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 3cjw_1_A DATA FIRST_RESID 171 DATA SEQUENCE GSNSHSYLSG YISLLLRAEP YPTXXXXXXX XXXXXXMGIE NICELAARML DATA SEQUENCE FSAVEWARNI PFFPDLQITD QVALLRLTWS ELFVLNAAQC SMPLHVAPXX DATA SEQUENCE XXXXXXXXXX XXXXXVAFMD HIRIFQEQVE KLKALHVDSA EYSCLKAIVL DATA SEQUENCE FTSDACGLSD VAHVESLQEK SQCALEEYVR SQYPNQPTRF GKLLLRLPSL DATA SEQUENCE RTVSSSVIEQ LFFVRLVGKT PIETLIRDML LSGSSFN 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 171 G HA2 0.000 nan 3.960 nan 0.000 0.244 171 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 171 G C 0.000 174.926 174.900 0.043 0.000 0.946 171 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 172 S N -0.146 115.546 115.700 -0.014 0.000 2.577 172 S HA 0.226 4.692 4.470 -0.007 0.000 0.219 172 S C 0.582 175.268 174.600 0.143 0.000 0.962 172 S CA -0.196 58.027 58.200 0.039 0.000 0.921 172 S CB -0.344 62.842 63.200 -0.024 0.000 0.789 172 S HN 0.394 nan 8.310 nan 0.000 0.497 173 N N 1.087 119.977 118.700 0.317 0.000 2.776 173 N HA 0.174 4.910 4.740 -0.007 0.000 0.245 173 N C 0.486 176.098 175.510 0.169 0.000 1.121 173 N CA -0.068 53.072 53.050 0.151 0.000 0.852 173 N CB 0.774 39.301 38.487 0.066 0.000 1.142 173 N HN 0.020 nan 8.380 nan 0.000 0.514 174 S N 1.309 117.056 115.700 0.078 0.000 2.451 174 S HA -0.302 4.164 4.470 -0.007 0.000 0.272 174 S C 1.308 175.991 174.600 0.138 0.000 1.136 174 S CA 1.719 59.956 58.200 0.061 0.000 1.209 174 S CB -0.655 62.486 63.200 -0.097 0.000 1.130 174 S HN 0.711 nan 8.310 nan 0.000 0.440 175 H N 0.617 119.732 119.070 0.074 0.000 2.326 175 H HA -0.036 4.516 4.556 -0.007 0.000 0.301 175 H C 2.803 178.152 175.328 0.034 0.000 1.081 175 H CA 1.280 57.358 56.048 0.049 0.000 1.334 175 H CB -0.162 29.614 29.762 0.024 0.000 1.385 175 H HN 0.585 nan 8.280 nan 0.000 0.504 176 S N 0.404 116.160 115.700 0.094 0.000 2.383 176 S HA -0.184 4.282 4.470 -0.007 0.000 0.227 176 S C 1.788 176.300 174.600 -0.147 0.000 1.026 176 S CA 0.888 59.050 58.200 -0.062 0.000 0.981 176 S CB -0.540 62.554 63.200 -0.176 0.000 0.818 176 S HN 0.383 nan 8.310 nan 0.000 0.472 177 Y N 1.703 122.061 120.300 0.098 0.000 2.373 177 Y HA 0.258 4.804 4.550 -0.007 0.000 0.293 177 Y C 2.194 178.187 175.900 0.155 0.000 1.129 177 Y CA 0.557 58.721 58.100 0.107 0.000 1.226 177 Y CB -0.383 38.125 38.460 0.079 0.000 1.000 177 Y HN 0.225 nan 8.280 nan 0.000 0.549 178 L N -1.514 119.869 121.223 0.266 0.000 2.093 178 L HA -0.206 4.130 4.340 -0.007 0.000 0.208 178 L C 2.668 179.698 176.870 0.267 0.000 1.085 178 L CA 1.393 56.401 54.840 0.280 0.000 0.755 178 L CB -0.630 41.571 42.059 0.237 0.000 0.904 178 L HN 0.150 nan 8.230 nan 0.000 0.435 179 S N 0.186 115.995 115.700 0.182 0.000 2.359 179 S HA -0.163 4.303 4.470 -0.007 0.000 0.224 179 S C 2.063 176.739 174.600 0.126 0.000 1.035 179 S CA 1.559 59.842 58.200 0.139 0.000 1.018 179 S CB -0.495 62.755 63.200 0.084 0.000 0.876 179 S HN 0.520 nan 8.310 nan 0.000 0.448 180 G N -0.221 108.647 108.800 0.114 0.000 2.440 180 G HA2 -0.240 3.716 3.960 -0.007 0.000 0.218 180 G HA3 -0.240 3.716 3.960 -0.007 0.000 0.218 180 G C 1.303 176.326 174.900 0.204 0.000 1.154 180 G CA 1.084 46.259 45.100 0.124 0.000 0.767 180 G HN 0.610 nan 8.290 nan 0.000 0.552 181 Y N 1.560 121.949 120.300 0.148 0.000 2.081 181 Y HA -0.178 4.368 4.550 -0.007 0.000 0.280 181 Y C 2.616 178.596 175.900 0.134 0.000 1.163 181 Y CA 1.458 59.655 58.100 0.160 0.000 1.135 181 Y CB -0.448 38.141 38.460 0.215 0.000 0.970 181 Y HN 0.217 nan 8.280 nan 0.000 0.498 182 I N -0.896 119.675 120.570 0.002 0.000 2.226 182 I HA -0.354 3.812 4.170 -0.007 0.000 0.245 182 I C 2.452 178.535 176.117 -0.058 0.000 1.100 182 I CA 1.652 62.886 61.300 -0.110 0.000 1.374 182 I CB -0.683 37.286 38.000 -0.051 0.000 1.057 182 I HN 0.128 nan 8.210 nan 0.000 0.413 183 S N 0.965 116.672 115.700 0.011 0.000 2.383 183 S HA -0.124 4.342 4.470 -0.007 0.000 0.229 183 S C 1.978 176.586 174.600 0.014 0.000 1.030 183 S CA 1.260 59.471 58.200 0.019 0.000 1.002 183 S CB -0.315 62.907 63.200 0.036 0.000 0.829 183 S HN 0.357 nan 8.310 nan 0.000 0.467 184 L N 0.786 122.018 121.223 0.015 0.000 2.109 184 L HA -0.016 4.320 4.340 -0.007 0.000 0.207 184 L C 2.160 179.014 176.870 -0.028 0.000 1.086 184 L CA 0.794 55.636 54.840 0.003 0.000 0.760 184 L CB -0.563 41.517 42.059 0.035 0.000 0.910 184 L HN 0.286 nan 8.230 nan 0.000 0.437 185 L N -0.415 120.767 121.223 -0.070 0.000 2.083 185 L HA -0.227 4.109 4.340 -0.007 0.000 0.209 185 L C 2.516 179.508 176.870 0.204 0.000 1.083 185 L CA 1.205 56.059 54.840 0.023 0.000 0.752 185 L CB -0.389 41.653 42.059 -0.029 0.000 0.899 185 L HN 0.286 nan 8.230 nan 0.000 0.433 186 L N -0.503 120.773 121.223 0.090 0.000 2.027 186 L HA -0.203 4.133 4.340 -0.007 0.000 0.206 186 L C 2.782 179.704 176.870 0.087 0.000 1.074 186 L CA 1.198 56.090 54.840 0.086 0.000 0.745 186 L CB -0.457 41.620 42.059 0.030 0.000 0.898 186 L HN 0.222 nan 8.230 nan 0.000 0.433 187 R N 0.498 121.029 120.500 0.052 0.000 2.159 187 R HA -0.156 4.180 4.340 -0.007 0.000 0.237 187 R C 2.076 178.395 176.300 0.032 0.000 1.131 187 R CA 1.241 57.360 56.100 0.032 0.000 0.982 187 R CB -0.171 30.136 30.300 0.012 0.000 0.868 187 R HN 0.346 nan 8.270 nan 0.000 0.453 188 A N 0.620 123.468 122.820 0.047 0.000 2.119 188 A HA -0.012 4.304 4.320 -0.007 0.000 0.217 188 A C 0.196 177.878 177.584 0.162 0.000 1.153 188 A CA 0.427 52.471 52.037 0.010 0.000 0.692 188 A CB -0.086 18.776 19.000 -0.231 0.000 0.799 188 A HN 0.272 nan 8.150 nan 0.000 0.458 189 E N 0.623 120.962 120.200 0.232 0.000 2.324 189 E HA 0.100 4.446 4.350 -0.007 0.000 0.271 189 E C -1.518 175.057 176.600 -0.041 0.000 1.028 189 E CA -1.651 54.842 56.400 0.155 0.000 0.890 189 E CB 0.704 30.438 29.700 0.057 0.000 1.004 189 E HN 0.275 nan 8.360 nan 0.000 0.431 190 P HA -0.150 nan 4.420 nan 0.000 0.217 190 P C 0.381 177.290 177.300 -0.651 0.000 1.150 190 P CA 1.517 64.316 63.100 -0.503 0.000 0.832 190 P CB 0.194 31.447 31.700 -0.745 0.000 0.787 191 Y N -0.430 119.885 120.300 0.026 0.000 3.164 191 Y HA 0.240 4.784 4.550 -0.009 0.000 0.439 191 Y C -0.226 175.679 175.900 0.007 0.000 1.182 191 Y CA -0.752 57.354 58.100 0.010 0.000 1.570 191 Y CB -1.999 36.458 38.460 -0.005 0.000 1.411 191 Y HN -0.207 nan 8.280 nan 0.000 0.841 192 P HA 0.022 nan 4.420 nan 0.000 0.212 192 P C -0.141 177.192 177.300 0.054 0.000 1.179 192 P CA 1.643 64.795 63.100 0.088 0.000 0.898 192 P CB -0.287 31.453 31.700 0.066 0.000 0.775 208 G N 2.403 111.198 108.800 -0.008 0.000 2.179 208 G HA2 -0.209 3.747 3.960 -0.007 0.000 0.260 208 G HA3 -0.209 3.747 3.960 -0.007 0.000 0.260 208 G C 0.209 175.105 174.900 -0.008 0.000 0.977 208 G CA 0.193 45.289 45.100 -0.006 0.000 0.641 208 G HN 1.864 nan 8.290 nan 0.000 0.533 209 I N -0.418 120.145 120.570 -0.012 0.000 4.520 209 I HA -0.185 3.981 4.170 -0.007 0.000 0.126 209 I C 0.146 176.255 176.117 -0.012 0.000 1.109 209 I CA 0.908 62.200 61.300 -0.014 0.000 2.683 209 I CB -0.260 37.734 38.000 -0.009 0.000 1.702 209 I HN 0.507 nan 8.210 nan 0.000 0.330 210 E N 5.873 126.062 120.200 -0.018 0.000 2.384 210 E HA 0.134 4.480 4.350 -0.007 0.000 0.266 210 E C 0.326 176.925 176.600 -0.001 