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 2ewp_1_D DATA FIRST_RESID 235 DATA SEQUENCE NKIVSHLLVA EPEKIYAMPD PTVPDSDIKA LTTLCDLADR ELVVIIGWAK DATA SEQUENCE HIPGFSTLSL ADQMSLLQSA WMEILILGVV YRSLSFEDEL VYADDYIMDE DATA SEQUENCE DQSKLAGLLD LNNAILQLVK KYKSMKLEKE EFVTLKAIAL ANSDSMHIED DATA SEQUENCE VEAVQKLQDV LHEALQDYEA GQHMEDPRRA GKMLMTLPLL RQTSTKAVQH DATA SEQUENCE FYNIKLEGKV PMHKLFLEML E 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 235 N HA 0.000 nan 4.740 nan 0.000 0.220 235 N C 0.000 175.550 175.510 0.067 0.000 1.280 235 N CA 0.000 53.100 53.050 0.083 0.000 0.885 235 N CB 0.000 38.564 38.487 0.128 0.000 1.341 236 K N 2.144 122.576 120.400 0.053 0.000 2.057 236 K HA 0.035 4.355 4.320 0.000 0.000 0.207 236 K C 1.675 178.320 176.600 0.076 0.000 1.049 236 K CA 1.142 57.464 56.287 0.059 0.000 0.931 236 K CB 0.243 32.768 32.500 0.042 0.000 0.714 236 K HN 0.548 nan 8.250 nan 0.000 0.440 237 I N 0.135 120.733 120.570 0.047 0.000 2.233 237 I HA -0.240 3.930 4.170 0.000 0.000 0.243 237 I C 2.184 178.332 176.117 0.051 0.000 1.093 237 I CA 0.722 62.042 61.300 0.034 0.000 1.380 237 I CB -0.130 37.867 38.000 -0.005 0.000 1.067 237 I HN -0.072 nan 8.210 nan 0.000 0.413 238 V N 0.345 120.276 119.914 0.029 0.000 2.287 238 V HA -0.304 3.816 4.120 0.000 0.000 0.248 238 V C 2.567 178.669 176.094 0.014 0.000 1.053 238 V CA 2.225 64.519 62.300 -0.011 0.000 1.027 238 V CB -0.594 31.203 31.823 -0.043 0.000 0.646 238 V HN 0.379 nan 8.190 nan 0.000 0.447 239 S N -1.296 114.431 115.700 0.046 0.000 2.353 239 S HA -0.307 4.163 4.470 0.000 0.000 0.222 239 S C 1.895 176.516 174.600 0.034 0.000 1.035 239 S CA 2.126 60.349 58.200 0.038 0.000 1.025 239 S CB -0.498 62.728 63.200 0.044 0.000 0.902 239 S HN 0.801 nan 8.310 nan 0.000 0.440 240 H N 1.162 120.222 119.070 -0.017 0.000 2.289 240 H HA -0.028 4.528 4.556 -0.000 0.000 0.296 240 H C 1.978 177.290 175.328 -0.026 0.000 1.091 240 H CA 1.854 57.887 56.048 -0.026 0.000 1.274 240 H CB -0.297 29.450 29.762 -0.025 0.000 1.364 240 H HN 0.228 nan 8.280 nan 0.000 0.490 241 L N -0.196 121.118 121.223 0.152 0.000 2.042 241 L HA -0.215 4.125 4.340 0.000 0.000 0.210 241 L C 2.546 179.449 176.870 0.054 0.000 1.076 241 L CA 1.002 55.907 54.840 0.108 0.000 0.749 241 L CB -0.461 41.627 42.059 0.049 0.000 0.893 241 L HN 0.357 nan 8.230 nan 0.000 0.432 242 L N -0.305 120.921 121.223 0.004 0.000 2.012 242 L HA -0.207 4.133 4.340 0.000 0.000 0.210 242 L C 2.617 179.477 176.870 -0.017 0.000 1.073 242 L CA 1.563 56.396 54.840 -0.012 0.000 0.748 242 L CB -0.631 41.420 42.059 -0.013 0.000 0.891 242 L HN 0.283 nan 8.230 nan 0.000 0.431 243 V N -3.311 116.567 119.914 -0.059 0.000 2.667 243 V HA -0.028 4.092 4.120 0.000 0.000 0.252 243 V C 2.339 178.363 176.094 -0.117 0.000 1.065 243 V CA 1.332 63.572 62.300 -0.099 0.000 1.083 243 V CB -0.915 30.812 31.823 -0.160 0.000 0.692 243 V HN 0.305 nan 8.190 nan 0.000 0.468 244 A N -0.503 122.263 122.820 -0.089 0.000 2.167 244 A HA 0.057 4.377 4.320 0.000 0.000 0.214 244 A C 1.190 178.903 177.584 0.215 0.000 1.151 244 A CA 0.220 52.244 52.037 -0.022 0.000 0.735 244 A CB -0.529 18.533 19.000 0.103 0.000 0.802 244 A HN 0.568 nan 8.150 nan 0.000 0.467 245 E N 1.282 121.567 120.200 0.141 0.000 2.608 245 E HA 0.071 4.421 4.350 0.000 0.000 0.259 245 E C -2.146 174.502 176.600 0.080 0.000 0.951 245 E CA -0.886 55.568 56.400 0.090 0.000 0.945 245 E CB 0.011 29.727 29.700 0.026 0.000 0.916 245 E HN 0.281 nan 8.360 nan 0.000 0.477 246 P HA 0.020 nan 4.420 nan 0.000 0.271 246 P C -0.085 177.227 177.300 0.019 0.000 1.233 246 P CA -0.077 63.049 63.100 0.044 0.000 0.789 246 P CB 0.567 32.259 31.700 -0.013 0.000 0.951 247 E N 0.789 121.006 120.200 0.027 0.000 2.373 247 E HA 0.099 4.449 4.350 0.000 0.000 0.263 247 E C 0.079 176.666 176.600 -0.023 0.000 1.073 247 E CA -0.308 56.101 56.400 0.016 0.000 0.894 247 E CB 0.399 30.120 29.700 0.036 0.000 1.008 247 E HN 0.299 nan 8.360 nan 0.000 0.420 248 K N 1.493 121.863 120.400 -0.052 0.000 2.530 248 K HA 0.012 4.332 4.320 0.000 0.000 0.280 248 K C 0.096 176.564 176.600 -0.220 0.000 1.004 248 K CA 0.600 56.780 56.287 -0.179 0.000 1.071 248 K CB 0.209 32.562 32.500 -0.245 0.000 0.876 248 K HN 0.346 nan 8.250 nan 0.000 0.487 249 I N 3.290 123.692 120.570 -0.280 0.000 2.603 249 I HA 0.263 4.433 4.170 0.000 0.000 0.300 249 I C -0.756 175.151 176.117 -0.349 0.000 1.017 249 I CA -1.028 60.163 61.300 -0.181 0.000 1.098 249 I CB 1.227 39.190 38.000 -0.062 0.000 1.279 249 I HN 0.429 nan 8.210 nan 0.000 0.437 250 Y N 2.473 122.784 120.300 0.019 0.000 2.409 250 Y HA 0.446 4.996 4.550 -0.000 0.000 0.339 250 Y C 0.926 176.825 175.900 -0.001 0.000 1.033 250 Y CA -0.605 57.508 58.100 0.021 0.000 1.094 250 Y CB 1.929 40.400 38.460 0.019 0.000 1.210 250 Y HN 0.621 nan 8.280 nan 0.000 0.456 251 A N 2.166 125.067 122.820 0.135 0.000 1.968 251 A HA -0.044 4.276 4.320 0.000 0.000 0.217 251 A C 1.016 178.577 177.584 -0.039 0.000 1.169 251 A CA 0.512 52.543 52.037 -0.011 0.000 0.638 251 A CB -0.727 18.204 19.000 -0.115 0.000 0.812 251 A HN 0.963 nan 8.150 nan 0.000 0.446 252 M N -0.681 118.939 119.600 0.034 0.000 2.787 252 M HA -0.125 4.355 4.480 0.000 0.000 0.176 252 M C -2.431 173.838 176.300 -0.052 0.000 1.139 252 M CA -0.054 55.248 55.300 0.004 0.000 0.681 252 M CB -1.400 31.205 32.600 0.009 0.000 1.180 252 M HN 0.153 nan 8.290 nan 0.000 0.788 253 P HA 0.059 nan 4.420 nan 0.000 0.268 253 P C -0.209 177.059 177.300 -0.053 0.000 1.204 253 P CA -0.135 62.898 63.100 -0.112 0.000 0.768 253 P CB 0.488 32.136 31.700 -0.088 0.000 0.842 254 D N 4.597 124.963 120.400 -0.058 0.000 2.402 254 D HA -0.027 4.614 4.640 0.000 0.000 0.268 254 D C -1.188 175.101 176.300 -0.018 0.000 1.294 254 D CA -1.509 52.470 54.000 -0.035 0.000 0.945 254 D CB 0.401 41.179 40.800 -0.037 0.000 1.112 254 D HN 0.228 nan 8.370 nan 0.000 0.517 255 P HA -0.064 nan 4.420 nan 0.000 0.242 255 P C 0.716 178.016 177.300 -0.000 0.000 1.197 255 P CA 0.635 63.735 63.100 0.001 0.000 0.765 255 P CB -0.102 31.599 31.700 0.001 0.000 0.936 256 T N -2.890 111.661 114.554 -0.006 0.000 3.244 256 T HA 0.305 4.655 4.350 0.000 0.000 0.254 256 T C 0.181 174.878 174.700 -0.005 0.000 1.024 256 T CA -0.369 61.728 62.100 -0.005 0.000 0.920 256 T CB -0.732 68.131 68.868 -0.008 0.000 1.042 256 T HN -0.201 nan 8.240 nan 0.000 0.572 257 V N 2.311 122.223 119.914 -0.003 0.000 2.668 257 V HA 0.495 4.615 4.120 0.000 0.000 0.304 257 V C -2.650 173.448 176.094 0.006 0.000 1.071 257 V CA -2.124 60.175 62.300 -0.002 0.000 0.894 257 V CB 2.291 34.109 31.823 -0.008 0.000 1.008 257 V HN 0.188 nan 8.190 nan 0.000 0.425 258 P HA 0.328 nan 4.420 nan 0.000 0.278 258 P C -0.677 176.635 177.300 0.018 0.000 1.238 258 P CA -0.419 62.689 63.100 0.014 0.000 0.794 258 P CB 0.523 32.229 31.700 0.010 0.000 0.955 259 D N 0.512 120.928 120.400 0.027 0.000 2.571 259 D HA 0.271 4.911 4.640 0.000 0.000 0.231 259 D C 0.412 176.728 176.300 0.027 0.000 1.133 259 D CA 1.373 55.394 54.000 0.035 0.000 0.862 259 D CB 0.117 40.941 40.800 0.039 0.000 1.179 259 D HN 0.437 nan 8.370 nan 0.000 0.474 260 S N 0.470 116.188 115.700 0.031 0.000 2.655 260 S HA 0.212 4.682 4.470 0.000 0.000 0.266 260 S C 0.223 174.840 174.600 0.029 0.000 1.149 260 S CA -0.854 57.361 58.200 0.024 0.000 0.818 260 S CB 0.956 64.166 63.200 0.016 0.000 1.130 260 S HN 0.314 nan 8.310 nan 0.000 0.476 261 D N 1.260 121.676 120.400 0.026 0.000 2.133 261 D HA -0.159 4.481 4.640 0.000 0.000 0.195 261 D C 1.594 177.908 176.300 0.025 0.000 0.997 261 D CA 1.760 55.778 54.000 0.030 0.000 0.840 261 D CB -0.696 40.121 40.800 0.028 0.000 0.947 261 D HN 0.589 nan 8.370 nan 0.000 0.452 262 I N -0.109 120.469 120.570 0.013 0.000 2.584 262 I HA -0.063 4.107 4.170 0.000 0.000 0.255 262 I C 2.545 178.658 176.117 -0.005 0.000 1.145 262 I