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 3g42_1_A DATA FIRST_RESID 221 DATA SEQUENCE MKNTcKLLVV ADHRFYRYMG RGEESTTTNY LIELIDRVDD IYRNTAWDNA DATA SEQUENCE GFKGYGIQIE QIRILKSPQE VKPGEKHYNM AKSYPNEEKD AWDVKMLLEQ DATA SEQUENCE FSFDIAEEAS KVcLAHLFTY QDFDMGTLGL AYVGSPRANS HGGVcPKAYY DATA SEQUENCE SPVGKKNIYL NSGLTSTKNY GKTILTKEAD LVTTHELGHN FGAEHDPDGL DATA SEQUENCE AEcAPNEDQG GKYVMYPIAV SGDHENNKMF SQcSKQSIYK TIESKAQEcF DATA SEQUENCE QERS 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 221 M HA 0.000 nan 4.480 nan 0.000 0.227 221 M C 0.000 176.296 176.300 -0.007 0.000 1.140 221 M CA 0.000 55.289 55.300 -0.019 0.000 0.988 221 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 222 K N 2.085 122.500 120.400 0.026 0.000 2.606 222 K HA 0.347 4.667 4.320 -0.000 0.000 0.196 222 K C -0.435 176.265 176.600 0.166 0.000 1.048 222 K CA -0.082 56.261 56.287 0.094 0.000 1.017 222 K CB -0.237 32.335 32.500 0.121 0.000 1.413 222 K HN 0.537 nan 8.250 nan 0.000 0.568 223 N N -0.699 118.013 118.700 0.020 0.000 2.238 223 N HA 0.046 4.786 4.740 -0.000 0.000 0.235 223 N C -0.737 174.806 175.510 0.056 0.000 1.209 223 N CA -0.529 52.436 53.050 -0.142 0.000 0.879 223 N CB 0.963 38.959 38.487 -0.819 0.000 1.136 223 N HN -0.061 nan 8.380 nan 0.000 0.517 224 T N 0.686 115.239 114.554 -0.002 0.000 2.841 224 T HA 0.228 4.578 4.350 -0.000 0.000 0.285 224 T C -1.057 173.329 174.700 -0.523 0.000 0.991 224 T CA -0.541 61.437 62.100 -0.203 0.000 0.966 224 T CB 1.799 70.600 68.868 -0.111 0.000 0.962 224 T HN 0.244 nan 8.240 nan 0.000 0.438 225 c N 6.350 124.487 118.600 -0.772 0.000 2.227 225 c HA 0.401 4.971 4.570 -0.000 0.000 0.333 225 c C 0.317 174.226 174.090 -0.301 0.000 1.145 225 c CA -1.058 54.805 56.329 -0.777 0.000 1.643 225 c CB -1.545 40.452 42.510 -0.856 0.000 2.185 225 c HN 0.636 nan 8.230 nan 0.000 0.497 226 K N 5.764 126.044 120.400 -0.200 0.000 2.382 226 K HA 0.406 4.726 4.320 -0.000 0.000 0.275 226 K C -0.340 176.222 176.600 -0.063 0.000 1.009 226 K CA 0.231 56.458 56.287 -0.100 0.000 0.970 226 K CB 0.596 33.055 32.500 -0.069 0.000 0.934 226 K HN 0.709 nan 8.250 nan 0.000 0.479 227 L N 2.238 123.447 121.223 -0.024 0.000 2.342 227 L HA 0.452 4.792 4.340 -0.000 0.000 0.271 227 L C -0.425 176.475 176.870 0.049 0.000 1.008 227 L CA -1.467 53.386 54.840 0.022 0.000 0.818 227 L CB 1.336 43.422 42.059 0.047 0.000 1.296 227 L HN 0.323 nan 8.230 nan 0.000 0.427 228 L N 2.903 124.174 121.223 0.081 0.000 2.280 228 L HA 0.570 4.910 4.340 -0.000 0.000 0.287 228 L C -0.817 176.159 176.870 0.176 0.000 1.023 228 L CA -0.146 54.754 54.840 0.100 0.000 0.819 228 L CB 1.495 43.602 42.059 0.080 0.000 1.212 228 L HN 0.278 nan 8.230 nan 0.000 0.420 229 V N 6.074 126.094 119.914 0.176 0.000 2.398 229 V HA 0.583 4.703 4.120 -0.000 0.000 0.286 229 V C -0.364 175.863 176.094 0.221 0.000 1.026 229 V CA -0.563 61.883 62.300 0.244 0.000 0.868 229 V CB 1.800 33.740 31.823 0.196 0.000 0.982 229 V HN 0.562 nan 8.190 nan 0.000 0.443 230 V N 3.995 124.063 119.914 0.256 0.000 2.531 230 V HA 0.808 4.928 4.120 -0.000 0.000 0.301 230 V C 0.129 176.323 176.094 0.166 0.000 1.034 230 V CA -0.555 61.878 62.300 0.222 0.000 0.865 230 V CB 1.895 33.910 31.823 0.319 0.000 0.995 230 V HN 0.964 nan 8.190 nan 0.000 0.424 231 A N 3.600 126.506 122.820 0.142 0.000 2.303 231 A HA 0.767 5.087 4.320 -0.000 0.000 0.320 231 A C -0.288 177.425 177.584 0.215 0.000 1.192 231 A CA -0.655 51.446 52.037 0.105 0.000 0.821 231 A CB 0.745 19.784 19.000 0.066 0.000 1.188 231 A HN 0.895 nan 8.150 nan 0.000 0.492 232 D N 1.208 121.754 120.400 0.242 0.000 2.447 232 D HA 0.016 4.656 4.640 -0.000 0.000 0.265 232 D C 1.268 177.720 176.300 0.252 0.000 1.250 232 D CA 0.107 54.252 54.000 0.242 0.000 1.046 232 D CB 0.023 40.937 40.800 0.191 0.000 1.095 232 D HN 0.688 nan 8.370 nan 0.000 0.555 233 H N -0.397 118.799 119.070 0.210 0.000 2.456 233 H HA -0.002 4.554 4.556 -0.000 0.000 0.296 233 H C 1.447 176.942 175.328 0.278 0.000 1.079 233 H CA 0.936 57.115 56.048 0.219 0.000 1.322 233 H CB -0.130 29.720 29.762 0.145 0.000 1.388 233 H HN 0.347 nan 8.280 nan 0.000 0.538 234 R N -0.198 120.169 120.500 -0.221 0.000 2.066 234 R HA -0.074 4.266 4.340 -0.000 0.000 0.232 234 R C 2.316 178.749 176.300 0.222 0.000 1.131 234 R CA 1.410 57.558 56.100 0.080 0.000 0.955 234 R CB -0.560 29.789 30.300 0.082 0.000 0.851 234 R HN 0.237 nan 8.270 nan 0.000 0.432 235 F N 0.831 120.859 119.950 0.130 0.000 2.171 235 F HA -0.253 4.274 4.527 -0.000 0.000 0.300 235 F C 2.265 178.095 175.800 0.051 0.000 1.090 235 F CA 1.217 59.287 58.000 0.117 0.000 1.293 235 F CB -0.318 38.787 39.000 0.176 0.000 1.013 235 F HN -0.020 nan 8.300 nan 0.000 0.486 236 Y N 1.093 121.502 120.300 0.182 0.000 2.114 236 Y HA -0.246 4.304 4.550 -0.000 0.000 0.284 236 Y C 2.821 178.643 175.900 -0.129 0.000 1.143 236 Y CA 2.441 60.583 58.100 0.070 0.000 1.135 236 Y CB -0.776 37.747 38.460 0.104 0.000 0.980 236 Y HN 0.060 nan 8.280 nan 0.000 0.499 237 R N -1.295 119.086 120.500 -0.199 0.000 2.062 237 R HA -0.190 4.150 4.340 -0.000 0.000 0.231 237 R C 2.045 177.899 176.300 -0.743 0.000 1.136 237 R CA 2.121 57.898 56.100 -0.539 0.000 0.948 237 R CB -0.722 29.234 30.300 -0.575 0.000 0.845 237 R HN 0.471 nan 8.270 nan 0.000 0.430 238 Y N -0.861 119.165 120.300 -0.457 0.000 2.314 238 Y HA 0.014 4.564 4.550 -0.000 0.000 0.294 238 Y C 2.296 177.713 175.900 -0.805 0.000 1.119 238 Y CA 0.492 58.167 58.100 -0.708 0.000 1.179 238 Y CB 0.193 37.941 38.460 -1.187 0.000 1.025 238 Y HN 0.040 nan 8.280 nan 0.000 0.541 239 M N -1.440 117.684 119.600 -0.794 0.000 2.552 239 M HA 0.199 4.679 4.480 -0.000 0.000 0.264 239 M C 2.072 177.956 176.300 -0.693 0.000 1.159 239 M CA 0.975 55.719 55.300 -0.928 0.000 1.176 239 M CB -1.040 30.531 32.600 -1.715 0.000 1.327 239 M HN 0.267 nan 8.290 nan 0.000 0.481 240 G N -0.785 107.683 108.800 -0.554 0.000 3.042 240 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.212 240 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.212 240 G C 0.686 175.353 174.900 -0.388 0.000 1.166 240 G CA -0.143 44.743 45.100 -0.355 0.000 0.767 240 G HN 0.338 nan 8.290 nan 0.000 0.546 241 R N -1.061 119.176 120.500 -0.439 0.000 3.776 241 R HA -0.180 4.160 4.340 -0.000 0.000 0.312 241 R C 1.490 177.519 176.300 -0.452 0.000 1.181 241 R CA 0.991 56.864 56.100 -0.379 0.000 0.836 241 R CB -2.135 28.015 30.300 -0.250 0.000 1.324 241 R HN 1.334 nan 8.270 nan 0.000 0.501 242 G N -0.175 108.167 108.800 -0.764 0.000 2.168 242 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.257 242 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.257 242 G C -0.133 174.339 174.900 -0.713 0.000 0.997 242 G CA 0.891 45.408 45.100 -0.971 0.000 0.708 242 G HN 0.506 nan 8.290 nan 0.000 0.520 243 E N -0.645 119.222 120.200 -0.556 0.000 2.158 243 E HA 0.421 4.771 4.350 -0.000 0.000 0.271 243 E C 0.865 177.518 176.600 0.088 0.000 0.911 243 E CA -0.386 55.938 56.400 -0.127 0.000 0.767 243 E CB 1.667 31.310 29.700 -0.095 0.000 1.120 243 E HN 0.336 nan 8.360 nan 0.000 0.405 244 E N 2.358 122.736 120.200 0.297 0.000 2.072 244 E HA -0.200 4.150 4.350 -0.000 0.000 0.191 244 E C 1.615 178.316 176.600 0.169 0.000 0.985 244 E CA 1.764 58.352 56.400 0.313 0.000 0.801 244 E CB 0.197 30.018 29.700 0.203 0.000 0.750 244 E HN 0.539 nan 8.360 nan 0.000 0.452 245 S N -0.129 115.635 115.700 0.107 0.000 2.351 245 S HA -0.205 4.265 4.470 -0.000 0.000 0.220 245 S C 2.161 176.806 174.600 0.074 0.000 1.035 245 S CA 1.792 60.036 58.200 0.074 0.000 1.031 245 S CB -1.094 62.135 63.200 0.048 0.000 0.928 245 S HN 0.251 nan 8.310 nan 0.000 0.433 246 T N 2.279 116.863 114.554 0.051 0.000 2.652 246 T HA -0.105 4.245 4.350 -0.000 0.000 0.267 246 T C 2.082 176.842 174.700 0.099 0.000 1.039 246 T CA 2.065 64.191 62.100 0.043 0.000 1.153 246 T CB -1.208 67.641 68.868 -0.032 0.000 0.863 246 T HN 0.628 nan 8.240 nan 0.000 0.428 247 T N 1.845 116.466 114.554 0.112 0.000 2.684 247 T HA -0.137 4.213 4.350 -0.000 0.000 0.267 247 T C 2.296 177.143 174.700 0.246 0.000 1.036 247 T CA 1.773 64.011 62.100 0.230 0.000 1.148 247 T CB -0.866 68.203 68.868 0.335 0.000 0.863 247 T HN 0.400 nan 8.240 nan 0.000 0.436 248 T N 2.694 117.352 114.554 0.173 0.000 2.652 248 T HA -0.132 4.218 4.350 -0.000 0.000 0.267 248 T C 2.052 176.808 174.700 0.093 0.000 1.039 248 T CA 1.215 63.384 62.100 0.114 0.000 1.153 248 T CB -0.453 68.469 68.868 0.091 0.000 0.863 248 T HN 0.320 nan 8.240 nan 0.000 0.428 249 N N 0.292 119.051 118.700 0.099 0.000 2.166 249 N HA -0.079 4.661 4.740 -0.000 0.000 0.186 249 N C 1.556 177.114 175.510 0.081 0.000 1.019 249 N CA 0.922 54.016 53.050 0.072 0.000 0.856 249 N CB -0.503 38.024 38.487 0.066 0.000 0.993 249 N HN 0.492 nan 8.380 nan 0.000 0.426 250 Y N 1.667 121.984 120.300 0.027 0.000 2.145 250 Y HA -0.082 4.468 4.550 -0.000 0.000 0.286 250 Y C 2.193 178.082 175.900 -0.017 0.000 1.145 250 Y CA 1.350 59.472 58.100 0.036 0.000 1.148 250 Y CB -0.285 38.237 38.460 0.102 0.000 0.981 250 Y HN -0.046 nan 8.280 nan 0.000 0.507 251 L N -0.575 120.694 