0.000 1.012 210 E CA 0.224 56.616 56.400 -0.012 0.000 0.901 210 E CB 0.399 30.085 29.700 -0.024 0.000 0.967 210 E HN 0.774 nan 8.360 nan 0.000 0.435 211 N N 2.441 121.146 118.700 0.008 0.000 2.405 211 N HA 0.018 4.754 4.740 -0.007 0.000 0.269 211 N C 0.594 176.121 175.510 0.028 0.000 1.249 211 N CA -0.329 52.731 53.050 0.018 0.000 0.974 211 N CB 0.530 39.029 38.487 0.020 0.000 1.204 211 N HN 0.564 nan 8.380 nan 0.000 0.565 212 I N -0.840 119.759 120.570 0.048 0.000 2.546 212 I HA -0.159 4.007 4.170 -0.007 0.000 0.255 212 I C 0.936 177.103 176.117 0.083 0.000 1.163 212 I CA 0.859 62.209 61.300 0.082 0.000 1.457 212 I CB -0.075 38.009 38.000 0.141 0.000 1.092 212 I HN 0.607 nan 8.210 nan 0.000 0.434 213 C N 0.584 119.919 119.300 0.058 0.000 2.492 213 C HA -0.027 4.429 4.460 -0.007 0.000 0.279 213 C C 2.472 177.462 174.990 0.001 0.000 1.335 213 C CA 0.290 59.318 59.018 0.016 0.000 1.734 213 C CB -0.907 26.837 27.740 0.006 0.000 2.027 213 C HN 0.495 nan 8.230 nan 0.000 0.496 214 E N 0.498 120.714 120.200 0.026 0.000 2.153 214 E HA -0.193 4.153 4.350 -0.007 0.000 0.194 214 E C 1.969 178.593 176.600 0.040 0.000 0.988 214 E CA 0.803 57.229 56.400 0.043 0.000 0.811 214 E CB -0.143 29.574 29.700 0.029 0.000 0.746 214 E HN 0.421 nan 8.360 nan 0.000 0.466 215 L N 0.803 122.032 121.223 0.010 0.000 2.044 215 L HA -0.057 4.279 4.340 -0.007 0.000 0.205 215 L C 2.211 179.071 176.870 -0.017 0.000 1.075 215 L CA 1.931 56.761 54.840 -0.016 0.000 0.747 215 L CB -0.953 41.086 42.059 -0.035 0.000 0.903 215 L HN -0.013 nan 8.230 nan 0.000 0.435 216 A N -0.628 122.156 122.820 -0.059 0.000 1.933 216 A HA -0.121 4.195 4.320 -0.007 0.000 0.218 216 A C 2.431 180.150 177.584 0.226 0.000 1.175 216 A CA 1.855 53.862 52.037 -0.051 0.000 0.628 216 A CB -1.034 17.706 19.000 -0.433 0.000 0.814 216 A HN 0.528 nan 8.150 nan 0.000 0.444 217 A N -0.298 122.643 122.820 0.202 0.000 1.902 217 A HA -0.154 4.162 4.320 -0.007 0.000 0.217 217 A C 2.231 180.088 177.584 0.454 0.000 1.181 217 A CA 1.739 54.041 52.037 0.442 0.000 0.623 217 A CB -0.481 18.766 19.000 0.412 0.000 0.818 217 A HN 0.568 nan 8.150 nan 0.000 0.443 218 R N -1.028 119.651 120.500 0.299 0.000 2.096 218 R HA -0.123 4.213 4.340 -0.007 0.000 0.235 218 R C 1.975 178.429 176.300 0.257 0.000 1.127 218 R CA 1.779 58.051 56.100 0.285 0.000 0.968 218 R CB -0.269 30.112 30.300 0.136 0.000 0.861 218 R HN 0.407 nan 8.270 nan 0.000 0.440 219 M N 0.331 120.019 119.600 0.147 0.000 2.159 219 M HA -0.147 4.329 4.480 -0.007 0.000 0.263 219 M C 2.175 178.571 176.300 0.161 0.000 1.063 219 M CA 1.105 56.426 55.300 0.035 0.000 1.110 219 M CB -0.899 31.529 32.600 -0.287 0.000 1.374 219 M HN 0.258 nan 8.290 nan 0.000 0.411 220 L N -0.106 121.304 121.223 0.312 0.000 2.023 220 L HA -0.044 4.292 4.340 -0.007 0.000 0.205 220 L C 2.118 178.983 176.870 -0.008 0.000 1.073 220 L CA 1.746 56.696 54.840 0.184 0.000 0.745 220 L CB -0.932 41.149 42.059 0.035 0.000 0.900 220 L HN 0.023 nan 8.230 nan 0.000 0.435 221 F N 0.257 120.299 119.950 0.154 0.000 2.171 221 F HA -0.203 4.322 4.527 -0.004 0.000 0.300 221 F C 2.825 178.690 175.800 0.107 0.000 1.090 221 F CA 1.498 59.564 58.000 0.110 0.000 1.293 221 F CB -1.110 37.955 39.000 0.108 0.000 1.013 221 F HN 0.322 nan 8.300 nan 0.000 0.486 222 S N -0.010 115.860 115.700 0.282 0.000 2.383 222 S HA -0.158 4.308 4.470 -0.007 0.000 0.227 222 S C 2.318 177.004 174.600 0.144 0.000 1.026 222 S CA 0.715 59.019 58.200 0.172 0.000 0.981 222 S CB -1.088 62.193 63.200 0.134 0.000 0.818 222 S HN 0.273 nan 8.310 nan 0.000 0.472 223 A N 1.790 124.682 122.820 0.119 0.000 1.892 223 A HA -0.039 4.277 4.320 -0.007 0.000 0.218 223 A C 2.437 180.143 177.584 0.203 0.000 1.188 223 A CA 2.054 54.172 52.037 0.135 0.000 0.631 223 A CB -1.240 17.820 19.000 0.100 0.000 0.822 223 A HN 0.476 nan 8.150 nan 0.000 0.447 224 V N -0.297 119.700 119.914 0.139 0.000 2.379 224 V HA -0.188 3.928 4.120 -0.007 0.000 0.245 224 V C 2.552 178.724 176.094 0.130 0.000 1.044 224 V CA 2.268 64.637 62.300 0.115 0.000 1.036 224 V CB -0.719 31.158 31.823 0.090 0.000 0.664 224 V HN 0.703 nan 8.190 nan 0.000 0.453 225 E N -0.320 119.976 120.200 0.159 0.000 2.110 225 E HA -0.271 4.075 4.350 -0.007 0.000 0.193 225 E C 1.866 178.520 176.600 0.091 0.000 0.988 225 E CA 1.755 58.223 56.400 0.114 0.000 0.804 225 E CB -0.444 29.314 29.700 0.097 0.000 0.745 225 E HN 0.654 nan 8.360 nan 0.000 0.458 226 W N 0.924 122.185 121.300 -0.064 0.000 2.335 226 W HA -0.159 4.496 4.660 -0.008 0.000 0.311 226 W C 2.151 178.607 176.519 -0.105 0.000 1.213 226 W CA 2.664 59.954 57.345 -0.091 0.000 1.274 226 W CB -0.742 28.654 29.460 -0.107 0.000 1.148 226 W HN 0.131 nan 8.180 nan 0.000 0.498 227 A N 0.834 123.537 122.820 -0.194 0.000 1.933 227 A HA -0.177 4.139 4.320 -0.007 0.000 0.218 227 A C 2.029 179.447 177.584 -0.276 0.000 1.175 227 A CA 1.697 53.372 52.037 -0.603 0.000 0.628 227 A CB -0.789 17.821 19.000 -0.650 0.000 0.814 227 A HN 0.411 nan 8.150 nan 0.000 0.444 228 R N -0.829 119.640 120.500 -0.051 0.000 2.237 228 R HA -0.064 4.272 4.340 -0.007 0.000 0.219 228 R C 0.665 176.945 176.300 -0.034 0.000 1.080 228 R CA 1.424 57.553 56.100 0.048 0.000 0.995 228 R CB -0.247 30.088 30.300 0.057 0.000 0.875 228 R HN 0.620 nan 8.270 nan 0.000 0.462 229 N N -0.110 118.502 118.700 -0.147 0.000 2.181 229 N HA 0.113 4.849 4.740 -0.007 0.000 0.207 229 N C 0.238 175.614 175.510 -0.224 0.000 1.182 229 N CA -0.241 52.713 53.050 -0.159 0.000 0.893 229 N CB 0.585 38.993 38.487 -0.132 0.000 1.032 229 N HN 0.145 nan 8.380 nan 0.000 0.513 230 I N -1.299 119.050 120.570 -0.368 0.000 2.882 230 I HA 0.435 4.601 4.170 -0.007 0.000 0.286 230 I C -2.282 173.780 176.117 -0.092 0.000 1.139 230 I CA -2.087 59.028 61.300 -0.309 0.000 1.379 230 I CB 0.222 37.879 38.000 -0.572 0.000 1.410 230 I HN -0.251 nan 8.210 nan 0.000 0.594 231 P HA 0.122 nan 4.420 nan 0.000 0.268 231 P C -0.380 176.956 177.300 0.060 0.000 1.208 231 P CA 0.258 63.256 63.100 -0.170 0.000 0.777 231 P CB 0.128 31.659 31.700 -0.281 0.000 0.875 232 F N -1.940 118.111 119.950 0.169 0.000 2.545 232 F HA -0.338 4.186 4.527 -0.005 0.000 0.690 232 F C 1.581 177.528 175.800 0.244 0.000 0.488 232 F CA 1.422 59.517 58.000 0.159 0.000 0.791 232 F CB -2.538 36.488 39.000 0.043 0.000 1.653 232 F HN 0.277 nan 8.300 nan 0.000 0.266 233 F N 3.119 123.322 119.950 0.421 0.000 2.065 233 F HA -0.101 4.422 4.527 -0.008 0.000 0.298 233 F C -0.539 175.358 175.800 0.162 0.000 1.112 233 F CA 2.562 60.756 58.000 0.323 0.000 1.212 233 F CB -1.566 37.532 39.000 0.163 0.000 0.975 233 F HN -0.046 nan 8.300 nan 0.000 0.476 234 P HA -0.117 nan 4.420 nan 0.000 0.225 234 P C 0.664 177.949 177.300 -0.024 0.000 1.148 234 P CA 1.647 64.768 63.100 0.035 0.000 0.779 234 P CB -0.114 31.625 31.700 0.065 0.000 0.780 235 D N -1.489 118.922 120.400 0.018 0.000 2.339 235 D HA 0.042 4.678 4.640 -0.007 0.000 0.217 235 D C 0.530 176.833 176.300 0.005 0.000 1.050 235 D CA 0.059 54.069 54.000 0.016 0.000 0.856 235 D CB -0.304 40.525 40.800 0.048 0.000 0.922 235 D HN 0.035 nan 8.370 nan 0.000 0.518 236 L N 1.035 122.236 121.223 -0.037 0.000 2.464 236 L HA 0.145 4.481 4.340 -0.007 0.000 