021 4.189 4.170 -0.004 0.000 0.284 231 I C 0.991 177.139 176.117 0.051 0.000 1.082 231 I CA 0.058 61.392 61.300 0.056 0.000 1.406 231 I CB 0.075 38.102 38.000 0.046 0.000 1.405 231 I HN 0.285 nan 8.210 nan 0.000 0.548 232 Q N 5.061 124.887 119.800 0.044 0.000 2.402 232 Q HA 0.168 4.506 4.340 -0.004 0.000 0.238 232 Q C -0.551 175.475 176.000 0.044 0.000 1.126 232 Q CA -0.165 55.660 55.803 0.036 0.000 0.904 232 Q CB 0.654 29.405 28.738 0.022 0.000 1.357 232 Q HN 0.559 nan 8.270 nan 0.000 0.491 233 c N 4.534 123.157 118.600 0.038 0.000 2.601 233 c HA 0.229 4.797 4.570 -0.004 0.000 0.409 233 c C -0.375 173.737 174.090 0.036 0.000 1.293 233 c CA -0.964 55.387 56.329 0.037 0.000 2.101 233 c CB 0.132 42.658 42.510 0.027 0.000 2.639 233 c HN 0.658 nan 8.230 nan 0.000 0.592 234 P HA 0.129 nan 4.420 nan 0.000 0.259 234 P C 1.342 178.732 177.300 0.149 0.000 1.233 234 P CA 0.702 63.847 63.100 0.076 0.000 0.827 234 P CB 0.142 31.889 31.700 0.077 0.000 1.154 235 G N 1.306 110.185 108.800 0.132 0.000 2.421 235 G HA2 -0.209 3.749 3.960 -0.004 0.000 0.216 235 G HA3 -0.209 3.749 3.960 -0.004 0.000 0.216 235 G C 1.663 176.702 174.900 0.231 0.000 1.171 235 G CA 0.993 46.189 45.100 0.160 0.000 0.775 235 G HN 0.347 nan 8.290 nan 0.000 0.543 236 A N -0.494 122.424 122.820 0.164 0.000 1.970 236 A HA 0.545 4.863 4.320 -0.004 0.000 0.216 236 A C 1.335 179.046 177.584 0.210 0.000 1.170 236 A CA 1.745 53.882 52.037 0.167 0.000 0.645 236 A CB -0.238 18.811 19.000 0.082 0.000 0.816 236 A HN 1.394 nan 8.150 nan 0.000 0.447 237 G N -2.470 106.385 108.800 0.092 0.000 2.342 237 G HA2 0.480 4.438 3.960 -0.004 0.000 0.297 237 G HA3 0.480 4.438 3.960 -0.004 0.000 0.297 237 G C -1.838 172.989 174.900 -0.121 0.000 1.313 237 G CA -0.591 44.425 45.100 -0.141 0.000 0.830 237 G HN 0.404 nan 8.290 nan 0.000 0.506 238 L N 1.017 122.161 121.223 -0.132 0.000 2.505 238 L HA 0.521 4.859 4.340 -0.004 0.000 0.259 238 L C -2.416 174.563 176.870 0.182 0.000 0.952 238 L CA -1.927 52.939 54.840 0.043 0.000 0.840 238 L CB 3.496 45.613 42.059 0.096 0.000 1.358 238 L HN 0.415 nan 8.230 nan 0.000 0.409 239 P HA 0.088 nan 4.420 nan 0.000 0.274 239 P C -0.579 176.701 177.300 -0.034 0.000 1.231 239 P CA -0.145 63.003 63.100 0.080 0.000 0.790 239 P CB 1.789 33.497 31.700 0.014 0.000 0.951 240 V N 2.975 122.722 119.914 -0.278 0.000 2.732 240 V HA 0.092 4.210 4.120 -0.004 0.000 0.297 240 V C 0.134 175.974 176.094 -0.422 0.000 1.060 240 V CA -0.316 61.519 62.300 -0.775 0.000 1.038 240 V CB 0.555 31.752 31.823 -1.042 0.000 1.003 240 V HN 0.693 nan 8.190 nan 0.000 0.481 241 c N 4.548 122.858 118.600 -0.483 0.000 2.662 241 c HA 0.419 4.986 4.570 -0.004 0.000 0.420 241 c C 0.809 174.851 174.090 -0.081 0.000 1.314 241 c CA -0.237 55.880 56.329 -0.352 0.000 1.963 241 c CB -0.330 41.641 42.510 -0.897 0.000 2.686 241 c HN 0.989 nan 8.230 nan 0.000 0.609 242 T N 1.734 116.343 114.554 0.092 0.000 2.758 242 T HA 0.569 4.916 4.350 -0.004 0.000 0.285 242 T C -2.460 172.461 174.700 0.369 0.000 0.981 242 T CA -1.403 60.837 62.100 0.233 0.000 0.965 242 T CB 1.312 70.299 68.868 0.200 0.000 0.927 242 T HN 0.560 nan 8.240 nan 0.000 0.448 243 P HA 0.325 nan 4.420 nan 0.000 0.281 243 P C -0.293 176.962 177.300 -0.075 0.000 1.249 243 P CA -0.534 62.724 63.100 0.264 0.000 0.810 243 P CB 0.847 32.737 31.700 0.316 0.000 1.008 244 E N 1.146 121.012 120.200 -0.556 0.000 2.392 244 E HA 0.089 4.436 4.350 -0.004 0.000 0.259 244 E C 1.292 177.798 176.600 -0.155 0.000 1.108 244 E CA -0.448 55.675 56.400 -0.463 0.000 0.916 244 E CB 0.627 29.857 29.700 -0.783 0.000 0.989 244 E HN 0.383 nan 8.360 nan 0.000 0.432 245 K N 1.381 121.714 120.400 -0.112 0.000 2.001 245 K HA -0.267 4.050 4.320 -0.004 0.000 0.214 245 K C 0.985 177.587 176.600 0.002 0.000 1.050 245 K CA 2.205 58.463 56.287 -0.049 0.000 0.934 245 K CB -0.241 32.223 32.500 -0.060 0.000 0.718 245 K HN 0.610 nan 8.250 nan 0.000 0.443 246 D N -0.078 120.335 120.400 0.021 0.000 2.117 246 D HA -0.152 4.486 4.640 -0.004 0.000 0.198 246 D C 1.699 178.084 176.300 0.142 0.000 0.982 246 D CA 0.908 54.974 54.000 0.109 0.000 0.828 246 D CB -0.365 40.420 40.800 -0.024 0.000 0.967 246 D HN 0.270 nan 8.370 nan 0.000 0.464 247 F N 1.890 121.792 119.950 -0.081 0.000 2.065 247 