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 2j50_1_B DATA FIRST_RESID 128 DATA SEQUENCE WALEDFEIGR PLGKGKFGNV YLAREKQSKF ILALKVLFKA QLEKAGVEHQ DATA SEQUENCE LRREVEIQSH LRHPNILRLY GYFHDATRVY LILEYAPLGT VYRELQKLSK DATA SEQUENCE FDEQRTATYI TELANALSYC HSKRVIHRDI KPENLLLGSA GELKIADFGW DATA SEQUENCE SVXXXXXXXX TLCGTLDYLP PEMIEXXXXD EKVDLWSLGV LCYEFLVGKP DATA SEQUENCE PFEANTYQET YKRISRVEFT FPDFVTEGAR DLISRLLKHN PSQRPMLREV DATA SEQUENCE LEHPWITANS SK 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 128 W HA 0.000 nan 4.660 nan 0.000 0.303 128 W C 0.000 176.138 176.519 -0.634 0.000 1.175 128 W CA 0.000 57.178 57.345 -0.279 0.000 1.226 128 W CB 0.000 29.395 29.460 -0.109 0.000 1.126 129 A N 2.206 124.762 122.820 -0.440 0.000 2.568 129 A HA 0.634 4.954 4.320 0.001 0.000 0.291 129 A C -0.435 176.764 177.584 -0.642 0.000 1.159 129 A CA -0.384 51.151 52.037 -0.836 0.000 0.679 129 A CB 1.225 20.031 19.000 -0.324 0.000 1.285 129 A HN 0.696 nan 8.150 nan 0.000 0.428 130 L N -0.395 120.624 121.223 -0.340 0.000 2.141 130 L HA 0.012 4.353 4.340 0.001 0.000 0.209 130 L C 1.804 178.715 176.870 0.068 0.000 1.094 130 L CA 2.393 57.229 54.840 -0.006 0.000 0.763 130 L CB -0.694 41.327 42.059 -0.064 0.000 0.908 130 L HN 0.822 nan 8.230 nan 0.000 0.437 131 E N -0.030 120.151 120.200 -0.031 0.000 2.265 131 E HA -0.152 4.198 4.350 0.001 0.000 0.196 131 E C 1.226 177.782 176.600 -0.074 0.000 0.996 131 E CA 1.024 57.403 56.400 -0.036 0.000 0.832 131 E CB -0.271 29.394 29.700 -0.058 0.000 0.756 131 E HN 0.556 nan 8.360 nan 0.000 0.491 132 D N -0.645 119.659 120.400 -0.161 0.000 2.324 132 D HA 0.006 4.646 4.640 0.001 0.000 0.235 132 D C -0.412 175.507 176.300 -0.634 0.000 1.095 132 D CA 0.346 54.121 54.000 -0.375 0.000 0.871 132 D CB -0.074 40.463 40.800 -0.439 0.000 0.906 132 D HN 0.120 nan 8.370 nan 0.000 0.522 133 F N 0.410 120.376 119.950 0.027 0.000 2.565 133 F HA 0.288 4.815 4.527 0.001 0.000 0.313 133 F C 0.460 176.264 175.800 0.005 0.000 1.091 133 F CA -1.117 56.905 58.000 0.036 0.000 0.915 133 F CB 2.209 41.235 39.000 0.044 0.000 1.208 133 F HN -0.379 nan 8.300 nan 0.000 0.453 134 E N 3.041 123.356 120.200 0.192 0.000 2.156 134 E HA 0.393 4.743 4.350 0.001 0.000 0.279 134 E C -0.944 175.709 176.600 0.088 0.000 0.965 134 E CA -0.643 55.815 56.400 0.096 0.000 0.789 134 E CB 1.085 30.820 29.700 0.058 0.000 1.098 134 E HN 0.357 nan 8.360 nan 0.000 0.397 135 I N 3.425 124.017 120.570 0.037 0.000 2.428 135 I HA 0.234 4.405 4.170 0.001 0.000 0.289 135 I C 0.994 177.118 176.117 0.012 0.000 1.019 135 I CA 0.214 61.510 61.300 -0.007 0.000 1.351 135 I CB 0.956 38.887 38.000 -0.115 0.000 1.412 135 I HN 0.655 nan 8.210 nan 0.000 0.513 136 G N 6.840 115.664 108.800 0.039 0.000 3.019 136 G HA2 0.402 4.363 3.960 0.001 0.000 0.152 136 G HA3 0.402 4.363 3.960 0.001 0.000 0.152 136 G C -0.032 174.932 174.900 0.107 0.000 1.320 136 G CA -0.657 44.472 45.100 0.049 0.000 1.013 136 G HN 0.638 nan 8.290 nan 0.000 0.593 137 R N 0.191 120.748 120.500 0.095 0.000 2.490 137 R HA 0.385 4.726 4.340 0.001 0.000 0.278 137 R C -2.776 173.624 176.300 0.166 0.000 1.069 137 R CA -1.151 55.020 56.100 0.119 0.000 1.080 137 R CB 0.540 30.880 30.300 0.066 0.000 1.030 137 R HN 0.077 nan 8.270 nan 0.000 0.491 138 P HA 0.046 nan 4.420 nan 0.000 0.271 138 P C -0.069 177.207 177.300 -0.040 0.000 1.216 138 P CA -0.128 62.952 63.100 -0.034 0.000 0.776 138 P CB 0.682 32.317 31.700 -0.108 0.000 0.881 139 L N 1.216 122.391 121.223 -0.079 0.000 2.408 139 L HA 0.407 4.748 4.340 0.001 0.000 0.215 139 L C 1.107 177.961 176.870 -0.028 0.000 1.081 139 L CA 0.625 55.464 54.840 -0.002 0.000 0.840 139 L CB -0.052 42.047 42.059 0.067 0.000 1.002 139 L HN 0.613 nan 8.230 nan 0.000 0.468 140 G N -0.598 108.149 108.800 -0.088 0.000 2.325 140 G HA2 0.202 4.162 3.960 0.001 0.000 0.297 140 G HA3 0.202 4.162 3.960 0.001 0.000 0.297 140 G C -1.733 173.109 174.900 -0.096 0.000 1.448 140 G CA -0.831 44.229 45.100 -0.067 0.000 0.838 140 G HN -0.199 nan 8.290 nan 0.000 0.579 141 K N -0.680 119.679 120.400 -0.069 0.000 2.123 141 K HA 0.745 5.065 4.320 0.001 0.000 0.248 141 K C 0.392 176.958 176.600 -0.056 0.000 0.969 141 K CA -0.267 55.982 56.287 -0.063 0.000 0.882 141 K CB 2.140 34.611 32.500 -0.048 0.000 1.080 141 K HN 0.771 nan 8.250 nan 0.000 0.441 142 G N 0.113 108.885 108.800 -0.046 0.000 3.140 142 G HA2 0.173 4.134 3.960 0.001 0.000 0.271 142 G HA3 0.173 4.134 3.960 0.001 0.000 0.271 142 G C 0.044 174.852 174.900 -0.153 0.000 1.370 142 G CA -0.527 44.535 45.100 -0.064 0.000 1.014 142 G HN 0.357 nan 8.290 nan 0.000 0.541 143 K N -0.729 119.482 120.400 -0.315 0.000 2.211 143 K HA 0.052 4.372 4.320 0.001 0.000 0.203 143 K C 0.511 176.532 176.600 -0.966 0.000 1.050 143 K CA 1.092 56.915 56.287 -0.774 0.000 0.945 143 K CB -0.167 31.563 32.500 -1.284 0.000 0.732 143 K HN 0.438 nan 8.250 nan 0.000 0.451 144 F N -0.596 119.386 119.950 0.053 0.000 2.815 144 F HA 0.457 4.984 4.527 0.001 0.000 0.335 144 F C 0.675 176.576 175.800 0.167 0.000 1.179 144 F CA -0.604 57.458 58.000 0.103 0.000 1.204 144 F CB 1.210 40.252 39.000 0.070 0.000 1.050 144 F HN 0.001 nan 8.300 nan 0.000 0.510 145 G N 0.094 109.036 108.800 0.237 0.000 2.356 145 G HA2 0.169 4.129 3.960 0.001 0.000 0.300 145 G HA3 0.169 4.129 3.960 0.001 0.000 0.300 145 G C -1.811 173.137 174.900 0.079 0.000 1.331 145 G CA -1.105 44.123 45.100 0.214 0.000 0.905 145 G HN -0.020 nan 8.290 nan 0.000 0.587 146 N N -1.819 116.901 118.700 0.034 0.000 2.447 146 N HA 0.709 5.450 4.740 0.001 0.000 0.271 146 N C -0.772 174.642 175.510 -0.161 0.000 1.226 146 N CA -0.253 52.718 53.050 -0.132 0.000 0.980 146 N CB 2.046 40.355 38.487 -0.297 0.000 1.206 146 N HN 0.839 nan 8.380 nan 0.000 0.558 147 V N 1.498 121.230 119.914 -0.302 0.000 2.612 147 V HA 0.518 4.639 4.120 0.001 0.000 0.301 147 V C -1.800 174.172 176.094 -0.204 0.000 1.059 147 V CA -0.374 61.861 62.300 -0.108 0.000 0.886 147 V CB 0.330 32.158 31.823 0.007 0.000 1.007 147 V HN 0.566 nan 8.190 nan 0.000 0.426 148 Y N 5.166 125.491 120.300 0.042 0.000 2.587 148 Y HA 0.703 5.253 4.550 0.001 0.000 0.337 148 Y C -0.125 175.793 175.900 0.029 0.000 1.065 148 Y CA -1.543 56.580 58.100 0.039 0.000 1.126 148 Y CB 1.529 40.009 38.460 0.033 0.000 1.279 148 Y HN 0.645 nan 8.280 nan 0.000 0.489 149 L N 2.057 123.388 121.223 0.179 0.000 2.305 149 L HA 0.794 5.134 4.340 0.001 0.000 0.281 149 L C -0.350 176.539 176.870 0.031 0.000 1.085 149 L CA -0.018 54.839 54.840 0.028 0.000 0.813 149 L CB -0.095 41.897 42.059 -0.112 0.000 1.157 149 L HN 0.763 nan 8.230 nan 0.000 0.436 150 A N 4.970 127.797 122.820 0.011 0.000 2.532 150 A HA 0.907 5.228 4.320 0.001 0.000 0.290 150 A C -1.142 176.487 177.584 0.076 0.000 1.143 150 A CA -0.875 51.194 52.037 0.054 0.000 0.728 150 A CB 1.396 20.437 19.000 0.067 0.000 1.317 150 A HN 0.717 nan 8.150 nan 0.000 0.414 151 R N 0.454 121.044 120.500 0.151 0.000 2.561 151 R HA 0.446 4.787 4.340 0.001 0.000 0.297 151 R C -0.896 175.554 176.300 0.250 0.000 0.969 151 R CA -0.263 55.926 56.100 0.149 0.000 0.879 151 R CB 1.430 31.768 30.300 0.064 0.000 1.178 151 R HN 0.790 nan 8.270 nan 0.000 0.445 152 E N 3.822 124.184 120.200 0.270 0.000 2.104 152 E HA 0.023 4.373 4.350 0.001 0.000 0.278 152 E C 0.011 176.620 176.600 0.015 0.000 1.127 152 E CA -0.008 56.461 56.400 0.116 0.000 0.897 152 E CB 0.706 30.539 29.700 0.222 0.000 1.043 152 E HN 0.589 nan 8.360 nan 0.000 0.410 153 K N 2.775 123.131 120.400 -0.073 0.000 2.034 153 K HA -0.276 4.044 4.320 0.001 0.000 0.214 153 K C 1.788 178.354 176.600 -0.057 0.000 1.051 153 K CA 1.843 58.095 56.287 -0.058 0.000 0.931 153 K CB -0.020 32.428 32.500 -0.087 0.000 0.715 153 K HN 0.586 nan 8.250 nan 0.000 0.446 154 Q N -0.101 119.641 119.800 -0.097 0.000 2.364 154 Q HA -0.101 4.240 4.340 0.001 0.000 0.209 154 Q C 1.287 177.254 176.000 -0.056 0.000 0.977 154 Q CA 1.519 57.269 55.803 -0.089 0.000 0.885 154 Q CB 0.160 28.817 28.738 -0.134 0.000 0.941 154 Q HN 0.370 nan 8.270 nan 0.000 0.464 155 S N -2.157 113.534 115.700 -0.016 0.000 2.893 155 S HA 0.232 4.702 4.470 0.001 0.000 0.258 155 S C 0.280 174.933 174.600 0.087 0.000 1.034 155 S CA -0.504 57.706 58.200 0.017 0.000 1.167 155 S CB 0.556 63.749 63.200 -0.012 0.000 1.137 155 S HN 0.189 nan 8.310 nan 0.000 0.650 156 K N 0.296 120.745 120.400 0.082 0.000 3.020 156 K HA -0.194 4.126 4.320 0.001 0.000 0.266 156 K C -0.744 175.950 176.600 0.157 0.000 1.067 156 K CA 0.516 56.856 56.287 0.089 0.000 0.780 156 K CB -1.504 31.031 32.500 0.058 0.000 1.220 156 K HN 0.582 nan 8.250 nan 0.000 0.483 157 F N 1.940 121.902 119.950 0.021 0.000 2.410 157 F HA 0.286 4.813 