CA 0.407 61.708 61.300 0.001 0.000 1.462 262 I CB -0.183 37.813 38.000 -0.006 0.000 1.102 262 I HN -0.091 nan 8.210 nan 0.000 0.433 263 K N 1.909 122.311 120.400 0.003 0.000 2.057 263 K HA -0.152 4.168 4.320 0.000 0.000 0.207 263 K C 2.229 178.822 176.600 -0.011 0.000 1.049 263 K CA 1.492 57.776 56.287 -0.005 0.000 0.931 263 K CB -0.115 32.392 32.500 0.013 0.000 0.714 263 K HN 0.270 nan 8.250 nan 0.000 0.440 264 A N 1.099 123.939 122.820 0.032 0.000 1.933 264 A HA -0.110 4.210 4.320 0.000 0.000 0.218 264 A C 2.075 179.647 177.584 -0.020 0.000 1.175 264 A CA 1.334 53.407 52.037 0.062 0.000 0.628 264 A CB -0.554 18.507 19.000 0.102 0.000 0.814 264 A HN 0.331 nan 8.150 nan 0.000 0.444 265 L N -0.966 120.248 121.223 -0.015 0.000 2.109 265 L HA -0.118 4.222 4.340 0.000 0.000 0.207 265 L C 2.764 179.599 176.870 -0.057 0.000 1.086 265 L CA 1.591 56.416 54.840 -0.026 0.000 0.760 265 L CB -0.963 41.088 42.059 -0.013 0.000 0.910 265 L HN 0.328 nan 8.230 nan 0.000 0.437 266 T N -0.933 113.582 114.554 -0.065 0.000 2.674 266 T HA -0.182 4.168 4.350 0.000 0.000 0.265 266 T C 1.913 176.539 174.700 -0.123 0.000 1.039 266 T CA 1.993 64.046 62.100 -0.079 0.000 1.150 266 T CB -0.425 68.402 68.868 -0.068 0.000 0.864 266 T HN 0.341 nan 8.240 nan 0.000 0.427 267 T N 2.805 117.248 114.554 -0.186 0.000 2.665 267 T HA -0.067 4.283 4.350 0.000 0.000 0.268 267 T C 2.007 176.524 174.700 -0.305 0.000 1.035 267 T CA 1.157 63.059 62.100 -0.329 0.000 1.151 267 T CB -0.625 67.862 68.868 -0.635 0.000 0.862 267 T HN 0.250 nan 8.240 nan 0.000 0.438 268 L N 0.237 121.309 121.223 -0.251 0.000 2.056 268 L HA -0.092 4.248 4.340 0.000 0.000 0.207 268 L C 2.977 179.805 176.870 -0.070 0.000 1.078 268 L CA 0.876 55.609 54.840 -0.178 0.000 0.749 268 L CB -0.744 41.227 42.059 -0.147 0.000 0.901 268 L HN 0.387 nan 8.230 nan 0.000 0.433 269 C N -0.448 118.821 119.300 -0.051 0.000 2.429 269 C HA -0.175 4.285 4.460 0.000 0.000 0.277 269 C C 2.528 177.492 174.990 -0.043 0.000 1.262 269 C CA 0.571 59.579 59.018 -0.017 0.000 1.733 269 C CB -0.705 27.020 27.740 -0.025 0.000 2.010 269 C HN 0.541 nan 8.230 nan 0.000 0.483 270 D N 0.348 120.705 120.400 -0.072 0.000 2.097 270 D HA -0.115 4.525 4.640 0.000 0.000 0.197 270 D C 2.003 178.264 176.300 -0.066 0.000 0.984 270 D CA 1.123 55.080 54.000 -0.072 0.000 0.826 270 D CB -0.376 40.374 40.800 -0.084 0.000 0.973 270 D HN 0.344 nan 8.370 nan 0.000 0.460 271 L N 1.275 122.450 121.223 -0.080 0.000 2.042 271 L HA -0.152 4.188 4.340 0.000 0.000 0.210 271 L C 2.224 179.081 176.870 -0.022 0.000 1.076 271 L CA 2.082 56.891 54.840 -0.052 0.000 0.749 271 L CB -0.699 41.320 42.059 -0.066 0.000 0.893 271 L HN -0.059 nan 8.230 nan 0.000 0.432 272 A N -0.746 122.066 122.820 -0.012 0.000 1.908 272 A HA -0.233 4.087 4.320 0.000 0.000 0.218 272 A C 2.003 179.551 177.584 -0.060 0.000 1.181 272 A CA 1.942 53.981 52.037 0.004 0.000 0.627 272 A CB -0.905 18.120 19.000 0.043 0.000 0.818 272 A HN 0.561 nan 8.150 nan 0.000 0.445 273 D N -0.547 119.804 120.400 -0.080 0.000 2.144 273 D HA -0.115 4.525 4.640 0.000 0.000 0.199 273 D C 2.194 178.434 176.300 -0.101 0.000 0.984 273 D CA 1.144 55.072 54.000 -0.121 0.000 0.834 273 D CB -0.313 40.424 40.800 -0.104 0.000 0.955 273 D HN 0.483 nan 8.370 nan 0.000 0.465 274 R N 0.527 120.990 120.500 -0.062 0.000 2.090 274 R HA 0.009 4.349 4.340 0.000 0.000 0.228 274 R C 2.157 178.439 176.300 -0.031 0.000 1.110 274 R CA 0.616 56.691 56.100 -0.041 0.000 0.973 274 R CB -0.034 30.253 30.300 -0.021 0.000 0.869 274 R HN 0.294 nan 8.270 nan 0.000 0.440 275 E N 0.870 121.055 120.200 -0.027 0.000 2.110 275 E HA -0.166 4.184 4.350 0.000 0.000 0.193 275 E C 2.001 178.592 176.600 -0.014 0.000 0.988 275 E CA 0.938 57.330 56.400 -0.013 0.000 0.804 275 E CB -0.052 29.653 29.700 0.008 0.000 0.745 275 E HN 0.275 nan 8.360 nan 0.000 0.458 276 L N 0.436 121.626 121.223 -0.054 0.000 2.083 276 L HA -0.180 4.160 4.340 0.000 0.000 0.209 276 L C 2.439 179.274 176.870 -0.058 0.000 1.083 276 L CA 0.589 55.378 54.840 -0.084 0.000 0.752 276 L CB -0.333 41.565 42.059 -0.269 0.000 0.899 276 L HN 0.040 nan 8.230 nan 0.000 0.433 277 V N -0.045 119.829 119.914 -0.068 0.000 2.255 277 V HA -0.274 3.846 4.120 0.000 0.000 0.247 277 V C 2.467 178.572 176.094 0.018 0.000 1.051 277 V CA 2.078 64.356 62.300 -0.037 0.000 1.018 277 V CB -0.527 31.274 31.823 -0.038 0.000 0.641 277 V HN 0.469 nan 8.190 nan 0.000 0.445 278 V N -1.891 118.041 119.914 0.030 0.000 2.809 278 V HA -0.111 4.009 4.120 0.000 0.000 0.256 278 V C 2.107 178.276 176.094 0.125 0.000 1.080 278 V CA 1.560 63.901 62.300 0.069 0.000 1.102 278 V CB -0.852 31.003 31.823 0.054 0.000 0.705 278 V HN 0.460 nan 8.190 nan 0.000 0.475 279 I N 0.154 120.793 120.570 0.116 0.000 2.286 279 I HA -0.185 3.985 4.170 0.000 0.000 0.248 279 I C 2.476 178.775 176.117 0.304 0.000 1.115 279 I CA 1.954 63.386 61.300 0.219 0.000 1.392 279 I CB -0.239 37.862 38.000 0.168 0.000 1.065 279 I HN 0.269 nan 8.210 nan 0.000 0.418 280 I N 0.465 121.147 120.570 0.186 0.000 2.252 280 I HA -0.179 3.991 4.170 0.000 0.000 0.245 280 I C 2.662 178.800 176.117 0.035 0.000 1.102 280 I CA 1.545 62.927 61.300 0.137 0.000 1.385 280 I CB -0.799 37.294 38.000 0.154 0.000 1.064 280 I HN 0.222 nan 8.210 nan 0.000 0.414 281 G N 0.085 108.903 108.800 0.030 0.000 2.422 281 G HA2 -0.305 3.655 3.960 0.000 0.000 0.218 281 G HA3 -0.305 3.655 3.960 0.000 0.000 0.218 281 G C 1.410 176.171 174.900 -0.231 0.000 1.146 281 G CA 0.523 45.571 45.100 -0.087 0.000 0.769 281 G HN 0.549 nan 8.290 nan 0.000 0.547 282 W N 1.886 123.093 121.300 -0.156 0.000 2.355 282 W HA 0.062 4.722 4.660 -0.000 0.000 0.309 282 W C 2.593 178.995 176.519 -0.195 0.000 1.206 282 W CA 2.144 59.446 57.345 -0.073 0.000 1.284 282 W CB -0.356 29.090 29.460 -0.023 0.000 1.145 282 W HN 0.227 nan 8.180 nan 0.000 0.502 283 A N 1.005 123.460 122.820 -0.609 0.000 1.908 283 A HA -0.248 4.072 4.320 0.000 0.000 0.218 283 A C 1.961 178.978 177.584 -0.945 0.000 1.181 283 A CA 2.141 53.438 52.037 -1.234 0.000 0.627 283 A CB -0.829 17.404 19.000 -1.280 0.000 0.818 283 A HN 0.438 nan 8.150 nan 0.000 0.445 284 K N -0.950 119.169 120.400 -0.468 0.000 2.281 284 K HA -0.156 4.164 4.320 0.000 0.000 0.203 284 K C 1.516 178.006 176.600 -0.184 0.000 1.046 284 K CA 1.293 57.480 56.287 -0.166 0.000 0.938 284 K CB -0.285 32.111 32.500 -0.174 0.000 0.737 284 K HN 0.616 nan 8.250 nan 0.000 0.458 285 H N 0.249 119.219 119.070 -0.168 0.000 2.535 285 H HA 0.127 4.683 4.556 0.000 0.000 0.273 285 H C 0.672 175.925 175.328 -0.126 0.000 0.983 285 H CA 0.257 56.274 56.048 -0.053 0.000 1.238 285 H CB -0.111 29.641 29.762 -0.016 0.000 1.412 285 H HN 0.083 nan 8.280 nan 0.000 0.562 286 I N 3.633 124.045 120.570 -0.263 0.000 2.533 286 I HA 0.050 4.220 4.170 0.000 0.000 0.284 286 I C -1.976 174.037 176.117 -0.173 0.000 1.109 286 I CA -1.746 59.380 61.300 -0.289 0.000 1.412 286 I CB 0.624 38.340 38.000 -0.473 0.000 1.396 286 I HN -0.205 nan 8.210 nan 0.000 0.543 287 P HA 0.023 nan 4.420 nan 0.000 0.261 287 P C 0.845 178.096 177.300 -0.082 0.000 1.183 287 P CA 0.728 63.711 63.100 -0.194 0.000 0.761 287 P CB 0.590 32.149 31.700 -0.235 0.000 0.785 288 G N 2.721 111.492 108.800 -0.049 0.000 2.241 288 G HA2 -0.376 3.584 3.960 0.000 0.000 0.244 288 G HA3 -0.376 3.584 3.960 0.000 0.000 0.244 288 G C 0.800 175.697 174.900 -0.005 0.000 0.998 288 G CA 0.193 45.276 45.100 -0.028 0.000 0.621 288 G HN 0.499 nan 8.290 nan 0.000 0.519 289 F N 2.402 122.277 119.950 -0.125 0.000 2.146 289 F HA 0.162 4.689 4.527 0.000 0.000 0.298 289 F C 2.489 178.229 175.800 -0.100 0.000 1.096 289 F CA 2.361 60.286 58.000 -0.126 0.000 1.275 289 F CB -0.109 38.782 39.000 -0.182 0.000 1.008 289 F HN 0.140 nan 8.300 nan 0.000 0.480 290 S N -0.779 114.906 115.700 -0.026 0.000 2.515 290 S HA -0.113 4.357 4.470 0.000 0.000 0.231 290 S C 1.843 176.362 174.600 -0.135 0.000 0.987 290 S CA 1.215 59.356 58.200 -0.098 0.000 0.936 290 S CB -0.684 62.523 63.200 0.012 0.000 0.766 290 S HN 0.647 nan 8.310 nan 0.000 0.528 291 T N -0.168 114.314 114.554 -0.121 0.000 3.129 291 T HA 0.297 4.647 4.350 0.000 0.000 0.251 291 T C 0.526 175.145 174.700 -0.135 0.000 1.117 291 T CA -0.130 61.909 62.100 -0.103 0.000 1.034 291 T CB -0.384 68.443 68.868 -0.068 0.000 0.968 291 T HN 0.137 nan 8.240 nan 0.000 0.526 292 L N 2.960 124.054 121.223 -0.215 0.000 2.464 292 L HA 0.345 4.685 4.340 0.000 0.000 0.264 292 L C 1.157 177.900 176.870 -0.213 0.000 1.199 292 L CA -0.831 53.870 54.840 -0.231 0.000 0.818 292 L CB 0.411 42.259 42.059 -0.351 0.000 1.102 292 L HN 0.316 nan 8.230 nan 0.000 0.473 293 S N 0.873 116.478 115.700 -0.158 0.000 2.580 293 S HA 0.019 4.489 4.470 0.000 0.000 0.266 293 S C 0.816 175.326 174.600 -0.150 0.000 1.354 293 S CA -0.614 57.513 58.200 -0.123 0.000 1.008 293 S CB 0.774 63.924 63.200 -0.083 0.000 0.898 293 S HN 0.555 nan 8.310 nan 0.000 0.555 294 L N 1.847 123.004 121.223 -0.110 0.000 2.083 294 L HA 0.045 4.385 4.340 0.000 0.000 0.209 294 L C 2.564 179.382 176.870 -0.087 0.000 1.083 294 L CA 2.301 57.081 54.840 -0.100 0.000 0.752 294 L CB -1.695 40.328 42.059 -0.061 0.000 0.899 294 L HN 0.943 nan 8.230 nan 0.000 0.433 295 A N -0.775 122.006 122.820 -0.064 0.000 1.883 295 A HA -0.221 4.099 4.320 0.000 0.000 0.217 295 A C 2.014 179.569 177.584 -0.049 0.000 1.186 295 A CA 1.993 54.007 52.037 -0.039 0.000 0.624 295 A CB -0.800 18.188 19.000 -0.020 0.000 0.822 295 A HN 0.525 nan 8.150 nan 0.000 0.444 296 D N -0.710 119.642 120.400 -0.080 0.000 2.149 296 D HA -0.085 4.555 4.640 0.000 0.000 0.201 296 D C 2.206 178.419 176.300 -0.144 0.000 0.972 296 D CA 1.111 55.058 54.000 -0.089 0.000 0.835 296 D CB -0.407 40.333 40.800 -0.100 0.000 0.966 296 D HN 0.609 nan 8.370 nan 0.000 0.476 297 Q N -0.279 119.364 119.800 -0.261 0.000 2.061 297 Q HA -0.129 4.211 4.340 0.000 0.000 0.204 297 Q C 2.176 178.151 176.000 -0.041 0.000 0.984 297 Q CA 1.057 56.657 55.803 -0.337 0.000 0.846 297 Q CB -0.045 28.419 28.738 -0.456 0.000 0.902 297 Q HN 0.241 nan 8.270 nan 0.000 0.421 298 M N -0.088 119.471 119.600 -0.068 0.000 2.117 298 M HA -0.132 4.348 4.480 0.000 0.000 0.262 298 M C 2.224 178.468 176.300 -0.093 0.000 1.065 298 M CA 1.304 56.549 55.300 -0.092 0.000 1.114 298 M CB -0.660 31.901 32.600 -0.065 0.000 1.361 298 M HN 0.117 nan 8.290 nan 0.000 0.408 299 S N 0.883 116.568 115.700 -0.026 0.000 2.356 299 S HA -0.037 4.433 4.470 0.000 0.000 0.223 299 S C 2.009 176.625 174.600 0.027 0.000 1.032 299 S CA 0.961 59.174 58.200 0.022 0.000 1.005 299 S CB -0.253 62.982 63.200 0.059 0.000 0.867 299 S HN 0.401 nan 8.310 nan 0.000 0.449 300 L N 0.844 122.095 121.223 0.046 0.000 2.017 300 L HA -0.093 4.247 4.340 0.000 0.000 0.208 300 L C 2.299 179.215 176.870 0.077 0.000 1.073 300 L CA 1.138 56.032 54.840 0.089 0.000 0.745 300 L CB -0.646 41.522 42.059 0.182 0.000 0.894 300 L HN 0.296 nan 8.230 nan 0.000 0.432 301 L N -0.648 120.601 121.223 0.043 0.000 2.046 301 L HA -0.239 4.101 4.340 0.000 0.000 0.208 301 L C 2.700 179.517 176.870 -0.089 0.000 1.077 301 L CA 1.305 56.127 54.840 -0.031 0.000 0.747 301 L CB -0.368 41.599 42.059 -0.153 0.000 0.896 301 L HN 0.319 nan 8.230 nan 0.000 0.432 302 Q N -1.032 118.621 119.800 -0.244 0.000 2.167 302 Q HA -0.153 4.187 4.340 0.000 0.000 0.202 302 Q C 2.339 178.427 176.000 0.147 0.000 0.970 302 Q CA 1.578 57.398 55.803 0.027 0.000 0.855 302 Q CB 0.034 28.779 28.738 0.011 0.000 0.911 302 Q HN 0.394 nan 8.270 nan 0.000 0.438 303 S N -0.176 115.556 115.700 0.054 0.000 2.414 303 S HA 0.015 4.485 4.470 0.000 0.000 0.227 303 S C 1.698 176.259 174.600 -0.065 0.000 1.022 303 S CA 0.834 59.037 58.200 0.005 0.000 0.958 303 S CB 0.168 63.385 63.200 0.027 0.000 0.797 303 S HN 0.444 nan 8.310 nan 0.000 0.493 304 A N 1.092 123.909 122.820 -0.005 0.000 2.197 304 A HA 0.137 4.457 4.320 0.000 0.000 0.210 304 A C 1.803 179.395 177.584 0.013 0.000 1.180 304 A CA -0.059 51.982 52.037 0.007 0.000 0.846 304 A CB -0.582 18.470 19.000 0.087 0.000 0.884 304 A HN 0.795 nan 8.150 nan 0.000 0.487 305 W N -0.880 120.466 121.300 0.075 0.000 2.338 305 W HA -0.218 4.442 4.660 0.000 0.000 0.304 305 W C 1.511 178.051 176.519 0.034 0.000 1.212 305 W CA 1.583 58.988 57.345 0.100 0.000 1.264 305 W CB -0.952 28.643 29.460 0.225 0.000 1.142 305 W HN 0.324 nan 8.180 nan 0.000 0.512 306 M N 1.848 121.059 119.600 -0.649 0.000 2.117 306 M HA -0.140 4.340 4.480 0.000 0.000 0.262 306 M C 2.273 178.469 176.300 -0.172 0.000 1.065 306 M CA 2.220 57.197 55.300 -0.539 0.000 1.114 306 M CB -0.898 31.168 32.600 -0.891 0.000 1.361 306 M HN 0.123 nan 8.290 nan 0.000 0.408 307 E N -0.445 119.660 120.200 -0.158 0.000 2.110 307 E HA -0.185 4.165 4.350 0.000 0.000 0.193 307 E C 1.851 178.452 176.600 0.002 0.000 0.988 307 E CA 1.548 57.914 56.400 -0.056 0.000 0.804 307 E CB -0.190 29.481 29.700 -0.047 0.000 0.745 307 E HN 0.629 nan 8.360 nan 0.000 0.458 308 I N 0.380 120.963 120.570 0.022 0.000 2.333 308 I HA -0.230 3.940 4.170 0.000 0.000 0.246 308 I C 2.190 178.313 176.117 0.010 0.000 1.106 308 I CA 0.508 61.808 61.300 -0.000 0.000 1.411 308 I CB -0.078 37.920 38.000 -0.003 0.000 1.082 308 I HN 0.140 nan 8.210 nan 0.000 0.420 309 L N 0.402 121.671 121.223 0.075 0.000 1.989 309 L HA -0.262 4.078 4.340 0.000 0.000 0.211 309 L C 2.560 179.473 176.870 0.070 0.000 1.071 309 L CA 1.754 56.651 54.840 0.096 0.000 0.749 309 L CB -0.541 41.626 42.059 0.180 0.000 0.890 309 L HN 0.208 nan 8.230 nan 0.000 0.431 310 I N -0.699 119.905 120.570 0.056 0.000 2.179 310 I HA -0.321 3.849 4.170 0.000 0.000 0.242 310 I C 2.465 178.611 176.117 0.048 0.000 1.088 310 I CA 1.052 62.375 61.300 0.038 0.000 1.357 310 I CB -0.214 37.800 38.000 0.023 0.000 1.051 310 I HN 0.210 nan 8.210 nan 0.000 0.409 311 L N 1.054 122.324 121.223 0.079 0.000 2.083 311 L HA -0.106 4.234 4.340 0.000 0.000 0.209 311 L C 2.318 179.305 176.870 0.196 0.000 1.083 311 L CA 2.069 57.000 54.840 0.152 0.000 0.752 311 L CB -1.180 40.978 42.059 0.165 0.000 0.899 311 L HN 0.216 nan 8.230 nan 0.000 0.433 312 G N -1.178 107.712 108.800 0.151 0.000 2.446 312 G HA2 -0.229 3.731 3.960 0.000 0.000 0.217 312 G HA3 -0.229 3.731 3.960 0.000 0.000 0.217 312 G C 1.556 176.456 174.900 0.001 0.000 1.168 312 G CA 1.143 46.315 45.100 0.121 0.000 0.771 312 G HN 0.319 nan 8.290 nan 0.000 0.551 313 V N 0.558 120.451 119.914 -0.035 0.000 2.282 313 V HA -0.217 3.903 4.120 0.000 0.000 0.249 313 V C 3.041 179.043 176.094 -0.152 0.000 1.057 313 V CA 1.685 63.896 62.300 -0.149 0.000 1.032 313 V CB -0.704 30.971 31.823 -0.246 0.000 0.645 313 V HN 0.249 nan 8.190 nan 0.000 0.447 314 V N -1.003 118.871 119.914 -0.067 0.000 2.255 314 V HA -0.332 3.788 4.120 0.000 0.000 0.247 314 V C 2.221 178.277 176.094 -0.064 0.000 1.051 314 V CA 2.695 64.984 62.300 -0.018 0.000 1.018 314 V CB -0.791 31.104 31.823 0.120 0.000 0.641 314 V HN 0.648 nan 8.190 nan 0.000 0.445 315 Y N 1.088 121.224 120.300 -0.274 0.000 2.181 315 Y HA -0.203 4.347 4.550 0.000 0.000 0.288 315 Y C 2.659 178.350 175.900 -0.348 0.000 1.146 315 Y CA 1.703 59.505 58.100 -0.497 0.000 1.164 315 Y CB -0.206 37.483 38.460 -1.285 0.000 0.982 315 Y HN 0.110 nan 8.280 nan 0.000 0.515 316 R N -0.878 119.458 120.500 -0.273 0.000 2.189 316 R HA -0.065 4.275 4.340 0.000 0.000 0.223 316 R C 1.926 178.085 176.300 -0.236 0.000 1.092 316 R CA 1.185 57.136 56.100 -0.249 0.000 0.989 316 R CB -0.185 30.008 30.300 -0.179 0.000 0.876 316 R HN 0.209 nan 8.270 nan 0.000 0.457 317 S N 0.693 116.260 115.700 -0.221 0.000 2.558 317 S HA 0.119 4.589 4.470 0.000 0.000 0.217 317 S C 1.680 176.294 174.600 0.024 0.000 0.975 317 S CA 0.108 58.229 58.200 -0.133 0.000 0.912 317 S CB 0.144 63.246 63.200 -0.163 0.000 0.776 317 S HN 0.205 nan 8.310 nan 0.000 0.526 318 L N 1.762 122.925 121.223 -0.100 0.000 2.131 318 L HA -0.083 4.257 4.340 0.000 0.000 0.210 318 L C 2.017 178.862 176.870 -0.042 0.000 1.092 318 L CA 1.184 55.965 54.840 -0.100 0.000 0.759 318 L CB -0.557 41.352 42.059 -0.250 0.000 0.903 318 L HN 0.346 nan 8.230 nan 0.000 0.435 319 S N -1.728 113.963 115.700 -0.014 0.000 2.614 319 S HA 0.254 4.724 4.470 0.000 0.000 0.230 319 S C 0.102 174.553 174.600 -0.248 0.000 0.952 319 S CA -0.541 57.586 58.200 -0.122 0.000 0.949 319 S CB -0.267 62.815 63.200 -0.197 0.000 0.786 319 S HN 0.035 nan 8.310 nan 0.000 0.478 320 F N 1.694 121.586 119.950 -0.096 0.000 2.557 320 F HA 0.571 5.098 4.527 0.000 0.000 0.336 320 F C 0.574 176.335 175.800 -0.065 0.000 1.058 320 F CA -1.201 56.754 58.000 -0.075 0.000 0.988 320 F CB 1.053 40.005 39.000 -0.081 0.000 1.275 320 F HN -0.004 nan 8.300 nan 0.000 0.488 321 E N 0.917 121.196 120.200 0.132 0.000 2.191 321 E HA 0.207 4.557 4.350 0.000 0.000 0.263 321 E C -1.156 175.474 176.600 0.050 0.000 0.881 321 E CA -0.344 56.090 56.400 0.056 0.000 0.757 321 E CB 1.309 31.019 29.700 0.017 0.000 1.147 321 E HN 0.588 nan 8.360 nan 0.000 0.414 322 D N 1.818 122.232 120.400 0.024 0.000 3.076 322 D HA -0.175 4.465 4.640 0.000 0.000 0.218 322 D C -0.460 175.837 176.300 -0.006 0.000 1.156 322 D CA 1.310 55.312 54.000 0.004 0.000 0.921 322 D CB -0.759 40.043 40.800 0.003 0.000 1.113 322 D HN 0.543 nan 8.370 nan 0.000 0.418 323 E N -0.421 119.776 120.200 -0.006 0.000 2.266 323 E HA 0.603 4.953 4.350 0.000 0.000 0.268 323 E C -0.172 176.342 176.600 -0.143 0.000 0.879 323 E CA -0.767 55.598 56.400 -0.058 0.000 0.762 323 E CB 2.047 31.730 29.700 -0.028 0.000 1.199 323 E HN -0.004 nan 8.360 nan 0.000 0.422 324 L N 2.645 123.746 121.223 -0.203 0.000 2.276 324 L HA 0.332 4.672 4.340 0.000 0.000 0.286 324 L C -0.564 176.056 176.870 -0.416 0.000 1.024 324 L CA -0.934 53.702 54.840 -0.339 0.000 0.826 324 L CB 1.294 43.099 42.059 -0.422 0.000 1.211 324 L HN 0.292 nan 8.230 nan 0.000 0.422 325 V N 4.473 124.111 119.914 -0.460 0.000 2.326 325 V HA -0.013 4.108 4.120 0.000 0.000 0.249 325 V C 0.650 176.583 176.094 -0.268 0.000 1.114 325 V CA 0.027 62.076 62.300 -0.418 0.000 1.028 325 V CB -0.461 31.002 31.823 -0.600 0.000 1.170 325 V HN 0.624 nan 8.190 nan 0.000 0.494 326 Y N 2.880 123.133 120.300 -0.078 0.000 2.200 326 Y HA 0.209 4.759 4.550 0.000 0.000 0.290 326 Y C 1.392 177.295 175.900 0.004 0.000 1.137 326 Y CA 1.337 59.449 58.100 0.021 0.000 1.163 326 Y CB 0.178 38.744 38.460 0.176 0.000 0.988 326 Y HN 0.653 nan 8.280 nan 0.000 0.518 327 A N -1.270 121.655 122.820 0.175 0.000 2.593 327 A HA 0.392 4.712 4.320 0.000 0.000 0.290 327 A C -0.009 177.594 177.584 0.031 0.000 1.126 327 A CA -0.455 51.613 52.037 0.052 0.000 0.695 327 A CB 0.406 19.456 19.000 0.084 0.000 1.290 327 A HN 0.018 nan 8.150 nan 0.000 0.414 328 D N 0.613 121.016 120.400 0.004 0.000 2.172 328 D HA -0.154 4.486 4.640 0.000 0.000 0.196 328 D C 0.909 177.303 176.300 0.156 0.000 0.999 328 D CA 2.251 56.304 54.000 0.089 0.000 0.856 328 D CB 0.121 41.033 40.800 0.186 0.000 0.934 328 D HN 0.674 nan 8.370 nan 0.000 0.453 329 D N -1.894 118.648 120.400 0.236 0.000 2.368 329 D HA -0.077 4.563 4.640 0.000 0.000 0.218 329 D C -0.476 175.987 176.300 0.271 0.000 1.112 329 D CA -0.395 53.742 54.000 0.228 0.000 0.834 329 D CB -0.375 40.576 40.800 0.251 0.000 0.953 329 D HN 0.173 nan 8.370 nan 0.000 0.505 330 Y N 0.731 121.069 120.300 0.063 0.000 2.325 330 Y HA 0.381 4.931 4.550 0.000 0.000 0.336 330 Y C -1.605 174.345 175.900 0.083 0.000 1.130 330 Y CA -1.011 57.126 58.100 0.061 0.000 1.264 330 Y CB 0.588 39.079 38.460 0.053 0.000 1.128 330 Y HN -0.151 nan 8.280 nan 0.000 0.469 331 I N 5.942 126.365 120.570 -0.245 0.000 2.465 331 I HA 0.459 4.629 4.170 0.000 0.000 0.291 331 I C -0.566 175.385 176.117 -0.277 0.000 1.014 331 I CA -0.829 60.335 61.300 -0.227 0.000 1.093 331 I CB 2.016 39.890 38.000 -0.210 0.000 1.267 331 I HN 0.460 nan 8.210 nan 0.000 0.431 332 M N 5.736 125.233 119.600 -0.171 0.000 2.101 332 M HA 0.228 4.708 4.480 0.000 0.000 0.340 332 M C -0.673 175.585 176.300 -0.070 0.000 1.057 332 M CA -0.776 54.453 55.300 -0.117 0.000 0.984 332 M CB 1.345 33.969 32.600 0.040 0.000 1.560 332 M HN 0.589 nan 8.290 nan 0.000 0.435 333 D N 1.632 121.998 120.400 -0.058 0.000 2.447 333 D HA 0.035 4.675 4.640 0.000 0.000 0.265 333 D C 0.721 177.011 176.300 -0.016 0.000 1.250 333 D CA -0.273 53.709 54.000 -0.029 0.000 1.046 333 D CB 0.506 41.295 40.800 -0.018 0.000 1.095 333 D HN 0.620 nan 8.370 nan 0.000 0.555 334 E N -0.824 119.371 120.200 -0.010 0.000 2.077 334 E HA -0.212 4.138 4.350 0.000 0.000 0.193 334 E C 1.076 177.676 176.600 -0.001 0.000 0.989 334 E CA 1.223 57.621 56.400 -0.004 0.000 0.800 334 E CB 0.007 29.704 29.700 -0.004 0.000 0.746 334 E HN 0.402 nan 8.360 nan 0.000 0.452 335 D N 0.275 120.673 120.400 -0.002 0.000 2.144 335 D HA -0.151 4.489 4.640 0.000 0.000 0.200 335 D C 1.984 178.286 176.300 0.004 0.000 0.978 335 D CA 0.899 54.899 54.000 0.001 0.000 0.833 335 D CB -0.143 40.657 40.800 0.000 0.000 0.961 335 D HN 0.341 nan 8.370 nan 0.000 0.470 336 Q N 0.373 120.172 119.800 -0.002 0.000 2.119 336 Q HA -0.046 4.294 4.340 0.000 0.000 0.201 336 Q C 2.334 178.345 176.000 0.018 0.000 0.972 336 Q CA 0.873 56.675 55.803 -0.001 0.000 0.847 336 Q CB 0.056 28.773 28.738 -0.035 0.000 0.903 336 Q HN 0.078 nan 8.270 nan 0.000 0.433 337 S N 1.004 116.717 115.700 0.023 0.000 2.348 337 S HA -0.179 4.291 4.470 0.000 0.000 0.221 337 S C 1.758 176.375 174.600 0.029 0.000 1.033 337 S CA 1.168 59.392 58.200 0.040 0.000 1.010 337 S CB -0.171 63.049 63.200 0.033 0.000 0.891 337 S HN 0.255 nan 8.310 nan 0.000 0.442 338 K N 0.683 121.093 120.400 0.017 0.000 2.034 338 K HA -0.134 4.186 4.320 0.000 0.000 0.214 338 K C 2.015 178.628 176.600 0.021 0.000 1.051 338 K CA 1.427 57.722 56.287 0.013 0.000 0.931 338 K CB -0.365 32.141 32.500 0.009 0.000 0.715 338 K HN 0.274 nan 8.250 nan 0.000 0.446 339 L N -0.332 120.905 121.223 0.023 0.000 2.093 339 L HA -0.141 4.199 4.340 0.000 0.000 0.208 339 L C 2.305 179.198 176.870 0.038 0.000 1.085 339 L CA 1.019 55.875 54.840 0.027 0.000 0.755 339 L CB -0.303 41.770 42.059 0.024 0.000 0.904 339 L HN 0.249 nan 8.230 nan 0.000 0.435 340 A N -0.651 122.197 122.820 0.047 0.000 2.167 340 A HA 0.192 4.512 4.320 0.000 0.000 0.214 340 A C 1.706 179.340 177.584 0.082 0.000 1.151 340 A CA 0.852 52.928 52.037 0.064 0.000 0.735 340 A CB -0.431 18.613 19.000 0.073 0.000 0.802 340 A HN 0.527 nan 8.150 nan 0.000 0.467 341 G N -1.508 107.329 108.800 0.062 0.000 2.137 341 G HA2 -0.201 3.759 3.960 0.000 0.000 0.237 341 G HA3 -0.201 3.759 3.960 0.000 0.000 0.237 341 G C 0.339 175.239 174.900 0.001 0.000 1.002 341 G CA 0.383 45.517 45.100 0.057 0.000 0.702 341 G HN 0.616 nan 8.290 nan 0.000 0.515 342 L N -0.624 120.605 121.223 0.010 0.000 3.122 342 L HA 0.409 4.749 4.340 0.000 0.000 0.274 342 L C 2.181 179.044 176.870 -0.012 0.000 1.222 342 L CA -0.238 54.594 54.840 -0.012 0.000 1.028 342 L CB 0.280 42.385 42.059 0.077 0.000 1.386 342 L HN 0.208 nan 8.230 nan 0.000 0.578 343 L N 0.467 121.681 121.223 -0.016 0.000 1.976 343 L HA -0.180 4.160 4.340 0.000 0.000 0.209 343 L C 1.959 178.815 176.870 -0.024 0.000 1.071 343 L CA 2.115 56.947 54.840 -0.012 0.000 0.746 343 L CB -0.244 41.809 42.059 -0.010 0.000 0.890 343 L HN 0.200 nan 8.230 nan 0.000 0.432 344 D N -0.612 119.764 120.400 -0.039 0.000 2.116 344 D HA -0.223 4.417 4.640 0.000 0.000 0.193 344 D C 2.114 178.390 176.300 -0.040 0.000 0.998 344 D CA 1.742 55.718 54.000 -0.040 0.000 0.836 344 D CB -0.366 40.405 40.800 -0.049 0.000 0.951 344 D HN 0.332 nan 8.370 nan 0.000 0.449 345 L N 0.927 