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 2p7z_1_A 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 FYNIKLE 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 0.000 175.560 175.510 0.083 0.000 1.280 235 N CA 0.000 53.109 53.050 0.098 0.000 0.885 235 N CB 0.000 38.569 38.487 0.137 0.000 1.341 236 K N 3.099 123.530 120.400 0.052 0.000 2.044 236 K HA -0.024 4.296 4.320 -0.000 0.000 0.210 236 K C 1.614 178.249 176.600 0.057 0.000 1.049 236 K CA 1.845 58.157 56.287 0.042 0.000 0.927 236 K CB -0.265 32.240 32.500 0.008 0.000 0.713 236 K HN 0.627 nan 8.250 nan 0.000 0.443 237 I N 0.036 120.634 120.570 0.046 0.000 2.194 237 I HA -0.270 3.900 4.170 -0.000 0.000 0.246 237 I C 2.162 178.322 176.117 0.072 0.000 1.093 237 I CA 1.028 62.364 61.300 0.060 0.000 1.355 237 I CB -0.548 37.473 38.000 0.035 0.000 1.046 237 I HN -0.042 nan 8.210 nan 0.000 0.413 238 V N -0.303 119.639 119.914 0.047 0.000 2.287 238 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 238 V C 2.517 178.623 176.094 0.019 0.000 1.053 238 V CA 2.215 64.514 62.300 -0.001 0.000 1.027 238 V CB -0.901 30.908 31.823 -0.023 0.000 0.646 238 V HN 0.408 nan 8.190 nan 0.000 0.447 239 S N -1.134 114.602 115.700 0.060 0.000 2.370 239 S HA -0.286 4.184 4.470 -0.000 0.000 0.226 239 S C 1.975 176.615 174.600 0.067 0.000 1.033 239 S CA 2.012 60.249 58.200 0.061 0.000 1.011 239 S CB -0.475 62.768 63.200 0.073 0.000 0.852 239 S HN 0.777 nan 8.310 nan 0.000 0.457 240 H N 1.471 120.530 119.070 -0.018 0.000 2.321 240 H HA 0.076 4.632 4.556 -0.000 0.000 0.300 240 H C 1.880 177.181 175.328 -0.045 0.000 1.087 240 H CA 1.523 57.551 56.048 -0.034 0.000 1.319 240 H CB -0.446 29.297 29.762 -0.030 0.000 1.379 240 H HN 0.262 nan 8.280 nan 0.000 0.501 241 L N -0.426 120.778 121.223 -0.032 0.000 2.083 241 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 241 L C 2.571 179.409 176.870 -0.054 0.000 1.083 241 L CA 0.910 55.716 54.840 -0.056 0.000 0.752 241 L CB -0.461 41.590 42.059 -0.014 0.000 0.899 241 L HN 0.306 nan 8.230 nan 0.000 0.433 242 L N -0.206 120.985 121.223 -0.053 0.000 2.042 242 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 242 L C 2.533 179.369 176.870 -0.056 0.000 1.076 242 L CA 1.454 56.267 54.840 -0.045 0.000 0.749 242 L CB -0.397 41.648 42.059 -0.023 0.000 0.893 242 L HN 0.273 nan 8.230 nan 0.000 0.432 243 V N -3.935 115.925 119.914 -0.090 0.000 2.871 243 V HA 0.059 4.179 4.120 -0.000 0.000 0.256 243 V C 2.092 178.076 176.094 -0.182 0.000 1.082 243 V CA 1.189 63.422 62.300 -0.111 0.000 1.105 243 V CB -0.701 31.064 31.823 -0.097 0.000 0.713 243 V HN 0.296 nan 8.190 nan 0.000 0.473 244 A N 0.243 122.909 122.820 -0.257 0.000 2.251 244 A HA 0.192 4.512 4.320 -0.000 0.000 0.209 244 A C 1.108 178.701 177.584 0.016 0.000 1.187 244 A CA 0.210 52.070 52.037 -0.294 0.000 0.823 244 A CB -0.477 18.227 19.000 -0.492 0.000 0.846 244 A HN 0.598 nan 8.150 nan 0.000 0.486 245 E N 1.798 122.002 120.200 0.006 0.000 2.415 245 E HA 0.264 4.614 4.350 -0.000 0.000 0.260 245 E C -2.439 174.152 176.600 -0.015 0.000 1.016 245 E CA -1.645 54.753 56.400 -0.003 0.000 0.924 245 E CB 0.155 29.840 29.700 -0.025 0.000 0.961 245 E HN 0.206 nan 8.360 nan 0.000 0.459 246 P HA 0.011 nan 4.420 nan 0.000 0.268 246 P C -0.659 176.625 177.300 -0.026 0.000 1.205 246 P CA 0.010 63.096 63.100 -0.022 0.000 0.771 246 P CB 0.535 32.202 31.700 -0.055 0.000 0.858 247 E N 1.886 122.079 120.200 -0.011 0.000 2.408 247 E HA 0.048 4.398 4.350 -0.000 0.000 0.259 247 E C 0.141 176.717 176.600 -0.041 0.000 1.110 247 E CA -0.018 56.372 56.400 -0.017 0.000 0.929 247 E CB 0.490 30.190 29.700 -0.000 0.000 0.971 247 E HN 0.340 nan 8.360 nan 0.000 0.438 248 K N 1.118 121.476 120.400 -0.070 0.000 2.436 248 K HA 0.159 4.479 4.320 -0.000 0.000 0.275 248 K C 0.137 176.636 176.600 -0.168 0.000 0.999 248 K CA 0.246 56.450 56.287 -0.138 0.000 0.980 248 K CB 0.419 32.792 32.500 -0.211 0.000 0.919 248 K HN 0.332 nan 8.250 nan 0.000 0.484 249 I N 2.921 123.392 120.570 -0.165 0.000 2.493 249 I HA 0.211 4.381 4.170 -0.000 0.000 0.298 249 I C -0.639 175.384 176.117 -0.157 0.000 0.998 249 I CA -0.922 60.318 61.300 -0.100 0.000 1.137 249 I CB 1.115 39.102 38.000 -0.022 0.000 1.310 249 I HN 0.466 nan 8.210 nan 0.000 0.445 250 Y N 3.099 123.411 120.300 0.019 0.000 2.352 250 Y HA 0.348 4.898 4.550 -0.000 0.000 0.326 250 Y C 1.027 176.930 175.900 0.006 0.000 1.166 250 Y CA -0.260 57.853 58.100 0.021 0.000 1.182 250 Y CB 1.814 40.285 38.460 0.017 0.000 1.216 250 Y HN 0.653 nan 8.280 nan 0.000 0.474 251 A N 2.500 125.428 122.820 0.181 0.000 2.030 251 A HA 0.042 4.362 4.320 -0.000 0.000 0.215 251 A C 0.911 178.492 177.584 -0.005 0.000 1.164 251 A CA 0.194 52.251 52.037 0.034 0.000 0.697 251 A CB -0.535 18.441 19.000 -0.039 0.000 0.827 251 A HN 0.958 nan 8.150 nan 0.000 0.457 252 M N 0.118 119.752 119.600 0.057 0.000 2.787 252 M HA -0.106 4.374 4.480 -0.000 0.000 0.176 252 M C -2.321 173.954 176.300 -0.041 0.000 1.139 252 M CA 0.132 55.437 55.300 0.008 0.000 0.681 252 M CB -1.408 31.191 32.600 -0.001 0.000 1.180 252 M HN 0.300 nan 8.290 nan 0.000 0.788 253 P HA 0.013 nan 4.420 nan 0.000 0.268 253 P C -0.280 177.002 177.300 -0.029 0.000 1.204 253 P CA 0.096 63.145 63.100 -0.086 0.000 0.768 253 P CB 0.533 32.224 31.700 -0.015 0.000 0.842 254 D N 4.901 125.278 120.400 -0.038 0.000 2.451 254 D HA -0.027 4.613 4.640 -0.000 0.000 0.254 254 D C -0.964 175.334 176.300 -0.003 0.000 1.204 254 D CA -1.321 52.666 54.000 -0.021 0.000 0.896 254 D CB 0.732 41.518 40.800 -0.024 0.000 1.136 254 D HN 0.269 nan 8.370 nan 