0.264 236 L C 0.926 177.746 176.870 -0.084 0.000 1.199 236 L CA -0.680 54.134 54.840 -0.043 0.000 0.818 236 L CB 0.459 42.446 42.059 -0.119 0.000 1.102 236 L HN 0.020 nan 8.230 nan 0.000 0.473 237 Q N 1.044 120.813 119.800 -0.051 0.000 2.349 237 Q HA -0.067 4.269 4.340 -0.007 0.000 0.287 237 Q C 0.974 176.932 176.000 -0.071 0.000 1.044 237 Q CA 0.205 55.979 55.803 -0.048 0.000 0.918 237 Q CB 0.762 29.484 28.738 -0.027 0.000 1.242 237 Q HN 0.498 nan 8.270 nan 0.000 0.405 238 I N 3.056 123.593 120.570 -0.056 0.000 2.264 238 I HA -0.324 3.842 4.170 -0.007 0.000 0.248 238 I C 2.055 178.151 176.117 -0.035 0.000 1.111 238 I CA 2.317 63.585 61.300 -0.054 0.000 1.382 238 I CB -0.365 37.620 38.000 -0.025 0.000 1.060 238 I HN 0.863 nan 8.210 nan 0.000 0.418 239 T N -2.834 111.708 114.554 -0.019 0.000 2.867 239 T HA -0.144 4.202 4.350 -0.007 0.000 0.268 239 T C 1.723 176.426 174.700 0.005 0.000 1.057 239 T CA 1.402 63.502 62.100 -0.000 0.000 1.136 239 T CB -0.568 68.302 68.868 0.004 0.000 0.874 239 T HN 0.280 nan 8.240 nan 0.000 0.466 240 D N 1.519 121.913 120.400 -0.011 0.000 2.097 240 D HA -0.052 4.584 4.640 -0.007 0.000 0.197 240 D C 2.514 178.812 176.300 -0.004 0.000 0.984 240 D CA 1.059 55.062 54.000 0.006 0.000 0.826 240 D CB -0.378 40.425 40.800 0.005 0.000 0.973 240 D HN 0.549 nan 8.370 nan 0.000 0.460 241 Q N 0.203 119.929 119.800 -0.123 0.000 2.061 241 Q HA -0.124 4.212 4.340 -0.007 0.000 0.204 241 Q C 2.368 178.450 176.000 0.135 0.000 0.984 241 Q CA 1.087 56.782 55.803 -0.181 0.000 0.846 241 Q CB -0.106 28.401 28.738 -0.386 0.000 0.902 241 Q HN 0.171 nan 8.270 nan 0.000 0.421 242 V N 1.028 120.989 119.914 0.077 0.000 2.295 242 V HA -0.302 3.815 4.120 -0.007 0.000 0.246 242 V C 2.315 178.476 176.094 0.111 0.000 1.049 242 V CA 1.849 64.208 62.300 0.098 0.000 1.024 242 V CB -1.111 30.745 31.823 0.056 0.000 0.648 242 V HN 0.421 nan 8.190 nan 0.000 0.447 243 A N 0.001 122.876 122.820 0.092 0.000 1.865 243 A HA -0.192 4.124 4.320 -0.007 0.000 0.217 243 A C 2.227 179.886 177.584 0.126 0.000 1.191 243 A CA 2.063 54.156 52.037 0.092 0.000 0.623 243 A CB -0.647 18.398 19.000 0.075 0.000 0.826 243 A HN 0.500 nan 8.150 nan 0.000 0.444 244 L N -0.944 120.380 121.223 0.168 0.000 2.012 244 L HA -0.213 4.123 4.340 -0.007 0.000 0.210 244 L C 2.618 179.600 176.870 0.188 0.000 1.073 244 L CA 1.351 56.313 54.840 0.204 0.000 0.748 244 L CB -0.591 41.662 42.059 0.323 0.000 0.891 244 L HN 0.362 nan 8.230 nan 0.000 0.431 245 L N -0.952 120.405 121.223 0.224 0.000 2.109 245 L HA -0.128 4.208 4.340 -0.007 0.000 0.207 245 L C 2.826 179.830 176.870 0.224 0.000 1.086 245 L CA 0.933 55.891 54.840 0.197 0.000 0.760 245 L CB -0.373 41.801 42.059 0.192 0.000 0.910 245 L HN 0.147 nan 8.230 nan 0.000 0.437 246 R N -0.426 120.186 120.500 0.186 0.000 2.105 246 R HA -0.208 4.128 4.340 -0.007 0.000 0.239 246 R C 2.164 178.600 176.300 0.227 0.000 1.135 246 R CA 1.405 57.630 56.100 0.208 0.000 0.967 246 R CB -0.418 29.956 30.300 0.124 0.000 0.861 246 R HN 0.196 nan 8.270 nan 0.000 0.442 247 L N 0.410 121.713 121.223 0.133 0.000 2.095 247 L HA -0.079 4.258 4.340 -0.007 0.000 0.204 247 L C 2.106 178.970 176.870 -0.011 0.000 1.080 247 L CA 2.155 57.028 54.840 0.054 0.000 0.759 247 L CB -0.435 41.652 42.059 0.046 0.000 0.914 247 L HN 0.217 nan 8.230 nan 0.000 0.439 248 T N -3.784 110.789 114.554 0.031 0.000 3.060 248 T HA -0.087 4.259 4.350 -0.007 0.000 0.249 248 T C 1.772 176.445 174.700 -0.044 0.000 1.079 248 T CA 0.185 62.269 62.100 -0.026 0.000 1.013 248 T CB -0.765 68.113 68.868 0.016 0.000 0.975 248 T HN 0.636 nan 8.240 nan 0.000 0.518 249 W N 3.041 124.335 121.300 -0.011 0.000 2.325 249 W HA -0.208 4.448 4.660 -0.006 0.000 0.299 249 W C 1.730 178.261 176.519 0.021 0.000 1.215 249 W CA 1.274 58.607 57.345 -0.021 0.000 1.244 249 W CB -1.335 28.077 29.460 -0.081 0.000 1.140 249 W HN 0.472 nan 8.180 nan 0.000 0.523 250 S N 0.792 115.876 115.700 -1.027 0.000 2.406 250 S HA -0.188 4.278 4.470 -0.007 0.000 0.228 250 S C 1.548 176.002 174.600 -0.242 0.000 1.020 250 S CA 1.356 58.972 58.200 -0.973 0.000 0.965 250 S CB -0.661 61.807 63.200 -1.220 0.000 0.798 250 S HN 0.464 nan 8.310 nan 0.000 0.488 251 E N 1.549 121.639 120.200 -0.184 0.000 2.072 251 E HA 0.045 4.391 4.350 -0.007 0.000 0.190 251 E C 2.055 178.648 176.600 -0.011 0.000 0.982 251 E CA 1.065 57.427 56.400 -0.064 0.000 0.803 251 E CB -0.399 29.257 29.700 -0.073 0.000 0.755 251 E HN 0.498 nan 8.360 nan 0.000 0.453 252 L N 0.284 121.510 121.223 0.004 0.000 2.083 252 L HA -0.142 4.194 4.340 -0.007 0.000 0.209 252 L C 2.441 179.336 176.870 0.042 0.000 1.083 252 L CA 0.868 55.703 54.840 -0.010 0.000 0.752 252 L CB -0.455 41.609 42.059 0.008 0.000 0.899 252 L HN 0.112 nan 8.230 nan 0.000 0.433 253 F N 0.729 120.694 119.950 0.025 0.000 2.095 253 F HA -0.237 4.286 4.527 -0.007 0.000 0.298 253 F C 2.318 178.160 175.800 0.069 0.000 1.104 253 F CA 1.774 59.826 58.000 0.087 0.000 1.232 253 F CB -0.227 38.901 39.000 0.215 0.000 0.987 253 F HN -0.260 nan 8.300 nan 0.000 0.475 254 V N 0.858 120.912 119.914 0.234 0.000 2.287 254 V HA -0.330 3.786 4.120 -0.007 0.000 0.248 254 V C 2.471 178.501 176.094 -0.106 0.000 1.053 254 V CA 2.104 64.456 62.300 0.086 0.000 1.027 254 V CB -0.855 31.033 31.823 0.108 0.000 0.646 254 V HN 0.396 nan 8.190 nan 0.000 0.447 255 L N -0.047 121.124 121.223 -0.088 0.000 2.012 255 L HA -0.227 4.109 4.340 -0.007 0.000 0.210 255 L C 2.335 179.013 176.870 -0.320 0.000 1.073 255 L CA 2.179 56.952 54.840 -0.112 0.000 0.748 255 L CB -0.765 41.255 42.059 -0.065 0.000 0.891 255 L HN 0.424 nan 8.230 nan 0.000 0.431 256 N N -0.532 117.966 118.700 -0.337 0.000 2.188 256 N HA -0.153 4.583 4.740 -0.007 0.000 0.184 256 N C 1.922 177.186 175.510 -0.411 0.000 1.018 256 N CA 0.892 53.702 53.050 -0.401 0.000 0.858 256 N CB -0.105 38.192 38.487 -0.317 0.000 0.989 256 N HN 0.318 nan 8.380 nan 0.000 0.426 257 A N 1.274 123.828 122.820 -0.442 0.000 1.940 257 A HA -0.092 4.224 4.320 -0.007 0.000 0.219 257 A C 2.298 179.726 177.584 -0.260 0.000 1.176 257 A CA 1.795 53.613 52.037 -0.365 0.000 0.631 257 A CB -0.699 18.111 19.000 -0.318 0.000 0.814 257 A HN 0.372 nan 8.150 nan 0.000 0.446 258 A N -0.955 121.706 122.820 -0.264 0.000 1.898 258 A HA -0.173 4.143 4.320 -0.007 0.000 0.216 258 A C 2.192 179.622 177.584 -0.257 0.000 1.181 258 A CA 1.714 53.644 52.037 -0.179 0.000 0.620 258 A CB -0.566 18.407 19.000 -0.046 0.000 0.819 258 A HN 0.656 nan 8.150 nan 0.000 0.442 259 Q N -0.783 118.647 119.800 -0.616 0.000 2.084 259 Q HA -0.196 4.140 4.340 -0.007 0.000 0.202 259 Q C 1.558 177.357 176.000 -0.335 0.000 0.978 259 Q CA 2.058 57.380 55.803 -0.802 0.000 0.844 259 Q CB -0.268 27.745 28.738 -1.208 0.000 0.898 259 Q HN 0.641 nan 8.270 nan 0.000 0.426 260 C N 0.643 119.775 119.300 -0.280 0.000 2.697 260 C HA 0.246 4.702 4.460 -0.007 0.000 0.267 260 C C 0.724 175.644 174.990 -0.116 0.000 1.278 260 C CA 0.187 59.105 59.018 -0.167 0.000 1.708 260 C CB -0.789 26.856 27.740 -0.159 0.000 1.860 260 C HN 0.518 nan 8.230 nan 0.000 0.589 261 S N 0.546 116.181 115.700 -0.110 0.000 3.581 261 S HA -0.257 4.209 4.470 -0.007 0.000 0.354 261 S C 0.217 174.789 