122.118 121.223 -0.053 0.000 2.027 345 L HA -0.093 4.247 4.340 0.000 0.000 0.206 345 L C 1.462 178.324 176.870 -0.013 0.000 1.074 345 L CA 1.716 56.535 54.840 -0.035 0.000 0.745 345 L CB -0.657 41.377 42.059 -0.042 0.000 0.898 345 L HN -0.105 nan 8.230 nan 0.000 0.433 346 N N -0.008 118.690 118.700 -0.003 0.000 2.270 346 N HA -0.123 4.617 4.740 0.000 0.000 0.181 346 N C 1.578 177.076 175.510 -0.020 0.000 1.016 346 N CA 0.903 53.951 53.050 -0.003 0.000 0.870 346 N CB -0.527 37.972 38.487 0.020 0.000 0.979 346 N HN 0.382 nan 8.380 nan 0.000 0.431 347 N N 0.980 119.669 118.700 -0.020 0.000 2.149 347 N HA -0.067 4.673 4.740 0.000 0.000 0.188 347 N C 1.503 176.996 175.510 -0.028 0.000 1.019 347 N CA 1.120 54.156 53.050 -0.023 0.000 0.857 347 N CB -0.266 38.208 38.487 -0.021 0.000 0.997 347 N HN 0.252 nan 8.380 nan 0.000 0.426 348 A N 0.631 123.434 122.820 -0.027 0.000 1.929 348 A HA 0.033 4.353 4.320 0.000 0.000 0.216 348 A C 2.300 179.863 177.584 -0.035 0.000 1.176 348 A CA 0.600 52.618 52.037 -0.031 0.000 0.628 348 A CB -0.468 18.517 19.000 -0.026 0.000 0.816 348 A HN 0.201 nan 8.150 nan 0.000 0.444 349 I N -0.271 120.281 120.570 -0.031 0.000 2.286 349 I HA -0.244 3.926 4.170 0.000 0.000 0.248 349 I C 2.253 178.345 176.117 -0.041 0.000 1.115 349 I CA 0.978 62.258 61.300 -0.033 0.000 1.392 349 I CB -0.246 37.730 38.000 -0.040 0.000 1.065 349 I HN 0.276 nan 8.210 nan 0.000 0.418 350 L N -0.067 121.130 121.223 -0.043 0.000 2.141 350 L HA -0.221 4.119 4.340 0.000 0.000 0.209 350 L C 2.591 179.435 176.870 -0.043 0.000 1.094 350 L CA 1.217 56.032 54.840 -0.041 0.000 0.763 350 L CB -0.503 41.534 42.059 -0.036 0.000 0.908 350 L HN 0.317 nan 8.230 nan 0.000 0.437 351 Q N -0.308 119.463 119.800 -0.049 0.000 2.135 351 Q HA -0.236 4.104 4.340 0.000 0.000 0.204 351 Q C 2.350 178.292 176.000 -0.098 0.000 0.981 351 Q CA 1.319 57.084 55.803 -0.063 0.000 0.856 351 Q CB -0.061 28.641 28.738 -0.060 0.000 0.902 351 Q HN 0.538 nan 8.270 nan 0.000 0.425 352 L N -0.075 121.087 121.223 -0.102 0.000 2.044 352 L HA -0.157 4.183 4.340 0.000 0.000 0.205 352 L C 2.232 179.011 176.870 -0.152 0.000 1.075 352 L CA 0.779 55.512 54.840 -0.178 0.000 0.747 352 L CB -0.201 41.801 42.059 -0.094 0.000 0.903 352 L HN 0.116 nan 8.230 nan 0.000 0.435 353 V N 0.367 120.267 119.914 -0.024 0.000 2.252 353 V HA -0.390 3.730 4.120 0.000 0.000 0.249 353 V C 2.562 178.664 176.094 0.015 0.000 1.056 353 V CA 2.256 64.579 62.300 0.039 0.000 1.022 353 V CB -0.664 31.160 31.823 0.002 0.000 0.641 353 V HN 0.479 nan 8.190 nan 0.000 0.445 354 K N 0.073 120.456 120.400 -0.029 0.000 2.103 354 K HA -0.299 4.021 4.320 0.000 0.000 0.207 354 K C 2.238 178.814 176.600 -0.040 0.000 1.048 354 K CA 2.056 58.326 56.287 -0.028 0.000 0.930 354 K CB -0.120 32.358 32.500 -0.037 0.000 0.716 354 K HN 0.314 nan 8.250 nan 0.000 0.444 355 K N -0.042 120.294 120.400 -0.107 0.000 2.057 355 K HA -0.150 4.170 4.320 0.000 0.000 0.206 355 K C 1.845 178.404 176.600 -0.068 0.000 1.050 355 K CA 1.555 57.754 56.287 -0.146 0.000 0.935 355 K CB -0.334 31.989 32.500 -0.294 0.000 0.715 355 K HN 0.160 nan 8.250 nan 0.000 0.439 356 Y N 0.935 121.240 120.300 0.008 0.000 2.314 356 Y HA 0.026 4.576 4.550 0.000 0.000 0.293 356 Y C 1.884 177.789 175.900 0.007 0.000 1.129 356 Y CA 0.922 59.034 58.100 0.020 0.000 1.201 356 Y CB -0.187 38.295 38.460 0.036 0.000 0.999 356 Y HN 0.040 nan 8.280 nan 0.000 0.541 357 K N -0.328 120.154 120.400 0.136 0.000 2.063 357 K HA -0.160 4.160 4.320 0.000 0.000 0.208 357 K C 2.211 178.842 176.600 0.052 0.000 1.048 357 K CA 1.796 58.121 56.287 0.063 0.000 0.928 357 K CB -0.278 32.238 32.500 0.027 0.000 0.713 357 K HN 0.125 nan 8.250 nan 0.000 0.442 358 S N 0.875 116.601 115.700 0.043 0.000 2.402 358 S HA -0.067 4.403 4.470 0.000 0.000 0.229 358 S C 1.735 176.360 174.600 0.042 0.000 1.021 358 S CA 1.226 59.444 58.200 0.029 0.000 0.974 358 S CB -0.048 63.158 63.200 0.010 0.000 0.800 358 S HN 0.267 nan 8.310 nan 0.000 0.484 359 M N 0.713 120.355 119.600 0.070 0.000 2.556 359 M HA 0.176 4.656 4.480 0.000 0.000 0.245 359 M C -0.231 176.113 176.300 0.073 0.000 1.128 359 M CA 0.333 55.676 55.300 0.071 0.000 1.069 359 M CB -0.031 32.635 32.600 0.110 0.000 1.469 359 M HN 0.000 nan 8.290 nan 0.000 0.494 360 K N 1.244 121.694 120.400 0.084 0.000 3.244 360 K HA -0.163 4.157 4.320 0.000 0.000 0.270 360 K C -0.528 176.135 176.600 0.104 0.000 1.016 360 K CA 0.005 56.342 56.287 0.083 0.000 0.754 360 K CB -2.254 30.294 32.500 0.079 0.000 1.326 360 K HN 0.278 nan 8.250 nan 0.000 0.465 361 L N 1.873 123.166 121.223 0.116 0.000 2.601 361 L HA -0.078 4.262 4.340 0.000 0.000 0.277 361 L C 0.570 177.532 176.870 0.152 0.000 1.219 361 L CA 1.171 56.073 54.840 0.104 0.000 0.915 361 L CB 0.285 42.347 42.059 0.005 0.000 1.160 361 L HN 0.161 nan 8.230 nan 0.000 0.494 362 E N 3.783 124.088 120.200 0.175 0.000 2.283 362 E HA 0.150 4.500 4.350 0.000 0.000 0.267 362 E C 0.428 177.137 176.600 0.181 0.000 1.045 362 E CA -0.581 55.944 56.400 0.207 0.000 0.884 362 E CB 1.223 31.078 29.700 0.258 0.000 1.106 362 E HN 0.548 nan 8.360 nan 0.000 0.408 363 K N 1.161 121.670 120.400 0.182 0.000 2.097 363 K HA -0.222 4.098 4.320 0.000 0.000 0.206 363 K C 1.285 177.870 176.600 -0.025 0.000 1.049 363 K CA 1.564 57.898 56.287 0.079 0.000 0.933 363 K CB 0.154 32.728 32.500 0.122 0.000 0.717 363 K HN 0.381 nan 8.250 nan 0.000 0.442 364 E N 0.641 120.793 120.200 -0.081 0.000 2.085 364 E HA -0.189 4.161 4.350 0.000 0.000 0.194 364 E C 1.738 178.115 176.600 -0.372 0.000 0.994 364 E CA 1.653 57.879 56.400 -0.290 0.000 0.801 364 E CB 0.039 29.423 29.700 -0.527 0.000 0.743 364 E HN 0.401 nan 8.360 nan 0.000 0.453 365 E N -0.257 119.791 120.200 -0.254 0.000 2.046 365 E HA -0.152 4.198 4.350 0.000 0.000 0.190 365 E C 1.858 178.386 176.600 -0.120 0.000 0.982 365 E CA 0.796 57.105 56.400 -0.152 0.000 0.800 365 E CB -0.259 29.440 29.700 -0.001 0.000 0.756 365 E HN 0.226 nan 8.360 nan 0.000 0.449 366 F N 2.291 122.080 119.950 -0.268 0.000 2.065 366 F HA -0.274 4.253 4.527 0.000 0.000 0.298 366 F C 2.236 177.866 175.800 -0.283 0.000 1.112 366 F CA 1.865 59.648 58.000 -0.361 0.000 1.212 366 F CB -0.741 37.854 39.000 -0.674 0.000 0.975 366 F HN -0.065 nan 8.300 nan 0.000 0.476 367 V N -1.949 117.558 119.914 -0.679 0.000 2.427 367 V HA -0.182 3.938 4.120 0.000 0.000 0.248 367 V C 2.042 177.942 176.094 -0.323 0.000 1.051 367 V CA 2.288 64.187 62.300 -0.668 0.000 1.048 367 V CB -1.705 29.910 31.823 -0.347 0.000 0.666 367 V HN 0.469 nan 8.190 nan 0.000 0.456 368 T N 1.268 115.681 114.554 -0.235 0.000 2.737 368 T HA -0.007 4.343 4.350 0.000 0.000 0.265 368 T C 1.942 176.590 174.700 -0.088 0.000 1.038 368 T CA 2.080 64.104 62.100 -0.127 0.000 1.144 368 T CB -0.415 68.380 68.868 -0.122 0.000 0.866 368 T HN 0.421 nan 8.240 nan 0.000 0.434 369 L N 0.484 121.639 121.223 -0.113 0.000 2.093 369 L HA -0.046 4.294 4.340 0.000 0.000 0.208 369 L C 2.815 179.650 176.870 -0.058 0.000 1.085 369 L CA 1.183 55.990 54.840 -0.055 0.000 0.755 369 L CB -0.405 41.635 42.059 -0.032 0.000 0.904 369 L HN 0.168 nan 8.230 nan 0.000 0.435 370 K N 0.121 120.421 120.400 -0.168 0.000 2.057 370 K HA -0.189 4.131 4.320 0.000 0.000 0.207 370 K C 2.128 178.797 176.600 0.115 0.000 1.049 370 K CA 1.397 57.605 56.287 -0.131 0.000 0.931 370 K CB -0.046 32.181 32.500 -0.454 0.000 0.714 370 K HN 0.295 nan 8.250 nan 0.000 0.440 371 A N 1.419 124.318 122.820 0.132 0.000 1.873 371 A HA -0.141 4.179 4.320 0.000 0.000 0.215 371 A C 2.085 179.700 177.584 0.052 0.000 1.186 371 A CA 1.272 53.381 52.037 0.121 0.000 0.616 371 A CB -0.550 18.462 19.000 0.020 0.000 0.823 371 A HN 0.268 nan 8.150 nan 0.000 0.442 372 I N -0.059 120.530 120.570 0.031 0.000 2.194 372 I HA -0.349 3.821 4.170 0.000 0.000 0.246 372 I C 2.973 179.110 176.117 