0.000 0.499 255 P HA -0.091 nan 4.420 nan 0.000 0.229 255 P C 1.042 178.345 177.300 0.005 0.000 1.160 255 P CA 0.819 63.923 63.100 0.007 0.000 0.777 255 P CB 0.124 31.826 31.700 0.003 0.000 0.814 256 T N -3.393 111.161 114.554 -0.000 0.000 3.067 256 T HA 0.099 4.449 4.350 -0.000 0.000 0.257 256 T C 0.906 175.606 174.700 0.000 0.000 1.105 256 T CA -0.017 62.082 62.100 -0.001 0.000 1.104 256 T CB -0.774 68.092 68.868 -0.004 0.000 0.925 256 T HN -0.191 nan 8.240 nan 0.000 0.498 257 V N 3.986 123.900 119.914 0.000 0.000 2.530 257 V HA 0.312 4.432 4.120 -0.000 0.000 0.282 257 V C -2.127 173.972 176.094 0.008 0.000 1.048 257 V CA -1.866 60.434 62.300 0.001 0.000 0.997 257 V CB 0.869 32.690 31.823 -0.004 0.000 0.987 257 V HN 0.288 nan 8.190 nan 0.000 0.477 258 P HA 0.138 nan 4.420 nan 0.000 0.271 258 P C -0.626 176.684 177.300 0.017 0.000 1.218 258 P CA -0.349 62.758 63.100 0.011 0.000 0.780 258 P CB 0.397 32.102 31.700 0.008 0.000 0.901 259 D N 0.925 121.338 120.400 0.022 0.000 2.389 259 D HA 0.266 4.906 4.640 -0.000 0.000 0.247 259 D C 0.401 176.715 176.300 0.024 0.000 1.128 259 D CA 0.776 54.794 54.000 0.031 0.000 0.884 259 D CB 0.459 41.279 40.800 0.033 0.000 1.194 259 D HN 0.413 nan 8.370 nan 0.000 0.441 260 S N 0.253 115.969 115.700 0.027 0.000 2.661 260 S HA 0.167 4.637 4.470 -0.000 0.000 0.268 260 S C 0.420 175.035 174.600 0.025 0.000 1.162 260 S CA -0.772 57.440 58.200 0.021 0.000 0.817 260 S CB 1.447 64.654 63.200 0.012 0.000 1.141 260 S HN 0.364 nan 8.310 nan 0.000 0.477 261 D N 0.470 120.882 120.400 0.020 0.000 2.269 261 D HA -0.024 4.616 4.640 -0.000 0.000 0.208 261 D C 1.586 177.892 176.300 0.010 0.000 0.963 261 D CA 0.669 54.682 54.000 0.021 0.000 0.864 261 D CB -0.335 40.479 40.800 0.023 0.000 0.936 261 D HN 0.560 nan 8.370 nan 0.000 0.505 262 I N 0.364 120.936 120.570 0.002 0.000 2.500 262 I HA -0.140 4.030 4.170 -0.000 0.000 0.252 262 I C 2.681 178.789 176.117 -0.016 0.000 1.142 262 I CA 0.541 61.834 61.300 -0.011 0.000 1.451 262 I CB -0.154 37.839 38.000 -0.013 0.000 1.093 262 I HN -0.050 nan 8.210 nan 0.000 0.430 263 K N 1.593 121.991 120.400 -0.003 0.000 2.057 263 K HA -0.153 4.167 4.320 -0.000 0.000 0.206 263 K C 2.231 178.823 176.600 -0.014 0.000 1.050 263 K CA 1.380 57.663 56.287 -0.008 0.000 0.935 263 K CB -0.039 32.469 32.500 0.014 0.000 0.715 263 K HN 0.243 nan 8.250 nan 0.000 0.439 264 A N 1.576 124.415 122.820 0.032 0.000 1.865 264 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 264 A C 2.123 179.691 177.584 -0.028 0.000 1.191 264 A CA 1.450 53.532 52.037 0.076 0.000 0.623 264 A CB -0.739 18.327 19.000 0.109 0.000 0.826 264 A HN 0.325 nan 8.150 nan 0.000 0.444 265 L N -0.774 120.428 121.223 -0.034 0.000 2.131 265 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 265 L C 2.720 179.544 176.870 -0.076 0.000 1.092 265 L CA 1.700 56.504 54.840 -0.061 0.000 0.759 265 L CB -0.968 41.058 42.059 -0.056 0.000 0.903 265 L HN 0.365 nan 8.230 nan 0.000 0.435 266 T N -1.261 113.248 114.554 -0.075 0.000 2.770 266 T HA -0.137 4.213 4.350 -0.000 0.000 0.263 266 T C 1.944 176.572 174.700 -0.121 0.000 1.039 266 T CA 1.753 63.805 62.100 -0.080 0.000 1.142 266 T CB -0.205 68.624 68.868 -0.065 0.000 0.868 266 T HN 0.316 nan 8.240 nan 0.000 0.435 267 T N 2.742 117.186 114.554 -0.183 0.000 2.635 267 T HA -0.042 4.308 4.350 -0.000 0.000 0.267 267 T C 1.979 176.501 174.700 -0.297 0.000 1.040 267 T CA 1.138 63.048 62.100 -0.316 0.000 1.156 267 T CB -0.560 67.934 68.868 -0.624 0.000 0.863 267 T HN 0.229 nan 8.240 nan 0.000 0.430 268 L N 0.176 121.239 121.223 -0.267 0.000 2.093 268 L HA -0.068 4.272 4.340 -0.000 0.000 0.208 268 L C 2.896 179.707 176.870 -0.099 0.000 1.085 268 L CA 0.759 55.477 54.840 -0.203 0.000 0.755 268 L CB -0.641 41.287 42.059 -0.219 0.000 0.904 268 L HN 0.362 nan 8.230 nan 0.000 0.435 269 C N -0.255 119.001 119.300 -0.073 0.000 2.422 269 C HA -0.176 4.284 4.460 -0.000 0.000 0.279 269 C C 2.461 177.436 174.990 -0.025 0.000 1.305 269 C CA 1.289 60.295 59.018 -0.019 0.000 1.757 269 C CB -0.666 27.061 27.740 -0.021 0.000 1.962 269 C HN 0.573 nan 8.230 nan 0.000 0.499 270 D N -0.361 120.006 120.400 -0.054 0.000 2.240 270 D HA -0.060 4.580 4.640 -0.000 0.000 0.206 270 D C 1.918 178.197 176.300 -0.034 0.000 0.963 270 D CA 0.362 54.335 54.000 -0.044 0.000 0.863 270 D CB -0.074 40.691 40.800 -0.057 0.000 0.973 270 D HN 0.247 nan 8.370 nan 0.000 0.501 271 L N 0.618 121.813 121.223 -0.047 0.000 2.027 271 L HA 0.067 4.407 4.340 -0.000 0.000 0.206 271 L C 2.109 178.986 176.870 0.011 0.000 1.074 271 L CA 2.112 56.941 54.840 -0.019 0.000 0.745 271 L CB -1.046 40.998 42.059 -0.026 0.000 0.898 271 L HN 0.048 nan 8.230 nan 0.000 0.433 272 A N -0.730 122.102 122.820 0.020 0.000 1.902 272 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 272 A C 1.965 179.565 177.584 0.027 0.000 1.181 272 A CA 1.839 53.906 52.037 0.050 0.000 0.623 272 A CB -0.940 18.109 19.000 0.081 0.000 0.818 272 A HN 0.539 nan 8.150 nan 0.000 0.443 273 D N -0.369 120.033 120.400 0.004 0.000 2.116 273 D HA -0.158 4.482 4.640 -0.000 0.000 0.193 273 D C 2.172 178.468 176.300 -0.006 0.000 0.998 273 D CA 1.424 55.414 54.000 -0.016 0.000 0.836 273 D CB -0.310 40.478 40.800 -0.020 0.000 0.951 273 D HN 0.492 nan 8.370 nan 0.000 0.449 274 R N 0.356 120.857 120.500 0.002 0.000 2.115 274 R HA 0.006 4.346 4.340 -0.000 0.000 0.226 274 R C 2.154 178.463 176.300 0.015 0.000 1.100 274 R CA 0.696 56.802 56.100 0.009 0.000 0.980 274 R CB -0.045 30.262 30.300 0.012 0.000 0.875 274 R HN 0.330 nan 8.270 nan 0.000 0.445 275 E N 