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 3kme_1_B DATA FIRST_RESID 220 DATA SEQUENCE PMKNTcKLLV VADHRFYRYM GRGEESTTTN YLIELIDRVD DIYRNTAWDN DATA SEQUENCE AGFKGYGIQI EQIRILKSPQ EVKPGEKHYN MAKSYPNEEK DAWDVKMLLE DATA SEQUENCE QFSFDIAEEA SKVcLAHLFT YQDFDMGTLG LAYGGSPRAN SHGGVcPKAY DATA SEQUENCE YSPVGKKNIY LNSGLTSTKN YGKTILTKEA DLVTTHELGH NFGAEHDPDG DATA SEQUENCE LAEcAPNEDQ GGKYVMYPIA VSGDHENNKM FSQcSKQSIY KTIESKAQEc DATA SEQUENCE FQER 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 220 P HA 0.000 nan 4.420 nan 0.000 0.216 220 P C 0.000 177.269 177.300 -0.051 0.000 1.155 220 P CA 0.000 63.105 63.100 0.008 0.000 0.800 220 P CB 0.000 31.732 31.700 0.054 0.000 0.726 221 M N 0.687 120.288 119.600 0.001 0.000 2.236 221 M HA 0.424 4.904 4.480 0.000 0.000 0.266 221 M C 1.706 178.015 176.300 0.014 0.000 1.070 221 M CA 2.434 57.732 55.300 -0.004 0.000 1.137 221 M CB -1.881 30.727 32.600 0.014 0.000 1.378 221 M HN 0.351 nan 8.290 nan 0.000 0.426 222 K N 3.061 123.503 120.400 0.070 0.000 2.187 222 K HA 0.423 4.743 4.320 0.000 0.000 0.242 222 K C 0.182 176.943 176.600 0.267 0.000 1.179 222 K CA 0.207 56.586 56.287 0.153 0.000 1.097 222 K CB -1.640 30.957 32.500 0.162 0.000 1.634 222 K HN 0.958 nan 8.250 nan 0.000 0.335 223 N N -1.272 117.493 118.700 0.108 0.000 2.177 223 N HA 0.056 4.796 4.740 0.000 0.000 0.218 223 N C -0.459 175.066 175.510 0.025 0.000 1.182 223 N CA -0.114 52.934 53.050 -0.003 0.000 0.882 223 N CB 0.595 38.782 38.487 -0.499 0.000 1.052 223 N HN 0.190 nan 8.380 nan 0.000 0.519 224 T N 0.573 115.087 114.554 -0.067 0.000 2.824 224 T HA 0.306 4.656 4.350 0.000 0.000 0.282 224 T C -1.012 173.395 174.700 -0.487 0.000 0.993 224 T CA -0.616 61.350 62.100 -0.223 0.000 0.967 224 T CB 1.626 70.431 68.868 -0.104 0.000 0.960 224 T HN 0.271 nan 8.240 nan 0.000 0.441 225 c N 6.015 124.234 118.600 -0.634 0.000 2.225 225 c HA 0.429 4.999 4.570 0.000 0.000 0.328 225 c C 0.267 174.230 174.090 -0.212 0.000 1.187 225 c CA -1.038 54.941 56.329 -0.584 0.000 1.665 225 c CB -1.237 40.892 42.510 -0.636 0.000 2.253 225 c HN 0.650 nan 8.230 nan 0.000 0.497 226 K N 5.823 126.151 120.400 -0.121 0.000 2.350 226 K HA 0.407 4.727 4.320 0.000 0.000 0.279 226 K C -0.371 176.217 176.600 -0.018 0.000 1.027 226 K CA 0.227 56.484 56.287 -0.051 0.000 0.969 226 K CB 0.744 33.228 32.500 -0.027 0.000 0.954 226 K HN 0.721 nan 8.250 nan 0.000 0.474 227 L N 2.817 124.045 121.223 0.008 0.000 2.342 227 L HA 0.449 4.789 4.340 0.000 0.000 0.271 227 L C -0.349 176.562 176.870 0.067 0.000 1.008 227 L CA -1.418 53.452 54.840 0.050 0.000 0.818 227 L CB 1.273 43.374 42.059 0.071 0.000 1.296 227 L HN 0.310 nan 8.230 nan 0.000 0.427 228 L N 3.150 124.430 121.223 0.095 0.000 2.272 228 L HA 0.567 4.907 4.340 0.000 0.000 0.289 228 L C -0.790 176.189 176.870 0.180 0.000 1.032 228 L CA -0.128 54.779 54.840 0.111 0.000 0.810 228 L CB 1.546 43.659 42.059 0.090 0.000 1.205 228 L HN 0.289 nan 8.230 nan 0.000 0.422 229 V N 6.199 126.224 119.914 0.184 0.000 2.384 229 V HA 0.526 4.647 4.120 0.000 0.000 0.287 229 V C -0.344 175.889 176.094 0.232 0.000 1.020 229 V CA -0.573 61.878 62.300 0.253 0.000 0.850 229 V CB 1.771 33.725 31.823 0.220 0.000 0.987 229 V HN 0.573 nan 8.190 nan 0.000 0.436 230 V N 4.183 124.254 119.914 0.261 0.000 2.495 230 V HA 0.791 4.911 4.120 0.000 0.000 0.298 230 V C 0.285 176.491 176.094 0.187 0.000 1.031 230 V CA -0.563 61.877 62.300 0.233 0.000 0.871 230 V CB 1.785 33.801 31.823 0.322 0.000 0.988 230 V HN 0.943 nan 8.190 nan 0.000 0.432 231 A N 3.696 126.621 122.820 0.176 0.000 2.287 231 A HA 0.722 5.042 4.320 0.000 0.000 0.317 231 A C -0.222 177.515 177.584 0.256 0.000 1.220 231 A CA -0.660 51.471 52.037 0.156 0.000 0.835 231 A CB 0.597 19.718 19.000 0.202 0.000 1.180 231 A HN 0.906 nan 8.150 nan 0.000 0.500 232 D N 1.449 122.013 120.400 0.273 0.000 2.433 232 D HA -0.002 4.638 4.640 0.000 0.000 0.255 232 D C 1.357 177.816 176.300 0.266 0.000 1.226 232 D CA 0.116 54.281 54.000 0.276 0.000 1.015 232 D CB 0.069 41.021 40.800 0.254 0.000 1.091 232 D HN 0.697 nan 8.370 nan 0.000 0.527 233 H N 0.091 119.289 119.070 0.214 0.000 2.387 233 H HA -0.075 4.481 4.556 0.000 0.000 0.299 233 H C 1.490 176.973 175.328 0.259 0.000 1.099 233 H CA 1.203 57.375 56.048 0.206 0.000 1.315 233 H CB -0.124 29.714 29.762 0.126 0.000 1.380 233 H HN 0.366 nan 8.280 nan 0.000 0.513 234 R N -0.440 119.877 120.500 -0.305 0.000 2.075 234 R HA -0.066 4.274 4.340 0.000 0.000 0.232 234 R C 2.383 178.808 176.300 0.208 0.000 1.126 234 R CA 1.406 57.525 56.100 0.032 0.000 0.963 234 R CB -0.409 29.926 30.300 0.059 0.000 0.858 234 R HN 0.255 nan 8.270 nan 0.000 0.435 235 F N 0.467 120.480 119.950 0.106 0.000 2.113 235 F HA -0.250 4.277 4.527 0.000 0.000 0.297 235 F C 2.272 178.077 175.800 0.008 0.000 1.103 235 F CA 1.363 59.415 58.000 0.086 0.000 1.248 235 F CB -0.467 38.615 39.000 0.138 0.000 0.999 235 F HN -0.031 nan 8.300 nan 0.000 0.475 236 Y N 1.155 121.531 120.300 0.127 0.000 2.114 236 Y HA -0.321 4.229 4.550 0.000 0.000 0.282 236 Y C 2.650 178.453 175.900 -0.162 0.000 1.165 236 Y CA 3.228 61.339 58.100 0.020 0.000 1.148 236 Y CB -1.088 37.423 38.460 0.084 0.000 0.972 236 Y HN 0.019 nan 8.280 nan 0.000 0.504 237 R N -0.596 119.762 120.500 -0.235 0.000 2.061 237 R HA -0.136 4.204 4.340 0.000 0.000 0.230 237 R C 2.162 178.035 176.300 -0.711 0.000 1.140 237 R CA 2.062 57.838 56.100 -0.540 0.000 0.940 237 R CB -2.233 27.715 30.300 -0.587 0.000 0.839 237 R HN 0.657 nan 8.270 nan 0.000 0.429 238 Y N -0.279 119.738 120.300 -0.471 0.000 2.475 238 Y HA 0.143 4.693 4.550 0.000 0.000 0.289 238 Y C 2.368 177.786 175.900 -0.803 0.000 1.121 238 Y CA 0.930 58.597 58.100 -0.721 0.000 1.257 238 Y CB 0.342 38.092 38.460 -1.184 0.000 1.026 238 Y HN 0.091 nan 8.280 nan 0.000 0.555 239 M N -1.835 117.298 119.600 -0.778 0.000 2.653 239 M HA 0.289 4.769 4.480 0.000 0.000 0.259 239 M C 1.913 177.790 176.300 -0.705 0.000 1.244 239 M CA 0.827 55.572 55.300 -0.925 0.000 1.163 239 M CB -0.725 30.829 32.600 -1.743 0.000 1.309 239 M HN 0.230 nan 8.290 nan 0.000 0.509 240 G N -0.004 108.435 108.800 -0.601 0.000 3.189 240 G HA2 0.239 4.200 3.960 0.000 0.000 0.225 240 G HA3 0.239 4.200 3.960 0.000 0.000 0.225 240 G C 0.959 175.625 174.900 -0.391 0.000 1.159 240 G CA 0.560 45.431 45.100 -0.381 0.000 0.763 240 G HN 0.583 nan 8.290 nan 0.000 0.549 241 R N -0.243 120.009 120.500 -0.413 0.000 3.627 241 R HA -0.041 4.299 4.340 0.000 0.000 0.281 241 R C 1.883 177.939 176.300 -0.407 0.000 1.140 241 R CA 1.749 57.638 56.100 -0.350 0.000 0.761 241 R CB -2.668 27.496 30.300 -0.226 0.000 1.181 241 R HN 2.212 nan 8.270 nan 0.000 0.472 242 G N -1.960 106.449 108.800 -0.653 0.000 2.168 242 G HA2 -0.263 3.697 3.960 0.000 0.000 0.257 242 G HA3 -0.263 3.697 3.960 0.000 0.000 0.257 242 G C -0.087 174.395 174.900 -0.697 0.000 0.997 242 G CA 0.705 45.318 45.100 -0.811 0.000 0.708 242 G HN 1.226 nan 8.290 nan 0.000 0.520 243 E N -0.774 119.080 120.200 -0.576 0.000 2.187 243 E HA 0.430 4.780 4.350 0.000 0.000 0.268 243 E C 0.797 177.381 176.600 -0.028 0.000 0.896 243 E CA -0.562 55.725 56.400 -0.190 0.000 0.766 243 E CB 1.860 31.490 29.700 -0.116 0.000 1.142 243 E HN 0.270 nan 8.360 nan 0.000 0.408 244 E N 1.828 122.153 120.200 0.207 0.000 2.072 244 E HA -0.194 4.156 4.350 0.000 0.000 0.191 244 E C 1.743 178.427 176.600 0.141 0.000 0.985 244 E CA 1.758 58.317 56.400 0.264 0.000 0.801 244 E CB 0.195 30.020 29.700 0.208 0.000 0.750 244 E HN 0.547 nan 8.360 nan 0.000 0.452 245 S N -0.336 115.415 115.700 0.084 0.000 2.356 245 S HA -0.165 4.305 4.470 0.000 0.000 0.223 245 S C 2.124 176.758 174.600 0.056 0.000 1.032 245 S CA 1.686 59.922 58.200 0.060 0.000 1.005 245 S CB -0.841 62.382 63.200 0.038 0.000 0.867 245 S HN 0.201 nan 8.310 nan 0.000 0.449 246 T N 2.272 116.844 114.554 0.031 0.000 2.708 246 T HA -0.086 4.264 4.350 0.000 0.000 0.266 246 T C 2.042 176.786 174.700 0.074 0.000 1.037 246 T CA 1.970 64.084 62.100 0.023 0.000 1.146 246 T CB -1.120 67.721 68.868 -0.044 0.000 0.865 246 T HN 0.601 nan 8.240 nan 0.000 0.435 247 T N 2.031 116.631 114.554 0.078 0.000 2.652 247 T HA -0.135 4.216 4.350 0.000 0.000 0.267 247 T C 2.318 177.152 174.700 0.222 0.000 1.039 247 T CA 1.799 64.008 62.100 0.181 0.000 1.153 247 T CB -0.873 68.152 68.868 0.262 0.000 0.863 247 T HN 0.413 nan 8.240 nan 0.000 0.428 248 T N 2.866 117.515 114.554 0.157 0.000 2.652 248 T HA -0.135 4.215 4.350 0.000 0.000 0.267 248 T C 2.042 176.797 174.700 0.092 0.000 1.039 248 T CA 1.233 63.400 62.100 0.112 0.000 1.153 248 T CB -0.467 68.455 68.868 0.090 0.000 0.863 248 T HN 0.331 nan 8.240 nan 0.000 0.428 249 N N 0.418 119.172 118.700 0.089 0.000 2.120 249 N HA -0.095 4.645 4.740 0.000 0.000 0.188 249 N C 1.612 177.162 175.510 0.066 0.000 1.024 249 N CA 1.043 54.129 53.050 0.060 0.000 0.852 249 N CB -0.612 37.904 38.487 0.048 0.000 1.003 249 N HN 0.465 nan 8.380 nan 0.000 0.424 250 Y N 1.838 122.149 120.300 0.017 