0.034 0.000 1.093 372 I CA 1.196 62.511 61.300 0.026 0.000 1.355 372 I CB -0.355 37.655 38.000 0.017 0.000 1.046 372 I HN 0.379 nan 8.210 nan 0.000 0.413 373 A N 0.525 123.372 122.820 0.044 0.000 1.940 373 A HA -0.235 4.085 4.320 0.000 0.000 0.219 373 A C 2.257 179.880 177.584 0.064 0.000 1.176 373 A CA 1.740 53.806 52.037 0.048 0.000 0.631 373 A CB -0.768 18.261 19.000 0.048 0.000 0.814 373 A HN 0.418 nan 8.150 nan 0.000 0.446 374 L N -0.391 120.893 121.223 0.100 0.000 2.005 374 L HA -0.011 4.329 4.340 0.000 0.000 0.207 374 L C 2.662 179.578 176.870 0.076 0.000 1.072 374 L CA 2.285 57.186 54.840 0.103 0.000 0.744 374 L CB -0.711 41.411 42.059 0.105 0.000 0.895 374 L HN 0.305 nan 8.230 nan 0.000 0.433 375 A N -0.714 122.141 122.820 0.059 0.000 1.972 375 A HA -0.205 4.115 4.320 0.000 0.000 0.219 375 A C 1.907 179.514 177.584 0.039 0.000 1.169 375 A CA 1.728 53.798 52.037 0.056 0.000 0.635 375 A CB -0.797 18.228 19.000 0.042 0.000 0.810 375 A HN 0.590 nan 8.150 nan 0.000 0.446 376 N N -0.201 118.515 118.700 0.028 0.000 2.327 376 N HA 0.024 4.764 4.740 0.000 0.000 0.231 376 N C 1.062 176.578 175.510 0.011 0.000 1.130 376 N CA 0.696 53.752 53.050 0.011 0.000 0.845 376 N CB -0.118 38.367 38.487 -0.003 0.000 1.073 376 N HN 0.375 nan 8.380 nan 0.000 0.496 377 S N -1.010 114.703 115.700 0.021 0.000 2.607 377 S HA -0.006 4.464 4.470 0.000 0.000 0.224 377 S C 0.073 174.676 174.600 0.004 0.000 0.969 377 S CA -0.012 58.197 58.200 0.015 0.000 0.927 377 S CB -0.013 63.203 63.200 0.027 0.000 0.772 377 S HN 0.261 nan 8.310 nan 0.000 0.533 378 D N 1.337 121.738 120.400 0.002 0.000 2.800 378 D HA -0.139 4.501 4.640 0.000 0.000 0.232 378 D C -0.097 176.195 176.300 -0.014 0.000 1.137 378 D CA 0.978 54.972 54.000 -0.010 0.000 0.718 378 D CB -1.840 38.951 40.800 -0.015 0.000 1.084 378 D HN 0.554 nan 8.370 nan 0.000 0.432 379 S N -0.779 114.922 115.700 0.001 0.000 2.558 379 S HA 0.088 4.558 4.470 0.000 0.000 0.288 379 S C 1.640 176.200 174.600 -0.066 0.000 1.318 379 S CA -0.032 58.171 58.200 0.006 0.000 1.056 379 S CB 0.578 63.812 63.200 0.056 0.000 0.853 379 S HN 0.231 nan 8.310 nan 0.000 0.505 380 M N 3.937 123.426 119.600 -0.186 0.000 2.659 380 M HA 0.059 4.539 4.480 0.000 0.000 0.243 380 M C 0.397 176.406 176.300 -0.485 0.000 1.111 380 M CA 0.562 55.641 55.300 -0.370 0.000 1.070 380 M CB -0.099 32.192 32.600 -0.515 0.000 1.525 380 M HN 0.654 nan 8.290 nan 0.000 0.517 381 H N -0.506 118.565 119.070 0.002 0.000 2.674 381 H HA 0.283 4.839 4.556 0.000 0.000 0.274 381 H C 0.092 175.418 175.328 -0.004 0.000 1.121 381 H CA -0.371 55.678 56.048 0.001 0.000 1.132 381 H CB 0.731 30.498 29.762 0.008 0.000 1.606 381 H HN 0.112 nan 8.280 nan 0.000 0.558 382 I N 3.117 123.721 120.570 0.056 0.000 2.668 382 I HA -0.103 4.067 4.170 0.000 0.000 0.285 382 I C 1.576 177.706 176.117 0.021 0.000 1.168 382 I CA 0.582 61.900 61.300 0.029 0.000 1.424 382 I CB 0.784 38.787 38.000 0.005 0.000 1.377 382 I HN 0.421 nan 8.210 nan 0.000 0.560 383 E N 3.825 124.033 120.200 0.014 0.000 2.216 383 E HA -0.054 4.296 4.350 0.000 0.000 0.192 383 E C 0.285 176.881 176.600 -0.007 0.000 0.973 383 E CA 0.375 56.779 56.400 0.007 0.000 0.851 383 E CB 0.137 29.841 29.700 0.006 0.000 0.804 383 E HN 0.459 nan 8.360 nan 0.000 0.477 384 D N 0.789 121.179 120.400 -0.016 0.000 2.485 384 D HA 0.123 4.763 4.640 0.000 0.000 0.256 384 D C 0.743 177.031 176.300 -0.020 0.000 1.141 384 D CA -0.401 53.587 54.000 -0.021 0.000 0.942 384 D CB 1.169 41.950 40.800 -0.033 0.000 1.003 384 D HN -0.022 nan 8.370 nan 0.000 0.507 385 V N 2.940 122.845 119.914 -0.013 0.000 2.324 385 V HA -0.276 3.844 4.120 0.000 0.000 0.250 385 V C 2.021 178.109 176.094 -0.011 0.000 1.060 385 V CA 1.756 64.050 62.300 -0.011 0.000 1.042 385 V CB -0.278 31.539 31.823 -0.010 0.000 0.650 385 V HN 0.400 nan 8.190 nan 0.000 0.450 386 E N 0.450 120.643 120.200 -0.012 0.000 2.077 386 E HA -0.117 4.233 4.350 0.000 0.000 0.193 386 E C 2.258 178.850 176.600 -0.014 0.000 0.989 386 E CA 1.454 57.847 56.400 -0.011 0.000 0.800 386 E CB -0.612 29.082 29.700 -0.011 0.000 0.746 386 E HN 0.594 nan 8.360 nan 0.000 0.452 387 A N 0.385 123.192 122.820 -0.022 0.000 1.898 387 A HA -0.122 4.198 4.320 0.000 0.000 0.216 387 A C 2.446 180.014 177.584 -0.026 0.000 1.181 387 A CA 1.220 53.240 52.037 -0.029 0.000 0.620 387 A CB -0.628 18.345 19.000 -0.045 0.000 0.819 387 A HN 0.148 nan 8.150 nan 0.000 0.442 388 V N -0.095 119.806 119.914 -0.023 0.000 2.343 388 V HA -0.257 3.863 4.120 0.000 0.000 0.247 388 V C 2.728 178.823 176.094 0.002 0.000 1.051 388 V CA 2.007 64.300 62.300 -0.012 0.000 1.036 388 V CB -0.717 31.100 31.823 -0.009 0.000 0.654 388 V HN 0.540 nan 8.190 nan 0.000 0.451 389 Q N 0.111 119.912 119.800 0.001 0.000 2.135 389 Q HA -0.258 4.082 4.340 0.000 0.000 0.204 389 Q C 2.321 178.330 176.000 0.014 0.000 0.981 389 Q CA 1.990 57.799 55.803 0.009 0.000 0.856 389 Q CB -0.238 28.504 28.738 0.008 0.000 0.902 389 Q HN 0.641 nan 8.270 nan 0.000 0.425 390 K N 0.554 120.957 120.400 0.005 0.000 2.097 390 K HA -0.147 4.173 4.320 0.000 0.000 0.206 390 K C 1.960 178.564 176.600 0.007 0.000 1.049 390 K CA 0.790 57.080 56.287 0.004 0.000 0.933 390 K CB -0.473 32.023 32.500 -0.007 0.000 0.717 390 K HN 0.116 nan 8.250 nan 0.000 0.442 391 L N 1.283 122.509 121.223 0.005 0.000 2.017 391 L HA -0.160 4.180 4.340 0.000 0.000 0.208 391 L C 2.134 179.019 176.870 0.026 0.000 1.073 391 L CA 1.775 56.622 54.840 0.011 0.000 0.745 391 L CB -0.662 41.409 42.059 0.019 0.000 0.894 391 L HN 0.339 nan 8.230 nan 0.000 0.432 392 Q N -0.559 119.261 119.800 0.032 0.000 2.077 392 Q HA -0.250 4.090 4.340 0.000 0.000 0.206 392 Q C 1.809 177.859 176.000 0.084 0.000 0.989 392 Q CA 2.034 57.864 55.803 0.046 0.000 0.853 392 Q CB -0.270 28.488 28.738 0.033 0.000 0.907 392 Q HN 0.593 nan 8.270 nan 0.000 0.418 393 D N -0.372 120.073 120.400 0.075 0.000 2.149 393 D HA -0.082 4.558 4.640 0.000 0.000 0.201 393 D C 2.010 178.345 176.300 0.057 0.000 0.972 393 D CA 0.651 54.709 54.000 0.096 0.000 0.835 393 D CB -0.141 40.697 40.800 0.063 0.000 0.966 393 D HN 0.036 nan 8.370 nan 0.000 0.476 394 V N 1.294 121.227 119.914 0.030 0.000 2.332 394 V HA -0.229 3.891 4.120 0.000 0.000 0.248 394 V C 2.598 178.705 176.094 0.020 0.000 1.055 394 V CA 1.278 63.584 62.300 0.011 0.000 1.038 394 V CB -0.428 31.392 31.823 -0.005 0.000 0.651 394 V HN 0.196 nan 8.190 nan 0.000 0.450 395 L N -0.893 120.353 121.223 0.039 0.000 2.109 395 L HA -0.175 4.165 4.340 0.000 0.000 0.207 395 L C 2.529 179.459 176.870 0.101 0.000 1.086 395 L CA 1.959 56.826 54.840 0.046 0.000 0.760 395 L CB -0.822 41.257 42.059 0.033 0.000 0.910 395 L HN 0.498 nan 8.230 nan 0.000 0.437 396 H N 0.203 119.279 119.070 0.010 0.000 2.326 396 H HA -0.208 4.348 4.556 -0.000 0.000 0.301 396 H C 2.227 177.572 175.328 0.028 0.000 1.081 396 H CA 1.590 57.650 56.048 0.020 0.000 1.334 396 H CB 0.282 30.055 29.762 0.018 0.000 1.385 396 H HN 0.352 nan 8.280 nan 0.000 0.504 397 E N 0.706 120.845 120.200 -0.101 0.000 2.114 397 E HA -0.233 4.117 4.350 0.000 0.000 0.199 397 E C 2.256 178.835 176.600 -0.035 0.000 1.008 397 E CA 1.235 57.554 56.400 -0.135 0.000 0.810 397 E CB -0.199 29.455 29.700 -0.076 0.000 0.739 397 E HN 0.577 nan 8.360 nan 0.000 0.456 398 A N 1.114 123.944 122.820 0.016 0.000 1.877 398 A HA -0.159 4.161 4.320 0.000 0.000 0.216 398 A C 2.191 179.834 177.584 0.098 0.000 1.186 398 A CA 1.337 53.404 52.037 0.049 0.000 0.620 398 A CB -0.725 18.296 19.000 0.035 0.000 0.822 398 A HN 0.383 nan 8.150 nan 0.000 0.443 399 L N -0.697 120.587 121.223 0.102 0.000 2.079 399 L HA -0.207 4.133 4.340 0.000 0.000 0.210 399 L C 2.474 179.450 176.870 0.178 0.000 1.081 399 L CA 2.547 57.478 54.840 0.152 0.000 0.752 399 L CB -0.452 41.703 42.059 0.160 0.000 0.896 399 L HN 0.491 nan 8.230 nan 