0.821 121.032 120.200 0.018 0.000 2.107 275 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 275 E C 2.029 178.642 176.600 0.022 0.000 0.982 275 E CA 0.778 57.188 56.400 0.016 0.000 0.809 275 E CB -0.006 29.710 29.700 0.026 0.000 0.756 275 E HN 0.261 nan 8.360 nan 0.000 0.459 276 L N 0.559 121.800 121.223 0.030 0.000 2.012 276 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 276 L C 2.515 179.405 176.870 0.034 0.000 1.073 276 L CA 0.844 55.704 54.840 0.033 0.000 0.748 276 L CB -0.479 41.573 42.059 -0.011 0.000 0.891 276 L HN 0.058 nan 8.230 nan 0.000 0.431 277 V N -0.594 119.333 119.914 0.022 0.000 2.324 277 V HA -0.282 3.838 4.120 -0.000 0.000 0.250 277 V C 2.379 178.505 176.094 0.053 0.000 1.060 277 V CA 1.700 64.018 62.300 0.030 0.000 1.042 277 V CB -0.239 31.596 31.823 0.021 0.000 0.650 277 V HN 0.220 nan 8.190 nan 0.000 0.450 278 V N -0.527 119.417 119.914 0.050 0.000 2.515 278 V HA -0.192 3.928 4.120 -0.000 0.000 0.250 278 V C 2.091 178.252 176.094 0.111 0.000 1.058 278 V CA 1.802 64.142 62.300 0.068 0.000 1.064 278 V CB -0.366 31.477 31.823 0.034 0.000 0.675 278 V HN 0.461 nan 8.190 nan 0.000 0.461 279 I N -0.385 120.238 120.570 0.089 0.000 2.361 279 I HA -0.238 3.932 4.170 -0.000 0.000 0.251 279 I C 2.190 178.472 176.117 0.275 0.000 1.133 279 I CA 1.626 63.018 61.300 0.154 0.000 1.413 279 I CB -0.208 37.840 38.000 0.081 0.000 1.073 279 I HN 0.261 nan 8.210 nan 0.000 0.424 280 I N 0.489 121.156 120.570 0.163 0.000 2.202 280 I HA -0.187 3.983 4.170 -0.000 0.000 0.242 280 I C 2.653 178.840 176.117 0.117 0.000 1.091 280 I CA 1.585 62.963 61.300 0.130 0.000 1.368 280 I CB -0.903 37.154 38.000 0.096 0.000 1.058 280 I HN 0.235 nan 8.210 nan 0.000 0.410 281 G N -0.031 108.845 108.800 0.127 0.000 2.448 281 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.219 281 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.219 281 G C 1.419 176.413 174.900 0.158 0.000 1.127 281 G CA 0.363 45.526 45.100 0.105 0.000 0.766 281 G HN 0.573 nan 8.290 nan 0.000 0.552 282 W N 1.469 122.781 121.300 0.020 0.000 2.453 282 W HA 0.306 4.966 4.660 0.000 0.000 0.289 282 W C 2.489 178.978 176.519 -0.049 0.000 1.215 282 W CA 1.354 58.727 57.345 0.045 0.000 1.297 282 W CB -0.057 29.387 29.460 -0.026 0.000 1.113 282 W HN 0.179 nan 8.180 nan 0.000 0.551 283 A N 1.050 123.706 122.820 -0.273 0.000 1.940 283 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 283 A C 1.871 179.083 177.584 -0.619 0.000 1.176 283 A CA 1.972 53.496 52.037 -0.855 0.000 0.631 283 A CB -0.707 17.800 19.000 -0.822 0.000 0.814 283 A HN 0.403 nan 8.150 nan 0.000 0.446 284 K N -1.000 119.269 120.400 -0.218 0.000 2.360 284 K HA -0.104 4.216 4.320 -0.000 0.000 0.201 284 K C 1.527 178.014 176.600 -0.190 0.000 1.046 284 K CA 1.071 57.322 56.287 -0.061 0.000 0.945 284 K CB -0.176 32.261 32.500 -0.106 0.000 0.750 284 K HN 0.587 nan 8.250 nan 0.000 0.464 285 H N 0.090 119.043 119.070 -0.195 0.000 2.544 285 H HA 0.126 4.682 4.556 -0.000 0.000 0.269 285 H C 0.429 175.681 175.328 -0.127 0.000 0.970 285 H CA 0.309 56.269 56.048 -0.146 0.000 1.219 285 H CB 0.154 29.760 29.762 -0.259 0.000 1.421 285 H HN 0.072 nan 8.280 nan 0.000 0.555 286 I N 4.992 125.430 120.570 -0.221 0.000 2.517 286 I HA 0.012 4.182 4.170 -0.000 0.000 0.285 286 I C -1.811 174.306 176.117 -0.001 0.000 1.106 286 I CA -1.581 59.607 61.300 -0.187 0.000 1.402 286 I CB 0.718 38.471 38.000 -0.411 0.000 1.399 286 I HN -0.125 nan 8.210 nan 0.000 0.535 287 P HA -0.049 nan 4.420 nan 0.000 0.261 287 P C 0.838 178.158 177.300 0.034 0.000 1.183 287 P CA 0.789 63.899 63.100 0.016 0.000 0.761 287 P CB 0.802 32.489 31.700 -0.022 0.000 0.785 288 G N 3.285 112.104 108.800 0.030 0.000 2.284 288 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.247 288 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.247 288 G C 0.675 175.594 174.900 0.032 0.000 1.012 288 G CA 0.285 45.398 45.100 0.022 0.000 0.618 288 G HN 0.475 nan 8.290 nan 0.000 0.521 289 F N 3.135 123.045 119.950 -0.067 0.000 2.069 289 F HA -0.063 4.464 4.527 -0.000 0.000 0.298 289 F C 2.800 178.563 175.800 -0.061 0.000 1.113 289 F CA 2.857 60.813 58.000 -0.073 0.000 1.214 289 F CB -0.369 38.562 39.000 -0.116 0.000 0.978 289 F HN 0.471 nan 8.300 nan 0.000 0.474 290 S N -1.554 114.126 115.700 -0.033 0.000 2.603 290 S HA -0.102 4.368 4.470 -0.000 0.000 0.229 290 S C 1.642 176.156 174.600 -0.142 0.000 0.972 290 S CA 0.844 58.973 58.200 -0.119 0.000 0.935 290 S CB -1.338 61.856 63.200 -0.010 0.000 0.769 290 S HN 0.582 nan 8.310 nan 0.000 0.536 291 T N -0.532 113.944 114.554 -0.131 0.000 3.086 291 T HA 0.385 4.735 4.350 -0.000 0.000 0.250 291 T C 0.485 175.106 174.700 -0.131 0.000 1.074 291 T CA -0.479 61.559 62.100 -0.102 0.000 0.988 291 T CB -0.452 68.379 68.868 -0.062 0.000 0.988 291 T HN 0.338 nan 8.240 nan 0.000 0.530 292 L N 2.700 123.793 121.223 -0.216 0.000 2.456 292 L HA 0.435 4.774 4.340 -0.000 0.000 0.257 292 L C 1.091 177.848 176.870 -0.188 0.000 1.162 292 L CA -0.971 53.742 54.840 -0.212 0.000 0.808 292 L CB 0.808 42.676 42.059 -0.319 0.000 1.136 292 L HN 0.320 nan 8.230 nan 0.000 0.466 293 S N 0.453 116.073 115.700 -0.134 0.000 2.589 293 S HA 0.062 4.532 4.470 -0.000 0.000 0.265 293 S C 1.106 175.633 174.600 -0.122 0.000 1.342 293 S CA -0.713 57.426 58.200 -0.101 0.000 1.005 293 S CB 0.768 63.930 63.200 -0.065 0.000 0.909 293 S HN 0.506 nan 8.310 nan 0.000 0.555 294 L N 1.417 122.588 121.223 -0.088 0.000 2.012 294 L HA -0.104 4.236 4.340 -0.000 0.000 0.210 294 L C 2.933 179.769 176.870 -0.058 0.000 1.073 294 L CA 2.485 57.280 