174.600 -0.047 0.000 1.059 261 S CA 0.354 58.517 58.200 -0.061 0.000 1.060 261 S CB -1.341 61.837 63.200 -0.037 0.000 0.908 261 S HN 0.852 nan 8.310 nan 0.000 0.475 262 M N 1.759 121.321 119.600 -0.064 0.000 2.338 262 M HA 0.050 4.526 4.480 -0.007 0.000 0.360 262 M C -2.167 174.157 176.300 0.040 0.000 1.547 262 M CA -0.717 54.565 55.300 -0.032 0.000 1.001 262 M CB 0.246 32.798 32.600 -0.080 0.000 2.008 262 M HN -0.075 nan 8.290 nan 0.000 0.464 263 P HA -0.058 nan 4.420 nan 0.000 0.261 263 P C -0.151 177.248 177.300 0.164 0.000 1.183 263 P CA 0.163 63.309 63.100 0.078 0.000 0.761 263 P CB 0.314 32.049 31.700 0.058 0.000 0.785 264 L N 0.867 122.208 121.223 0.195 0.000 2.672 264 L HA 0.273 4.610 4.340 -0.007 0.000 0.236 264 L C 0.991 178.083 176.870 0.371 0.000 1.092 264 L CA 0.787 55.819 54.840 0.319 0.000 0.887 264 L CB -0.716 41.522 42.059 0.298 0.000 1.168 264 L HN 0.368 nan 8.230 nan 0.000 0.502 265 H N 0.497 119.632 119.070 0.107 0.000 2.507 265 H HA 0.355 4.907 4.556 -0.007 0.000 0.294 265 H C 0.155 175.527 175.328 0.072 0.000 1.064 265 H CA -0.023 56.075 56.048 0.084 0.000 1.138 265 H CB 1.111 30.906 29.762 0.054 0.000 1.515 265 H HN 0.204 nan 8.280 nan 0.000 0.547 266 V N 0.506 120.539 119.914 0.199 0.000 2.313 266 V HA 0.611 4.727 4.120 -0.007 0.000 0.252 266 V C -0.129 176.017 176.094 0.087 0.000 1.112 266 V CA 0.064 62.442 62.300 0.130 0.000 0.984 266 V CB -0.431 31.467 31.823 0.126 0.000 1.157 266 V HN 0.379 nan 8.190 nan 0.000 0.493 267 A N 5.194 128.057 122.820 0.072 0.000 1.453 267 A HA 0.425 4.741 4.320 -0.007 0.000 0.223 267 A C -1.353 176.262 177.584 0.051 0.000 1.835 267 A CA -0.444 51.622 52.037 0.048 0.000 1.751 267 A CB -1.808 17.214 19.000 0.036 0.000 0.437 267 A HN 0.943 nan 8.150 nan 0.000 0.808 287 A N 2.970 125.809 122.820 0.031 0.000 2.594 287 A HA 0.934 5.250 4.320 -0.007 0.000 0.291 287 A C -0.617 177.033 177.584 0.109 0.000 1.105 287 A CA -0.502 51.566 52.037 0.053 0.000 0.694 287 A CB 1.329 20.349 19.000 0.034 0.000 1.291 287 A HN 1.687 nan 8.150 nan 0.000 0.410 288 F N -0.194 119.713 119.950 -0.071 0.000 1.938 288 F HA 0.201 4.724 4.527 -0.006 0.000 0.223 288 F C 1.635 177.373 175.800 -0.104 0.000 1.017 288 F CA 2.182 60.104 58.000 -0.129 0.000 1.223 288 F CB 0.109 38.956 39.000 -0.255 0.000 1.898 288 F HN 0.504 nan 8.300 nan 0.000 0.483 289 M N -0.867 118.610 119.600 -0.204 0.000 3.311 289 M HA 0.068 4.544 4.480 -0.007 0.000 0.513 289 M C 0.329 176.600 176.300 -0.049 0.000 1.481 289 M CA 0.083 55.352 55.300 -0.052 0.000 0.844 289 M CB -0.282 32.273 32.600 -0.076 0.000 1.927 289 M HN 0.420 nan 8.290 nan 0.000 0.660 290 D N -0.124 120.190 120.400 -0.143 0.000 2.144 290 D HA -0.148 4.488 4.640 -0.007 0.000 0.200 290 D C 1.595 178.062 176.300 0.278 0.000 0.978 290 D CA 1.829 55.843 54.000 0.024 0.000 0.833 290 D CB 0.222 41.033 40.800 0.019 0.000 0.961 290 D HN 0.492 nan 8.370 nan 0.000 0.470 291 H N -0.014 119.315 119.070 0.432 0.000 2.333 291 H HA 0.027 4.580 4.556 -0.007 0.000 0.302 291 H C 2.196 177.616 175.328 0.154 0.000 1.075 291 H CA 0.758 56.950 56.048 0.241 0.000 1.348 291 H CB -0.335 29.487 29.762 0.100 0.000 1.393 291 H HN 0.213 nan 8.280 nan 0.000 0.509 292 I N 0.789 121.516 120.570 0.262 0.000 2.179 292 I HA -0.229 3.937 4.170 -0.007 0.000 0.242 292 I C 2.659 178.879 176.117 0.172 0.000 1.088 292 I CA 1.095 62.500 61.300 0.175 0.000 1.357 292 I CB -0.673 37.385 38.000 0.096 0.000 1.051 292 I HN 0.221 nan 8.210 nan 0.000 0.409 293 R N 2.407 122.973 120.500 0.111 0.000 2.120 293 R HA -0.161 4.175 4.340 -0.007 0.000 0.234 293 R C 2.177 178.536 176.300 0.098 0.000 1.123 293 R CA 1.657 57.789 56.100 0.055 0.000 0.975 293 R CB -0.398 29.907 30.300 0.008 0.000 0.866 293 R HN 0.584 nan 8.270 nan 0.000 0.446 294 I N -2.423 118.244 120.570 0.162 0.000 2.852 294 I HA -0.035 4.131 4.170 -0.007 0.000 0.264 294 I C 2.001 178.234 176.117 0.192 0.000 1.179 294 I CA 0.585 61.974 61.300 0.147 0.000 1.480 294 I CB -0.723 37.364 38.000 0.144 0.000 1.111 294 I HN -0.100 nan 8.210 nan 0.000 0.441 295 F N 2.685 122.702 119.950 0.111 0.000 2.126 295 F HA -0.217 4.306 4.527 -0.007 0.000 0.299 295 F C 2.574 178.441 175.800 0.111 0.000 1.096 295 F CA 1.964 60.053 58.000 0.148 0.000 1.255 295 F CB -0.583 38.565 39.000 0.246 0.000 0.997 295 F HN 0.146 nan 8.300 nan 0.000 0.479 296 Q N -0.179 119.643 119.800 0.037 0.000 2.061 296 Q HA -0.277 4.059 4.340 -0.007 0.000 0.204 296 Q C 2.351 178.302 176.000 -0.082 0.000 0.984 296 Q CA 2.057 57.839 55.803 -0.035 0.000 0.846 296 Q CB -0.501 28.247 28.738 0.017 0.000 0.902 296 Q HN 0.672 nan 8.270 nan 0.000 0.421 297 E N 0.140 120.310 120.200 -0.049 0.000 2.110 297 E HA -0.258 4.088 4.350 -0.007 0.000 0.193 297 E C 1.859 178.413 176.600 -0.078 0.000 0.988 297 E CA 1.007 57.378 56.400 -0.049 0.000 0.804 297 E CB 0.098 29.781 29.700 -0.028 0.000 0.745 297 E HN 0.238 nan 8.360 nan 0.000 0.458 298 Q N 0.598 120.335 119.800 -0.105 0.000 2.079 298 Q HA -0.077 4.259 4.340 -0.007 0.000 0.200 298 Q C 2.499 178.411 176.000 -0.146 0.000 0.974 298 Q CA 1.252 56.986 55.803 -0.116 0.000 0.840 298 Q CB -0.519 28.150 28.738 -0.114 0.000 0.898 298 Q HN 0.269 nan 8.270 nan 0.000 0.430 299 V N 1.346 121.120 119.914 -0.234 0.000 2.287 299 V HA -0.273 3.843 4.120 -0.007 0.000 0.248 299 V C 2.096 178.123 176.094 -0.113 0.000 1.053 299 V CA 2.128 64.304 62.300 -0.206 0.000 1.027 299 V CB -0.530 31.111 31.823 -0.303 0.000 0.646 299 V HN 0.407 nan 8.190 nan 0.000 0.447 300 E N -0.290 119.855 120.200 -0.092 0.000 2.150 300 E HA -0.211 4.135 4.350 -0.007 0.000 0.193 300 E C 2.279 178.834 176.600 -0.077 0.000 0.985 300 E CA 1.041 57.404 56.400 -0.062 0.000 0.814 300 E CB -0.136 29.546 29.700 -0.031 0.000 0.752 300 E HN 0.570 nan 8.360 nan 0.000 0.466 301 K N 0.372 120.725 120.400 -0.078 0.000 2.097 301 K HA -0.090 4.226 4.320 -0.007 0.000 0.205 301 K C 2.064 178.602 176.600 -0.103 0.000 1.050 301 K CA 0.775 57.011 56.287 -0.085 0.000 0.938 301 K CB 0.012 32.468 32.500 -0.073 0.000 0.718 301 K HN 0.091 nan 8.250 nan 0.000 0.442 302 L N 0.934 122.104 121.223 -0.087 0.000 2.072 302 L HA -0.160 4.176 4.340 -0.007 0.000 0.205 302 L C 2.130 178.940 176.870 -0.101 0.000 1.079 302 L CA 1.307 56.096 54.840 -0.085 0.000 0.752 302 L CB -0.185 41.878 42.059 0.007 0.000 0.906 302 L HN 0.081 nan 8.230 nan 0.000 0.436 303 K N -0.015 120.336 120.400 -0.081 0.000 2.148 303 K HA -0.088 4.228 4.320 -0.007 0.000 0.204 303 K C 2.166 178.579 176.600 -0.311 0.000 1.050 303 K CA 1.180 57.397 56.287 -0.115 0.000 0.942 303 K CB -0.224 32.234 32.500 -0.069 0.000 0.724 303 K HN 0.260 nan 8.250 nan 0.000 0.446 304 A N 1.026 123.684 122.820 -0.270 0.000 2.019 304 A HA -0.114 4.202 4.320 -0.007 0.000 0.219 304 A C 1.871 179.218 177.584 -0.394 0.000 1.164 304 A CA 1.043 52.878 52.037 -0.336 0.000 0.644 304 A CB -0.206 18.695 19.000 -0.165 0.000 0.805 304 A HN 0.157 nan 8.150 nan 0.000 0.449 305 L N -0.826 120.231 121.223 -0.276 0.000 2.591 305 L HA 0.109 4.445 4.340 -0.007 0.000 0.228 305 L C 0.227 177.032 176.870 -0.108 0.000 1.133 305 L CA 0.579 55.316 54.840 -0.171 0.000 0.880 305 L CB -1.079 40.890 42.059 -0.150 0.000 1.033 305 L HN 0.622 