4.527 0.001 0.000 0.348 157 F C 0.743 176.586 175.800 0.071 0.000 1.106 157 F CA -1.449 56.573 58.000 0.035 0.000 1.163 157 F CB 0.558 39.568 39.000 0.015 0.000 1.129 157 F HN -0.038 nan 8.300 nan 0.000 0.516 158 I N 5.984 126.221 120.570 -0.556 0.000 2.532 158 I HA 0.626 4.796 4.170 0.001 0.000 0.292 158 I C -0.723 175.089 176.117 -0.509 0.000 1.014 158 I CA -0.855 60.195 61.300 -0.416 0.000 1.340 158 I CB 0.532 38.328 38.000 -0.340 0.000 1.422 158 I HN 0.639 nan 8.210 nan 0.000 0.528 159 L N 1.591 122.721 121.223 -0.156 0.000 3.140 159 L HA 0.882 5.223 4.340 0.001 0.000 0.297 159 L C -0.816 176.121 176.870 0.111 0.000 0.958 159 L CA -1.032 53.850 54.840 0.071 0.000 1.030 159 L CB 0.651 42.845 42.059 0.226 0.000 1.612 159 L HN 0.780 nan 8.230 nan 0.000 0.363 160 A N 0.564 123.497 122.820 0.188 0.000 2.318 160 A HA 0.851 5.172 4.320 0.001 0.000 0.324 160 A C -1.317 176.313 177.584 0.077 0.000 1.170 160 A CA -0.413 51.721 52.037 0.162 0.000 0.810 160 A CB 1.211 20.345 19.000 0.224 0.000 1.198 160 A HN 0.858 nan 8.150 nan 0.000 0.484 161 L N 2.141 123.402 121.223 0.064 0.000 2.276 161 L HA 0.508 4.848 4.340 0.001 0.000 0.286 161 L C -0.001 176.936 176.870 0.113 0.000 1.024 161 L CA -0.101 54.736 54.840 -0.006 0.000 0.826 161 L CB 0.946 42.964 42.059 -0.068 0.000 1.211 161 L HN 0.665 nan 8.230 nan 0.000 0.422 162 K N 4.260 124.688 120.400 0.048 0.000 2.240 162 K HA 0.594 4.914 4.320 0.001 0.000 0.271 162 K C -1.408 175.170 176.600 -0.037 0.000 1.018 162 K CA -0.661 55.659 56.287 0.056 0.000 0.874 162 K CB 1.160 33.711 32.500 0.085 0.000 1.098 162 K HN 0.490 nan 8.250 nan 0.000 0.458 163 V N 6.419 126.303 119.914 -0.050 0.000 2.370 163 V HA 0.331 4.452 4.120 0.001 0.000 0.279 163 V C -0.258 175.639 176.094 -0.329 0.000 1.029 163 V CA -0.767 61.349 62.300 -0.307 0.000 0.870 163 V CB 0.941 32.613 31.823 -0.250 0.000 0.984 163 V HN 0.665 nan 8.190 nan 0.000 0.451 164 L N 5.381 126.354 121.223 -0.417 0.000 2.316 164 L HA 0.524 4.865 4.340 0.001 0.000 0.280 164 L C -0.643 176.063 176.870 -0.272 0.000 1.006 164 L CA -0.339 54.374 54.840 -0.212 0.000 0.836 164 L CB 1.297 43.273 42.059 -0.139 0.000 1.221 164 L HN 0.481 nan 8.230 nan 0.000 0.418 165 F N 3.343 123.289 119.950 -0.006 0.000 2.533 165 F HA 0.076 4.603 4.527 0.001 0.000 0.378 165 F C 1.666 177.460 175.800 -0.012 0.000 1.070 165 F CA 0.042 58.035 58.000 -0.011 0.000 1.172 165 F CB 0.502 39.523 39.000 0.035 0.000 1.085 165 F HN 0.484 nan 8.300 nan 0.000 0.552 166 K N 2.798 123.265 120.400 0.113 0.000 2.034 166 K HA -0.303 4.017 4.320 0.001 0.000 0.214 166 K C 2.275 178.920 176.600 0.076 0.000 1.051 166 K CA 1.769 58.085 56.287 0.047 0.000 0.931 166 K CB -0.384 32.140 32.500 0.041 0.000 0.715 166 K HN 0.770 nan 8.250 nan 0.000 0.446 167 A N 1.393 124.282 122.820 0.115 0.000 1.859 167 A HA -0.314 4.006 4.320 0.001 0.000 0.217 167 A C 2.139 179.785 177.584 0.103 0.000 1.198 167 A CA 1.941 54.029 52.037 0.084 0.000 0.629 167 A CB -0.799 18.240 19.000 0.064 0.000 0.830 167 A HN 0.393 nan 8.150 nan 0.000 0.446 168 Q N -0.880 119.019 119.800 0.166 0.000 2.197 168 Q HA -0.142 4.199 4.340 0.001 0.000 0.207 168 Q C 2.047 178.235 176.000 0.314 0.000 0.984 168 Q CA 1.381 57.327 55.803 0.239 0.000 0.869 168 Q CB -0.258 28.680 28.738 0.332 0.000 0.906 168 Q HN 0.737 nan 8.270 nan 0.000 0.426 169 L N 0.183 121.498 121.223 0.153 0.000 2.044 169 L HA -0.158 4.182 4.340 0.001 0.000 0.205 169 L C 2.175 179.038 176.870 -0.012 0.000 1.075 169 L CA 0.830 55.617 54.840 -0.087 0.000 0.747 169 L CB -0.396 41.516 42.059 -0.246 0.000 0.903 169 L HN 0.205 nan 8.230 nan 0.000 0.435 170 E N 0.357 120.563 120.200 0.009 0.000 2.219 170 E HA -0.279 4.072 4.350 0.001 0.000 0.198 170 E C 1.903 178.521 176.600 0.029 0.000 0.998 170 E CA 1.080 57.484 56.400 0.008 0.000 0.818 170 E CB -0.161 29.543 29.700 0.008 0.000 0.741 170 E HN 0.244 nan 8.360 nan 0.000 0.477 171 K N 1.283 121.722 120.400 0.064 0.000 2.167 171 K HA 0.034 4.355 4.320 0.001 0.000 0.203 171 K C 1.447 178.099 176.600 0.086 0.000 1.052 171 K CA 1.124 57.452 56.287 0.068 0.000 0.956 171 K CB -0.056 32.491 32.500 0.077 0.000 0.735 171 K HN 0.033 nan 8.250 nan 0.000 0.451 172 A N -0.083 122.820 122.820 0.137 0.000 2.415 172 A HA 0.410 4.731 4.320 0.001 0.000 0.248 172 A C 0.796 178.443 177.584 0.106 0.000 1.299 172 A CA 0.160 52.289 52.037 0.153 0.000 0.899 172 A CB -0.760 18.430 19.000 0.318 0.000 0.997 172 A HN 0.394 nan 8.150 nan 0.000 0.506 173 G N -0.379 108.463 108.800 0.069 0.000 2.372 173 G HA2 -0.150 3.811 3.960 0.001 0.000 0.297 173 G HA3 -0.150 3.811 3.960 0.001 0.000 0.297 173 G C 0.633 175.619 174.900 0.144 0.000 1.005 173 G CA 1.014 46.158 45.100 0.073 0.000 1.173 173 G HN 1.646 nan 8.290 nan 0.000 0.511 174 V N -3.693 116.274 119.914 0.088 0.000 3.380 174 V HA 0.286 4.407 4.120 0.001 0.000 0.277 174 V C 1.861 177.950 176.094 -0.008 0.000 1.590 174 V CA 1.110 63.417 62.300 0.012 0.000 1.019 174 V CB 0.225 31.965 31.823 -0.139 0.000 0.828 174 V HN 0.318 nan 8.190 nan 0.000 0.427 175 E N 2.887 123.097 120.200 0.017 0.000 2.253 175 E HA -0.295 4.056 4.350 0.001 0.000 0.202 175 E C 1.904 178.528 176.600 0.040 0.000 1.014 175 E CA 2.495 58.881 56.400 -0.025 0.000 0.823 175 E CB -0.914 28.770 29.700 -0.027 0.000 0.736 175 E HN 0.975 nan 8.360 nan 0.000 0.478 176 H N -0.491 118.515 119.070 -0.107 0.000 2.506 176 H HA 0.198 4.754 4.556 0.001 0.000 0.289 176 H C 1.936 177.211 175.328 -0.089 0.000 1.009 176 H CA 1.034 57.028 56.048 -0.090 0.000 1.303 176 H CB -0.646 29.079 29.762 -0.062 0.000 1.453 176 H HN 0.321 nan 8.280 nan 0.000 0.526 177 Q N 0.810 120.240 119.800 -0.616 0.000 2.020 177 Q HA -0.112 4.228 4.340 0.001 0.000 0.202 177 Q C 2.359 178.214 176.000 -0.241 0.000 0.982 177 Q CA 1.578 57.090 55.803 -0.484 0.000 0.838 177 Q CB -0.059 28.426 28.738 -0.422 0.000 0.899 177 Q HN 0.363 nan 8.270 nan 0.000 0.423 178 L N 1.362 122.461 121.223 -0.207 0.000 2.051 178 L HA -0.254 4.087 4.340 0.001 0.000 0.214 178 L C 2.714 179.458 176.870 -0.209 0.000 1.076 178 L CA 2.255 56.980 54.840 -0.191 0.000 0.758 178 L CB -0.493 41.420 42.059 -0.242 0.000 0.890 178 L HN 0.246 nan 8.230 nan 0.000 0.433 179 R N -0.659 119.718 120.500 -0.205 0.000 2.127 179 R HA -0.190 4.150 4.340 0.001 0.000 0.238 179 R C 2.349 178.550 176.300 -0.165 0.000 1.134 179 R CA 1.645 57.618 56.100 -0.213 0.000 0.975 179 R CB -0.161 30.049 30.300 -0.150 0.000 0.865 179 R HN 0.411 nan 8.270 nan 0.000 0.447 180 R N 0.219 120.638 120.500 -0.136 0.000 2.066 180 R HA -0.090 4.251 4.340 0.001 0.000 0.232 180 R C 2.273 178.536 176.300 -0.062 0.000 1.131 180 R CA 1.838 57.883 56.100 -0.091 0.000 0.955 180 R CB -0.235 30.005 30.300 -0.100 0.000 0.851 180 R HN 0.409 nan 8.270 nan 0.000 0.432 181 E N 0.531 120.700 120.200 -0.052 0.000 2.031 181 E HA -0.172 4.179 4.350 0.001 0.000 0.193 181 E C 2.099 178.690 176.600 -0.013 0.000 0.994 181 E CA 1.254 57.675 56.400 0.034 0.000 0.800 181 E CB -0.271 29.477 29.700 0.080 0.000 0.752 181 E HN 0.050 nan 8.360 nan 0.000 0.447 182 V N 1.845 121.681 119.914 -0.129 0.000 2.324 182 V HA -0.300 3.820 4.120 0.001 0.000 0.250 182 V C 2.168 178.207 176.094 -0.092 0.000 1.060 182 V CA 1.947 64.130 62.300 -0.195 0.000 1.042 182 V CB -0.266 31.287 31.823 -0.451 0.000 0.650 182 V HN 0.256 nan 8.190 nan 0.000 0.450 183 E N -0.113 120.029 120.200 -0.097 0.000 2.049 183 E HA -0.228 4.123 4.350 0.001 0.000 0.198 183 E C 2.053 178.529 176.600 -0.207 0.000 1.007 183 E CA 2.221 58.569 56.400 -0.086 0.000 0.809 183 E CB -0.360 29.312 29.700 -0.046 0.000 0.749 183 E HN 0.669 nan 8.360 nan 0.000 0.450 184 I N 0.802 121.304 120.570 -0.114 0.000 2.060 184 I HA -0.318 3.852 4.170 0.001 0.000 0.233 184 I C 2.839 178.837 176.117 -0.197 0.000 1.054 184 I CA 1.330 62.562 61.300 -0.113 0.000 1.318 184 I CB -0.530 37.462 38.000 -0.014 0.000 1.054 184 I HN 0.128 nan 8.210 nan 0.000 0.395 185 Q N 0.781 120.476 119.800 -0.176 0.000 2.404 185 Q HA -0.258 4.082 4.340 0.001 0.000 0.214 185 Q C 1.995 177.912 176.000 -0.139 0.000 0.992 185 Q CA 1.989 57.660 55.803 -0.221 0.000 0.899 185 Q CB -0.116 28.612 28.738 -0.016 0.000 0.921 185 Q HN 0.641 nan 8.270 nan 0.000 0.453 186 S N -2.242 113.364 115.700 -0.157 0.000 2.561 186 S HA -0.082 4.389 4.470 0.001 0.000 0.225 186 S C 0.654 175.219 174.600 -0.059 0.000 0.977 186 S CA 0.625 58.755 58.200 -0.118 0.000 0.926 186 S CB -0.111 63.016 63.200 -0.123 0.000 0.769 186 S HN 0.591 nan 8.310 nan 0.000 0.533 187 H N -0.076 118.999 119.070 0.007 0.000 2.674 187 H HA 0.448 5.005 4.556 0.001 0.000 0.274 187 H C -0.585 174.761 175.328 0.031 0.000 1.121 187 H CA -0.513 55.547 56.048 