F HA -0.286 4.239 4.527 -0.004 0.000 0.298 247 F C 2.239 177.949 175.800 -0.151 0.000 1.112 247 F CA 2.128 60.057 58.000 -0.118 0.000 1.212 247 F CB -0.186 38.740 39.000 -0.122 0.000 0.975 247 F HN -0.041 nan 8.300 nan 0.000 0.476 248 A N -0.048 122.714 122.820 -0.097 0.000 1.883 248 A HA -0.224 4.094 4.320 -0.004 0.000 0.217 248 A C 2.025 179.451 177.584 -0.263 0.000 1.186 248 A CA 2.003 53.913 52.037 -0.211 0.000 0.624 248 A CB -0.884 18.084 19.000 -0.053 0.000 0.822 248 A HN 0.625 nan 8.150 nan 0.000 0.444 249 E N -2.045 118.038 120.200 -0.194 0.000 2.478 249 E HA -0.011 4.336 4.350 -0.004 0.000 0.194 249 E C 0.973 177.267 176.600 -0.510 0.000 1.045 249 E CA 0.633 56.837 56.400 -0.327 0.000 0.868 249 E CB 0.054 29.575 29.700 -0.299 0.000 0.885 249 E HN 0.860 nan 8.360 nan 0.000 0.505 250 H N -1.816 117.127 119.070 -0.211 0.000 3.205 250 H HA 0.155 4.709 4.556 -0.004 0.000 0.252 250 H C 1.077 176.271 175.328 -0.224 0.000 1.015 250 H CA 0.058 55.997 56.048 -0.181 0.000 1.192 250 H CB 0.706 30.389 29.762 -0.133 0.000 1.474 250 H HN -0.045 nan 8.280 nan 0.000 0.484 251 L N -0.549 120.517 121.223 -0.261 0.000 2.433 251 L HA 0.190 4.528 4.340 -0.004 0.000 0.200 251 L C 1.699 178.328 176.870 -0.402 0.000 1.059 251 L CA 0.813 55.432 54.840 -0.370 0.000 0.835 251 L CB -0.262 41.430 42.059 -0.612 0.000 1.076 251 L HN 0.152 nan 8.230 nan 0.000 0.481 252 L N -1.072 119.825 121.223 -0.543 0.000 2.013 252 L HA -0.092 4.246 4.340 -0.004 0.000 0.204 252 L C 2.324 179.069 176.870 -0.208 0.000 1.081 252 L CA 1.282 55.899 54.840 -0.370 0.000 0.751 252 L CB -0.427 41.396 42.059 -0.393 0.000 0.901 252 L HN 0.109 nan 8.230 nan 0.000 0.440 253 I N 0.161 120.598 120.570 -0.222 0.000 2.142 253 I HA -0.176 3.991 4.170 -0.004 0.000 0.240 253 I C -0.435 175.601 176.117 -0.135 0.000 1.078 253 I CA 1.320 62.516 61.300 -0.174 0.000 1.343 253 I CB -1.457 36.361 38.000 -0.304 0.000 1.046 253 I HN 0.266 nan 8.210 nan 0.000 0.405 254 P HA -0.019 nan 4.420 nan 0.000 0.229 254 P C 1.207 178.460 177.300 -0.079 0.000 1.160 254 P CA 1.195 64.224 63.100 -0.118 0.000 0.777 254 P CB 0.061 31.673 31.700 -0.147 0.000 0.814 255 R N -1.950 118.499 120.500 -0.084 0.000 2.225 255 R HA 0.224 4.561 4.340 -0.004 0.000 0.194 255 R C 0.448 176.724 176.300 -0.040 0.000 0.949 255 R CA 0.575 56.641 56.100 -0.058 0.000 1.088 255 R CB -0.094 30.168 30.300 -0.064 0.000 1.106 255 R HN 0.017 nan 8.270 nan 0.000 0.566 256 T N 1.218 115.745 114.554 -0.045 0.000 2.902 256 T HA 0.318 4.666 4.350 -0.004 0.000 0.283 256 T C -0.359 174.344 174.700 0.005 0.000 1.009 256 T CA -0.563 61.524 62.100 -0.021 0.000 1.051 256 T CB 2.218 71.069 68.868 -0.029 0.000 0.999 256 T HN 0.004 nan 8.240 nan 0.000 0.474 257 R N 0.754 121.269 120.500 0.025 0.000 2.594 257 R HA 0.530 4.868 4.340 -0.004 0.000 0.272 257 R C 0.554 176.907 176.300 0.088 0.000 1.074 257 R CA 0.041 56.174 56.100 0.054 0.000 1.105 257 R CB 0.310 30.646 30.300 0.060 0.000 1.008 257 R HN 0.807 nan 8.270 nan 0.000 0.472 258 G N 2.303 111.168 108.800 0.108 0.000 2.537 258 G HA2 0.556 4.514 3.960 -0.004 0.000 0.323 258 G HA3 0.556 4.514 3.960 -0.004 0.000 0.323 258 G C -1.269 173.733 174.900 0.170 0.000 1.207 258 G CA -0.749 44.444 45.100 0.155 0.000 0.976 258 G HN 0.428 nan 8.290 nan 0.000 0.487 259 L N 0.818 122.168 121.223 0.211 0.000 2.343 259 L HA 0.342 4.679 4.340 -0.004 0.000 0.278 259 L C -0.968 175.919 176.870 0.029 0.000 0.996 259 L CA -0.856 54.070 54.840 0.145 0.000 0.831 259 L CB 1.936 44.108 42.059 0.189 0.000 1.232 259 L HN 0.305 nan 8.230 nan 0.000 0.413 260 L N 4.659 125.829 121.223 -0.089 0.000 2.259 260 L HA 0.446 4.783 4.340 -0.004 0.000 0.288 260 L C 0.112 176.797 176.870 -0.309 0.000 1.051 260 L CA 0.180 54.818 54.840 -0.336 0.000 0.824 260 L CB 0.976 42.626 42.059 -0.681 0.000 1.206 260 L HN 0.623 nan 8.230 nan 0.000 0.429 261 S N 3.130 118.698 115.700 -0.221 0.000 2.513 261 S HA 1.045 5.513 4.470 -0.004 0.000 0.299 261 S C -0.228 174.299 174.600 -0.121 0.000 1.087 261 S CA -0.006 58.151 58.200 -0.071 0.000 1.012 261 S CB 1.902 65.049 63.200 -0.088 0.000 1.044 261 S HN 1.146 nan 8.310 nan 0.000 0.485 262 G N 0.761 109.567 108.800 0.010 0.000 2.340 262 G HA2 0.455 4.413 3.960 -0.004 0.000 0.299 262 G HA3 0.455 