nan 8.230 nan 0.000 0.450 306 H N -1.785 117.234 119.070 -0.085 0.000 2.756 306 H HA -0.124 4.428 4.556 -0.007 0.000 0.315 306 H C 0.329 175.593 175.328 -0.106 0.000 1.210 306 H CA 0.446 56.458 56.048 -0.060 0.000 1.150 306 H CB -2.227 27.509 29.762 -0.044 0.000 1.463 306 H HN 0.011 nan 8.280 nan 0.000 0.427 307 V N 2.262 122.092 119.914 -0.140 0.000 2.584 307 V HA -0.098 4.018 4.120 -0.007 0.000 0.303 307 V C 1.276 177.259 176.094 -0.185 0.000 1.035 307 V CA 0.951 63.041 62.300 -0.350 0.000 1.172 307 V CB 0.632 31.944 31.823 -0.852 0.000 0.896 307 V HN 0.500 nan 8.190 nan 0.000 0.486 308 D N 3.491 123.862 120.400 -0.048 0.000 2.466 308 D HA 0.226 4.863 4.640 -0.007 0.000 0.262 308 D C 1.284 177.660 176.300 0.126 0.000 1.177 308 D CA -0.022 54.049 54.000 0.118 0.000 1.035 308 D CB 0.888 41.838 40.800 0.251 0.000 1.105 308 D HN 0.419 nan 8.370 nan 0.000 0.551 309 S N -0.321 115.470 115.700 0.152 0.000 2.368 309 S HA -0.130 4.336 4.470 -0.007 0.000 0.224 309 S C 2.109 176.727 174.600 0.031 0.000 1.029 309 S CA 0.864 59.146 58.200 0.137 0.000 0.988 309 S CB -1.080 62.168 63.200 0.080 0.000 0.838 309 S HN 0.669 nan 8.310 nan 0.000 0.462 310 A N 2.175 124.949 122.820 -0.076 0.000 1.883 310 A HA -0.140 4.176 4.320 -0.007 0.000 0.217 310 A C 2.189 179.602 177.584 -0.285 0.000 1.186 310 A CA 1.672 53.532 52.037 -0.296 0.000 0.624 310 A CB -0.828 17.731 19.000 -0.736 0.000 0.822 310 A HN 0.649 nan 8.150 nan 0.000 0.444 311 E N -1.503 118.562 120.200 -0.226 0.000 2.077 311 E HA -0.196 4.150 4.350 -0.007 0.000 0.193 311 E C 1.859 178.377 176.600 -0.138 0.000 0.989 311 E CA 1.369 57.680 56.400 -0.149 0.000 0.800 311 E CB -0.328 29.315 29.700 -0.096 0.000 0.746 311 E HN 0.744 nan 8.360 nan 0.000 0.452 312 Y N 1.181 121.419 120.300 -0.102 0.000 2.128 312 Y HA -0.249 4.298 4.550 -0.006 0.000 0.284 312 Y C 2.747 178.525 175.900 -0.204 0.000 1.154 312 Y CA 1.493 59.503 58.100 -0.149 0.000 1.149 312 Y CB -0.482 37.880 38.460 -0.163 0.000 0.976 312 Y HN -0.045 nan 8.280 nan 0.000 0.505 313 S N -1.200 114.484 115.700 -0.026 0.000 2.368 313 S HA -0.202 4.264 4.470 -0.007 0.000 0.224 313 S C 2.262 176.870 174.600 0.013 0.000 1.029 313 S CA 1.297 59.453 58.200 -0.074 0.000 0.988 313 S CB -0.809 62.407 63.200 0.026 0.000 0.838 313 S HN 0.514 nan 8.310 nan 0.000 0.462 314 C N 1.597 120.894 119.300 -0.005 0.000 2.413 314 C HA -0.016 4.440 4.460 -0.007 0.000 0.276 314 C C 2.515 177.551 174.990 0.078 0.000 1.236 314 C CA 0.502 59.553 59.018 0.055 0.000 1.735 314 C CB -1.589 26.181 27.740 0.051 0.000 2.031 314 C HN 0.522 nan 8.230 nan 0.000 0.474 315 L N 0.529 121.764 121.223 0.020 0.000 2.046 315 L HA -0.187 4.149 4.340 -0.007 0.000 0.208 315 L C 2.645 179.512 176.870 -0.005 0.000 1.077 315 L CA 1.586 56.431 54.840 0.009 0.000 0.747 315 L CB -0.600 41.440 42.059 -0.032 0.000 0.896 315 L HN 0.405 nan 8.230 nan 0.000 0.432 316 K N -0.025 120.326 120.400 -0.082 0.000 2.057 316 K HA -0.136 4.180 4.320 -0.007 0.000 0.207 316 K C 2.260 178.898 176.600 0.064 0.000 1.049 316 K CA 1.315 57.495 56.287 -0.179 0.000 0.931 316 K CB -0.264 31.814 32.500 -0.703 0.000 0.714 316 K HN 0.287 nan 8.250 nan 0.000 0.440 317 A N 1.479 124.445 122.820 0.244 0.000 1.902 317 A HA -0.151 4.165 4.320 -0.007 0.000 0.217 317 A C 2.117 179.825 177.584 0.208 0.000 1.181 317 A CA 1.297 53.495 52.037 0.269 0.000 0.623 317 A CB -0.593 18.659 19.000 0.419 0.000 0.818 317 A HN 0.175 nan 8.150 nan 0.000 0.443 318 I N -0.633 120.064 120.570 0.211 0.000 2.226 318 I HA -0.221 3.945 4.170 -0.007 0.000 0.245 318 I C 2.351 178.541 176.117 0.121 0.000 1.100 318 I CA 1.099 62.515 61.300 0.193 0.000 1.374 318 I CB -0.332 37.752 38.000 0.140 0.000 1.057 318 I HN 0.155 nan 8.210 nan 0.000 0.413 319 V N 0.548 120.498 119.914 0.059 0.000 2.295 319 V HA -0.266 3.850 4.120 -0.007 0.000 0.246 319 V C 2.351 178.455 176.094 0.017 0.000 1.049 319 V CA 1.680 63.995 62.300 0.024 0.000 1.024 319 V CB -0.431 31.386 31.823 -0.011 0.000 0.648 319 V HN 0.342 nan 8.190 nan 0.000 0.447 320 L N -0.645 120.554 121.223 -0.041 0.000 2.056 320 L HA 0.001 4.337 4.340 -0.007 0.000 0.207 320 L C 1.291 178.124 176.870 -0.061 0.000 1.078 320 L CA 1.763 56.522 54.840 -0.134 0.000 0.749 320 L CB -0.597 41.227 42.059 -0.392 0.000 0.901 320 L HN 0.286 nan 8.230 nan 0.000 0.433 321 F N 0.191 120.229 119.950 0.147 0.000 2.705 321 F HA 0.231 4.754 4.527 -0.007 0.000 0.355 321 F C 0.862 176.709 175.800 0.078 0.000 1.172 321 F CA -0.291 57.782 58.000 0.121 0.000 1.332 321 F CB -1.335 37.721 39.000 0.092 0.000 1.621 321 F HN -0.114 nan 8.300 nan 0.000 0.605 322 T N -0.398 114.281 114.554 0.209 0.000 2.767 322 T HA 0.206 4.552 4.350 -0.007 0.000 0.284 322 T C 1.157 175.926 174.700 0.114 0.000 0.973 322 T CA -0.413 61.766 62.100 0.132 0.000 0.996 322 T CB 0.751 69.670 68.868 0.085 0.000 0.927 322 T HN 0.394 nan 8.240 nan 0.000 0.456 323 S N 3.155 118.908 115.700 0.088 0.000 2.603 323 S HA -0.007 4.459 4.470 -0.007 0.000 0.229 323 S C 0.980 175.613 174.600 0.054 0.000 0.972 323 S CA 0.083 58.323 58.200 0.067 0.000 0.935 323 S CB -0.080 63.148 63.200 0.047 0.000 0.769 323 S HN 0.731 nan 8.310 nan 0.000 0.536 324 D N 2.334 122.766 120.400 0.052 0.000 2.347 324 D HA 0.228 4.864 4.640 -0.007 0.000 0.215 324 D C 0.903 177.229 176.300 0.043 0.000 0.976 324 D CA 0.479 54.503 54.000 0.040 0.000 0.884 324 D CB -0.267 40.551 40.800 0.031 0.000 0.915 324 D HN 0.600 nan 8.370 nan 0.000 0.526 325 A N 0.468 123.323 122.820 0.058 0.000 2.477 325 A HA 0.137 4.453 4.320 -0.007 0.000 0.246 325 A C 0.484 178.099 177.584 0.051 0.000 1.078 325 A CA -0.308 51.766 52.037 0.061 0.000 0.770 325 A CB 0.248 19.297 19.000 0.083 0.000 1.011 325 A HN 0.243 nan 8.150 nan 0.000 0.494 326 C N 1.743 121.069 119.300 0.045 0.000 2.648 326 C HA 0.501 4.957 4.460 -0.007 0.000 0.419 326 C C 1.638 176.651 174.990 0.039 0.000 1.352 326 C CA 1.202 60.243 59.018 0.037 0.000 1.816 326 C CB -0.523 27.236 27.740 0.032 0.000 2.598 326 C HN 1.850 nan 8.230 nan 0.000 0.598 327 G N 3.433 112.253 108.800 0.033 0.000 2.141 327 G HA2 -0.205 3.751 3.960 -0.007 0.000 0.242 327 G HA3 -0.205 3.751 3.960 -0.007 0.000 0.242 327 G C 0.032 174.952 174.900 0.033 0.000 0.982 327 G CA -0.299 44.819 45.100 0.030 0.000 0.662 327 G HN 0.695 nan 8.290 nan 0.000 0.527 328 L N 1.237 122.484 121.223 0.039 0.000 2.485 328 L HA 0.337 4.673 4.340 -0.007 0.000 0.275 328 L C 2.016 178.906 176.870 0.033 0.000 1.207 328 L CA 0.527 55.393 54.840 0.043 0.000 0.855 328 L CB 1.176 43.268 42.059 0.055 0.000 1.114 328 L HN 0.397 nan 8.230 nan 0.000 0.485 329 S N -0.240 115.479 115.700 0.031 0.000 2.486 329 S HA -0.002 4.464 4.470 -0.007 0.000 0.220 329 S C 0.477 175.092 174.600 0.024 0.000 1.011 329 S CA 0.114 58.327 58.200 0.022 0.000 0.921 329 S CB 0.214 63.422 63.200 0.013 0.000 0.785 329 S HN 0.724 nan 8.310 nan 0.000 0.517 330 D N 0.754 121.179 120.400 0.040 0.000 2.517 330 D HA 0.354 4.990 4.640 -0.007 0.000 0.263 330 D C 0.666 177.006 176.300 0.067 0.000 1.233 330 D CA -0.330 53.700 54.000 0.051 0.000 0.849 330 D CB 1.128 41.962 40.800 0.056 0.000 1.261 330 D HN 0.009 nan 8.370 nan 0.000 0.516 331 V N 1.925 121.866 119.914 0.046 