54.840 -0.076 0.000 0.748 294 L CB -2.227 39.804 42.059 -0.047 0.000 0.891 294 L HN 1.012 nan 8.230 nan 0.000 0.431 295 A N -0.311 122.485 122.820 -0.041 0.000 1.873 295 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 295 A C 1.964 179.541 177.584 -0.011 0.000 1.193 295 A CA 2.128 54.153 52.037 -0.019 0.000 0.629 295 A CB -0.720 18.273 19.000 -0.012 0.000 0.826 295 A HN 0.415 nan 8.150 nan 0.000 0.447 296 D N -0.763 119.617 120.400 -0.034 0.000 2.178 296 D HA -0.125 4.515 4.640 -0.000 0.000 0.201 296 D C 2.216 178.485 176.300 -0.051 0.000 0.980 296 D CA 1.272 55.253 54.000 -0.031 0.000 0.842 296 D CB -0.294 40.471 40.800 -0.060 0.000 0.948 296 D HN 0.644 nan 8.370 nan 0.000 0.472 297 Q N -0.646 119.073 119.800 -0.135 0.000 2.079 297 Q HA -0.029 4.311 4.340 -0.000 0.000 0.200 297 Q C 2.280 178.346 176.000 0.110 0.000 0.974 297 Q CA 0.759 56.461 55.803 -0.170 0.000 0.840 297 Q CB 0.006 28.550 28.738 -0.324 0.000 0.898 297 Q HN 0.322 nan 8.270 nan 0.000 0.430 298 M N -0.071 119.567 119.600 0.065 0.000 2.086 298 M HA -0.169 4.311 4.480 -0.000 0.000 0.261 298 M C 2.320 178.693 176.300 0.122 0.000 1.067 298 M CA 1.213 56.568 55.300 0.092 0.000 1.116 298 M CB -0.227 32.399 32.600 0.042 0.000 1.348 298 M HN 0.122 nan 8.290 nan 0.000 0.407 299 S N 1.111 116.876 115.700 0.109 0.000 2.365 299 S HA -0.149 4.321 4.470 -0.000 0.000 0.225 299 S C 1.865 176.570 174.600 0.175 0.000 1.039 299 S CA 1.254 59.541 58.200 0.144 0.000 1.033 299 S CB -0.527 62.757 63.200 0.140 0.000 0.887 299 S HN 0.386 nan 8.310 nan 0.000 0.447 300 L N 0.740 122.074 121.223 0.186 0.000 1.994 300 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 300 L C 2.379 179.388 176.870 0.232 0.000 1.071 300 L CA 1.250 56.220 54.840 0.216 0.000 0.745 300 L CB -0.700 41.539 42.059 0.300 0.000 0.892 300 L HN 0.284 nan 8.230 nan 0.000 0.431 301 L N -0.549 120.832 121.223 0.262 0.000 2.046 301 L HA -0.255 4.085 4.340 -0.000 0.000 0.208 301 L C 2.685 179.743 176.870 0.314 0.000 1.077 301 L CA 1.278 56.271 54.840 0.256 0.000 0.747 301 L CB -0.416 41.780 42.059 0.228 0.000 0.896 301 L HN 0.342 nan 8.230 nan 0.000 0.432 302 Q N -0.778 119.179 119.800 0.261 0.000 2.291 302 Q HA -0.162 4.178 4.340 -0.000 0.000 0.206 302 Q C 2.026 178.298 176.000 0.452 0.000 0.976 302 Q CA 1.547 57.530 55.803 0.299 0.000 0.875 302 Q CB 0.190 29.035 28.738 0.177 0.000 0.927 302 Q HN 0.376 nan 8.270 nan 0.000 0.450 303 S N -1.208 114.679 115.700 0.312 0.000 2.483 303 S HA 0.200 4.670 4.470 -0.000 0.000 0.221 303 S C 1.326 175.995 174.600 0.116 0.000 1.030 303 S CA 0.432 58.759 58.200 0.212 0.000 0.925 303 S CB 0.607 63.898 63.200 0.152 0.000 0.795 303 S HN 0.465 nan 8.310 nan 0.000 0.511 304 A N 1.211 124.121 122.820 0.150 0.000 2.343 304 A HA 0.168 4.488 4.320 -0.000 0.000 0.223 304 A C 1.699 179.299 177.584 0.027 0.000 1.214 304 A CA -0.235 51.836 52.037 0.055 0.000 0.900 304 A CB -0.560 18.495 19.000 0.091 0.000 0.942 304 A HN 0.738 nan 8.150 nan 0.000 0.507 305 W N -0.528 120.784 121.300 0.020 0.000 2.304 305 W HA -0.314 4.346 4.660 -0.000 0.000 0.315 305 W C 1.462 177.960 176.519 -0.036 0.000 1.233 305 W CA 1.866 59.205 57.345 -0.009 0.000 1.261 305 W CB -1.252 28.194 29.460 -0.024 0.000 1.150 305 W HN 0.346 nan 8.180 nan 0.000 0.494 306 M N 1.793 120.789 119.600 -1.007 0.000 2.117 306 M HA -0.129 4.351 4.480 -0.000 0.000 0.262 306 M C 2.180 178.269 176.300 -0.352 0.000 1.065 306 M CA 2.093 56.875 55.300 -0.864 0.000 1.114 306 M CB -0.834 31.056 32.600 -1.185 0.000 1.361 306 M HN 0.079 nan 8.290 nan 0.000 0.408 307 E N -0.301 119.737 120.200 -0.269 0.000 2.085 307 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 307 E C 2.020 178.579 176.600 -0.068 0.000 0.994 307 E CA 1.756 58.082 56.400 -0.123 0.000 0.801 307 E CB -0.323 29.329 29.700 -0.079 0.000 0.743 307 E HN 0.572 nan 8.360 nan 0.000 0.453 308 I N 0.862 121.394 120.570 -0.063 0.000 2.252 308 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 308 I C 2.373 178.461 176.117 -0.048 0.000 1.102 308 I CA 0.873 62.134 61.300 -0.064 0.000 1.385 308 I CB -0.197 37.767 38.000 -0.060 0.000 1.064 308 I HN 0.127 nan 8.210 nan 0.000 0.414 309 L N 0.399 121.610 121.223 -0.019 0.000 2.046 309 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 309 L C 2.529 179.416 176.870 0.029 0.000 1.077 309 L CA 1.557 56.409 54.840 0.020 0.000 0.747 309 L CB -0.383 41.714 42.059 0.062 0.000 0.896 309 L HN 0.247 nan 8.230 nan 0.000 0.432 310 I N -0.594 119.978 120.570 0.005 0.000 2.315 310 I HA -0.300 3.870 4.170 -0.000 0.000 0.248 310 I C 2.423 178.566 176.117 0.042 0.000 1.117 310 I CA 1.055 62.369 61.300 0.024 0.000 1.404 310 I CB -0.082 37.920 38.000 0.004 0.000 1.071 310 I HN 0.263 nan 8.210 nan 0.000 0.419 311 L N 0.426 121.686 121.223 0.062 0.000 2.201 311 L HA -0.122 4.218 4.340 -0.000 0.000 0.212 311 L C 2.433 179.423 176.870 0.199 0.000 1.105 311 L CA 1.344 56.266 54.840 0.138 0.000 0.775 311 L CB -0.649 41.486 42.059 0.127 0.000 0.913 311 L HN 0.301 nan 8.230 nan 0.000 0.440 312 G N -1.007 107.877 108.800 0.139 0.000 2.394 312 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.214 312 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.214 312 G C 1.587 176.467 174.900 -0.034 0.000 1.176 312 G CA 0.756 45.922 45.100 0.109 0.000 0.786 312 G HN 0.249 nan 8.290 nan 0.000 0.533 313 V N 0.639 120.509 119.914 -0.074 0.000 2.490 313 V HA -0.144 3.976 4.120 -0.000 0.000 0.250 313 V C 2.864 178.828 176.094 -0.217 0.000 1.061 313 V CA 2.002 64.164 62.300 -0.231 0.000 1.064 313 V CB -0.230 31.339 31.823 -0.423 0.000 