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 3dge_1_A DATA FIRST_RESID 245 DATA SEQUENCE KRIDRMKTEF IANISHELRT PLTAIKAYAE TIYNSLGELD LSTLKEFLEV DATA SEQUENCE IIDQSNHLEN LLNELLDFSR LERKSLQINR EKVDLcDLVE SAVNAIKEFA DATA SEQUENCE SSHNVNVLFE SNVPcPVEAY IDPTRIRQVL LNLLNNGVKY SKKDAPDKYV DATA SEQUENCE KVILDEKDGG VLIIVEDNGI GIPDHAKDRI FEQFYRVDSS LTYEVPGTGL DATA SEQUENCE GLAITKEIVE LHGGRIWVES EVGKGSRFFV WIPKDRA 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 245 K HA 0.000 nan 4.320 nan 0.000 0.191 245 K C 0.000 176.639 176.600 0.065 0.000 0.988 245 K CA 0.000 56.320 56.287 0.055 0.000 0.838 245 K CB 0.000 32.535 32.500 0.058 0.000 1.064 246 R N 1.674 122.216 120.500 0.070 0.000 2.377 246 R HA -0.021 4.318 4.340 -0.001 0.000 0.207 246 R C 1.020 177.379 176.300 0.098 0.000 1.075 246 R CA 1.215 57.362 56.100 0.078 0.000 1.035 246 R CB -0.762 29.587 30.300 0.082 0.000 0.857 246 R HN 0.762 nan 8.270 nan 0.000 0.475 247 I N 1.844 122.481 120.570 0.111 0.000 2.761 247 I HA -0.240 3.930 4.170 -0.001 0.000 0.266 247 I C 0.942 177.131 176.117 0.119 0.000 1.239 247 I CA 1.581 62.971 61.300 0.151 0.000 1.451 247 I CB -0.200 37.894 38.000 0.156 0.000 1.096 247 I HN 0.163 nan 8.210 nan 0.000 0.465 248 D N -1.107 119.342 120.400 0.082 0.000 2.327 248 D HA -0.040 4.599 4.640 -0.001 0.000 0.205 248 D C 2.262 178.586 176.300 0.041 0.000 0.989 248 D CA 0.281 54.315 54.000 0.056 0.000 0.873 248 D CB 0.076 40.906 40.800 0.051 0.000 0.955 248 D HN 0.273 nan 8.370 nan 0.000 0.515 249 R N -0.088 120.442 120.500 0.050 0.000 2.100 249 R HA 0.018 4.357 4.340 -0.001 0.000 0.220 249 R C 1.753 178.075 176.300 0.037 0.000 1.091 249 R CA 0.764 56.889 56.100 0.041 0.000 0.986 249 R CB -0.087 30.243 30.300 0.050 0.000 0.888 249 R HN 0.128 nan 8.270 nan 0.000 0.444 250 M N 1.435 121.070 119.600 0.059 0.000 2.077 250 M HA -0.103 4.376 4.480 -0.001 0.000 0.261 250 M C 2.206 178.479 176.300 -0.044 0.000 1.070 250 M CA 2.160 57.496 55.300 0.060 0.000 1.125 250 M CB -0.087 32.612 32.600 0.164 0.000 1.339 250 M HN 0.128 nan 8.290 nan 0.000 0.409 251 K N -0.680 119.632 120.400 -0.147 0.000 2.280 251 K HA -0.071 4.249 4.320 -0.001 0.000 0.202 251 K C 1.436 178.017 176.600 -0.032 0.000 1.047 251 K CA 1.797 57.884 56.287 -0.334 0.000 0.942 251 K CB -0.682 31.624 32.500 -0.322 0.000 0.739 251 K HN 0.146 nan 8.250 nan 0.000 0.457 252 T N 1.038 115.578 114.554 -0.023 0.000 2.777 252 T HA -0.104 4.245 4.350 -0.001 0.000 0.266 252 T C 1.605 176.285 174.700 -0.033 0.000 1.040 252 T CA 1.390 63.480 62.100 -0.016 0.000 1.141 252 T CB -0.092 68.774 68.868 -0.004 0.000 0.868 252 T HN 0.376 nan 8.240 nan 0.000 0.444 253 E N -0.005 120.182 120.200 -0.022 0.000 2.230 253 E HA 0.015 4.364 4.350 -0.001 0.000 0.192 253 E C 1.764 178.330 176.600 -0.057 0.000 0.987 253 E CA 0.158 56.537 56.400 -0.036 0.000 0.841 253 E CB -0.067 29.622 29.700 -0.018 0.000 0.783 253 E HN 0.571 nan 8.360 nan 0.000 0.481 254 F N 1.102 120.920 119.950 -0.221 0.000 2.307 254 F HA -0.187 4.340 4.527 -0.001 0.000 0.301 254 F C 1.734 177.398 175.800 -0.227 0.000 1.076 254 F CA 0.797 58.631 58.000 -0.278 0.000 1.383 254 F CB 0.025 38.661 39.000 -0.607 0.000 1.055 254 F HN -0.038 nan 8.300 nan 0.000 0.526 255 I N 0.815 121.117 120.570 -0.446 0.000 2.286 255 I HA -0.159 4.011 4.170 -0.001 0.000 0.245 255 I C 2.615 178.535 176.117 -0.329 0.000 1.104 255 I CA 1.402 62.424 61.300 -0.463 0.000 1.397 255 I CB -1.603 36.271 38.000 -0.210 0.000 1.072 255 I HN 0.309 nan 8.210 nan 0.000 0.417 256 A N 0.502 123.195 122.820 -0.211 0.000 2.119 256 A HA -0.106 4.213 4.320 -0.001 0.000 0.216 256 A C 1.929 179.429 177.584 -0.138 0.000 1.152 256 A CA 0.951 52.904 52.037 -0.141 0.000 0.708 256 A CB -0.387 18.558 19.000 -0.092 0.000 0.805 256 A HN 0.395 nan 8.150 nan 0.000 0.460 257 N N 0.296 118.883 118.700 -0.189 0.000 2.251 257 N HA -0.023 4.716 4.740 -0.001 0.000 0.181 257 N C 1.594 177.012 175.510 -0.152 0.000 1.019 257 N CA 0.892 53.858 53.050 -0.139 0.000 0.862 257 N CB -0.286 38.132 38.487 -0.115 0.000 0.992 257 N HN 0.306 nan 8.380 nan 0.000 0.429 258 I N 1.071 121.455 120.570 -0.310 0.000 2.185 258 I HA -0.268 3.901 4.170 -0.001 0.000 0.246 258 I C 2.440 178.449 176.117 -0.180 0.000 1.088 258 I CA 1.076 62.203 61.300 -0.288 0.000 1.347 258 I CB -1.023 36.695 38.000 -0.470 0.000 1.041 258 I HN 0.122 nan 8.210 nan 0.000 0.415 259 S N 0.002 115.603 115.700 -0.165 0.000 2.363 259 S HA -0.276 4.193 4.470 -0.001 0.000 0.218 259 S C 2.274 176.833 174.600 -0.067 0.000 1.035 259 S CA 1.722 59.860 58.200 -0.103 0.000 1.043 259 S CB -0.594 62.556 63.200 -0.083 0.000 0.986 259 S HN 0.546 nan 8.310 nan 0.000 0.423 260 H N 1.385 120.384 119.070 -0.119 0.000 2.387 260 H HA -0.118 4.438 4.556 -0.001 0.000 0.299 260 H C 2.169 177.442 175.328 -0.091 0.000 1.099 260 H CA 2.051 58.039 56.048 -0.099 0.000 1.315 260 H CB -0.396 29.300 29.762 -0.110 0.000 1.380 260 H HN 0.810 nan 8.280 nan 0.000 0.513 261 E N 0.286 120.420 120.200 -0.110 0.000 2.285 261 E HA -0.060 4.290 4.350 -0.001 0.000 0.194 261 E C 2.098 178.598 176.600 -0.167 0.000 0.997 261 E CA 0.548 56.863 56.400 -0.142 0.000 0.845 261 E CB -0.146 29.525 29.700 -0.049 0.000 0.782 261 E HN 0.467 nan 8.360 nan 0.000 0.491 262 L N 0.836 121.971 121.223 -0.147 0.000 2.354 262 L HA 0.120 4.459 4.340 -0.001 0.000 0.212 262 L C 2.731 179.526 176.870 -0.125 0.000 1.091 262 L CA 0.584 55.354 54.840 -0.116 0.000 0.828 262 L CB -0.154 41.849 42.059 -0.094 0.000 0.973 262 L HN 0.192 nan 8.230 nan 0.000 0.461 263 R N -1.063 119.339 120.500 -0.163 0.000 2.297 263 R HA 0.038 4.378 4.340 -0.001 0.000 0.197 263 R C 1.450 177.656 176.300 -0.156 0.000 0.943 263 R CA 0.669 56.685 56.100 -0.141 0.000 1.038 263 R CB -0.498 29.730 30.300 -0.119 0.000 0.957 263 R HN 0.032 nan 8.270 nan 0.000 0.484 264 T N 2.493 116.918 114.554 -0.214 0.000 2.668 264 T HA -0.016 4.333 4.350 -0.001 0.000 0.262 264 T C -1.010 173.636 174.700 -0.090 0.000 1.045 264 T CA 1.400 63.399 62.100 -0.168 0.000 1.152 264 T CB -0.672 68.073 68.868 -0.204 0.000 0.864 264 T HN 0.312 nan 8.240 nan 0.000 0.419 265 P HA 0.004 nan 4.420 nan 0.000 0.217 265 P C 1.741 179.004 177.300 -0.061 0.000 1.151 265 P CA 0.776 63.848 63.100 -0.046 0.000 0.828 265 P CB -0.170 31.517 31.700 -0.020 0.000 0.788 266 L N 0.110 121.295 121.223 -0.065 0.000 2.131 266 L HA -0.092 4.248 4.340 -0.001 0.000 0.210 266 L C 2.165 179.008 176.870 -0.044 0.000 1.092 266 L CA 2.082 56.888 54.840 -0.056 0.000 0.759 266 L CB -1.600 40.423 42.059 -0.058 0.000 0.903 266 L HN -0.081 nan 8.230 nan 0.000 0.435 267 T N -0.437 114.090 114.554 -0.046 0.000 2.821 267 T HA -0.114 4.236 4.350 -0.001 0.000 0.267 267 T C 1.914 176.617 174.700 0.005 0.000 1.046 267 T CA 1.175 63.260 62.100 -0.025 0.000 1.139 267 T CB -0.409 68.441 68.868 -0.031 0.000 0.871 267 T HN 0.532 nan 8.240 nan 0.000 0.454 268 A N 1.346 124.162 122.820 -0.006 0.000 1.877 268 A HA -0.023 4.297 4.320 -0.001 0.000 0.216 268 A C 2.266 179.867 177.584 0.028 0.000 1.186 268 A CA 1.218 53.264 52.037 0.015 0.000 0.620 268 A CB -0.807 18.120 19.000 -0.121 0.000 0.822 268 A HN 0.505 nan 8.150 nan 0.000 0.443 269 I N -0.402 120.144 120.570 -0.039 0.000 2.127 269 I HA -0.313 3.856 4.170 -0.001 0.000 0.241 269 I C 2.619 178.749 176.117 0.021 0.000 1.075 269 I CA 2.074 63.357 61.300 -0.029 0.000 1.334 269 I CB -0.313 37.658 38.000 -0.047 0.000 1.040 269 I HN 0.388 nan 8.210 nan 0.000 0.405 270 K N 1.190 121.596 120.400 0.009 0.000 2.057 270 K HA -0.185 4.134 4.320 -0.001 0.000 0.207 270 K C 2.217 178.832 176.600 0.026 0.000 1.049 270 K CA 1.547 57.837 56.287 0.006 0.000 0.931 270 K CB -0.093 32.401 32.500 -0.011 0.000 0.714 270 K HN 0.304 nan 8.250 nan 0.000 0.440 271 A N 0.395 123.240 122.820 0.042 0.000 1.855 271 A HA -0.153 4.166 4.320 -0.001 0.000 0.215 271 A C 1.972 179.545 177.584 -0.018 0.000 1.191 271 A CA 1.276 53.316 52.037 0.005 0.000 0.613 271 A CB -0.900 18.099 19.000 -0.001 0.000 0.829 271 A HN 0.387 nan 8.150 nan 0.000 0.442 272 Y N 0.024 120.242 120.300 -0.136 0.000 2.181 272 Y HA -0.110 4.439 4.550 -0.001 0.000 0.288 272 Y C 2.958 178.842 175.900 -0.027 0.000 1.146 272 Y CA 0.890 58.888 58.100 -0.170 0.000 1.164 272 Y CB -0.745 37.584 38.460 -0.219 0.000 0.982 272 Y HN 0.327 nan 8.280 nan 0.000 0.515 273 A N -0.080 122.821 122.820 0.135 0.000 1.873 273 A HA -0.193 4.126 4.320 -0.001 0.000 0.215 273 A C 2.135 179.788 177.584 