121.223 0.077 0.000 2.027 251 L HA -0.223 4.117 4.340 -0.000 0.000 0.206 251 L C 2.418 179.187 176.870 -0.167 0.000 1.074 251 L CA 1.335 56.057 54.840 -0.197 0.000 0.745 251 L CB -0.620 41.273 42.059 -0.277 0.000 0.898 251 L HN 0.249 nan 8.230 nan 0.000 0.433 252 I N -0.157 120.365 120.570 -0.080 0.000 2.163 252 I HA -0.299 3.871 4.170 -0.000 0.000 0.243 252 I C 2.550 178.621 176.117 -0.078 0.000 1.085 252 I CA 1.489 62.755 61.300 -0.058 0.000 1.347 252 I CB -0.260 37.727 38.000 -0.022 0.000 1.044 252 I HN 0.334 nan 8.210 nan 0.000 0.408 253 E N 0.572 120.708 120.200 -0.108 0.000 2.072 253 E HA -0.234 4.116 4.350 -0.000 0.000 0.191 253 E C 2.264 178.771 176.600 -0.155 0.000 0.985 253 E CA 1.036 57.361 56.400 -0.125 0.000 0.801 253 E CB -0.107 29.506 29.700 -0.145 0.000 0.750 253 E HN 0.451 nan 8.360 nan 0.000 0.452 254 L N 1.125 122.202 121.223 -0.244 0.000 2.017 254 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 254 L C 2.227 179.057 176.870 -0.065 0.000 1.073 254 L CA 1.079 55.806 54.840 -0.188 0.000 0.745 254 L CB -0.124 41.793 42.059 -0.236 0.000 0.894 254 L HN 0.122 nan 8.230 nan 0.000 0.432 255 I N 0.357 120.891 120.570 -0.061 0.000 2.264 255 I HA -0.313 3.857 4.170 -0.000 0.000 0.248 255 I C 2.220 178.331 176.117 -0.010 0.000 1.111 255 I CA 1.879 63.171 61.300 -0.013 0.000 1.382 255 I CB -1.427 36.564 38.000 -0.014 0.000 1.060 255 I HN 0.477 nan 8.210 nan 0.000 0.418 256 D N 0.711 121.096 120.400 -0.024 0.000 2.144 256 D HA -0.176 4.464 4.640 -0.000 0.000 0.199 256 D C 2.361 178.664 176.300 0.006 0.000 0.984 256 D CA 1.224 55.218 54.000 -0.010 0.000 0.834 256 D CB 0.107 40.895 40.800 -0.020 0.000 0.955 256 D HN 0.182 nan 8.370 nan 0.000 0.465 257 R N -0.269 120.228 120.500 -0.005 0.000 2.092 257 R HA -0.034 4.306 4.340 -0.000 0.000 0.231 257 R C 2.388 178.718 176.300 0.051 0.000 1.119 257 R CA 0.919 57.026 56.100 0.010 0.000 0.970 257 R CB -0.291 30.001 30.300 -0.012 0.000 0.864 257 R HN 0.173 nan 8.270 nan 0.000 0.440 258 V N 1.463 121.417 119.914 0.067 0.000 2.427 258 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 258 V C 1.873 178.092 176.094 0.209 0.000 1.051 258 V CA 2.063 64.447 62.300 0.140 0.000 1.048 258 V CB -0.472 31.422 31.823 0.118 0.000 0.666 258 V HN 0.299 nan 8.190 nan 0.000 0.456 259 D N 0.144 120.611 120.400 0.111 0.000 2.144 259 D HA -0.204 4.436 4.640 -0.000 0.000 0.199 259 D C 1.759 178.156 176.300 0.162 0.000 0.984 259 D CA 1.329 55.401 54.000 0.119 0.000 0.834 259 D CB -0.132 40.695 40.800 0.046 0.000 0.955 259 D HN 0.397 nan 8.370 nan 0.000 0.465 260 D N -0.229 120.237 120.400 0.109 0.000 2.123 260 D HA -0.133 4.507 4.640 -0.000 0.000 0.196 260 D C 2.248 178.606 176.300 0.096 0.000 0.992 260 D CA 0.665 54.715 54.000 0.082 0.000 0.833 260 D CB -0.204 40.623 40.800 0.045 0.000 0.954 260 D HN 0.396 nan 8.370 nan 0.000 0.455 261 I N -0.135 120.507 120.570 0.121 0.000 2.202 261 I HA -0.292 3.878 4.170 -0.000 0.000 0.242 261 I C 2.186 178.365 176.117 0.105 0.000 1.091 261 I CA 0.982 62.326 61.300 0.073 0.000 1.368 261 I CB -0.258 37.763 38.000 0.034 0.000 1.058 261 I HN -0.019 nan 8.210 nan 0.000 0.410 262 Y N 0.939 121.332 120.300 0.154 0.000 2.133 262 Y HA -0.159 4.390 4.550 -0.000 0.000 0.287 262 Y C 2.756 178.777 175.900 0.201 0.000 1.134 262 Y CA 1.230 59.478 58.100 0.248 0.000 1.133 262 Y CB -0.374 38.202 38.460 0.194 0.000 0.987 262 Y HN -0.015 nan 8.280 nan 0.000 0.502 263 R N 0.221 120.903 120.500 0.303 0.000 2.105 263 R HA -0.130 4.210 4.340 -0.000 0.000 0.239 263 R C 1.130 177.488 176.300 0.096 0.000 1.135 263 R CA 1.212 57.431 56.100 0.198 0.000 0.967 263 R CB -0.814 29.562 30.300 0.126 0.000 0.861 263 R HN 0.432 nan 8.270 nan 0.000 0.442 264 N N 0.265 118.990 118.700 0.041 0.000 2.398 264 N HA -0.012 4.728 4.740 -0.000 0.000 0.188 264 N C -0.166 175.277 175.510 -0.111 0.000 1.122 264 N CA 0.301 53.339 53.050 -0.021 0.000 0.866 264 N CB 0.406 38.886 38.487 -0.013 0.000 0.970 264 N HN 0.037 nan 8.380 nan 0.000 0.462 265 T N 1.012 115.431 114.554 -0.225 0.000 2.794 265 T HA 0.394 4.744 4.350 -0.000 0.000 0.296 265 T C 0.228 174.545 174.700 -0.638 0.000 0.949 265 T CA -0.471 61.316 62.100 -0.521 0.000 1.101 265 T CB 1.382 69.661 68.868 -0.982 0.000 0.905 265 T HN 0.077 nan 8.240 nan 0.000 0.516 266 A N 3.432 125.996 122.820 -0.428 0.000 2.621 266 A HA 0.338 4.658 4.320 -0.000 0.000 0.329 266 A C 0.774 178.237 177.584 -0.202 0.000 1.458 266 A CA -0.816 51.090 52.037 -0.218 0.000 1.052 266 A CB -0.366 18.586 19.000 -0.080 0.000 1.142 266 A HN 1.123 nan 8.150 nan 0.000 0.523 267 W N 1.125 122.539 121.300 0.189 0.000 2.341 267 W HA -0.180 4.480 4.660 -0.000 0.000 0.283 267 W C 1.176 177.702 176.519 0.010 0.000 1.215 267 W CA 1.286 58.737 57.345 0.176 0.000 1.211 267 W CB 0.164 29.875 29.460 0.419 0.000 1.131 267 W HN 0.810 nan 8.180 nan 0.000 0.552 268 D N -1.584 118.898 120.400 0.137 0.000 2.462 268 D HA -0.012 4.628 4.640 -0.000 0.000 0.221 268 D C 0.393 176.654 176.300 -0.066 0.000 1.173 268 D CA 0.040 53.947 54.000 -0.155 0.000 0.831 268 D CB -1.068 39.557 40.800 -0.292 0.000 1.001 268 D HN 0.042 nan 8.370 nan 0.000 0.499 269 N N -0.379 118.305 118.700 -0.027 0.000 2.732 269 N HA -0.239 4.501 4.740 -0.000 0.000 0.250 269 N C 0.503 176.007 175.510 -0.011 0.000 1.097 269 N CA 1.248 54.278 53.050 -0.034 0.000 0.812 269 N CB -1.023 37.437 38.487 -0.045 0.000 1.148 269 N HN 0.586 nan 8.380 nan 0.000 0.572 270 A N -0.406 122.426 122.820 0.020 0.000 2.290 270 A HA 0.721 5.041 4.320 -0.000 0.000 0.204 270 A C 1.597 179.228 177.584 0.078 0.000 2.001 270 A CA 0.744 52.804 52.037 0.038 0.000 1.643 270 A CB -0.475 18.544 19.000 0.032 0.000 1.293 270 A HN 0.190 nan 8.150 nan 0.000 0.474 271 G N -1.429 107.449 108.800 0.130 0.000 3.044 271 G HA2 0.300 4.260 3.960 -0.000 0.000 0.223 271 G HA3 0.300 4.260 3.960 -0.000 0.000 0.223 271 G C -0.076 174.975 174.900 0.253 0.000 1.123 271 G CA -0.018 45.176 45.100 0.156 0.000 0.765 271 G HN 0.261 nan 8.290 nan 0.000 0.546 272 F N 3.461 123.525 119.950 0.190 0.000 2.651 272 F HA 0.374 4.901 4.527 -0.000 0.000 0.347 272 F C 0.934 176.990 175.800 0.427 0.000 1.284 272 F CA -0.636 57.574 58.000 0.349 0.000 1.175 272 F CB -0.309 38.935 39.000 0.407 0.000 1.542 272 F HN 0.120 nan 8.300 nan 0.000 0.661 273 K N 0.921 121.451 120.400 0.216 0.000 2.283 273 K HA 0.821 5.141 4.320 -0.000 0.000 0.257 273 K C 0.486 177.184 176.600 0.164 0.000 1.066 273 K CA -0.715 55.699 56.287 0.212 0.000 0.891 273 K CB 1.263 33.812 32.500 0.082 0.000 1.438 273 K HN 0.233 nan 8.250 nan 0.000 0.464 274 G N -0.731 108.157 108.800 0.148 0.000 2.157 274 G HA2 -0.244 3.715 3.960 -0.000 0.000 0.248 274 G HA3 -0.244 3.715 3.960 -0.000 0.000 0.248 274 G C -0.911 174.003 174.900 0.023 0.000 0.979 274 G CA 0.266 45.389 45.100 0.039 0.000 0.650 274 G HN 0.422 nan 8.290 nan 0.000 0.529 275 Y N 0.719 121.168 120.300 0.248 0.000 2.313 275 Y HA 0.557 5.107 4.550 -0.000 0.000 0.332 275 Y C 1.120 177.261 175.900 0.401 0.000 1.071 275 Y CA 0.766 59.073 58.100 0.344 0.000 1.169 275 Y CB 1.766 40.505 38.460 0.466 0.000 1.192 275 Y HN 0.390 nan 8.280 nan 0.000 0.487 276 G N 2.361 111.379 108.800 0.364 0.000 2.871 276 G HA2 0.645 4.605 3.960 -0.000 0.000 0.282 276 G HA3 0.645 4.605 3.960 -0.000 0.000 0.282 276 G C -1.403 173.532 174.900 0.059 0.000 1.212 276 G CA -0.837 44.407 45.100 0.240 0.000 0.812 276 G HN 0.652 nan 8.290 nan 0.000 0.547 277 I N -2.755 117.794 120.570 -0.036 0.000 2.934 277 I HA 0.882 5.052 4.170 -0.000 0.000 0.306 277 I C -1.228 174.854 176.117 -0.059 0.000 1.110 277 I CA -1.005 60.243 61.300 -0.086 0.000 1.019 277 I CB 2.533 40.447 38.000 -0.143 0.000 1.227 277 I HN 0.584 nan 8.210 nan 0.000 0.434 278 Q N 3.065 122.828 119.800 -0.061 0.000 2.352 278 Q HA 0.517 4.857 4.340 -0.000 0.000 0.270 278 Q C -1.752 174.231 176.000 -0.028 0.000 1.006 278 Q CA -0.673 55.107 55.803 -0.038 0.000 0.880 278 Q CB 3.049 31.764 28.738 -0.039 0.000 1.392 278 Q HN 0.752 nan 8.270 nan 0.000 0.401 279 I N 3.222 123.786 120.570 -0.011 0.000 2.517 279 I HA -0.023 4.147 4.170 -0.000 0.000 0.285 279 I C 1.098 177.216 176.117 0.002 0.000 1.106 279 I CA 0.436 61.739 61.300 0.006 0.000 1.402 279 I CB 0.960 38.968 38.000 0.013 0.000 1.399 279 I HN 0.809 nan 8.210 nan 0.000 0.535 280 E N 5.289 125.492 120.200 0.005 0.000 2.102 280 E HA -0.005 4.345 4.350 -0.000 0.000 0.190 280 E C 0.390 176.997 176.600 0.012 0.000 0.971 280 E CA 0.725 57.125 56.400 0.000 0.000 0.821 280 E CB 0.453 30.149 29.700 -0.008 0.000 0.777 280 E HN 0.665 nan 8.360 nan 0.000 0.460 281 Q N 0.005 119.820 119.800 0.026 0.000 2.309 281 Q HA 0.443 4.783 4.340 -0.000 0.000 0.273 281 Q C -1.666 174.368 176.000 0.056 0.000 1.040 281 Q CA -0.566 55.259 55.803 0.036 0.000 0.834 281 Q CB 1.561 30.319 28.738 0.033 0.000 1.345 281 Q HN 0.185 nan 8.270 nan 0.000 0.414 282 I N 3.135 123.738 120.570 0.054 0.000 2.433 282 I HA 0.549 4.719 4.170 -0.000 0.000 0.292 282 I C -0.474 175.688 176.117 0.075 0.000 1.001 282 I CA -0.822 60.518 61.300 0.067 0.000 1.119 282 I CB 1.586 39.616 