0.000 2.128 250 Y HA -0.140 4.410 4.550 0.000 0.000 0.284 250 Y C 2.244 178.132 175.900 -0.020 0.000 1.154 250 Y CA 1.505 59.620 58.100 0.025 0.000 1.149 250 Y CB -0.406 38.103 38.460 0.081 0.000 0.976 250 Y HN -0.034 nan 8.280 nan 0.000 0.505 251 L N -0.722 120.583 121.223 0.137 0.000 2.056 251 L HA -0.202 4.138 4.340 0.000 0.000 0.207 251 L C 2.422 179.231 176.870 -0.102 0.000 1.078 251 L CA 1.222 56.000 54.840 -0.104 0.000 0.749 251 L CB -0.584 41.352 42.059 -0.205 0.000 0.901 251 L HN 0.246 nan 8.230 nan 0.000 0.433 252 I N -0.112 120.433 120.570 -0.041 0.000 2.127 252 I HA -0.301 3.869 4.170 0.000 0.000 0.241 252 I C 2.573 178.656 176.117 -0.056 0.000 1.075 252 I CA 1.529 62.809 61.300 -0.033 0.000 1.334 252 I CB -0.296 37.699 38.000 -0.009 0.000 1.040 252 I HN 0.303 nan 8.210 nan 0.000 0.405 253 E N 0.577 120.726 120.200 -0.085 0.000 2.072 253 E HA -0.245 4.105 4.350 0.000 0.000 0.191 253 E C 2.247 178.770 176.600 -0.127 0.000 0.985 253 E CA 1.157 57.493 56.400 -0.107 0.000 0.801 253 E CB -0.179 29.440 29.700 -0.136 0.000 0.750 253 E HN 0.447 nan 8.360 nan 0.000 0.452 254 L N 1.171 122.280 121.223 -0.190 0.000 1.989 254 L HA -0.214 4.127 4.340 0.000 0.000 0.211 254 L C 2.275 179.119 176.870 -0.043 0.000 1.071 254 L CA 1.200 55.954 54.840 -0.143 0.000 0.749 254 L CB -0.173 41.788 42.059 -0.164 0.000 0.890 254 L HN 0.103 nan 8.230 nan 0.000 0.431 255 I N 0.308 120.854 120.570 -0.039 0.000 2.208 255 I HA -0.328 3.842 4.170 0.000 0.000 0.245 255 I C 2.269 178.385 176.117 -0.002 0.000 1.097 255 I CA 1.960 63.258 61.300 -0.003 0.000 1.363 255 I CB -1.511 36.489 38.000 -0.000 0.000 1.051 255 I HN 0.487 nan 8.210 nan 0.000 0.413 256 D N 0.751 121.142 120.400 -0.015 0.000 2.117 256 D HA -0.191 4.450 4.640 0.000 0.000 0.197 256 D C 2.369 178.674 176.300 0.008 0.000 0.987 256 D CA 1.376 55.372 54.000 -0.006 0.000 0.829 256 D CB 0.090 40.880 40.800 -0.017 0.000 0.961 256 D HN 0.205 nan 8.370 nan 0.000 0.460 257 R N -0.340 120.160 120.500 -0.000 0.000 2.090 257 R HA -0.025 4.315 4.340 0.000 0.000 0.228 257 R C 2.419 178.753 176.300 0.056 0.000 1.110 257 R CA 0.904 57.012 56.100 0.014 0.000 0.973 257 R CB -0.235 30.060 30.300 -0.009 0.000 0.869 257 R HN 0.164 nan 8.270 nan 0.000 0.440 258 V N 1.434 121.392 119.914 0.074 0.000 2.343 258 V HA -0.243 3.877 4.120 0.000 0.000 0.247 258 V C 1.871 178.098 176.094 0.221 0.000 1.051 258 V CA 2.129 64.520 62.300 0.152 0.000 1.036 258 V CB -0.505 31.398 31.823 0.133 0.000 0.654 258 V HN 0.301 nan 8.190 nan 0.000 0.451 259 D N 0.168 120.636 120.400 0.115 0.000 2.123 259 D HA -0.215 4.425 4.640 0.000 0.000 0.196 259 D C 1.749 178.142 176.300 0.156 0.000 0.992 259 D CA 1.428 55.498 54.000 0.117 0.000 0.833 259 D CB -0.143 40.682 40.800 0.041 0.000 0.954 259 D HN 0.397 nan 8.370 nan 0.000 0.455 260 D N -0.259 120.203 120.400 0.103 0.000 2.133 260 D HA -0.156 4.484 4.640 0.000 0.000 0.195 260 D C 2.217 178.572 176.300 0.092 0.000 0.997 260 D CA 0.752 54.798 54.000 0.077 0.000 0.840 260 D CB -0.282 40.543 40.800 0.042 0.000 0.947 260 D HN 0.394 nan 8.370 nan 0.000 0.452 261 I N -0.196 120.446 120.570 0.120 0.000 2.142 261 I HA -0.306 3.864 4.170 0.000 0.000 0.240 261 I C 2.177 178.346 176.117 0.087 0.000 1.078 261 I CA 1.014 62.359 61.300 0.076 0.000 1.343 261 I CB -0.307 37.721 38.000 0.047 0.000 1.046 261 I HN -0.010 nan 8.210 nan 0.000 0.405 262 Y N 1.035 121.421 120.300 0.142 0.000 2.097 262 Y HA -0.234 4.316 4.550 0.000 0.000 0.282 262 Y C 2.787 178.776 175.900 0.149 0.000 1.152 262 Y CA 1.410 59.628 58.100 0.196 0.000 1.136 262 Y CB -0.404 38.139 38.460 0.138 0.000 0.975 262 Y HN 0.008 nan 8.280 nan 0.000 0.498 263 R N 0.083 120.733 120.500 0.251 0.000 2.105 263 R HA -0.154 4.186 4.340 0.000 0.000 0.239 263 R C 1.421 177.758 176.300 0.061 0.000 1.135 263 R CA 1.263 57.452 56.100 0.148 0.000 0.967 263 R CB -0.969 29.386 30.300 0.092 0.000 0.861 263 R HN 0.407 nan 8.270 nan 0.000 0.442 264 N N 0.404 119.115 118.700 0.018 0.000 2.467 264 N HA -0.030 4.711 4.740 0.000 0.000 0.184 264 N C -0.207 175.229 175.510 -0.123 0.000 1.106 264 N CA 0.400 53.429 53.050 -0.035 0.000 0.892 264 N CB 0.204 38.678 38.487 -0.023 0.000 0.969 264 N HN 0.102 nan 8.380 nan 0.000 0.454 265 T N 0.936 115.345 114.554 -0.241 0.000 2.794 265 T HA 0.383 4.733 4.350 0.000 0.000 0.296 265 T C 0.232 174.536 174.700 -0.659 0.000 0.949 265 T CA -0.478 61.280 62.100 -0.569 0.000 1.101 265 T CB 1.375 69.615 68.868 -1.047 0.000 0.905 265 T HN 0.065 nan 8.240 nan 0.000 0.516 266 A N 3.396 125.955 122.820 -0.435 0.000 2.478 266 A HA 0.360 4.680 4.320 0.000 0.000 0.327 266 A C 0.696 178.171 177.584 -0.181 0.000 1.431 266 A CA -0.873 51.046 52.037 -0.197 0.000 1.014 266 A CB -0.300 18.665 19.000 -0.058 0.000 1.143 266 A HN 1.105 nan 8.150 nan 0.000 0.532 267 W N 1.107 122.550 121.300 0.238 0.000 2.387 267 W HA -0.153 4.507 4.660 0.000 0.000 0.272 267 W C 1.213 177.782 176.519 0.084 0.000 1.224 267 W CA 1.266 58.756 57.345 0.242 0.000 1.210 267 W CB 0.134 29.872 29.460 0.462 0.000 1.125 267 W HN 0.820 nan 8.180 nan 0.000 0.572 268 D N -1.543 118.967 120.400 0.183 0.000 2.431 268 D HA -0.044 4.596 4.640 0.000 0.000 0.213 268 D C 0.244 176.502 176.300 -0.070 0.000 1.130 268 D CA 0.140 54.047 54.000 -0.155 0.000 0.834 268 D CB -1.042 39.627 40.800 -0.217 0.000 0.985 268 D HN 0.093 nan 8.370 nan 0.000 0.504 269 N N -0.140 118.550 118.700 -0.017 0.000 2.747 269 N HA -0.180 4.560 4.740 0.000 0.000 0.249 269 N C 0.217 175.726 175.510 -0.000 0.000 1.107 269 N CA 0.927 53.961 53.050 -0.027 0.000 0.707 269 N CB -1.244 37.216 38.487 -0.045 0.000 1.054 269 N HN 0.551 nan 8.380 nan 0.000 0.555 270 A N -0.168 122.676 122.820 0.041 0.000 2.364 270 A HA 0.744 5.064 4.320 0.000 0.000 0.193 270 A C 1.310 178.948 177.584 0.089 0.000 1.530 270 A CA 0.658 52.730 52.037 0.057 0.000 1.613 270 A CB -0.309 18.729 19.000 0.063 0.000 1.767 270 A HN 0.264 nan 8.150 nan 0.000 0.657 271 G N -1.233 107.655 108.800 0.147 0.000 3.377 271 G HA2 0.362 4.322 3.960 0.000 0.000 0.257 271 G HA3 0.362 4.322 3.960 0.000 0.000 0.257 271 G C -0.217 174.838 174.900 0.260 0.000 1.038 271 G CA 0.049 45.245 45.100 0.159 0.000 0.809 271 G HN 0.294 nan 8.290 nan 0.000 0.526 272 F N 3.589 123.657 119.950 0.196 0.000 2.659 272 F HA 0.369 4.896 4.527 0.000 0.000 0.360 272 F C 1.062 177.114 175.800 0.421 0.000 1.218 272 F CA -0.757 57.451 58.000 0.348 0.000 1.317 272 F CB -0.236 39.032 39.000 0.447 0.000 1.697 272 F HN 0.076 nan 8.300 nan 0.000 0.637 273 K N 0.129 120.642 120.400 0.188 0.000 2.246 273 K HA 0.817 5.137 4.320 0.000 0.000 0.239 273 K C 0.633 177.267 176.600 0.056 0.000 1.089 273 K CA -0.538 55.837 56.287 0.147 0.000 0.892 273 K CB 1.131 33.655 32.500 0.041 0.000 1.334 273 K HN 0.220 nan 8.250 nan 0.000 0.507 274 G N -0.583 108.247 108.800 0.051 0.000 2.141 274 G HA2 -0.236 3.724 3.960 0.000 0.000 0.242 274 G HA3 -0.236 3.724 3.960 0.000 0.000 0.242 274 G C -0.881 173.945 174.900 -0.123 0.000 0.982 274 G CA 0.214 45.276 45.100 -0.064 0.000 0.662 274 G HN 0.458 nan 8.290 nan 0.000 0.527 275 Y N 0.421 120.835 120.300 0.190 0.000 2.308 275 Y HA 0.572 5.122 4.550 0.000 0.000 0.329 275 Y C 1.110 177.185 175.900 0.292 0.000 1.111 275 Y CA 0.762 59.020 58.100 0.264 0.000 1.179 275 Y CB 1.902 40.603 38.460 0.403 0.000 1.201 275 Y HN 0.452 nan 8.280 nan 0.000 0.483 276 G N 1.973 110.944 108.800 0.285 0.000 2.588 276 G HA2 0.527 4.487 3.960 0.000 0.000 0.281 276 G HA3 0.527 4.487 3.960 0.000 0.000 0.281 276 G C -1.561 173.322 174.900 -0.029 0.000 1.223 276 G CA -0.699 44.487 45.100 0.144 0.000 0.871 276 G HN 0.700 nan 8.290 nan 0.000 0.492 277 I N -2.760 117.757 120.570 -0.090 0.000 3.002 277 I HA 0.917 5.088 4.170 0.000 0.000 0.310 277 I C -1.067 175.010 176.117 -0.066 0.000 1.087 277 I CA -1.024 60.210 61.300 -0.110 0.000 1.017 277 I CB 2.536 40.437 38.000 -0.165 0.000 1.226 277 I HN 0.648 nan 8.210 nan 0.000 0.443 278 Q N 2.755 122.522 119.800 -0.054 0.000 2.378 278 Q HA 0.476 4.816 4.340 0.000 0.000 0.262 278 Q C -1.849 174.143 176.000 -0.013 0.000 0.978 278 Q CA -0.629 55.156 55.803 -0.030 0.000 0.918 278 Q CB 2.762 31.481 28.738 -0.032 0.000 1.415 278 Q HN 0.770 nan 8.270 nan 0.000 0.409 279 I N 3.161 123.733 120.570 0.003 0.000 2.533 279 I HA -0.010 4.160 4.170 0.000 0.000 0.284 279 I C 1.154 177.281 176.117 0.016 0.000 1.109 279 I CA 0.578 61.890 61.300 0.020 0.000 1.412 279 I CB 0.838 38.854 38.000 0.027 0.000 1.396 279 I HN 0.811 nan 8.210 nan 0.000 0.543 280 E N 4.682 124.895 120.200 0.022 0.000 2.206 280 E HA 0.076 4.426 4.350 0.000 0.000 0.195 280 E C 0.378 176.993 176.600 0.026 0.000 0.935 280 E CA 0.295 56.705 56.400 0.017 0.000 0.875 280 E CB 0.700 30.406 29.700 0.010 0.000 0.841 280 E HN 0.677 nan 8.360 nan 0.000 0.477 281 Q N 0.447 120.271 119.800 0.040 0.000 2.345 281 Q HA 0.435 4.775 4.340 0.000 0.000 0.275 281 Q C -1.705 174.337 176.000 0.069 0.000 1.063 281 Q CA -0.566 55.266 55.803 0.048 0.000 