0.000 0.433 400 Q N -0.934 118.924 119.800 0.096 0.000 2.137 400 Q HA -0.182 4.158 4.340 0.000 0.000 0.198 400 Q C 1.881 177.916 176.000 0.059 0.000 0.960 400 Q CA 1.627 57.463 55.803 0.054 0.000 0.847 400 Q CB -0.096 28.598 28.738 -0.073 0.000 0.915 400 Q HN 0.609 nan 8.270 nan 0.000 0.448 401 D N -1.313 119.121 120.400 0.057 0.000 2.117 401 D HA -0.215 4.425 4.640 0.000 0.000 0.197 401 D C 1.608 177.963 176.300 0.090 0.000 0.987 401 D CA 1.142 55.175 54.000 0.056 0.000 0.829 401 D CB -0.220 40.610 40.800 0.050 0.000 0.961 401 D HN 0.398 nan 8.370 nan 0.000 0.460 402 Y N 1.038 121.360 120.300 0.036 0.000 2.097 402 Y HA -0.169 4.382 4.550 0.000 0.000 0.282 402 Y C 2.118 178.071 175.900 0.088 0.000 1.152 402 Y CA 1.834 59.967 58.100 0.055 0.000 1.136 402 Y CB 0.011 38.510 38.460 0.065 0.000 0.975 402 Y HN -0.059 nan 8.280 nan 0.000 0.498 403 E N 0.226 120.518 120.200 0.155 0.000 2.150 403 E HA -0.162 4.188 4.350 0.000 0.000 0.193 403 E C 2.359 178.981 176.600 0.036 0.000 0.985 403 E CA 0.977 57.452 56.400 0.125 0.000 0.814 403 E CB -0.588 29.218 29.700 0.177 0.000 0.752 403 E HN 0.598 nan 8.360 nan 0.000 0.466 404 A N 0.947 123.777 122.820 0.017 0.000 1.972 404 A HA -0.056 4.264 4.320 0.000 0.000 0.219 404 A C 2.383 179.938 177.584 -0.048 0.000 1.169 404 A CA 1.857 53.892 52.037 -0.004 0.000 0.635 404 A CB -0.713 18.288 19.000 0.003 0.000 0.810 404 A HN 0.328 nan 8.150 nan 0.000 0.446 405 G N -1.974 106.764 108.800 -0.103 0.000 2.437 405 G HA2 -0.017 3.943 3.960 0.000 0.000 0.212 405 G HA3 -0.017 3.943 3.960 0.000 0.000 0.212 405 G C 1.514 176.282 174.900 -0.220 0.000 1.174 405 G CA 0.511 45.527 45.100 -0.139 0.000 0.811 405 G HN 0.386 nan 8.290 nan 0.000 0.537 406 Q N 0.080 119.650 119.800 -0.383 0.000 2.398 406 Q HA 0.063 4.403 4.340 0.000 0.000 0.204 406 Q C 0.106 175.722 176.000 -0.641 0.000 0.932 406 Q CA 0.633 56.104 55.803 -0.553 0.000 0.916 406 Q CB 0.337 28.539 28.738 -0.894 0.000 1.024 406 Q HN 0.549 nan 8.270 nan 0.000 0.504 407 H N -0.333 118.652 119.070 -0.141 0.000 2.511 407 H HA 0.269 4.825 4.556 0.000 0.000 0.228 407 H C 0.767 176.072 175.328 -0.038 0.000 1.424 407 H CA -0.061 55.950 56.048 -0.061 0.000 1.321 407 H CB 0.265 30.012 29.762 -0.026 0.000 1.720 407 H HN 0.125 nan 8.280 nan 0.000 0.512 408 M N -0.056 119.553 119.600 0.015 0.000 2.492 408 M HA -0.073 4.407 4.480 0.000 0.000 0.262 408 M C 2.131 178.449 176.300 0.030 0.000 1.090 408 M CA 0.945 56.252 55.300 0.013 0.000 1.110 408 M CB 0.026 32.616 32.600 -0.017 0.000 1.407 408 M HN 0.294 nan 8.290 nan 0.000 0.470 409 E N 0.834 121.061 120.200 0.046 0.000 2.208 409 E HA -0.158 4.192 4.350 0.000 0.000 0.193 409 E C -0.234 176.400 176.600 0.057 0.000 0.988 409 E CA 1.232 57.662 56.400 0.049 0.000 0.828 409 E CB -0.157 29.578 29.700 0.057 0.000 0.763 409 E HN 0.304 nan 8.360 nan 0.000 0.478 410 D N 1.183 121.629 120.400 0.076 0.000 2.408 410 D HA 0.191 4.831 4.640 0.000 0.000 0.261 410 D C -1.992 174.341 176.300 0.054 0.000 1.190 410 D CA -2.488 51.545 54.000 0.055 0.000 0.910 410 D CB 1.653 42.478 40.800 0.040 0.000 1.097 410 D HN -0.161 nan 8.370 nan 0.000 0.522 411 P HA -0.014 nan 4.420 nan 0.000 0.234 411 P C 0.503 177.827 177.300 0.041 0.000 1.167 411 P CA 0.344 63.468 63.100 0.039 0.000 0.763 411 P CB 0.348 32.065 31.700 0.029 0.000 0.835 412 R N -0.721 119.801 120.500 0.037 0.000 2.546 412 R HA 0.247 4.588 4.340 0.000 0.000 0.320 412 R C 2.033 178.355 176.300 0.038 0.000 1.021 412 R CA -0.284 55.839 56.100 0.038 0.000 1.088 412 R CB 0.057 30.375 30.300 0.030 0.000 1.278 412 R HN 0.065 nan 8.270 nan 0.000 0.557 413 R N 1.258 121.779 120.500 0.035 0.000 2.075 413 R HA -0.045 4.295 4.340 0.000 0.000 0.232 413 R C 2.009 178.337 176.300 0.048 0.000 1.126 413 R CA 1.579 57.688 56.100 0.015 0.000 0.963 413 R CB -0.069 30.205 30.300 -0.044 0.000 0.858 413 R HN 0.200 nan 8.270 nan 0.000 0.435 414 A N 0.251 123.119 122.820 0.080 0.000 1.883 414 A HA -0.106 4.214 4.320 0.000 0.000 0.217 414 A C 2.345 179.988 177.584 0.099 0.000 1.186 414 A CA 1.824 53.928 52.037 0.112 0.000 0.624 414 A CB -1.382 17.703 19.000 0.142 0.000 0.822 414 A HN 0.578 nan 8.150 nan 0.000 0.444 415 G N -0.464 108.387 108.800 0.084 0.000 2.440 415 G HA2 -0.248 3.712 3.960 0.000 0.000 0.218 415 G HA3 -0.248 3.712 3.960 0.000 0.000 0.218 415 G C 1.669 176.598 174.900 0.048 0.000 1.154 415 G CA 1.132 46.270 45.100 0.063 0.000 0.767 415 G HN 0.586 nan 8.290 nan 0.000 0.552 416 K N -0.559 119.869 120.400 0.046 0.000 2.097 416 K HA -0.003 4.317 4.320 0.000 0.000 0.206 416 K C 2.627 179.264 176.600 0.062 0.000 1.049 416 K CA 1.067 57.379 56.287 0.041 0.000 0.933 416 K CB -0.175 32.344 32.500 0.032 0.000 0.717 416 K HN 0.197 nan 8.250 nan 0.000 0.442 417 M N 0.604 120.255 119.600 0.085 0.000 2.132 417 M HA -0.091 4.389 4.480 0.000 0.000 0.263 417 M C 2.162 178.530 176.300 0.113 0.000 1.065 417 M CA 1.490 56.869 55.300 0.132 0.000 1.122 417 M CB -0.777 31.896 32.600 0.122 0.000 1.365 417 M HN 0.138 nan 8.290 nan 0.000 0.411 418 L N -0.827 120.436 121.223 0.068 0.000 2.131 418 L HA -0.163 4.177 4.340 0.000 0.000 0.210 418 L C 2.350 179.234 176.870 0.023 0.000 1.092 418 L CA 0.873 55.730 54.840 0.030 0.000 0.759 418 L CB -0.567 41.482 42.059 -0.017 0.000 0.903 418 L HN 0.297 nan 8.230 nan 0.000 0.435 419 M N -0.524 119.091 119.600 0.025 0.000 2.630 419 M HA -0.094 4.387 4.480 0.000 0.000 0.254 419 M C 2.008 178.307 176.300 -0.001 0.000 1.092 419 M CA 1.438 56.743 55.300 0.008 0.000 1.087 419 M CB -0.364 32.239 32.600 0.005 0.000 1.453 419 M HN 0.378 nan 8.290 nan 0.000 0.509 420 T N -2.442 112.123 114.554 0.019 0.000 3.081 420 T HA 0.123 4.473 4.350 0.000 0.000 0.255 420 T C 1.545 176.252 174.700 0.013 0.000 1.113 420 T CA 0.159 62.246 62.100 -0.021 0.000 1.082 420 T CB -0.196 68.650 68.868 -0.037 0.000 0.939 420 T HN 0.344 nan 8.240 nan 0.000 0.506 421 L N 0.759 122.006 121.223 0.040 0.000 2.141 421 L HA 0.094 4.434 4.340 0.000 0.000 0.209 421 L C -0.456 176.421 176.870 0.012 0.000 1.094 421 L CA 0.922 55.786 54.840 0.040 0.000 0.763 421 L CB -1.473 40.605 42.059 0.031 0.000 0.908 421 L HN 0.237 nan 8.230 nan 0.000 0.437 422 P HA -0.194 nan 4.420 nan 0.000 0.216 422 P C 1.790 179.080 177.300 -0.016 0.000 1.153 422 P CA 1.017 64.111 63.100 -0.011 0.000 0.848 422 P CB 0.056 31.747 31.700 -0.015 0.000 0.787 423 L N -0.689 120.517 121.223 -0.028 0.000 2.079 423 L HA -0.138 4.202 4.340 0.000 0.000 0.210 423 L C 2.111 178.967 176.870 -0.023 0.000 1.081 423 L CA 1.700 56.517 54.840 -0.037 0.000 0.752 423 L CB -1.564 40.453 42.059 -0.070 0.000 0.896 423 L HN -0.120 nan 8.230 nan 0.000 0.433 424 L N -0.520 120.701 121.223 -0.004 0.000 2.083 424 L HA -0.167 4.173 4.340 0.000 0.000 0.209 424 L C 2.664 179.536 176.870 0.003 0.000 1.083 424 L CA 1.798 56.650 54.840 0.020 0.000 0.752 424 L CB -0.687 41.410 42.059 0.065 0.000 0.899 424 L HN 0.289 nan 8.230 nan 0.000 0.433 425 R N -0.454 120.044 120.500 -0.002 0.000 2.092 425 R HA -0.164 4.176 4.340 0.000 0.000 0.231 425 R C 2.364 178.654 176.300 -0.016 0.000 1.119 425 R CA 1.811 57.903 56.100 -0.013 0.000 0.970 425 R CB -0.579 29.715 30.300 -0.011 0.000 0.864 425 R HN 0.662 nan 8.270 nan 0.000 0.440 426 Q N -0.660 119.132 119.800 -0.014 0.000 2.030 426 Q HA -0.177 4.163 4.340 0.000 0.000 0.204 426 Q C 1.463 177.456 176.000 -0.012 0.000 0.986 426 Q CA 2.412 58.208 55.803 -0.013 0.000 0.843 426 Q CB -0.241 28.488 28.738 -0.016 0.000 0.904 426 Q HN 0.366 nan 8.270 nan 0.000 0.420 427 T N 0.444 114.990 114.554 -0.014 0.000 2.684 427 T HA -0.169 4.181 4.350 0.000 0.000 0.267 427 T C 1.973 176.663 174.700 -0.016 0.000 1.036 427 T CA 1.777 63.870 62.100 -0.012 0.000 1.148 427 T CB -0.331 68.531 68.868 -0.009 0.000 0.863 427 T HN 0.593 nan 8.240 nan 0.000 0.436 428 S N 0.667 116.347 115.700 -0.032 