38.000 0.049 0.000 1.289 282 I HN 0.383 nan 8.210 nan 0.000 0.438 283 R N 6.850 127.410 120.500 0.100 0.000 2.451 283 R HA 0.539 4.879 4.340 -0.000 0.000 0.307 283 R C -1.230 175.136 176.300 0.110 0.000 0.965 283 R CA -0.874 55.288 56.100 0.105 0.000 0.865 283 R CB 2.310 32.692 30.300 0.137 0.000 1.174 283 R HN 0.445 nan 8.270 nan 0.000 0.455 284 I N 5.439 126.053 120.570 0.073 0.000 2.328 284 I HA 0.246 4.416 4.170 -0.000 0.000 0.287 284 I C 0.422 176.524 176.117 -0.024 0.000 1.012 284 I CA -0.655 60.677 61.300 0.054 0.000 1.195 284 I CB 1.204 39.234 38.000 0.049 0.000 1.350 284 I HN 0.453 nan 8.210 nan 0.000 0.464 285 L N 7.158 128.393 121.223 0.021 0.000 2.375 285 L HA 0.269 4.609 4.340 -0.000 0.000 0.276 285 L C 1.531 178.323 176.870 -0.130 0.000 1.162 285 L CA -0.390 54.446 54.840 -0.007 0.000 0.991 285 L CB -0.091 42.031 42.059 0.105 0.000 1.315 285 L HN 0.553 nan 8.230 nan 0.000 0.431 286 K N 0.860 121.020 120.400 -0.400 0.000 2.127 286 K HA -0.149 4.171 4.320 -0.000 0.000 0.208 286 K C 0.959 177.433 176.600 -0.210 0.000 1.047 286 K CA 1.498 57.321 56.287 -0.773 0.000 0.927 286 K CB -0.029 32.072 32.500 -0.665 0.000 0.716 286 K HN 0.684 nan 8.250 nan 0.000 0.450 287 S N -0.246 115.405 115.700 -0.083 0.000 2.634 287 S HA 0.447 4.917 4.470 -0.000 0.000 0.296 287 S C -2.817 171.717 174.600 -0.110 0.000 1.104 287 S CA -1.887 56.293 58.200 -0.033 0.000 0.920 287 S CB 2.364 65.532 63.200 -0.054 0.000 1.111 287 S HN -0.177 nan 8.310 nan 0.000 0.493 288 P HA 0.112 nan 4.420 nan 0.000 0.272 288 P C -0.988 176.187 177.300 -0.209 0.000 1.248 288 P CA -0.128 62.637 63.100 -0.559 0.000 0.799 288 P CB 0.246 31.515 31.700 -0.719 0.000 0.997 289 Q N 0.693 120.412 119.800 -0.135 0.000 2.331 289 Q HA 0.177 4.517 4.340 -0.000 0.000 0.257 289 Q C -0.813 175.117 176.000 -0.116 0.000 0.957 289 Q CA -0.192 55.520 55.803 -0.151 0.000 0.923 289 Q CB 0.018 28.601 28.738 -0.259 0.000 1.212 289 Q HN 0.155 nan 8.270 nan 0.000 0.443 290 E N 2.254 122.389 120.200 -0.109 0.000 2.491 290 E HA 0.140 4.490 4.350 -0.000 0.000 0.250 290 E C -0.861 175.700 176.600 -0.065 0.000 1.061 290 E CA 0.233 56.590 56.400 -0.073 0.000 0.942 290 E CB 0.359 30.022 29.700 -0.062 0.000 0.957 290 E HN 0.413 nan 8.360 nan 0.000 0.480 291 V N 3.175 123.069 119.914 -0.033 0.000 3.096 291 V HA 0.471 4.591 4.120 -0.000 0.000 0.319 291 V C 0.277 176.365 176.094 -0.009 0.000 1.103 291 V CA -0.895 61.397 62.300 -0.013 0.000 1.016 291 V CB 2.000 33.837 31.823 0.022 0.000 1.090 291 V HN 0.664 nan 8.190 nan 0.000 0.449 292 K N 1.807 122.204 120.400 -0.005 0.000 2.393 292 K HA 0.638 4.958 4.320 -0.000 0.000 0.241 292 K C -2.307 174.288 176.600 -0.008 0.000 1.055 292 K CA -1.323 54.960 56.287 -0.006 0.000 0.951 292 K CB 0.635 33.132 32.500 -0.004 0.000 1.285 292 K HN 0.229 nan 8.250 nan 0.000 0.500 293 P HA -0.197 nan 4.420 nan 0.000 0.219 293 P C 0.932 178.219 177.300 -0.021 0.000 0.910 293 P CA 1.765 64.858 63.100 -0.011 0.000 1.033 293 P CB -0.508 31.188 31.700 -0.008 0.000 0.630 294 G N -0.573 108.213 108.800 -0.023 0.000 2.843 294 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.205 294 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.205 294 G C 0.140 175.003 174.900 -0.061 0.000 1.160 294 G CA 0.169 45.246 45.100 -0.038 0.000 0.819 294 G HN 0.538 nan 8.290 nan 0.000 0.516 295 E N -0.168 120.002 120.200 -0.050 0.000 2.212 295 E HA 0.632 4.982 4.350 -0.000 0.000 0.270 295 E C -0.439 176.128 176.600 -0.054 0.000 0.956 295 E CA -1.191 55.178 56.400 -0.052 0.000 0.825 295 E CB 1.274 30.969 29.700 -0.009 0.000 1.167 295 E HN 0.205 nan 8.360 nan 0.000 0.400 296 K N 1.354 121.724 120.400 -0.050 0.000 2.426 296 K HA 0.520 4.840 4.320 -0.000 0.000 0.251 296 K C -1.557 175.164 176.600 0.202 0.000 0.941 296 K CA -0.982 55.318 56.287 0.021 0.000 0.808 296 K CB 1.886 34.292 32.500 -0.157 0.000 1.265 296 K HN 0.696 nan 8.250 nan 0.000 0.432 297 H N 0.977 120.176 119.070 0.215 0.000 2.806 297 H HA 0.150 4.706 4.556 -0.000 0.000 0.367 297 H C 0.170 175.699 175.328 0.334 0.000 1.136 297 H CA -0.864 55.321 56.048 0.229 0.000 1.178 297 H CB 1.127 30.951 29.762 0.102 0.000 1.718 297 H HN 0.729 nan 8.280 nan 0.000 0.540 298 Y N 2.539 122.691 120.300 -0.246 0.000 2.384 298 Y HA -0.110 4.440 4.550 -0.000 0.000 0.289 298 Y C 0.975 176.928 175.900 0.088 0.000 1.152 298 Y CA 1.506 59.490 58.100 -0.193 0.000 1.258 298 Y CB -0.253 38.065 38.460 -0.236 0.000 0.979 298 Y HN 0.495 nan 8.280 nan 0.000 0.549 299 N N 1.012 119.562 118.700 -0.250 0.000 2.235 299 N HA 0.081 4.821 4.740 -0.000 0.000 0.209 299 N C -0.038 175.679 175.510 0.345 0.000 1.122 299 N CA -0.133 52.974 53.050 0.095 0.000 0.845 299 N CB -0.274 38.171 38.487 -0.071 0.000 1.004 299 N HN 0.543 nan 8.380 nan 0.000 0.499 300 M N -1.153 118.686 119.600 0.398 0.000 2.239 300 M HA 0.311 4.791 4.480 -0.000 0.000 0.348 300 M C 1.279 177.768 176.300 0.316 0.000 1.239 300 M CA -0.081 55.392 55.300 0.289 0.000 1.114 300 M CB 1.103 33.879 32.600 0.293 0.000 1.641 300 M HN -0.052 nan 8.290 nan 0.000 0.453 301 A N 4.357 127.235 122.820 0.098 0.000 1.915 301 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 301 A C 1.026 178.759 177.584 0.248 0.000 1.198 301 A CA 2.140 54.242 52.037 0.108 0.000 0.647 301 A CB -0.746 18.258 19.000 0.006 0.000 0.825 301 A HN 0.918 nan 8.150 nan 0.000 0.456 302 K N -0.370 120.132 120.400 0.170 0.000 2.106 302 K HA 0.589 4.909 4.320 -0.000 0.000 0.246 302 K C -0.645 176.001 176.600 0.077 0.000 0.987 302 K CA -0.465 55.892 56.287 0.117 0.000 0.904 302 K CB 1.042 33.568 32.500 0.044 0.000 1.071 302 K HN 0.076 nan 8.250 nan 0.000 0.453 303 S N 0.408 116.085 115.700 -0.038 0.000 2.616 303 S HA 0.221 4.691 4.470 -0.000 0.000 0.277 303 S C -1.216 173.067 174.600 -0.528 0.000 1.234 303 S CA -0.667 57.346 58.200 -0.312 0.000 1.028 303 S CB 0.224 63.370 63.200 -0.090 0.000 0.988 303 S HN 0.552 nan 8.310 nan 0.000 0.522 304 Y N 3.715 123.236 120.300 -1.299 0.000 2.391 304 Y HA 0.444 4.993 4.550 -0.000 0.000 0.341 304 Y C -2.236 173.377 175.900 -0.479 0.000 0.965 304 Y CA -2.268 55.281 58.100 -0.918 0.000 1.067 304 Y CB 1.949 39.629 38.460 -1.299 0.000 1.199 304 Y HN 0.395 nan 8.280 nan 0.000 0.450 305 P HA 0.019 nan 4.420 nan 0.000 0.222 305 P C -0.745 176.358 177.300 -0.327 0.000 1.157 305 P CA 0.775 63.365 63.100 -0.851 0.000 0.816 305 P CB 0.629 31.840 31.700 -0.816 0.000 0.813 306 N N 1.509 120.066 118.700 -0.239 0.000 2.521 306 N HA 0.033 4.773 4.740 -0.000 0.000 0.236 306 N C 1.257 176.706 175.510 -0.102 0.000 1.067 306 N CA -0.221 52.751 53.050 -0.131 0.000 0.939 306 N CB 0.302 38.733 38.487 -0.093 0.000 1.201 306 N HN 0.286 nan 8.380 nan 0.000 0.511 307 E N 1.967 122.119 120.200 -0.080 0.000 2.110 307 E HA -0.240 4.110 4.350 -0.000 0.000 0.193 307 E C 0.393 176.980 176.600 -0.021 0.000 0.988 307 E CA 0.954 57.325 56.400 -0.049 0.000 0.804 307 E CB -0.040 29.645 29.700 -0.025 0.000 0.745 307 E HN 0.418 nan 8.360 nan 0.000 0.458 308 E N 1.696 121.882 120.200 -0.024 0.000 2.187 308 E HA -0.191 4.159 4.350 -0.000 0.000 0.199 308 E C 1.816 178.406 176.600 -0.016 0.000 1.004 308 E CA 1.150 57.541 56.400 -0.015 0.000 0.813 308 E CB -0.265 29.425 29.700 -0.018 0.000 0.736 308 E HN 0.445 nan 8.360 nan 0.000 0.468 309 K N 0.398 120.784 120.400 -0.024 0.000 2.305 309 K HA -0.076 4.244 4.320 -0.000 0.000 0.199 309 K C 0.184 176.767 176.600 -0.027 0.000 1.047 309 K CA 0.545 56.815 56.287 -0.027 0.000 0.976 309 K CB 0.012 32.497 32.500 -0.024 0.000 0.765 309 K HN 0.013 nan 8.250 nan 0.000 0.474 310 D N 0.202 120.600 120.400 -0.004 0.000 2.737 310 D HA -0.202 4.438 4.640 -0.000 0.000 0.233 310 D C -1.292 175.016 176.300 0.013 0.000 1.155 310 D CA 0.881 54.896 54.000 0.026 0.000 0.667 310 D CB -0.602 40.210 40.800 0.020 0.000 1.060 310 D HN 0.366 nan 8.370 nan 0.000 0.427 311 A N 0.120 122.966 122.820 0.043 0.000 2.509 311 A HA 0.480 4.800 4.320 -0.000 0.000 0.282 311 A C -0.337 177.415 177.584 0.281 0.000 1.054 311 A CA -0.831 51.245 52.037 0.064 0.000 0.820 311 A CB 0.443 19.383 19.000 -0.101 0.000 1.333 311 A HN 0.182 nan 8.150 nan 0.000 0.409 312 W N 1.254 122.682 121.300 0.215 0.000 1.975 312 W HA 0.258 4.918 4.660 -0.000 0.000 0.359 312 W C 0.862 177.520 176.519 0.231 0.000 1.363 312 W CA 0.759 58.244 57.345 0.233 0.000 1.376 312 W CB 0.426 30.053 29.460 0.278 0.000 1.231 312 W HN 0.680 nan 8.180 nan 0.000 0.641 313 D N 0.858 121.507 120.400 0.414 0.000 2.339 313 D HA -0.032 4.608 4.640 -0.000 0.000 0.256 313 D C 1.052 177.435 176.300 0.139 0.000 1.214 313 D CA -0.060 54.054 54.000 0.190 0.000 0.877 313 D CB 1.658 42.521 40.800 0.105 0.000 1.111 313 D HN 0.275 nan 8.370 nan 0.000 0.478 314 V N 5.184 125.007 119.914 -0.152 0.000 2.380 314 V HA -0.255 3.865 4.120 -0.000 0.000 0.251 314 V C 2.420 178.347 176.094 -0.278 0.000 1.063 314 V CA 2.116 64.104 62.300 -0.519 0.000 1.055 314 V CB -0.333 30.937 31.823 -0.921 0.000 0.657 314 V HN 0.627 nan 8.190 nan 0.000 0.455 315 K N -1.129 119.178 120.400 -0.154 0.000 2.025 315 K HA -0.121 4.199 4.320 -0.000 0.000 