0.819 281 Q CB 1.978 30.743 28.738 0.045 0.000 1.356 281 Q HN 0.109 nan 8.270 nan 0.000 0.418 282 I N 1.975 122.586 120.570 0.069 0.000 2.389 282 I HA 0.590 4.760 4.170 0.000 0.000 0.288 282 I C -0.048 176.125 176.117 0.093 0.000 0.999 282 I CA -0.408 60.943 61.300 0.084 0.000 1.129 282 I CB 1.750 39.791 38.000 0.070 0.000 1.288 282 I HN 0.636 nan 8.210 nan 0.000 0.444 283 R N 6.096 126.668 120.500 0.120 0.000 2.288 283 R HA 0.780 5.121 4.340 0.000 0.000 0.326 283 R C -1.105 175.277 176.300 0.138 0.000 0.959 283 R CA -0.475 55.700 56.100 0.126 0.000 0.834 283 R CB 0.582 30.976 30.300 0.157 0.000 1.157 283 R HN 0.623 nan 8.270 nan 0.000 0.470 284 I N 3.027 123.659 120.570 0.103 0.000 2.330 284 I HA 0.328 4.498 4.170 0.000 0.000 0.289 284 I C -0.095 176.028 176.117 0.010 0.000 1.001 284 I CA -0.511 60.847 61.300 0.095 0.000 1.193 284 I CB 1.880 39.949 38.000 0.114 0.000 1.345 284 I HN 0.532 nan 8.210 nan 0.000 0.461 285 L N 7.425 128.669 121.223 0.034 0.000 2.288 285 L HA 0.382 4.722 4.340 0.000 0.000 0.283 285 L C 1.224 177.994 176.870 -0.167 0.000 1.072 285 L CA -0.457 54.375 54.840 -0.013 0.000 0.862 285 L CB 0.251 42.372 42.059 0.103 0.000 1.245 285 L HN 0.625 nan 8.230 nan 0.000 0.432 286 K N 1.630 121.774 120.400 -0.427 0.000 2.209 286 K HA -0.017 4.303 4.320 0.000 0.000 0.204 286 K C 0.980 177.408 176.600 -0.286 0.000 1.048 286 K CA 1.102 56.885 56.287 -0.839 0.000 0.940 286 K CB 0.082 32.169 32.500 -0.688 0.000 0.729 286 K HN 0.751 nan 8.250 nan 0.000 0.451 287 S N 1.302 116.929 115.700 -0.121 0.000 2.570 287 S HA 0.491 4.961 4.470 0.000 0.000 0.286 287 S C -2.820 171.707 174.600 -0.121 0.000 1.099 287 S CA -1.978 56.181 58.200 -0.068 0.000 0.913 287 S CB 1.233 64.382 63.200 -0.085 0.000 1.085 287 S HN -0.275 nan 8.310 nan 0.000 0.480 288 P HA 0.281 nan 4.420 nan 0.000 0.269 288 P C -0.819 176.343 177.300 -0.230 0.000 1.209 288 P CA -0.143 62.645 63.100 -0.520 0.000 0.776 288 P CB 0.382 31.685 31.700 -0.662 0.000 0.876 289 Q N 1.387 121.079 119.800 -0.180 0.000 2.304 289 Q HA 0.370 4.711 4.340 0.000 0.000 0.260 289 Q C 0.065 175.975 176.000 -0.150 0.000 0.965 289 Q CA 0.044 55.707 55.803 -0.233 0.000 0.898 289 Q CB -0.149 28.291 28.738 -0.495 0.000 1.196 289 Q HN 0.496 nan 8.270 nan 0.000 0.402 290 E N 2.467 122.588 120.200 -0.132 0.000 2.324 290 E HA 0.470 4.821 4.350 0.000 0.000 0.271 290 E C -0.617 175.950 176.600 -0.054 0.000 1.028 290 E CA 0.119 56.473 56.400 -0.076 0.000 0.890 290 E CB 0.450 30.112 29.700 -0.063 0.000 1.004 290 E HN 0.710 nan 8.360 nan 0.000 0.431 291 V N -1.879 118.026 119.914 -0.016 0.000 2.680 291 V HA 0.972 5.092 4.120 0.000 0.000 0.309 291 V C 0.351 176.451 176.094 0.010 0.000 1.052 291 V CA -0.884 61.422 62.300 0.011 0.000 0.908 291 V CB 0.685 32.535 31.823 0.044 0.000 1.001 291 V HN 1.026 nan 8.190 nan 0.000 0.431 292 K N 3.048 123.457 120.400 0.014 0.000 2.138 292 K HA 0.712 5.032 4.320 0.000 0.000 0.251 292 K C -2.649 173.958 176.600 0.011 0.000 1.015 292 K CA -1.527 54.766 56.287 0.011 0.000 0.917 292 K CB -0.626 31.883 32.500 0.014 0.000 1.021 292 K HN 0.812 nan 8.250 nan 0.000 0.485 293 P HA 0.245 nan 4.420 nan 0.000 0.267 293 P C 0.842 178.147 177.300 0.008 0.000 1.209 293 P CA 1.423 64.529 63.100 0.010 0.000 0.763 293 P CB 0.825 32.531 31.700 0.010 0.000 0.816 294 G N 1.589 110.394 108.800 0.007 0.000 2.199 294 G HA2 -0.255 3.705 3.960 0.000 0.000 0.254 294 G HA3 -0.255 3.705 3.960 0.000 0.000 0.254 294 G C 0.164 175.045 174.900 -0.031 0.000 0.982 294 G CA -0.133 44.967 45.100 -0.001 0.000 0.632 294 G HN 0.606 nan 8.290 nan 0.000 0.529 295 E N 0.913 121.100 120.200 -0.022 0.000 2.283 295 E HA 0.595 4.945 4.350 0.000 0.000 0.271 295 E C 0.267 176.847 176.600 -0.035 0.000 1.031 295 E CA -0.618 55.768 56.400 -0.023 0.000 0.868 295 E CB 0.534 30.245 29.700 0.019 0.000 1.094 295 E HN 0.508 nan 8.360 nan 0.000 0.401 296 K N 2.466 122.849 120.400 -0.028 0.000 2.477 296 K HA 0.467 4.787 4.320 0.000 0.000 0.255 296 K C -1.103 175.631 176.600 0.223 0.000 0.952 296 K CA -0.973 55.338 56.287 0.039 0.000 0.826 296 K CB 2.200 34.594 32.500 -0.178 0.000 1.331 296 K HN 0.464 nan 8.250 nan 0.000 0.437 297 H N 1.469 120.681 119.070 0.236 0.000 3.038 297 H HA 0.047 4.603 4.556 0.000 0.000 0.362 297 H C -0.197 175.297 175.328 0.278 0.000 1.167 297 H CA -0.671 55.504 56.048 0.213 0.000 1.197 297 H CB 1.317 31.127 29.762 0.080 0.000 1.840 297 H HN 0.829 nan 8.280 nan 0.000 0.540 298 Y N 3.046 123.285 120.300 -0.102 0.000 2.315 298 Y HA -0.141 4.409 4.550 0.000 0.000 0.288 298 Y C 1.189 177.212 175.900 0.204 0.000 1.154 298 Y CA 1.689 59.720 58.100 -0.114 0.000 1.229 298 Y CB -0.317 38.048 38.460 -0.158 0.000 0.980 298 Y HN 0.342 nan 8.280 nan 0.000 0.540 299 N N 1.028 119.739 118.700 0.018 0.000 2.270 299 N HA 0.071 4.811 4.740 0.000 0.000 0.198 299 N C 0.215 175.913 175.510 0.313 0.000 1.117 299 N CA -0.006 53.157 53.050 0.189 0.000 0.845 299 N CB -0.256 38.200 38.487 -0.052 0.000 0.980 299 N HN 0.590 nan 8.380 nan 0.000 0.486 300 M N -1.641 118.173 119.600 0.356 0.000 2.232 300 M HA 0.301 4.781 4.480 0.000 0.000 0.321 300 M C 1.211 177.688 176.300 0.294 0.000 1.101 300 M CA 0.086 55.531 55.300 0.242 0.000 1.181 300 M CB 0.826 33.579 32.600 0.255 0.000 1.432 300 M HN -0.084 nan 8.290 nan 0.000 0.457 301 A N 1.902 124.789 122.820 0.111 0.000 1.877 301 A HA 0.089 4.410 4.320 0.000 0.000 0.216 301 A C 1.470 179.195 177.584 0.235 0.000 1.186 301 A CA 2.103 54.220 52.037 0.134 0.000 0.620 301 A CB -1.077 17.937 19.000 0.023 0.000 0.822 301 A HN 0.928 nan 8.150 nan 0.000 0.443 302 K N 0.223 120.721 120.400 0.164 0.000 2.202 302 K HA 0.562 4.882 4.320 0.000 0.000 0.264 302 K C 0.118 176.774 176.600 0.093 0.000 1.010 302 K CA 0.115 56.468 56.287 0.111 0.000 0.940 302 K CB 0.152 32.684 32.500 0.053 0.000 0.983 302 K HN 0.343 nan 8.250 nan 0.000 0.475 303 S N -0.349 115.343 115.700 -0.013 0.000 2.632 303 S HA 0.590 5.060 4.470 0.000 0.000 0.271 303 S C -1.043 173.260 174.600 -0.495 0.000 1.260 303 S CA -0.313 57.753 58.200 -0.224 0.000 1.010 303 S CB 0.279 63.453 63.200 -0.044 0.000 0.965 303 S HN 0.573 nan 8.310 nan 0.000 0.534 304 Y N 2.935 122.483 120.300 -1.253 0.000 2.457 304 Y HA 0.411 4.961 4.550 0.000 0.000 0.343 304 Y C -2.107 173.470 175.900 -0.539 0.000 0.994 304 Y CA -2.035 55.459 58.100 -1.010 0.000 1.031 304 Y CB 2.143 39.706 38.460 -1.496 0.000 1.246 304 Y HN 0.419 nan 8.280 nan 0.000 0.449 305 P HA -0.056 nan 4.420 nan 0.000 0.227 305 P C -0.323 176.601 177.300 -0.626 0.000 1.161 305 P CA 0.867 63.221 63.100 -1.243 0.000 0.788 305 P CB 0.461 31.648 31.700 -0.855 0.000 0.822 306 N N 0.992 119.481 118.700 -0.353 0.000 2.462 306 N HA 0.031 4.771 4.740 0.000 0.000 0.242 306 N C 0.934 176.353 175.510 -0.152 0.000 1.010 306 N CA -0.053 52.875 53.050 -0.203 0.000 0.939 306 N CB 0.638 39.049 38.487 -0.126 0.000 1.127 306 N HN -0.027 nan 8.380 nan 0.000 0.509 307 E N 2.632 122.758 120.200 -0.124 0.000 2.110 307 E HA -0.246 4.104 4.350 0.000 0.000 0.193 307 E C 1.303 177.881 176.600 -0.037 0.000 0.988 307 E CA 1.685 58.044 56.400 -0.068 0.000 0.804 307 E CB 0.358 30.033 29.700 -0.042 0.000 0.745 307 E HN 0.770 nan 8.360 nan 0.000 0.458 308 E N 0.582 120.759 120.200 -0.038 0.000 2.268 308 E HA -0.061 4.289 4.350 0.000 0.000 0.195 308 E C 1.106 177.697 176.600 -0.015 0.000 0.995 308 E CA 1.391 57.779 56.400 -0.021 0.000 0.836 308 E CB -0.758 28.928 29.700 -0.023 0.000 0.763 308 E HN 0.346 nan 8.360 nan 0.000 0.491 309 K N 1.134 121.521 120.400 -0.022 0.000 2.144 309 K HA 0.379 4.699 4.320 0.000 0.000 0.270 309 K C 0.679 177.280 176.600 0.001 0.000 1.005 309 K CA 0.134 56.415 56.287 -0.011 0.000 0.932 309 K CB 0.683 33.178 32.500 -0.008 0.000 1.021 309 K HN 0.244 nan 8.250 nan 0.000 0.462 310 D N 0.111 120.506 120.400 -0.008 0.000 2.182 310 D HA -0.027 4.613 4.640 0.000 0.000 0.201 310 D C 0.601 176.905 176.300 0.007 0.000 0.986 310 D CA 2.024 56.015 54.000 -0.015 0.000 0.847 310 D CB 0.169 40.928 40.800 -0.069 0.000 0.942 310 D HN 0.811 nan 8.370 nan 0.000 0.467 311 A N -1.294 121.539 122.820 0.022 0.000 2.354 311 A HA 0.530 4.851 4.320 0.000 0.000 0.321 311 A C -0.977 176.778 177.584 0.286 0.000 1.125 311 A CA -0.773 51.331 52.037 0.112 0.000 0.799 311 A CB 0.435 19.408 19.000 -0.044 0.000 1.293 311 A HN 0.225 nan 8.150 nan 0.000 0.452 312 W N 0.504 121.936 121.300 0.219 0.000 2.049 312 W HA 0.221 4.882 4.660 0.001 0.000 0.356 312 W C 0.815 177.472 176.519 0.231 0.000 1.323 312 W CA 0.668 58.155 57.345 0.237 0.000 1.336 312 W CB 0.439 30.072 29.460 0.287 0.000 1.176 312 W HN 0.681 nan 8.180 nan 0.000 0.623 313 D N 1.282 121.926 120.400 0.407 0.000 2.371 313 D HA -0.066 4.574 4.640 0.000 0.000 0.256 313 D C 1.057 177.481 176.300 0.207 0.000 1.193 313 D CA 0.001 54.140 54.000 0.233 0.000 0.881 313 D CB 1.609 42.498 40.800 0.149 0.000 1.143 313 D HN 0.291 nan 8.370 nan 0.000 0.473 314 V N 5.382 125.257 119.914 -0.066 0.000 2.324 314 V HA -0.253 