0.114 0.000 1.186 273 A CA 1.731 53.834 52.037 0.109 0.000 0.616 273 A CB -0.650 18.379 19.000 0.048 0.000 0.823 273 A HN 0.480 nan 8.150 nan 0.000 0.442 274 E N -0.921 119.322 120.200 0.071 0.000 2.153 274 E HA -0.140 4.209 4.350 -0.001 0.000 0.194 274 E C 2.040 178.728 176.600 0.148 0.000 0.988 274 E CA 1.528 57.987 56.400 0.098 0.000 0.811 274 E CB -0.197 29.530 29.700 0.045 0.000 0.746 274 E HN 0.610 nan 8.360 nan 0.000 0.466 275 T N 1.239 115.845 114.554 0.088 0.000 2.701 275 T HA -0.128 4.222 4.350 -0.001 0.000 0.263 275 T C 1.969 176.762 174.700 0.155 0.000 1.040 275 T CA 0.934 63.085 62.100 0.086 0.000 1.147 275 T CB -0.200 68.662 68.868 -0.010 0.000 0.865 275 T HN 0.114 nan 8.240 nan 0.000 0.426 276 I N 0.055 120.754 120.570 0.214 0.000 2.113 276 I HA -0.271 3.898 4.170 -0.001 0.000 0.242 276 I C 2.258 178.470 176.117 0.157 0.000 1.064 276 I CA 1.868 63.290 61.300 0.203 0.000 1.320 276 I CB -0.495 37.639 38.000 0.223 0.000 1.028 276 I HN 0.247 nan 8.210 nan 0.000 0.406 277 Y N 1.852 122.185 120.300 0.055 0.000 2.151 277 Y HA -0.294 4.256 4.550 -0.001 0.000 0.284 277 Y C 2.001 177.915 175.900 0.024 0.000 1.166 277 Y CA 2.137 60.257 58.100 0.034 0.000 1.163 277 Y CB -0.534 37.942 38.460 0.027 0.000 0.974 277 Y HN 0.236 nan 8.280 nan 0.000 0.511 278 N N -1.360 117.364 118.700 0.040 0.000 2.336 278 N HA 0.040 4.780 4.740 -0.001 0.000 0.189 278 N C -0.033 175.453 175.510 -0.041 0.000 1.113 278 N CA 0.543 53.565 53.050 -0.047 0.000 0.858 278 N CB 0.254 38.773 38.487 0.054 0.000 0.970 278 N HN 0.027 nan 8.380 nan 0.000 0.471 279 S N -0.007 115.684 115.700 -0.016 0.000 2.977 279 S HA 0.238 4.707 4.470 -0.001 0.000 0.250 279 S C 1.116 175.701 174.600 -0.025 0.000 1.005 279 S CA -0.323 57.871 58.200 -0.011 0.000 1.081 279 S CB 0.285 63.501 63.200 0.026 0.000 1.018 279 S HN 0.165 nan 8.310 nan 0.000 0.539 280 L N 1.100 122.295 121.223 -0.047 0.000 2.083 280 L HA -0.062 4.277 4.340 -0.001 0.000 0.209 280 L C 2.726 179.568 176.870 -0.048 0.000 1.083 280 L CA 1.574 56.386 54.840 -0.046 0.000 0.752 280 L CB -0.893 41.132 42.059 -0.057 0.000 0.899 280 L HN 0.568 nan 8.230 nan 0.000 0.433 281 G N 0.558 109.329 108.800 -0.049 0.000 2.476 281 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.218 281 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.218 281 G C 1.131 176.007 174.900 -0.040 0.000 1.164 281 G CA 0.948 46.023 45.100 -0.042 0.000 0.768 281 G HN 0.526 nan 8.290 nan 0.000 0.560 282 E N -0.196 119.980 120.200 -0.039 0.000 2.423 282 E HA 0.290 4.639 4.350 -0.001 0.000 0.198 282 E C -0.484 176.079 176.600 -0.060 0.000 1.038 282 E CA -0.383 55.993 56.400 -0.040 0.000 1.011 282 E CB 0.397 30.081 29.700 -0.027 0.000 1.118 282 E HN 0.164 nan 8.360 nan 0.000 0.451 283 L N 2.600 123.778 121.223 -0.075 0.000 2.346 283 L HA 0.314 4.653 4.340 -0.001 0.000 0.276 283 L C -0.525 176.281 176.870 -0.107 0.000 1.006 283 L CA -1.031 53.734 54.840 -0.124 0.000 0.817 283 L CB 1.717 43.697 42.059 -0.133 0.000 1.272 283 L HN 0.048 nan 8.230 nan 0.000 0.421 284 D N 1.331 121.655 120.400 -0.125 0.000 2.217 284 D HA 0.281 4.921 4.640 -0.001 0.000 0.248 284 D C 1.084 177.325 176.300 -0.098 0.000 1.008 284 D CA -0.716 53.229 54.000 -0.092 0.000 0.914 284 D CB 1.068 41.822 40.800 -0.076 0.000 1.182 284 D HN 0.273 nan 8.370 nan 0.000 0.451 285 L N 1.469 122.652 121.223 -0.067 0.000 2.103 285 L HA -0.233 4.106 4.340 -0.001 0.000 0.215 285 L C 2.107 178.938 176.870 -0.065 0.000 1.080 285 L CA 2.071 56.877 54.840 -0.057 0.000 0.764 285 L CB -0.813 41.224 42.059 -0.037 0.000 0.890 285 L HN 0.656 nan 8.230 nan 0.000 0.435 286 S N -2.264 113.394 115.700 -0.069 0.000 2.371 286 S HA -0.160 4.309 4.470 -0.001 0.000 0.224 286 S C 1.901 176.444 174.600 -0.096 0.000 1.029 286 S CA 1.597 59.760 58.200 -0.061 0.000 0.978 286 S CB -0.310 62.861 63.200 -0.047 0.000 0.833 286 S HN 0.626 nan 8.310 nan 0.000 0.466 287 T N 3.132 117.583 114.554 -0.171 0.000 2.746 287 T HA -0.066 4.283 4.350 -0.001 0.000 0.267 287 T C 1.696 176.152 174.700 -0.407 0.000 1.039 287 T CA 1.382 63.273 62.100 -0.347 0.000 1.142 287 T CB -0.581 67.985 68.868 -0.503 0.000 0.866 287 T HN 0.307 nan 8.240 nan 0.000 0.444 288 L N 1.556 122.621 121.223 -0.263 0.000 1.971 288 L HA -0.138 4.201 4.340 -0.001 0.000 0.215 288 L C 2.194 179.057 176.870 -0.011 0.000 1.072 288 L CA 1.898 56.660 54.840 -0.130 0.000 0.758 288 L CB -0.606 41.412 42.059 -0.068 0.000 0.889 288 L HN 0.108 nan 8.230 nan 0.000 0.433 289 K N -0.706 119.685 120.400 -0.014 0.000 2.097 289 K HA -0.242 4.077 4.320 -0.001 0.000 0.206 289 K C 2.092 178.731 176.600 0.066 0.000 1.049 289 K CA 1.701 58.003 56.287 0.024 0.000 0.933 289 K CB -0.204 32.300 32.500 0.006 0.000 0.717 289 K HN 0.550 nan 8.250 nan 0.000 0.442 290 E N 0.537 120.779 120.200 0.070 0.000 2.051 290 E HA -0.154 4.195 4.350 -0.001 0.000 0.192 290 E C 1.803 178.610 176.600 0.346 0.000 0.991 290 E CA 1.067 57.563 56.400 0.160 0.000 0.799 290 E CB -0.081 29.709 29.700 0.151 0.000 0.748 290 E HN 0.311 nan 8.360 nan 0.000 0.449 291 F N -0.084 119.950 119.950 0.140 0.000 2.171 291 F HA -0.199 4.328 4.527 -0.001 0.000 0.300 291 F C 2.211 178.093 175.800 0.135 0.000 1.090 291 F CA -0.258 57.911 58.000 0.281 0.000 1.293 291 F CB 0.051 39.217 39.000 0.276 0.000 1.013 291 F HN 0.170 nan 8.300 nan 0.000 0.486 292 L N 0.799 122.184 121.223 0.270 0.000 2.017 292 L HA -0.222 4.118 4.340 -0.001 0.000 0.208 292 L C 2.327 179.224 176.870 0.046 0.000 1.073 292 L CA 1.846 56.763 54.840 0.128 0.000 0.745 292 L CB -1.138 40.975 42.059 0.090 0.000 0.894 292 L HN 0.216 nan 8.230 nan 0.000 0.432 293 E N -1.672 118.552 120.200 0.040 0.000 2.274 293 E HA -0.119 4.231 4.350 -0.001 0.000 0.194 293 E C 2.134 178.678 176.600 -0.092 0.000 0.996 293 E CA 0.818 57.205 56.400 -0.021 0.000 0.840 293 E CB -0.385 29.309 29.700 -0.010 0.000 0.772 293 E HN 0.288 nan 8.360 nan 0.000 0.491 294 V N 2.107 121.945 119.914 -0.128 0.000 2.261 294 V HA -0.274 3.845 4.120 -0.001 0.000 0.246 294 V C 2.364 178.251 176.094 -0.344 0.000 1.047 294 V CA 1.709 63.794 62.300 -0.358 0.000 1.015 294 V CB -0.427 30.883 31.823 -0.855 0.000 0.642 294 V HN 0.283 nan 8.190 nan 0.000 0.446 295 I N -0.334 120.087 120.570 -0.249 0.000 2.194 295 I HA -0.297 3.872 4.170 -0.001 0.000 0.246 295 I C 2.261 178.293 176.117 -0.141 0.000 1.093 295 I CA 1.866 63.069 61.300 -0.162 0.000 1.355 295 I CB -0.346 37.622 38.000 -0.055 0.000 1.046 295 I HN 0.274 nan 8.210 nan 0.000 0.413 296 I N 0.415 120.914 120.570 -0.119 0.000 2.252 296 I HA -0.269 3.900 4.170 -0.001 0.000 0.245 296 I C 1.884 177.903 176.117 -0.164 0.000 1.102 296 I CA 1.575 62.809 61.300 -0.109 0.000 1.385 296 I CB -0.536 37.419 38.000 -0.074 0.000 1.064 296 I HN 0.199 nan 8.210 nan 0.000 0.414 297 D N 0.257 120.526 120.400 -0.218 0.000 2.117 297 D HA -0.159 4.480 4.640 -0.001 0.000 0.198 297 D C 2.350 178.338 176.300 -0.519 0.000 0.982 297 D CA 0.862 54.656 54.000 -0.343 0.000 0.828 297 D CB 0.006 40.611 40.800 -0.324 0.000 0.967 297 D HN 0.221 nan 8.370 nan 0.000 0.464 298 Q N 0.213 119.782 119.800 -0.385 0.000 2.084 298 Q HA -0.068 4.272 4.340 -0.001 0.000 0.202 298 Q C 2.300 178.185 176.000 -0.192 0.000 0.978 298 Q CA 0.772 56.393 55.803 -0.303 0.000 0.844 298 Q CB -0.485 28.132 28.738 -0.202 0.000 0.898 298 Q HN 0.186 nan 8.270 nan 0.000 0.426 299 S N 1.747 117.352 115.700 -0.158 0.000 2.372 299 S HA -0.152 4.318 4.470 -0.001 0.000 0.227 299 S C 1.653 176.198 174.600 -0.092 0.000 1.044 299 S CA 1.346 59.484 58.200 -0.102 0.000 1.050 299 S CB -0.268 62.881 63.200 -0.086 0.000 0.901 299 S HN 0.424 nan 8.310 nan 0.000 0.447 300 N N 0.378 118.999 118.700 -0.132 0.000 2.309 300 N HA -0.074 4.666 4.740 -0.001 0.000 0.182 300 N C 1.451 176.951 175.510 -0.017 0.000 1.018 300 N CA 0.879 53.878 53.050 -0.086 0.000 0.876 300 N CB -0.332 38.096 38.487 -0.097 0.000 0.972 300 N HN 0.642 nan 8.380 nan 0.000 0.434 301 H N 0.210 119.228 119.070 -0.087 0.000 2.326 301 H HA -0.050 4.505 4.556 -0.001 0.000 0.301 301 H C 1.964 177.237 175.328 -0.091 0.000 1.081 301 H CA 0.548 56.533 56.048 -0.105 0.000 1.334 301 H CB 0.130 29.819 29.762 -0.121 0.000 1.385 301 H HN 0.014 nan 8.280 nan 0.000 0.504 302 L N 1.283 122.532 121.223 0.043 0.000 2.131 302 L HA -0.148 4.191 4.340 -0.001 0.000 0.210 302 L C 2.297 179.161 176.870 -0.009 0.000 1.092 302 L CA 1.559 56.397 54.840 -0.004 0.000 0.759 302 L CB -0.399 41.645 42.059 -0.026 0.000 0.903 302 L HN 0.276 nan 8.230 nan 0.000 0.435 303 E N -0.799 119.395 120.200 -0.010 0.000 2.106 303 E HA -0.217 4.132 4.350 -0.001 0.000 0.192 303 E C 1.853 178.451 176.600 -0.002 0.000 0.984 303 E CA 1.402 57.797 56.400 -0.009 0.000 0.806 303 E CB -0.087 29.604 29.700 -0.015 0.000 0.750 303 E HN 0.673 nan 8.360 nan 0.000 0.458 304 N N 0.139 118.839 118.700 -0.001 0.000 2.188 304 N HA -0.116 4.624 4.740 -0.001 0.000 0.184 304 N C 1.963 177.468 175.510 -0.009 0.000 1.018 304 N CA 0.747 53.792 53.050 -0.007 0.000 0.858 304 N CB -0.006 38.470 38.487 -0.019 0.000 0.989 304 N HN 0.199 nan 8.380 nan 0.000 0.426 305 L N 0.969 122.183 121.223 -0.014 0.000 2.141 305 L HA -0.081 4.258 4.340 -0.001 0.000 0.209 305 L C 2.127 179.003 176.870 0.010 0.000 1.094 305 L CA 0.673 55.505 54.840 -0.013 0.000 0.763 305 L CB -0.277 41.763 42.059 -0.033 0.000 0.908 305 L HN 0.217 nan 8.230 nan 0.000 0.437 306 L N -0.556 120.673 121.223 0.010 0.000 2.131 306 L HA -0.122 4.217 4.340 -0.001 0.000 0.206 306 L C 2.106 179.001 176.870 0.042 0.000 1.087 306 L CA 0.705 55.560 54.840 0.024 0.000 0.767 306 L CB -0.578 41.488 42.059 0.012 0.000 0.917 306 L HN 0.310 nan 8.230 nan 0.000 0.441 307 N N 0.137 118.856 118.700 0.031 0.000 2.348 307 N HA -0.213 4.527 4.740 -0.001 0.000 0.185 307 N C 1.663 177.210 175.510 0.062 0.000 1.019 307 N CA 0.985 54.059 53.050 0.039 0.000 0.880 307 N CB -0.038 38.462 38.487 0.022 0.000 0.965 307 N HN 0.435 nan 8.380 nan 0.000 0.437 308 E N 0.376 120.618 120.200 0.069 0.000 2.051 308 E HA 0.020 4.369 4.350 -0.001 0.000 0.189 308 E C 1.846 178.546 176.600 0.167 0.000 0.979 308 E CA 0.263 56.722 56.400 0.098 0.000 0.803 308 E CB 0.090 29.834 29.700 0.073 0.000 0.761 308 E HN 0.229 nan 8.360 nan 0.000 0.451 309 L N 0.711 122.032 121.223 0.164 0.000 2.042 309 L HA -0.221 4.119 4.340 -0.001 0.000 0.210 309 L C 2.559 179.581 176.870 0.254 0.000 1.076 309 L CA 0.495 55.474 54.840 0.232 0.000 0.749 309 L CB -0.508 41.654 42.059 0.173 0.000 0.893 309 L HN 0.254 nan 8.230 nan 0.000 0.432 310 L N 0.090 121.409 121.223 0.159 0.000 1.973 310 L HA -0.200 4.140 4.340 -0.001 0.000 0.208 310 L C 2.230 179.168 176.870 0.113 0.000 1.073 310 L CA 1.871 56.783 54.840 0.120 0.000 0.746 310 L CB -0.918 41.184 42.059 0.072 0.000 0.891 310 L HN 0.190 nan 8.230 nan 0.000 0.433 311 D N -0.846 119.616 120.400 0.104 0.000 2.154 311 D HA -0.318 4.322 4.640 -0.001 0.000 0.190 311 D C 2.086 178.440 176.300 0.090 0.000 1.003 311 D CA 1.969 56.018 54.000 0.083 0.000 0.849 311 D CB -0.488 40.364 40.800 0.088 0.000 0.942 311 D HN 0.403 nan 8.370 nan 0.000 0.446 312 F N 1.918 121.887 119.950 0.033 0.000 2.069 312 F HA -0.283 4.243 4.527 -0.001 0.000 0.298 312 F C 2.570 178.379 175.800 0.015 0.000 1.113 312 F CA 2.558 60.569 58.000 0.019 0.000 1.214 312 F CB -0.648 38.374 39.000 0.037 0.000 0.978 312 F HN 0.025 nan 8.300 nan 0.000 0.474 313 S N 1.412 117.048 115.700 -0.107 0.000 2.365 313 S HA -0.273 4.197 4.470 -0.001 0.000 0.225 313 S C 2.075 176.528 174.600 -0.245 0.000 1.039 313 S CA 1.377 59.445 58.200 -0.220 0.000 1.033 313 S CB -0.944 62.294 63.200 0.063 0.000 0.887 313 S HN 0.552 nan 8.310 nan 0.000 0.447 314 R N 1.092 121.517 120.500 -0.125 0.000 2.293 314 R HA 0.135 4.474 4.340 -0.001 0.000 0.219 314 R C 2.059 178.275 176.300 -0.140 0.000 1.091 314 R CA 0.902 56.942 56.100 -0.100 0.000 1.004 314 R CB -0.726 29.546 30.300 -0.045 0.000 0.865 314 R HN 0.506 nan 8.270 nan 0.000 0.469 315 L N -0.080 121.006 121.223 -0.228 0.000 2.262 315 L HA 0.065 4.405 4.340 -0.001 0.000 0.197 315 L C 1.919 178.618 176.870 -0.284 0.000 1.073 315 L CA 0.375 55.087 54.840 -0.213 0.000 0.800 315 L CB -0.248 41.711 42.059 -0.167 0.000 0.987 315 L HN 0.020 nan 8.230 nan 0.000 0.470 316 E N 0.660 120.542 120.200 -0.530 0.000 2.482 316 E HA -0.111 4.238 4.350 -0.001 0.000 0.200 316 E C 1.231 177.675 176.600 -0.261 0.000 1.147 316 E CA 0.275 56.405 56.400 -0.450 0.000 0.912 316 E CB 0.203 29.462 29.700 -0.735 0.000 0.938 316 E HN 0.232 nan 8.360 nan 0.000 0.519 317 R N -0.166 120.210 120.500 -0.207 0.000 2.509 317 R HA 0.078 4.418 4.340 -0.001 0.000 0.297 317 R C -0.074 176.172 176.300 -0.091 0.000 0.951 317 R CA 0.027 56.054 56.100 -0.122 0.000 1.103 317 R CB 0.446 30.682 30.300 -0.105 0.000 1.283 317 R HN -0.050 nan 8.270 nan 0.000 0.534 318 K N -0.156 120.184 120.400 -0.100 0.000 3.069 318 K HA -0.151 4.168 4.320 -0.001 0.000 0.267 318 K C -0.336 176.228 176.600 -0.060 0.000 1.082 318 K CA 1.057 57.301 56.287 -0.071 0.000 0.782 318 K CB -1.889 30.579 32.500 -0.053 0.000 1.230 318 K HN 0.290 nan 8.250 nan 0.000 0.488 319 S N -0.450 115.210 115.700 -0.067 0.000 2.592 319 S HA 0.468 4.937 4.470 -0.001 0.000 0.243 319 S C -0.406 174.165 174.600 -0.047 0.000 1.160 319 S CA -0.867 57.302 58.200 -0.052 0.000 1.145 319 S CB 0.511 63.681 63.200 -0.049 0.000 0.909 319 S HN 0.231 nan 8.310 nan 0.000 0.487 320 L N 1.142 122.336 121.223 -0.048 0.000 2.422 320 L HA 0.619 4.959 4.340 -0.001 0.000 0.264 320 L C -0.930 175.912 176.870 -0.046 0.000 0.984 320 L CA -0.232 54.584 54.840 -0.042 0.000 0.819 320 L CB 2.245 44.281 42.059 -0.039 0.000 1.330 320 L HN 0.392 nan 8.230 nan 0.000 0.410 321 Q N 2.932 122.705 119.800 -0.046 0.000 2.359 321 Q HA 0.605 4.944 4.340 -0.001 0.000 0.275 321 Q C -1.462 174.492 176.000 -0.077 0.000 1.082 321 Q CA -0.975 54.790 55.803 -0.063 0.000 0.849 321 Q CB 2.214 30.919 28.738 -0.054 0.000 1.377 321 Q HN 0.567 nan 8.270 nan 0.000 0.452 322 I N 1.872 122.368 120.570 -0.123 0.000 2.460 322 I HA 0.346 4.515 4.170 -0.001 0.000 0.298 322 I C -0.378 175.664 176.117 -0.126 0.000 0.989 322 I CA -0.474 60.730 61.300 -0.160 0.000 1.173 322 I CB 1.317 39.092 38.000 -0.376 0.000 1.338 322 I HN 0.556 nan 8.210 nan 0.000 0.456 323 N N 6.028 124.667 118.700 -0.101 0.000 2.746 323 N HA 0.265 5.004 4.740 -0.001 0.000 0.250 323 N C -0.470 174.951 175.510 -0.149 0.000 1.146 323 N CA -0.545 52.443 53.050 -0.104 0.000 0.828 323 N CB 1.423 39.868 38.487 -0.069 0.000 1.158 323 N HN 0.402 nan 8.380 nan 0.000 0.519 324 R N 1.503 121.859 120.500 -0.239 0.000 2.643 324 R HA 0.111 4.451 4.340 -0.001 0.000 0.270 324 R C 0.457 176.388 176.300 -0.615 0.000 1.061 324 R CA 0.302 56.141 56.100 -0.436 0.000 1.107 324 R CB 0.682 30.612 30.300 -0.617 0.000 0.999 324 R HN 0.624 nan 8.270 nan 0.000 0.460 325 E N 0.812 120.671 120.200 -0.567 0.000 2.445 325 E HA 0.220 4.570 4.350 -0.001 0.000 0.279 325 E C -1.362 175.182 176.600 -0.092 0.000 1.018 325 E CA -1.061 55.137 56.400 -0.336 0.000 0.816 325 E CB 1.129 30.761 29.700 -0.113 0.000 1.356 325 E HN 0.223 nan 8.360 nan 0.000 0.462 326 K N 1.451 121.941 120.400 0.149 0.000 2.237 326 K HA 0.219 4.538 4.320 -0.001 0.000 0.283 326 K C -0.838 175.803 176.600 0.068 0.000 1.080 326 K CA -0.112 56.280 56.287 0.174 0.000 0.965 326 K CB 0.503 33.100 32.500 0.162 0.000 1.098 326 K HN 0.246 nan 8.250 nan 0.000 0.434 327 V N 2.099 122.039 119.914 0.044 0.000 2.513 327 V HA 0.059 4.178 4.120 -0.001 0.000 0.299 327 V C -0.035 176.068 176.094 0.015 0.000 1.035 327 V CA -1.074 61.233 62.300 0.011 0.000 0.889 327 V CB 1.662 33.473 31.823 -0.019 0.000 0.988 327 V HN 0.593 nan 8.190 nan 0.000 0.440 328 D N 3.361 123.766 120.400 0.009 0.000 2.383 328 D HA 0.091 4.730 4.640 -0.001 0.000 0.245 328 D C 1.001 177.297 176.300 -0.007 0.000 1.263 328 D CA 0.139 54.146 54.000 0.011 0.000 0.936 328 D CB 0.670 41.479 40.800 0.015 0.000 1.053 328 D HN 0.523 nan 8.370 nan 0.000 0.507 329 L N 3.087 124.307 121.223 -0.005 0.000 2.089 329 L HA -0.311 4.028 4.340 -0.001 0.000 0.213 329 L C 2.106 178.942 176.870 -0.057 0.000 1.079 329 L CA 1.247 56.069 54.840 -0.030 0.000 0.758 329 L CB -0.110 41.943 42.059 -0.009 0.000 0.891 329 L HN 0.550 nan 8.230 nan 0.000 0.433 330 c N 0.264 118.871 118.600 0.013 0.000 2.413 330 c HA -0.193 4.376 4.570 -0.001 0.000 0.277 330 c C 2.384 176.405 174.090 -0.114 0.000 1.265 330 c CA 1.184 57.539 56.329 0.042 0.000 1.752 330 c CB -1.189 41.441 42.510 0.200 0.000 1.998 330 c HN 0.803 nan 8.230 nan 0.000 0.489 331 D N 0.406 120.767 120.400 -0.066 0.000 2.123 331 D HA -0.137 4.502 4.640 -0.001 0.000 0.200 331 D C 1.976 178.194 176.300 -0.137 0.000 0.976 331 D CA 0.853 54.805 54.000 -0.081 0.000 0.831 331 D CB -0.737 40.043 40.800 -0.034 0.000 0.974 331 D HN 0.442 nan 8.370 nan 0.000 0.469 332 L N 0.566 121.712 121.223 -0.128 0.000 2.079 332 L HA -0.135 4.204 