0.670 313 V HN 0.170 nan 8.190 nan 0.000 0.461 314 V N -0.457 119.396 119.914 -0.103 0.000 2.270 314 V HA -0.254 3.866 4.120 -0.000 0.000 0.245 314 V C 2.245 178.282 176.094 -0.095 0.000 1.043 314 V CA 2.673 64.944 62.300 -0.048 0.000 1.014 314 V CB -0.989 30.886 31.823 0.086 0.000 0.645 314 V HN 0.751 nan 8.190 nan 0.000 0.447 315 Y N 1.149 121.270 120.300 -0.298 0.000 2.224 315 Y HA -0.196 4.354 4.550 -0.000 0.000 0.289 315 Y C 2.677 178.358 175.900 -0.363 0.000 1.146 315 Y CA 1.608 59.413 58.100 -0.492 0.000 1.182 315 Y CB -0.095 37.644 38.460 -1.203 0.000 0.983 315 Y HN 0.089 nan 8.280 nan 0.000 0.524 316 R N -0.741 119.577 120.500 -0.303 0.000 2.237 316 R HA -0.068 4.272 4.340 -0.000 0.000 0.219 316 R C 1.767 177.948 176.300 -0.198 0.000 1.080 316 R CA 1.242 57.188 56.100 -0.258 0.000 0.995 316 R CB -0.182 30.006 30.300 -0.187 0.000 0.875 316 R HN 0.238 nan 8.270 nan 0.000 0.462 317 S N 0.572 116.154 115.700 -0.195 0.000 2.535 317 S HA 0.155 4.625 4.470 -0.000 0.000 0.214 317 S C 1.701 176.327 174.600 0.045 0.000 0.980 317 S CA -0.149 58.007 58.200 -0.073 0.000 0.907 317 S CB 0.219 63.321 63.200 -0.163 0.000 0.790 317 S HN 0.184 nan 8.310 nan 0.000 0.510 318 L N 2.062 123.219 121.223 -0.109 0.000 2.129 318 L HA -0.125 4.215 4.340 -0.000 0.000 0.212 318 L C 1.921 178.748 176.870 -0.072 0.000 1.087 318 L CA 1.301 56.078 54.840 -0.106 0.000 0.757 318 L CB -0.646 41.274 42.059 -0.233 0.000 0.896 318 L HN 0.383 nan 8.230 nan 0.000 0.434 319 S N -1.680 113.968 115.700 -0.088 0.000 2.602 319 S HA 0.316 4.786 4.470 -0.000 0.000 0.246 319 S C -0.095 174.247 174.600 -0.430 0.000 1.009 319 S CA -0.646 57.411 58.200 -0.239 0.000 1.052 319 S CB -0.376 62.624 63.200 -0.333 0.000 0.778 319 S HN 0.101 nan 8.310 nan 0.000 0.455 320 F N 0.715 120.605 119.950 -0.100 0.000 2.664 320 F HA 0.581 5.108 4.527 -0.000 0.000 0.329 320 F C 0.168 175.929 175.800 -0.065 0.000 1.090 320 F CA -1.029 56.923 58.000 -0.080 0.000 0.978 320 F CB 1.404 40.350 39.000 -0.089 0.000 1.378 320 F HN 0.012 nan 8.300 nan 0.000 0.495 321 E N 0.733 121.034 120.200 0.168 0.000 2.218 321 E HA 0.227 4.577 4.350 -0.000 0.000 0.263 321 E C -1.418 175.218 176.600 0.060 0.000 0.879 321 E CA -0.449 55.996 56.400 0.074 0.000 0.762 321 E CB 1.527 31.248 29.700 0.034 0.000 1.166 321 E HN 0.568 nan 8.360 nan 0.000 0.415 322 D N 1.897 122.316 120.400 0.032 0.000 2.911 322 D HA -0.194 4.446 4.640 -0.000 0.000 0.227 322 D C -0.555 175.744 176.300 -0.003 0.000 1.164 322 D CA 1.381 55.387 54.000 0.011 0.000 0.782 322 D CB -0.764 40.042 40.800 0.010 0.000 1.094 322 D HN 0.530 nan 8.370 nan 0.000 0.425 323 E N -0.463 119.730 120.200 -0.011 0.000 2.272 323 E HA 0.540 4.890 4.350 -0.000 0.000 0.269 323 E C -0.230 176.263 176.600 -0.180 0.000 0.877 323 E CA -0.731 55.617 56.400 -0.086 0.000 0.755 323 E CB 1.991 31.633 29.700 -0.097 0.000 1.192 323 E HN 0.012 nan 8.360 nan 0.000 0.422 324 L N 2.724 123.819 121.223 -0.213 0.000 2.287 324 L HA 0.381 4.721 4.340 -0.000 0.000 0.287 324 L C -0.394 176.214 176.870 -0.436 0.000 1.022 324 L CA -0.964 53.678 54.840 -0.330 0.000 0.814 324 L CB 1.512 43.384 42.059 -0.311 0.000 1.217 324 L HN 0.309 nan 8.230 nan 0.000 0.420 325 V N 4.334 123.939 119.914 -0.516 0.000 2.221 325 V HA 0.029 4.149 4.120 -0.000 0.000 0.258 325 V C 0.575 176.467 176.094 -0.336 0.000 1.179 325 V CA -0.171 61.862 62.300 -0.444 0.000 1.022 325 V CB -0.345 31.162 31.823 -0.526 0.000 1.228 325 V HN 0.638 nan 8.190 nan 0.000 0.487 326 Y N 2.390 122.654 120.300 -0.061 0.000 2.274 326 Y HA 0.161 4.711 4.550 -0.000 0.000 0.290 326 Y C 1.342 177.249 175.900 0.010 0.000 1.145 326 Y CA 1.230 59.342 58.100 0.019 0.000 1.203 326 Y CB 0.213 38.758 38.460 0.143 0.000 0.984 326 Y HN 0.651 nan 8.280 nan 0.000 0.533 327 A N -1.410 121.483 122.820 0.122 0.000 2.601 327 A HA 0.319 4.639 4.320 -0.000 0.000 0.291 327 A C -0.030 177.567 177.584 0.023 0.000 1.075 327 A CA -0.413 51.654 52.037 0.049 0.000 0.671 327 A CB 0.224 19.293 19.000 0.115 0.000 1.277 327 A HN 0.002 nan 8.150 nan 0.000 0.417 328 D N 0.597 120.983 120.400 -0.023 0.000 2.178 328 D HA -0.130 4.510 4.640 -0.000 0.000 0.201 328 D C 0.586 176.963 176.300 0.129 0.000 0.980 328 D CA 1.976 55.996 54.000 0.033 0.000 0.842 328 D CB 0.046 40.869 40.800 0.039 0.000 0.948 328 D HN 0.705 nan 8.370 nan 0.000 0.472 329 D N -1.559 118.977 120.400 0.226 0.000 2.358 329 D HA -0.084 4.556 4.640 -0.000 0.000 0.224 329 D C -0.280 176.188 176.300 0.280 0.000 1.123 329 D CA -0.437 53.707 54.000 0.240 0.000 0.833 329 D CB -0.704 40.265 40.800 0.282 0.000 0.946 329 D HN 0.233 nan 8.370 nan 0.000 0.505 330 Y N 0.586 120.921 120.300 0.059 0.000 2.517 330 Y HA 0.319 4.869 4.550 -0.000 0.000 0.328 330 Y C -1.209 174.724 175.900 0.055 0.000 1.130 330 Y CA -0.752 57.383 58.100 0.058 0.000 1.280 330 Y CB 0.389 38.895 38.460 0.076 0.000 1.101 330 Y HN -0.182 nan 8.280 nan 0.000 0.610 331 I N 4.943 125.407 120.570 -0.177 0.000 2.307 331 I HA 0.326 4.495 4.170 -0.000 0.000 0.289 331 I C -0.299 175.659 176.117 -0.265 0.000 1.021 331 I CA -0.297 60.865 61.300 -0.229 0.000 1.224 331 I CB 1.135 38.972 38.000 -0.272 0.000 1.376 331 I HN 0.412 nan 8.210 nan 0.000 0.470 332 M N 6.178 125.666 119.600 -0.187 0.000 2.108 332 M HA 0.205 4.685 4.480 -0.000 0.000 0.354 332 M C -0.351 175.895 176.300 -0.090 0.000 1.229 332 M CA -0.609 54.602 55.300 -0.148 0.000 1.081 332 M CB 0.780 33.372 32.600 -0.014 0.000 1.606 332 M HN 0.523 nan 8.290 nan 0.000 0.467 333 D N 0.853 121.202 120.400 -0.084 0.000 2.529 333 D HA 0.114 4.754 4.640 -0.000 0.000 