0.207 315 K C 2.173 178.767 176.600 -0.011 0.000 1.049 315 K CA 1.936 58.160 56.287 -0.105 0.000 0.933 315 K CB -0.198 32.264 32.500 -0.065 0.000 0.714 315 K HN 0.471 nan 8.250 nan 0.000 0.438 316 M N 0.430 120.089 119.600 0.098 0.000 2.175 316 M HA -0.149 4.331 4.480 -0.000 0.000 0.264 316 M C 2.147 178.555 176.300 0.180 0.000 1.063 316 M CA 0.928 56.367 55.300 0.231 0.000 1.119 316 M CB -0.210 32.643 32.600 0.422 0.000 1.377 316 M HN 0.173 nan 8.290 nan 0.000 0.415 317 L N 0.662 121.919 121.223 0.057 0.000 2.056 317 L HA -0.139 4.201 4.340 -0.000 0.000 0.207 317 L C 2.132 178.851 176.870 -0.252 0.000 1.078 317 L CA 1.530 56.146 54.840 -0.373 0.000 0.749 317 L CB -0.660 41.155 42.059 -0.406 0.000 0.901 317 L HN 0.207 nan 8.230 nan 0.000 0.433 318 L N -0.408 120.719 121.223 -0.159 0.000 2.093 318 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 318 L C 2.333 179.238 176.870 0.059 0.000 1.085 318 L CA 1.688 56.474 54.840 -0.090 0.000 0.755 318 L CB -0.715 41.225 42.059 -0.197 0.000 0.904 318 L HN 0.402 nan 8.230 nan 0.000 0.435 319 E N -0.997 119.246 120.200 0.071 0.000 2.072 319 E HA -0.280 4.070 4.350 -0.000 0.000 0.191 319 E C 2.083 178.758 176.600 0.126 0.000 0.985 319 E CA 1.133 57.620 56.400 0.146 0.000 0.801 319 E CB -0.127 29.658 29.700 0.142 0.000 0.750 319 E HN 0.476 nan 8.360 nan 0.000 0.452 320 Q N 0.655 120.498 119.800 0.073 0.000 2.084 320 Q HA -0.192 4.147 4.340 -0.000 0.000 0.202 320 Q C 1.828 177.893 176.000 0.107 0.000 0.978 320 Q CA 1.386 57.237 55.803 0.079 0.000 0.844 320 Q CB -0.454 28.277 28.738 -0.013 0.000 0.898 320 Q HN 0.290 nan 8.270 nan 0.000 0.426 321 F N 0.254 120.080 119.950 -0.206 0.000 2.126 321 F HA -0.160 4.367 4.527 -0.000 0.000 0.299 321 F C 2.057 177.718 175.800 -0.232 0.000 1.096 321 F CA 1.873 59.582 58.000 -0.485 0.000 1.255 321 F CB -0.678 37.958 39.000 -0.607 0.000 0.997 321 F HN 0.040 nan 8.300 nan 0.000 0.479 322 S N 0.384 115.986 115.700 -0.164 0.000 2.368 322 S HA -0.202 4.267 4.470 -0.000 0.000 0.225 322 S C 1.837 176.380 174.600 -0.095 0.000 1.030 322 S CA 1.384 59.474 58.200 -0.182 0.000 0.999 322 S CB -0.947 62.273 63.200 0.033 0.000 0.844 322 S HN 0.541 nan 8.310 nan 0.000 0.459 323 F N 2.913 122.802 119.950 -0.102 0.000 2.075 323 F HA -0.138 4.389 4.527 -0.000 0.000 0.297 323 F C 1.786 177.564 175.800 -0.037 0.000 1.113 323 F CA 1.631 59.600 58.000 -0.052 0.000 1.218 323 F CB -0.427 38.568 39.000 -0.009 0.000 0.984 323 F HN 0.067 nan 8.300 nan 0.000 0.472 324 D N 0.138 120.700 120.400 0.269 0.000 2.219 324 D HA -0.111 4.529 4.640 -0.000 0.000 0.205 324 D C 1.864 178.190 176.300 0.043 0.000 0.970 324 D CA 1.089 55.230 54.000 0.236 0.000 0.851 324 D CB -0.158 40.880 40.800 0.397 0.000 0.943 324 D HN 0.345 nan 8.370 nan 0.000 0.488 325 I N -0.009 120.440 120.570 -0.201 0.000 3.956 325 I HA 0.183 4.352 4.170 -0.000 0.000 0.333 325 I C 1.817 177.813 176.117 -0.203 0.000 1.302 325 I CA -0.145 60.993 61.300 -0.271 0.000 1.122 325 I CB -0.095 37.463 38.000 -0.736 0.000 1.013 325 I HN -0.170 nan 8.210 nan 0.000 0.405 326 A N 0.386 123.118 122.820 -0.146 0.000 1.894 326 A HA -0.361 3.959 4.320 -0.000 0.000 0.220 326 A C 2.273 179.869 177.584 0.019 0.000 1.237 326 A CA 2.506 54.555 52.037 0.020 0.000 0.660 326 A CB -0.908 18.068 19.000 -0.039 0.000 0.835 326 A HN 0.566 nan 8.150 nan 0.000 0.461 327 E N -0.405 119.779 120.200 -0.027 0.000 2.065 327 E HA -0.275 4.075 4.350 -0.000 0.000 0.201 327 E C 1.985 178.527 176.600 -0.097 0.000 1.016 327 E CA 1.813 58.189 56.400 -0.040 0.000 0.818 327 E CB -0.199 29.485 29.700 -0.027 0.000 0.749 327 E HN 0.794 nan 8.360 nan 0.000 0.453 328 E N -0.174 119.973 120.200 -0.088 0.000 2.107 328 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 328 E C 2.062 178.572 176.600 -0.150 0.000 0.982 328 E CA 0.650 56.995 56.400 -0.091 0.000 0.809 328 E CB -0.104 29.570 29.700 -0.042 0.000 0.756 328 E HN 0.355 nan 8.360 nan 0.000 0.459 329 A N 1.871 124.573 122.820 -0.197 0.000 2.019 329 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 329 A C 2.333 179.659 177.584 -0.432 0.000 1.164 329 A CA 1.678 53.572 52.037 -0.238 0.000 0.644 329 A CB -0.588 18.302 19.000 -0.182 0.000 0.805 329 A HN 0.312 nan 8.150 nan 0.000 0.449 330 S N -0.481 114.802 115.700 -0.695 0.000 2.507 330 S HA -0.068 4.402 4.470 -0.000 0.000 0.235 330 S C 1.392 175.746 174.600 -0.410 0.000 0.988 330 S CA 1.351 58.988 58.200 -0.939 0.000 0.944 330 S CB -0.238 62.443 63.200 -0.865 0.000 0.762 330 S HN 0.618 nan 8.310 nan 0.000 0.526 331 K N 0.872 121.115 120.400 -0.261 0.000 2.358 331 K HA 0.281 4.601 4.320 -0.000 0.000 0.197 331 K C 0.044 176.579 176.600 -0.109 0.000 1.025 331 K CA 0.118 56.316 56.287 -0.148 0.000 1.104 331 K CB 1.046 33.484 32.500 -0.103 0.000 0.855 331 K HN 0.495 nan 8.250 nan 0.000 0.531 332 V N -3.927 115.915 119.914 -0.120 0.000 3.078 332 V HA 0.212 4.332 4.120 -0.000 0.000 0.311 332 V C 1.122 177.175 176.094 -0.067 0.000 1.138 332 V CA -1.340 60.915 62.300 -0.075 0.000 1.007 332 V CB 1.228 33.023 31.823 -0.048 0.000 1.045 332 V HN 0.136 nan 8.190 nan 0.000 0.432 333 c N 2.402 120.970 118.600 -0.052 0.000 2.413 333 c HA 0.238 4.808 4.570 -0.000 0.000 0.276 333 c C 0.685 174.759 174.090 -0.026 0.000 1.236 333 c CA 1.059 57.362 56.329 -0.043 0.000 1.735 333 c CB -1.340 41.109 42.510 -0.103 0.000 2.031 333 c HN 0.711 nan 8.230 nan 0.000 0.474 334 L N -0.328 120.890 121.223 -0.009 0.000 2.465 334 L HA 0.637 4.977 4.340 -0.000 0.000 0.257 334 L C -0.689 176.232 176.870 0.085 0.000 0.988 334 L CA -0.323 54.547 54.840 0.051 0.000 0.827 334 L CB 1.869 43.977 42.059 0.082 0.000 1.397 334 L HN 0.163 nan 8.230 nan 0.000 0.410 335 A N 0.602 123.506 122.820 0.141 0.000 2.343 335 A HA 0.731 5.051 4.320 -0.000 0.000 0.316 335 A C -1.686 176.109 177.584 0.352 0.000 1.104 335 A CA -0.312 51.847 52.037 0.203 0.000 0.768 335 A CB 1.008 20.060 19.000 0.088 0.000 1.213 335 A HN 0.784 nan 8.150 nan 0.000 0.456 336 H N 1.237 120.436 119.070 0.215 0.000 2.667 336 H HA 0.603 5.159 4.556 -0.000 0.000 0.353 336 H C -1.362 173.880 175.328 -0.144 0.000 1.072 336 H CA -0.472 55.593 56.048 0.027 0.000 1.214 336 H CB 1.489 31.225 29.762 -0.044 0.000 1.600 336 H HN 0.667 nan 8.280 nan 0.000 0.527 337 L N 5.347 126.056 121.223 -0.857 0.000 2.282 337 L HA 0.471 4.811 4.340 -0.000 0.000 0.288 337 L C -1.686 174.773 176.870 -0.684 0.000 1.033 337 L CA -0.100 54.203 54.840 -0.896 0.000 0.807 337 L CB 0.100 41.183 42.059 -1.626 0.000 1.209 337 L HN 0.511 nan 8.230 nan 0.000 0.423 338 F N 3.782 123.549 119.950 -0.304 0.000 2.444 338 F HA 0.664 5.191 4.527 -0.000 0.000 0.342 338 F C 0.622 176.362 175.800 -0.100 0.000 1.121 338 F CA -0.197 57.647 58.000 -0.261 0.000 0.997 338 F CB 2.044 40.646 39.000 -0.664 0.000 1.130 338 F HN 0.568 nan 8.300 nan 0.000 0.454 339 T N 1.809 116.527 114.554 0.274 0.000 2.716 339 T HA 0.447 4.797 4.350 -0.000 0.000 0.286 339 T C -2.043 172.935 174.700 0.463 0.000 1.052 339 T CA -0.431 61.872 62.100 0.338 0.000 1.024 339 T CB 1.066 70.012 68.868 0.131 0.000 1.349 339 T HN 0.412 nan 8.240 nan 0.000 0.525 340 Y N 1.822 122.196 120.300 0.123 0.000 2.592 340 Y HA 0.513 5.063 4.550 -0.000 0.000 0.354 340 Y C -0.705 175.098 175.900 -0.160 0.000 1.063 340 Y CA -0.413 57.686 58.100 -0.001 0.000 1.205 340 Y CB 0.410 38.874 38.460 0.006 0.000 1.106 340 Y HN 0.527 nan 8.280 nan 0.000 0.649 341 Q N 2.179 121.707 119.800 -0.452 0.000 2.347 341 Q HA 0.232 4.572 4.340 -0.000 0.000 0.271 341 Q C -1.486 174.001 176.000 -0.855 0.000 1.064 341 Q CA -1.059 54.358 55.803 -0.642 0.000 0.800 341 Q CB 2.329 30.601 28.738 -0.776 0.000 1.304 341 Q HN 0.338 nan 8.270 nan 0.000 0.438 342 D N 2.593 122.626 120.400 -0.611 0.000 2.517 342 D HA 0.162 4.802 4.640 -0.000 0.000 0.220 342 D C -0.895 175.187 176.300 -0.365 0.000 1.158 342 D CA -0.217 53.496 54.000 -0.478 0.000 0.992 342 D CB -0.128 40.459 40.800 -0.354 0.000 1.058 342 D HN 0.205 nan 8.370 nan 0.000 0.516 343 F N 1.438 121.297 119.950 -0.152 0.000 2.496 343 F HA 0.100 4.626 4.527 -0.000 0.000 0.344 343 F C 1.556 177.269 175.800 -0.146 0.000 1.155 343 F CA -0.319 57.617 58.000 -0.106 0.000 1.302 343 F CB 0.287 39.240 39.000 -0.078 0.000 1.159 343 F HN 0.144 nan 8.300 nan 0.000 0.595 344 D N 1.822 122.290 120.400 0.114 0.000 2.390 344 D HA 0.034 4.674 4.640 -0.000 0.000 0.236 344 D C 0.665 176.966 176.300 0.001 0.000 1.189 344 D CA 0.450 54.461 54.000 0.019 0.000 0.887 344 D CB 0.220 41.039 40.800 0.031 0.000 1.198 344 D HN 0.524 nan 8.370 nan 0.000 0.444 345 M N 0.454 120.050 119.600 -0.007 0.000 2.206 345 M HA -0.247 4.233 4.480 -0.000 0.000 0.197 345 M C 0.938 177.254 176.300 0.025 0.000 0.375 345 M CA 0.720 56.039 55.300 0.031 0.000 0.410 345 M CB -1.905 30.714 32.600 0.032 0.000 1.204 345 M HN 0.764 nan 8.290 nan 0.000 0.932 346 G N -0.375 108.370 108.800 -0.091 0.000 2.269 346 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.277 346 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.277 346 G C 0.118 175.012 174.900 -0.010 0.000 1.008 346 G CA 0.827 45.875 