4.340 -0.001 0.000 0.210 332 L C 2.270 179.030 176.870 -0.183 0.000 1.081 332 L CA 1.506 56.270 54.840 -0.127 0.000 0.752 332 L CB -0.157 41.842 42.059 -0.100 0.000 0.896 332 L HN 0.228 nan 8.230 nan 0.000 0.433 333 V N -3.384 116.353 119.914 -0.295 0.000 2.548 333 V HA -0.179 3.940 4.120 -0.001 0.000 0.249 333 V C 2.248 178.097 176.094 -0.408 0.000 1.055 333 V CA 1.765 63.832 62.300 -0.389 0.000 1.065 333 V CB -0.771 30.691 31.823 -0.603 0.000 0.681 333 V HN 0.552 nan 8.190 nan 0.000 0.462 334 E N 0.954 120.893 120.200 -0.434 0.000 2.060 334 E HA -0.175 4.174 4.350 -0.001 0.000 0.189 334 E C 2.389 178.912 176.600 -0.129 0.000 0.974 334 E CA 1.107 57.346 56.400 -0.267 0.000 0.808 334 E CB -0.088 29.499 29.700 -0.187 0.000 0.768 334 E HN 0.589 nan 8.360 nan 0.000 0.453 335 S N 0.162 115.794 115.700 -0.114 0.000 2.392 335 S HA -0.243 4.226 4.470 -0.001 0.000 0.232 335 S C 2.007 176.568 174.600 -0.066 0.000 1.041 335 S CA 1.601 59.758 58.200 -0.071 0.000 1.026 335 S CB -0.315 62.846 63.200 -0.065 0.000 0.845 335 S HN 0.422 nan 8.310 nan 0.000 0.465 336 A N 0.581 123.345 122.820 -0.093 0.000 1.898 336 A HA 0.051 4.371 4.320 -0.001 0.000 0.216 336 A C 2.372 179.923 177.584 -0.054 0.000 1.181 336 A CA 1.637 53.628 52.037 -0.076 0.000 0.620 336 A CB -1.000 17.941 19.000 -0.098 0.000 0.819 336 A HN 0.472 nan 8.150 nan 0.000 0.442 337 V N 0.697 120.569 119.914 -0.070 0.000 2.287 337 V HA -0.290 3.829 4.120 -0.001 0.000 0.248 337 V C 2.299 178.394 176.094 0.001 0.000 1.053 337 V CA 2.358 64.643 62.300 -0.024 0.000 1.027 337 V CB -1.212 30.603 31.823 -0.014 0.000 0.646 337 V HN 0.631 nan 8.190 nan 0.000 0.447 338 N N 0.247 118.942 118.700 -0.008 0.000 2.258 338 N HA -0.122 4.617 4.740 -0.001 0.000 0.187 338 N C 1.340 176.857 175.510 0.013 0.000 1.012 338 N CA 1.224 54.278 53.050 0.006 0.000 0.870 338 N CB -0.269 38.217 38.487 -0.002 0.000 0.977 338 N HN 0.514 nan 8.380 nan 0.000 0.434 339 A N -1.145 121.678 122.820 0.004 0.000 2.327 339 A HA 0.275 4.595 4.320 -0.001 0.000 0.228 339 A C 1.199 178.802 177.584 0.033 0.000 1.275 339 A CA 0.189 52.232 52.037 0.011 0.000 0.875 339 A CB -0.116 18.880 19.000 -0.007 0.000 0.925 339 A HN 0.313 nan 8.150 nan 0.000 0.493 340 I N -1.595 119.007 120.570 0.052 0.000 4.916 340 I HA -0.012 4.157 4.170 -0.001 0.000 0.335 340 I C 1.957 178.143 176.117 0.115 0.000 1.274 340 I CA 0.309 61.668 61.300 0.098 0.000 1.365 340 I CB 0.322 38.376 38.000 0.090 0.000 1.395 340 I HN 0.302 nan 8.210 nan 0.000 0.485 341 K N 1.410 121.854 120.400 0.075 0.000 2.286 341 K HA -0.201 4.119 4.320 -0.001 0.000 0.203 341 K C 1.274 177.920 176.600 0.076 0.000 1.045 341 K CA 1.599 57.924 56.287 0.064 0.000 0.935 341 K CB -0.168 32.360 32.500 0.047 0.000 0.737 341 K HN 0.293 nan 8.250 nan 0.000 0.460 342 E N 0.807 121.067 120.200 0.100 0.000 1.998 342 E HA -0.157 4.193 4.350 -0.001 0.000 0.196 342 E C 1.679 178.391 176.600 0.186 0.000 1.003 342 E CA 1.549 58.023 56.400 0.124 0.000 0.829 342 E CB -0.349 29.429 29.700 0.130 0.000 0.777 342 E HN 0.287 nan 8.360 nan 0.000 0.460 343 F N 1.341 121.316 119.950 0.042 0.000 2.087 343 F HA -0.297 4.230 4.527 -0.001 0.000 0.299 343 F C 2.052 177.898 175.800 0.077 0.000 1.100 343 F CA 1.518 59.549 58.000 0.051 0.000 1.226 343 F CB -1.007 37.992 39.000 -0.001 0.000 0.983 343 F HN 0.064 nan 8.300 nan 0.000 0.479 344 A N -0.433 122.398 122.820 0.018 0.000 1.881 344 A HA -0.312 4.007 4.320 -0.001 0.000 0.219 344 A C 2.465 180.016 177.584 -0.054 0.000 1.215 344 A CA 2.869 54.867 52.037 -0.064 0.000 0.648 344 A CB -1.517 17.489 19.000 0.010 0.000 0.832 344 A HN 0.455 nan 8.150 nan 0.000 0.455 345 S N -0.010 115.689 115.700 -0.003 0.000 2.383 345 S HA -0.098 4.372 4.470 -0.001 0.000 0.227 345 S C 2.089 176.670 174.600 -0.031 0.000 1.026 345 S CA 1.292 59.489 58.200 -0.005 0.000 0.981 345 S CB -0.344 62.866 63.200 0.015 0.000 0.818 345 S HN 0.673 nan 8.310 nan 0.000 0.472 346 S N 0.383 116.070 115.700 -0.022 0.000 2.493 346 S HA -0.102 4.367 4.470 -0.001 0.000 0.243 346 S C 0.808 175.225 174.600 -0.306 0.000 0.991 346 S CA 1.120 59.268 58.200 -0.086 0.000 0.957 346 S CB -0.223 63.001 63.200 0.039 0.000 0.756 346 S HN 0.611 nan 8.310 nan 0.000 0.521 347 H N -0.288 118.665 119.070 -0.195 0.000 2.916 347 H HA 0.312 4.867 4.556 -0.001 0.000 0.262 347 H C 0.166 175.409 175.328 -0.142 0.000 1.178 347 H CA -0.387 55.538 56.048 -0.205 0.000 1.090 347 H CB 0.215 29.761 29.762 -0.359 0.000 1.657 347 H HN 0.198 nan 8.280 nan 0.000 0.601 348 N N 0.490 119.169 118.700 -0.034 0.000 2.758 348 N HA -0.160 4.579 4.740 -0.001 0.000 0.248 348 N C -1.522 173.982 175.510 -0.010 0.000 1.076 348 N CA 0.486 53.524 53.050 -0.021 0.000 0.696 348 N CB -1.210 37.264 38.487 -0.020 0.000 0.979 348 N HN 0.102 nan 8.380 nan 0.000 0.550 349 V N 1.096 120.998 119.914 -0.019 0.000 2.417 349 V HA 0.359 4.479 4.120 -0.001 0.000 0.291 349 V C 0.618 176.722 176.094 0.017 0.000 1.024 349 V CA -1.018 61.273 62.300 -0.015 0.000 0.861 349 V CB 1.701 33.486 31.823 -0.065 0.000 0.985 349 V HN 0.395 nan 8.190 nan 0.000 0.436 350 N N 3.078 121.809 118.700 0.053 0.000 2.529 350 N HA 0.424 5.164 4.740 -0.001 0.000 0.278 350 N C -0.883 174.685 175.510 0.096 0.000 1.146 350 N CA -0.355 52.739 53.050 0.073 0.000 0.980 350 N CB 1.747 40.287 38.487 0.089 0.000 1.124 350 N HN 0.510 nan 8.380 nan 0.000 0.458 351 V N 2.460 122.422 119.914 0.080 0.000 2.378 351 V HA 0.518 4.637 4.120 -0.001 0.000 0.288 351 V C -0.193 175.960 176.094 0.098 0.000 1.016 351 V CA -0.840 61.514 62.300 0.091 0.000 0.840 351 V CB 1.005 32.869 31.823 0.068 0.000 0.994 351 V HN 0.452 nan 8.190 nan 0.000 0.431 352 L N 5.372 126.667 121.223 0.120 0.000 2.341 352 L HA 0.625 4.965 4.340 -0.001 0.000 0.278 352 L C -0.928 176.049 176.870 0.179 0.000 1.005 352 L CA -0.394 54.508 54.840 0.104 0.000 0.818 352 L CB 2.161 44.234 42.059 0.023 0.000 1.259 352 L HN 0.689 nan 8.230 nan 0.000 0.418 353 F N 3.693 123.642 119.950 -0.002 0.000 2.403 353 F HA 0.504 5.030 4.527 -0.001 0.000 0.355 353 F C -0.177 175.615 175.800 -0.012 0.000 1.119 353 F CA -0.465 57.533 58.000 -0.004 0.000 1.007 353 F CB 0.977 39.976 39.000 -0.001 0.000 1.194 353 F HN 0.377 nan 8.300 nan 0.000 0.443 354 E N 2.987 122.973 120.200 -0.357 0.000 2.212 354 E HA 0.408 4.758 4.350 -0.001 0.000 0.270 354 E C -1.293 174.933 176.600 -0.623 0.000 0.956 354 E CA -0.403 55.733 56.400 -0.441 0.000 0.825 354 E CB 2.215 31.802 29.700 -0.189 0.000 1.167 354 E HN 0.562 nan 8.360 nan 0.000 0.400 355 S N 1.868 117.287 115.700 -0.468 0.000 2.532 355 S HA 0.424 4.894 4.470 -0.001 0.000 0.299 355 S C 0.032 174.548 174.600 -0.140 0.000 1.105 355 S CA -0.505 57.507 58.200 -0.313 0.000 1.018 355 S CB 0.422 63.429 63.200 -0.323 0.000 1.021 355 S HN 0.525 nan 8.310 nan 0.000 0.483 356 N N 1.935 120.598 118.700 -0.062 0.000 2.181 356 N HA 0.160 4.899 4.740 -0.001 0.000 0.207 356 N C -0.362 175.149 175.510 0.002 0.000 1.182 356 N CA 0.047 53.084 53.050 -0.022 0.000 0.893 356 N CB 1.223 39.713 38.487 0.004 0.000 1.032 356 N HN 0.290 nan 8.380 nan 0.000 0.513 357 V N 2.213 122.132 119.914 0.008 0.000 3.103 357 V HA 0.462 4.581 4.120 -0.001 0.000 0.318 357 V C -2.184 173.918 176.094 0.013 0.000 1.114 357 V CA -2.188 60.126 62.300 0.022 0.000 1.020 357 V CB 2.284 34.132 31.823 0.043 0.000 1.085 357 V HN -0.041 nan 8.190 nan 0.000 0.446 358 P HA 0.172 nan 4.420 nan 0.000 0.275 358 P C -0.671 176.648 177.300 0.031 0.000 1.228 358 P CA -0.153 62.956 63.100 0.015 0.000 0.786 358 P CB 0.747 32.457 31.700 0.017 0.000 0.927 359 c N 4.473 123.093 118.600 0.033 0.000 2.582 359 c HA 0.248 4.818 4.570 -0.001 0.000 0.477 359 c C -1.078 173.049 174.090 0.062 0.000 1.221 359 c CA -0.597 55.772 56.329 0.066 0.000 1.572 359 c CB -1.490 41.072 42.510 0.087 0.000 1.866 359 c HN 0.529 nan 8.230 nan 0.000 0.594 360 P HA 0.134 nan 4.420 nan 0.000 0.280 360 P C 0.095 177.423 177.300 0.046 0.000 1.431 360 P CA 0.052 63.179 63.100 0.045 0.000 1.058 360 P CB -0.065 31.655 31.700 0.033 0.000 1.521 361 V N 2.649 122.597 119.914 0.056 0.000 2.886 361 V HA -0.184 3.935 4.120 -0.001 0.000 0.294 361 V C 1.142 177.259 176.094 0.040 0.000 1.219 361 V CA 0.646 62.977 62.300 0.050 0.000 1.334 361 V CB -1.090 30.772 31.823 0.064 0.000 0.828 361 V HN 0.408 nan 8.190 nan 0.000 0.480 362 E N 4.664 124.886 120.200 0.037 0.000 2.283 362 E HA 0.798 5.147 4.350 -0.001 0.000 0.271 362 E C -0.293 176.334 176.600 