3.867 4.120 0.000 0.000 0.250 314 V C 2.434 178.390 176.094 -0.230 0.000 1.060 314 V CA 1.893 63.924 62.300 -0.448 0.000 1.042 314 V CB -0.288 30.950 31.823 -0.975 0.000 0.650 314 V HN 0.615 nan 8.190 nan 0.000 0.450 315 K N -1.118 119.220 120.400 -0.104 0.000 2.026 315 K HA -0.175 4.145 4.320 0.000 0.000 0.208 315 K C 2.166 178.789 176.600 0.040 0.000 1.048 315 K CA 2.180 58.442 56.287 -0.042 0.000 0.929 315 K CB -0.247 32.250 32.500 -0.004 0.000 0.713 315 K HN 0.464 nan 8.250 nan 0.000 0.439 316 M N 0.323 120.009 119.600 0.145 0.000 2.159 316 M HA -0.176 4.304 4.480 0.000 0.000 0.263 316 M C 2.195 178.635 176.300 0.233 0.000 1.063 316 M CA 1.035 56.506 55.300 0.284 0.000 1.110 316 M CB -0.267 32.616 32.600 0.472 0.000 1.374 316 M HN 0.131 nan 8.290 nan 0.000 0.411 317 L N 0.642 121.926 121.223 0.101 0.000 2.017 317 L HA -0.165 4.175 4.340 0.000 0.000 0.208 317 L C 2.192 178.902 176.870 -0.266 0.000 1.073 317 L CA 1.643 56.235 54.840 -0.413 0.000 0.745 317 L CB -0.776 41.041 42.059 -0.403 0.000 0.894 317 L HN 0.196 nan 8.230 nan 0.000 0.432 318 L N -0.123 120.998 121.223 -0.170 0.000 2.046 318 L HA -0.223 4.117 4.340 0.000 0.000 0.208 318 L C 2.520 179.426 176.870 0.059 0.000 1.077 318 L CA 2.206 56.974 54.840 -0.121 0.000 0.747 318 L CB -0.832 41.059 42.059 -0.280 0.000 0.896 318 L HN 0.575 nan 8.230 nan 0.000 0.432 319 E N -1.228 119.031 120.200 0.099 0.000 2.051 319 E HA -0.324 4.026 4.350 0.000 0.000 0.192 319 E C 2.186 178.839 176.600 0.088 0.000 0.991 319 E CA 1.361 57.841 56.400 0.133 0.000 0.799 319 E CB -0.143 29.616 29.700 0.099 0.000 0.748 319 E HN 0.555 nan 8.360 nan 0.000 0.449 320 Q N 0.063 119.889 119.800 0.042 0.000 2.030 320 Q HA -0.212 4.129 4.340 0.000 0.000 0.204 320 Q C 1.884 177.931 176.000 0.079 0.000 0.986 320 Q CA 2.109 57.938 55.803 0.043 0.000 0.843 320 Q CB -0.688 28.010 28.738 -0.066 0.000 0.904 320 Q HN 0.441 nan 8.270 nan 0.000 0.420 321 F N 0.363 120.189 119.950 -0.207 0.000 2.091 321 F HA -0.238 4.289 4.527 0.000 0.000 0.299 321 F C 2.123 177.782 175.800 -0.235 0.000 1.103 321 F CA 2.064 59.795 58.000 -0.447 0.000 1.228 321 F CB -0.764 37.861 39.000 -0.624 0.000 0.984 321 F HN 0.057 nan 8.300 nan 0.000 0.477 322 S N 0.370 115.954 115.700 -0.194 0.000 2.383 322 S HA -0.226 4.244 4.470 0.000 0.000 0.229 322 S C 1.812 176.349 174.600 -0.105 0.000 1.030 322 S CA 1.455 59.550 58.200 -0.174 0.000 1.002 322 S CB -0.993 62.247 63.200 0.066 0.000 0.829 322 S HN 0.557 nan 8.310 nan 0.000 0.467 323 F N 2.887 122.751 119.950 -0.143 0.000 2.060 323 F HA -0.134 4.393 4.527 0.000 0.000 0.295 323 F C 1.943 177.688 175.800 -0.091 0.000 1.120 323 F CA 1.653 59.594 58.000 -0.099 0.000 1.205 323 F CB -0.426 38.535 39.000 -0.064 0.000 0.986 323 F HN 0.068 nan 8.300 nan 0.000 0.470 324 D N 0.338 120.755 120.400 0.028 0.000 2.178 324 D HA -0.165 4.476 4.640 0.000 0.000 0.201 324 D C 1.937 178.176 176.300 -0.102 0.000 0.980 324 D CA 1.396 55.383 54.000 -0.022 0.000 0.842 324 D CB -0.217 40.632 40.800 0.082 0.000 0.948 324 D HN 0.359 nan 8.370 nan 0.000 0.472 325 I N 0.229 120.628 120.570 -0.286 0.000 3.883 325 I HA 0.112 4.282 4.170 0.000 0.000 0.326 325 I C 1.902 177.882 176.117 -0.228 0.000 1.283 325 I CA -0.064 61.042 61.300 -0.323 0.000 1.161 325 I CB 0.054 37.600 38.000 -0.758 0.000 1.012 325 I HN -0.179 nan 8.210 nan 0.000 0.421 326 A N 0.755 123.475 122.820 -0.167 0.000 1.896 326 A HA -0.355 3.965 4.320 0.000 0.000 0.220 326 A C 2.340 179.933 177.584 0.015 0.000 1.206 326 A CA 2.760 54.809 52.037 0.021 0.000 0.647 326 A CB -1.242 17.743 19.000 -0.026 0.000 0.828 326 A HN 0.471 nan 8.150 nan 0.000 0.455 327 E N -0.265 119.907 120.200 -0.047 0.000 2.085 327 E HA -0.252 4.098 4.350 0.000 0.000 0.194 327 E C 1.847 178.382 176.600 -0.110 0.000 0.994 327 E CA 1.657 58.021 56.400 -0.060 0.000 0.801 327 E CB -0.757 28.915 29.700 -0.046 0.000 0.743 327 E HN 0.853 nan 8.360 nan 0.000 0.453 328 E N -0.430 119.709 120.200 -0.102 0.000 2.072 328 E HA 0.054 4.404 4.350 0.000 0.000 0.190 328 E C 2.549 179.064 176.600 -0.143 0.000 0.982 328 E CA 0.692 57.035 56.400 -0.095 0.000 0.803 328 E CB -0.147 29.522 29.700 -0.051 0.000 0.755 328 E HN 0.525 nan 8.360 nan 0.000 0.453 329 A N 1.802 124.511 122.820 -0.184 0.000 1.978 329 A HA -0.203 4.117 4.320 0.000 0.000 0.220 329 A C 2.338 179.693 177.584 -0.382 0.000 1.170 329 A CA 1.889 53.803 52.037 -0.205 0.000 0.636 329 A CB -0.640 18.277 19.000 -0.138 0.000 0.810 329 A HN 0.327 nan 8.150 nan 0.000 0.448 330 S N -0.329 114.968 115.700 -0.671 0.000 2.442 330 S HA -0.128 4.342 4.470 0.000 0.000 0.236 330 S C 1.478 175.847 174.600 -0.386 0.000 1.007 330 S CA 1.544 59.212 58.200 -0.887 0.000 0.965 330 S CB -0.268 62.418 63.200 -0.857 0.000 0.773 330 S HN 0.641 nan 8.310 nan 0.000 0.504 331 K N 0.814 121.070 120.400 -0.240 0.000 2.358 331 K HA 0.277 4.598 4.320 0.000 0.000 0.197 331 K C 0.087 176.634 176.600 -0.087 0.000 1.025 331 K CA 0.166 56.374 56.287 -0.131 0.000 1.104 331 K CB 1.035 33.478 32.500 -0.094 0.000 0.855 331 K HN 0.499 nan 8.250 nan 0.000 0.531 332 V N -3.519 116.341 119.914 -0.090 0.000 2.914 332 V HA 0.214 4.334 4.120 0.000 0.000 0.314 332 V C 1.223 177.303 176.094 -0.024 0.000 1.084 332 V CA -1.364 60.911 62.300 -0.041 0.000 0.963 332 V CB 1.249 33.061 31.823 -0.017 0.000 1.025 332 V HN 0.154 nan 8.190 nan 0.000 0.432 333 c N 2.867 121.468 118.600 0.002 0.000 2.413 333 c HA 0.158 4.728 4.570 0.000 0.000 0.276 333 c C 0.729 174.837 174.090 0.030 0.000 1.236 333 c CA 1.144 57.487 56.329 0.025 0.000 1.735 333 c CB -1.300 41.219 42.510 0.014 0.000 2.031 333 c HN 0.732 nan 8.230 nan 0.000 0.474 334 L N -0.424 120.822 121.223 0.038 0.000 2.424 334 L HA 0.637 4.977 4.340 0.000 0.000 0.258 334 L C -0.596 176.336 176.870 0.104 0.000 0.995 334 L CA -0.332 54.558 54.840 0.083 0.000 0.821 334 L CB 1.838 43.963 42.059 0.110 0.000 1.383 334 L HN 0.183 nan 8.230 nan 0.000 0.410 335 A N 0.534 123.441 122.820 0.145 0.000 2.331 335 A HA 0.709 5.029 4.320 0.000 0.000 0.320 335 A C -1.586 176.177 177.584 0.298 0.000 1.138 335 A CA -0.297 51.859 52.037 0.199 0.000 0.790 335 A CB 0.816 19.884 19.000 0.115 0.000 1.206 335 A HN 0.787 nan 8.150 nan 0.000 0.470 336 H N 1.416 120.582 119.070 0.160 0.000 2.609 336 H HA 0.565 5.121 4.556 0.000 0.000 0.344 336 H C -1.197 173.967 175.328 -0.273 0.000 1.040 336 H CA -0.489 55.519 56.048 -0.068 0.000 1.216 336 H CB 1.390 31.083 29.762 -0.116 0.000 1.529 336 H HN 0.637 nan 8.280 nan 0.000 0.519 337 L N 5.503 126.109 121.223 -1.029 0.000 2.292 337 L HA 0.411 4.751 4.340 0.000 0.000 0.284 337 L C -1.601 174.800 176.870 -0.782 0.000 1.065 337 L CA 0.018 54.223 54.840 -1.058 0.000 0.806 337 L CB -0.095 40.922 42.059 -1.738 0.000 1.175 337 L HN 0.528 nan 8.230 nan 0.000 0.431 338 F N 3.913 123.649 119.950 -0.356 0.000 2.426 338 F HA 0.595 5.122 4.527 0.000 0.000 0.348 338 F C 0.608 176.261 175.800 -0.245 0.000 1.124 338 F CA -0.246 57.516 58.000 -0.397 0.000 1.008 338 F CB 1.930 40.413 39.000 -0.863 0.000 1.139 338 F HN 0.547 nan 8.300 nan 0.000 0.452 339 T N 2.048 116.683 114.554 0.134 0.000 2.831 339 T HA 0.460 4.811 4.350 0.000 0.000 0.287 339 T C -1.974 172.968 174.700 0.404 0.000 1.070 339 T CA -0.452 61.798 62.100 0.250 0.000 1.010 339 T CB 1.114 70.035 68.868 0.089 0.000 1.264 339 T HN 0.429 nan 8.240 nan 0.000 0.532 340 Y N 1.785 122.156 120.300 0.119 0.000 2.592 340 Y HA 0.510 5.060 4.550 0.000 0.000 0.354 340 Y C -0.691 175.129 175.900 -0.134 0.000 1.063 340 Y CA -0.391 57.723 58.100 0.023 0.000 1.205 340 Y CB 0.422 38.923 38.460 0.068 0.000 1.106 340 Y HN 0.557 nan 8.280 nan 0.000 0.649 341 Q N 2.223 121.736 119.800 -0.478 0.000 2.331 341 Q HA 0.216 4.556 4.340 0.000 0.000 0.272 341 Q C -1.556 173.949 176.000 -0.824 0.000 1.062 341 Q CA -1.045 54.388 55.803 -0.617 0.000 0.806 341 Q CB 2.316 30.640 28.738 -0.691 0.000 1.312 341 Q HN 0.352 nan 8.270 nan 0.000 0.431 342 D N 2.514 122.578 120.400 -0.559 0.000 2.517 342 D HA 0.167 4.807 4.640 0.000 0.000 0.220 342 D C -0.883 175.238 176.300 -0.298 0.000 1.158 342 D CA -0.227 53.516 54.000 -0.428 0.000 0.992 342 D CB -0.194 40.428 40.800 -0.296 0.000 1.058 342 D HN 0.185 nan 8.370 nan 0.000 0.516 343 F N 1.288 121.162 119.950 -0.126 0.000 2.545 343 F HA 0.110 4.637 4.527 0.000 0.000 0.348 343 F C 1.636 177.363 175.800 -0.123 0.000 1.163 343 F CA -0.255 57.694 58.000 -0.085 0.000 1.331 343 F CB 0.287 39.250 39.000 -0.063 0.000 1.138 343 F HN 0.131 nan 8.300 nan 0.000 0.602 344 D N 1.927 122.401 120.400 0.123 0.000 2.361 344 D HA 0.084 4.724 4.640 0.000 0.000 0.239 344 D C 0.822 177.131 176.300 0.015 0.000 1.200 344 D CA 0.332 54.353 54.000 0.036 0.000 0.915 344 D CB 0.432 41.261 40.800 0.047 0.000 1.170 344 D HN 0.581 nan 8.370 nan 0.000 0.444 345 M N -0.009 119.601 119.600 0.016 0.000 2.576 345 M HA -0.263 4.217 4.480 0.000 0.000 0.200 345 M C 0.929 177.248 176.300 0.031 0.000 0.487 345 M CA 0.763 56.091 55.300 0.047 0.000 0.553 