4.413 3.960 -0.004 0.000 0.299 262 G C -2.170 172.632 174.900 -0.164 0.000 1.291 262 G CA -1.072 43.950 45.100 -0.130 0.000 0.841 262 G HN 0.686 nan 8.290 nan 0.000 0.500 263 W N 0.726 122.146 121.300 0.200 0.000 2.376 263 W HA 0.635 5.293 4.660 -0.004 0.000 0.322 263 W C 0.681 177.198 176.519 -0.004 0.000 1.160 263 W CA -0.133 57.256 57.345 0.073 0.000 1.218 263 W CB 1.468 30.955 29.460 0.044 0.000 1.205 263 W HN 0.752 nan 8.180 nan 0.000 0.559 264 A N 3.377 126.259 122.820 0.102 0.000 2.546 264 A HA 0.044 4.362 4.320 -0.004 0.000 0.243 264 A C 1.581 179.131 177.584 -0.057 0.000 1.063 264 A CA -0.088 51.855 52.037 -0.156 0.000 0.757 264 A CB 0.179 19.064 19.000 -0.193 0.000 0.991 264 A HN 0.948 nan 8.150 nan 0.000 0.503 265 R N 1.495 121.927 120.500 -0.113 0.000 2.148 265 R HA -0.106 4.231 4.340 -0.004 0.000 0.227 265 R C 0.341 176.631 176.300 -0.017 0.000 1.103 265 R CA 1.651 57.742 56.100 -0.014 0.000 0.983 265 R CB -0.040 30.257 30.300 -0.005 0.000 0.874 265 R HN 0.999 nan 8.270 nan 0.000 0.451 275 T N 2.707 117.249 114.554 -0.019 0.000 2.840 275 T HA 0.829 5.176 4.350 -0.004 0.000 0.287 275 T C -0.838 174.028 174.700 0.276 0.000 0.991 275 T CA -0.048 62.109 62.100 0.095 0.000 0.964 275 T CB 0.783 69.703 68.868 0.087 0.000 0.954 275 T HN 0.650 nan 8.240 nan 0.000 0.438 276 T N 6.124 120.800 114.554 0.203 0.000 2.841 276 T HA 0.724 5.072 4.350 -0.004 0.000 0.283 276 T C -0.722 174.125 174.700 0.245 0.000 1.000 276 T CA -0.974 61.261 62.100 0.225 0.000 0.977 276 T CB 1.101 70.008 68.868 0.065 0.000 0.979 276 T HN 0.436 nan 8.240 nan 0.000 0.446 277 R N 2.196 122.879 120.500 0.305 0.000 2.651 277 R HA 0.470 4.808 4.340 -0.004 0.000 0.278 277 R C -3.104 173.287 176.300 0.152 0.000 1.010 277 R CA -2.396 53.850 56.100 0.244 0.000 0.896 277 R CB 1.635 32.163 30.300 0.381 0.000 1.211 277 R HN 0.358 nan 8.270 nan 0.000 0.456 278 P HA 0.108 nan 4.420 nan 0.000 0.269 278 P C -0.492 176.859 177.300 0.085 0.000 1.209 278 P CA -0.275 62.888 63.100 0.105 0.000 0.776 278 P CB 0.691 32.451 31.700 0.099 0.000 0.876 279 V N -1.239 118.716 119.914 0.068 0.000 3.114 279 V HA 0.937 5.055 4.120 -0.004 0.000 0.308 279 V C -0.608 175.523 176.094 0.062 0.000 1.168 279 V CA -0.787 61.543 62.300 0.051 0.000 1.015 279 V CB 1.919 33.743 31.823 0.001 0.000 1.050 279 V HN 0.689 nan 8.190 nan 0.000 0.433 280 T N 0.325 114.914 114.554 0.059 0.000 2.896 280 T HA 0.731 5.079 4.350 -0.004 0.000 0.297 280 T C -0.853 173.890 174.700 0.071 0.000 1.108 280 T CA -0.690 61.446 62.100 0.060 0.000 1.004 280 T CB 1.716 70.612 68.868 0.047 0.000 1.159 280 T HN 1.406 nan 8.240 nan 0.000 0.499 281 L N 2.122 123.388 121.223 0.071 0.000 2.380 281 L HA 0.678 5.016 4.340 -0.004 0.000 0.273 281 L C -0.849 176.061 176.870 0.066 0.000 1.138 281 L CA -0.030 54.866 54.840 0.094 0.000 0.832 281 L CB 0.666 42.757 42.059 0.052 0.000 1.124 281 L HN 0.664 nan 8.230 nan 0.000 0.454 282 V N 4.609 124.572 119.914 0.082 0.000 2.588 282 V HA 0.450 4.568 4.120 -0.004 0.000 0.304 282 V C -0.151 175.979 176.094 0.060 0.000 1.042 282 V CA -0.951 61.382 62.300 0.055 0.000 0.877 282 V CB 1.653 33.505 31.823 0.048 0.000 0.996 282 V HN 0.742 nan 8.190 nan 0.000 0.425 283 E N 2.482 122.703 120.200 0.035 0.000 2.392 283 E HA 0.173 4.521 4.350 -0.004 0.000 0.259 283 E C 1.319 177.938 176.600 0.032 0.000 1.108 283 E CA 0.458 56.875 56.400 0.027 0.000 0.916 283 E CB 1.237 30.941 29.700 0.007 0.000 0.989 283 E HN 0.820 nan 8.360 nan 0.000 0.432 284 G N 1.506 110.324 108.800 0.030 0.000 2.442 284 G HA2 -0.320 3.638 3.960 -0.004 0.000 0.219 284 G HA3 -0.320 3.638 3.960 -0.004 0.000 0.219 284 G C 1.300 176.212 174.900 0.020 0.000 1.141 284 G CA 0.919 46.038 45.100 0.030 0.000 0.763 284 G HN 0.629 nan 8.290 nan 0.000 0.554 285 E N 0.238 120.446 120.200 0.014 0.000 2.031 285 E HA -0.182 4.166 4.350 -0.004 0.000 0.193 285 E C 2.269 178.877 176.600 0.013 0.000 0.994 285 E CA 1.368 57.775 56.400 0.011 0.000 0.800 285 E CB -0.214 29.490 29.700 0.006 0.000 0.752 285 E HN 0.630 nan 8.360 nan 0.000 0.447 286 E N 0.004 120.213 120.200 0.015 0.000 2.047 286 E HA -0.214 4.134 4.350 -0.004 0.000 0.191 286 E C 2.284 178.896 176.600 0.021 0.000 0.987 286 E CA 1.336 57.746 56.400 0.017 0.000 0.799 286 E CB -0.282 