0.044 0.000 1.031 362 E CA -0.733 55.691 56.400 0.040 0.000 0.868 362 E CB 2.021 31.744 29.700 0.040 0.000 1.094 362 E HN 0.793 nan 8.360 nan 0.000 0.401 363 A N 1.839 124.696 122.820 0.063 0.000 2.594 363 A HA 0.423 4.742 4.320 -0.001 0.000 0.295 363 A C -2.095 175.586 177.584 0.161 0.000 1.071 363 A CA -0.744 51.336 52.037 0.072 0.000 0.685 363 A CB 1.358 20.368 19.000 0.018 0.000 1.285 363 A HN 0.629 nan 8.150 nan 0.000 0.405 364 Y N 2.238 122.530 120.300 -0.013 0.000 2.919 364 Y HA 0.565 5.115 4.550 -0.001 0.000 0.341 364 Y C -0.564 175.352 175.900 0.027 0.000 1.045 364 Y CA -1.102 57.000 58.100 0.003 0.000 1.218 364 Y CB 0.306 38.767 38.460 0.001 0.000 1.137 364 Y HN 0.707 nan 8.280 nan 0.000 0.577 365 I N -1.391 119.118 120.570 -0.101 0.000 3.352 365 I HA 0.488 4.657 4.170 -0.001 0.000 0.316 365 I C -1.086 174.997 176.117 -0.057 0.000 1.214 365 I CA -1.359 59.935 61.300 -0.010 0.000 0.934 365 I CB 1.264 39.256 38.000 -0.013 0.000 1.310 365 I HN 0.055 nan 8.210 nan 0.000 0.475 366 D N 2.878 123.334 120.400 0.093 0.000 2.347 366 D HA 0.420 5.060 4.640 -0.001 0.000 0.235 366 D C -1.734 174.562 176.300 -0.006 0.000 1.149 366 D CA -2.310 51.705 54.000 0.026 0.000 0.850 366 D CB 1.337 42.178 40.800 0.069 0.000 1.061 366 D HN 0.323 nan 8.370 nan 0.000 0.487 367 P HA -0.170 nan 4.420 nan 0.000 0.216 367 P C 1.292 178.568 177.300 -0.039 0.000 1.150 367 P CA 1.107 64.179 63.100 -0.047 0.000 0.843 367 P CB 0.190 31.863 31.700 -0.044 0.000 0.787 368 T N 0.114 114.652 114.554 -0.026 0.000 2.652 368 T HA -0.110 4.239 4.350 -0.001 0.000 0.267 368 T C 1.945 176.636 174.700 -0.014 0.000 1.039 368 T CA 1.292 63.380 62.100 -0.020 0.000 1.153 368 T CB -0.315 68.545 68.868 -0.014 0.000 0.863 368 T HN 0.070 nan 8.240 nan 0.000 0.428 369 R N 0.637 121.140 120.500 0.005 0.000 2.148 369 R HA 0.136 4.475 4.340 -0.001 0.000 0.223 369 R C 2.316 178.603 176.300 -0.022 0.000 1.088 369 R CA 0.632 56.744 56.100 0.021 0.000 0.985 369 R CB -0.552 29.804 30.300 0.092 0.000 0.880 369 R HN 0.410 nan 8.270 nan 0.000 0.451 370 I N 0.425 120.955 120.570 -0.067 0.000 2.353 370 I HA -0.150 4.020 4.170 -0.001 0.000 0.248 370 I C 2.531 178.597 176.117 -0.086 0.000 1.119 370 I CA 0.737 61.965 61.300 -0.120 0.000 1.417 370 I CB -0.730 37.170 38.000 -0.168 0.000 1.078 370 I HN 0.142 nan 8.210 nan 0.000 0.421 371 R N 1.129 121.588 120.500 -0.069 0.000 2.105 371 R HA -0.245 4.094 4.340 -0.001 0.000 0.239 371 R C 2.243 178.511 176.300 -0.053 0.000 1.135 371 R CA 1.886 57.948 56.100 -0.063 0.000 0.967 371 R CB -0.180 30.089 30.300 -0.052 0.000 0.861 371 R HN 0.471 nan 8.270 nan 0.000 0.442 372 Q N -0.027 119.749 119.800 -0.040 0.000 2.079 372 Q HA -0.107 4.232 4.340 -0.001 0.000 0.200 372 Q C 1.989 177.969 176.000 -0.034 0.000 0.974 372 Q CA 1.644 57.430 55.803 -0.029 0.000 0.840 372 Q CB 0.083 28.814 28.738 -0.012 0.000 0.898 372 Q HN 0.205 nan 8.270 nan 0.000 0.430 373 V N 0.941 120.831 119.914 -0.040 0.000 2.295 373 V HA -0.251 3.868 4.120 -0.001 0.000 0.246 373 V C 2.393 178.451 176.094 -0.060 0.000 1.049 373 V CA 1.132 63.407 62.300 -0.042 0.000 1.024 373 V CB -0.522 31.270 31.823 -0.051 0.000 0.648 373 V HN 0.417 nan 8.190 nan 0.000 0.447 374 L N -0.622 120.560 121.223 -0.068 0.000 1.956 374 L HA -0.206 4.133 4.340 -0.001 0.000 0.216 374 L C 2.379 179.208 176.870 -0.067 0.000 1.073 374 L CA 2.062 56.858 54.840 -0.073 0.000 0.762 374 L CB -1.400 40.610 42.059 -0.081 0.000 0.889 374 L HN 0.268 nan 8.230 nan 0.000 0.433 375 L N -0.140 121.049 121.223 -0.057 0.000 2.189 375 L HA -0.276 4.063 4.340 -0.001 0.000 0.214 375 L C 2.304 179.141 176.870 -0.056 0.000 1.097 375 L CA 1.216 56.027 54.840 -0.048 0.000 0.764 375 L CB -0.491 41.541 42.059 -0.044 0.000 0.900 375 L HN 0.438 nan 8.230 nan 0.000 0.436 376 N N 0.211 118.872 118.700 -0.065 0.000 2.106 376 N HA -0.139 4.600 4.740 -0.001 0.000 0.188 376 N C 1.745 177.180 175.510 -0.125 0.000 1.029 376 N CA 1.504 54.507 53.050 -0.077 0.000 0.848 376 N CB -0.086 38.363 38.487 -0.062 0.000 1.007 376 N HN 0.249 nan 8.380 nan 0.000 0.423 377 L N -0.179 120.943 121.223 -0.169 0.000 2.095 377 L HA 0.005 4.344 4.340 -0.001 0.000 0.204 377 L C 2.325 179.097 176.870 -0.163 0.000 1.080 377 L CA 0.432 55.103 54.840 -0.281 0.000 0.759 377 L CB -0.617 41.255 42.059 -0.312 0.000 0.914 377 L HN 0.082 nan 8.230 nan 0.000 0.439 378 L N 0.058 121.230 121.223 -0.086 0.000 1.956 378 L HA -0.289 4.050 4.340 -0.001 0.000 0.216 378 L C 2.583 179.458 176.870 0.009 0.000 1.073 378 L CA 1.615 56.439 54.840 -0.027 0.000 0.762 378 L CB -0.899 41.155 42.059 -0.008 0.000 0.889 378 L HN 0.344 nan 8.230 nan 0.000 0.433 379 N N -0.017 118.703 118.700 0.032 0.000 2.036 379 N HA -0.256 4.484 4.740 -0.001 0.000 0.199 379 N C 1.650 177.219 175.510 0.098 0.000 1.036 379 N CA 1.965 55.083 53.050 0.114 0.000 0.870 379 N CB -0.460 38.029 38.487 0.004 0.000 1.055 379 N HN 0.374 nan 8.380 nan 0.000 0.436 380 N N 0.537 119.255 118.700 0.031 0.000 2.205 380 N HA -0.090 4.649 4.740 -0.001 0.000 0.186 380 N C 1.730 177.321 175.510 0.135 0.000 1.015 380 N CA 0.972 54.098 53.050 0.127 0.000 0.862 380 N CB -0.674 37.844 38.487 0.052 0.000 0.986 380 N HN 0.336 nan 8.380 nan 0.000 0.429 381 G N 0.599 109.408 108.800 0.015 0.000 2.421 381 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.216 381 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.216 381 G C 1.745 176.611 174.900 -0.057 0.000 1.171 381 G CA 0.829 45.925 45.100 -0.007 0.000 0.775 381 G HN 0.177 nan 8.290 nan 0.000 0.543 382 V N 1.036 120.891 119.914 -0.098 0.000 2.223 382 V HA -0.164 3.956 4.120 -0.001 0.000 0.244 382 V C 2.642 178.491 176.094 -0.410 0.000 1.045 382 V CA 2.303 64.437 62.300 -0.277 0.000 1.000 382 V CB -0.601 30.977 31.823 -0.407 0.000 0.635 382 V HN 0.425 nan 8.190 nan 0.000 0.445 383 K N -0.629 119.575 120.400 -0.328 0.000 2.127 383 K HA -0.211 4.108 4.320 -0.001 0.000 0.208 383 K C -0.005 176.255 176.600 -0.567 0.000 1.047 383 K CA 1.648 57.671 56.287 -0.439 0.000 0.927 383 K CB -0.138 32.188 32.500 -0.290 0.000 0.716 383 K HN 0.523 nan 8.250 nan 0.000 0.450 384 Y N 0.688 120.916 120.300 -0.120 0.000 2.417 384 Y HA 0.239 4.789 4.550 -0.001 0.000 0.336 384 Y C -0.207 175.635 175.900 -0.097 0.000 0.961 384 Y CA -0.592 57.457 58.100 -0.085 0.000 1.215 384 Y CB 1.527 39.959 38.460 -0.046 0.000 1.120 384 Y HN 0.036 nan 8.280 nan 0.000 0.499 385 S N 1.084 116.791 115.700 0.011 0.000 2.636 385 S HA 0.482 4.952 4.470 -0.001 0.000 0.268 385 S C -1.490 173.103 174.600 -0.012 0.000 1.159 385 S CA -1.523 56.661 58.200 -0.027 0.000 0.815 385 S CB 1.185 64.332 63.200 -0.089 0.000 1.130 385 S HN 0.204 nan 8.310 nan 0.000 0.471 386 K N 1.775 122.161 120.400 -0.023 0.000 2.430 386 K HA 0.132 4.452 4.320 -0.001 0.000 0.280 386 K C 0.735 177.336 176.600 0.002 0.000 1.063 386 K CA -0.078 56.205 56.287 -0.006 0.000 1.071 386 K CB 0.240 32.732 32.500 -0.013 0.000 0.899 386 K HN 0.482 nan 8.250 nan 0.000 0.473 387 K N 1.320 121.729 120.400 0.014 0.000 2.211 387 K HA -0.159 4.160 4.320 -0.001 0.000 0.204 387 K C 0.092 176.701 176.600 0.015 0.000 1.047 387 K CA 1.159 57.458 56.287 0.021 0.000 0.935 387 K CB 0.043 32.559 32.500 0.026 0.000 0.728 387 K HN 0.573 nan 8.250 nan 0.000 0.452 388 D N -0.993 119.413 120.400 0.011 0.000 2.375 388 D HA 0.489 5.128 4.640 -0.001 0.000 0.241 388 D C -1.837 174.467 176.300 0.007 0.000 1.361 388 D CA -0.152 53.853 54.000 0.008 0.000 0.995 388 D CB 1.057 41.862 40.800 0.009 0.000 1.312 388 D HN 0.115 nan 8.370 nan 0.000 0.576 389 A N 3.502 126.325 122.820 0.006 0.000 2.577 389 A HA 0.607 4.926 4.320 -0.001 0.000 0.297 389 A C -2.345 175.246 177.584 0.011 0.000 1.060 389 A CA -0.972 51.070 52.037 0.008 0.000 0.697 389 A CB 1.653 20.656 19.000 0.005 0.000 1.281 389 A HN 0.344 nan 8.150 nan 0.000 0.402 390 P HA 0.036 nan 4.420 nan 0.000 0.234 390 P C 0.486 177.809 177.300 0.039 0.000 1.175 390 P CA 0.795 63.909 63.100 0.023 0.000 0.801 390 P CB 0.369 32.082 31.700 0.022 0.000 0.891 391 D N 1.162 121.591 120.400 0.048 0.000 2.312 391 D HA -0.050 4.589 4.640 -0.001 0.000 0.211 391 D C 0.468 176.848 176.300 0.134 0.000 0.964 391 D CA 0.293 54.345 54.000 0.087 0.000 0.877 391 D CB 0.191 41.043 40.800 0.087 0.000 0.924 391 D HN 0.348 nan 8.370 nan 0.000 0.515 392 K N 0.669 121.107 120.400 0.064 0.000 2.412 392 K HA 0.125 4.445 4.320 -0.001 0.000 0.281 392 K C -0.332 176.308 176.600 0.066 0.000 1.027 