0.020 0.000 1.132 187 H CB 0.442 30.204 29.762 0.000 0.000 1.606 187 H HN 0.254 nan 8.280 nan 0.000 0.558 188 L N 2.540 123.817 121.223 0.090 0.000 2.272 188 L HA 0.385 4.726 4.340 0.001 0.000 0.284 188 L C -0.256 176.720 176.870 0.176 0.000 1.045 188 L CA -0.269 54.654 54.840 0.139 0.000 0.842 188 L CB 0.749 42.711 42.059 -0.161 0.000 1.224 188 L HN 0.136 nan 8.230 nan 0.000 0.430 189 R N 2.916 123.553 120.500 0.228 0.000 2.275 189 R HA 0.496 4.837 4.340 0.001 0.000 0.326 189 R C -0.840 175.338 176.300 -0.203 0.000 0.973 189 R CA -0.652 55.471 56.100 0.039 0.000 0.854 189 R CB 1.275 31.609 30.300 0.056 0.000 1.156 189 R HN 0.438 nan 8.270 nan 0.000 0.487 190 H N 4.039 122.957 119.070 -0.253 0.000 3.086 190 H HA 0.129 4.686 4.556 0.001 0.000 0.353 190 H C -2.183 173.072 175.328 -0.122 0.000 1.134 190 H CA -1.747 54.098 56.048 -0.339 0.000 1.248 190 H CB 2.611 32.069 29.762 -0.508 0.000 1.878 190 H HN 0.285 nan 8.280 nan 0.000 0.527 191 P HA -0.131 nan 4.420 nan 0.000 0.220 191 P C 0.304 177.681 177.300 0.128 0.000 1.144 191 P CA 1.044 64.090 63.100 -0.089 0.000 0.800 191 P CB 0.534 32.117 31.700 -0.195 0.000 0.772 192 N N -0.287 118.679 118.700 0.443 0.000 2.273 192 N HA 0.234 4.975 4.740 0.001 0.000 0.231 192 N C 0.203 175.847 175.510 0.224 0.000 1.134 192 N CA 0.075 53.308 53.050 0.305 0.000 0.856 192 N CB 0.796 39.464 38.487 0.301 0.000 1.068 192 N HN 0.311 nan 8.380 nan 0.000 0.510 193 I N 1.190 121.898 120.570 0.230 0.000 2.512 193 I HA 0.152 4.322 4.170 0.001 0.000 0.287 193 I C -0.439 175.777 176.117 0.166 0.000 1.069 193 I CA -1.033 60.396 61.300 0.215 0.000 1.056 193 I CB 2.503 40.629 38.000 0.209 0.000 1.229 193 I HN -0.214 nan 8.210 nan 0.000 0.429 194 L N 6.354 127.685 121.223 0.181 0.000 2.700 194 L HA -0.027 4.313 4.340 0.001 0.000 0.276 194 L C 0.609 177.519 176.870 0.065 0.000 1.200 194 L CA 0.540 55.456 54.840 0.127 0.000 0.951 194 L CB -0.199 41.973 42.059 0.188 0.000 1.226 194 L HN 0.508 nan 8.230 nan 0.000 0.489 195 R N 4.615 125.080 120.500 -0.059 0.000 2.370 195 R HA 0.272 4.612 4.340 0.001 0.000 0.309 195 R C -0.964 175.116 176.300 -0.366 0.000 1.059 195 R CA -0.183 55.784 56.100 -0.221 0.000 0.981 195 R CB 0.174 30.263 30.300 -0.352 0.000 0.972 195 R HN 0.597 nan 8.270 nan 0.000 0.437 196 L N 6.738 127.834 121.223 -0.213 0.000 2.315 196 L HA 0.267 4.607 4.340 0.001 0.000 0.278 196 L C -0.371 176.448 176.870 -0.085 0.000 1.088 196 L CA 0.112 54.861 54.840 -0.151 0.000 0.899 196 L CB 0.210 42.224 42.059 -0.075 0.000 1.277 196 L HN 0.812 nan 8.230 nan 0.000 0.431 197 Y N 3.765 124.118 120.300 0.089 0.000 2.224 197 Y HA 0.189 4.739 4.550 0.001 0.000 0.289 197 Y C 1.579 177.524 175.900 0.076 0.000 1.146 197 Y CA 0.620 58.795 58.100 0.124 0.000 1.182 197 Y CB 0.085 38.660 38.460 0.191 0.000 0.983 197 Y HN 0.680 nan 8.280 nan 0.000 0.524 198 G N -1.918 106.911 108.800 0.047 0.000 2.441 198 G HA2 0.447 4.408 3.960 0.001 0.000 0.294 198 G HA3 0.447 4.408 3.960 0.001 0.000 0.294 198 G C -2.199 172.611 174.900 -0.149 0.000 1.393 198 G CA -0.483 44.531 45.100 -0.144 0.000 0.796 198 G HN 0.053 nan 8.290 nan 0.000 0.494 199 Y N -1.737 118.554 120.300 -0.015 0.000 2.656 199 Y HA 0.863 5.413 4.550 0.001 0.000 0.334 199 Y C -1.216 174.819 175.900 0.224 0.000 1.179 199 Y CA -2.815 55.265 58.100 -0.033 0.000 1.050 199 Y CB 1.238 39.649 38.460 -0.081 0.000 1.308 199 Y HN 1.496 nan 8.280 nan 0.000 0.456 200 F N -0.238 119.960 119.950 0.414 0.000 2.708 200 F HA 0.680 5.207 4.527 0.001 0.000 0.309 200 F C -1.467 174.595 175.800 0.436 0.000 1.120 200 F CA -1.022 57.220 58.000 0.403 0.000 0.978 200 F CB 1.281 40.412 39.000 0.218 0.000 1.283 200 F HN 0.937 nan 8.300 nan 0.000 0.439 201 H N 0.090 119.415 119.070 0.425 0.000 2.693 201 H HA 0.884 5.441 4.556 0.001 0.000 0.348 201 H C -1.482 174.068 175.328 0.370 0.000 1.222 201 H CA -0.332 55.888 56.048 0.287 0.000 1.270 201 H CB 2.044 31.890 29.762 0.140 0.000 1.798 201 H HN 0.846 nan 8.280 nan 0.000 0.592 202 D N -0.912 119.663 120.400 0.292 0.000 3.557 202 D HA 0.274 4.914 4.640 0.001 0.000 0.331 202 D C 1.117 177.534 176.300 0.196 0.000 1.442 202 D CA 0.072 54.203 54.000 0.218 0.000 0.971 202 D CB 0.374 41.355 40.800 0.302 0.000 1.423 202 D HN 0.582 nan 8.370 nan 0.000 0.604 203 A N -0.055 122.865 122.820 0.166 0.000 1.885 203 A HA -0.094 4.227 4.320 0.001 0.000 0.215 203 A C 1.812 179.476 177.584 0.134 0.000 1.255 203 A CA 4.021 56.141 52.037 0.139 0.000 0.692 203 A CB -1.716 17.363 19.000 0.131 0.000 0.842 203 A HN 1.003 nan 8.150 nan 0.000 0.465 204 T N -2.744 111.895 114.554 0.143 0.000 3.129 204 T HA 0.453 4.804 4.350 0.001 0.000 0.267 204 T C 0.247 175.035 174.700 0.147 0.000 1.018 204 T CA -0.003 62.192 62.100 0.158 0.000 0.903 204 T CB -0.242 68.746 68.868 0.200 0.000 1.067 204 T HN 0.790 nan 8.240 nan 0.000 0.549 205 R N -0.536 119.965 120.500 0.002 0.000 2.764 205 R HA 0.793 5.133 4.340 0.001 0.000 0.270 205 R C -2.067 173.993 176.300 -0.400 0.000 1.014 205 R CA -0.999 54.932 56.100 -0.281 0.000 0.904 205 R CB 1.507 31.438 30.300 -0.616 0.000 1.236 205 R HN 0.007 nan 8.270 nan 0.000 0.466 206 V N 1.583 121.157 119.914 -0.566 0.000 2.680 206 V HA 0.482 4.602 4.120 0.001 0.000 0.309 206 V C -1.355 174.276 176.094 -0.772 0.000 1.052 206 V CA -0.719 61.283 62.300 -0.496 0.000 0.908 206 V CB 1.603 33.255 31.823 -0.285 0.000 1.001 206 V HN 0.603 nan 8.190 nan 0.000 0.431 207 Y N 4.230 124.242 120.300 -0.480 0.000 2.393 207 Y HA 0.720 5.271 4.550 0.001 0.000 0.341 207 Y C -0.159 175.428 175.900 -0.521 0.000 0.988 207 Y CA -0.940 56.767 58.100 -0.655 0.000 1.078 207 Y CB 1.621 39.295 38.460 -1.310 0.000 1.203 207 Y HN 0.349 nan 8.280 nan 0.000 0.453 208 L N 5.008 126.101 121.223 -0.217 0.000 2.342 208 L HA 0.422 4.762 4.340 0.001 0.000 0.276 208 L C -0.986 175.793 176.870 -0.150 0.000 0.997 208 L CA -0.865 53.877 54.840 -0.163 0.000 0.838 208 L CB 1.204 43.148 42.059 -0.192 0.000 1.224 208 L HN 0.520 nan 8.230 nan 0.000 0.416 209 I N 5.082 125.554 120.570 -0.163 0.000 2.471 209 I HA 0.188 4.359 4.170 0.001 0.000 0.294 209 I C 0.173 176.334 176.117 0.072 0.000 1.123 209 I CA 0.272 61.506 61.300 -0.109 0.000 1.336 209 I CB -0.254 37.646 38.000 -0.166 0.000 1.430 209 I HN 0.466 nan 8.210 nan 0.000 0.533 210 L N 5.179 126.461 121.223 0.098 0.000 2.334 210 L HA 0.432 4.772 4.340 0.001 0.000 0.272 210 L C 0.761 177.752 176.870 0.202 0.000 1.020 210 L CA -0.834 54.060 54.840 0.090 0.000 0.812 210 L CB 1.601 43.719 42.059 0.098 0.000 1.264 210 L HN 0.556 nan 8.230 nan 0.000 0.439 211 E N 1.165 121.386 120.200 0.034 0.000 2.404 211 E HA -0.039 4.311 4.350 0.001 0.000 0.261 211 E C -1.523 175.213 176.600 0.226 0.000 1.074 211 E CA -0.293 56.232 56.400 0.209 0.000 0.917 211 E CB 0.717 30.430 29.700 0.022 0.000 0.965 211 E HN 0.446 nan 8.360 nan 0.000 0.433 212 Y N 2.759 123.132 120.300 0.122 0.000 2.353 212 Y HA 0.479 5.030 4.550 0.001 0.000 0.340 212 Y C -0.860 175.072 175.900 0.053 0.000 0.972 212 Y CA -0.810 57.328 58.100 0.062 0.000 1.157 212 Y CB 1.057 39.526 38.460 0.014 0.000 1.157 212 Y HN 0.585 nan 8.280 nan 0.000 0.495 213 A N 8.697 131.142 122.820 -0.625 0.000 2.260 213 A HA 0.470 4.791 4.320 0.001 0.000 0.312 213 A C -2.246 174.788 177.584 -0.917 0.000 1.321 213 A CA -1.573 50.151 52.037 -0.521 0.000 0.928 213 A CB 0.444 19.294 19.000 -0.250 0.000 1.158 213 A HN 0.743 nan 8.150 nan 0.000 0.542 214 P HA -0.012 nan 4.420 nan 0.000 0.224 214 P C 0.934 178.155 177.300 -0.133 0.000 1.157 214 P CA 0.627 63.517 63.100 -0.351 0.000 0.799 214 P CB 0.192 31.893 31.700 0.002 0.000 0.809 215 L N -2.278 118.870 121.223 -0.125 0.000 2.591 215 L HA 0.262 4.603 4.340 0.001 0.000 0.228 215 L C 1.318 178.152 176.870 -0.060 0.000 1.133 215 L CA 0.321 55.123 54.840 -0.065 0.000 0.880 215 L CB -1.099 40.930 42.059 -0.049 0.000 1.033 215 L HN 0.113 nan 8.230 nan 0.000 0.450 216 G N 0.833 109.579 108.800 -0.089 0.000 2.568 216 G HA2 -0.263 3.698 3.960 0.001 0.000 0.222 216 G HA3 -0.263 3.698 3.960 0.001 0.000 0.222 216 G C 0.028 174.901 174.900 -0.047 0.000 1.321 216 G CA -0.197 44.868 45.100 -0.057 0.000 0.893 216 G HN 0.283 nan 8.290 nan 0.000 0.569 217 T N -2.357 112.189 114.554 -0.015 0.000 2.902 217 T HA 0.618 4.969 4.350 0.001 0.000 0.280 217 T C 1.481 176.194 174.700 0.022 0.000 0.992 217 T CA 0.396 62.500 62.100 0.007 0.000 1.015 217 T CB 1.704 70.606 68.868 0.058 0.000 1.044 217 T HN 1.297 nan 8.240 nan 0.000 0.520 218 V N 1.268 121.199 119.914 0.029 0.000 2.548 218 V HA -0.041 4.079 4.120 0.001 0.000 0.249 218 V C 2.033 178.238 176.094 0.184 0.000 1.055 218 V CA 1.474 63.808 62.300 0.056 0.000 1.065 218 V CB -1.384 