345 M CB -2.029 30.598 32.600 0.045 0.000 2.042 345 M HN 0.783 nan 8.290 nan 0.000 0.758 346 G N -0.925 107.813 108.800 -0.102 0.000 2.155 346 G HA2 -0.272 3.688 3.960 0.000 0.000 0.257 346 G HA3 -0.272 3.688 3.960 0.000 0.000 0.257 346 G C 0.089 174.951 174.900 -0.063 0.000 0.983 346 G CA 0.592 45.599 45.100 -0.156 0.000 0.676 346 G HN 0.553 nan 8.290 nan 0.000 0.528 347 T N 0.224 114.768 114.554 -0.015 0.000 2.928 347 T HA 0.420 4.770 4.350 0.000 0.000 0.305 347 T C 1.646 176.422 174.700 0.126 0.000 1.035 347 T CA 0.555 62.674 62.100 0.032 0.000 1.145 347 T CB 1.181 70.050 68.868 0.001 0.000 0.963 347 T HN 0.250 nan 8.240 nan 0.000 0.545 348 L N 1.835 123.120 121.223 0.103 0.000 2.749 348 L HA 0.421 4.761 4.340 0.000 0.000 0.242 348 L C 1.194 178.176 176.870 0.187 0.000 1.103 348 L CA -0.074 54.862 54.840 0.160 0.000 0.906 348 L CB 0.512 42.614 42.059 0.072 0.000 1.228 348 L HN 0.796 nan 8.230 nan 0.000 0.517 349 G N -0.375 108.466 108.800 0.069 0.000 2.600 349 G HA2 0.589 4.549 3.960 0.000 0.000 0.293 349 G HA3 0.589 4.549 3.960 0.000 0.000 0.293 349 G C -2.381 172.472 174.900 -0.078 0.000 1.408 349 G CA -0.316 44.789 45.100 0.008 0.000 0.782 349 G HN -0.197 nan 8.290 nan 0.000 0.482 350 L N -0.740 120.410 121.223 -0.120 0.000 2.556 350 L HA 0.898 5.238 4.340 0.000 0.000 0.257 350 L C -0.688 176.059 176.870 -0.205 0.000 0.955 350 L CA 0.081 54.819 54.840 -0.169 0.000 0.850 350 L CB 2.057 43.933 42.059 -0.306 0.000 1.398 350 L HN 1.777 nan 8.230 nan 0.000 0.412 351 A N 1.780 124.459 122.820 -0.234 0.000 2.605 351 A HA 0.738 5.058 4.320 0.000 0.000 0.294 351 A C -2.178 175.222 177.584 -0.307 0.000 1.062 351 A CA -0.479 51.411 52.037 -0.244 0.000 0.682 351 A CB 0.892 19.945 19.000 0.088 0.000 1.278 351 A HN 0.490 nan 8.150 nan 0.000 0.410 352 Y N 0.059 120.360 120.300 0.002 0.000 2.403 352 Y HA 0.605 5.155 4.550 0.000 0.000 0.323 352 Y C 1.506 177.416 175.900 0.017 0.000 1.226 352 Y CA 0.570 58.652 58.100 -0.030 0.000 1.235 352 Y CB 1.704 40.136 38.460 -0.046 0.000 1.248 352 Y HN 1.619 nan 8.280 nan 0.000 0.489 353 G N -0.203 108.700 108.800 0.171 0.000 2.336 353 G HA2 -0.147 3.813 3.960 0.000 0.000 0.194 353 G HA3 -0.147 3.813 3.960 0.000 0.000 0.194 353 G C 0.754 175.701 174.900 0.078 0.000 0.999 353 G CA -0.091 45.079 45.100 0.117 0.000 0.669 353 G HN 1.250 nan 8.290 nan 0.000 0.482 354 G N 0.163 108.981 108.800 0.030 0.000 3.979 354 G HA2 0.565 4.525 3.960 0.000 0.000 0.287 354 G HA3 0.565 4.525 3.960 0.000 0.000 0.287 354 G C 0.176 175.010 174.900 -0.111 0.000 1.011 354 G CA 1.301 46.400 45.100 -0.002 0.000 0.818 354 G HN 1.595 nan 8.290 nan 0.000 0.470 355 S N 0.252 115.906 115.700 -0.076 0.000 2.557 355 S HA 0.632 5.102 4.470 0.000 0.000 0.291 355 S C -2.201 172.406 174.600 0.012 0.000 1.116 355 S CA -1.286 56.876 58.200 -0.064 0.000 0.992 355 S CB 3.017 66.163 63.200 -0.090 0.000 1.028 355 S HN -0.060 nan 8.310 nan 0.000 0.484 356 P HA 0.154 nan 4.420 nan 0.000 0.253 356 P C -0.170 177.120 177.300 -0.017 0.000 1.260 356 P CA 0.081 63.175 63.100 -0.009 0.000 0.800 356 P CB -0.212 31.493 31.700 0.009 0.000 1.162 357 R N -2.230 118.259 120.500 -0.019 0.000 2.733 357 R HA 0.703 5.043 4.340 0.000 0.000 0.272 357 R C -1.065 175.229 176.300 -0.010 0.000 1.029 357 R CA -1.071 55.020 56.100 -0.015 0.000 0.888 357 R CB 0.367 30.661 30.300 -0.010 0.000 1.251 357 R HN -0.189 nan 8.270 nan 0.000 0.464 358 A N 1.279 124.102 122.820 0.005 0.000 2.531 358 A HA 0.174 4.494 4.320 0.000 0.000 0.236 358 A C -0.094 177.490 177.584 -0.001 0.000 1.062 358 A CA 0.617 52.666 52.037 0.020 0.000 0.760 358 A CB -0.694 18.323 19.000 0.029 0.000 0.995 358 A HN 0.932 nan 8.150 nan 0.000 0.501 359 N N -0.269 118.432 118.700 0.003 0.000 2.735 359 N HA -0.204 4.536 4.740 0.000 0.000 0.248 359 N C 0.311 175.790 175.510 -0.051 0.000 1.083 359 N CA 0.958 53.995 53.050 -0.022 0.000 0.703 359 N CB -1.847 36.618 38.487 -0.036 0.000 1.005 359 N HN 1.020 nan 8.380 nan 0.000 0.550 360 S N -0.985 114.688 115.700 -0.045 0.000 2.552 360 S HA 0.251 4.721 4.470 0.000 0.000 0.271 360 S C 0.322 174.863 174.600 -0.098 0.000 1.168 360 S CA -0.804 57.330 58.200 -0.110 0.000 1.026 360 S CB 0.456 63.627 63.200 -0.048 0.000 1.120 360 S HN 0.258 nan 8.310 nan 0.000 0.514 361 H N 1.133 120.196 119.070 -0.011 0.000 3.001 361 H HA 0.401 4.958 4.556 0.000 0.000 0.334 361 H C 1.323 176.603 175.328 -0.080 0.000 1.034 361 H CA 1.280 57.308 56.048 -0.034 0.000 1.420 361 H CB -0.593 29.044 29.762 -0.210 0.000 1.405 361 H HN 1.132 nan 8.280 nan 0.000 0.593 362 G N 1.164 110.026 108.800 0.105 0.000 2.568 362 G HA2 0.142 4.102 3.960 0.000 0.000 0.222 362 G HA3 0.142 4.102 3.960 0.000 0.000 0.222 362 G C 0.219 175.195 174.900 0.126 0.000 1.321 362 G CA -0.013 45.140 45.100 0.088 0.000 0.893 362 G HN 1.469 nan 8.290 nan 0.000 0.569 363 G N -2.480 106.418 108.800 0.163 0.000 2.568 363 G HA2 0.336 4.296 3.960 0.000 0.000 0.222 363 G HA3 0.336 4.296 3.960 0.000 0.000 0.222 363 G C 0.999 175.949 174.900 0.083 0.000 1.321 363 G CA 1.747 46.925 45.100 0.130 0.000 0.893 363 G HN 2.613 nan 8.290 nan 0.000 0.569 364 V N -2.222 117.691 119.914 -0.001 0.000 2.720 364 V HA 0.348 4.468 4.120 0.000 0.000 0.307 364 V C 1.240 177.335 176.094 0.002 0.000 1.071 364 V CA 0.109 62.385 62.300 -0.040 0.000 1.199 364 V CB -0.609 31.114 31.823 -0.167 0.000 0.900 364 V HN 2.532 nan 8.190 nan 0.000 0.494 365 c N 4.319 122.940 118.600 0.035 0.000 0.275 365 c HA -0.045 4.525 4.570 0.000 0.000 0.041 365 c C -1.733 172.394 174.090 0.061 0.000 0.185 365 c CA -0.490 55.859 56.329 0.034 0.000 0.707 365 c CB -1.836 40.671 42.510 -0.005 0.000 3.186 365 c HN 1.152 nan 8.230 nan 0.000 1.105 366 P HA 0.371 nan 4.420 nan 0.000 0.271 366 P C -0.753 176.654 177.300 0.178 0.000 1.226 366 P CA 0.514 63.670 63.100 0.092 0.000 0.765 366 P CB 0.786 32.405 31.700 -0.134 0.000 0.835 367 K N 2.648 123.239 120.400 0.318 0.000 2.578 367 K HA 0.556 4.876 4.320 0.000 0.000 0.250 367 K C -0.728 175.938 176.600 0.110 0.000 0.955 367 K CA -0.768 55.617 56.287 0.163 0.000 0.825 367 K CB 1.608 34.133 32.500 0.043 0.000 1.151 367 K HN 0.466 nan 8.250 nan 0.000 0.432 368 A N 3.663 126.472 122.820 -0.019 0.000 2.511 368 A HA 0.248 4.568 4.320 0.000 0.000 0.242 368 A C -1.267 176.064 177.584 -0.423 0.000 1.069 368 A CA 0.429 52.254 52.037 -0.353 0.000 0.763 368 A CB -0.138 18.740 19.000 -0.203 0.000 1.001 368 A HN 0.649 nan 8.150 nan 0.000 0.498 369 Y N 0.764 120.885 120.300 -0.298 0.000 2.326 369 Y HA 0.319 4.869 4.550 0.000 0.000 0.329 369 Y C -0.387 175.418 175.900 -0.159 0.000 0.973 369 Y CA -0.389 57.604 58.100 -0.178 0.000 1.162 369 Y CB 1.357 39.694 38.460 -0.205 0.000 1.147 369 Y HN 0.690 nan 8.280 nan 0.000 0.456 370 Y N 2.741 123.011 120.300 -0.049 0.000 2.544 370 Y HA 0.188 4.739 4.550 0.000 0.000 0.330 370 Y C 0.486 176.376 175.900 -0.018 0.000 1.136 370 Y CA 0.234 58.305 58.100 -0.048 0.000 1.417 370 Y CB 0.793 39.225 38.460 -0.047 0.000 1.229 370 Y HN 0.512 nan 8.280 nan 0.000 0.532 371 S N 8.688 123.993 115.700 -0.658 0.000 2.415 371 S HA 0.315 4.785 4.470 0.000 0.000 0.313 371 S C -1.761 172.499 174.600 -0.567 0.000 1.067 371 S CA -1.703 56.246 58.200 -0.419 0.000 1.099 371 S CB 0.644 63.712 63.200 -0.221 0.000 0.991 371 S HN 0.620 nan 8.310 nan 0.000 0.491 372 P HA -0.122 nan 4.420 nan 0.000 0.215 372 P C 1.560 178.838 177.300 -0.037 0.000 1.153 372 P CA 0.590 63.689 63.100 -0.002 0.000 0.853 372 P CB 0.082 31.844 31.700 0.104 0.000 0.788 373 V N -0.093 119.782 119.914 -0.065 0.000 2.427 373 V HA -0.085 4.035 4.120 0.000 0.000 0.248 373 V C 2.176 178.226 176.094 -0.073 0.000 1.051 373 V CA 2.537 64.802 62.300 -0.059 0.000 1.048 373 V CB -1.458 30.323 31.823 -0.068 0.000 0.666 373 V HN 0.161 nan 8.190 nan 0.000 0.456 374 G N -1.412 107.334 108.800 -0.089 0.000 2.534 374 G HA2 -0.102 3.859 3.960 0.000 0.000 0.217 374 G HA3 -0.102 3.859 3.960 0.000 0.000 0.217 374 G C 0.918 175.885 174.900 0.111 0.000 1.128 374 G CA 0.453 45.592 45.100 0.065 0.000 0.784 374 G HN 0.452 nan 8.290 nan 0.000 0.542 375 K N -0.726 119.634 120.400 -0.066 0.000 3.160 375 K HA -0.194 4.126 4.320 0.000 0.000 0.280 375 K C 0.304 176.904 176.600 0.000 0.000 1.154 375 K CA 1.728 58.019 56.287 0.008 0.000 0.822 375 K CB -1.814 30.746 32.500 0.099 0.000 1.239 375 K HN 0.813 nan 8.250 nan 0.000 0.489 376 K N -1.628 118.627 120.400 -0.243 0.000 2.615 376 K HA 0.382 4.702 4.320 0.000 0.000 0.291 376 K C -0.951 175.493 176.600 -0.259 0.000 1.017 376 K CA -1.055 55.164 56.287 -0.112 0.000 0.882 376 K CB 0.805 33.262 32.500 -0.072 0.000 1.522 376 K HN -0.205 nan 8.250 nan 0.000 0.412 377 N N 1.004 119.650 118.700 -0.091 0.000 2.497 377 N HA 0.282 5.023 4.740 0.000 0.000 0.271 377 N C -0.409 174.895 175.510 -0.343 0.000 1.142 377 N CA -0.202 52.737 53.050 -0.185 0.000 0.965 377 N CB 0.350 38.754 38.487 -0.138 0.000 1.077 377 N HN 0.565 nan 8.380 nan 0.000 0.462 378 I N -0.692 119.620 120.570 -0.430 0.000 