45.100 -0.087 0.000 0.774 346 G HN 0.597 nan 8.290 nan 0.000 0.511 347 T N 0.149 114.709 114.554 0.010 0.000 2.870 347 T HA 0.435 4.785 4.350 -0.000 0.000 0.300 347 T C 1.683 176.465 174.700 0.138 0.000 0.989 347 T CA 0.201 62.327 62.100 0.042 0.000 1.139 347 T CB 1.165 70.028 68.868 -0.009 0.000 0.920 347 T HN 0.235 nan 8.240 nan 0.000 0.537 348 L N 2.011 123.291 121.223 0.096 0.000 2.672 348 L HA 0.441 4.781 4.340 -0.000 0.000 0.236 348 L C 1.248 178.205 176.870 0.145 0.000 1.092 348 L CA -0.181 54.747 54.840 0.147 0.000 0.887 348 L CB 0.343 42.452 42.059 0.084 0.000 1.168 348 L HN 0.805 nan 8.230 nan 0.000 0.502 349 G N -0.136 108.683 108.800 0.033 0.000 2.488 349 G HA2 0.544 4.504 3.960 -0.000 0.000 0.301 349 G HA3 0.544 4.504 3.960 -0.000 0.000 0.301 349 G C -2.458 172.389 174.900 -0.089 0.000 1.339 349 G CA -0.347 44.740 45.100 -0.022 0.000 0.803 349 G HN -0.198 nan 8.290 nan 0.000 0.482 350 L N -0.884 120.278 121.223 -0.101 0.000 2.724 350 L HA 0.905 5.245 4.340 -0.000 0.000 0.258 350 L C -0.940 175.855 176.870 -0.126 0.000 0.967 350 L CA 0.281 55.041 54.840 -0.134 0.000 0.891 350 L CB 1.788 43.685 42.059 -0.270 0.000 1.456 350 L HN 2.124 nan 8.230 nan 0.000 0.416 351 A N 2.125 124.857 122.820 -0.148 0.000 2.594 351 A HA 0.657 4.976 4.320 -0.000 0.000 0.296 351 A C -2.094 175.362 177.584 -0.214 0.000 1.061 351 A CA -0.512 51.458 52.037 -0.112 0.000 0.689 351 A CB 0.677 19.769 19.000 0.153 0.000 1.280 351 A HN 0.538 nan 8.150 nan 0.000 0.406 352 Y N 0.627 120.927 120.300 0.000 0.000 2.425 352 Y HA 0.372 4.922 4.550 -0.000 0.000 0.331 352 Y C 0.854 176.751 175.900 -0.004 0.000 1.157 352 Y CA 0.159 58.237 58.100 -0.036 0.000 1.372 352 Y CB 0.897 39.339 38.460 -0.030 0.000 1.253 352 Y HN 0.411 nan 8.280 nan 0.000 0.536 353 V N 3.986 123.963 119.914 0.104 0.000 2.530 353 V HA 0.335 4.455 4.120 -0.000 0.000 0.282 353 V C 0.867 177.007 176.094 0.077 0.000 1.048 353 V CA -0.443 61.906 62.300 0.082 0.000 0.997 353 V CB 0.643 32.474 31.823 0.013 0.000 0.987 353 V HN 0.985 nan 8.190 nan 0.000 0.477 354 G N 3.027 111.870 108.800 0.070 0.000 2.588 354 G HA2 0.524 4.483 3.960 -0.000 0.000 0.278 354 G HA3 0.524 4.483 3.960 -0.000 0.000 0.278 354 G C -0.169 174.715 174.900 -0.027 0.000 1.307 354 G CA 0.200 45.307 45.100 0.011 0.000 1.016 354 G HN 0.973 nan 8.290 nan 0.000 0.503 355 S N -1.245 114.413 115.700 -0.069 0.000 2.567 355 S HA 0.543 5.013 4.470 -0.000 0.000 0.270 355 S C -2.293 172.232 174.600 -0.124 0.000 1.152 355 S CA -0.637 57.513 58.200 -0.085 0.000 0.835 355 S CB 2.204 65.363 63.200 -0.069 0.000 1.115 355 S HN 0.281 nan 8.310 nan 0.000 0.459 356 P HA 0.059 nan 4.420 nan 0.000 0.231 356 P C -0.081 177.136 177.300 -0.138 0.000 1.168 356 P CA 0.249 63.252 63.100 -0.162 0.000 0.779 356 P CB -0.022 31.580 31.700 -0.164 0.000 0.844 357 R N 0.288 120.720 120.500 -0.114 0.000 2.401 357 R HA 0.317 4.657 4.340 -0.000 0.000 0.299 357 R C 1.608 177.837 176.300 -0.117 0.000 1.064 357 R CA 0.042 56.079 56.100 -0.105 0.000 1.000 357 R CB 0.345 30.591 30.300 -0.090 0.000 0.973 357 R HN 0.007 nan 8.270 nan 0.000 0.438 358 A N 3.863 126.617 122.820 -0.111 0.000 1.940 358 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 358 A C 1.284 178.785 177.584 -0.138 0.000 1.176 358 A CA 1.417 53.388 52.037 -0.111 0.000 0.631 358 A CB -0.286 18.661 19.000 -0.089 0.000 0.814 358 A HN 0.851 nan 8.150 nan 0.000 0.446 359 N N -0.379 118.231 118.700 -0.151 0.000 2.370 359 N HA 0.061 4.801 4.740 -0.000 0.000 0.198 359 N C -0.097 175.197 175.510 -0.360 0.000 1.156 359 N CA -0.091 52.825 53.050 -0.223 0.000 0.839 359 N CB 0.167 38.568 38.487 -0.143 0.000 0.989 359 N HN 0.247 nan 8.380 nan 0.000 0.468 360 S N 0.312 115.852 115.700 -0.268 0.000 2.430 360 S HA 0.117 4.587 4.470 -0.000 0.000 0.289 360 S C 1.097 175.545 174.600 -0.255 0.000 1.143 360 S CA -0.783 57.279 58.200 -0.231 0.000 1.067 360 S CB 0.277 63.406 63.200 -0.117 0.000 0.964 360 S HN 0.268 nan 8.310 nan 0.000 0.485 361 H N 3.552 122.573 119.070 -0.082 0.000 2.321 361 H HA -0.011 4.545 4.556 -0.000 0.000 0.300 361 H C 1.588 176.835 175.328 -0.135 0.000 1.087 361 H CA 0.897 56.879 56.048 -0.111 0.000 1.319 361 H CB -0.756 28.893 29.762 -0.189 0.000 1.379 361 H HN 0.685 nan 8.280 nan 0.000 0.501 362 G N 0.065 108.843 108.800 -0.036 0.000 2.630 362 G HA2 0.300 4.260 3.960 -0.000 0.000 0.236 362 G HA3 0.300 4.260 3.960 -0.000 0.000 0.236 362 G C 0.631 175.550 174.900 0.031 0.000 1.248 362 G CA 0.543 45.627 45.100 -0.026 0.000 0.844 362 G HN 0.695 nan 8.290 nan 0.000 0.588 363 G N -1.154 107.707 108.800 0.101 0.000 2.645 363 G HA2 0.105 4.065 3.960 -0.000 0.000 0.239 363 G HA3 0.105 4.065 3.960 -0.000 0.000 0.239 363 G C 0.462 175.380 174.900 0.031 0.000 1.331 363 G CA 0.688 45.839 45.100 0.085 0.000 0.890 363 G HN 2.260 nan 8.290 nan 0.000 0.572 364 V N -2.550 117.345 119.914 -0.032 0.000 2.752 364 V HA 0.324 4.444 4.120 -0.000 0.000 0.306 364 V C 1.255 177.331 176.094 -0.030 0.000 1.099 364 V CA 0.075 62.335 62.300 -0.068 0.000 1.240 364 V CB -0.794 30.925 31.823 -0.174 0.000 0.887 364 V HN 2.484 nan 8.190 nan 0.000 0.499 365 c N 4.401 123.002 118.600 0.001 0.000 0.177 365 c HA -0.043 4.527 4.570 -0.000 0.000 0.020 365 c C -1.728 172.377 174.090 0.026 0.000 0.172 365 c CA -0.405 55.928 56.329 0.007 0.000 0.519 365 c CB -1.492 41.011 42.510 -0.012 0.000 3.210 365 c HN 1.151 nan 8.230 nan 0.000 1.117 366 P HA 0.469 nan 4.420 nan 0.000 0.281 366 P C -0.914 176.514 177.300 0.215 0.000 1.252 366 P CA 0.243 63.398 63.100 0.092 0.000 0.778 366 P CB 1.267 32.857 31.700 -0.183 0.000 0.895 367 K N 2.969 123.593 120.400 0.373 0.000 2.687 367 K HA 0.530 4.850 4.320 -0.000 0.000 0.249 367 K C -0.838 175.918 176.600 0.261 0.000 0.994 367 K CA -0.619 55.824 56.287 0.260 0.000 0.913 367 K CB 0.801 33.349 32.500 0.079 0.000 1.202 367 K HN 0.480 nan 8.250 nan 0.000 0.460 368 A N 4.086 126.983 122.820 0.127 0.000 2.580 368 A HA 0.099 4.418 4.320 -0.000 0.000 0.244 368 A C -0.885 176.666 177.584 -0.055 0.000 1.045 368 A CA 0.576 52.433 52.037 -0.301 0.000 0.761 368 A CB -0.485 18.431 19.000 -0.141 0.000 0.962 368 A HN 0.706 nan 8.150 nan 0.000 0.512 369 Y N 3.506 123.574 120.300 -0.387 0.000 2.326 369 Y HA 0.467 5.017 4.550 -0.000 0.000 0.331 369 Y C -0.700 175.019 175.900 -0.301 0.000 0.962 369 Y CA -1.127 56.698 58.100 -0.457 0.000 1.167 369 Y CB 0.875 38.911 38.460 -0.706 0.000 1.148 369 Y HN 0.673 nan 8.280 nan 0.000 0.463 370 Y N 5.316 125.147 120.300 -0.782 0.000 2.436 370 Y HA 0.245 4.795 4.550 -0.000 0.000 0.336 370 Y C 0.146 175.515 175.900 -0.885 0.000 1.049 370 Y CA 0.145 57.871 58.100 -0.622 0.000 1.294 370 Y CB 0.788 39.015 38.460 -0.389 0.000 1.179 370 Y HN 0.623 nan 8.280 nan 0.000 0.520 371 S N 8.866 123.901 115.700 -1.107 0.000 2.399 371 S HA 0.275 4.745 4.470 -0.000 0.000 0.301 371 S C -1.645 172.503 174.600 -0.753 0.000 1.093 371 S CA -1.601 56.170 58.200 -0.715 0.000 1.077 371 S CB 0.649 63.680 63.200 -0.282 0.000 0.980 371 S HN 0.648 nan 8.310 nan 0.000 0.494 372 P HA -0.156 nan 4.420 nan 0.000 0.216 372 P C 1.385 178.601 177.300 -0.140 0.000 1.157 372 P CA 0.987 63.971 63.100 -0.193 0.000 0.880 372 P CB 0.099 31.768 31.700 -0.051 0.000 0.791 373 V N -0.601 119.250 119.914 -0.105 0.000 2.407 373 V HA -0.073 4.047 4.120 -0.000 0.000 0.245 373 V C 2.550 178.607 176.094 -0.061 0.000 1.041 373 V CA 2.304 64.570 62.300 -0.056 0.000 1.040 373 V CB -1.878 29.928 31.823 -0.027 0.000 0.671 373 V HN 0.165 nan 8.190 nan 0.000 0.455 374 G N -0.775 107.986 108.800 -0.066 0.000 2.471 374 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.219 374 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.219 374 G C 0.949 175.900 174.900 0.085 0.000 1.125 374 G CA 0.593 45.746 45.100 0.089 0.000 0.775 374 G HN 0.401 nan 8.290 nan 0.000 0.548 375 K N -0.910 119.403 120.400 -0.145 0.000 3.160 375 K HA -0.189 4.131 4.320 -0.000 0.000 0.280 375 K C 0.346 176.916 176.600 -0.049 0.000 1.154 375 K CA 1.764 58.010 56.287 -0.068 0.000 0.822 375 K CB -2.030 30.511 32.500 0.069 0.000 1.239 375 K HN 0.832 nan 8.250 nan 0.000 0.489 376 K N -1.484 118.731 120.400 -0.308 0.000 2.617 376 K HA 0.363 4.683 4.320 -0.000 0.000 0.293 376 K C -1.176 175.259 176.600 -0.275 0.000 1.034 376 K CA -1.012 55.193 56.287 -0.137 0.000 0.884 376 K CB 0.866 33.292 32.500 -0.123 0.000 1.541 376 K HN -0.164 nan 8.250 nan 0.000 0.409 377 N N 1.356 119.982 118.700 -0.123 0.000 2.488 377 N HA 0.365 5.105 4.740 -0.000 0.000 0.274 377 N C -0.282 175.016 175.510 -0.354 0.000 1.111 377 N CA -0.192 52.725 53.050 -0.221 0.000 0.974 377 N CB 0.554 38.947 38.487 -0.156 0.000 1.089 377 N HN 0.583 nan 8.380 nan 0.000 0.465 378 I N -1.512 118.794 120.570 -0.441 0.000 3.239 378 I HA 0.598 4.768 4.170 -0.000 0.000 0.314 378 I C -1.354 174.390 176.117 -0.622 0.000 1.126 378 I CA -1.042 60.029 61.300 -0.381 0.000 0.973 378 I CB 1.685 39.597 38.000 -0.146 0.000 1.252 378 I HN 0.163 nan 8.210 nan 0.000 0.463 379 Y N 1.800 122.053 120.300 -0.078 0.000 2.376 379 Y HA 0.539 5.089 4.550 -0.000 0.000 0.340 379 Y C 0.164 175.980 175.900 -0.140 0.000 0.965 379 Y CA -0.797 57.259 58.100 -0.073 0.000 1.078 379 Y CB 2.029 40.450 38.460 -0.066 0.000 1.193 379 Y HN 0.356 nan 8.280 nan 0.000 0.452 380 L N 3.252 124.413 121.223 -0.102 0.000 2.783 380 L HA 0.164 4.504 4.340 -0.000 0.000 0.236 380 L C 0.327 177.164 176.870 -0.056 0.000 1.225 380 L CA -0.123 54.500 54.840 -0.362 0.000 1.026 380 L CB -0.392 41.146 42.059 -0.868 0.000 1.314 380 L HN 0.633 nan 8.230 nan 0.000 0.489 381 N N 0.261 119.004 118.700 0.072 0.000 3.250 381 N HA 0.046 4.785 4.740 -0.000 0.000 0.307 381 N C -0.209 175.394 175.510 0.155 0.000 1.355 381 N CA -0.129 52.985 53.050 0.108 0.000 1.192 381 N CB 0.230 38.760 38.487 0.071 0.000 1.478 381 N HN 0.230 nan 8.380 nan 0.000 0.543 382 S N -1.821 114.030 115.700 0.252 0.000 2.697 382 S HA 0.970 5.440 4.470 -0.000 0.000 0.289 382 S C -0.127 174.627 174.600 0.256 0.000 1.149 382 S CA -0.603 57.763 58.200 0.277 0.000 0.850 382 S CB 2.181 65.544 63.200 0.272 0.000 1.151 382 S HN 0.523 nan 8.310 nan 0.000 0.491 383 G N -0.435 108.454 108.800 0.149 0.000 2.523 383 G HA2 0.599 4.559 3.960 -0.000 0.000 0.291 383 G HA3 0.599 4.559 3.960 -0.000 0.000 0.291 383 G C -1.941 172.616 174.900 -0.572 0.000 1.450 383 G CA -0.377 44.693 45.100 -0.049 0.000 0.790 383 G HN 1.553 nan 8.290 nan 0.000 0.496 384 L N -2.618 118.220 121.223 -0.641 0.000 2.469 384 L HA 0.998 5.338 4.340 -0.000 0.000 0.256 384 L C -0.530 176.045 176.870 -0.491 0.000 1.006 384 L CA -0.816 53.503 54.840 -0.869 0.000 0.832 384 L CB 1.851 43.572 42.059 -0.564 0.000 1.421 384 L HN 0.523 nan 8.230 nan 0.000 0.410 385 T N 0.642 114.933 114.554 -0.439 0.000 2.916 385 T HA 0.668 5.018 4.350 -0.000 0.000 0.298 385 T C -1.076 173.667 174.700 0.073 0.000 1.031 385 T CA -0.542 61.506 62.100 -0.086 0.000 0.993 385 T CB 1.652 70.475 68.868 -0.074 0.000 1.045 385 T HN 0.843 nan 8.240 nan 0.000 0.454 386 S N 1.046 116.866 115.700 0.200 0.000 2.500 386 S HA 0.532 5.002 4.470 -0.000 0.000 0.301 386 S C 0.836 175.553 174.600 0.195 0.000 1.092 386 S CA -0.579 57.742 58.200 0.203 0.000 1.030 386 S CB 0.986 64.248 63.200 0.103 0.000 1.031 386 S HN 0.824 nan 8.310 nan 0.000 0.483 387 T N 1.040 115.746 114.554 0.253 0.000 3.223 387 T HA 0.357 4.707 4.350 -0.000 0.000 0.259 387 T C 0.147 174.837 174.700 -0.015 0.000 1.015 387 T CA -0.314 61.922 62.100 0.226 0.000 0.908 387 T CB -0.323 68.778 68.868 0.387 0.000 1.054 387 T HN 0.486 nan 8.240 nan 0.000 0.567 388 K N 1.167 121.365 120.400 -0.336 0.000 2.345 388 K HA 0.575 4.895 4.320 -0.000 0.000 0.255 388 K C -1.668 174.709 176.600 -0.371 0.000 0.934 388 K CA -0.737 55.169 56.287 -0.636 0.000 0.801 388 K CB 1.123 32.785 32.500 -1.397 0.000 1.137 388 K HN 0.106 nan 8.250 nan 0.000 0.424 389 N N 2.440 120.988 118.700 -0.253 0.000 2.406 389 N HA 0.209 4.949 4.740 -0.000 0.000 0.283 389 N C -1.747 173.699 175.510 -0.106 0.000 1.074 389 N CA -0.269 52.645 53.050 -0.226 0.000 0.916 389 N CB 0.541 38.983 38.487 -0.076 0.000 1.639 389 N HN 0.648 nan 8.380 nan 0.000 0.485 390 Y N 1.856 122.106 120.300 -0.084 0.000 3.078 390 Y HA -0.218 4.332 4.550 -0.000 0.000 0.202 390 Y C 1.529 177.386 175.900 -0.071 0.000 1.322 390 Y CA 1.260 59.322 58.100 -0.062 0.000 1.118 390 Y CB -1.514 36.924 38.460 -0.037 0.000 1.343 390 Y HN 0.938 nan 8.280 nan 0.000 0.499 391 G N -0.490 108.285 108.800 -0.043 0.000 2.189 391 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.267 391 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.267 391 G C 0.203 175.080 174.900 -0.038 0.000 0.975 391 G CA 0.850 45.920 45.100 -0.049 0.000 0.644 391 G HN 0.723 nan 8.290 nan 0.000 0.537 392 K N -1.043 119.337 120.400 -0.033 0.000 2.466 392 K HA 0.695 5.015 4.320 -0.000 0.000 0.260 392 K C -0.709 175.893 176.600 0.004 0.000 1.011 392 K CA -0.854 55.439 56.287 0.009 0.000 0.871 392 K CB 0.988 33.511 32.500 0.038 0.000 1.404 392 K HN -0.022 nan 8.250 nan 0.000 0.450 393 T N 2.260 116.873 114.554 0.098 0.000 2.870 393 T HA 0.210 4.560 4.350 -0.000 0.000 0.300 393 T C 0.785 175.541 174.700 0.093 0.000 0.989 393 T CA -0.647 61.543 62.100 0.150 0.000 1.139 393 T CB -0.149 68.824 68.868 0.175 0.000 0.920 393 T HN 0.539 nan 8.240 nan 0.000 0.537 394 I N 1.148 121.774 120.570 0.094 0.000 3.269 394 I HA 0.397 4.567 4.170 -0.000 0.000 0.287 394 I C 0.189 176.371 176.117 0.109 0.000 1.152 394 I CA -0.974 60.382 61.300 0.094 0.000 1.263 394 I CB 0.299 38.359 38.000 0.101 0.000 1.439 394 I HN 0.415 nan 8.210 nan 0.000 0.637 395 L N 2.108 123.387 121.223 0.093 0.000 2.452 395 L HA 0.119 4.459 4.340 -0.000 0.000 0.267 395 L C 1.650 178.594 176.870 0.124 0.000 1.188 395 L CA -0.195 54.700 54.840 0.090 0.000 0.821 395 L CB 0.725 42.819 42.059 0.057 0.000 1.102 395 L HN 0.777 nan 8.230 nan 0.000 0.470 396 T N 0.270 114.901 114.554 0.128 0.000 2.720 396 T HA -0.185 4.165 4.350 -0.000 0.000 0.268 396 T C 1.708 176.467 174.700 0.099 0.000 1.037 396 T CA 1.920 64.109 62.100 0.149 0.000 1.144 396 T CB -0.147 68.788 68.868 0.112 0.000 0.864 396 T HN 0.668 nan 8.240 nan 0.000 0.444 397 K N 1.439 121.877 120.400 0.063 0.000 2.211 397 K HA -0.065 4.254 4.320 -0.000 0.000 0.203 397 K C 1.871 178.502 176.600 0.052 0.000 1.050 397 K CA 1.412 57.724 56.287 0.040 0.000 0.945 397 K CB -0.131 32.377 32.500 0.013 0.000 0.732 397 K HN 0.372 nan 8.250 nan 0.000 0.451 398 E N 0.920 121.162 120.200 0.070 0.000 2.112 398 E HA -0.064 4.286 4.350 -0.000 0.000 0.190 398 E C 2.202 178.872 176.600 0.117 0.000 0.979 398 E CA 0.743 57.189 56.400 0.077 0.000 0.814 398 E CB -0.086 29.659 29.700 0.075 0.000 0.762 398 E HN 0.482 nan 8.360 nan 0.000 0.460 399 A N 2.098 125.014 122.820 0.161 0.000 1.883 399 A HA -0.252 4.067 4.320 -0.000 0.000 0.217 399 A C 1.684 179.393 177.584 0.208 0.000 1.186 399 A CA 1.968 54.145 52.037 0.233 0.000 0.624 399 A CB -0.546 18.652 19.000 0.330 0.000 0.822 399 A HN 0.086 nan 8.150 nan 0.000 0.444 400 D N 0.082 120.571 120.400 0.148 0.000 2.133 400 D HA -0.153 4.487 4.640 -0.000 0.000 0.195 400 D C 1.839 178.208 176.300 0.116 0.000 0.997 400 D CA 1.216 55.285 54.000 0.116 0.000 0.840 400 D CB -0.356 40.482 40.800 0.063 0.000 0.947 400 D HN 0.491 nan 8.370 nan 0.000 0.452 401 L N -0.034 121.247 121.223 0.097 0.000 2.179 401 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 401 L C 2.419 179.367 176.870 0.130 0.000 1.096 401 L CA 0.266 55.157 54.840 0.085 0.000 0.779 401 L CB -0.194 41.896 42.059 0.052 0.000 0.922 401 L HN -0.051 nan 8.230 nan 0.000 0.443 402 V N -0.278 119.718 119.914 0.136 0.000 2.261 402 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 402 V C 2.565 178.777 176.094 0.196 0.000 1.047 402 V CA 2.440 64.826 62.300 0.143 0.000 1.015 402 V CB -0.745 31.167 31.823 0.149 0.000 0.642 402 V HN 0.455 nan 8.190 nan 0.000 0.446 403 T N -0.586 114.081 114.554 0.187 0.000 2.788 403 T HA -0.181 4.169 4.350 -0.000 0.000 0.268 403 T C 1.946 176.735 174.700 0.147 0.000 1.044 403 T CA 1.965 64.138 62.100 0.122 0.000 1.139 403 T CB -0.396 68.546 68.868 0.125 0.000 0.867 403 T HN 0.547 nan 8.240 nan 0.000 0.454 404 T N 0.632 115.307 114.554 0.200 0.000 2.684 404 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 404 T C 1.746 176.634 174.700 0.313 0.000 1.036 404 T CA 1.734 64.011 62.100 0.295 0.000 1.148 404 T CB -0.434 68.516 68.868 0.138 0.000 0.863 404 T HN 0.613 nan 8.240 nan 0.000 0.436 405 H N 0.956 120.100 119.070 0.124 0.000 2.321 405 H HA -0.061 4.495 4.556 -0.000 0.000 0.300 405 H C 2.343 177.728 175.328 0.095 0.000 1.087 405 H CA 1.557 57.658 56.048 0.089 0.000 1.319 405 H CB 0.147 29.953 29.762 0.073 0.000 1.379 405 H HN 0.134 nan 8.280 nan 0.000 0.501 406 E N 0.266 120.689 120.200 0.370 0.000 2.072 406 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 406 E C 2.299 179.090 176.600 0.318 0.000 0.985 406 E CA 0.491 57.118 56.400 0.377 0.000 0.801 406 E CB -0.327 29.598 29.700 0.374 0.000 0.750 406 E HN 0.384 nan 8.360 nan 0.000 0.452 407 L N 0.593 121.971 121.223 0.258 0.000 2.191 407 L HA -0.046 4.294 4.340 -0.000 0.000 0.212 407 L C 2.259 179.378 176.870 0.416 0.000 1.103 407 L CA 1.647 56.652 54.840 0.275 0.000 0.769 407 L CB -1.196 40.902 42.059 0.065 0.000 0.908 407 L HN 0.161 nan 8.230 nan 0.000 0.438 408 G N -1.810 107.215 108.800 0.375 0.000 2.418 408 G HA2 -0.274 3.685 3.960 -0.000 0.000 0.217 408 G HA3 -0.274 3.685 3.960 -0.000 0.000 0.217 408 G C 1.543 176.553 174.900 0.184 0.000 1.158 408 G CA 0.584 45.871 45.100 0.312 0.000 0.771 408 G HN 0.401 nan 8.290 nan 0.000 0.545 409 H N 0.690 119.852 119.070 0.153 0.000 2.321 409 H HA -0.041 4.515 4.556 -0.000 0.000 0.300 409 H C 2.626 178.037 175.328 0.138 0.000 1.087 409 H CA 1.397 57.492 56.048 0.079 0.000 1.319 409 H CB -0.582 29.207 29.762 0.045 0.000 1.379 409 H HN 0.432 nan 8.280 nan 0.000 0.501 410 N N -0.036 118.873 118.700 0.347 0.000 2.094 410 N HA -0.169 4.571 4.740 -0.000 0.000 0.191 410 N C 1.178 176.823 175.510 0.226 0.000 1.023 410 N CA 0.817 54.035 53.050 0.280 0.000 0.857 410 N CB -0.200 38.478 38.487 0.317 0.000 