392 K CA -0.229 56.058 56.287 0.001 0.000 0.989 392 K CB 0.438 32.904 32.500 -0.057 0.000 0.935 392 K HN 0.024 nan 8.250 nan 0.000 0.475 393 Y N -1.207 119.093 120.300 0.001 0.000 2.705 393 Y HA 0.723 5.273 4.550 -0.001 0.000 0.332 393 Y C -1.274 174.627 175.900 0.001 0.000 1.157 393 Y CA -1.580 56.521 58.100 0.002 0.000 1.091 393 Y CB 1.250 39.715 38.460 0.008 0.000 1.301 393 Y HN 0.182 nan 8.280 nan 0.000 0.488 394 V N 1.460 121.509 119.914 0.226 0.000 2.623 394 V HA 0.416 4.535 4.120 -0.001 0.000 0.304 394 V C -1.060 175.212 176.094 0.297 0.000 1.054 394 V CA -1.017 61.375 62.300 0.155 0.000 0.882 394 V CB 1.777 33.629 31.823 0.048 0.000 1.002 394 V HN 0.737 nan 8.190 nan 0.000 0.424 395 K N 3.717 124.309 120.400 0.319 0.000 2.394 395 K HA 0.689 5.008 4.320 -0.001 0.000 0.260 395 K C -1.270 175.415 176.600 0.140 0.000 0.967 395 K CA -0.464 55.958 56.287 0.226 0.000 0.855 395 K CB 1.913 34.533 32.500 0.200 0.000 1.101 395 K HN 0.473 nan 8.250 nan 0.000 0.433 396 V N 6.554 126.560 119.914 0.153 0.000 2.383 396 V HA 0.350 4.469 4.120 -0.001 0.000 0.275 396 V C -0.148 176.076 176.094 0.217 0.000 1.036 396 V CA -0.521 61.877 62.300 0.165 0.000 0.889 396 V CB 0.971 32.896 31.823 0.170 0.000 0.985 396 V HN 0.641 nan 8.190 nan 0.000 0.459 397 I N 6.195 126.842 120.570 0.129 0.000 2.382 397 I HA 0.345 4.514 4.170 -0.001 0.000 0.286 397 I C -0.421 175.774 176.117 0.129 0.000 1.002 397 I CA -0.638 60.721 61.300 0.097 0.000 1.135 397 I CB 1.603 39.626 38.000 0.038 0.000 1.288 397 I HN 0.362 nan 8.210 nan 0.000 0.448 398 L N 5.968 127.301 121.223 0.184 0.000 2.439 398 L HA 0.584 4.923 4.340 -0.001 0.000 0.261 398 L C -0.555 176.375 176.870 0.101 0.000 1.153 398 L CA 0.616 55.560 54.840 0.173 0.000 0.808 398 L CB 0.933 43.160 42.059 0.279 0.000 1.126 398 L HN 0.582 nan 8.230 nan 0.000 0.460 399 D N 0.513 120.972 120.400 0.098 0.000 2.728 399 D HA 0.279 4.919 4.640 -0.001 0.000 0.249 399 D C -1.566 174.792 176.300 0.098 0.000 1.225 399 D CA -0.438 53.619 54.000 0.095 0.000 0.748 399 D CB 1.400 42.269 40.800 0.115 0.000 1.326 399 D HN 0.459 nan 8.370 nan 0.000 0.426 400 E N 1.131 121.389 120.200 0.097 0.000 2.191 400 E HA 0.598 4.948 4.350 -0.001 0.000 0.274 400 E C -1.036 175.652 176.600 0.147 0.000 0.948 400 E CA -0.647 55.817 56.400 0.106 0.000 0.802 400 E CB 2.013 31.762 29.700 0.080 0.000 1.137 400 E HN 0.318 nan 8.360 nan 0.000 0.397 401 K N 2.481 123.005 120.400 0.206 0.000 2.606 401 K HA 0.139 4.459 4.320 -0.001 0.000 0.259 401 K C -1.769 175.049 176.600 0.364 0.000 1.001 401 K CA -0.324 56.119 56.287 0.261 0.000 0.881 401 K CB 0.583 33.272 32.500 0.315 0.000 1.288 401 K HN 0.387 nan 8.250 nan 0.000 0.452 402 D N 3.492 124.039 120.400 0.244 0.000 2.705 402 D HA -0.149 4.490 4.640 -0.001 0.000 0.240 402 D C 0.384 176.873 176.300 0.315 0.000 1.137 402 D CA 1.778 55.922 54.000 0.240 0.000 0.677 402 D CB -1.582 39.324 40.800 0.176 0.000 1.049 402 D HN 1.172 nan 8.370 nan 0.000 0.427 403 G N -0.686 108.238 108.800 0.208 0.000 2.393 403 G HA2 0.235 4.194 3.960 -0.001 0.000 0.299 403 G HA3 0.235 4.194 3.960 -0.001 0.000 0.299 403 G C 0.563 175.565 174.900 0.169 0.000 0.990 403 G CA 0.716 45.913 45.100 0.161 0.000 1.118 403 G HN 1.381 nan 8.290 nan 0.000 0.513 404 G N -1.988 106.901 108.800 0.148 0.000 2.633 404 G HA2 0.638 4.597 3.960 -0.001 0.000 0.299 404 G HA3 0.638 4.597 3.960 -0.001 0.000 0.299 404 G C -0.545 174.322 174.900 -0.055 0.000 1.501 404 G CA 0.051 45.119 45.100 -0.054 0.000 0.887 404 G HN 1.301 nan 8.290 nan 0.000 0.561 405 V N 0.433 120.245 119.914 -0.169 0.000 2.686 405 V HA 0.617 4.737 4.120 -0.001 0.000 0.295 405 V C 0.196 176.266 176.094 -0.039 0.000 1.055 405 V CA -0.729 61.533 62.300 -0.063 0.000 1.050 405 V CB 1.344 33.128 31.823 -0.064 0.000 0.984 405 V HN 0.795 nan 8.190 nan 0.000 0.482 406 L N 6.235 127.514 121.223 0.093 0.000 2.353 406 L HA 0.605 4.944 4.340 -0.001 0.000 0.270 406 L C -0.496 176.439 176.870 0.109 0.000 1.003 406 L CA 0.054 54.996 54.840 0.170 0.000 0.862 406 L CB 0.644 42.888 42.059 0.307 0.000 1.221 406 L HN 0.577 nan 8.230 nan 0.000 0.430 407 I N 5.640 126.241 120.570 0.052 0.000 2.365 407 I HA 0.382 4.551 4.170 -0.001 0.000 0.291 407 I C -0.152 175.948 176.117 -0.028 0.000 1.004 407 I CA -0.190 61.123 61.300 0.023 0.000 1.311 407 I CB 0.951 38.946 38.000 -0.008 0.000 1.401 407 I HN 0.457 nan 8.210 nan 0.000 0.491 408 I N 6.113 126.654 120.570 -0.049 0.000 2.530 408 I HA 0.401 4.571 4.170 -0.001 0.000 0.297 408 I C -0.601 175.453 176.117 -0.105 0.000 1.011 408 I CA -0.982 60.202 61.300 -0.192 0.000 1.107 408 I CB 2.228 40.068 38.000 -0.267 0.000 1.285 408 I HN 0.168 nan 8.210 nan 0.000 0.436 409 V N 5.196 125.042 119.914 -0.114 0.000 2.266 409 V HA 0.232 4.352 4.120 -0.001 0.000 0.271 409 V C 0.039 176.142 176.094 0.016 0.000 1.032 409 V CA -0.441 61.850 62.300 -0.014 0.000 0.806 409 V CB 0.991 32.805 31.823 -0.015 0.000 1.052 409 V HN 0.699 nan 8.190 nan 0.000 0.449 410 E N 3.268 123.488 120.200 0.032 0.000 2.283 410 E HA 0.401 4.750 4.350 -0.001 0.000 0.278 410 E C -0.900 175.748 176.600 0.080 0.000 1.027 410 E CA -0.429 56.014 56.400 0.072 0.000 0.843 410 E CB 1.405 31.190 29.700 0.141 0.000 1.062 410 E HN 0.859 nan 8.360 nan 0.000 0.401 411 D N 1.275 121.666 120.400 -0.016 0.000 2.419 411 D HA 0.065 4.705 4.640 -0.001 0.000 0.234 411 D C 0.202 176.291 176.300 -0.351 0.000 1.014 411 D CA -0.761 53.111 54.000 -0.213 0.000 0.919 411 D CB 0.660 41.397 40.800 -0.107 0.000 1.366 411 D HN 0.366 nan 8.370 nan 0.000 0.490 412 N N 0.051 118.351 118.700 -0.667 0.000 2.270 412 N HA 0.117 4.857 4.740 -0.001 0.000 0.198 412 N C 0.822 176.213 175.510 -0.198 0.000 1.117 412 N CA -0.198 52.606 53.050 -0.410 0.000 0.845 412 N CB 0.107 38.289 38.487 -0.508 0.000 0.980 412 N HN 0.482 nan 8.380 nan 0.000 0.486 413 G N 1.115 109.816 108.800 -0.165 0.000 2.711 413 G HA2 0.173 4.132 3.960 -0.001 0.000 0.186 413 G HA3 0.173 4.132 3.960 -0.001 0.000 0.186 413 G C 0.958 175.845 174.900 -0.022 0.000 1.635 413 G CA -0.256 44.799 45.100 -0.076 0.000 1.065 413 G HN 0.178 nan 8.290 nan 0.000 0.545 414 I N 0.715 121.296 120.570 0.018 0.000 3.030 414 I HA 0.194 4.364 4.170 -0.001 0.000 0.270 414 I C 1.579 177.711 176.117 0.024 0.000 1.211 414 I CA 0.952 62.273 61.300 0.033 0.000 1.479 414 I CB -0.373 37.669 38.000 0.069 0.000 1.105 414 I HN 0.787 nan 8.210 nan 0.000 0.447 415 G N 1.908 110.716 108.800 0.015 0.000 2.855 415 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.352 415 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.352 415 G C -0.666 174.225 174.900 -0.015 0.000 1.415 415 G CA -0.536 44.564 45.100 0.001 0.000 0.871 415 G HN 0.237 nan 8.290 nan 0.000 0.543 416 I N 0.790 121.347 120.570 -0.022 0.000 2.582 416 I HA 0.486 4.656 4.170 -0.001 0.000 0.292 416 I C -2.080 174.025 176.117 -0.020 0.000 1.066 416 I CA -2.275 59.002 61.300 -0.037 0.000 1.053 416 I CB 2.621 40.578 38.000 -0.072 0.000 1.241 416 I HN 0.475 nan 8.210 nan 0.000 0.421 417 P HA 0.110 nan 4.420 nan 0.000 0.272 417 P C -0.372 176.911 177.300 -0.027 0.000 1.230 417 P CA -0.062 63.057 63.100 0.032 0.000 0.788 417 P CB 1.247 33.033 31.700 0.143 0.000 0.949 418 D N -0.131 120.298 120.400 0.048 0.000 2.117 418 D HA -0.167 4.473 4.640 -0.001 0.000 0.198 418 D C 1.837 178.137 176.300 -0.001 0.000 0.982 418 D CA 1.438 55.454 54.000 0.027 0.000 0.828 418 D CB -0.654 40.181 40.800 0.058 0.000 0.967 418 D HN 0.619 nan 8.370 nan 0.000 0.464 419 H N 0.267 119.349 119.070 0.020 0.000 2.457 419 H HA 0.057 4.612 4.556 -0.001 0.000 0.297 419 H C 1.532 176.862 175.328 0.003 0.000 1.092 419 H CA 1.527 57.585 56.048 0.016 0.000 1.309 419 H CB -0.175 29.604 29.762 0.029 0.000 1.382 419 H HN 0.074 nan 8.280 nan 0.000 0.535 420 A N 1.078 123.465 122.820 -0.721 0.000 2.044 420 A HA 0.023 4.342 4.320 -0.001 0.000 0.213 420 A C 2.382 179.821 177.584 -0.242 0.000 1.169 420 A CA 0.670 52.411 52.037 -0.494 0.000 0.724 420 A CB -0.186 18.541 19.000 -0.453 0.000 0.840 420 A HN 0.271 nan 8.150 nan 0.000 0.463 421 K N 0.700 121.005 120.400 -0.159 0.000 2.163 421 K HA -0.238 4.081 4.320 -0.001 0.000 0.210 421 K C 0.878 177.495 176.600 0.028 0.000 1.048 421 K CA 2.315 58.570 56.287 -0.054 0.000 0.928 421 K CB -0.332 32.158 32.500 -0.017 0.000 0.716 421 K HN 0.498 nan 8.250 nan 0.000 0.459 422 D N -1.497 118.905 120.400 0.003 0.000 2.301 422 D HA 0.052 4.692 4.640 -0.001 0.000 0.206 422 