0.273 333 D C 0.716 177.001 176.300 -0.025 0.000 1.197 333 D CA -0.609 53.362 54.000 -0.048 0.000 1.070 333 D CB 0.556 41.332 40.800 -0.040 0.000 1.134 333 D HN 0.656 nan 8.370 nan 0.000 0.590 334 E N -0.716 119.476 120.200 -0.013 0.000 2.085 334 E HA -0.255 4.095 4.350 -0.000 0.000 0.194 334 E C 0.988 177.586 176.600 -0.003 0.000 0.994 334 E CA 1.460 57.859 56.400 -0.003 0.000 0.801 334 E CB -0.012 29.688 29.700 -0.001 0.000 0.743 334 E HN 0.400 nan 8.360 nan 0.000 0.453 335 D N 0.292 120.687 120.400 -0.008 0.000 2.097 335 D HA -0.178 4.462 4.640 -0.000 0.000 0.195 335 D C 2.034 178.330 176.300 -0.007 0.000 0.989 335 D CA 1.143 55.139 54.000 -0.006 0.000 0.827 335 D CB -0.237 40.558 40.800 -0.008 0.000 0.966 335 D HN 0.359 nan 8.370 nan 0.000 0.456 336 Q N 0.269 120.056 119.800 -0.021 0.000 2.167 336 Q HA -0.054 4.285 4.340 -0.000 0.000 0.202 336 Q C 2.293 178.290 176.000 -0.004 0.000 0.970 336 Q CA 1.016 56.803 55.803 -0.027 0.000 0.855 336 Q CB 0.061 28.750 28.738 -0.081 0.000 0.911 336 Q HN 0.092 nan 8.270 nan 0.000 0.438 337 S N 0.714 116.417 115.700 0.004 0.000 2.383 337 S HA -0.113 4.357 4.470 -0.000 0.000 0.227 337 S C 1.648 176.267 174.600 0.033 0.000 1.026 337 S CA 1.045 59.263 58.200 0.029 0.000 0.981 337 S CB -0.019 63.203 63.200 0.037 0.000 0.818 337 S HN 0.289 nan 8.310 nan 0.000 0.472 338 K N 1.040 121.453 120.400 0.021 0.000 2.057 338 K HA 0.090 4.410 4.320 -0.000 0.000 0.206 338 K C 2.052 178.667 176.600 0.024 0.000 1.050 338 K CA 0.688 56.988 56.287 0.021 0.000 0.935 338 K CB -0.325 32.182 32.500 0.013 0.000 0.715 338 K HN 0.216 nan 8.250 nan 0.000 0.439 339 L N 0.793 122.028 121.223 0.020 0.000 2.191 339 L HA -0.078 4.262 4.340 -0.000 0.000 0.212 339 L C 1.870 178.758 176.870 0.031 0.000 1.103 339 L CA 1.481 56.334 54.840 0.022 0.000 0.769 339 L CB -0.524 41.545 42.059 0.017 0.000 0.908 339 L HN 0.116 nan 8.230 nan 0.000 0.438 340 A N -0.915 121.927 122.820 0.037 0.000 2.195 340 A HA 0.290 4.610 4.320 -0.000 0.000 0.210 340 A C 1.494 179.118 177.584 0.067 0.000 1.165 340 A CA 0.686 52.751 52.037 0.046 0.000 0.806 340 A CB -0.361 18.666 19.000 0.045 0.000 0.847 340 A HN 0.615 nan 8.150 nan 0.000 0.482 341 G N -0.743 108.098 108.800 0.069 0.000 2.256 341 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.272 341 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.272 341 G C 0.226 175.214 174.900 0.147 0.000 1.076 341 G CA 0.468 45.624 45.100 0.093 0.000 0.882 341 G HN 0.641 nan 8.290 nan 0.000 0.497 342 L N -1.022 120.267 121.223 0.110 0.000 3.333 342 L HA 0.292 4.632 4.340 -0.000 0.000 0.299 342 L C 2.132 179.050 176.870 0.080 0.000 1.256 342 L CA -0.375 54.542 54.840 0.129 0.000 1.037 342 L CB 0.254 42.388 42.059 0.124 0.000 1.423 342 L HN 0.257 nan 8.230 nan 0.000 0.605 343 L N 0.581 121.834 121.223 0.050 0.000 1.989 343 L HA -0.202 4.138 4.340 -0.000 0.000 0.211 343 L C 1.970 178.856 176.870 0.027 0.000 1.071 343 L CA 2.163 57.023 54.840 0.033 0.000 0.749 343 L CB -0.280 41.790 42.059 0.019 0.000 0.890 343 L HN 0.238 nan 8.230 nan 0.000 0.431 344 D N -0.572 119.836 120.400 0.014 0.000 2.117 344 D HA -0.208 4.432 4.640 -0.000 0.000 0.197 344 D C 2.374 178.686 176.300 0.021 0.000 0.987 344 D CA 1.512 55.514 54.000 0.004 0.000 0.829 344 D CB -0.248 40.539 40.800 -0.021 0.000 0.961 344 D HN 0.388 nan 8.370 nan 0.000 0.460 345 L N 0.688 121.937 121.223 0.043 0.000 2.027 345 L HA -0.166 4.174 4.340 -0.000 0.000 0.206 345 L C 1.905 178.823 176.870 0.079 0.000 1.074 345 L CA 1.058 55.943 54.840 0.073 0.000 0.745 345 L CB -0.097 42.043 42.059 0.136 0.000 0.898 345 L HN -0.043 nan 8.230 nan 0.000 0.433 346 N N 0.214 118.967 118.700 0.088 0.000 2.244 346 N HA -0.162 4.578 4.740 -0.000 0.000 0.183 346 N C 1.463 177.001 175.510 0.046 0.000 1.016 346 N CA 1.199 54.302 53.050 0.088 0.000 0.866 346 N CB -0.427 38.121 38.487 0.102 0.000 0.980 346 N HN 0.409 nan 8.380 nan 0.000 0.430 347 N N 0.114 118.834 118.700 0.032 0.000 2.309 347 N HA -0.033 4.707 4.740 -0.000 0.000 0.182 347 N C 1.482 176.998 175.510 0.010 0.000 1.018 347 N CA 0.735 53.794 53.050 0.016 0.000 0.876 347 N CB 0.064 38.557 38.487 0.010 0.000 0.972 347 N HN 0.215 nan 8.380 nan 0.000 0.434 348 A N 0.867 123.697 122.820 0.016 0.000 1.970 348 A HA 0.013 4.333 4.320 -0.000 0.000 0.216 348 A C 2.007 179.597 177.584 0.010 0.000 1.170 348 A CA 0.655 52.698 52.037 0.009 0.000 0.645 348 A CB -0.302 18.706 19.000 0.014 0.000 0.816 348 A HN 0.171 nan 8.150 nan 0.000 0.447 349 I N -0.372 120.211 120.570 0.023 0.000 2.439 349 I HA -0.180 3.990 4.170 -0.000 0.000 0.251 349 I C 2.047 178.167 176.117 0.004 0.000 1.139 349 I CA 0.811 62.122 61.300 0.020 0.000 1.438 349 I CB -0.148 37.870 38.000 0.029 0.000 1.085 349 I HN 0.268 nan 8.210 nan 0.000 0.427 350 L N 0.177 121.400 121.223 0.000 0.000 2.291 350 L HA -0.168 4.172 4.340 -0.000 0.000 0.214 350 L C 2.562 179.426 176.870 -0.010 0.000 1.120 350 L CA 0.860 55.696 54.840 -0.007 0.000 0.799 350 L CB -0.370 41.686 42.059 -0.005 0.000 0.925 350 L HN 0.352 nan 8.230 nan 0.000 0.446 351 Q N 0.478 120.269 119.800 -0.015 0.000 2.123 351 Q HA -0.175 4.165 4.340 -0.000 0.000 0.199 351 Q C 2.309 178.275 176.000 -0.057 0.000 0.966 351 Q CA 1.219 57.003 55.803 -0.032 0.000 0.845 351 Q CB 0.072 28.791 28.738 -0.031 0.000 0.907 351 Q HN 0.495 nan 8.270 nan 0.000 0.439 352 L N -0.170 121.026 121.223 -0.046 0.000 1.994 352 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 352 L C 2.414 179.258 176.870 -0.044 0.000 1.071 352 L CA 0.953 55.745 54.840 -0.080 0.000 0.745 352 L CB -0.387 41.682 