29.429 29.700 0.018 0.000 0.752 286 E HN 0.402 nan 8.360 nan 0.000 0.449 287 c N 0.509 119.123 118.600 0.024 0.000 2.429 287 c HA -0.002 4.565 4.570 -0.004 0.000 0.277 287 c C 2.774 176.877 174.090 0.022 0.000 1.262 287 c CA 1.422 57.766 56.329 0.026 0.000 1.733 287 c CB -1.543 40.984 42.510 0.028 0.000 2.010 287 c HN 0.653 nan 8.230 nan 0.000 0.483 288 G N -0.679 108.133 108.800 0.020 0.000 2.469 288 G HA2 -0.259 3.699 3.960 -0.004 0.000 0.219 288 G HA3 -0.259 3.699 3.960 -0.004 0.000 0.219 288 G C 1.670 176.580 174.900 0.016 0.000 1.150 288 G CA 1.057 46.167 45.100 0.016 0.000 0.763 288 G HN 0.778 nan 8.290 nan 0.000 0.561 289 Q N -0.370 119.440 119.800 0.016 0.000 2.123 289 Q HA 0.020 4.358 4.340 -0.004 0.000 0.199 289 Q C 2.881 178.893 176.000 0.019 0.000 0.966 289 Q CA 0.942 56.755 55.803 0.016 0.000 0.845 289 Q CB -0.093 28.653 28.738 0.014 0.000 0.907 289 Q HN 0.419 nan 8.270 nan 0.000 0.439 290 V N 1.176 121.104 119.914 0.023 0.000 2.307 290 V HA -0.218 3.900 4.120 -0.004 0.000 0.245 290 V C 1.997 178.109 176.094 0.030 0.000 1.045 290 V CA 1.501 63.819 62.300 0.029 0.000 1.024 290 V CB -0.325 31.519 31.823 0.035 0.000 0.651 290 V HN 0.340 nan 8.190 nan 0.000 0.449 291 L N 0.072 121.310 121.223 0.026 0.000 2.591 291 L HA 0.193 4.530 4.340 -0.004 0.000 0.228 291 L C 1.085 177.967 176.870 0.021 0.000 1.133 291 L CA 0.289 55.144 54.840 0.024 0.000 0.880 291 L CB -0.513 41.558 42.059 0.021 0.000 1.033 291 L HN 0.506 nan 8.230 nan 0.000 0.450 292 N N 0.759 119.471 118.700 0.019 0.000 2.740 292 N HA -0.164 4.574 4.740 -0.004 0.000 0.248 292 N C -0.675 174.843 175.510 0.014 0.000 1.062 292 N CA 0.936 53.996 53.050 0.016 0.000 0.704 292 N CB -1.000 37.497 38.487 0.016 0.000 0.968 292 N HN 0.308 nan 8.380 nan 0.000 0.547 293 V N -3.866 116.056 119.914 0.013 0.000 3.182 293 V HA 0.869 4.987 4.120 -0.004 0.000 0.308 293 V C 0.327 176.427 176.094 0.011 0.000 1.240 293 V CA -0.221 62.086 62.300 0.012 0.000 1.063 293 V CB 1.791 33.621 31.823 0.012 0.000 1.076 293 V HN 0.360 nan 8.190 nan 0.000 0.446 294 T N -0.545 114.014 114.554 0.009 0.000 2.770 294 T HA 0.673 5.021 4.350 -0.004 0.000 0.297 294 T C -0.315 174.392 174.700 0.011 0.000 0.997 294 T CA -0.506 61.599 62.100 0.009 0.000 0.949 294 T CB 0.660 69.531 68.868 0.005 0.000 0.941 294 T HN 0.928 nan 8.240 nan 0.000 0.457 295 V N 5.430 125.353 119.914 0.015 0.000 2.508 295 V HA 0.329 4.447 4.120 -0.004 0.000 0.281 295 V C 1.447 177.553 176.094 0.021 0.000 1.041 295 V CA -0.340 61.973 62.300 0.021 0.000 1.016 295 V CB 0.440 32.282 31.823 0.031 0.000 0.984 295 V HN 1.156 nan 8.190 nan 0.000 0.478 296 T N 1.014 115.581 114.554 0.023 0.000 2.824 296 T HA 0.174 4.522 4.350 -0.004 0.000 0.277 296 T C 1.399 176.112 174.700 0.022 0.000 0.975 296 T CA 0.136 62.245 62.100 0.015 0.000 0.966 296 T CB 1.178 70.052 68.868 0.011 0.000 1.054 296 T HN 0.805 nan 8.240 nan 0.000 0.533 297 T N -1.519 113.037 114.554 0.002 0.000 3.007 297 T HA 0.003 4.351 4.350 -0.004 0.000 0.270 297 T C 1.427 176.126 174.700 -0.001 0.000 1.107 297 T CA 0.467 62.562 62.100 -0.008 0.000 1.118 297 T CB -0.278 68.570 68.868 -0.034 0.000 0.889 297 T HN 0.662 nan 8.240 nan 0.000 0.506 298 R N 1.540 122.050 120.500 0.016 0.000 2.507 298 R HA 0.239 4.577 4.340 -0.004 0.000 0.298 298 R C 0.212 176.596 176.300 0.141 0.000 0.999 298 R CA 0.115 56.247 56.100 0.053 0.000 1.082 298 R CB 0.584 30.887 30.300 0.005 0.000 1.246 298 R HN 0.619 nan 8.270 nan 0.000 0.553 299 T N -2.298 112.332 114.554 0.126 0.000 2.865 299 T HA 0.605 4.953 4.350 -0.004 0.000 0.294 299 T C -0.776 174.055 174.700 0.219 0.000 1.119 299 T CA -0.788 61.394 62.100 0.136 0.000 1.007 299 T CB 1.897 70.796 68.868 0.052 0.000 1.225 299 T HN 0.201 nan 8.240 nan 0.000 0.515 300 Y N -2.321 117.984 120.300 0.009 0.000 2.750 300 Y HA 0.729 5.277 4.550 -0.004 0.000 0.335 300 Y C -1.607 174.293 175.900 -0.000 0.000 1.252 300 Y CA -1.677 56.422 58.100 -0.002 0.000 1.064 300 Y CB 0.407 38.860 38.460 -0.012 0.000 1.321 300 Y HN 0.921 nan 8.280 nan 0.000 0.451 301 c N 1.740 120.334 118.600 -0.010 0.000 2.493 301 c HA 0.699 5.267 4.570 -0.004 0.000 0.326 301 c C -0.941 173.134 174.090 -0.025 0.000 1.200 301 c CA -0.592 55.681 56.329 -0.094 0.000 1.739 301 c CB 1.379 