3.023 378 I HA 0.622 4.792 4.170 0.000 0.000 0.312 378 I C -1.121 174.594 176.117 -0.671 0.000 1.056 378 I CA -0.829 60.238 61.300 -0.389 0.000 1.033 378 I CB 1.040 38.954 38.000 -0.144 0.000 1.233 378 I HN 0.227 nan 8.210 nan 0.000 0.462 379 Y N 1.671 121.967 120.300 -0.007 0.000 2.499 379 Y HA 0.642 5.192 4.550 0.000 0.000 0.347 379 Y C 0.045 175.939 175.900 -0.010 0.000 0.987 379 Y CA -0.825 57.300 58.100 0.042 0.000 1.044 379 Y CB 2.009 40.478 38.460 0.016 0.000 1.245 379 Y HN 0.411 nan 8.280 nan 0.000 0.461 380 L N 2.502 123.788 121.223 0.106 0.000 2.965 380 L HA 0.187 4.527 4.340 0.000 0.000 0.254 380 L C 0.401 177.401 176.870 0.216 0.000 1.220 380 L CA -0.130 54.682 54.840 -0.047 0.000 1.023 380 L CB -0.156 41.574 42.059 -0.548 0.000 1.355 380 L HN 0.622 nan 8.230 nan 0.000 0.545 381 N N 0.244 119.078 118.700 0.223 0.000 3.091 381 N HA 0.025 4.765 4.740 0.000 0.000 0.301 381 N C -0.203 175.425 175.510 0.197 0.000 1.325 381 N CA -0.084 53.080 53.050 0.189 0.000 1.143 381 N CB 0.075 38.645 38.487 0.137 0.000 1.450 381 N HN 0.223 nan 8.380 nan 0.000 0.542 382 S N -2.108 113.749 115.700 0.261 0.000 2.627 382 S HA 0.957 5.427 4.470 0.000 0.000 0.283 382 S C -0.166 174.469 174.600 0.059 0.000 1.127 382 S CA -0.606 57.718 58.200 0.206 0.000 0.863 382 S CB 2.198 65.547 63.200 0.248 0.000 1.121 382 S HN 0.472 nan 8.310 nan 0.000 0.479 383 G N -0.263 108.496 108.800 -0.068 0.000 2.623 383 G HA2 0.638 4.598 3.960 0.000 0.000 0.290 383 G HA3 0.638 4.598 3.960 0.000 0.000 0.290 383 G C -1.817 172.569 174.900 -0.858 0.000 1.437 383 G CA -0.513 44.411 45.100 -0.292 0.000 0.798 383 G HN 1.524 nan 8.290 nan 0.000 0.488 384 L N -2.434 118.314 121.223 -0.791 0.000 2.415 384 L HA 0.991 5.331 4.340 0.000 0.000 0.256 384 L C -0.558 176.057 176.870 -0.424 0.000 1.010 384 L CA -0.778 53.522 54.840 -0.900 0.000 0.826 384 L CB 1.985 43.678 42.059 -0.610 0.000 1.405 384 L HN 0.472 nan 8.230 nan 0.000 0.410 385 T N 0.765 115.116 114.554 -0.338 0.000 2.881 385 T HA 0.615 4.966 4.350 0.000 0.000 0.290 385 T C -0.916 173.821 174.700 0.062 0.000 1.000 385 T CA -0.505 61.579 62.100 -0.027 0.000 0.978 385 T CB 1.618 70.480 68.868 -0.011 0.000 0.997 385 T HN 0.807 nan 8.240 nan 0.000 0.443 386 S N 1.094 116.899 115.700 0.175 0.000 2.472 386 S HA 0.509 4.979 4.470 0.000 0.000 0.303 386 S C 1.016 175.707 174.600 0.151 0.000 1.099 386 S CA -0.571 57.711 58.200 0.135 0.000 1.077 386 S CB 0.855 64.040 63.200 -0.027 0.000 1.031 386 S HN 0.839 nan 8.310 nan 0.000 0.487 387 T N 1.064 115.741 114.554 0.206 0.000 3.186 387 T HA 0.350 4.700 4.350 0.000 0.000 0.257 387 T C 0.161 174.847 174.700 -0.023 0.000 1.029 387 T CA -0.287 61.940 62.100 0.211 0.000 0.916 387 T CB -0.274 68.827 68.868 0.388 0.000 1.041 387 T HN 0.472 nan 8.240 nan 0.000 0.562 388 K N 1.125 121.319 120.400 -0.344 0.000 2.345 388 K HA 0.567 4.887 4.320 0.000 0.000 0.255 388 K C -1.684 174.705 176.600 -0.351 0.000 0.934 388 K CA -0.722 55.218 56.287 -0.579 0.000 0.801 388 K CB 1.139 32.863 32.500 -1.292 0.000 1.137 388 K HN 0.097 nan 8.250 nan 0.000 0.424 389 N N 2.337 120.898 118.700 -0.231 0.000 2.371 389 N HA 0.224 4.964 4.740 0.000 0.000 0.280 389 N C -1.614 173.846 175.510 -0.083 0.000 1.084 389 N CA -0.271 52.650 53.050 -0.214 0.000 0.892 389 N CB 0.563 38.979 38.487 -0.119 0.000 1.653 389 N HN 0.600 nan 8.380 nan 0.000 0.480 390 Y N 1.576 121.835 120.300 -0.067 0.000 3.108 390 Y HA -0.204 4.346 4.550 0.000 0.000 0.208 390 Y C 1.536 177.401 175.900 -0.058 0.000 1.245 390 Y CA 1.505 59.576 58.100 -0.048 0.000 1.171 390 Y CB -1.726 36.720 38.460 -0.025 0.000 1.331 390 Y HN 0.911 nan 8.280 nan 0.000 0.534 391 G N -2.486 106.309 108.800 -0.008 0.000 2.168 391 G HA2 -0.036 3.924 3.960 0.000 0.000 0.263 391 G HA3 -0.036 3.924 3.960 0.000 0.000 0.263 391 G C 0.213 175.094 174.900 -0.032 0.000 0.977 391 G CA 0.763 45.841 45.100 -0.037 0.000 0.659 391 G HN 1.159 nan 8.290 nan 0.000 0.533 392 K N -0.515 119.872 120.400 -0.023 0.000 2.444 392 K HA 0.883 5.203 4.320 0.000 0.000 0.252 392 K C 0.140 176.746 176.600 0.011 0.000 0.993 392 K CA 0.213 56.509 56.287 0.015 0.000 0.847 392 K CB 0.749 33.274 32.500 0.041 0.000 1.340 392 K HN 0.679 nan 8.250 nan 0.000 0.446 393 T N 2.437 117.050 114.554 0.099 0.000 2.834 393 T HA 0.357 4.707 4.350 0.000 0.000 0.298 393 T C 0.922 175.683 174.700 0.100 0.000 0.966 393 T CA -0.001 62.193 62.100 0.157 0.000 1.141 393 T CB -0.747 68.235 68.868 0.190 0.000 0.905 393 T HN 0.608 nan 8.240 nan 0.000 0.535 394 I N 1.317 121.946 120.570 0.099 0.000 2.823 394 I HA 0.404 4.574 4.170 0.000 0.000 0.290 394 I C 0.146 176.334 176.117 0.118 0.000 1.091 394 I CA -0.954 60.404 61.300 0.097 0.000 1.365 394 I CB 0.360 38.417 38.000 0.094 0.000 1.427 394 I HN 0.433 nan 8.210 nan 0.000 0.583 395 L N 3.917 125.198 121.223 0.098 0.000 2.461 395 L HA 0.062 4.402 4.340 0.000 0.000 0.272 395 L C 1.664 178.610 176.870 0.127 0.000 1.197 395 L CA 0.019 54.916 54.840 0.095 0.000 0.836 395 L CB 0.665 42.761 42.059 0.062 0.000 1.105 395 L HN 0.798 nan 8.230 nan 0.000 0.477 396 T N 0.520 115.156 114.554 0.137 0.000 2.759 396 T HA -0.198 4.152 4.350 0.000 0.000 0.269 396 T C 1.706 176.462 174.700 0.093 0.000 1.042 396 T CA 1.867 64.057 62.100 0.149 0.000 1.140 396 T CB -0.170 68.754 68.868 0.094 0.000 0.864 396 T HN 0.674 nan 8.240 nan 0.000 0.455 397 K N 1.393 121.829 120.400 0.060 0.000 2.147 397 K HA -0.084 4.237 4.320 0.000 0.000 0.205 397 K C 2.144 178.778 176.600 0.057 0.000 1.049 397 K CA 1.522 57.833 56.287 0.040 0.000 0.936 397 K CB -0.098 32.412 32.500 0.016 0.000 0.722 397 K HN 0.350 nan 8.250 nan 0.000 0.446 398 E N 0.690 120.935 120.200 0.076 0.000 2.076 398 E HA -0.069 4.281 4.350 0.000 0.000 0.190 398 E C 2.053 178.724 176.600 0.118 0.000 0.979 398 E CA 0.715 57.165 56.400 0.083 0.000 0.807 398 E CB -0.059 29.689 29.700 0.080 0.000 0.761 398 E HN 0.452 nan 8.360 nan 0.000 0.454 399 A N 1.624 124.543 122.820 0.164 0.000 1.908 399 A HA -0.246 4.074 4.320 0.000 0.000 0.218 399 A C 1.741 179.455 177.584 0.216 0.000 1.181 399 A CA 2.032 54.212 52.037 0.237 0.000 0.627 399 A CB -0.641 18.570 19.000 0.352 0.000 0.818 399 A HN 0.243 nan 8.150 nan 0.000 0.445 400 D N 0.095 120.587 120.400 0.153 0.000 2.133 400 D HA -0.148 4.492 4.640 0.000 0.000 0.195 400 D C 1.866 178.236 176.300 0.117 0.000 0.997 400 D CA 1.208 55.279 54.000 0.119 0.000 0.840 400 D CB -0.361 40.478 40.800 0.065 0.000 0.947 400 D HN 0.495 nan 8.370 nan 0.000 0.452 401 L N 0.079 121.360 121.223 0.096 0.000 2.156 401 L HA -0.088 4.252 4.340 0.000 0.000 0.208 401 L C 2.434 179.376 176.870 0.120 0.000 1.095 401 L CA 0.322 55.211 54.840 0.081 0.000 0.770 401 L CB -0.302 41.788 42.059 0.051 0.000 0.914 401 L HN -0.043 nan 8.230 nan 0.000 0.439 402 V N -0.231 119.761 119.914 0.130 0.000 2.261 402 V HA -0.293 3.827 4.120 0.000 0.000 0.246 402 V C 2.584 178.791 176.094 0.188 0.000 1.047 402 V CA 2.510 64.894 62.300 0.141 0.000 1.015 402 V CB -0.944 30.968 31.823 0.148 0.000 0.642 402 V HN 0.462 nan 8.190 nan 0.000 0.446 403 T N -0.408 114.251 114.554 0.174 0.000 2.746 403 T HA -0.200 4.150 4.350 0.000 0.000 0.267 403 T C 1.946 176.726 174.700 0.134 0.000 1.039 403 T CA 2.067 64.224 62.100 0.095 0.000 1.142 403 T CB -0.477 68.456 68.868 0.109 0.000 0.866 403 T HN 0.567 nan 8.240 nan 0.000 0.444 404 T N 0.669 115.337 114.554 0.191 0.000 2.684 404 T HA -0.159 4.191 4.350 0.000 0.000 0.267 404 T C 1.761 176.632 174.700 0.285 0.000 1.036 404 T CA 1.780 64.048 62.100 0.279 0.000 1.148 404 T CB -0.474 68.470 68.868 0.127 0.000 0.863 404 T HN 0.632 nan 8.240 nan 0.000 0.436 405 H N 1.096 120.226 119.070 0.101 0.000 2.321 405 H HA -0.071 4.485 4.556 0.000 0.000 0.300 405 H C 2.315 177.711 175.328 0.112 0.000 1.087 405 H CA 1.634 57.725 56.048 0.072 0.000 1.319 405 H CB 0.107 29.901 29.762 0.053 0.000 1.379 405 H HN 0.134 nan 8.280 nan 0.000 0.501 406 E N 0.637 121.056 120.200 0.365 0.000 2.077 406 E HA -0.127 4.223 4.350 0.000 0.000 0.193 406 E C 2.536 179.326 176.600 0.317 0.000 0.989 406 E CA 0.893 57.515 56.400 0.370 0.000 0.800 406 E CB -0.329 29.592 29.700 0.369 0.000 0.746 406 E HN 0.563 nan 8.360 nan 0.000 0.452 407 L N 0.276 121.665 121.223 0.276 0.000 2.201 407 L HA -0.054 4.286 4.340 0.000 0.000 0.212 407 L C 2.384 179.526 176.870 0.453 0.000 1.105 407 L CA 0.947 55.978 54.840 0.317 0.000 0.775 407 L CB -0.693 41.450 42.059 0.139 0.000 0.913 407 L HN 0.171 nan 8.230 nan 0.000 0.440 408 G N -0.893 108.155 108.800 0.412 0.000 2.421 408 G HA2 -0.265 3.695 3.960 0.000 0.000 0.216 408 G HA3 -0.265 3.695 3.960 0.000 0.000 0.216 408 G C 1.373 176.414 174.900 0.234 0.000 1.171 408 G CA 0.502 45.826 45.100 0.374 0.000 0.775 408 G HN 0.331 nan 8.290 nan 0.000 0.543 409 H N 0.680 119.851 119.070 0.169 0.000 2.352 409 H HA -0.046 4.510 4.556 0.000 0.000 0.299 409 H C 2.603 178.024 175.328 0.155 0.000 1.097 409 H CA 1.437 57.548 56.048 0.104 0.000 1.311 409 H CB -0.512 29.285 