30.417 31.823 -0.037 0.000 0.681 218 V HN 0.952 nan 8.190 nan 0.000 0.462 219 Y N 1.155 121.482 120.300 0.046 0.000 2.207 219 Y HA -0.319 4.232 4.550 0.001 0.000 0.287 219 Y C 2.755 178.685 175.900 0.051 0.000 1.156 219 Y CA 1.974 60.101 58.100 0.045 0.000 1.182 219 Y CB 0.053 38.519 38.460 0.009 0.000 0.979 219 Y HN 0.136 nan 8.280 nan 0.000 0.521 220 R N 1.215 121.624 120.500 -0.152 0.000 2.064 220 R HA -0.192 4.149 4.340 0.001 0.000 0.228 220 R C 2.271 178.514 176.300 -0.095 0.000 1.144 220 R CA 2.177 58.148 56.100 -0.215 0.000 0.932 220 R CB -0.945 29.303 30.300 -0.086 0.000 0.833 220 R HN 0.547 nan 8.270 nan 0.000 0.429 221 E N -0.472 119.742 120.200 0.024 0.000 2.273 221 E HA -0.218 4.133 4.350 0.001 0.000 0.198 221 E C 1.521 178.282 176.600 0.269 0.000 1.002 221 E CA 1.291 57.758 56.400 0.111 0.000 0.828 221 E CB -0.077 29.684 29.700 0.101 0.000 0.747 221 E HN 0.290 nan 8.360 nan 0.000 0.491 222 L N 0.353 121.687 121.223 0.184 0.000 2.253 222 L HA 0.028 4.369 4.340 0.001 0.000 0.205 222 L C 2.191 179.007 176.870 -0.090 0.000 1.078 222 L CA 1.265 56.099 54.840 -0.011 0.000 0.805 222 L CB -0.070 41.850 42.059 -0.230 0.000 0.963 222 L HN 0.042 nan 8.230 nan 0.000 0.459 223 Q N -0.639 119.040 119.800 -0.201 0.000 2.488 223 Q HA -0.182 4.159 4.340 0.001 0.000 0.211 223 Q C 1.873 177.800 176.000 -0.122 0.000 0.967 223 Q CA 0.949 56.607 55.803 -0.242 0.000 0.926 223 Q CB 0.169 28.604 28.738 -0.505 0.000 0.992 223 Q HN 0.512 nan 8.270 nan 0.000 0.506 224 K N -0.240 120.121 120.400 -0.065 0.000 2.157 224 K HA 0.040 4.361 4.320 0.001 0.000 0.207 224 K C 1.299 177.905 176.600 0.009 0.000 1.030 224 K CA 0.249 56.523 56.287 -0.022 0.000 0.965 224 K CB 0.139 32.636 32.500 -0.005 0.000 0.877 224 K HN 0.204 nan 8.250 nan 0.000 0.460 225 L N 2.320 123.581 121.223 0.063 0.000 2.627 225 L HA 0.071 4.412 4.340 0.001 0.000 0.232 225 L C 0.816 177.707 176.870 0.035 0.000 1.150 225 L CA 0.563 55.447 54.840 0.074 0.000 0.917 225 L CB -0.329 41.831 42.059 0.169 0.000 1.104 225 L HN 0.464 nan 8.230 nan 0.000 0.445 226 S N -0.410 115.286 115.700 -0.008 0.000 1.885 226 S HA -0.330 4.140 4.470 0.001 0.000 0.220 226 S C 0.425 174.980 174.600 -0.075 0.000 0.988 226 S CA 1.987 60.164 58.200 -0.038 0.000 1.627 226 S CB -1.281 61.900 63.200 -0.032 0.000 2.182 226 S HN 0.727 nan 8.310 nan 0.000 0.556 227 K N 0.605 120.968 120.400 -0.063 0.000 2.551 227 K HA 0.701 5.021 4.320 0.001 0.000 0.269 227 K C -1.116 175.531 176.600 0.078 0.000 0.949 227 K CA -1.038 55.190 56.287 -0.098 0.000 0.849 227 K CB 1.056 33.504 32.500 -0.087 0.000 1.411 227 K HN 0.270 nan 8.250 nan 0.000 0.432 228 F N 1.126 121.083 119.950 0.013 0.000 2.399 228 F HA 0.174 4.701 4.527 0.001 0.000 0.328 228 F C 0.715 176.509 175.800 -0.011 0.000 1.084 228 F CA -0.923 57.062 58.000 -0.024 0.000 1.053 228 F CB 1.435 40.407 39.000 -0.045 0.000 1.209 228 F HN 0.717 nan 8.300 nan 0.000 0.502 229 D N 0.071 120.562 120.400 0.153 0.000 2.313 229 D HA 0.045 4.685 4.640 0.001 0.000 0.247 229 D C 0.757 177.114 176.300 0.094 0.000 1.094 229 D CA -0.427 53.617 54.000 0.074 0.000 0.925 229 D CB 0.819 41.617 40.800 -0.004 0.000 1.188 229 D HN 0.615 nan 8.370 nan 0.000 0.430 230 E N -0.050 120.224 120.200 0.124 0.000 2.197 230 E HA -0.374 3.977 4.350 0.001 0.000 0.205 230 E C 1.525 178.094 176.600 -0.052 0.000 1.029 230 E CA 1.785 58.283 56.400 0.164 0.000 0.828 230 E CB 0.136 29.938 29.700 0.169 0.000 0.737 230 E HN 0.515 nan 8.360 nan 0.000 0.464 231 Q N -0.492 119.241 119.800 -0.111 0.000 2.062 231 Q HA -0.064 4.277 4.340 0.001 0.000 0.196 231 Q C 2.032 177.888 176.000 -0.239 0.000 0.967 231 Q CA 1.279 56.961 55.803 -0.202 0.000 0.832 231 Q CB -0.199 28.434 28.738 -0.175 0.000 0.899 231 Q HN 0.151 nan 8.270 nan 0.000 0.442 232 R N -0.169 120.173 120.500 -0.264 0.000 2.096 232 R HA -0.129 4.212 4.340 0.001 0.000 0.235 232 R C 1.732 177.762 176.300 -0.451 0.000 1.127 232 R CA 1.825 57.614 56.100 -0.518 0.000 0.968 232 R CB -0.339 29.595 30.300 -0.610 0.000 0.861 232 R HN 0.198 nan 8.270 nan 0.000 0.440 233 T N 0.674 115.202 114.554 -0.043 0.000 2.595 233 T HA -0.145 4.206 4.350 0.001 0.000 0.264 233 T C 1.865 176.706 174.700 0.234 0.000 1.058 233 T CA 1.716 63.996 62.100 0.300 0.000 1.166 233 T CB -0.547 68.603 68.868 0.470 0.000 0.863 233 T HN 0.504 nan 8.240 nan 0.000 0.415 234 A N 1.108 123.912 122.820 -0.027 0.000 1.948 234 A HA -0.187 4.133 4.320 0.001 0.000 0.220 234 A C 2.506 180.052 177.584 -0.063 0.000 1.177 234 A CA 2.367 54.279 52.037 -0.210 0.000 0.636 234 A CB -1.277 17.309 19.000 -0.691 0.000 0.815 234 A HN 0.546 nan 8.150 nan 0.000 0.449 235 T N -1.502 112.990 114.554 -0.103 0.000 2.812 235 T HA -0.078 4.272 4.350 0.001 0.000 0.264 235 T C 1.756 176.525 174.700 0.115 0.000 1.042 235 T CA 1.361 63.423 62.100 -0.062 0.000 1.140 235 T CB -0.380 68.378 68.868 -0.183 0.000 0.870 235 T HN 0.487 nan 8.240 nan 0.000 0.445 236 Y N 1.384 121.724 120.300 0.067 0.000 2.181 236 Y HA -0.029 4.522 4.550 0.001 0.000 0.288 236 Y C 2.390 178.423 175.900 0.221 0.000 1.146 236 Y CA -0.362 57.824 58.100 0.143 0.000 1.164 236 Y CB -0.764 37.806 38.460 0.183 0.000 0.982 236 Y HN 0.157 nan 8.280 nan 0.000 0.515 237 I N -0.609 120.213 120.570 0.420 0.000 2.286 237 I HA -0.253 3.918 4.170 0.001 0.000 0.248 237 I C 2.120 178.357 176.117 0.201 0.000 1.115 237 I CA 1.504 62.980 61.300 0.292 0.000 1.392 237 I CB -1.701 36.465 38.000 0.277 0.000 1.065 237 I HN 0.187 nan 8.210 nan 0.000 0.418 238 T N 1.048 115.705 114.554 0.171 0.000 2.652 238 T HA -0.187 4.163 4.350 0.001 0.000 0.267 238 T C 1.745 176.529 174.700 0.140 0.000 1.039 238 T CA 1.506 63.683 62.100 0.128 0.000 1.153 238 T CB -0.286 68.633 68.868 0.086 0.000 0.863 238 T HN 0.459 nan 8.240 nan 0.000 0.428 239 E N 1.070 121.368 120.200 0.164 0.000 2.085 239 E HA -0.087 4.263 4.350 0.001 0.000 0.194 239 E C 2.337 179.025 176.600 0.145 0.000 0.994 239 E CA 0.900 57.403 56.400 0.171 0.000 0.801 239 E CB -0.429 29.384 29.700 0.188 0.000 0.743 239 E HN 0.404 nan 8.360 nan 0.000 0.453 240 L N 0.762 122.069 121.223 0.139 0.000 2.017 240 L HA -0.193 4.147 4.340 0.001 0.000 0.208 240 L C 2.689 179.607 176.870 0.079 0.000 1.073 240 L CA 1.083 55.978 54.840 0.092 0.000 0.745 240 L CB -0.534 41.582 42.059 0.096 0.000 0.894 240 L HN 0.155 nan 8.230 nan 0.000 0.432 241 A N 0.219 123.100 122.820 0.102 0.000 1.908 241 A HA -0.259 4.062 4.320 0.001 0.000 0.218 241 A C 1.962 179.601 177.584 0.092 0.000 1.181 241 A CA 2.278 54.373 52.037 0.096 0.000 0.627 241 A CB -0.876 18.187 19.000 0.105 0.000 0.818 241 A HN 0.556 nan 8.150 nan 0.000 0.445 242 N N 0.005 118.768 118.700 0.105 0.000 2.039 242 N HA -0.073 4.668 4.740 0.001 0.000 0.193 242 N C 2.074 177.597 175.510 0.021 0.000 1.044 242 N CA 1.139 54.265 53.050 0.127 0.000 0.847 242 N CB -0.301 38.315 38.487 0.215 0.000 1.030 242 N HN 0.477 nan 8.380 nan 0.000 0.422 243 A N 1.595 124.312 122.820 -0.172 0.000 1.883 243 A HA -0.132 4.189 4.320 0.001 0.000 0.217 243 A C 2.173 179.732 177.584 -0.041 0.000 1.186 243 A CA 1.201 52.958 52.037 -0.466 0.000 0.624 243 A CB -0.942 17.880 19.000 -0.296 0.000 0.822 243 A HN 0.205 nan 8.150 nan 0.000 0.444 244 L N -0.781 120.476 121.223 0.058 0.000 2.127 244 L HA -0.177 4.164 4.340 0.001 0.000 0.211 244 L C 2.864 179.832 176.870 0.163 0.000 1.089 244 L CA 1.387 56.315 54.840 0.146 0.000 0.757 244 L CB -0.417 41.717 42.059 0.124 0.000 0.899 244 L HN 0.422 nan 8.230 nan 0.000 0.434 245 S N -1.032 114.744 115.700 0.127 0.000 2.345 245 S HA -0.217 4.254 4.470 0.001 0.000 0.219 245 S C 1.939 176.636 174.600 0.161 0.000 1.031 245 S CA 0.916 59.194 58.200 0.130 0.000 0.984 245 S CB -0.326 62.934 63.200 0.100 0.000 0.874 245 S HN 0.498 nan 8.310 nan 0.000 0.451 246 Y N 1.416 121.737 120.300 0.035 0.000 2.228 246 Y HA -0.258 4.292 4.550 0.001 0.000 0.285 246 Y C 2.201 178.123 175.900 0.036 0.000 1.178 246 Y CA 1.234 59.362 58.100 0.047 0.000 1.202 246 Y CB -0.797 37.684 38.460 0.035 0.000 0.974 246 Y HN 0.359 nan 8.280 nan 0.000 0.527 247 C N -1.153 118.059 119.300 -0.147 0.000 2.507 247 C HA -0.060 4.401 4.460 0.001 0.000 0.280 247 C C 2.644 177.615 174.990 -0.031 0.000 1.345 247 C CA 0.748 59.643 59.018 -0.205 0.000 1.736 247 C CB -1.312 26.420 27.740 -0.014 0.000 2.060 247 C HN 0.662 nan 8.230 nan 0.000 0.498 248 H N 1.997 121.062 119.070 -0.009 0.000 2.422 248 H HA -0.117 4.440 4.556 0.001 0.000 0.298 248 H C 2.118 177.439 175.328 -0.011 0.000 1.098 248 H CA 2.053 58.113 56.048 0.021 0.000 1.315 248 H CB -0.105 29.687 29.762 0.051 0.000 1.382 248 H HN 0.552 nan 8.280 nan 0.000 0.523 249 S N -0.579 115.207 115.700 0.144 0.000 