42.059 0.015 0.000 0.892 352 L HN 0.146 nan 8.230 nan 0.000 0.431 353 V N 0.060 120.000 119.914 0.043 0.000 2.332 353 V HA -0.358 3.762 4.120 -0.000 0.000 0.248 353 V C 2.545 178.666 176.094 0.045 0.000 1.055 353 V CA 2.056 64.407 62.300 0.085 0.000 1.038 353 V CB -0.631 31.212 31.823 0.032 0.000 0.651 353 V HN 0.467 nan 8.190 nan 0.000 0.450 354 K N 0.363 120.761 120.400 -0.003 0.000 2.032 354 K HA -0.278 4.042 4.320 -0.000 0.000 0.209 354 K C 2.329 178.910 176.600 -0.031 0.000 1.048 354 K CA 2.087 58.366 56.287 -0.014 0.000 0.927 354 K CB -0.201 32.285 32.500 -0.024 0.000 0.712 354 K HN 0.399 nan 8.250 nan 0.000 0.441 355 K N -0.494 119.849 120.400 -0.095 0.000 2.026 355 K HA -0.178 4.142 4.320 -0.000 0.000 0.208 355 K C 2.048 178.586 176.600 -0.104 0.000 1.048 355 K CA 1.582 57.779 56.287 -0.150 0.000 0.929 355 K CB -0.174 32.155 32.500 -0.285 0.000 0.713 355 K HN 0.156 nan 8.250 nan 0.000 0.439 356 Y N 1.240 121.544 120.300 0.006 0.000 2.293 356 Y HA -0.120 4.430 4.550 -0.000 0.000 0.291 356 Y C 2.051 177.953 175.900 0.004 0.000 1.137 356 Y CA 1.114 59.224 58.100 0.016 0.000 1.202 356 Y CB -0.093 38.387 38.460 0.033 0.000 0.990 356 Y HN 0.056 nan 8.280 nan 0.000 0.537 357 K N -0.855 119.626 120.400 0.136 0.000 2.057 357 K HA -0.149 4.171 4.320 -0.000 0.000 0.206 357 K C 2.496 179.125 176.600 0.049 0.000 1.050 357 K CA 1.392 57.717 56.287 0.064 0.000 0.935 357 K CB -0.384 32.133 32.500 0.027 0.000 0.715 357 K HN 0.059 nan 8.250 nan 0.000 0.439 358 S N 0.835 116.556 115.700 0.036 0.000 2.370 358 S HA -0.088 4.382 4.470 -0.000 0.000 0.226 358 S C 1.779 176.399 174.600 0.033 0.000 1.033 358 S CA 1.274 59.486 58.200 0.021 0.000 1.011 358 S CB -0.049 63.151 63.200 -0.000 0.000 0.852 358 S HN 0.217 nan 8.310 nan 0.000 0.457 359 M N 0.292 119.927 119.600 0.058 0.000 2.595 359 M HA 0.157 4.637 4.480 -0.000 0.000 0.248 359 M C 0.093 176.437 176.300 0.073 0.000 1.119 359 M CA 0.472 55.812 55.300 0.066 0.000 1.079 359 M CB -0.050 32.615 32.600 0.109 0.000 1.472 359 M HN 0.065 nan 8.290 nan 0.000 0.501 360 K N 1.448 121.897 120.400 0.082 0.000 3.150 360 K HA -0.158 4.162 4.320 -0.000 0.000 0.267 360 K C -0.495 176.165 176.600 0.101 0.000 1.028 360 K CA -0.078 56.256 56.287 0.078 0.000 0.753 360 K CB -1.942 30.601 32.500 0.072 0.000 1.288 360 K HN 0.242 nan 8.250 nan 0.000 0.473 361 L N 2.075 123.375 121.223 0.127 0.000 2.660 361 L HA -0.062 4.278 4.340 -0.000 0.000 0.272 361 L C 0.547 177.505 176.870 0.147 0.000 1.194 361 L CA 1.088 55.999 54.840 0.119 0.000 0.945 361 L CB 0.231 42.315 42.059 0.042 0.000 1.212 361 L HN 0.118 nan 8.230 nan 0.000 0.490 362 E N 4.161 124.453 120.200 0.154 0.000 2.345 362 E HA 0.072 4.422 4.350 -0.000 0.000 0.259 362 E C 0.514 177.207 176.600 0.155 0.000 1.117 362 E CA -0.511 55.998 56.400 0.182 0.000 0.913 362 E CB 0.865 30.696 29.700 0.218 0.000 1.057 362 E HN 0.544 nan 8.360 nan 0.000 0.432 363 K N 1.129 121.622 120.400 0.155 0.000 2.147 363 K HA -0.220 4.100 4.320 -0.000 0.000 0.205 363 K C 1.319 177.877 176.600 -0.069 0.000 1.049 363 K CA 1.472 57.758 56.287 -0.002 0.000 0.936 363 K CB 0.156 32.699 32.500 0.071 0.000 0.722 363 K HN 0.362 nan 8.250 nan 0.000 0.446 364 E N 0.729 120.869 120.200 -0.100 0.000 2.077 364 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 364 E C 1.657 178.042 176.600 -0.359 0.000 0.989 364 E CA 1.533 57.758 56.400 -0.292 0.000 0.800 364 E CB 0.076 29.436 29.700 -0.567 0.000 0.746 364 E HN 0.385 nan 8.360 nan 0.000 0.452 365 E N -0.446 119.598 120.200 -0.260 0.000 2.152 365 E HA -0.137 4.213 4.350 -0.000 0.000 0.192 365 E C 1.742 178.263 176.600 -0.132 0.000 0.983 365 E CA 0.647 56.946 56.400 -0.168 0.000 0.818 365 E CB -0.185 29.494 29.700 -0.035 0.000 0.758 365 E HN 0.236 nan 8.360 nan 0.000 0.467 366 F N 2.043 121.811 119.950 -0.303 0.000 2.075 366 F HA -0.226 4.301 4.527 -0.000 0.000 0.297 366 F C 2.195 177.809 175.800 -0.310 0.000 1.113 366 F CA 1.605 59.368 58.000 -0.396 0.000 1.218 366 F CB -0.701 37.847 39.000 -0.752 0.000 0.984 366 F HN -0.077 nan 8.300 nan 0.000 0.472 367 V N -1.884 117.621 119.914 -0.681 0.000 2.490 367 V HA -0.204 3.916 4.120 -0.000 0.000 0.250 367 V C 1.979 177.883 176.094 -0.317 0.000 1.061 367 V CA 2.391 64.303 62.300 -0.645 0.000 1.064 367 V CB -1.762 29.874 31.823 -0.313 0.000 0.670 367 V HN 0.481 nan 8.190 nan 0.000 0.461 368 T N 0.797 115.209 114.554 -0.237 0.000 2.851 368 T HA 0.067 4.417 4.350 -0.000 0.000 0.262 368 T C 1.826 176.472 174.700 -0.090 0.000 1.043 368 T CA 1.503 63.529 62.100 -0.123 0.000 1.140 368 T CB -0.321 68.479 68.868 -0.113 0.000 0.872 368 T HN 0.320 nan 8.240 nan 0.000 0.446 369 L N 1.440 122.592 121.223 -0.119 0.000 2.131 369 L HA 0.049 4.389 4.340 -0.000 0.000 0.210 369 L C 2.299 179.124 176.870 -0.075 0.000 1.092 369 L CA 1.613 56.415 54.840 -0.065 0.000 0.759 369 L CB -0.680 41.352 42.059 -0.045 0.000 0.903 369 L HN 0.169 nan 8.230 nan 0.000 0.435 370 K N -1.051 119.240 120.400 -0.181 0.000 2.057 370 K HA -0.113 4.207 4.320 -0.000 0.000 0.206 370 K C 2.067 178.717 176.600 0.083 0.000 1.050 370 K CA 1.165 57.358 56.287 -0.157 0.000 0.935 370 K CB -0.053 32.158 32.500 -0.481 0.000 0.715 370 K HN 0.282 nan 8.250 nan 0.000 0.439 371 A N 1.216 124.117 122.820 0.135 0.000 1.902 371 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 371 A C 2.072 179.683 177.584 0.045 0.000 1.181 371 A CA 1.443 53.550 52.037 0.117 0.000 0.623 371 A CB -0.592 18.410 19.000 0.003 0.000 0.818 371 A HN 0.333 nan 8.150 nan 0.000 0.443 372 I N -0.243 120.344 120.570 0.027 0.000 2.226 372 