0.000 2.358 331 V HA -0.155 3.961 4.120 -0.007 0.000 0.246 331 V C 2.528 178.639 176.094 0.029 0.000 1.047 331 V CA 2.118 64.441 62.300 0.039 0.000 1.035 331 V CB -0.441 31.401 31.823 0.031 0.000 0.658 331 V HN 0.572 nan 8.190 nan 0.000 0.452 332 A N -0.451 122.386 122.820 0.029 0.000 1.908 332 A HA -0.315 4.001 4.320 -0.007 0.000 0.218 332 A C 2.108 179.701 177.584 0.015 0.000 1.181 332 A CA 2.386 54.433 52.037 0.017 0.000 0.627 332 A CB -0.822 18.187 19.000 0.015 0.000 0.818 332 A HN 0.737 nan 8.150 nan 0.000 0.445 333 H N -0.360 118.670 119.070 -0.067 0.000 2.357 333 H HA -0.052 4.500 4.556 -0.007 0.000 0.301 333 H C 1.819 177.056 175.328 -0.152 0.000 1.082 333 H CA 1.887 57.867 56.048 -0.114 0.000 1.342 333 H CB -0.252 29.452 29.762 -0.098 0.000 1.389 333 H HN 0.122 nan 8.280 nan 0.000 0.511 334 V N 0.852 120.660 119.914 -0.177 0.000 2.343 334 V HA -0.224 3.892 4.120 -0.007 0.000 0.247 334 V C 2.214 178.216 176.094 -0.154 0.000 1.051 334 V CA 2.191 64.382 62.300 -0.181 0.000 1.036 334 V CB -0.451 31.396 31.823 0.039 0.000 0.654 334 V HN 0.519 nan 8.190 nan 0.000 0.451 335 E N 0.215 120.365 120.200 -0.083 0.000 2.085 335 E HA -0.197 4.149 4.350 -0.007 0.000 0.194 335 E C 2.410 178.939 176.600 -0.118 0.000 0.994 335 E CA 1.660 58.025 56.400 -0.058 0.000 0.801 335 E CB -0.237 29.450 29.700 -0.023 0.000 0.743 335 E HN 0.551 nan 8.360 nan 0.000 0.453 336 S N 1.021 116.611 115.700 -0.183 0.000 2.370 336 S HA -0.140 4.326 4.470 -0.007 0.000 0.226 336 S C 2.030 176.413 174.600 -0.361 0.000 1.033 336 S CA 0.866 58.928 58.200 -0.231 0.000 1.011 336 S CB -0.182 62.891 63.200 -0.212 0.000 0.852 336 S HN 0.192 nan 8.310 nan 0.000 0.457 337 L N 1.043 121.925 121.223 -0.569 0.000 2.093 337 L HA -0.108 4.228 4.340 -0.007 0.000 0.208 337 L C 2.820 179.474 176.870 -0.361 0.000 1.085 337 L CA 1.156 55.518 54.840 -0.797 0.000 0.755 337 L CB -0.458 40.707 42.059 -1.489 0.000 0.904 337 L HN 0.359 nan 8.230 nan 0.000 0.435 338 Q N 0.216 119.942 119.800 -0.123 0.000 2.124 338 Q HA -0.275 4.061 4.340 -0.007 0.000 0.202 338 Q C 2.099 178.143 176.000 0.073 0.000 0.977 338 Q CA 1.822 57.691 55.803 0.109 0.000 0.850 338 Q CB 0.100 28.919 28.738 0.136 0.000 0.901 338 Q HN 0.483 nan 8.270 nan 0.000 0.429 339 E N 0.555 120.751 120.200 -0.006 0.000 2.051 339 E HA -0.247 4.099 4.350 -0.007 0.000 0.192 339 E C 1.961 178.569 176.600 0.014 0.000 0.991 339 E CA 1.322 57.728 56.400 0.011 0.000 0.799 339 E CB -0.039 29.647 29.700 -0.024 0.000 0.748 339 E HN 0.160 nan 8.360 nan 0.000 0.449 340 K N -0.027 120.330 120.400 -0.072 0.000 2.103 340 K HA -0.148 4.168 4.320 -0.007 0.000 0.207 340 K C 2.203 178.867 176.600 0.108 0.000 1.048 340 K CA 1.686 57.927 56.287 -0.076 0.000 0.930 340 K CB -0.059 32.253 32.500 -0.313 0.000 0.716 340 K HN 0.056 nan 8.250 nan 0.000 0.444 341 S N 0.949 116.778 115.700 0.215 0.000 2.368 341 S HA -0.187 4.279 4.470 -0.007 0.000 0.224 341 S C 1.844 176.627 174.600 0.305 0.000 1.029 341 S CA 1.563 60.016 58.200 0.421 0.000 0.988 341 S CB -0.196 63.287 63.200 0.471 0.000 0.838 341 S HN 0.531 nan 8.310 nan 0.000 0.462 342 Q N 0.734 120.685 119.800 0.251 0.000 2.119 342 Q HA -0.048 4.288 4.340 -0.007 0.000 0.201 342 Q C 2.276 178.430 176.000 0.256 0.000 0.972 342 Q CA 1.624 57.604 55.803 0.295 0.000 0.847 342 Q CB -1.150 27.759 28.738 0.285 0.000 0.903 342 Q HN 0.523 nan 8.270 nan 0.000 0.433 343 C N 0.542 119.940 119.300 0.163 0.000 2.446 343 C HA 0.186 4.642 4.460 -0.007 0.000 0.277 343 C C 2.823 177.870 174.990 0.095 0.000 1.275 343 C CA 0.989 60.058 59.018 0.086 0.000 1.727 343 C CB -1.339 26.442 27.740 0.067 0.000 2.010 343 C HN 0.697 nan 8.230 nan 0.000 0.486 344 A N 0.472 123.401 122.820 0.182 0.000 1.883 344 A HA -0.118 4.198 4.320 -0.007 0.000 0.217 344 A C 2.114 179.813 177.584 0.192 0.000 1.186 344 A CA 1.973 54.145 52.037 0.224 0.000 0.624 344 A CB -0.964 18.252 19.000 0.361 0.000 0.822 344 A HN 0.650 nan 8.150 nan 0.000 0.444 345 L N -0.031 121.319 121.223 0.211 0.000 2.012 345 L HA -0.183 4.153 4.340 -0.007 0.000 0.210 345 L C 2.370 179.334 176.870 0.156 0.000 1.073 345 L CA 2.689 57.675 54.840 0.244 0.000 0.748 345 L CB -0.670 41.590 42.059 0.335 0.000 0.891 345 L HN 0.533 nan 8.230 nan 0.000 0.431 346 E N 0.009 120.122 120.200 -0.145 0.000 2.070 346 E HA -0.269 4.077 4.350 -0.007 0.000 0.197 346 E C 1.978 178.406 176.600 -0.286 0.000 1.004 346 E CA 1.943 57.918 56.400 -0.709 0.000 0.805 346 E CB -0.080 28.988 29.700 -1.054 0.000 0.744 346 E HN 0.699 nan 8.360 nan 0.000 0.451 347 E N -0.719 119.409 120.200 -0.121 0.000 2.072 347 E HA -0.196 4.150 4.350 -0.007 0.000 0.191 347 E C 2.070 178.658 176.600 -0.019 0.000 0.985 347 E CA 1.012 57.363 56.400 -0.082 0.000 0.801 347 E CB -0.392 29.274 29.700 -0.057 0.000 0.750 347 E HN 0.338 nan 8.360 nan 0.000 0.452 348 Y N 1.726 122.008 120.300 -0.029 0.000 2.097 348 Y HA -0.278 4.268 4.550 -0.006 0.000 0.282 348 Y C 2.244 178.157 175.900 0.022 0.000 1.152 348 Y CA 1.472 59.575 58.100 0.006 0.000 1.136 348 Y CB -0.394 38.096 38.460 0.050 0.000 0.975 348 Y HN -0.210 nan 8.280 nan 0.000 0.498 349 V N 1.156 121.134 119.914 0.108 0.000 2.343 349 V HA -0.285 3.831 4.120 -0.007 0.000 0.247 349 V C 2.533 178.622 176.094 -0.008 0.000 1.051 349 V CA 2.282 64.660 62.300 0.130 0.000 1.036 349 V CB -0.761 31.221 31.823 0.266 0.000 0.654 349 V HN 0.396 nan 8.190 nan 0.000 0.451 350 R N 0.659 121.116 120.500 -0.071 0.000 2.115 350 R HA -0.147 4.189 4.340 -0.007 0.000 0.230 350 R C 2.424 178.648 176.300 -0.127 0.000 1.111 350 R CA 1.794 57.843 56.100 -0.084 0.000 0.976 350 R CB -0.172 30.057 30.300 -0.119 0.000 0.870 350 R HN 0.685 nan 8.270 nan 0.000 0.445 351 S N -0.632 114.952 115.700 -0.194 0.000 2.439 351 S HA 0.003 4.469 4.470 -0.007 0.000 0.224 351 S C 1.726 176.138 174.600 -0.314 0.000 1.029 351 S CA 0.074 58.142 58.200 -0.220 0.000 0.946 351 S CB 0.216 63.294 63.200 -0.202 0.000 0.797 351 S HN 0.291 nan 8.310 nan 0.000 0.504 352 Q N -0.041 119.450 119.800 -0.514 0.000 2.354 352 Q HA 0.169 4.505 4.340 -0.007 0.000 0.203 352 Q C -0.236 175.320 176.000 -0.741 0.000 0.933 352 Q CA 0.755 56.122 55.803 -0.727 0.000 0.901 352 Q CB 0.060 28.085 28.738 -1.189 0.000 1.007 352 Q HN 0.786 nan 8.270 nan 0.000 0.495 353 Y N 0.300 120.495 120.300 -0.174 0.000 2.480 353 Y HA 0.235 4.781 4.550 -0.007 0.000 0.356 353 Y C -1.589 174.269 175.900 -0.071 0.000 0.922 353 Y CA -1.897 56.146 58.100 -0.094 0.000 1.146 353 Y CB 0.794 39.222 38.460 -0.053 0.000 1.185 353 Y HN 0.046 nan 8.280 nan 0.000 0.624 354 P HA -0.104 nan 4.420 nan 0.000 0.223 354 P C 0.253 177.564 177.300 0.017 0.000 1.151 354 P CA 1.326 64.421 63.100 -0.009 0.000 0.787 354 P CB 0.498 32.171 31.700 -0.044 0.000 0.788 355 N N -0.076 118.645 118.700 0.034 0.000 2.313 355 N HA 0.040 4.776 4.740 -0.007 0.000 0.207 355 N C 0.307 175.843 175.510 0.043 0.000 1.141 355 N CA 0.280 53.349 53.050 0.032 0.000 0.830 355 N CB 0.318 38.819 38.487 0.023 0.000 1.008 355 N HN 0.401 nan 8.380 nan 0.000 0.481 356 Q N 0.907 120.745 119.800 0.064 0.000 2.965 356 Q HA 0.200 4.536 4.340 -0.007 0.000 0.288 356 Q C -1.718 174.311 176.000 0.048 0.000 0.974 356 Q CA -1.478 54.352 