D C 0.997 177.322 176.300 0.043 0.000 0.979 422 D CA 0.552 54.595 54.000 0.071 0.000 0.874 422 D CB 0.291 41.104 40.800 0.022 0.000 0.968 422 D HN 0.125 nan 8.370 nan 0.000 0.510 423 R N 0.762 121.170 120.500 -0.153 0.000 2.334 423 R HA 0.206 4.545 4.340 -0.001 0.000 0.220 423 R C 1.671 177.719 176.300 -0.419 0.000 0.917 423 R CA 0.080 55.966 56.100 -0.357 0.000 1.073 423 R CB 0.039 29.933 30.300 -0.677 0.000 1.056 423 R HN 0.378 nan 8.270 nan 0.000 0.506 424 I N -3.185 117.271 120.570 -0.190 0.000 3.251 424 I HA 0.033 4.202 4.170 -0.001 0.000 0.277 424 I C 0.771 176.765 176.117 -0.206 0.000 1.268 424 I CA 1.022 62.232 61.300 -0.150 0.000 1.449 424 I CB -0.056 37.793 38.000 -0.251 0.000 1.083 424 I HN -0.117 nan 8.210 nan 0.000 0.464 425 F N 1.727 121.701 119.950 0.041 0.000 2.727 425 F HA 0.325 4.851 4.527 -0.001 0.000 0.302 425 F C 1.208 177.027 175.800 0.032 0.000 1.097 425 F CA -0.342 57.696 58.000 0.063 0.000 1.330 425 F CB 0.115 39.159 39.000 0.074 0.000 1.084 425 F HN 0.043 nan 8.300 nan 0.000 0.578 426 E N 0.907 121.194 120.200 0.145 0.000 2.371 426 E HA 0.074 4.423 4.350 -0.001 0.000 0.257 426 E C 0.043 176.644 176.600 0.002 0.000 1.134 426 E CA -0.599 55.841 56.400 0.067 0.000 0.919 426 E CB 0.357 30.079 29.700 0.037 0.000 1.025 426 E HN 0.108 nan 8.360 nan 0.000 0.438 427 Q N 1.332 121.045 119.800 -0.145 0.000 2.283 427 Q HA -0.101 4.238 4.340 -0.001 0.000 0.301 427 Q C -0.290 175.475 176.000 -0.391 0.000 1.063 427 Q CA 0.553 56.029 55.803 -0.544 0.000 0.952 427 Q CB 0.002 28.176 28.738 -0.941 0.000 1.166 427 Q HN 0.574 nan 8.270 nan 0.000 0.381 428 F N -1.533 118.367 119.950 -0.083 0.000 2.656 428 F HA -0.287 4.240 4.527 -0.001 0.000 0.381 428 F C 0.098 175.925 175.800 0.044 0.000 0.603 428 F CA 0.461 58.416 58.000 -0.075 0.000 1.335 428 F CB -2.491 36.414 39.000 -0.159 0.000 1.836 428 F HN 0.632 nan 8.300 nan 0.000 0.290 429 Y N 3.172 123.536 120.300 0.106 0.000 2.335 429 Y HA 0.570 5.119 4.550 -0.001 0.000 0.331 429 Y C 0.749 176.678 175.900 0.048 0.000 1.094 429 Y CA -0.322 57.823 58.100 0.074 0.000 1.253 429 Y CB 0.611 39.092 38.460 0.035 0.000 1.203 429 Y HN -0.020 nan 8.280 nan 0.000 0.508 430 R N 4.370 124.550 120.500 -0.532 0.000 2.538 430 R HA 0.350 4.690 4.340 -0.001 0.000 0.292 430 R C -1.600 174.450 176.300 -0.416 0.000 1.008 430 R CA -1.105 54.817 56.100 -0.297 0.000 0.896 430 R CB 1.919 32.133 30.300 -0.142 0.000 1.187 430 R HN 0.443 nan 8.270 nan 0.000 0.440 431 V N 3.721 123.537 119.914 -0.164 0.000 2.377 431 V HA -0.050 4.069 4.120 -0.001 0.000 0.254 431 V C 0.449 176.532 176.094 -0.019 0.000 1.060 431 V CA 0.462 62.727 62.300 -0.059 0.000 1.068 431 V CB 0.198 32.009 31.823 -0.020 0.000 1.113 431 V HN 0.600 nan 8.190 nan 0.000 0.484 432 D N 4.422 124.811 120.400 -0.019 0.000 2.317 432 D HA 0.333 4.972 4.640 -0.001 0.000 0.252 432 D C -0.098 176.258 176.300 0.092 0.000 1.174 432 D CA 0.181 54.213 54.000 0.053 0.000 0.866 432 D CB 1.330 42.162 40.800 0.053 0.000 1.127 432 D HN 0.637 nan 8.370 nan 0.000 0.467 433 S N 1.088 116.855 115.700 0.113 0.000 2.541 433 S HA 0.192 4.662 4.470 -0.001 0.000 0.271 433 S C 0.959 175.618 174.600 0.098 0.000 1.133 433 S CA -0.349 57.907 58.200 0.094 0.000 0.876 433 S CB 1.438 64.689 63.200 0.085 0.000 1.105 433 S HN 0.328 nan 8.310 nan 0.000 0.470 434 S N 1.563 117.293 115.700 0.050 0.000 2.440 434 S HA -0.159 4.311 4.470 -0.001 0.000 0.240 434 S C 1.646 176.278 174.600 0.055 0.000 1.014 434 S CA 1.211 59.424 58.200 0.022 0.000 0.980 434 S CB -0.779 62.412 63.200 -0.015 0.000 0.775 434 S HN 0.857 nan 8.310 nan 0.000 0.499 435 L N 2.830 124.093 121.223 0.066 0.000 2.056 435 L HA 0.079 4.418 4.340 -0.001 0.000 0.207 435 L C 1.315 178.241 176.870 0.093 0.000 1.078 435 L CA 2.100 56.982 54.840 0.070 0.000 0.749 435 L CB -0.821 41.278 42.059 0.067 0.000 0.901 435 L HN 0.631 nan 8.230 nan 0.000 0.433 436 T N -4.593 110.034 114.554 0.122 0.000 3.658 436 T HA 0.124 4.474 4.350 -0.001 0.000 0.245 436 T C 0.223 175.010 174.700 0.145 0.000 1.292 436 T CA -0.360 61.819 62.100 0.132 0.000 1.598 436 T CB -0.750 68.223 68.868 0.174 0.000 0.861 436 T HN 0.203 nan 8.240 nan 0.000 0.663 437 Y N 2.246 122.549 120.300 0.005 0.000 2.490 437 Y HA 0.152 4.701 4.550 -0.001 0.000 0.281 437 Y C 1.865 177.730 175.900 -0.059 0.000 1.174 437 Y CA 0.257 58.341 58.100 -0.027 0.000 1.295 437 Y CB 0.314 38.755 38.460 -0.032 0.000 1.062 437 Y HN 0.631 nan 8.280 nan 0.000 0.522 438 E N -1.611 118.592 120.200 0.004 0.000 2.276 438 E HA 0.083 4.432 4.350 -0.001 0.000 0.193 438 E C 0.306 176.862 176.600 -0.074 0.000 0.983 438 E CA 0.187 56.565 56.400 -0.037 0.000 0.861 438 E CB -0.245 29.474 29.700 0.031 0.000 0.817 438 E HN 0.056 nan 8.360 nan 0.000 0.485 439 V N 4.396 124.264 119.914 -0.077 0.000 2.529 439 V HA -0.038 4.081 4.120 -0.001 0.000 0.292 439 V C -0.981 175.069 176.094 -0.072 0.000 1.028 439 V CA -0.867 61.372 62.300 -0.102 0.000 1.074 439 V CB 1.034 32.740 31.823 -0.196 0.000 0.958 439 V HN 0.214 nan 8.190 nan 0.000 0.481 440 P HA -0.142 nan 4.420 nan 0.000 0.216 440 P C 0.884 178.191 177.300 0.013 0.000 1.157 440 P CA 1.291 64.428 63.100 0.062 0.000 0.880 440 P CB -0.221 31.478 31.700 -0.002 0.000 0.791 441 G N -0.268 108.518 108.800 -0.023 0.000 2.838 441 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.339 441 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.339 441 G C 0.862 175.778 174.900 0.026 0.000 0.122 441 G CA 0.645 45.752 45.100 0.013 0.000 1.244 441 G HN 0.302 nan 8.290 nan 0.000 0.533 442 T N 1.246 115.829 114.554 0.048 0.000 3.009 442 T HA 0.320 4.670 4.350 -0.001 0.000 0.258 442 T C 2.250 177.053 174.700 0.172 0.000 1.063 442 T CA 1.313 63.470 62.100 0.094 0.000 1.139 442 T CB -0.020 68.910 68.868 0.103 0.000 0.890 442 T HN 2.344 nan 8.240 nan 0.000 0.471 443 G N 0.735 109.613 108.800 0.131 0.000 2.136 443 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.242 443 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.242 443 G C 0.508 175.481 174.900 0.121 0.000 0.989 443 G CA 0.233 45.418 45.100 0.141 0.000 0.682 443 G HN 0.438 nan 8.290 nan 0.000 0.522 444 L N -0.144 121.135 121.223 0.093 0.000 2.685 444 L HA 0.409 4.748 4.340 -0.001 0.000 0.235 444 L C 2.805 179.712 176.870 0.061 0.000 1.070 444 L CA 1.733 56.598 54.840 0.043 0.000 0.888 444 L CB -0.688 41.388 42.059 0.029 0.000 1.203 444 L HN 0.238 nan 8.230 nan 0.000 0.499 445 G N 0.573 109.405 108.800 0.052 0.000 2.681 445 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.220 445 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.220 445 G C 1.558 176.482 174.900 0.040 0.000 1.210 445 G CA 1.600 46.720 45.100 0.033 0.000 0.783 445 G HN 0.306 nan 8.290 nan 0.000 0.609 446 L N 0.576 121.814 121.223 0.025 0.000 2.156 446 L HA 0.063 4.402 4.340 -0.001 0.000 0.208 446 L C 3.414 180.395 176.870 0.186 0.000 1.095 446 L CA 0.735 55.613 54.840 0.065 0.000 0.770 446 L CB -0.342 41.658 42.059 -0.099 0.000 0.914 446 L HN 0.349 nan 8.230 nan 0.000 0.439 447 A N 0.566 123.466 122.820 0.133 0.000 1.902 447 A HA -0.192 4.127 4.320 -0.001 0.000 0.217 447 A C 2.141 179.811 177.584 0.143 0.000 1.181 447 A CA 1.588 53.710 52.037 0.142 0.000 0.623 447 A CB -0.649 18.392 19.000 0.069 0.000 0.818 447 A HN 0.364 nan 8.150 nan 0.000 0.443 448 I N 0.041 120.691 120.570 0.134 0.000 2.493 448 I HA -0.184 3.985 4.170 -0.001 0.000 0.254 448 I C 2.292 178.471 176.117 0.103 0.000 1.160 448 I CA 1.582 62.953 61.300 0.118 0.000 1.445 448 I CB -0.284 37.783 38.000 0.112 0.000 1.086 448 I HN 0.313 nan 8.210 nan 0.000 0.433 449 T N -0.116 114.510 114.554 0.121 0.000 2.894 449 T HA -0.099 4.251 4.350 -0.001 0.000 0.258 449 T C 1.903 176.691 174.700 0.146 0.000 1.043 449 T CA 0.568 62.739 62.100 0.117 0.000 1.141 449 T CB -0.111 68.829 68.868 0.121 0.000 0.873 449 T HN 0.244 nan 8.240 nan 0.000 0.449 450 K N 1.335 121.859 120.400 0.207 0.000 1.991 450 K HA -0.240 4.079 4.320 -0.001 0.000 0.212 450 K C 2.337 178.998 176.600 0.103 0.000 1.049 450 K CA 1.986 58.366 56.287 0.154 0.000 0.932 450 K CB -0.270 32.333 32.500 0.171 0.000 0.717 450 K HN 0.150 nan 8.250 nan 0.000 0.441 451 E N 1.065 121.322 120.200 0.096 0.000 2.048 451 E HA -0.206 4.143 4.350 -0.001 0.000 0.202 451 E C 1.980 178.628 176.600 0.080 0.000 1.021 451 E CA 2.033 58.472 56.400 0.066 0.000 0.825 451 E CB -0.395 29.331 29.700 0.043 0.000 0.756 451 E HN 0.461 nan 8.360 nan 0.000 0.454 452 