2.650 249 S HA 0.096 4.566 4.470 0.001 0.000 0.219 249 S C 1.081 175.664 174.600 -0.028 0.000 0.960 249 S CA -0.122 58.125 58.200 0.079 0.000 0.925 249 S CB 0.111 63.352 63.200 0.069 0.000 0.775 249 S HN 0.329 nan 8.310 nan 0.000 0.525 250 K N 0.363 120.707 120.400 -0.094 0.000 2.564 250 K HA 0.355 4.675 4.320 0.001 0.000 0.201 250 K C -0.270 176.281 176.600 -0.083 0.000 1.086 250 K CA -0.444 55.769 56.287 -0.123 0.000 1.062 250 K CB 0.451 32.800 32.500 -0.253 0.000 0.849 250 K HN 0.107 nan 8.250 nan 0.000 0.529 251 R N 0.119 120.581 120.500 -0.064 0.000 3.656 251 R HA -0.127 4.213 4.340 0.001 0.000 0.297 251 R C -1.201 175.072 176.300 -0.046 0.000 1.166 251 R CA 0.410 56.475 56.100 -0.059 0.000 0.799 251 R CB -1.869 28.410 30.300 -0.035 0.000 1.285 251 R HN -0.026 nan 8.270 nan 0.000 0.477 252 V N 1.347 121.234 119.914 -0.046 0.000 2.540 252 V HA 0.623 4.743 4.120 0.001 0.000 0.302 252 V C 0.560 176.723 176.094 0.116 0.000 1.035 252 V CA -0.633 61.683 62.300 0.027 0.000 0.873 252 V CB 2.018 33.818 31.823 -0.039 0.000 0.992 252 V HN 0.167 nan 8.190 nan 0.000 0.428 253 I N 2.573 123.257 120.570 0.191 0.000 3.108 253 I HA 0.593 4.764 4.170 0.001 0.000 0.312 253 I C -0.868 175.442 176.117 0.322 0.000 1.095 253 I CA -0.952 60.478 61.300 0.218 0.000 1.000 253 I CB 2.355 40.406 38.000 0.086 0.000 1.229 253 I HN 0.628 nan 8.210 nan 0.000 0.454 254 H N 1.045 120.168 119.070 0.089 0.000 2.679 254 H HA 0.558 5.114 4.556 0.001 0.000 0.367 254 H C -0.374 174.895 175.328 -0.097 0.000 1.162 254 H CA -0.520 55.460 56.048 -0.113 0.000 1.181 254 H CB 1.725 31.351 29.762 -0.226 0.000 1.693 254 H HN 0.411 nan 8.280 nan 0.000 0.538 255 R N 0.667 120.865 120.500 -0.502 0.000 2.615 255 R HA 0.110 4.451 4.340 0.001 0.000 0.178 255 R C -0.068 176.177 176.300 -0.092 0.000 0.958 255 R CA -0.305 55.642 56.100 -0.255 0.000 1.275 255 R CB -0.161 29.958 30.300 -0.302 0.000 1.207 255 R HN 0.773 nan 8.270 nan 0.000 0.535 256 D N 0.463 120.824 120.400 -0.064 0.000 2.371 256 D HA 0.167 4.808 4.640 0.001 0.000 0.242 256 D C -0.052 176.272 176.300 0.040 0.000 1.218 256 D CA 0.067 54.094 54.000 0.045 0.000 0.945 256 D CB 0.616 41.456 40.800 0.067 0.000 1.137 256 D HN 0.253 nan 8.370 nan 0.000 0.464 257 I N -0.818 119.780 120.570 0.047 0.000 2.534 257 I HA 0.266 4.436 4.170 0.001 0.000 0.288 257 I C -0.076 175.904 176.117 -0.228 0.000 1.077 257 I CA -0.896 60.389 61.300 -0.026 0.000 1.051 257 I CB 1.902 39.891 38.000 -0.018 0.000 1.234 257 I HN 0.103 nan 8.210 nan 0.000 0.425 258 K N 5.817 126.010 120.400 -0.345 0.000 2.221 258 K HA 0.475 4.795 4.320 0.001 0.000 0.243 258 K C -2.106 174.248 176.600 -0.409 0.000 0.968 258 K CA -1.617 54.250 56.287 -0.699 0.000 0.846 258 K CB 1.705 33.812 32.500 -0.656 0.000 1.141 258 K HN 0.128 nan 8.250 nan 0.000 0.434 259 P HA -0.127 nan 4.420 nan 0.000 0.217 259 P C 0.160 177.446 177.300 -0.025 0.000 1.150 259 P CA 1.154 64.231 63.100 -0.039 0.000 0.832 259 P CB 0.261 32.043 31.700 0.137 0.000 0.787 260 E N -0.782 119.320 120.200 -0.163 0.000 2.396 260 E HA -0.128 4.222 4.350 0.001 0.000 0.200 260 E C 0.863 177.407 176.600 -0.094 0.000 1.023 260 E CA 0.781 57.113 56.400 -0.113 0.000 0.857 260 E CB -0.653 28.890 29.700 -0.263 0.000 0.775 260 E HN 0.293 nan 8.360 nan 0.000 0.525 261 N N 0.009 118.633 118.700 -0.127 0.000 2.238 261 N HA 0.142 4.883 4.740 0.001 0.000 0.222 261 N C -0.725 174.735 175.510 -0.084 0.000 1.133 261 N CA 0.126 53.100 53.050 -0.126 0.000 0.854 261 N CB 0.791 39.184 38.487 -0.156 0.000 1.041 261 N HN 0.104 nan 8.380 nan 0.000 0.510 262 L N 1.284 122.476 121.223 -0.052 0.000 2.325 262 L HA 0.499 4.839 4.340 0.001 0.000 0.281 262 L C -0.235 176.609 176.870 -0.043 0.000 1.004 262 L CA -0.479 54.336 54.840 -0.042 0.000 0.823 262 L CB 1.916 43.955 42.059 -0.033 0.000 1.236 262 L HN -0.229 nan 8.230 nan 0.000 0.415 263 L N 3.669 124.865 121.223 -0.045 0.000 2.365 263 L HA 0.605 4.946 4.340 0.001 0.000 0.267 263 L C -0.615 176.214 176.870 -0.069 0.000 1.033 263 L CA -0.746 54.061 54.840 -0.055 0.000 0.802 263 L CB 1.776 43.804 42.059 -0.052 0.000 1.267 263 L HN 0.425 nan 8.230 nan 0.000 0.457 264 L N 0.293 121.469 121.223 -0.079 0.000 2.362 264 L HA 0.565 4.906 4.340 0.001 0.000 0.275 264 L C 0.527 177.354 176.870 -0.071 0.000 0.998 264 L CA -0.386 54.415 54.840 -0.064 0.000 0.820 264 L CB 1.770 43.796 42.059 -0.056 0.000 1.270 264 L HN 0.655 nan 8.230 nan 0.000 0.415 265 G N 0.222 109.000 108.800 -0.036 0.000 2.516 265 G HA2 0.202 4.163 3.960 0.001 0.000 0.276 265 G HA3 0.202 4.163 3.960 0.001 0.000 0.276 265 G C 1.032 175.918 174.900 -0.024 0.000 1.390 265 G CA 0.300 45.381 45.100 -0.031 0.000 1.050 265 G HN 0.699 nan 8.290 nan 0.000 0.519 266 S N -0.944 114.757 115.700 0.000 0.000 2.368 266 S HA 0.001 4.472 4.470 0.001 0.000 0.224 266 S C 2.168 176.773 174.600 0.007 0.000 1.029 266 S CA 1.503 59.711 58.200 0.012 0.000 0.988 266 S CB -0.417 62.805 63.200 0.037 0.000 0.838 266 S HN 1.071 nan 8.310 nan 0.000 0.462 267 A N 0.631 123.458 122.820 0.010 0.000 2.291 267 A HA 0.562 4.882 4.320 0.001 0.000 0.220 267 A C 1.624 179.208 177.584 -0.001 0.000 1.262 267 A CA 0.444 52.484 52.037 0.004 0.000 0.867 267 A CB -1.455 17.549 19.000 0.008 0.000 0.888 267 A HN 1.605 nan 8.150 nan 0.000 0.487 268 G N 0.178 108.978 108.800 0.001 0.000 2.143 268 G HA2 -0.263 3.697 3.960 0.001 0.000 0.248 268 G HA3 -0.263 3.697 3.960 0.001 0.000 0.248 268 G C -0.057 174.880 174.900 0.061 0.000 0.991 268 G CA 0.255 45.360 45.100 0.009 0.000 0.689 268 G HN 0.941 nan 8.290 nan 0.000 0.522 269 E N 0.790 121.019 120.200 0.049 0.000 2.313 269 E HA 0.465 4.815 4.350 0.001 0.000 0.276 269 E C 0.528 177.160 176.600 0.052 0.000 1.031 269 E CA -0.850 55.594 56.400 0.074 0.000 0.857 269 E CB 1.883 31.615 29.700 0.054 0.000 1.040 269 E HN 0.547 nan 8.360 nan 0.000 0.408 270 L N 2.210 123.468 121.223 0.059 0.000 2.452 270 L HA 0.251 4.592 4.340 0.001 0.000 0.267 270 L C -0.571 176.310 176.870 0.018 0.000 1.188 270 L CA -0.171 54.645 54.840 -0.039 0.000 0.821 270 L CB 0.477 42.467 42.059 -0.115 0.000 1.102 270 L HN 0.481 nan 8.230 nan 0.000 0.470 271 K N 4.688 125.090 120.400 0.004 0.000 2.565 271 K HA 0.453 4.774 4.320 0.001 0.000 0.249 271 K C -1.081 175.550 176.600 0.051 0.000 0.958 271 K CA -0.217 56.099 56.287 0.050 0.000 0.806 271 K CB 1.806 34.332 32.500 0.042 0.000 1.194 271 K HN 0.462 nan 8.250 nan 0.000 0.434 272 I N 2.998 123.625 120.570 0.095 0.000 2.494 272 I HA 0.056 4.227 4.170 0.001 0.000 0.289 272 I C 0.746 176.961 176.117 0.162 0.000 1.106 272 I CA 0.231 61.579 61.300 0.081 0.000 1.369 272 I CB 1.066 39.130 38.000 0.107 0.000 1.410 272 I HN 0.822 nan 8.210 nan 0.000 0.523 273 A N 4.794 127.660 122.820 0.075 0.000 2.324 273 A HA 0.096 4.417 4.320 0.001 0.000 0.220 273 A C 0.539 178.076 177.584 -0.079 0.000 1.209 273 A CA -0.275 51.818 52.037 0.094 0.000 0.918 273 A CB -0.212 18.805 19.000 0.030 0.000 0.959 273 A HN 0.765 nan 8.150 nan 0.000 0.507 274 D N -1.124 119.183 120.400 -0.155 0.000 2.352 274 D HA 0.148 4.789 4.640 0.001 0.000 0.238 274 D C -0.067 176.120 176.300 -0.188 0.000 1.286 274 D CA 0.041 53.816 54.000 -0.376 0.000 0.923 274 D CB -0.032 40.617 40.800 -0.253 0.000 1.146 274 D HN 0.257 nan 8.370 nan 0.000 0.471 275 F N -1.580 118.335 119.950 -0.058 0.000 2.850 275 F HA 0.358 4.885 4.527 0.001 0.000 0.306 275 F C 1.374 177.079 175.800 -0.160 0.000 1.162 275 F CA -1.007 56.989 58.000 -0.007 0.000 1.327 275 F CB 0.866 39.890 39.000 0.040 0.000 0.953 275 F HN 0.463 nan 8.300 nan 0.000 0.507 276 G N 0.509 109.118 108.800 -0.318 0.000 3.343 276 G HA2 0.187 4.147 3.960 0.001 0.000 0.264 276 G HA3 0.187 4.147 3.960 0.001 0.000 0.264 276 G C -0.923 173.587 174.900 -0.650 0.000 0.884 276 G CA -0.183 44.634 45.100 -0.472 0.000 1.916 276 G HN 0.295 nan 8.290 nan 0.000 0.618 277 W N 0.126 121.416 121.300 -0.017 0.000 2.578 277 W HA 0.680 5.341 4.660 0.001 0.000 0.346 277 W C 0.418 176.923 176.519 -0.023 0.000 1.075 277 W CA -0.826 56.531 57.345 0.021 0.000 1.233 277 W CB 2.275 31.777 29.460 0.070 0.000 1.358 277 W HN 0.240 nan 8.180 nan 0.000 0.574 278 S N 0.721 116.582 115.700 0.269 0.000 2.543 278 S HA 0.718 5.189 4.470 0.001 0.000 0.273 278 S C -0.916 173.740 174.600 0.094 0.000 1.152 278 S CA -0.537 57.735 58.200 0.120 0.000 0.910 278 S CB 0.215 63.439 63.200 0.040 0.000 1.105 278 S HN 0.670 nan 8.310 nan 0.000 0.465 289 L N -0.149 121.074 121.223 0.001 0.000 1.216 289 L HA -0.134 4.207 4.340 0.001 0.000 0.393 289 L C -0.288 176.593 176.870 0.018 0.000 1.003 289 L CA -0.388 54.455 54.840 0.005 0.000 1.226 289 L CB -0.802 41.265 42.059 0.014 0.000 0.676 289 