55.803 0.046 0.000 0.849 356 Q CB 1.424 30.178 28.738 0.027 0.000 1.280 356 Q HN 0.128 nan 8.270 nan 0.000 0.441 357 P HA -0.146 nan 4.420 nan 0.000 0.226 357 P C 1.048 178.383 177.300 0.059 0.000 1.153 357 P CA 1.206 64.334 63.100 0.045 0.000 0.777 357 P CB 0.193 31.912 31.700 0.031 0.000 0.794 358 T N -4.151 110.430 114.554 0.045 0.000 3.107 358 T HA 0.143 4.489 4.350 -0.007 0.000 0.249 358 T C 1.865 176.594 174.700 0.048 0.000 1.096 358 T CA -0.225 61.902 62.100 0.046 0.000 1.012 358 T CB -0.383 68.498 68.868 0.021 0.000 0.977 358 T HN 0.008 nan 8.240 nan 0.000 0.527 359 R N -0.026 120.506 120.500 0.054 0.000 2.081 359 R HA -0.003 4.333 4.340 -0.007 0.000 0.235 359 R C 1.997 178.352 176.300 0.092 0.000 1.131 359 R CA 1.401 57.515 56.100 0.024 0.000 0.960 359 R CB -0.526 29.761 30.300 -0.022 0.000 0.856 359 R HN 0.513 nan 8.270 nan 0.000 0.436 360 F N 0.395 120.345 119.950 -0.001 0.000 2.069 360 F HA -0.148 4.375 4.527 -0.007 0.000 0.298 360 F C 2.028 177.829 175.800 0.002 0.000 1.113 360 F CA 1.890 59.899 58.000 0.016 0.000 1.214 360 F CB -0.540 38.480 39.000 0.034 0.000 0.978 360 F HN 0.151 nan 8.300 nan 0.000 0.474 361 G N 0.048 108.809 108.800 -0.066 0.000 2.432 361 G HA2 -0.242 3.714 3.960 -0.007 0.000 0.219 361 G HA3 -0.242 3.714 3.960 -0.007 0.000 0.219 361 G C 1.610 176.415 174.900 -0.159 0.000 1.135 361 G CA 0.747 45.730 45.100 -0.195 0.000 0.767 361 G HN 0.336 nan 8.290 nan 0.000 0.550 362 K N -0.207 120.138 120.400 -0.091 0.000 2.097 362 K HA 0.087 4.403 4.320 -0.007 0.000 0.206 362 K C 2.436 178.967 176.600 -0.117 0.000 1.049 362 K CA 0.592 56.824 56.287 -0.091 0.000 0.933 362 K CB -0.224 32.235 32.500 -0.068 0.000 0.717 362 K HN 0.274 nan 8.250 nan 0.000 0.442 363 L N 0.792 121.939 121.223 -0.128 0.000 2.056 363 L HA -0.161 4.175 4.340 -0.007 0.000 0.207 363 L C 2.253 179.024 176.870 -0.165 0.000 1.078 363 L CA 1.004 55.764 54.840 -0.133 0.000 0.749 363 L CB -0.352 41.656 42.059 -0.085 0.000 0.901 363 L HN 0.175 nan 8.230 nan 0.000 0.433 364 L N -0.520 120.545 121.223 -0.263 0.000 2.191 364 L HA -0.207 4.129 4.340 -0.007 0.000 0.212 364 L C 2.240 179.012 176.870 -0.163 0.000 1.103 364 L CA 0.973 55.661 54.840 -0.253 0.000 0.769 364 L CB -0.338 41.476 42.059 -0.409 0.000 0.908 364 L HN 0.316 nan 8.230 nan 0.000 0.438 365 L N -0.642 120.493 121.223 -0.146 0.000 2.610 365 L HA -0.034 4.302 4.340 -0.007 0.000 0.232 365 L C 2.399 179.220 176.870 -0.083 0.000 1.149 365 L CA 0.035 54.815 54.840 -0.101 0.000 0.872 365 L CB -0.321 41.686 42.059 -0.087 0.000 0.992 365 L HN 0.203 nan 8.230 nan 0.000 0.447 366 R N 0.008 120.455 120.500 -0.090 0.000 2.189 366 R HA -0.011 4.325 4.340 -0.007 0.000 0.218 366 R C 2.025 178.288 176.300 -0.062 0.000 1.074 366 R CA 0.820 56.875 56.100 -0.075 0.000 0.991 366 R CB -0.314 29.936 30.300 -0.084 0.000 0.883 366 R HN 0.416 nan 8.270 nan 0.000 0.457 367 L N 0.586 121.770 121.223 -0.064 0.000 2.027 367 L HA -0.091 4.245 4.340 -0.007 0.000 0.206 367 L C -0.553 176.293 176.870 -0.040 0.000 1.074 367 L CA 1.289 56.100 54.840 -0.049 0.000 0.745 367 L CB -1.648 40.384 42.059 -0.045 0.000 0.898 367 L HN 0.055 nan 8.230 nan 0.000 0.433 368 P HA -0.100 nan 4.420 nan 0.000 0.218 368 P C 1.718 179.000 177.300 -0.030 0.000 1.148 368 P CA 1.268 64.349 63.100 -0.032 0.000 0.822 368 P CB 0.096 31.777 31.700 -0.032 0.000 0.784 369 S N -0.764 114.916 115.700 -0.033 0.000 2.383 369 S HA -0.059 4.407 4.470 -0.007 0.000 0.227 369 S C 1.828 176.412 174.600 -0.028 0.000 1.026 369 S CA 0.899 59.082 58.200 -0.029 0.000 0.981 369 S CB -1.050 62.129 63.200 -0.034 0.000 0.818 369 S HN 0.120 nan 8.310 nan 0.000 0.472 370 L N 0.989 122.192 121.223 -0.033 0.000 2.042 370 L HA -0.129 4.207 4.340 -0.007 0.000 0.210 370 L C 2.660 179.505 176.870 -0.042 0.000 1.076 370 L CA 1.258 56.078 54.840 -0.034 0.000 0.749 370 L CB -0.360 41.677 42.059 -0.037 0.000 0.893 370 L HN 0.187 nan 8.230 nan 0.000 0.432 371 R N 0.278 120.754 120.500 -0.040 0.000 2.189 371 R HA -0.117 4.219 4.340 -0.007 0.000 0.223 371 R C 2.129 178.404 176.300 -0.042 0.000 1.092 371 R CA 1.719 57.792 56.100 -0.045 0.000 0.989 371 R CB -0.638 29.643 30.300 -0.032 0.000 0.876 371 R HN 0.489 nan 8.270 nan 0.000 0.457 372 T N -3.132 111.404 114.554 -0.030 0.000 3.100 372 T HA 0.142 4.489 4.350 -0.007 0.000 0.253 372 T C 0.715 175.406 174.700 -0.016 0.000 1.118 372 T CA 0.084 62.172 62.100 -0.021 0.000 1.058 372 T CB -0.195 68.667 68.868 -0.010 0.000 0.953 372 T HN -0.011 nan 8.240 nan 0.000 0.515 373 V N 3.679 123.582 119.914 -0.017 0.000 2.763 373 V HA 0.404 4.520 4.120 -0.007 0.000 0.306 373 V C 0.442 176.516 176.094 -0.033 0.000 1.059 373 V CA -0.202 62.103 62.300 0.008 0.000 1.138 373 V CB 0.808 32.658 31.823 0.045 0.000 0.940 373 V HN 0.722 nan 8.190 nan 0.000 0.489 374 S N 4.646 120.334 115.700 -0.018 0.000 2.499 374 S HA 0.263 4.729 4.470 -0.007 0.000 0.279 374 S C 1.078 175.616 174.600 -0.104 0.000 1.219 374 S CA 0.134 58.298 58.200 -0.060 0.000 1.062 374 S CB 1.532 64.707 63.200 -0.042 0.000 0.978 374 S HN 0.868 nan 8.310 nan 0.000 0.489 375 S N 3.407 119.018 115.700 -0.150 0.000 2.370 375 S HA -0.163 4.303 4.470 -0.007 0.000 0.226 375 S C 2.303 176.898 174.600 -0.007 0.000 1.033 375 S CA 1.836 59.938 58.200 -0.163 0.000 1.011 375 S CB -0.755 62.376 63.200 -0.114 0.000 0.852 375 S HN 1.033 nan 8.310 nan 0.000 0.457 376 S N 1.470 117.151 115.700 -0.033 0.000 2.382 376 S HA -0.079 4.387 4.470 -0.007 0.000 0.228 376 S C 1.890 176.390 174.600 -0.167 0.000 1.027 376 S CA 1.277 59.440 58.200 -0.063 0.000 0.991 376 S CB -0.836 62.322 63.200 -0.070 0.000 0.823 376 S HN 0.308 nan 8.310 nan 0.000 0.469 377 V N 2.401 122.175 119.914 -0.233 0.000 2.343 377 V HA -0.125 3.991 4.120 -0.007 0.000 0.247 377 V C 2.475 178.400 176.094 -0.283 0.000 1.051 377 V CA 1.806 63.844 62.300 -0.436 0.000 1.036 377 V CB -0.873 30.734 31.823 -0.360 0.000 0.654 377 V HN 0.482 nan 8.190 nan 0.000 0.451 378 I N -0.035 120.470 120.570 -0.109 0.000 2.208 378 I HA -0.281 3.885 4.170 -0.007 0.000 0.245 378 I C 2.577 178.781 176.117 0.144 0.000 1.097 378 I CA 1.774 63.071 61.300 -0.006 0.000 1.363 378 I CB -0.418 37.557 38.000 -0.042 0.000 1.051 378 I HN 0.386 nan 8.210 nan 0.000 0.413 379 E N 0.367 120.662 120.200 0.157 0.000 2.051 379 E HA -0.269 4.077 4.350 -0.007 0.000 0.192 379 E C 2.268 178.895 176.600 0.045 0.000 0.991 379 E CA 1.179 57.698 56.400 0.199 0.000 0.799 379 E CB -0.091 29.666 29.700 0.094 0.000 0.748 379 E HN 0.517 nan 8.360 nan 0.000 0.449 380 Q N -0.003 119.730 119.800 -0.111 0.000 2.084 380 Q HA -0.186 4.150 4.340 -0.007 0.000 0.202 380 Q C 2.153 178.018 176.000 -0.225 0.000 0.978 380 Q CA 0.866 56.559 55.803 -0.183 0.000 0.844 380 Q CB -0.005 28.539 28.738 -0.325 0.000 0.898 380 Q HN 0.169 nan 8.270 nan 0.000 0.426 381 L N -1.162 119.844 121.223 -0.362 0.000 2.027 381 L HA -0.103 4.233 4.340 -0.007 0.000 0.206 381 L C 1.504 177.938 176.870 -0.726 0.000 1.074 381 L CA 1.871 56.326 54.840 -0.642 0.000 0.745 381 L CB -0.310 41.096 42.059 -1.089 0.000 0.898 381 L HN 0.180 nan 8.230 nan 0.000 0.433 382 F N -4.115 115.681 119.950 -0.257 0.000 2.711 382 F HA 0.162 4.685 4.527 -0.006 0.000 