1.013 410 N HN 0.095 nan 8.380 nan 0.000 0.426 411 F N -0.150 119.850 119.950 0.085 0.000 2.771 411 F HA 0.117 4.644 4.527 -0.000 0.000 0.299 411 F C 1.845 177.595 175.800 -0.083 0.000 1.177 411 F CA 0.686 58.689 58.000 0.005 0.000 1.450 411 F CB -0.013 38.988 39.000 0.002 0.000 1.114 411 F HN 0.140 nan 8.300 nan 0.000 0.587 412 G N -0.661 108.203 108.800 0.106 0.000 2.201 412 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.212 412 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.212 412 G C 0.361 175.282 174.900 0.034 0.000 0.994 412 G CA -0.272 44.843 45.100 0.025 0.000 0.644 412 G HN 0.581 nan 8.290 nan 0.000 0.508 413 A N 0.467 123.321 122.820 0.057 0.000 2.401 413 A HA 0.665 4.985 4.320 -0.000 0.000 0.259 413 A C 0.542 178.179 177.584 0.089 0.000 1.103 413 A CA 0.102 52.164 52.037 0.042 0.000 0.789 413 A CB 0.530 19.541 19.000 0.017 0.000 1.035 413 A HN 0.286 nan 8.150 nan 0.000 0.491 414 E N 0.444 120.683 120.200 0.066 0.000 2.504 414 E HA 0.256 4.606 4.350 -0.000 0.000 0.253 414 E C -0.602 176.042 176.600 0.073 0.000 1.151 414 E CA -0.481 55.951 56.400 0.054 0.000 0.972 414 E CB 0.390 30.115 29.700 0.042 0.000 1.247 414 E HN 0.791 nan 8.360 nan 0.000 0.519 415 H N 0.462 119.631 119.070 0.165 0.000 2.732 415 H HA 0.056 4.611 4.556 -0.000 0.000 0.351 415 H C -0.336 175.050 175.328 0.097 0.000 1.090 415 H CA -0.392 55.733 56.048 0.128 0.000 1.431 415 H CB 0.579 30.408 29.762 0.112 0.000 1.447 415 H HN 0.107 nan 8.280 nan 0.000 0.582 416 D N 4.664 125.224 120.400 0.265 0.000 2.458 416 D HA 0.016 4.656 4.640 -0.000 0.000 0.243 416 D C -2.173 174.236 176.300 0.182 0.000 1.146 416 D CA -0.942 53.195 54.000 0.227 0.000 0.877 416 D CB 0.754 41.748 40.800 0.323 0.000 1.176 416 D HN 0.335 nan 8.370 nan 0.000 0.461 417 P HA -0.011 nan 4.420 nan 0.000 0.261 417 P C 0.292 177.682 177.300 0.150 0.000 1.203 417 P CA 0.025 63.196 63.100 0.119 0.000 0.767 417 P CB 0.398 32.157 31.700 0.098 0.000 0.785 418 D N 2.599 123.072 120.400 0.121 0.000 2.379 418 D HA -0.033 4.607 4.640 -0.000 0.000 0.243 418 D C 1.551 177.940 176.300 0.148 0.000 1.088 418 D CA 1.038 55.152 54.000 0.189 0.000 0.925 418 D CB -0.182 40.679 40.800 0.102 0.000 0.888 418 D HN 0.435 nan 8.370 nan 0.000 0.529 419 G N -0.276 108.591 108.800 0.112 0.000 2.808 419 G HA2 0.024 3.984 3.960 -0.000 0.000 0.210 419 G HA3 0.024 3.984 3.960 -0.000 0.000 0.210 419 G C 0.246 175.196 174.900 0.083 0.000 1.177 419 G CA -0.384 44.767 45.100 0.084 0.000 0.853 419 G HN 0.271 nan 8.290 nan 0.000 0.625 420 L N 2.936 124.209 121.223 0.083 0.000 2.742 420 L HA 0.404 4.744 4.340 -0.000 0.000 0.275 420 L C 1.891 178.816 176.870 0.092 0.000 1.141 420 L CA 0.122 55.008 54.840 0.076 0.000 0.987 420 L CB 0.295 42.397 42.059 0.072 0.000 1.319 420 L HN 0.231 nan 8.230 nan 0.000 0.478 421 A N 3.631 126.496 122.820 0.074 0.000 2.131 421 A HA -0.145 4.174 4.320 -0.000 0.000 0.220 421 A C 2.039 179.677 177.584 0.091 0.000 1.158 421 A CA 1.360 53.440 52.037 0.072 0.000 0.665 421 A CB -0.417 18.610 19.000 0.045 0.000 0.795 421 A HN 0.844 nan 8.150 nan 0.000 0.460 422 E N -0.651 119.601 120.200 0.087 0.000 2.150 422 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 422 E C 1.023 177.709 176.600 0.143 0.000 0.985 422 E CA 1.384 57.840 56.400 0.093 0.000 0.814 422 E CB -0.099 29.634 29.700 0.056 0.000 0.752 422 E HN 0.624 nan 8.360 nan 0.000 0.466 423 c N -0.487 118.203 118.600 0.150 0.000 3.038 423 c HA 0.520 5.089 4.570 -0.000 0.000 0.279 423 c C 0.885 175.177 174.090 0.336 0.000 1.276 423 c CA 0.032 56.480 56.329 0.198 0.000 1.697 423 c CB 0.114 42.698 42.510 0.124 0.000 2.032 423 c HN 0.294 nan 8.230 nan 0.000 0.636 424 A N 1.077 124.045 122.820 0.247 0.000 3.453 424 A HA 0.536 4.856 4.320 -0.000 0.000 0.262 424 A C -2.932 174.669 177.584 0.028 0.000 1.026 424 A CA -0.586 51.550 52.037 0.165 0.000 0.938 424 A CB -0.063 19.084 19.000 0.245 0.000 1.246 424 A HN 0.198 nan 8.150 nan 0.000 0.546 425 P HA 0.064 nan 4.420 nan 0.000 0.269 425 P C 0.030 177.245 177.300 -0.142 0.000 1.217 425 P CA 0.133 63.192 63.100 -0.069 0.000 0.783 425 P CB 0.482 32.119 31.700 -0.104 0.000 0.898 426 N N 0.383 119.012 118.700 -0.118 0.000 2.424 426 N HA -0.014 4.726 4.740 -0.000 0.000 0.257 426 N C 1.256 176.647 175.510 -0.199 0.000 1.250 426 N CA -0.407 52.559 53.050 -0.140 0.000 0.946 426 N CB 0.372 38.802 38.487 -0.095 0.000 1.175 426 N HN 0.553 nan 8.380 nan 0.000 0.477 427 E N 0.932 120.988 120.200 -0.239 0.000 2.171 427 E HA -0.273 4.077 4.350 -0.000 0.000 0.197 427 E C 0.493 176.923 176.600 -0.283 0.000 0.997 427 E CA 1.854 58.035 56.400 -0.363 0.000 0.810 427 E CB -0.004 29.474 29.700 -0.371 0.000 0.738 427 E HN 0.676 nan 8.360 nan 0.000 0.467 428 D N -0.560 119.734 120.400 -0.177 0.000 2.363 428 D HA -0.132 4.508 4.640 -0.000 0.000 0.226 428 D C 1.222 177.458 176.300 -0.108 0.000 1.020 428 D CA 0.553 54.478 54.000 -0.125 0.000 0.892 428 D CB -0.049 40.700 40.800 -0.085 0.000 0.900 428 D HN 0.299 nan 8.370 nan 0.000 0.531 429 Q N -0.800 118.924 119.800 -0.127 0.000 2.247 429 Q HA 0.341 4.681 4.340 -0.000 0.000 0.211 429 Q C 0.806 176.729 176.000 -0.128 0.000 0.861 429 Q CA 0.238 55.981 55.803 -0.100 0.000 0.949 429 Q CB 1.103 29.793 28.738 -0.080 0.000 1.115 429 Q HN 0.439 nan 8.270 nan 0.000 0.507 430 G N -0.324 108.374 108.800 -0.171 0.000 2.192 430 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.193 430 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.193 430 G C 0.456 175.211 174.900 -0.242 0.000 0.999 430 G CA -0.313 44.682 45.100 -0.176 0.000 0.659 430 G HN 0.719 nan 8.290 nan 0.000 0.503 431 G N -0.258 108.357 108.800 -0.308 0.000 2.760 431 G HA2 0.165 4.125 3.960 -0.000 0.000 0.246 431 G HA3 0.165 4.125 3.960 -0.000 0.000 0.246 431 G C -0.110 174.575 174.900 -0.358 0.000 1.359 431 G CA 0.059 44.965 45.100 -0.324 0.000 0.861 431 G HN 0.822 nan 8.290 nan 0.000 0.541 432 K N -0.592 119.618 120.400 -0.317 0.000 2.180 432 K HA 0.441 4.760 4.320 -0.000 0.000 0.251 432 K C 0.128 176.557 176.600 -0.285 0.000 1.014 432 K CA -0.078 56.014 56.287 -0.326 0.000 0.913 432 K CB 0.323 32.556 32.500 -0.445 0.000 1.008 432 K HN 0.455 nan 8.250 nan 0.000 0.490 433 Y N -0.624 119.685 120.300 0.016 0.000 2.392 433 Y HA 0.008 4.558 4.550 -0.000 0.000 0.323 433 Y C 1.802 177.734 175.900 0.054 0.000 1.291 433 Y CA -0.200 57.915 58.100 0.024 0.000 1.345 433 Y CB 0.762 39.253 38.460 0.051 0.000 1.320 433 Y HN 0.296 nan 8.280 nan 0.000 0.518 434 V N 1.585 121.577 119.914 0.130 0.000 2.546 434 V HA -0.264 3.856 4.120 -0.000 0.000 0.254 434 V C 1.388 177.627 176.094 0.242 0.000 1.076 434 V CA 1.800 64.137 62.300 0.062 0.000 1.087 434 V CB -0.338 31.339 31.823 -0.243 0.000 0.674 434 V HN 0.686 nan 8.190 nan 0.000 0.470 435 M N -0.866 118.866 119.600 0.219 0.000 2.530 435 M HA 0.181 4.661 4.480 -0.000 0.000 0.231 435 M C 0.192 176.734 176.300 0.403 0.000 1.180 435 M CA -0.588 54.826 55.300 0.190 0.000 0.985 435 M CB -1.241 31.423 32.600 0.106 0.000 1.623 435 M HN 0.392 nan 8.290 nan 0.000 0.475 436 Y N 3.639 124.104 120.300 0.274 0.000 2.411 436 Y HA 0.129 4.679 4.550 -0.000 0.000 0.333 436 Y C -1.211 174.769 175.900 0.134 0.000 1.186 436 Y CA -1.348 56.861 58.100 0.182 0.000 1.381 436 Y CB 0.673 39.203 38.460 0.117 0.000 1.273 436 Y HN 0.103 nan 8.280 nan 0.000 0.546 437 P HA -0.120 nan 4.420 nan 0.000 0.222 437 P C -0.190 176.904 177.300 -0.343 0.000 1.147 437 P CA 1.484 64.176 63.100 -0.680 0.000 0.790 437 P CB 0.390 31.611 31.700 -0.799 0.000 0.780 438 I N 0.425 120.881 120.570 -0.191 0.000 2.321 438 I HA 0.292 4.462 4.170 -0.000 0.000 0.291 438 I C 0.533 176.745 176.117 0.159 0.000 0.998 438 I CA -1.321 60.011 61.300 0.053 0.000 1.227 438 I CB 1.478 39.591 38.000 0.189 0.000 1.368 438 I HN -0.154 nan 8.210 nan 0.000 0.466 439 A N 7.026 129.878 122.820 0.053 0.000 2.563 439 A HA 0.197 4.517 4.320 -0.000 0.000 0.256 439 A C 0.411 178.042 177.584 0.079 0.000 1.056 439 A CA -0.172 51.887 52.037 0.038 0.000 0.775 439 A CB -0.415 18.595 19.000 0.017 0.000 0.973 439 A HN 0.649 nan 8.150 nan 0.000 0.516 440 V N 2.023 121.985 119.914 0.081 0.000 3.051 440 V HA 0.347 4.467 4.120 -0.000 0.000 0.306 440 V C 1.322 177.425 176.094 0.015 0.000 1.083 440 V CA 0.331 62.663 62.300 0.054 0.000 1.104 440 V CB 0.790 32.639 31.823 0.044 0.000 1.027 440 V HN 1.317 nan 8.190 nan 0.000 0.483 441 S N 0.928 116.615 115.700 -0.022 0.000 2.406 441 S HA 0.199 4.669 4.470 -0.000 0.000 0.228 441 S C 1.721 176.269 174.600 -0.085 0.000 1.020 441 S CA 0.998 59.160 58.200 -0.063 0.000 0.965 441 S CB -0.328 62.796 63.200 -0.127 0.000 0.798 441 S HN 2.670 nan 8.310 nan 0.000 0.488 442 G N 1.085 109.821 108.800 -0.106 0.000 2.175 442 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.244 442 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.244 442 G C 0.423 175.226 174.900 -0.161 0.000 0.982 442 G CA 0.419 45.463 45.100 -0.094 0.000 0.641 442 G HN 0.509 nan 8.290 nan 0.000 0.527 443 D N 0.422 120.634 120.400 -0.312 0.000 2.183 443 D HA 0.064 4.704 4.640 -0.000 0.000 