L HN 1.182 nan 8.230 nan 0.000 0.362 290 C N 3.206 122.508 119.300 0.004 0.000 2.303 290 C HA 0.637 5.098 4.460 0.001 0.000 0.326 290 C C 1.370 176.373 174.990 0.022 0.000 1.285 290 C CA 0.452 59.479 59.018 0.015 0.000 1.675 290 C CB 0.478 28.215 27.740 -0.005 0.000 2.289 290 C HN 1.276 nan 8.230 nan 0.000 0.512 291 G N 3.759 112.588 108.800 0.049 0.000 2.176 291 G HA2 -0.235 3.726 3.960 0.001 0.000 0.252 291 G HA3 -0.235 3.726 3.960 0.001 0.000 0.252 291 G C 0.429 175.393 174.900 0.106 0.000 1.024 291 G CA 0.731 45.867 45.100 0.060 0.000 0.755 291 G HN 0.751 nan 8.290 nan 0.000 0.507 292 T N -0.332 114.282 114.554 0.099 0.000 3.034 292 T HA 0.135 4.485 4.350 0.001 0.000 0.248 292 T C 2.303 177.073 174.700 0.115 0.000 1.040 292 T CA 0.913 63.087 62.100 0.124 0.000 1.107 292 T CB 0.003 68.913 68.868 0.070 0.000 0.932 292 T HN 0.360 nan 8.240 nan 0.000 0.474 293 L N 2.442 123.709 121.223 0.072 0.000 2.043 293 L HA -0.145 4.195 4.340 0.001 0.000 0.212 293 L C 1.741 178.587 176.870 -0.040 0.000 1.075 293 L CA 1.884 56.732 54.840 0.013 0.000 0.752 293 L CB -0.728 41.319 42.059 -0.021 0.000 0.891 293 L HN 0.158 nan 8.230 nan 0.000 0.432 294 D N -1.546 118.790 120.400 -0.107 0.000 2.311 294 D HA -0.209 4.431 4.640 0.001 0.000 0.212 294 D C 1.107 177.146 176.300 -0.436 0.000 0.972 294 D CA 1.407 55.239 54.000 -0.281 0.000 0.887 294 D CB 0.037 40.565 40.800 -0.454 0.000 0.915 294 D HN 0.540 nan 8.370 nan 0.000 0.497 295 Y N -0.245 120.099 120.300 0.075 0.000 2.531 295 Y HA 0.268 4.819 4.550 0.001 0.000 0.249 295 Y C 0.825 176.817 175.900 0.153 0.000 1.168 295 Y CA -0.363 57.794 58.100 0.096 0.000 1.226 295 Y CB 0.681 39.154 38.460 0.021 0.000 1.177 295 Y HN -0.230 nan 8.280 nan 0.000 0.527 296 L N 3.580 124.909 121.223 0.178 0.000 2.357 296 L HA 0.365 4.706 4.340 0.001 0.000 0.273 296 L C -2.214 174.609 176.870 -0.079 0.000 1.080 296 L CA -1.919 52.952 54.840 0.050 0.000 0.803 296 L CB 1.339 43.376 42.059 -0.037 0.000 1.174 296 L HN -0.140 nan 8.230 nan 0.000 0.443 297 P HA 0.321 nan 4.420 nan 0.000 0.283 297 P C -2.516 174.179 177.300 -1.009 0.000 1.278 297 P CA -1.878 60.374 63.100 -1.413 0.000 0.834 297 P CB 1.049 32.011 31.700 -1.229 0.000 1.150 298 P HA -0.255 nan 4.420 nan 0.000 0.212 298 P C 1.708 178.658 177.300 -0.584 0.000 1.174 298 P CA 2.005 64.539 63.100 -0.943 0.000 0.934 298 P CB -0.342 30.553 31.700 -1.342 0.000 0.791 299 E N -0.069 119.837 120.200 -0.489 0.000 2.169 299 E HA -0.231 4.119 4.350 0.001 0.000 0.202 299 E C 1.671 178.144 176.600 -0.211 0.000 1.016 299 E CA 1.626 57.864 56.400 -0.271 0.000 0.817 299 E CB -1.469 28.108 29.700 -0.205 0.000 0.736 299 E HN 0.340 nan 8.360 nan 0.000 0.462 300 M N 0.690 120.140 119.600 -0.249 0.000 2.682 300 M HA 0.133 4.614 4.480 0.001 0.000 0.235 300 M C 1.829 178.059 176.300 -0.117 0.000 1.114 300 M CA 0.739 55.941 55.300 -0.162 0.000 1.053 300 M CB -0.174 32.332 32.600 -0.157 0.000 1.599 300 M HN 0.304 nan 8.290 nan 0.000 0.520 301 I N -4.699 115.789 120.570 -0.136 0.000 4.983 301 I HA 0.296 4.466 4.170 0.001 0.000 0.346 301 I C 0.119 176.279 176.117 0.073 0.000 1.261 301 I CA -0.395 60.899 61.300 -0.010 0.000 1.406 301 I CB 0.389 38.358 38.000 -0.052 0.000 1.529 301 I HN -0.071 nan 8.210 nan 0.000 0.524 308 E N 0.139 120.349 120.200 0.016 0.000 2.442 308 E HA -0.212 4.139 4.350 0.001 0.000 0.210 308 E C 0.048 176.715 176.600 0.112 0.000 1.239 308 E CA 0.741 57.178 56.400 0.061 0.000 0.976 308 E CB -0.297 29.409 29.700 0.010 0.000 0.947 308 E HN 0.369 nan 8.360 nan 0.000 0.590 309 K N -0.152 120.298 120.400 0.084 0.000 2.380 309 K HA 0.158 4.479 4.320 0.001 0.000 0.198 309 K C 1.878 178.542 176.600 0.106 0.000 1.070 309 K CA 0.339 56.685 56.287 0.098 0.000 1.040 309 K CB 0.325 32.868 32.500 0.072 0.000 0.903 309 K HN 0.069 nan 8.250 nan 0.000 0.549 310 V N 1.943 121.904 119.914 0.078 0.000 2.295 310 V HA -0.258 3.862 4.120 0.001 0.000 0.246 310 V C 1.327 177.519 176.094 0.165 0.000 1.049 310 V CA 2.121 64.472 62.300 0.085 0.000 1.024 310 V CB -0.554 31.287 31.823 0.030 0.000 0.648 310 V HN 0.245 nan 8.190 nan 0.000 0.447 311 D N 0.582 121.070 120.400 0.147 0.000 2.133 311 D HA -0.238 4.402 4.640 0.001 0.000 0.192 311 D C 2.007 178.396 176.300 0.148 0.000 1.001 311 D CA 1.572 55.662 54.000 0.150 0.000 0.844 311 D CB -0.420 40.468 40.800 0.147 0.000 0.944 311 D HN 0.344 nan 8.370 nan 0.000 0.447 312 L N -0.243 121.076 121.223 0.160 0.000 2.131 312 L HA -0.137 4.203 4.340 0.001 0.000 0.210 312 L C 2.268 179.247 176.870 0.181 0.000 1.092 312 L CA 0.802 55.732 54.840 0.151 0.000 0.759 312 L CB -0.337 41.813 42.059 0.152 0.000 0.903 312 L HN 0.366 nan 8.230 nan 0.000 0.435 313 W N 0.322 121.636 121.300 0.022 0.000 2.418 313 W HA -0.153 4.507 4.660 0.001 0.000 0.292 313 W C 2.350 178.875 176.519 0.011 0.000 1.213 313 W CA 1.397 58.748 57.345 0.010 0.000 1.283 313 W CB -0.075 29.375 29.460 -0.015 0.000 1.119 313 W HN 0.106 nan 8.180 nan 0.000 0.542 314 S N 1.634 117.455 115.700 0.201 0.000 2.359 314 S HA -0.238 4.232 4.470 0.001 0.000 0.224 314 S C 1.759 176.323 174.600 -0.060 0.000 1.035 314 S CA 1.815 60.066 58.200 0.086 0.000 1.018 314 S CB -0.743 62.523 63.200 0.110 0.000 0.876 314 S HN 0.112 nan 8.310 nan 0.000 0.448 315 L N 1.486 122.686 121.223 -0.038 0.000 2.012 315 L HA -0.072 4.269 4.340 0.001 0.000 0.210 315 L C 2.630 179.412 176.870 -0.147 0.000 1.073 315 L CA 1.920 56.718 54.840 -0.071 0.000 0.748 315 L CB -1.510 40.552 42.059 0.005 0.000 0.891 315 L HN 0.408 nan 8.230 nan 0.000 0.431 316 G N -1.466 107.219 108.800 -0.191 0.000 2.442 316 G HA2 -0.184 3.777 3.960 0.001 0.000 0.219 316 G HA3 -0.184 3.777 3.960 0.001 0.000 0.219 316 G C 1.618 176.273 174.900 -0.408 0.000 1.141 316 G CA 1.067 45.986 45.100 -0.301 0.000 0.763 316 G HN 0.287 nan 8.290 nan 0.000 0.554 317 V N 0.657 120.300 119.914 -0.452 0.000 2.407 317 V HA -0.000 4.120 4.120 0.001 0.000 0.245 317 V C 2.863 178.806 176.094 -0.251 0.000 1.041 317 V CA 1.055 63.118 62.300 -0.396 0.000 1.040 317 V CB -0.285 31.369 31.823 -0.281 0.000 0.671 317 V HN 0.320 nan 8.190 nan 0.000 0.455 318 L N -0.676 120.371 121.223 -0.293 0.000 2.083 318 L HA -0.232 4.108 4.340 0.001 0.000 0.209 318 L C 2.670 179.056 176.870 -0.806 0.000 1.083 318 L CA 1.626 56.100 54.840 -0.609 0.000 0.752 318 L CB -0.662 40.990 42.059 -0.678 0.000 0.899 318 L HN 0.482 nan 8.230 nan 0.000 0.433 319 C N -0.781 118.287 119.300 -0.386 0.000 2.446 319 C HA -0.244 4.216 4.460 0.001 0.000 0.277 319 C C 2.832 177.806 174.990 -0.027 0.000 1.275 319 C CA 0.652 59.598 59.018 -0.120 0.000 1.727 319 C CB -0.625 27.097 27.740 -0.030 0.000 2.010 319 C HN 0.587 nan 8.230 nan 0.000 0.486 320 Y N 1.509 121.670 120.300 -0.231 0.000 2.114 320 Y HA -0.171 4.380 4.550 0.001 0.000 0.284 320 Y C 2.470 178.298 175.900 -0.120 0.000 1.143 320 Y CA 2.519 60.492 58.100 -0.211 0.000 1.135 320 Y CB -0.586 37.617 38.460 -0.428 0.000 0.980 320 Y HN 0.506 nan 8.280 nan 0.000 0.499 321 E N -0.123 120.123 120.200 0.078 0.000 2.031 321 E HA -0.251 4.100 4.350 0.001 0.000 0.193 321 E C 2.213 178.870 176.600 0.094 0.000 0.994 321 E CA 1.787 58.233 56.400 0.076 0.000 0.800 321 E CB -0.713 29.049 29.700 0.103 0.000 0.752 321 E HN 0.612 nan 8.360 nan 0.000 0.447 322 F N 0.393 120.311 119.950 -0.054 0.000 2.141 322 F HA -0.288 4.239 4.527 0.001 0.000 0.300 322 F C 2.238 177.993 175.800 -0.076 0.000 1.079 322 F CA 0.589 58.523 58.000 -0.110 0.000 1.264 322 F CB -0.070 39.035 39.000 0.176 0.000 1.011 322 F HN 0.165 nan 8.300 nan 0.000 0.487 323 L N -1.181 120.152 121.223 0.184 0.000 2.168 323 L HA -0.110 4.230 4.340 0.001 0.000 0.203 323 L C 2.113 179.060 176.870 0.127 0.000 1.078 323 L CA 0.334 55.265 54.840 0.151 0.000 0.780 323 L CB -0.371 41.762 42.059 0.123 0.000 0.939 323 L HN -0.071 nan 8.230 nan 0.000 0.451 324 V N -0.916 118.968 119.914 -0.050 0.000 2.341 324 V HA 0.179 4.299 4.120 0.001 0.000 0.240 324 V C 1.674 177.788 176.094 0.034 0.000 1.035 324 V CA 1.559 63.872 62.300 0.021 0.000 1.033 324 V CB -0.089 31.507 31.823 -0.379 0.000 0.678 324 V HN 0.619 nan 8.190 nan 0.000 0.464 325 G N 0.374 109.164 108.800 -0.017 0.000 2.551 325 G HA2 -0.096 3.864 3.960 0.001 0.000 0.186 325 G HA3 -0.096 3.864 3.960 0.001 0.000 0.186 325 G C 0.148 175.072 174.900 0.041 0.000 1.002 325 G CA 0.064 45.161 45.100 -0.004 0.000 0.723 325 G HN 0.647 nan 8.290 nan 0.000 0.481 326 K N -0.058 120.379 120.400 0.061 0.000 2.482 326 K HA 0.735 5.056 4.320 0.001 0.000 0.257 326 K C -3.452 173.212 176.600 0.106 0.000 0.969 326 K CA -2.245 54.088 56.287 0.078 0.000 0.842 326 K CB 2.839 35.376 32.500 0.061 0.000 1.359 326 K HN -0.033 nan 