43.889 42.510 -0.001 0.000 2.300 301 c HN 0.661 nan 8.230 nan 0.000 0.500 302 E N 1.179 121.331 120.200 -0.081 0.000 2.222 302 E HA 0.352 4.700 4.350 -0.004 0.000 0.267 302 E C -0.733 175.873 176.600 0.011 0.000 0.884 302 E CA -0.578 55.815 56.400 -0.011 0.000 0.764 302 E CB 2.115 31.776 29.700 -0.065 0.000 1.169 302 E HN 0.567 nan 8.360 nan 0.000 0.413 303 R N 1.166 121.691 120.500 0.042 0.000 2.438 303 R HA 0.277 4.615 4.340 -0.004 0.000 0.287 303 R C -0.411 175.934 176.300 0.075 0.000 1.077 303 R CA 0.077 56.214 56.100 0.060 0.000 1.034 303 R CB 0.802 31.136 30.300 0.057 0.000 0.993 303 R HN 0.390 nan 8.270 nan 0.000 0.459 304 S N 1.030 116.802 115.700 0.120 0.000 2.536 304 S HA 0.151 4.619 4.470 -0.004 0.000 0.287 304 S C 0.464 175.211 174.600 0.244 0.000 1.101 304 S CA -0.636 57.664 58.200 0.166 0.000 0.950 304 S CB 1.677 64.990 63.200 0.189 0.000 1.056 304 S HN 0.705 nan 8.310 nan 0.000 0.481 305 S N 2.478 118.308 115.700 0.216 0.000 2.603 305 S HA 0.287 4.755 4.470 -0.004 0.000 0.220 305 S C 0.309 175.102 174.600 0.323 0.000 0.967 305 S CA -0.121 58.211 58.200 0.220 0.000 0.920 305 S CB -0.288 62.976 63.200 0.108 0.000 0.773 305 S HN 0.486 nan 8.310 nan 0.000 0.529 306 V N 0.649 120.716 119.914 0.256 0.000 3.049 306 V HA 0.749 4.866 4.120 -0.004 0.000 0.309 306 V C 0.212 176.215 176.094 -0.152 0.000 1.148 306 V CA -1.032 61.267 62.300 -0.001 0.000 0.990 306 V CB 1.698 33.385 31.823 -0.225 0.000 1.039 306 V HN 0.444 nan 8.190 nan 0.000 0.430 307 A N 1.798 124.415 122.820 -0.339 0.000 2.466 307 A HA 0.570 4.888 4.320 -0.004 0.000 0.238 307 A C 1.482 179.101 177.584 0.059 0.000 1.074 307 A CA 0.619 52.519 52.037 -0.229 0.000 0.774 307 A CB 0.263 19.148 19.000 -0.191 0.000 1.015 307 A HN 1.597 nan 8.150 nan 0.000 0.498 308 A N 1.841 124.731 122.820 0.116 0.000 1.969 308 A HA -0.106 4.212 4.320 -0.004 0.000 0.218 308 A C 1.950 179.695 177.584 0.269 0.000 1.169 308 A CA 1.878 54.072 52.037 0.260 0.000 0.635 308 A CB -0.781 18.305 19.000 0.145 0.000 0.810 308 A HN 1.204 nan 8.150 nan 0.000 0.445 309 M N -1.911 117.771 119.600 0.135 0.000 2.549 309 M HA -0.093 4.385 4.480 -0.004 0.000 0.260 309 M C 1.728 178.062 176.300 0.057 0.000 1.076 309 M CA 2.135 57.492 55.300 0.095 0.000 1.090 309 M CB -0.874 31.752 32.600 0.044 0.000 1.418 309 M HN 0.465 nan 8.290 nan 0.000 0.486 310 H N 0.394 119.405 119.070 -0.098 0.000 2.422 310 H HA -0.047 4.507 4.556 -0.004 0.000 0.298 310 H C -0.093 175.016 175.328 -0.366 0.000 1.098 310 H CA 1.759 57.595 56.048 -0.353 0.000 1.315 310 H CB 0.239 29.559 29.762 -0.737 0.000 1.382 310 H HN 0.500 nan 8.280 nan 0.000 0.523 311 W N 0.439 121.796 121.300 0.095 0.000 2.516 311 W HA 0.260 4.918 4.660 -0.003 0.000 0.343 311 W C 0.112 176.663 176.519 0.054 0.000 1.094 311 W CA -1.202 56.179 57.345 0.061 0.000 1.250 311 W CB 0.677 30.183 29.460 0.077 0.000 1.308 311 W HN 0.058 nan 8.180 nan 0.000 0.588 312 M N 1.637 121.424 119.600 0.311 0.000 2.241 312 M HA 0.043 4.521 4.480 -0.004 0.000 0.335 312 M C -0.077 176.355 176.300 0.221 0.000 1.122 312 M CA 0.034 55.475 55.300 0.235 0.000 1.164 312 M CB 0.407 33.161 32.600 0.257 0.000 1.459 312 M HN 0.232 nan 8.290 nan 0.000 0.461 313 D N 1.986 122.491 120.400 0.174 0.000 2.488 313 D HA 0.278 4.916 4.640 -0.004 0.000 0.238 313 D C 0.878 177.264 176.300 0.144 0.000 1.138 313 D CA 1.609 55.696 54.000 0.144 0.000 0.873 313 D CB 0.532 41.414 40.800 0.136 0.000 1.183 313 D HN 0.851 nan 8.370 nan 0.000 0.458 314 G N 1.234 110.102 108.800 0.113 0.000 2.176 314 G HA2 -0.253 3.705 3.960 -0.004 0.000 0.232 314 G HA3 -0.253 3.705 3.960 -0.004 0.000 0.232 314 G C 0.542 175.504 174.900 0.104 0.000 0.986 314 G CA 0.199 45.364 45.100 0.108 0.000 0.643 314 G HN 0.530 nan 8.290 nan 0.000 0.522 315 S N -0.683 115.070 115.700 0.088 0.000 2.600 315 S HA 0.647 5.115 4.470 -0.004 0.000 0.265 315 S C 0.530 175.099 174.600 -0.050 0.000 1.325 315 S CA 0.273 58.480 58.200 0.012 0.000 1.002 315 S CB 1.939 65.135 63.200 -0.006 0.000 0.921 315 S HN 1.663 nan 8.310 nan 0.000 0.554 316 V N -1.152 118.705 119.914 -0.094 0.000 3.007 316 V HA 0.782 4.900 4.120 -0.004 0.000 0.311 316 V C -0.790 175.247 176.094 -0.095 0.000 1.120 316 V CA -0.928 61.337 62.300 -0.058 0.000 0.980 316 V CB 1.628 