I N -0.493 120.134 120.570 0.096 0.000 2.248 452 I HA -0.287 3.882 4.170 -0.001 0.000 0.248 452 I C 2.187 178.443 176.117 0.232 0.000 1.107 452 I CA 0.890 62.273 61.300 0.139 0.000 1.373 452 I CB -0.180 37.889 38.000 0.115 0.000 1.055 452 I HN 0.071 nan 8.210 nan 0.000 0.418 453 V N 0.154 120.159 119.914 0.151 0.000 2.323 453 V HA -0.214 3.906 4.120 -0.001 0.000 0.244 453 V C 2.085 178.284 176.094 0.176 0.000 1.041 453 V CA 1.597 63.981 62.300 0.139 0.000 1.025 453 V CB -0.545 31.333 31.823 0.091 0.000 0.656 453 V HN 0.382 nan 8.190 nan 0.000 0.451 454 E N -0.179 120.099 120.200 0.130 0.000 2.515 454 E HA -0.054 4.296 4.350 -0.001 0.000 0.201 454 E C 1.864 178.516 176.600 0.086 0.000 1.071 454 E CA 0.465 56.930 56.400 0.107 0.000 0.880 454 E CB -0.009 29.733 29.700 0.069 0.000 0.828 454 E HN 0.555 nan 8.360 nan 0.000 0.540 455 L N -1.034 120.243 121.223 0.090 0.000 2.463 455 L HA 0.027 4.367 4.340 -0.001 0.000 0.219 455 L C 1.221 178.058 176.870 -0.055 0.000 1.088 455 L CA 0.372 55.215 54.840 0.005 0.000 0.849 455 L CB 0.001 42.035 42.059 -0.042 0.000 1.012 455 L HN 0.110 nan 8.230 nan 0.000 0.468 456 H N 0.521 119.594 119.070 0.005 0.000 2.553 456 H HA 0.163 4.718 4.556 -0.001 0.000 0.269 456 H C 1.289 176.620 175.328 0.006 0.000 1.011 456 H CA 0.398 56.440 56.048 -0.010 0.000 1.150 456 H CB -0.248 29.494 29.762 -0.034 0.000 1.339 456 H HN 0.319 nan 8.280 nan 0.000 0.604 457 G N 0.378 109.255 108.800 0.127 0.000 2.338 457 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.296 457 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.296 457 G C 0.493 175.519 174.900 0.209 0.000 1.040 457 G CA 0.297 45.481 45.100 0.142 0.000 1.004 457 G HN 0.769 nan 8.290 nan 0.000 0.509 458 G N -1.257 107.672 108.800 0.216 0.000 3.140 458 G HA2 0.847 4.806 3.960 -0.001 0.000 0.271 458 G HA3 0.847 4.806 3.960 -0.001 0.000 0.271 458 G C -0.599 174.506 174.900 0.342 0.000 1.370 458 G CA -0.986 44.302 45.100 0.314 0.000 1.014 458 G HN 0.388 nan 8.290 nan 0.000 0.541 459 R N -1.142 119.625 120.500 0.444 0.000 2.808 459 R HA 0.577 4.916 4.340 -0.001 0.000 0.272 459 R C -1.511 175.003 176.300 0.358 0.000 0.995 459 R CA -0.750 55.566 56.100 0.360 0.000 0.917 459 R CB 2.198 32.725 30.300 0.379 0.000 1.217 459 R HN 0.546 nan 8.270 nan 0.000 0.471 460 I N 1.241 121.935 120.570 0.207 0.000 2.569 460 I HA 0.652 4.821 4.170 -0.001 0.000 0.296 460 I C -1.479 174.715 176.117 0.128 0.000 1.028 460 I CA -0.480 60.904 61.300 0.141 0.000 1.082 460 I CB 1.459 39.538 38.000 0.131 0.000 1.264 460 I HN 0.731 nan 8.210 nan 0.000 0.429 461 W N 6.276 127.642 121.300 0.111 0.000 2.961 461 W HA 0.774 5.434 4.660 -0.001 0.000 0.368 461 W C -2.441 174.243 176.519 0.275 0.000 1.213 461 W CA -1.115 56.284 57.345 0.089 0.000 1.173 461 W CB 0.674 30.123 29.460 -0.019 0.000 1.487 461 W HN 0.354 nan 8.180 nan 0.000 0.585 462 V N 1.055 121.211 119.914 0.403 0.000 2.888 462 V HA 0.611 4.730 4.120 -0.001 0.000 0.309 462 V C -1.513 174.685 176.094 0.174 0.000 1.114 462 V CA -0.542 61.786 62.300 0.046 0.000 0.940 462 V CB 2.055 33.706 31.823 -0.286 0.000 1.021 462 V HN 0.697 nan 8.190 nan 0.000 0.426 463 E N 2.791 123.085 120.200 0.156 0.000 2.248 463 E HA 0.849 5.198 4.350 -0.001 0.000 0.267 463 E C -1.240 175.373 176.600 0.022 0.000 0.877 463 E CA -0.203 56.280 56.400 0.138 0.000 0.759 463 E CB 2.184 32.040 29.700 0.260 0.000 1.182 463 E HN 1.012 nan 8.360 nan 0.000 0.418 464 S N 1.875 117.586 115.700 0.018 0.000 2.608 464 S HA 0.515 4.984 4.470 -0.001 0.000 0.285 464 S C -1.372 173.237 174.600 0.014 0.000 1.108 464 S CA -1.057 57.145 58.200 0.003 0.000 0.858 464 S CB 1.555 64.735 63.200 -0.033 0.000 1.077 464 S HN 0.361 nan 8.310 nan 0.000 0.450 465 E N 0.475 120.687 120.200 0.020 0.000 2.320 465 E HA 0.587 4.936 4.350 -0.001 0.000 0.264 465 E C 0.864 177.476 176.600 0.021 0.000 0.923 465 E CA -0.561 55.852 56.400 0.023 0.000 0.796 465 E CB 1.926 31.643 29.700 0.028 0.000 1.262 465 E HN 1.192 nan 8.360 nan 0.000 0.428 466 V N 0.800 120.729 119.914 0.025 0.000 3.440 466 V HA 0.181 4.301 4.120 -0.001 0.000 0.274 466 V C 0.801 176.909 176.094 0.024 0.000 1.207 466 V CA 1.866 64.182 62.300 0.026 0.000 1.183 466 V CB -0.940 30.904 31.823 0.035 0.000 0.837 466 V HN 0.604 nan 8.190 nan 0.000 0.532 467 G N -0.413 108.400 108.800 0.022 0.000 2.633 467 G HA2 0.149 4.108 3.960 -0.001 0.000 0.198 467 G HA3 0.149 4.108 3.960 -0.001 0.000 0.198 467 G C 1.360 176.270 174.900 0.016 0.000 1.198 467 G CA 0.121 45.233 45.100 0.020 0.000 0.685 467 G HN 0.401 nan 8.290 nan 0.000 0.868 468 K N 0.072 120.483 120.400 0.018 0.000 2.166 468 K HA 0.392 4.712 4.320 -0.001 0.000 0.201 468 K C 1.302 177.903 176.600 0.002 0.000 1.052 468 K CA 0.834 57.133 56.287 0.019 0.000 0.969 468 K CB 0.543 33.062 32.500 0.032 0.000 0.761 468 K HN 0.428 nan 8.250 nan 0.000 0.459 469 G N 0.172 108.973 108.800 0.002 0.000 2.236 469 G HA2 -0.078 3.882 3.960 -0.001 0.000 0.231 469 G HA3 -0.078 3.882 3.960 -0.001 0.000 0.231 469 G C -1.295 173.608 174.900 0.004 0.000 1.334 469 G CA -0.648 44.446 45.100 -0.010 0.000 1.137 469 G HN 0.080 nan 8.290 nan 0.000 0.482 470 S N -0.466 115.240 115.700 0.010 0.000 2.537 470 S HA 0.749 5.218 4.470 -0.001 0.000 0.270 470 S C -0.757 173.839 174.600 -0.007 0.000 1.142 470 S CA -0.820 57.383 58.200 0.006 0.000 0.870 470 S CB 2.056 65.302 63.200 0.076 0.000 1.112 470 S HN 0.752 nan 8.310 nan 0.000 0.466 471 R N 0.974 121.397 120.500 -0.129 0.000 2.494 471 R HA 0.586 4.925 4.340 -0.001 0.000 0.305 471 R C -1.641 174.310 176.300 -0.581 0.000 0.959 471 R CA -0.464 55.459 56.100 -0.296 0.000 0.864 471 R CB 1.244 31.363 30.300 -0.303 0.000 1.159 471 R HN 0.458 nan 8.270 nan 0.000 0.446 472 F N 2.823 122.459 119.950 -0.524 0.000 2.449 472 F HA 0.435 4.962 4.527 -0.001 0.000 0.342 472 F C -0.563 174.825 175.800 -0.686 0.000 1.127 472 F CA -0.702 57.055 58.000 -0.404 0.000 0.975 472 F CB 1.136 40.037 39.000 -0.164 0.000 1.146 472 F HN 0.327 nan 8.300 nan 0.000 0.444 473 F N 3.044 122.710 119.950 -0.472 0.000 2.444 473 F HA 0.605 5.131 4.527 -0.001 0.000 0.342 473 F C -0.365 175.050 175.800 -0.642 0.000 1.121 473 F CA -1.240 56.287 58.000 -0.789 0.000 0.997 473 F CB 1.464 39.364 39.000 -1.833 0.000 1.130 473 F HN -0.024 nan 8.300 nan 0.000 0.454 474 V N 3.242 123.069 119.914 -0.145 0.000 2.304 474 V HA 0.124 4.244 4.120 -0.001 0.000 0.278 474 V C -0.942 175.215 176.094 0.105 0.000 1.018 474 V CA -0.894 61.403 62.300 -0.005 0.000 0.814 474 V CB 0.679 32.500 31.823 -0.003 0.000 1.021 474 V HN 0.791 nan 8.190 nan 0.000 0.440 475 W N 7.295 128.666 121.300 0.119 0.000 2.322 475 W HA 0.677 5.337 4.660 -0.001 0.000 0.307 475 W C -0.866 175.743 176.519 0.150 0.000 1.220 475 W CA -0.494 56.982 57.345 0.217 0.000 1.210 475 W CB 0.732 30.446 29.460 0.423 0.000 1.223 475 W HN 0.291 nan 8.180 nan 0.000 0.511 476 I N 9.752 129.820 120.570 -0.837 0.000 2.534 476 I HA 0.188 4.357 4.170 -0.001 0.000 0.286 476 I C -2.107 173.419 176.117 -0.985 0.000 1.094 476 I CA -2.787 58.056 61.300 -0.762 0.000 1.055 476 I CB 2.071 39.867 38.000 -0.340 0.000 1.225 476 I HN 0.303 nan 8.210 nan 0.000 0.435 477 P HA 0.130 nan 4.420 nan 0.000 0.271 477 P C 0.705 177.867 177.300 -0.230 0.000 1.216 477 P CA -0.196 62.557 63.100 -0.579 0.000 0.771 477 P CB 1.374 32.904 31.700 -0.284 0.000 0.864 478 K N 2.145 122.474 120.400 -0.119 0.000 2.044 478 K HA -0.219 4.100 4.320 -0.001 0.000 0.224 478 K C -0.226 176.386 176.600 0.019 0.000 1.056 478 K CA 1.975 58.242 56.287 -0.033 0.000 0.962 478 K CB -0.169 32.332 32.500 0.002 0.000 0.730 478 K HN 0.542 nan 8.250 nan 0.000 0.453 479 D N -2.331 118.085 120.400 0.026 0.000 2.757 479 D HA 0.253 4.892 4.640 -0.001 0.000 0.249 479 D C 0.494 176.828 176.300 0.057 0.000 1.168 479 D CA 0.021 54.062 54.000 0.068 0.000 0.870 479 D CB 1.984 42.785 40.800 0.002 0.000 1.411 479 D HN 0.228 nan 8.370 nan 0.000 0.525 480 R N 2.359 122.908 120.500 0.082 0.000 2.089 480 R HA 0.589 4.929 4.340 -0.001 0.000 0.222 480 R C 1.089 177.430 176.300 0.068 0.000 1.151 480 R CA 1.720 57.860 56.100 0.066 0.000 0.908 480 R CB -1.295 29.045 30.300 0.066 0.000 0.813 480 R HN 1.305 nan 8.270 nan 0.000 0.440 481 A N 0.000 122.857 122.820 0.062 0.000 2.254 481 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 481 A CA 0.000 52.066 52.037 0.049 0.000 0.836 481 A CB 0.000 19.029 19.000 0.049 0.000 0.831 481 A HN 0.000 nan 8.150 nan 0.000 0.486