8.250 nan 0.000 0.441 327 P HA 0.072 nan 4.420 nan 0.000 0.272 327 P C -1.970 175.100 177.300 -0.383 0.000 1.240 327 P CA -1.247 61.747 63.100 -0.177 0.000 0.791 327 P CB 0.177 31.652 31.700 -0.375 0.000 0.978 328 P HA -0.070 nan 4.420 nan 0.000 0.221 328 P C 0.192 176.687 177.300 -1.343 0.000 1.150 328 P CA 1.690 63.729 63.100 -1.769 0.000 0.800 328 P CB -0.049 30.102 31.700 -2.582 0.000 0.787 329 F N -0.231 119.516 119.950 -0.338 0.000 2.735 329 F HA 0.290 4.817 4.527 0.001 0.000 0.304 329 F C 0.951 176.654 175.800 -0.161 0.000 1.119 329 F CA -0.898 56.983 58.000 -0.199 0.000 1.280 329 F CB -0.161 38.750 39.000 -0.149 0.000 0.994 329 F HN -0.143 nan 8.300 nan 0.000 0.520 330 E N 2.171 122.308 120.200 -0.105 0.000 2.344 330 E HA 0.517 4.867 4.350 0.001 0.000 0.270 330 E C -0.312 176.272 176.600 -0.027 0.000 1.021 330 E CA -0.086 56.275 56.400 -0.065 0.000 0.887 330 E CB 0.988 30.641 29.700 -0.078 0.000 0.997 330 E HN 0.324 nan 8.360 nan 0.000 0.429 331 A N 4.286 127.102 122.820 -0.006 0.000 2.726 331 A HA 0.331 4.652 4.320 0.001 0.000 0.248 331 A C 0.421 178.015 177.584 0.016 0.000 1.249 331 A CA -0.589 51.452 52.037 0.007 0.000 0.846 331 A CB 0.910 19.918 19.000 0.014 0.000 1.391 331 A HN 0.833 nan 8.150 nan 0.000 0.497 332 N N -0.417 118.297 118.700 0.023 0.000 2.409 332 N HA 0.046 4.786 4.740 0.001 0.000 0.174 332 N C -0.009 175.526 175.510 0.042 0.000 1.037 332 N CA 1.458 54.526 53.050 0.029 0.000 0.898 332 N CB 0.353 38.854 38.487 0.025 0.000 1.010 332 N HN 0.798 nan 8.380 nan 0.000 0.445 333 T N -3.518 111.067 114.554 0.051 0.000 2.896 333 T HA 0.219 4.569 4.350 0.001 0.000 0.297 333 T C 0.593 175.360 174.700 0.112 0.000 1.108 333 T CA -0.823 61.326 62.100 0.082 0.000 1.004 333 T CB 1.822 70.734 68.868 0.074 0.000 1.159 333 T HN 0.009 nan 8.240 nan 0.000 0.499 334 Y N 1.799 122.110 120.300 0.018 0.000 2.081 334 Y HA -0.248 4.302 4.550 0.001 0.000 0.280 334 Y C 2.573 178.503 175.900 0.050 0.000 1.163 334 Y CA 2.251 60.368 58.100 0.027 0.000 1.135 334 Y CB -0.421 38.043 38.460 0.007 0.000 0.970 334 Y HN 0.716 nan 8.280 nan 0.000 0.498 335 Q N 0.231 120.144 119.800 0.189 0.000 2.045 335 Q HA -0.234 4.106 4.340 0.001 0.000 0.206 335 Q C 2.186 178.218 176.000 0.054 0.000 0.991 335 Q CA 2.018 57.879 55.803 0.096 0.000 0.851 335 Q CB -0.552 28.243 28.738 0.095 0.000 0.911 335 Q HN 0.528 nan 8.270 nan 0.000 0.418 336 E N 0.003 120.231 120.200 0.047 0.000 2.033 336 E HA -0.183 4.167 4.350 0.001 0.000 0.199 336 E C 1.863 178.472 176.600 0.015 0.000 1.011 336 E CA 2.149 58.569 56.400 0.034 0.000 0.815 336 E CB -0.605 29.113 29.700 0.031 0.000 0.755 336 E HN 0.383 nan 8.360 nan 0.000 0.451 337 T N 0.028 114.572 114.554 -0.016 0.000 2.592 337 T HA -0.291 4.059 4.350 0.001 0.000 0.267 337 T C 1.577 176.230 174.700 -0.078 0.000 1.060 337 T CA 1.918 63.991 62.100 -0.045 0.000 1.167 337 T CB -1.030 67.776 68.868 -0.103 0.000 0.863 337 T HN 0.362 nan 8.240 nan 0.000 0.431 338 Y N 1.906 122.045 120.300 -0.269 0.000 2.096 338 Y HA -0.273 4.278 4.550 0.001 0.000 0.278 338 Y C 2.501 178.300 175.900 -0.169 0.000 1.192 338 Y CA 1.843 59.784 58.100 -0.265 0.000 1.143 338 Y CB -0.206 38.077 38.460 -0.295 0.000 0.963 338 Y HN 0.085 nan 8.280 nan 0.000 0.505 339 K N -0.365 120.062 120.400 0.046 0.000 2.147 339 K HA -0.174 4.147 4.320 0.001 0.000 0.205 339 K C 2.192 178.744 176.600 -0.080 0.000 1.049 339 K CA 1.381 57.669 56.287 0.000 0.000 0.936 339 K CB -0.074 32.459 32.500 0.055 0.000 0.722 339 K HN 0.386 nan 8.250 nan 0.000 0.446 340 R N 0.162 120.626 120.500 -0.061 0.000 2.075 340 R HA 0.010 4.350 4.340 0.001 0.000 0.226 340 R C 2.274 178.475 176.300 -0.165 0.000 1.114 340 R CA 1.020 57.121 56.100 0.002 0.000 0.972 340 R CB -0.184 30.200 30.300 0.139 0.000 0.869 340 R HN 0.161 nan 8.270 nan 0.000 0.437 341 I N -0.026 120.307 120.570 -0.394 0.000 2.252 341 I HA -0.255 3.916 4.170 0.001 0.000 0.245 341 I C 2.544 178.284 176.117 -0.628 0.000 1.102 341 I CA 1.054 61.856 61.300 -0.829 0.000 1.385 341 I CB -0.368 37.246 38.000 -0.643 0.000 1.064 341 I HN 0.121 nan 8.210 nan 0.000 0.414 342 S N 0.760 116.139 115.700 -0.535 0.000 2.356 342 S HA -0.116 4.354 4.470 0.001 0.000 0.223 342 S C 2.026 176.543 174.600 -0.137 0.000 1.032 342 S CA 1.393 59.348 58.200 -0.408 0.000 1.005 342 S CB -0.123 62.823 63.200 -0.423 0.000 0.867 342 S HN 0.333 nan 8.310 nan 0.000 0.449 343 R N 0.310 120.749 120.500 -0.102 0.000 2.320 343 R HA 0.206 4.547 4.340 0.001 0.000 0.211 343 R C -0.005 176.299 176.300 0.007 0.000 0.931 343 R CA 0.222 56.309 56.100 -0.020 0.000 1.071 343 R CB 0.183 30.467 30.300 -0.026 0.000 1.025 343 R HN 0.239 nan 8.270 nan 0.000 0.495 344 V N 2.358 122.262 119.914 -0.016 0.000 6.016 344 V HA -0.252 3.868 4.120 0.001 0.000 0.265 344 V C -0.599 175.564 176.094 0.115 0.000 0.621 344 V CA 1.285 63.655 62.300 0.118 0.000 0.592 344 V CB -1.634 30.318 31.823 0.214 0.000 0.298 344 V HN 0.436 nan 8.190 nan 0.000 0.615 345 E N 2.540 122.836 120.200 0.159 0.000 2.101 345 E HA 0.664 5.014 4.350 0.001 0.000 0.260 345 E C -0.356 176.327 176.600 0.139 0.000 0.897 345 E CA -0.478 55.945 56.400 0.038 0.000 0.744 345 E CB 1.327 31.036 29.700 0.015 0.000 1.140 345 E HN 0.631 nan 8.360 nan 0.000 0.419 346 F N -0.629 119.264 119.950 -0.095 0.000 2.645 346 F HA 0.727 5.254 4.527 0.001 0.000 0.310 346 F C -0.821 174.754 175.800 -0.375 0.000 1.102 346 F CA -1.022 56.773 58.000 -0.341 0.000 0.952 346 F CB 1.428 40.012 39.000 -0.694 0.000 1.326 346 F HN 0.090 nan 8.300 nan 0.000 0.456 347 T N -0.864 113.643 114.554 -0.078 0.000 2.909 347 T HA 0.667 5.018 4.350 0.001 0.000 0.299 347 T C -1.257 173.395 174.700 -0.080 0.000 1.073 347 T CA -0.642 61.378 62.100 -0.133 0.000 0.999 347 T CB 1.522 70.348 68.868 -0.071 0.000 1.098 347 T HN 0.524 nan 8.240 nan 0.000 0.477 348 F N 1.893 121.921 119.950 0.129 0.000 2.411 348 F HA 0.481 5.009 4.527 0.001 0.000 0.350 348 F C -1.977 173.716 175.800 -0.177 0.000 1.114 348 F CA -1.993 56.007 58.000 0.000 0.000 1.135 348 F CB 0.581 39.557 39.000 -0.040 0.000 1.120 348 F HN 0.331 nan 8.300 nan 0.000 0.495 349 P HA 0.061 nan 4.420 nan 0.000 0.271 349 P C 0.324 177.344 177.300 -0.467 0.000 1.218 349 P CA -0.132 62.736 63.100 -0.388 0.000 0.780 349 P CB 0.712 31.998 31.700 -0.689 0.000 0.901 350 D N 1.425 121.689 120.400 -0.227 0.000 2.370 350 D HA -0.254 4.387 4.640 0.001 0.000 0.190 350 D C 1.478 177.718 176.300 -0.100 0.000 1.019 350 D CA 1.857 55.798 54.000 -0.097 0.000 0.869 350 D CB -0.754 40.062 40.800 0.027 0.000 0.944 350 D HN 0.576 nan 8.370 nan 0.000 0.456 351 F N 0.462 120.418 119.950 0.011 0.000 2.641 351 F HA 0.074 4.601 4.527 0.001 0.000 0.298 351 F C 0.820 176.613 175.800 -0.012 0.000 1.146 351 F CA -0.197 57.804 58.000 0.001 0.000 1.464 351 F CB -0.909 38.093 39.000 0.002 0.000 1.101 351 F HN -0.293 nan 8.300 nan 0.000 0.585 352 V N 3.116 122.836 119.914 -0.324 0.000 2.409 352 V HA -0.010 4.110 4.120 0.001 0.000 0.270 352 V C 1.192 177.194 176.094 -0.153 0.000 1.019 352 V CA 0.165 62.353 62.300 -0.187 0.000 1.066 352 V CB -0.793 30.848 31.823 -0.303 0.000 1.021 352 V HN 0.532 nan 8.190 nan 0.000 0.476 353 T N 2.876 117.409 114.554 -0.035 0.000 2.898 353 T HA -0.114 4.237 4.350 0.001 0.000 0.331 353 T C 1.244 175.818 174.700 -0.211 0.000 1.085 353 T CA 0.587 62.662 62.100 -0.041 0.000 1.129 353 T CB 0.558 69.493 68.868 0.110 0.000 1.054 353 T HN 0.847 nan 8.240 nan 0.000 0.540 354 E N 2.197 122.307 120.200 -0.150 0.000 2.152 354 E HA -0.052 4.298 4.350 0.001 0.000 0.192 354 E C 2.163 178.631 176.600 -0.220 0.000 0.983 354 E CA 1.286 57.564 56.400 -0.202 0.000 0.818 354 E CB -0.825 28.814 29.700 -0.101 0.000 0.758 354 E HN 0.942 nan 8.360 nan 0.000 0.467 355 G N 0.884 109.607 108.800 -0.129 0.000 2.422 355 G HA2 -0.216 3.745 3.960 0.001 0.000 0.218 355 G HA3 -0.216 3.745 3.960 0.001 0.000 0.218 355 G C 1.686 176.242 174.900 -0.574 0.000 1.146 355 G CA 1.028 46.089 45.100 -0.066 0.000 0.769 355 G HN 0.384 nan 8.290 nan 0.000 0.547 356 A N 0.861 122.991 122.820 -1.150 0.000 1.969 356 A HA 0.021 4.341 4.320 0.001 0.000 0.218 356 A C 2.419 179.469 177.584 -0.891 0.000 1.169 356 A CA 1.336 52.377 52.037 -1.659 0.000 0.635 356 A CB -0.295 17.976 19.000 -1.215 0.000 0.810 356 A HN 0.368 nan 8.150 nan 0.000 0.445 357 R N -0.462 119.597 120.500 -0.735 0.000 2.189 357 R HA -0.074 4.267 4.340 0.001 0.000 0.218 357 R C 1.670 177.766 176.300 -0.339 0.000 1.074 357 R CA 1.101 56.706 56.100 -0.825 0.000 0.991 357 R CB -0.291 29.386 30.300 -1.038 0.000 0.883 357 R HN 0.641 nan 8.270 nan 0.000 0.457 358 D N 0.915 121.186 120.400 -0.215 0.000 2.149 358 D HA -0.124 4.517 4.640 