33.463 31.823 0.021 0.000 1.033 316 V HN 0.516 nan 8.190 nan 0.000 0.429 317 V N 3.140 123.028 119.914 -0.044 0.000 2.427 317 V HA 0.760 4.878 4.120 -0.004 0.000 0.286 317 V C 0.581 176.741 176.094 0.110 0.000 1.034 317 V CA 0.449 62.750 62.300 0.002 0.000 0.893 317 V CB 1.450 33.279 31.823 0.011 0.000 0.982 317 V HN 1.269 nan 8.190 nan 0.000 0.452 318 T N 2.778 117.439 114.554 0.179 0.000 2.916 318 T HA 0.817 5.165 4.350 -0.004 0.000 0.292 318 T C -0.652 174.309 174.700 0.434 0.000 1.055 318 T CA -1.042 61.245 62.100 0.312 0.000 1.009 318 T CB 2.229 71.318 68.868 0.369 0.000 1.118 318 T HN 0.558 nan 8.240 nan 0.000 0.497 319 R N 0.556 121.313 120.500 0.429 0.000 2.604 319 R HA 0.428 4.766 4.340 -0.004 0.000 0.281 319 R C -0.900 175.412 176.300 0.019 0.000 1.020 319 R CA -0.821 55.418 56.100 0.231 0.000 0.899 319 R CB 2.202 32.579 30.300 0.128 0.000 1.205 319 R HN 0.730 nan 8.270 nan 0.000 0.450 320 E N 2.128 122.004 120.200 -0.540 0.000 2.313 320 E HA 0.128 4.475 4.350 -0.004 0.000 0.272 320 E C -1.365 175.142 176.600 -0.155 0.000 1.038 320 E CA -0.284 55.625 56.400 -0.818 0.000 0.863 320 E CB 1.226 30.064 29.700 -1.437 0.000 1.060 320 E HN 0.632 nan 8.360 nan 0.000 0.402 321 H N 3.390 122.409 119.070 -0.084 0.000 3.179 321 H HA 0.212 4.766 4.556 -0.003 0.000 0.331 321 H C -0.817 174.584 175.328 0.123 0.000 1.013 321 H CA -0.423 55.665 56.048 0.065 0.000 1.430 321 H CB 0.315 30.189 29.762 0.187 0.000 1.895 321 H HN 0.489 nan 8.280 nan 0.000 0.468 322 R N 3.751 124.072 120.500 -0.299 0.000 3.322 322 R HA -0.161 4.177 4.340 -0.004 0.000 0.253 322 R C 0.859 177.150 176.300 -0.015 0.000 0.987 322 R CA 1.161 57.154 56.100 -0.177 0.000 0.666 322 R CB -2.361 27.818 30.300 -0.202 0.000 1.072 322 R HN 1.447 nan 8.270 nan 0.000 0.447 323 G N -1.033 107.754 108.800 -0.021 0.000 2.160 323 G HA2 -0.323 3.635 3.960 -0.004 0.000 0.244 323 G HA3 -0.323 3.635 3.960 -0.004 0.000 0.244 323 G C -0.171 174.785 174.900 0.093 0.000 1.022 323 G CA 0.421 45.545 45.100 0.040 0.000 0.741 323 G HN 0.567 nan 8.290 nan 0.000 0.508 324 S N -1.430 114.292 115.700 0.036 0.000 2.536 324 S HA 0.630 5.098 4.470 -0.004 0.000 0.271 324 S C -1.003 173.486 174.600 -0.185 0.000 1.134 324 S CA -0.773 57.419 58.200 -0.013 0.000 0.897 324 S CB 1.371 64.515 63.200 -0.092 0.000 1.094 324 S HN 0.399 nan 8.310 nan 0.000 0.473 325 W N 2.303 123.486 121.300 -0.195 0.000 2.361 325 W HA 0.642 5.300 4.660 -0.004 0.000 0.309 325 W C -0.861 175.368 176.519 -0.482 0.000 1.122 325 W CA -0.369 56.874 57.345 -0.170 0.000 1.208 325 W CB 0.552 29.961 29.460 -0.084 0.000 1.246 325 W HN 0.464 nan 8.180 nan 0.000 0.490 326 F N 3.817 123.835 119.950 0.113 0.000 2.469 326 F HA 0.398 4.923 4.527 -0.003 0.000 0.332 326 F C -0.010 175.830 175.800 0.066 0.000 1.103 326 F CA -1.309 56.725 58.000 0.058 0.000 0.979 326 F CB 1.154 40.239 39.000 0.142 0.000 1.137 326 F HN -0.027 nan 8.300 nan 0.000 0.463 327 L N 2.834 124.159 121.223 0.170 0.000 2.319 327 L HA 0.330 4.668 4.340 -0.004 0.000 0.280 327 L C 0.885 177.881 176.870 0.211 0.000 1.099 327 L CA 0.545 55.466 54.840 0.134 0.000 0.828 327 L CB 0.749 42.841 42.059 0.055 0.000 1.150 327 L HN 0.853 nan 8.230 nan 0.000 0.442 328 T N 0.507 115.183 114.554 0.203 0.000 2.959 328 T HA 0.506 4.853 4.350 -0.004 0.000 0.254 328 T C 0.524 175.402 174.700 0.296 0.000 1.003 328 T CA 0.265 62.496 62.100 0.219 0.000 0.950 328 T CB 0.169 69.147 68.868 0.183 0.000 1.090 328 T HN 0.749 nan 8.240 nan 0.000 0.503 329 G N 0.441 109.373 108.800 0.220 0.000 2.706 329 G HA2 0.585 4.543 3.960 -0.004 0.000 0.297 329 G HA3 0.585 4.543 3.960 -0.004 0.000 0.297 329 G C -1.916 173.018 174.900 0.057 0.000 1.403 329 G CA -0.562 44.627 45.100 0.149 0.000 0.954 329 G HN 0.251 nan 8.290 nan 0.000 0.500 330 V N 1.926 121.856 119.914 0.027 0.000 2.540 330 V HA 0.497 4.615 4.120 -0.004 0.000 0.302 330 V C -0.052 176.024 176.094 -0.031 0.000 1.035 330 V CA -0.835 61.469 62.300 0.007 0.000 0.873 330 V CB 1.793 33.635 31.823 0.031 0.000 0.992 330 V HN 0.733 nan 8.190 nan 0.000 0.428 331 L N 4.354 125.557 121.223 -0.035 0.000 2.265 331 L HA 0.761 5.099 4.340 -0.004 0.000 0.288 331 L C 0.621 177.501 176.870 0.016 0.000 1.058 331 L CA 0.353 55.172 54.840 -0.035 0.000 0.809 331 L