0.296 382 F C 1.621 177.083 175.800 -0.563 0.000 1.096 382 F CA -0.026 57.697 58.000 -0.461 0.000 1.280 382 F CB -0.116 38.446 39.000 -0.730 0.000 1.060 382 F HN -0.168 nan 8.300 nan 0.000 0.608 383 F N -1.402 118.585 119.950 0.061 0.000 2.706 383 F HA 0.161 4.684 4.527 -0.007 0.000 0.308 383 F C 1.811 177.596 175.800 -0.024 0.000 1.095 383 F CA 0.030 58.031 58.000 0.002 0.000 1.244 383 F CB -0.025 38.930 39.000 -0.076 0.000 1.063 383 F HN -0.308 nan 8.300 nan 0.000 0.582 384 V N 1.008 120.972 119.914 0.083 0.000 2.324 384 V HA -0.316 3.800 4.120 -0.007 0.000 0.250 384 V C 2.426 178.542 176.094 0.037 0.000 1.060 384 V CA 1.901 64.225 62.300 0.040 0.000 1.042 384 V CB -0.496 31.324 31.823 -0.005 0.000 0.650 384 V HN 0.304 nan 8.190 nan 0.000 0.450 385 R N -0.077 120.442 120.500 0.032 0.000 2.115 385 R HA -0.052 4.284 4.340 -0.007 0.000 0.230 385 R C 2.157 178.488 176.300 0.053 0.000 1.111 385 R CA 1.256 57.375 56.100 0.032 0.000 0.976 385 R CB -0.516 29.799 30.300 0.025 0.000 0.870 385 R HN 0.467 nan 8.270 nan 0.000 0.445 386 L N -0.342 120.933 121.223 0.087 0.000 2.209 386 L HA 0.009 4.345 4.340 -0.007 0.000 0.207 386 L C 1.935 178.859 176.870 0.089 0.000 1.094 386 L CA 0.684 55.592 54.840 0.114 0.000 0.790 386 L CB -0.003 42.178 42.059 0.203 0.000 0.932 386 L HN -0.083 nan 8.230 nan 0.000 0.447 387 V N -1.431 118.529 119.914 0.076 0.000 3.426 387 V HA 0.404 4.520 4.120 -0.007 0.000 0.279 387 V C 0.907 177.006 176.094 0.009 0.000 1.544 387 V CA 0.599 62.915 62.300 0.028 0.000 1.017 387 V CB 0.746 32.564 31.823 -0.008 0.000 0.821 387 V HN 0.601 nan 8.190 nan 0.000 0.432 388 G N 1.028 109.840 108.800 0.020 0.000 2.512 388 G HA2 -0.298 3.658 3.960 -0.007 0.000 0.240 388 G HA3 -0.298 3.658 3.960 -0.007 0.000 0.240 388 G C 0.383 175.282 174.900 -0.001 0.000 1.246 388 G CA 0.989 46.092 45.100 0.005 0.000 0.919 388 G HN 0.631 nan 8.290 nan 0.000 0.577 389 K N -3.263 117.130 120.400 -0.013 0.000 9.655 389 K HA -0.191 4.125 4.320 -0.007 0.000 0.407 389 K C 0.931 177.515 176.600 -0.027 0.000 1.104 389 K CA 2.484 58.761 56.287 -0.017 0.000 1.557 389 K CB -1.601 30.892 32.500 -0.013 0.000 0.621 389 K HN 2.001 nan 8.250 nan 0.000 0.941 390 T N 3.180 117.712 114.554 -0.037 0.000 2.761 390 T HA 0.476 4.822 4.350 -0.007 0.000 0.296 390 T C -2.700 171.948 174.700 -0.087 0.000 0.934 390 T CA -1.612 60.455 62.100 -0.055 0.000 1.091 390 T CB 1.068 69.901 68.868 -0.058 0.000 0.896 390 T HN 0.103 nan 8.240 nan 0.000 0.515 391 P HA 0.113 nan 4.420 nan 0.000 0.262 391 P C 1.141 178.326 177.300 -0.193 0.000 1.182 391 P CA -0.006 63.044 63.100 -0.083 0.000 0.761 391 P CB 0.298 31.980 31.700 -0.029 0.000 0.795 392 I N 2.740 123.099 120.570 -0.351 0.000 2.248 392 I HA -0.322 3.844 4.170 -0.007 0.000 0.248 392 I C 2.012 177.808 176.117 -0.534 0.000 1.107 392 I CA 1.732 62.606 61.300 -0.710 0.000 1.373 392 I CB -0.464 36.619 38.000 -1.529 0.000 1.055 392 I HN 0.465 nan 8.210 nan 0.000 0.418 393 E N 0.844 120.898 120.200 -0.243 0.000 2.204 393 E HA -0.221 4.125 4.350 -0.007 0.000 0.195 393 E C 1.809 178.356 176.600 -0.088 0.000 0.990 393 E CA 1.809 58.164 56.400 -0.074 0.000 0.821 393 E CB -1.155 28.630 29.700 0.140 0.000 0.750 393 E HN 0.558 nan 8.360 nan 0.000 0.477 394 T N -1.702 112.792 114.554 -0.100 0.000 3.055 394 T HA 0.059 4.405 4.350 -0.007 0.000 0.265 394 T C 1.585 176.230 174.700 -0.092 0.000 1.111 394 T CA 0.672 62.728 62.100 -0.073 0.000 1.118 394 T CB -0.203 68.631 68.868 -0.056 0.000 0.909 394 T HN 0.224 nan 8.240 nan 0.000 0.501 395 L N -0.389 120.742 121.223 -0.153 0.000 2.664 395 L HA 0.354 4.690 4.340 -0.007 0.000 0.233 395 L C 2.107 178.888 176.870 -0.148 0.000 1.113 395 L CA -0.224 54.530 54.840 -0.143 0.000 0.896 395 L CB -0.021 41.925 42.059 -0.189 0.000 1.163 395 L HN 0.140 nan 8.230 nan 0.000 0.497 396 I N 0.528 120.993 120.570 -0.176 0.000 2.226 396 I HA -0.277 3.889 4.170 -0.007 0.000 0.245 396 I C 2.709 178.801 176.117 -0.043 0.000 1.100 396 I CA 1.441 62.655 61.300 -0.144 0.000 1.374 396 I CB -0.777 37.162 38.000 -0.102 0.000 1.057 396 I HN 0.402 nan 8.210 nan 0.000 0.413 397 R N 1.037 121.524 120.500 -0.021 0.000 2.081 397 R HA -0.197 4.139 4.340 -0.007 0.000 0.235 397 R C 1.691 178.002 176.300 0.018 0.000 1.131 397 R CA 1.870 57.977 56.100 0.012 0.000 0.960 397 R CB -0.213 30.093 30.300 0.010 0.000 0.856 397 R HN 0.280 nan 8.270 nan 0.000 0.436 398 D N 0.619 121.022 120.400 0.006 0.000 2.117 398 D HA -0.173 4.463 4.640 -0.007 0.000 0.197 398 D C 2.034 178.366 176.300 0.054 0.000 0.987 398 D CA 1.520 55.535 54.000 0.025 0.000 0.829 398 D CB -0.226 40.584 40.800 0.016 0.000 0.961 398 D HN 0.324 nan 8.370 nan 0.000 0.460 399 M N -0.255 119.376 119.600 0.051 0.000 2.117 399 M HA -0.137 4.339 4.480 -0.007 0.000 0.262 399 M C 2.125 178.502 176.300 0.128 0.000 1.065 399 M CA 0.864 56.240 55.300 0.126 0.000 1.114 399 M CB -0.204 32.412 32.600 0.027 0.000 1.361 399 M HN 0.036 nan 8.290 nan 0.000 0.408 400 L N 0.577 121.853 121.223 0.087 0.000 2.093 400 L HA -0.086 4.250 4.340 -0.007 0.000 0.208 400 L C 1.806 178.732 176.870 0.093 0.000 1.085 400 L CA 1.729 56.633 54.840 0.106 0.000 0.755 400 L CB -0.360 41.765 42.059 0.110 0.000 0.904 400 L HN 0.262 nan 8.230 nan 0.000 0.435 401 L N -1.105 120.162 121.223 0.073 0.000 2.627 401 L HA 0.063 4.399 4.340 -0.007 0.000 0.233 401 L C 1.197 178.103 176.870 0.060 0.000 1.144 401 L CA -0.291 54.584 54.840 0.058 0.000 0.892 401 L CB -0.472 41.613 42.059 0.043 0.000 1.039 401 L HN 0.184 nan 8.230 nan 0.000 0.442 402 S N -0.727 115.018 115.700 0.076 0.000 2.430 402 S HA 0.576 5.042 4.470 -0.007 0.000 0.246 402 S C 1.175 175.810 174.600 0.059 0.000 1.155 402 S CA 0.184 58.422 58.200 0.063 0.000 1.054 402 S CB 0.789 64.037 63.200 0.079 0.000 1.154 402 S HN 0.344 nan 8.310 nan 0.000 0.482 403 G N 0.094 108.918 108.800 0.040 0.000 2.132 403 G HA2 -0.178 3.778 3.960 -0.007 0.000 0.234 403 G HA3 -0.178 3.778 3.960 -0.007 0.000 0.234 403 G C 0.236 175.162 174.900 0.042 0.000 0.989 403 G CA 0.344 45.471 45.100 0.045 0.000 0.676 403 G HN 1.261 nan 8.290 nan 0.000 0.522 404 S N -1.792 113.931 115.700 0.038 0.000 3.598 404 S HA -0.160 4.306 4.470 -0.007 0.000 0.633 404 S C 0.857 175.492 174.600 0.058 0.000 2.409 404 S CA 0.532 58.757 58.200 0.041 0.000 2.818 404 S CB -1.457 61.758 63.200 0.025 0.000 0.322 404 S HN 2.057 nan 8.310 nan 0.000 1.609 405 S N 0.850 116.586 115.700 0.059 0.000 3.188 405 S HA -0.117 4.349 4.470 -0.007 0.000 0.386 405 S C 0.791 175.471 174.600 0.133 0.000 1.172 405 S CA 0.797 59.049 58.200 0.086 0.000 0.925 405 S CB -0.307 62.928 63.200 0.059 0.000 0.620 405 S HN 0.710 nan 8.310 nan 0.000 0.450 406 F N 3.963 123.915 119.950 0.003 0.000 2.102 406 F HA -0.085 4.443 4.527 0.002 0.000 0.298 406 F C 1.479 177.278 175.800 -0.001 0.000 1.105 406 F CA 1.284 59.285 58.000 0.002 0.000 1.239 406 F CB -0.240 38.761 39.000 0.002 0.000 0.991 406 F HN 0.519 nan 8.300 nan 0.000 0.474 407 N N 0.000 118.733 118.700 0.056 0.000 1.763 407 N HA 0.000 4.736 4.740 -0.007 0.000 0.220 407 N CA 0.000 53.028 53.050 -0.037 0.000 0.885 407 N CB 0.000 38.502 38.487 0.025 0.000 1.341 407 N HN 0.000 nan 8.380 nan 0.000 0.667