0.000 2.406 428 S HA -0.089 4.381 4.470 0.000 0.000 0.228 428 S C 2.149 176.709 174.600 -0.067 0.000 1.020 428 S CA 1.312 59.469 58.200 -0.071 0.000 0.965 428 S CB -0.876 62.262 63.200 -0.103 0.000 0.798 428 S HN 0.436 nan 8.310 nan 0.000 0.488 429 T N 2.401 116.934 114.554 -0.034 0.000 2.684 429 T HA -0.062 4.288 4.350 0.000 0.000 0.267 429 T C 1.803 176.516 174.700 0.023 0.000 1.036 429 T CA 1.494 63.590 62.100 -0.007 0.000 1.148 429 T CB -0.298 68.570 68.868 0.001 0.000 0.863 429 T HN 0.422 nan 8.240 nan 0.000 0.436 430 K N 0.814 121.226 120.400 0.020 0.000 2.009 430 K HA -0.089 4.231 4.320 0.000 0.000 0.210 430 K C 2.698 179.343 176.600 0.075 0.000 1.049 430 K CA 1.392 57.703 56.287 0.040 0.000 0.929 430 K CB -0.440 32.068 32.500 0.013 0.000 0.714 430 K HN 0.299 nan 8.250 nan 0.000 0.440 431 A N 0.888 123.738 122.820 0.050 0.000 1.883 431 A HA -0.159 4.161 4.320 0.000 0.000 0.217 431 A C 2.351 179.992 177.584 0.095 0.000 1.186 431 A CA 1.790 53.878 52.037 0.085 0.000 0.624 431 A CB -0.796 18.221 19.000 0.027 0.000 0.822 431 A HN 0.133 nan 8.150 nan 0.000 0.444 432 V N -0.231 119.678 119.914 -0.009 0.000 2.287 432 V HA -0.300 3.820 4.120 0.000 0.000 0.248 432 V C 2.769 178.975 176.094 0.185 0.000 1.053 432 V CA 2.456 64.745 62.300 -0.019 0.000 1.027 432 V CB -0.759 31.030 31.823 -0.057 0.000 0.646 432 V HN 0.712 nan 8.190 nan 0.000 0.447 433 Q N -0.291 119.633 119.800 0.207 0.000 2.124 433 Q HA -0.238 4.102 4.340 0.000 0.000 0.202 433 Q C 2.107 178.265 176.000 0.262 0.000 0.977 433 Q CA 2.148 58.107 55.803 0.260 0.000 0.850 433 Q CB -0.491 28.353 28.738 0.177 0.000 0.901 433 Q HN 0.812 nan 8.270 nan 0.000 0.429 434 H N -0.919 118.224 119.070 0.121 0.000 2.357 434 H HA -0.102 4.454 4.556 0.000 0.000 0.301 434 H C 1.449 176.834 175.328 0.095 0.000 1.082 434 H CA 1.693 57.800 56.048 0.098 0.000 1.342 434 H CB -0.626 29.186 29.762 0.083 0.000 1.389 434 H HN 0.359 nan 8.280 nan 0.000 0.511 435 F N 0.086 119.970 119.950 -0.110 0.000 2.085 435 F HA -0.355 4.172 4.527 -0.000 0.000 0.299 435 F C 1.552 177.152 175.800 -0.332 0.000 1.096 435 F CA 1.865 59.701 58.000 -0.274 0.000 1.227 435 F CB -0.585 38.191 39.000 -0.373 0.000 0.983 435 F HN 0.222 nan 8.300 nan 0.000 0.482 436 Y N -0.299 120.068 120.300 0.111 0.000 2.365 436 Y HA -0.011 4.539 4.550 -0.000 0.000 0.293 436 Y C 2.218 178.087 175.900 -0.051 0.000 1.119 436 Y CA 1.244 59.347 58.100 0.006 0.000 1.203 436 Y CB -1.243 37.286 38.460 0.115 0.000 1.026 436 Y HN 0.143 nan 8.280 nan 0.000 0.549 437 N N 0.557 119.309 118.700 0.087 0.000 2.084 437 N HA -0.138 4.602 4.740 0.000 0.000 0.190 437 N C 1.447 176.918 175.510 -0.065 0.000 1.030 437 N CA 1.641 54.711 53.050 0.033 0.000 0.849 437 N CB -0.275 38.257 38.487 0.075 0.000 1.012 437 N HN 0.425 nan 8.380 nan 0.000 0.423 438 I N -1.833 118.615 120.570 -0.205 0.000 3.875 438 I HA 0.278 4.448 4.170 0.000 0.000 0.329 438 I C -0.519 175.468 176.117 -0.218 0.000 1.295 438 I CA -0.176 60.992 61.300 -0.220 0.000 1.129 438 I CB 0.114 37.918 38.000 -0.326 0.000 1.008 438 I HN -0.108 nan 8.210 nan 0.000 0.413 439 K N 1.180 121.442 120.400 -0.230 0.000 3.162 439 K HA -0.111 4.209 4.320 0.000 0.000 0.268 439 K C 0.327 176.736 176.600 -0.319 0.000 1.062 439 K CA 0.273 56.430 56.287 -0.217 0.000 0.769 439 K CB -1.565 30.870 32.500 -0.108 0.000 1.274 439 K HN 0.505 nan 8.250 nan 0.000 0.478 440 L N -0.288 120.578 121.223 -0.594 0.000 2.592 440 L HA 0.016 4.356 4.340 0.000 0.000 0.227 440 L C 2.188 178.721 176.870 -0.562 0.000 1.127 440 L CA 0.261 54.767 54.840 -0.557 0.000 0.884 440 L CB -0.022 41.726 42.059 -0.518 0.000 1.065 440 L HN 0.383 nan 8.230 nan 0.000 0.457 441 E N 0.852 120.688 120.200 -0.608 0.000 2.106 441 E HA 0.015 4.365 4.350 0.000 0.000 0.192 441 E C 1.155 177.742 176.600 -0.023 0.000 0.984 441 E CA 0.776 57.109 56.400 -0.111 0.000 0.806 441 E CB 0.215 30.000 29.700 0.142 0.000 0.750 441 E HN 0.348 nan 8.360 nan 0.000 0.458 442 G N 0.189 108.952 108.800 -0.063 0.000 2.725 442 G HA2 -0.318 3.642 3.960 0.000 0.000 0.220 442 G HA3 -0.318 3.642 3.960 0.000 0.000 0.220 442 G C 0.196 175.094 174.900 -0.003 0.000 1.357 442 G CA 0.028 45.108 45.100 -0.034 0.000 0.866 442 G HN 0.221 nan 8.290 nan 0.000 0.548 443 K N -0.998 119.399 120.400 -0.006 0.000 2.097 443 K HA 0.140 4.460 4.320 0.000 0.000 0.205 443 K C 1.214 177.823 176.600 0.015 0.000 1.050 443 K CA 1.501 57.790 56.287 0.003 0.000 0.938 443 K CB -0.111 32.387 32.500 -0.004 0.000 0.718 443 K HN 0.364 nan 8.250 nan 0.000 0.442 444 V N 3.513 123.435 119.914 0.012 0.000 2.407 444 V HA 0.158 4.278 4.120 0.000 0.000 0.278 444 V C -2.331 173.788 176.094 0.042 0.000 1.037 444 V CA -2.131 60.181 62.300 0.020 0.000 0.900 444 V CB 0.932 32.754 31.823 -0.002 0.000 0.983 444 V HN 0.079 nan 8.190 nan 0.000 0.459 445 P HA 0.184 nan 4.420 nan 0.000 0.266 445 P C 0.847 178.210 177.300 0.106 0.000 1.195 445 P CA 0.107 63.282 63.100 0.125 0.000 0.768 445 P CB 0.495 32.285 31.700 0.150 0.000 0.838 446 M N 1.019 120.692 119.600 0.123 0.000 2.296 446 M HA -0.162 4.318 4.480 0.000 0.000 0.265 446 M C 1.836 178.185 176.300 0.083 0.000 1.064 446 M CA 1.375 56.650 55.300 -0.042 0.000 1.109 446 M CB -0.761 31.771 32.600 -0.113 0.000 1.396 446 M HN 0.559 nan 8.290 nan 0.000 0.430 447 H N 1.177 120.382 119.070 0.225 0.000 2.362 447 H HA -0.196 4.359 4.556 -0.000 0.000 0.294 447 H C 1.816 177.244 175.328 0.167 0.000 1.113 447 H CA 2.079 58.288 56.048 0.268 0.000 1.253 447 H CB 0.104 29.968 29.762 0.170 0.000 1.363 447 H HN 0.249 nan 8.280 nan 0.000 0.494 448 K N -0.919 119.547 120.400 0.110 0.000 2.155 448 K HA -0.051 4.269 4.320 0.000 0.000 0.203 448 K C 1.946 178.522 176.600 -0.041 0.000 1.052 448 K CA 1.017 57.315 56.287 0.018 0.000 0.948 448 K CB 0.136 32.663 32.500 0.045 0.000 0.728 448 K HN 0.158 nan 8.250 nan 0.000 0.448 449 L N -0.419 120.744 121.223 -0.099 0.000 2.109 449 L HA -0.064 4.276 4.340 0.000 0.000 0.207 449 L C 1.869 178.647 176.870 -0.153 0.000 1.086 449 L CA 1.498 56.234 54.840 -0.173 0.000 0.760 449 L CB -0.487 41.393 42.059 -0.298 0.000 0.910 449 L HN 0.032 nan 8.230 nan 0.000 0.437 450 F N -0.507 119.390 119.950 -0.087 0.000 2.134 450 F HA -0.197 4.330 4.527 -0.000 0.000 0.299 450 F C 2.298 178.042 175.800 -0.094 0.000 1.097 450 F CA 1.205 59.158 58.000 -0.079 0.000 1.264 450 F CB -0.823 38.136 39.000 -0.068 0.000 1.001 450 F HN -0.048 nan 8.300 nan 0.000 0.479 451 L N -0.404 120.842 121.223 0.038 0.000 2.027 451 L HA -0.199 4.141 4.340 0.000 0.000 0.206 451 L C 2.550 179.413 176.870 -0.011 0.000 1.074 451 L CA 1.480 56.297 54.840 -0.039 0.000 0.745 451 L CB -0.665 41.319 42.059 -0.126 0.000 0.898 451 L HN 0.155 nan 8.230 nan 0.000 0.433 452 E N 0.197 120.387 120.200 -0.016 0.000 2.086 452 E HA -0.304 4.046 4.350 0.000 0.000 0.200 452 E C 2.230 178.829 176.600 -0.002 0.000 1.012 452 E CA 1.893 58.284 56.400 -0.014 0.000 0.812 452 E CB -0.060 29.622 29.700 -0.029 0.000 0.743 452 E HN 0.451 nan 8.360 nan 0.000 0.453 453 M N -0.162 119.444 119.600 0.011 0.000 2.160 453 M HA -0.072 4.408 4.480 0.000 0.000 0.264 453 M C 2.400 178.724 176.300 0.040 0.000 1.073 453 M CA 0.895 56.210 55.300 0.025 0.000 1.142 453 M CB 0.034 32.655 32.600 0.034 0.000 1.358 453 M HN 0.141 nan 8.290 nan 0.000 0.422 454 L N -0.611 120.647 121.223 0.058 0.000 2.109 454 L HA -0.076 4.265 4.340 0.000 0.000 0.207 454 L C 1.134 178.014 176.870 0.017 0.000 1.086 454 L CA 0.614 55.484 54.840 0.050 0.000 0.760 454 L CB -0.411 41.685 42.059 0.063 0.000 0.910 454 L HN 0.262 nan 8.230 nan 0.000 0.437 455 E N 0.000 120.204 120.200 0.006 0.000 2.725 455 E HA 0.000 4.350 4.350 0.000 0.000 0.291 455 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 455 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 455 E HN 0.000 nan 8.360 nan 0.000 0.440