0.203 443 D C 1.001 177.063 176.300 -0.396 0.000 0.969 443 D CA 0.926 54.681 54.000 -0.409 0.000 0.842 443 D CB -0.070 40.365 40.800 -0.608 0.000 0.957 443 D HN 0.639 nan 8.370 nan 0.000 0.484 444 H N 0.360 119.390 119.070 -0.067 0.000 2.472 444 H HA 0.184 4.739 4.556 -0.000 0.000 0.335 444 H C 1.056 176.324 175.328 -0.099 0.000 1.136 444 H CA -0.291 55.704 56.048 -0.088 0.000 1.264 444 H CB 1.371 31.064 29.762 -0.115 0.000 1.486 444 H HN -0.022 nan 8.280 nan 0.000 0.517 445 E N 1.315 121.536 120.200 0.035 0.000 2.136 445 E HA -0.246 4.104 4.350 -0.000 0.000 0.202 445 E C 0.847 177.407 176.600 -0.066 0.000 1.019 445 E CA 1.501 57.887 56.400 -0.024 0.000 0.819 445 E CB 0.228 29.912 29.700 -0.028 0.000 0.739 445 E HN 0.462 nan 8.360 nan 0.000 0.458 446 N N 0.198 118.810 118.700 -0.148 0.000 2.457 446 N HA -0.048 4.692 4.740 -0.000 0.000 0.180 446 N C 1.000 176.392 175.510 -0.196 0.000 1.050 446 N CA 0.483 53.356 53.050 -0.294 0.000 0.906 446 N CB -0.309 37.684 38.487 -0.824 0.000 0.968 446 N HN 0.285 nan 8.380 nan 0.000 0.445 447 N N 1.056 119.687 118.700 -0.116 0.000 2.192 447 N HA -0.159 4.581 4.740 -0.000 0.000 0.188 447 N C 0.669 176.142 175.510 -0.062 0.000 1.013 447 N CA 0.890 53.901 53.050 -0.066 0.000 0.863 447 N CB 0.012 38.469 38.487 -0.049 0.000 0.990 447 N HN 0.436 nan 8.380 nan 0.000 0.430 448 K N 0.275 120.632 120.400 -0.073 0.000 2.814 448 K HA 0.307 4.627 4.320 -0.000 0.000 0.213 448 K C -0.478 176.031 176.600 -0.151 0.000 1.113 448 K CA -0.034 56.189 56.287 -0.108 0.000 1.145 448 K CB 0.381 32.838 32.500 -0.071 0.000 0.948 448 K HN 0.069 nan 8.250 nan 0.000 0.464 449 M N 0.718 120.251 119.600 -0.112 0.000 2.572 449 M HA 0.408 4.888 4.480 -0.000 0.000 0.299 449 M C -1.215 175.054 176.300 -0.051 0.000 1.205 449 M CA -0.946 54.318 55.300 -0.061 0.000 0.876 449 M CB 1.985 34.666 32.600 0.134 0.000 1.728 449 M HN -0.077 nan 8.290 nan 0.000 0.458 450 F N 0.693 120.632 119.950 -0.017 0.000 2.394 450 F HA 0.410 4.937 4.527 -0.000 0.000 0.340 450 F C 1.009 176.624 175.800 -0.309 0.000 1.105 450 F CA -0.308 57.647 58.000 -0.075 0.000 1.124 450 F CB 1.258 40.206 39.000 -0.087 0.000 1.145 450 F HN 0.570 nan 8.300 nan 0.000 0.505 451 S N 2.052 117.583 115.700 -0.281 0.000 2.626 451 S HA 0.093 4.563 4.470 -0.000 0.000 0.257 451 S C 0.946 175.368 174.600 -0.296 0.000 1.288 451 S CA -0.677 57.044 58.200 -0.798 0.000 0.980 451 S CB 0.745 63.646 63.200 -0.499 0.000 0.975 451 S HN 0.634 nan 8.310 nan 0.000 0.577 452 Q N -0.218 119.423 119.800 -0.264 0.000 2.119 452 Q HA -0.048 4.292 4.340 -0.000 0.000 0.201 452 Q C 2.537 178.519 176.000 -0.030 0.000 0.972 452 Q CA 1.321 57.062 55.803 -0.103 0.000 0.847 452 Q CB -1.229 27.462 28.738 -0.079 0.000 0.903 452 Q HN 0.832 nan 8.270 nan 0.000 0.433 453 c N 0.344 118.931 118.600 -0.021 0.000 2.413 453 c HA -0.100 4.470 4.570 -0.000 0.000 0.276 453 c C 2.972 177.093 174.090 0.051 0.000 1.248 453 c CA 1.085 57.430 56.329 0.027 0.000 1.742 453 c CB -0.976 41.565 42.510 0.051 0.000 2.017 453 c HN 0.468 nan 8.230 nan 0.000 0.481 454 S N 0.224 115.967 115.700 0.072 0.000 2.387 454 S HA -0.131 4.339 4.470 -0.000 0.000 0.226 454 S C 1.868 176.534 174.600 0.110 0.000 1.026 454 S CA 1.104 59.369 58.200 0.108 0.000 0.972 454 S CB -0.216 63.131 63.200 0.244 0.000 0.814 454 S HN 0.635 nan 8.310 nan 0.000 0.477 455 K N 1.162 121.653 120.400 0.152 0.000 2.063 455 K HA -0.131 4.188 4.320 -0.000 0.000 0.208 455 K C 2.421 179.158 176.600 0.227 0.000 1.048 455 K CA 1.328 57.787 56.287 0.286 0.000 0.928 455 K CB -0.192 32.405 32.500 0.162 0.000 0.713 455 K HN 0.411 nan 8.250 nan 0.000 0.442 456 Q N 0.073 119.941 119.800 0.113 0.000 2.084 456 Q HA -0.106 4.234 4.340 -0.000 0.000 0.202 456 Q C 2.252 178.301 176.000 0.082 0.000 0.978 456 Q CA 1.562 57.420 55.803 0.091 0.000 0.844 456 Q CB 0.017 28.779 28.738 0.040 0.000 0.898 456 Q HN 0.176 nan 8.270 nan 0.000 0.426 457 S N 0.664 116.389 115.700 0.043 0.000 2.355 457 S HA -0.074 4.396 4.470 -0.000 0.000 0.222 457 S C 1.954 176.520 174.600 -0.056 0.000 1.031 457 S CA 0.885 59.084 58.200 -0.001 0.000 0.993 457 S CB -0.133 63.071 63.200 0.006 0.000 0.859 457 S HN 0.271 nan 8.310 nan 0.000 0.453 458 I N 0.175 120.693 120.570 -0.087 0.000 2.315 458 I HA -0.171 3.999 4.170 -0.000 0.000 0.248 458 I C 2.265 178.189 176.117 -0.321 0.000 1.117 458 I CA 1.179 62.324 61.300 -0.258 0.000 1.404 458 I CB -0.347 37.331 38.000 -0.537 0.000 1.071 458 I HN 0.283 nan 8.210 nan 0.000 0.419 459 Y N 2.166 122.318 120.300 -0.246 0.000 2.128 459 Y HA -0.334 4.216 4.550 -0.000 0.000 0.284 459 Y C 2.462 178.180 175.900 -0.302 0.000 1.154 459 Y CA 1.836 59.787 58.100 -0.248 0.000 1.149 459 Y CB -0.229 38.164 38.460 -0.111 0.000 0.976 459 Y HN -0.089 nan 8.280 nan 0.000 0.505 460 K N -0.427 119.815 120.400 -0.262 0.000 2.063 460 K HA -0.133 4.187 4.320 -0.000 0.000 0.208 460 K C 2.128 178.512 176.600 -0.360 0.000 1.048 460 K CA 2.187 58.293 56.287 -0.302 0.000 0.928 460 K CB -0.672 31.754 32.500 -0.122 0.000 0.713 460 K HN 0.359 nan 8.250 nan 0.000 0.442 461 T N 0.726 115.094 114.554 -0.311 0.000 2.737 461 T HA -0.030 4.320 4.350 -0.000 0.000 0.265 461 T C 1.801 176.243 174.700 -0.431 0.000 1.038 461 T CA 1.329 63.245 62.100 -0.308 0.000 1.144 461 T CB -0.191 68.535 68.868 -0.237 0.000 0.866 461 T HN 0.106 nan 8.240 nan 0.000 0.434 462 I N 1.043 121.301 120.570 -0.520 0.000 2.163 462 I HA -0.223 3.947 4.170 -0.000 0.000 0.243 462 I C 2.734 178.485 176.117 -0.610 0.000 1.085 462 I CA 1.560 62.473 61.300 -0.646 0.000 1.347 462 I CB -0.455 37.175 38.000 -0.618 0.000 1.044 462 I HN 0.380 nan 8.210 nan 0.000 0.408 463 E N 1.113 120.898 120.200 -0.692 0.000 2.108 463 E HA -0.313 4.037 4.350 -0.000 0.000 0.203 463 E C 2.136 178.506 176.600 -0.384 0.000 1.022 463 E CA 2.585 58.607 56.400 -0.630 0.000 0.823 463 E CB 0.018 29.215 29.700 -0.840 0.000 0.744 463 E HN 0.587 nan 8.360 nan 0.000 0.456 464 S N -0.986 114.498 115.700 -0.360 0.000 2.468 464 S HA 0.093 4.563 4.470 -0.000 0.000 0.226 464 S C 1.775 176.214 174.600 -0.268 0.000 1.051 464 S CA -0.057 57.987 58.200 -0.261 0.000 0.943 464 S CB 0.117 63.188 63.200 -0.215 0.000 0.810 464 S HN 0.043 nan 8.310 nan 0.000 0.509 465 K N 1.971 122.162 120.400 -0.350 0.000 2.228 465 K HA 0.323 4.643 4.320 -0.000 0.000 0.202 465 K C 2.298 178.599 176.600 -0.498 0.000 1.051 465 K CA 0.993 57.065 56.287 -0.357 0.000 0.960 465 K CB -0.822 31.468 32.500 -0.351 0.000 0.743 465 K HN 0.487 nan 8.250 nan 0.000 0.458 466 A N 1.717 124.083 122.820 -0.757 0.000 1.902 466 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 466 A C 2.110 179.557 177.584 -0.229 0.000 1.181 466 A CA 1.376 52.868 52.037 -0.908 0.000 0.623 466 A CB -0.404 18.203 19.000 -0.655 0.000 0.818 466 A HN 0.395 nan 8.150 nan 0.000 0.443 467 Q N -0.897 118.806 119.800 -0.161 0.000 2.167 467 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 467 Q C 2.011 177.985 176.000 -0.043 0.000 0.970 467 Q CA 1.123 56.892 55.803 -0.055 0.000 0.855 467 Q CB -0.118 28.583 28.738 -0.060 0.000 0.911 467 Q HN 0.654 nan 8.270 nan 0.000 0.438 468 E N 0.120 120.270 120.200 -0.084 0.000 2.028 468 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 468 E C 1.723 178.326 176.600 0.004 0.000 0.988 468 E CA 1.689 58.058 56.400 -0.052 0.000 0.799 468 E CB 0.220 29.867 29.700 -0.087 0.000 0.755 468 E HN 0.552 nan 8.360 nan 0.000 0.447 469 c N -1.287 117.349 118.600 0.059 0.000 3.911 469 c HA 0.455 5.025 4.570 -0.000 0.000 0.318 469 c C 0.454 174.702 174.090 0.263 0.000 1.643 469 c CA -0.940 55.466 56.329 0.128 0.000 1.845 469 c CB -1.037 41.528 42.510 0.092 0.000 2.981 469 c HN -0.084 nan 8.230 nan 0.000 0.656 470 F N 3.220 123.155 119.950 -0.025 0.000 2.459 470 F HA 0.524 5.051 4.527 -0.000 0.000 0.346 470 F C 0.898 176.700 175.800 0.004 0.000 1.128 470 F CA 0.307 58.308 58.000 0.003 0.000 1.268 470 F CB 0.514 39.551 39.000 0.063 0.000 1.161 470 F HN 0.376 nan 8.300 nan 0.000 0.583 471 Q N 0.264 120.131 119.800 0.110 0.000 3.156 471 Q HA 0.365 4.705 4.340 -0.000 0.000 0.301 471 Q C -0.949 175.064 176.000 0.022 0.000 1.026 471 Q CA -1.159 54.674 55.803 0.050 0.000 0.827 471 Q CB 1.780 30.521 28.738 0.006 0.000 1.490 471 Q HN 0.658 nan 8.270 nan 0.000 0.492 472 E N 0.803 121.003 120.200 0.001 0.000 2.266 472 E HA 0.285 4.635 4.350 -0.000 0.000 0.277 472 E C -0.699 175.884 176.600 -0.029 0.000 1.018 472 E CA -0.704 55.687 56.400 -0.016 0.000 0.840 472 E CB 1.335 31.028 29.700 -0.012 0.000 1.082 472 E HN 0.374 nan 8.360 nan 0.000 0.395 473 R N 2.818 123.295 120.500 -0.038 0.000 2.449 473 R HA 0.092 4.432 4.340 -0.000 0.000 0.296 473 R C -0.732 175.553 176.300 -0.025 0.000 1.047 473 R CA 0.008 56.086 56.100 -0.036 0.000 1.018 473 R CB 0.563 30.840 30.300 -0.039 0.000 0.962 473 R HN 0.613 nan 8.270 nan 0.000 0.428 474 S N 0.000 115.687 115.700 -0.022 0.000 2.498 474 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 474 S CA 0.000 58.191 58.200 -0.016 0.000 1.107 474 S CB 0.000 63.192 63.200 -0.014 0.000 0.593 474 S HN 0.000 nan 8.310 nan 0.000 0.517