CB 0.785 42.812 42.059 -0.054 0.000 1.179 331 L HN 0.852 nan 8.230 nan 0.000 0.429 332 G N 2.146 110.955 108.800 0.016 0.000 3.264 332 G HA2 0.221 4.179 3.960 -0.004 0.000 0.168 332 G HA3 0.221 4.179 3.960 -0.004 0.000 0.168 332 G C -0.856 174.073 174.900 0.048 0.000 1.145 332 G CA -0.442 44.682 45.100 0.040 0.000 0.855 332 G HN 0.496 nan 8.290 nan 0.000 0.629 333 S N 1.482 117.214 115.700 0.052 0.000 2.555 333 S HA 0.206 4.674 4.470 -0.004 0.000 0.293 333 S C -0.152 174.474 174.600 0.042 0.000 1.248 333 S CA -0.003 58.230 58.200 0.055 0.000 1.096 333 S CB 0.517 63.753 63.200 0.060 0.000 0.881 333 S HN 0.340 nan 8.310 nan 0.000 0.498 334 Q N 3.557 123.385 119.800 0.046 0.000 2.230 334 Q HA 0.431 4.769 4.340 -0.004 0.000 0.253 334 Q C -1.941 174.080 176.000 0.034 0.000 0.919 334 Q CA -2.055 53.771 55.803 0.038 0.000 0.908 334 Q CB 0.551 29.319 28.738 0.050 0.000 1.245 334 Q HN 0.417 nan 8.270 nan 0.000 0.437 335 P HA 0.068 nan 4.420 nan 0.000 0.277 335 P C -0.038 177.278 177.300 0.027 0.000 1.271 335 P CA -0.414 62.701 63.100 0.025 0.000 0.795 335 P CB 0.450 32.162 31.700 0.021 0.000 1.101 336 V N -4.387 115.542 119.914 0.025 0.000 4.931 336 V HA -0.241 3.877 4.120 -0.004 0.000 0.254 336 V C 0.972 177.081 176.094 0.026 0.000 0.620 336 V CA 1.545 63.860 62.300 0.025 0.000 0.715 336 V CB -2.970 28.869 31.823 0.026 0.000 0.589 336 V HN 1.252 nan 8.190 nan 0.000 0.982 337 G N -1.085 107.731 108.800 0.027 0.000 2.184 337 G HA2 0.115 4.073 3.960 -0.004 0.000 0.264 337 G HA3 0.115 4.073 3.960 -0.004 0.000 0.264 337 G C 1.959 176.879 174.900 0.033 0.000 0.975 337 G CA 0.771 45.888 45.100 0.029 0.000 0.642 337 G HN 2.968 nan 8.290 nan 0.000 0.536 338 G N -0.428 108.393 108.800 0.035 0.000 2.176 338 G HA2 -0.185 3.773 3.960 -0.004 0.000 0.252 338 G HA3 -0.185 3.773 3.960 -0.004 0.000 0.252 338 G C 0.974 175.891 174.900 0.027 0.000 1.024 338 G CA 1.527 46.654 45.100 0.044 0.000 0.755 338 G HN 1.881 nan 8.290 nan 0.000 0.507 339 Q N -0.836 118.970 119.800 0.011 0.000 2.384 339 Q HA 0.651 4.988 4.340 -0.004 0.000 0.207 339 Q C 1.313 177.284 176.000 -0.049 0.000 0.904 339 Q CA 0.611 56.403 55.803 -0.018 0.000 0.933 339 Q CB 0.352 29.091 28.738 0.001 0.000 1.077 339 Q HN 1.214 nan 8.270 nan 0.000 0.522 340 A N 1.253 124.069 122.820 -0.008 0.000 2.407 340 A HA 0.066 4.384 4.320 -0.004 0.000 0.248 340 A C 0.097 177.671 177.584 -0.016 0.000 1.082 340 A CA -0.272 51.779 52.037 0.024 0.000 0.785 340 A CB 0.014 19.043 19.000 0.049 0.000 1.020 340 A HN 0.424 nan 8.150 nan 0.000 0.489 341 H N 1.161 120.263 119.070 0.053 0.000 2.543 341 H HA 0.141 4.695 4.556 -0.004 0.000 0.269 341 H C -0.047 175.316 175.328 0.058 0.000 1.005 341 H CA 0.672 56.758 56.048 0.062 0.000 1.146 341 H CB 0.009 29.799 29.762 0.047 0.000 1.353 341 H HN 0.523 nan 8.280 nan 0.000 0.595 342 M N 0.629 120.301 119.600 0.119 0.000 2.537 342 M HA 0.325 4.803 4.480 -0.004 0.000 0.324 342 M C -0.495 175.827 176.300 0.036 0.000 1.187 342 M CA -0.763 54.579 55.300 0.070 0.000 0.993 342 M CB 2.983 35.614 32.600 0.052 0.000 1.666 342 M HN -0.280 nan 8.290 nan 0.000 0.461 343 V N 2.945 122.855 119.914 -0.006 0.000 2.487 343 V HA 0.373 4.491 4.120 -0.004 0.000 0.298 343 V C -0.898 175.134 176.094 -0.104 0.000 1.028 343 V CA -0.840 61.433 62.300 -0.046 0.000 0.860 343 V CB 1.904 33.670 31.823 -0.094 0.000 0.991 343 V HN 0.614 nan 8.190 nan 0.000 0.427 344 L N 7.887 129.057 121.223 -0.087 0.000 2.260 344 L HA 0.678 5.015 4.340 -0.004 0.000 0.289 344 L C -0.161 176.614 176.870 -0.158 0.000 1.057 344 L CA 0.225 54.995 54.840 -0.118 0.000 0.811 344 L CB 1.184 43.212 42.059 -0.052 0.000 1.184 344 L HN 0.585 nan 8.230 nan 0.000 0.429 345 V N 1.357 121.097 119.914 -0.289 0.000 2.815 345 V HA 0.651 4.769 4.120 -0.004 0.000 0.314 345 V C 0.273 176.265 176.094 -0.170 0.000 1.064 345 V CA -0.574 61.569 62.300 -0.260 0.000 0.952 345 V CB 1.513 33.115 31.823 -0.368 0.000 1.020 345 V HN 0.698 nan 8.190 nan 0.000 0.439 346 T N 2.751 117.278 114.554 -0.046 0.000 2.851 346 T HA 0.207 4.555 4.350 -0.004 0.000 0.298 346 T C 0.154 174.960 174.700 0.177 0.000 0.977 346 T CA -0.005 62.126 62.100 0.052 0.000 1.126 346 T CB 0.439 69.305 68.868 -0.003 0.000 0.916 346 T HN 0.809 nan 8.240 nan 0.000 0.529 347 