0.001 0.000 0.201 358 D C 1.836 178.182 176.300 0.077 0.000 0.972 358 D CA 0.741 54.748 54.000 0.012 0.000 0.835 358 D CB 0.307 41.188 40.800 0.135 0.000 0.966 358 D HN 0.088 nan 8.370 nan 0.000 0.476 359 L N 0.898 122.060 121.223 -0.101 0.000 2.072 359 L HA 0.009 4.349 4.340 0.001 0.000 0.205 359 L C 2.322 179.143 176.870 -0.080 0.000 1.079 359 L CA 1.097 55.842 54.840 -0.159 0.000 0.752 359 L CB -0.410 41.320 42.059 -0.548 0.000 0.906 359 L HN -0.001 nan 8.230 nan 0.000 0.436 360 I N -1.002 119.502 120.570 -0.111 0.000 2.361 360 I HA -0.249 3.921 4.170 0.001 0.000 0.251 360 I C 2.196 178.341 176.117 0.047 0.000 1.133 360 I CA 1.129 62.394 61.300 -0.057 0.000 1.413 360 I CB -0.301 37.706 38.000 0.011 0.000 1.073 360 I HN 0.223 nan 8.210 nan 0.000 0.424 361 S N 0.347 116.168 115.700 0.203 0.000 2.395 361 S HA -0.040 4.430 4.470 0.001 0.000 0.225 361 S C 1.991 176.709 174.600 0.197 0.000 1.027 361 S CA 0.851 59.234 58.200 0.305 0.000 0.965 361 S CB -0.113 63.281 63.200 0.323 0.000 0.812 361 S HN 0.399 nan 8.310 nan 0.000 0.482 362 R N 0.495 121.083 120.500 0.145 0.000 2.193 362 R HA 0.183 4.524 4.340 0.001 0.000 0.213 362 R C 1.827 178.206 176.300 0.130 0.000 1.055 362 R CA 0.583 56.766 56.100 0.138 0.000 0.995 362 R CB -0.209 30.178 30.300 0.145 0.000 0.893 362 R HN 0.345 nan 8.270 nan 0.000 0.459 363 L N 0.176 121.455 121.223 0.094 0.000 2.168 363 L HA 0.021 4.362 4.340 0.001 0.000 0.203 363 L C 1.247 178.176 176.870 0.099 0.000 1.078 363 L CA 0.511 55.396 54.840 0.075 0.000 0.780 363 L CB 0.034 42.088 42.059 -0.007 0.000 0.939 363 L HN 0.114 nan 8.230 nan 0.000 0.451 364 L N 1.191 122.424 121.223 0.016 0.000 2.912 364 L HA 0.017 4.357 4.340 0.001 0.000 0.246 364 L C -0.061 177.050 176.870 0.402 0.000 1.371 364 L CA -0.035 54.795 54.840 -0.016 0.000 1.196 364 L CB -0.568 41.346 42.059 -0.242 0.000 1.596 364 L HN 0.008 nan 8.230 nan 0.000 0.429 365 K N -0.526 120.128 120.400 0.423 0.000 2.234 365 K HA 0.078 4.398 4.320 0.001 0.000 0.282 365 K C 1.130 177.948 176.600 0.363 0.000 1.039 365 K CA -0.273 56.225 56.287 0.351 0.000 0.928 365 K CB 0.625 33.263 32.500 0.230 0.000 1.039 365 K HN 0.045 nan 8.250 nan 0.000 0.470 366 H N 2.762 121.924 119.070 0.154 0.000 2.457 366 H HA -0.078 4.479 4.556 0.001 0.000 0.294 366 H C -0.433 174.857 175.328 -0.062 0.000 1.064 366 H CA 1.200 57.229 56.048 -0.033 0.000 1.330 366 H CB 0.494 30.224 29.762 -0.052 0.000 1.395 366 H HN 0.568 nan 8.280 nan 0.000 0.541 367 N N 1.023 119.852 118.700 0.214 0.000 2.527 367 N HA 0.060 4.801 4.740 0.001 0.000 0.236 367 N C -2.031 173.538 175.510 0.097 0.000 0.999 367 N CA -1.773 51.358 53.050 0.134 0.000 0.935 367 N CB 1.339 39.878 38.487 0.087 0.000 1.132 367 N HN 0.011 nan 8.380 nan 0.000 0.511 368 P HA -0.181 nan 4.420 nan 0.000 0.218 368 P C 1.012 178.357 177.300 0.075 0.000 1.150 368 P CA 1.259 64.396 63.100 0.061 0.000 0.841 368 P CB 0.301 32.015 31.700 0.022 0.000 0.784 369 S N -0.601 115.136 115.700 0.063 0.000 2.383 369 S HA -0.202 4.269 4.470 0.001 0.000 0.229 369 S C 1.663 176.305 174.600 0.069 0.000 1.030 369 S CA 1.200 59.436 58.200 0.059 0.000 1.002 369 S CB -0.724 62.504 63.200 0.046 0.000 0.829 369 S HN 0.433 nan 8.310 nan 0.000 0.467 370 Q N 0.235 120.083 119.800 0.080 0.000 2.360 370 Q HA 0.159 4.499 4.340 0.001 0.000 0.202 370 Q C 0.043 176.106 176.000 0.104 0.000 0.915 370 Q CA 0.028 55.883 55.803 0.086 0.000 0.943 370 Q CB 0.156 28.945 28.738 0.085 0.000 1.064 370 Q HN 0.421 nan 8.270 nan 0.000 0.511 371 R N 3.305 123.876 120.500 0.118 0.000 2.370 371 R HA 0.122 4.462 4.340 0.001 0.000 0.309 371 R C -2.099 174.269 176.300 0.114 0.000 1.059 371 R CA -1.314 54.867 56.100 0.134 0.000 0.981 371 R CB 0.001 30.395 30.300 0.156 0.000 0.972 371 R HN 0.062 nan 8.270 nan 0.000 0.437 372 P HA -0.146 nan 4.420 nan 0.000 0.271 372 P C -0.254 177.100 177.300 0.091 0.000 1.233 372 P CA 0.428 63.587 63.100 0.099 0.000 0.795 372 P CB 0.667 32.434 31.700 0.111 0.000 0.936 373 M N 0.600 120.243 119.600 0.072 0.000 2.227 373 M HA 0.140 4.620 4.480 0.001 0.000 0.316 373 M C 1.855 178.185 176.300 0.049 0.000 1.144 373 M CA -0.426 54.902 55.300 0.048 0.000 1.121 373 M CB 0.303 32.913 32.600 0.018 0.000 1.440 373 M HN 0.229 nan 8.290 nan 0.000 0.473 374 L N 0.373 121.608 121.223 0.020 0.000 2.201 374 L HA -0.132 4.208 4.340 0.001 0.000 0.212 374 L C 2.426 179.322 176.870 0.043 0.000 1.105 374 L CA 1.110 55.975 54.840 0.041 0.000 0.775 374 L CB -0.597 41.478 42.059 0.027 0.000 0.913 374 L HN 0.687 nan 8.230 nan 0.000 0.440 375 R N 0.267 120.777 120.500 0.018 0.000 2.081 375 R HA -0.164 4.176 4.340 0.001 0.000 0.235 375 R C 2.124 178.458 176.300 0.057 0.000 1.131 375 R CA 1.459 57.576 56.100 0.030 0.000 0.960 375 R CB -0.261 30.046 30.300 0.012 0.000 0.856 375 R HN 0.518 nan 8.270 nan 0.000 0.436 376 E N 0.240 120.479 120.200 0.066 0.000 2.028 376 E HA -0.141 4.210 4.350 0.001 0.000 0.191 376 E C 2.161 178.844 176.600 0.139 0.000 0.988 376 E CA 1.406 57.859 56.400 0.090 0.000 0.799 376 E CB -0.163 29.591 29.700 0.090 0.000 0.755 376 E HN 0.054 nan 8.360 nan 0.000 0.447 377 V N 2.044 122.043 119.914 0.143 0.000 2.231 377 V HA -0.305 3.815 4.120 0.001 0.000 0.250 377 V C 2.484 178.682 176.094 0.175 0.000 1.058 377 V CA 1.810 64.213 62.300 0.172 0.000 1.022 377 V CB -0.661 31.239 31.823 0.129 0.000 0.640 377 V HN 0.261 nan 8.190 nan 0.000 0.445 378 L N -0.461 120.839 121.223 0.127 0.000 2.189 378 L HA -0.212 4.128 4.340 0.001 0.000 0.214 378 L C 2.168 179.105 176.870 0.112 0.000 1.097 378 L CA 1.603 56.509 54.840 0.111 0.000 0.764 378 L CB -0.395 41.716 42.059 0.085 0.000 0.900 378 L HN 0.468 nan 8.230 nan 0.000 0.436 379 E N -2.392 117.880 120.200 0.120 0.000 2.501 379 E HA 0.022 4.373 4.350 0.001 0.000 0.200 379 E C 0.176 176.857 176.600 0.135 0.000 1.016 379 E CA -0.250 56.212 56.400 0.102 0.000 0.921 379 E CB 0.240 29.980 29.700 0.066 0.000 1.034 379 E HN 0.282 nan 8.360 nan 0.000 0.468 380 H N 1.625 120.751 119.070 0.093 0.000 2.886 380 H HA 0.022 4.578 4.556 0.001 0.000 0.329 380 H C -1.785 173.621 175.328 0.131 0.000 1.044 380 H CA -1.660 54.460 56.048 0.120 0.000 1.456 380 H CB 1.239 31.099 29.762 0.163 0.000 1.464 380 H HN -0.126 nan 8.280 nan 0.000 0.573 381 P HA -0.229 nan 4.420 nan 0.000 0.219 381 P C 1.378 178.884 177.300 0.344 0.000 1.158 381 P CA 2.001 65.214 63.100 0.189 0.000 0.895 381 P CB -0.237 31.498 31.700 0.059 0.000 0.792 382 W N -0.637 120.901 121.300 0.396 0.000 2.467 382 W HA -0.072 4.589 4.660 0.001 0.000 0.275 382 W C 1.745 178.316 176.519 0.086 0.000 1.239 382 W CA 0.817 58.264 57.345 0.170 0.000 1.266 382 W CB -0.355 29.152 29.460 0.079 0.000 1.112 382 W HN -0.219 nan 8.180 nan 0.000 0.576 383 I N 0.906 121.602 120.570 0.209 0.000 2.141 383 I HA -0.256 3.914 4.170 0.001 0.000 0.236 383 I C 2.687 178.737 176.117 -0.111 0.000 1.071 383 I CA 2.268 63.543 61.300 -0.041 0.000 1.345 383 I CB -1.731 36.352 38.000 0.138 0.000 1.066 383 I HN 0.101 nan 8.210 nan 0.000 0.406 384 T N 0.096 114.656 114.554 0.010 0.000 2.778 384 T HA -0.155 4.196 4.350 0.001 0.000 0.269 384 T C 1.995 176.655 174.700 -0.067 0.000 1.050 384 T CA 1.369 63.460 62.100 -0.014 0.000 1.137 384 T CB -0.674 68.211 68.868 0.029 0.000 0.860 384 T HN 0.298 nan 8.240 nan 0.000 0.468 385 A N 2.837 125.608 122.820 -0.082 0.000 1.902 385 A HA -0.055 4.266 4.320 0.001 0.000 0.217 385 A C 2.079 179.543 177.584 -0.200 0.000 1.181 385 A CA 1.731 53.702 52.037 -0.110 0.000 0.623 385 A CB -0.618 18.345 19.000 -0.062 0.000 0.818 385 A HN 0.677 nan 8.150 nan 0.000 0.443 386 N N -1.416 117.062 118.700 -0.369 0.000 2.197 386 N HA 0.147 4.888 4.740 0.001 0.000 0.201 386 N C 0.910 176.232 175.510 -0.314 0.000 1.148 386 N CA 0.563 53.389 53.050 -0.374 0.000 0.883 386 N CB 0.429 38.582 38.487 -0.557 0.000 1.012 386 N HN 0.349 nan 8.380 nan 0.000 0.507 387 S N 0.013 115.544 115.700 -0.282 0.000 2.393 387 S HA 0.670 5.141 4.470 0.001 0.000 0.255 387 S C -0.017 174.507 174.600 -0.126 0.000 1.210 387 S CA 0.001 58.087 58.200 -0.191 0.000 1.013 387 S CB 0.192 63.310 63.200 -0.136 0.000 1.055 387 S HN 0.331 nan 8.310 nan 0.000 0.483 388 S N -2.100 113.551 115.700 -0.082 0.000 2.688 388 S HA 0.701 5.172 4.470 0.001 0.000 0.269 388 S C -0.809 173.773 174.600 -0.030 0.000 1.060 388 S CA -0.252 57.914 58.200 -0.058 0.000 0.844 388 S CB 0.544 63.701 63.200 -0.071 0.000 1.095 388 S HN 1.335 nan 8.310 nan 0.000 0.466 389 K N 0.000 120.388 120.400 -0.021 0.000 2.780 389 K HA 0.000 4.321 4.320 0.001 0.000 0.191 389 K CA 0.000 nan 56.287 nan 0.000 0.838 389 K CB 0.000 nan 32.500 nan 0.000 1.064 389 K HN 0.000 nan 8.250 nan 0.000 0.543