29.762 0.058 0.000 1.377 409 H HN 0.445 nan 8.280 nan 0.000 0.504 410 N N -0.172 118.737 118.700 0.349 0.000 2.166 410 N HA -0.135 4.605 4.740 0.000 0.000 0.186 410 N C 1.015 176.663 175.510 0.229 0.000 1.019 410 N CA 0.529 53.745 53.050 0.276 0.000 0.856 410 N CB -0.134 38.528 38.487 0.291 0.000 0.993 410 N HN 0.103 nan 8.380 nan 0.000 0.426 411 F N -0.195 119.819 119.950 0.107 0.000 2.802 411 F HA 0.170 4.697 4.527 0.000 0.000 0.300 411 F C 1.817 177.592 175.800 -0.041 0.000 1.168 411 F CA 0.493 58.510 58.000 0.028 0.000 1.433 411 F CB 0.157 39.162 39.000 0.009 0.000 1.115 411 F HN 0.100 nan 8.300 nan 0.000 0.582 412 G N -0.522 108.367 108.800 0.148 0.000 2.218 412 G HA2 -0.129 3.831 3.960 0.000 0.000 0.216 412 G HA3 -0.129 3.831 3.960 0.000 0.000 0.216 412 G C 0.470 175.426 174.900 0.094 0.000 0.994 412 G CA -0.279 44.868 45.100 0.078 0.000 0.637 412 G HN 0.571 nan 8.290 nan 0.000 0.505 413 A N 0.747 123.638 122.820 0.119 0.000 2.407 413 A HA 0.619 4.940 4.320 0.000 0.000 0.248 413 A C 0.649 178.334 177.584 0.168 0.000 1.082 413 A CA 0.811 52.913 52.037 0.110 0.000 0.785 413 A CB 0.217 19.276 19.000 0.099 0.000 1.020 413 A HN 0.997 nan 8.150 nan 0.000 0.489 414 E N 1.503 121.780 120.200 0.128 0.000 2.446 414 E HA 0.416 4.766 4.350 0.000 0.000 0.251 414 E C -0.751 175.937 176.600 0.148 0.000 1.087 414 E CA -0.806 55.669 56.400 0.125 0.000 0.937 414 E CB 0.353 30.086 29.700 0.054 0.000 1.254 414 E HN 0.781 nan 8.360 nan 0.000 0.479 415 H N -0.038 119.133 119.070 0.167 0.000 2.771 415 H HA 0.052 4.608 4.556 0.000 0.000 0.364 415 H C -0.324 175.048 175.328 0.073 0.000 1.133 415 H CA -0.580 55.532 56.048 0.107 0.000 1.423 415 H CB 0.591 30.414 29.762 0.101 0.000 1.425 415 H HN 0.381 nan 8.280 nan 0.000 0.606 416 D N 2.659 123.188 120.400 0.216 0.000 2.360 416 D HA 0.066 4.706 4.640 0.000 0.000 0.242 416 D C -2.055 174.304 176.300 0.098 0.000 1.184 416 D CA -1.259 52.843 54.000 0.171 0.000 0.930 416 D CB 0.391 41.341 40.800 0.250 0.000 1.161 416 D HN 0.359 nan 8.370 nan 0.000 0.447 417 P HA 0.064 nan 4.420 nan 0.000 0.272 417 P C -0.253 177.081 177.300 0.057 0.000 1.223 417 P CA -0.319 62.825 63.100 0.074 0.000 0.784 417 P CB 0.503 32.261 31.700 0.096 0.000 0.923 418 D N 0.402 120.799 120.400 -0.005 0.000 2.354 418 D HA 0.355 4.995 4.640 0.000 0.000 0.247 418 D C 0.844 177.257 176.300 0.189 0.000 1.138 418 D CA 0.054 54.070 54.000 0.027 0.000 0.958 418 D CB 0.661 41.437 40.800 -0.039 0.000 1.144 418 D HN 0.582 nan 8.370 nan 0.000 0.458 419 G N -0.058 108.912 108.800 0.284 0.000 2.514 419 G HA2 -0.218 3.742 3.960 0.000 0.000 0.265 419 G HA3 -0.218 3.742 3.960 0.000 0.000 0.265 419 G C -0.806 174.170 174.900 0.126 0.000 1.150 419 G CA 0.225 45.420 45.100 0.159 0.000 0.959 419 G HN 0.799 nan 8.290 nan 0.000 0.556 420 L N 0.997 122.266 121.223 0.077 0.000 2.313 420 L HA 0.900 5.240 4.340 0.000 0.000 0.283 420 L C 0.346 177.256 176.870 0.067 0.000 1.013 420 L CA 0.873 55.744 54.840 0.053 0.000 0.816 420 L CB 1.208 43.279 42.059 0.021 0.000 1.236 420 L HN 2.198 nan 8.230 nan 0.000 0.419 421 A N 2.607 125.474 122.820 0.079 0.000 2.564 421 A HA 0.632 4.952 4.320 0.000 0.000 0.291 421 A C 0.430 178.070 177.584 0.093 0.000 1.102 421 A CA 0.119 52.205 52.037 0.082 0.000 0.660 421 A CB 0.279 19.338 19.000 0.097 0.000 1.283 421 A HN 0.766 nan 8.150 nan 0.000 0.430 422 E N -0.766 119.485 120.200 0.086 0.000 2.097 422 E HA -0.208 4.142 4.350 0.000 0.000 0.196 422 E C 1.449 178.142 176.600 0.156 0.000 1.000 422 E CA 2.174 58.631 56.400 0.096 0.000 0.804 422 E CB -1.050 28.690 29.700 0.067 0.000 0.740 422 E HN 0.937 nan 8.360 nan 0.000 0.454 423 c N -0.101 118.594 118.600 0.158 0.000 2.524 423 c HA 0.724 5.294 4.570 0.000 0.000 0.301 423 c C 1.193 175.485 174.090 0.338 0.000 1.296 423 c CA -0.031 56.431 56.329 0.222 0.000 1.683 423 c CB -1.229 41.363 42.510 0.138 0.000 1.764 423 c HN 0.720 nan 8.230 nan 0.000 0.597 424 A N 0.867 123.839 122.820 0.254 0.000 3.307 424 A HA 0.530 4.850 4.320 0.000 0.000 0.289 424 A C -2.941 174.667 177.584 0.040 0.000 1.138 424 A CA -0.607 51.541 52.037 0.185 0.000 0.860 424 A CB 0.215 19.376 19.000 0.269 0.000 1.318 424 A HN 0.182 nan 8.150 nan 0.000 0.551 425 P HA 0.158 nan 4.420 nan 0.000 0.271 425 P C 0.086 177.305 177.300 -0.136 0.000 1.233 425 P CA -0.163 62.890 63.100 -0.077 0.000 0.789 425 P CB 0.624 32.250 31.700 -0.123 0.000 0.951 426 N N -0.695 117.942 118.700 -0.104 0.000 2.347 426 N HA 0.147 4.887 4.740 0.000 0.000 0.253 426 N C 1.356 176.771 175.510 -0.159 0.000 1.274 426 N CA 0.100 53.078 53.050 -0.120 0.000 0.941 426 N CB -0.944 37.499 38.487 -0.073 0.000 1.200 426 N HN 0.403 nan 8.380 nan 0.000 0.514 427 E N -0.390 119.711 120.200 -0.165 0.000 2.118 427 E HA -0.250 4.100 4.350 0.000 0.000 0.195 427 E C 1.370 177.923 176.600 -0.079 0.000 0.992 427 E CA 1.867 58.168 56.400 -0.166 0.000 0.804 427 E CB -1.219 28.404 29.700 -0.129 0.000 0.741 427 E HN 0.849 nan 8.360 nan 0.000 0.458 428 D N -0.477 119.887 120.400 -0.060 0.000 2.178 428 D HA -0.123 4.517 4.640 0.000 0.000 0.201 428 D C 1.916 178.193 176.300 -0.039 0.000 0.980 428 D CA 1.066 55.044 54.000 -0.036 0.000 0.842 428 D CB 0.081 40.864 40.800 -0.029 0.000 0.948 428 D HN 0.362 nan 8.370 nan 0.000 0.472 429 Q N -0.998 118.767 119.800 -0.058 0.000 2.365 429 Q HA 0.207 4.547 4.340 0.000 0.000 0.203 429 Q C 1.104 177.051 176.000 -0.088 0.000 0.929 429 Q CA 0.699 56.468 55.803 -0.057 0.000 0.948 429 Q CB 1.158 29.866 28.738 -0.049 0.000 1.043 429 Q HN 0.443 nan 8.270 nan 0.000 0.505 430 G N -0.410 108.332 108.800 -0.096 0.000 2.184 430 G HA2 -0.147 3.813 3.960 0.000 0.000 0.206 430 G HA3 -0.147 3.813 3.960 0.000 0.000 0.206 430 G C 0.527 175.321 174.900 -0.176 0.000 0.995 430 G CA -0.058 44.978 45.100 -0.106 0.000 0.651 430 G HN 0.752 nan 8.290 nan 0.000 0.511 431 G N -0.202 108.441 108.800 -0.262 0.000 2.681 431 G HA2 0.167 4.127 3.960 0.000 0.000 0.220 431 G HA3 0.167 4.127 3.960 0.000 0.000 0.220 431 G C -0.087 174.547 174.900 -0.443 0.000 1.353 431 G CA 0.080 44.943 45.100 -0.395 0.000 0.872 431 G HN 0.940 nan 8.290 nan 0.000 0.557 432 K N -0.417 119.714 120.400 -0.447 0.000 2.219 432 K HA 0.457 4.777 4.320 0.000 0.000 0.258 432 K C -0.026 176.384 176.600 -0.316 0.000 1.008 432 K CA -0.122 55.932 56.287 -0.388 0.000 0.928 432 K CB 0.303 32.471 32.500 -0.553 0.000 0.983 432 K HN 0.432 nan 8.250 nan 0.000 0.484 433 Y N -0.419 119.881 120.300 0.000 0.000 2.334 433 Y HA 0.005 4.555 4.550 0.000 0.000 0.325 433 Y C 1.828 177.740 175.900 0.020 0.000 1.308 433 Y CA -0.252 57.848 58.100 0.000 0.000 1.389 433 Y CB 0.534 39.013 38.460 0.032 0.000 1.328 433 Y HN 0.319 nan 8.280 nan 0.000 0.532 434 V N 1.572 121.540 119.914 0.089 0.000 2.469 434 V HA -0.260 3.860 4.120 0.000 0.000 0.251 434 V C 1.542 177.750 176.094 0.189 0.000 1.064 434 V CA 1.802 64.105 62.300 0.006 0.000 1.066 434 V CB -0.345 31.303 31.823 -0.292 0.000 0.667 434 V HN 0.708 nan 8.190 nan 0.000 0.461 435 M N -0.962 118.743 119.600 0.176 0.000 2.633 435 M HA 0.120 4.601 4.480 0.000 0.000 0.226 435 M C 0.415 176.887 176.300 0.286 0.000 1.137 435 M CA -0.525 54.882 55.300 0.178 0.000 1.020 435 M CB -1.516 31.152 32.600 0.112 0.000 1.675 435 M HN 0.396 nan 8.290 nan 0.000 0.500 436 Y N 3.889 124.291 120.300 0.170 0.000 2.712 436 Y HA -0.002 4.548 4.550 0.000 0.000 0.333 436 Y C -1.148 174.723 175.900 -0.048 0.000 1.225 436 Y CA -0.855 57.287 58.100 0.069 0.000 1.499 436 Y CB 0.501 38.978 38.460 0.029 0.000 1.288 436 Y HN 0.114 nan 8.280 nan 0.000 0.575 437 P HA -0.114 nan 4.420 nan 0.000 0.220 437 P C -0.198 176.851 177.300 -0.419 0.000 1.148 437 P CA 1.465 64.052 63.100 -0.855 0.000 0.803 437 P CB 0.429 31.719 31.700 -0.684 0.000 0.782 438 I N 0.177 120.635 120.570 -0.186 0.000 2.359 438 I HA 0.311 4.481 4.170 0.000 0.000 0.294 438 I C 0.465 176.646 176.117 0.107 0.000 0.987 438 I CA -1.303 60.014 61.300 0.028 0.000 1.225 438 I CB 1.567 39.649 38.000 0.136 0.000 1.366 438 I HN -0.164 nan 8.210 nan 0.000 0.466 439 A N 6.672 129.506 122.820 0.022 0.000 2.563 439 A HA 0.230 4.550 4.320 0.000 0.000 0.256 439 A C 0.221 177.844 177.584 0.064 0.000 1.056 439 A CA -0.151 51.896 52.037 0.018 0.000 0.775 439 A CB -0.520 18.493 19.000 0.022 0.000 0.973 439 A HN 0.632 nan 8.150 nan 0.000 0.516 440 V N 2.206 122.155 119.914 0.058 0.000 2.732 440 V HA 0.413 4.533 4.120 0.000 0.000 0.297 440 V C 1.257 177.382 176.094 0.052 0.000 1.060 440 V CA 0.184 62.511 62.300 0.045 0.000 1.038 440 V CB 0.836 32.673 31.823 0.023 0.000 1.003 440 V HN 1.278 nan 8.190 nan 0.000 0.481 441 S N 1.875 117.613 115.700 0.064 0.000 2.402 441 S HA 0.124 4.594 4.470 0.000 0.000 0.229 441 S C 1.715 176.329 174.600 0.023 0.000 1.021 441 S CA 1.037 59.265 58.200 0.046 0.000 0.974 441 S CB -0.577 62.645 63.200 0.036 0.000 0.800 441 S HN 2.689 nan 8.310 nan 0.000 0.484 442 G N 0.966 109.780 108.800 0.024 0.000 2.157 442 G HA2 -0.215 3.745 3.960 0.000 0.000 0.239 442 G HA3 -0.215 3.745 3.960 0.000 0.000 0.239 442 G C 0.293 175.156 174.900 -0.062 0.000 0.982 442 G CA 0.362 45.459 45.100 -0.004 0.000 0.650 442 G HN 0.505 nan 8.290 nan 0.000 0.527 443 D N 0.194 120.508 120.400 -0.144 0.000 2.234 443 D HA 0.082 4.722 4.640 0.000 0.000 0.205 443 D C 0.986 177.011 176.300 -0.458 0.000 0.962 443 D CA 0.793 54.590 54.000 -0.338 0.000 0.855 443 D CB 0.004 40.486 40.800 -0.529 0.000 0.951 443 D HN 0.675 nan 8.370 nan 0.000 0.500 444 H N -0.599 118.428 119.070 -0.072 0.000 2.463 444 H HA 0.331 4.887 4.556 0.000 0.000 0.332 444 H C 1.463 176.733 175.328 -0.097 0.000 1.127 444 H CA 0.148 56.140 56.048 -0.092 0.000 1.238 444 H CB 1.247 30.934 29.762 -0.125 0.000 1.478 444 H HN 0.048 nan 8.280 nan 0.000 0.499 445 E N 2.619 122.824 120.200 0.008 0.000 2.114 445 E HA -0.241 4.109 4.350 0.000 0.000 0.199 445 E C 1.330 177.899 176.600 -0.052 0.000 1.008 445 E CA 1.806 58.189 56.400 -0.028 0.000 0.810 445 E CB -0.476 29.207 29.700 -0.028 0.000 0.739 445 E HN 0.559 nan 8.360 nan 0.000 0.456 446 N N 0.526 119.152 118.700 -0.123 0.000 2.457 446 N HA -0.051 4.689 4.740 0.000 0.000 0.180 446 N C 1.550 176.973 175.510 -0.145 0.000 1.050 446 N CA 0.929 53.836 53.050 -0.239 0.000 0.906 446 N CB -0.371 37.685 38.487 -0.719 0.000 0.968 446 N HN 0.655 nan 8.380 nan 0.000 0.445 447 N N 0.869 119.516 118.700 -0.089 0.000 2.192 447 N HA -0.135 4.605 4.740 0.000 0.000 0.188 447 N C 0.747 176.230 175.510 -0.045 0.000 1.013 447 N CA 0.968 53.992 53.050 -0.043 0.000 0.863 447 N CB -0.020 38.468 38.487 0.002 0.000 0.990 447 N HN 0.252 nan 8.380 nan 0.000 0.430 448 K N -0.386 119.985 120.400 -0.048 0.000 2.417 448 K HA 0.179 4.499 4.320 0.000 0.000 0.196 448 K C -0.167 176.365 176.600 -0.114 0.000 1.023 448 K CA 0.247 56.490 56.287 -0.074 0.000 1.122 448 K CB 0.438 32.912 32.500 -0.042 0.000 0.850 448 K HN 0.097 nan 8.250 nan 0.000 0.521 449 M N 0.018 119.583 119.600 -0.059 0.000 2.664 449 M HA 0.359 4.839 4.480 0.000 0.000 0.314 449 M C -0.515 175.762 176.300 -0.037 0.000 1.200 449 M CA -0.852 54.444 55.300 -0.006 0.000 0.916 449 M CB 1.039 33.749 32.600 0.183 0.000 1.717 449 M HN -0.180 nan 8.290 nan 0.000 0.470 450 F N 0.612 120.525 119.950 -0.062 0.000 2.394 450 F HA 0.316 4.843 4.527 0.000 0.000 0.340 450 F C 1.270 176.792 175.800 -0.463 0.000 1.105 450 F CA -0.085 57.826 58.000 -0.149 0.000 1.124 450 F CB 1.121 40.016 39.000 -0.175 0.000 1.145 450 F HN 0.615 nan 8.300 nan 0.000 0.505 451 S N 2.174 117.647 115.700 -0.379 0.000 2.617 451 S HA 0.063 4.533 4.470 0.000 0.000 0.259 451 S C 0.968 175.377 174.600 -0.318 0.000 1.301 451 S CA -0.714 57.004 58.200 -0.803 0.000 0.984 451 S CB 0.810 63.830 63.200 -0.300 0.000 0.954 451 S HN 0.636 nan 8.310 nan 0.000 0.572 452 Q N 0.067 119.710 119.800 -0.262 0.000 2.124 452 Q HA -0.071 4.269 4.340 0.000 0.000 0.202 452 Q C 2.516 178.500 176.000 -0.025 0.000 0.977 452 Q CA 1.489 57.230 55.803 -0.102 0.000 0.850 452 Q CB -1.307 27.390 28.738 -0.068 0.000 0.901 452 Q HN 0.845 nan 8.270 nan 0.000 0.429 453 c N 0.164 118.760 118.600 -0.006 0.000 2.432 453 c HA -0.078 4.492 4.570 0.000 0.000 0.277 453 c C 2.966 177.099 174.090 0.072 0.000 1.249 453 c CA 0.974 57.328 56.329 0.041 0.000 1.725 453 c CB -0.986 41.562 42.510 0.063 0.000 2.028 453 c HN 0.464 nan 8.230 nan 0.000 0.477 454 S N 0.403 116.163 115.700 0.100 0.000 2.368 454 S HA -0.148 4.323 4.470 0.000 0.000 0.224 454 S C 1.863 176.561 174.600 0.163 0.000 1.029 454 S CA 1.203 59.499 58.200 0.161 0.000 0.988 454 S CB -0.232 63.166 63.200 0.330 0.000 0.838 454 S HN 0.630 nan 8.310 nan 0.000 0.462 455 K N 1.160 121.666 120.400 0.177 0.000 2.063 455 K HA -0.163 4.157 4.320 0.000 0.000 0.208 455 K C 2.484 179.235 176.600 0.251 0.000 1.048 455 K CA 1.298 57.768 56.287 0.304 0.000 0.928 455 K CB -0.189 32.391 32.500 0.133 0.000 0.713 455 K HN 0.355 nan 8.250 nan 0.000 0.442 456 Q N 0.526 120.397 119.800 0.119 0.000 2.050 456 Q HA -0.158 4.182 4.340 0.000 0.000 0.202 456 Q C 1.997 178.054 176.000 0.096 0.000 0.980 456 Q CA 1.915 57.767 55.803 0.082 0.000 0.840 456 Q CB 0.073 28.831 28.738 0.033 0.000 0.898 456 Q HN 0.199 nan 8.270 nan 0.000 0.424 457 S N 0.710 116.454 115.700 0.073 0.000 2.356 457 S HA -0.102 4.368 4.470 0.000 0.000 0.223 457 S C 1.932 176.537 174.600 0.007 0.000 1.032 457 S CA 1.222 59.448 58.200 0.043 0.000 1.005 457 S CB -0.217 63.011 63.200 0.047 0.000 0.867 457 S HN 0.376 nan 8.310 nan 0.000 0.449 458 I N 0.067 120.625 120.570 -0.021 0.000 2.315 458 I HA -0.170 4.000 4.170 0.000 0.000 0.248 458 I C 2.240 178.215 176.117 -0.237 0.000 1.117 458 I CA 1.186 62.362 61.300 -0.206 0.000 1.404 458 I CB -0.375 37.302 38.000 -0.539 0.000 1.071 458 I HN 0.259 nan 8.210 nan 0.000 0.419 459 Y N 2.368 122.573 120.300 -0.158 0.000 2.165 459 Y HA -0.373 4.178 4.550 0.000 0.000 0.286 459 Y C 2.686 178.489 175.900 -0.162 0.000 1.155 459 Y CA 2.698 60.732 58.100 -0.111 0.000 1.164 459 Y CB -0.427 38.036 38.460 0.007 0.000 0.978 459 Y HN 0.085 nan 8.280 nan 0.000 0.513 460 K N -0.635 119.745 120.400 -0.034 0.000 2.148 460 K HA -0.094 4.226 4.320 0.000 0.000 0.204 460 K C 1.967 178.450 176.600 -0.195 0.000 1.050 460 K CA 1.946 58.168 56.287 -0.108 0.000 0.942 460 K CB -1.587 30.896 32.500 -0.029 0.000 0.724 460 K HN 0.483 nan 8.250 nan 0.000 0.446 461 T N 0.925 115.358 114.554 -0.201 0.000 2.737 461 T HA 0.023 4.373 4.350 0.000 0.000 0.265 461 T C 2.028 176.508 174.700 -0.367 0.000 1.038 461 T CA 1.303 63.258 62.100 -0.242 0.000 1.144 461 T CB -0.263 68.487 68.868 -0.197 0.000 0.866 461 T HN 0.414 nan 8.240 nan 0.000 0.434 462 I N 1.702 122.013 120.570 -0.431 0.000 2.264 462 I HA -0.172 3.998 4.170 0.000 0.000 0.248 462 I C 3.170 179.014 176.117 -0.455 0.000 1.111 462 I CA 1.733 62.714 61.300 -0.531 0.000 1.382 462 I CB -0.644 36.994 38.000 -0.604 0.000 1.060 462 I HN 0.362 nan 8.210 nan 0.000 0.418 463 E N 0.454 120.378 120.200 -0.460 0.000 2.268 463 E HA -0.193 4.157 4.350 0.000 0.000 0.195 463 E C 2.034 178.473 176.600 -0.268 0.000 0.995 463 E CA 1.487 57.653 56.400 -0.389 0.000 0.836 463 E CB -0.511 28.905 29.700 -0.472 0.000 0.763 463 E HN 0.686 nan 8.360 nan 0.000 0.491 464 S N -2.200 113.336 115.700 -0.274 0.000 2.666 464 S HA 0.226 4.696 4.470 0.000 0.000 0.239 464 S C 1.395 175.844 174.600 -0.251 0.000 1.031 464 S CA -0.089 57.980 58.200 -0.218 0.000 1.015 464 S CB 0.501 63.598 63.200 -0.171 0.000 0.981 464 S HN 0.288 nan 8.310 nan 0.000 0.547 465 K N 0.707 120.880 120.400 -0.378 0.000 2.464 465 K HA 0.475 4.795 4.320 0.000 0.000 0.206 465 K C 1.925 178.111 176.600 -0.689 0.000 1.186 465 K CA 0.803 56.809 56.287 -0.468 0.000 0.990 465 K CB 0.179 32.384 32.500 -0.491 0.000 1.003 465 K HN 0.328 nan 8.250 nan 0.000 0.562 466 A N 1.901 124.261 122.820 -0.768 0.000 1.902 466 A HA -0.225 4.095 4.320 0.000 0.000 0.217 466 A C 2.440 179.905 177.584 -0.197 0.000 1.181 466 A CA 2.513 54.156 52.037 -0.657 0.000 0.623 466 A CB -0.753 18.096 19.000 -0.252 0.000 0.818 466 A HN 0.363 nan 8.150 nan 0.000 0.443 467 Q N -0.344 119.367 119.800 -0.147 0.000 2.167 467 Q HA -0.150 4.190 4.340 0.000 0.000 0.202 467 Q C 1.947 177.913 176.000 -0.057 0.000 0.970 467 Q CA 1.860 57.625 55.803 -0.063 0.000 0.855 467 Q CB -0.737 27.966 28.738 -0.058 0.000 0.911 467 Q HN 0.893 nan 8.270 nan 0.000 0.438 468 E N -0.811 119.329 120.200 -0.100 0.000 2.028 468 E HA -0.113 4.238 4.350 0.000 0.000 0.191 468 E C 1.858 178.445 176.600 -0.022 0.000 0.988 468 E CA 1.938 58.297 56.400 -0.068 0.000 0.799 468 E CB -0.018 29.625 29.700 -0.095 0.000 0.755 468 E HN 0.893 nan 8.360 nan 0.000 0.447 469 c N -1.071 117.533 118.600 0.007 0.000 4.027 469 c HA 0.457 5.027 4.570 0.000 0.000 0.351 469 c C 0.133 174.369 174.090 0.243 0.000 1.634 469 c CA -0.964 55.423 56.329 0.096 0.000 1.897 469 c CB -0.793 41.765 42.510 0.080 0.000 2.949 469 c HN 0.014 nan 8.230 nan 0.000 0.684 470 F N 3.298 123.232 119.950 -0.027 0.000 2.429 470 F HA 0.577 5.104 4.527 0.000 0.000 0.348 470 F C 0.770 176.576 175.800 0.009 0.000 1.109 470 F CA 0.071 58.071 58.000 0.001 0.000 1.232 470 F CB 0.442 39.467 39.000 0.041 0.000 1.157 470 F HN 0.390 nan 8.300 nan 0.000 0.564 471 Q N 0.315 120.203 119.800 0.147 0.000 2.814 471 Q HA 0.626 4.966 4.340 0.000 0.000 0.283 471 Q C -0.243 175.781 176.000 0.040 0.000 1.071 471 Q CA -1.008 54.838 55.803 0.072 0.000 0.849 471 Q CB 0.949 29.706 28.738 0.032 0.000 1.437 471 Q HN 0.656 nan 8.270 nan 0.000 0.492 472 E N 0.724 120.934 120.200 0.018 0.000 2.349 472 E HA 0.229 4.580 4.350 0.000 0.000 0.262 472 E C -0.383 176.209 176.600 -0.014 0.000 1.088 472 E CA -0.345 56.054 56.400 -0.002 0.000 0.899 472 E CB 0.533 30.233 29.700 -0.001 0.000 1.044 472 E HN 0.369 nan 8.360 nan 0.000 0.420 473 R N 0.000 120.486 120.500 -0.024 0.000 2.786 473 R HA 0.000 4.340 4.340 0.000 0.000 0.208 473 R CA 0.000 56.085 56.100 -0.024 0.000 0.921 473 R CB 0.000 30.284 30.300 -0.027 0.000 0.687 473 R HN 0.000 nan 8.270 nan 0.000 0.535