K N 4.124 124.703 120.400 0.298 0.000 2.171 347 K HA 0.184 4.501 4.320 -0.004 0.000 0.274 347 K C 1.064 177.878 176.600 0.356 0.000 1.110 347 K CA -0.299 56.215 56.287 0.378 0.000 0.952 347 K CB -0.053 32.624 32.500 0.296 0.000 1.309 347 K HN 0.378 nan 8.250 nan 0.000 0.414 348 V N 2.303 122.412 119.914 0.326 0.000 2.469 348 V HA -0.292 3.826 4.120 -0.004 0.000 0.251 348 V C 2.185 178.466 176.094 0.312 0.000 1.064 348 V CA 2.221 64.737 62.300 0.361 0.000 1.066 348 V CB -0.515 31.508 31.823 0.334 0.000 0.667 348 V HN 0.873 nan 8.190 nan 0.000 0.461 349 S N 0.417 116.230 115.700 0.188 0.000 2.440 349 S HA -0.211 4.257 4.470 -0.004 0.000 0.240 349 S C 1.784 176.386 174.600 0.004 0.000 1.014 349 S CA 0.991 59.240 58.200 0.082 0.000 0.980 349 S CB -0.397 62.810 63.200 0.012 0.000 0.775 349 S HN 0.520 nan 8.310 nan 0.000 0.499 350 R N -0.120 120.370 120.500 -0.018 0.000 2.310 350 R HA 0.227 4.565 4.340 -0.004 0.000 0.202 350 R C -0.099 175.912 176.300 -0.481 0.000 0.933 350 R CA 0.295 56.242 56.100 -0.255 0.000 1.054 350 R CB -0.572 29.509 30.300 -0.365 0.000 0.985 350 R HN 0.642 nan 8.270 nan 0.000 0.489 351 Y N -0.224 119.944 120.300 -0.220 0.000 2.696 351 Y HA 0.074 4.622 4.550 -0.003 0.000 0.260 351 Y C 1.849 177.341 175.900 -0.681 0.000 1.165 351 Y CA -0.173 57.699 58.100 -0.381 0.000 1.189 351 Y CB 0.476 38.681 38.460 -0.425 0.000 1.180 351 Y HN 0.002 nan 8.280 nan 0.000 0.538 352 S N -0.336 115.201 115.700 -0.272 0.000 2.382 352 S HA -0.194 4.274 4.470 -0.004 0.000 0.228 352 S C 1.884 176.452 174.600 -0.054 0.000 1.027 352 S CA 1.141 59.260 58.200 -0.136 0.000 0.991 352 S CB -0.421 62.750 63.200 -0.048 0.000 0.823 352 S HN 0.441 nan 8.310 nan 0.000 0.469 353 L N 0.389 121.587 121.223 -0.041 0.000 2.093 353 L HA 0.170 4.508 4.340 -0.004 0.000 0.208 353 L C 2.185 179.104 176.870 0.081 0.000 1.085 353 L CA 1.501 56.349 54.840 0.014 0.000 0.755 353 L CB -1.116 40.947 42.059 0.006 0.000 0.904 353 L HN 0.546 nan 8.230 nan 0.000 0.435 354 W N -0.316 120.929 121.300 -0.092 0.000 2.358 354 W HA -0.236 4.421 4.660 -0.004 0.000 0.303 354 W C 2.183 178.733 176.519 0.050 0.000 1.208 354 W CA 1.544 58.871 57.345 -0.030 0.000 1.274 354 W CB -0.562 28.936 29.460 0.062 0.000 1.138 354 W HN 0.174 nan 8.180 nan 0.000 0.515 355 F N 1.150 121.034 119.950 -0.109 0.000 2.091 355 F HA -0.213 4.312 4.527 -0.003 0.000 0.299 355 F C 2.364 177.948 175.800 -0.359 0.000 1.103 355 F CA 1.970 59.753 58.000 -0.362 0.000 1.228 355 F CB -1.599 37.309 39.000 -0.154 0.000 0.984 355 F HN -0.093 nan 8.300 nan 0.000 0.477 356 K N -0.350 120.052 120.400 0.002 0.000 2.002 356 K HA -0.175 4.143 4.320 -0.004 0.000 0.209 356 K C 2.166 178.693 176.600 -0.122 0.000 1.048 356 K CA 1.254 57.504 56.287 -0.061 0.000 0.930 356 K CB -0.256 32.235 32.500 -0.016 0.000 0.714 356 K HN 0.180 nan 8.250 nan 0.000 0.438 357 Q N 0.375 120.115 119.800 -0.100 0.000 2.112 357 Q HA -0.188 4.150 4.340 -0.004 0.000 0.206 357 Q C 2.132 178.016 176.000 -0.194 0.000 0.987 357 Q CA 1.270 57.014 55.803 -0.099 0.000 0.858 357 Q CB -0.132 28.594 28.738 -0.021 0.000 0.905 357 Q HN 0.334 nan 8.270 nan 0.000 0.420 358 I N 0.050 120.404 120.570 -0.361 0.000 2.206 358 I HA -0.153 4.015 4.170 -0.004 0.000 0.239 358 I C 2.272 178.050 176.117 -0.566 0.000 1.078 358 I CA 1.122 62.102 61.300 -0.534 0.000 1.367 358 I CB -0.924 36.570 38.000 -0.843 0.000 1.078 358 I HN 0.223 nan 8.210 nan 0.000 0.413 359 M N 0.459 119.650 119.600 -0.682 0.000 2.557 359 M HA -0.082 4.396 4.480 -0.004 0.000 0.259 359 M C 0.734 176.861 176.300 -0.289 0.000 1.086 359 M CA 0.804 55.621 55.300 -0.805 0.000 1.096 359 M CB -0.476 31.564 32.600 -0.934 0.000 1.424 359 M HN 0.190 nan 8.290 nan 0.000 0.488 360 N N 0.702 119.284 118.700 -0.196 0.000 2.322 360 N HA 0.332 5.070 4.740 -0.004 0.000 0.194 360 N C 0.188 175.665 175.510 -0.056 0.000 1.126 360 N CA 0.511 53.511 53.050 -0.084 0.000 0.845 360 N CB 0.168 38.616 38.487 -0.065 0.000 0.976 360 N HN 0.318 nan 8.380 nan 0.000 0.475 361 A N 0.000 122.773 122.820 -0.078 0.000 2.254 361 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 361 A CA 0.000 52.009 52.037 -0.047 0.000 0.836 361 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 361 A HN 0.000 nan 8.150 nan 0.000 0.486