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 372 I C 2.967 179.102 176.117 0.029 0.000 1.100 372 I CA 1.005 62.320 61.300 0.025 0.000 1.374 372 I CB -0.363 37.647 38.000 0.017 0.000 1.057 372 I HN 0.363 nan 8.210 nan 0.000 0.413 373 A N 0.734 123.571 122.820 0.029 0.000 1.940 373 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 373 A C 2.251 179.862 177.584 0.045 0.000 1.176 373 A CA 1.757 53.811 52.037 0.029 0.000 0.631 373 A CB -0.741 18.270 19.000 0.019 0.000 0.814 373 A HN 0.424 nan 8.150 nan 0.000 0.446 374 L N -0.488 120.776 121.223 0.068 0.000 2.027 374 L HA 0.056 4.396 4.340 -0.000 0.000 0.206 374 L C 2.576 179.497 176.870 0.084 0.000 1.074 374 L CA 2.277 57.167 54.840 0.084 0.000 0.745 374 L CB -0.847 41.259 42.059 0.078 0.000 0.898 374 L HN 0.284 nan 8.230 nan 0.000 0.433 375 A N -0.664 122.196 122.820 0.067 0.000 1.969 375 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 375 A C 1.895 179.516 177.584 0.062 0.000 1.169 375 A CA 1.587 53.671 52.037 0.078 0.000 0.635 375 A CB -0.756 18.281 19.000 0.062 0.000 0.810 375 A HN 0.586 nan 8.150 nan 0.000 0.445 376 N N -0.263 118.464 118.700 0.044 0.000 2.279 376 N HA 0.015 4.755 4.740 -0.000 0.000 0.226 376 N C 1.189 176.717 175.510 0.030 0.000 1.126 376 N CA 0.712 53.779 53.050 0.028 0.000 0.846 376 N CB -0.132 38.360 38.487 0.008 0.000 1.050 376 N HN 0.368 nan 8.380 nan 0.000 0.502 377 S N -0.662 115.066 115.700 0.048 0.000 2.500 377 S HA -0.101 4.369 4.470 -0.000 0.000 0.239 377 S C 0.107 174.732 174.600 0.040 0.000 0.989 377 S CA 0.368 58.596 58.200 0.047 0.000 0.951 377 S CB -0.149 63.096 63.200 0.076 0.000 0.759 377 S HN 0.312 nan 8.310 nan 0.000 0.523 378 D N 1.172 121.592 120.400 0.034 0.000 2.716 378 D HA -0.131 4.509 4.640 -0.000 0.000 0.239 378 D C -0.100 176.212 176.300 0.020 0.000 1.125 378 D CA 1.006 55.019 54.000 0.020 0.000 0.681 378 D CB -1.680 39.125 40.800 0.009 0.000 1.070 378 D HN 0.555 nan 8.370 nan 0.000 0.432 379 S N -0.957 114.765 115.700 0.038 0.000 2.593 379 S HA 0.327 4.797 4.470 -0.000 0.000 0.269 379 S C 1.585 176.161 174.600 -0.041 0.000 1.334 379 S CA -0.247 57.976 58.200 0.038 0.000 1.015 379 S CB 0.957 64.215 63.200 0.098 0.000 0.912 379 S HN 0.248 nan 8.310 nan 0.000 0.541 380 M N 1.636 121.134 119.600 -0.170 0.000 2.492 380 M HA 0.112 4.592 4.480 -0.000 0.000 0.255 380 M C 0.204 176.276 176.300 -0.379 0.000 1.139 380 M CA 0.539 55.646 55.300 -0.321 0.000 1.096 380 M CB -0.052 32.260 32.600 -0.481 0.000 1.360 380 M HN 0.743 nan 8.290 nan 0.000 0.480 381 H N -0.193 118.895 119.070 0.030 0.000 2.524 381 H HA 0.274 4.830 4.556 -0.000 0.000 0.299 381 H C -0.230 175.110 175.328 0.020 0.000 1.074 381 H CA -0.472 55.590 56.048 0.024 0.000 1.115 381 H CB 0.168 29.946 29.762 0.028 0.000 1.522 381 H HN 0.059 nan 8.280 nan 0.000 0.543 382 I N 1.632 122.247 120.570 0.076 0.000 2.575 382 I HA -0.029 4.141 4.170 -0.000 0.000 0.285 382 I C 1.203 177.343 176.117 0.038 0.000 1.085 382 I CA 0.369 61.702 61.300 0.054 0.000 1.403 382 I CB 1.061 39.082 38.000 0.035 0.000 1.409 382 I HN 0.473 nan 8.210 nan 0.000 0.557 383 E N 2.654 122.869 120.200 0.026 0.000 2.065 383 E HA -0.059 4.291 4.350 -0.000 0.000 0.191 383 E C 0.002 176.605 176.600 0.005 0.000 0.960 383 E CA 0.408 56.817 56.400 0.015 0.000 0.824 383 E CB 0.218 29.922 29.700 0.007 0.000 0.793 383 E HN 0.489 nan 8.360 nan 0.000 0.459 384 D N 1.314 121.713 120.400 -0.002 0.000 2.500 384 D HA 0.074 4.714 4.640 -0.000 0.000 0.219 384 D C 0.825 177.125 176.300 0.000 0.000 1.137 384 D CA -0.116 53.881 54.000 -0.005 0.000 0.946 384 D CB 1.153 41.944 40.800 -0.016 0.000 1.022 384 D HN -0.152 nan 8.370 nan 0.000 0.518 385 V N 3.251 123.167 119.914 0.004 0.000 2.490 385 V HA -0.190 3.930 4.120 -0.000 0.000 0.250 385 V C 2.315 178.414 176.094 0.008 0.000 1.061 385 V CA 1.289 63.594 62.300 0.008 0.000 1.064 385 V CB -0.208 31.619 31.823 0.006 0.000 0.670 385 V HN 0.483 nan 8.190 nan 0.000 0.461 386 E N 0.602 120.805 120.200 0.005 0.000 2.051 386 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 386 E C 2.430 179.034 176.600 0.006 0.000 0.991 386 E CA 1.549 57.953 56.400 0.006 0.000 0.799 386 E CB -0.427 29.275 29.700 0.003 0.000 0.748 386 E HN 0.588 nan 8.360 nan 0.000 0.449 387 A N 1.165 123.985 122.820 0.001 0.000 1.902 387 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 387 A C 2.616 180.205 177.584 0.009 0.000 1.181 387 A CA 1.434 53.470 52.037 -0.002 0.000 0.623 387 A CB -0.680 18.310 19.000 -0.018 0.000 0.818 387 A HN 0.125 nan 8.150 nan 0.000 0.443 388 V N 0.056 119.979 119.914 0.013 0.000 2.358 388 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 388 V C 2.734 178.850 176.094 0.036 0.000 1.047 388 V CA 2.304 64.623 62.300 0.031 0.000 1.035 388 V CB -0.748 31.096 31.823 0.034 0.000 0.658 388 V HN 0.753 nan 8.190 nan 0.000 0.452 389 Q N 0.501 120.318 119.800 0.028 0.000 2.167 389 Q HA -0.178 4.162 4.340 -0.000 0.000 0.202 389 Q C 2.184 178.206 176.000 0.036 0.000 0.970 389 Q CA 1.630 57.452 55.803 0.031 0.000 0.855 389 Q CB -0.349 28.404 28.738 0.025 0.000 0.911 389 Q HN 0.381 nan 8.270 nan 0.000 0.438 390 K N 0.090 120.507 120.400 0.028 0.000 2.002 390 K HA -0.125 4.195 4.320 -0.000 0.000 0.209 390 K C 1.952 178.573 176.600 0.035 0.000 1.048 390 K CA 1.287 57.590 56.287 0.027 0.000 0.930 390 K CB -0.696 31.813 32.500 0.016 0.000 0.714 390 K HN 0.380 nan 8.250 nan 0.000 0.438 391 L N 2.136 123.383 121.223 0.039 0.000 2.042 391 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 391 L C 2.337 179.240 176.870 0.056 0.000 1.076 391 L CA 1.775 56.645 54.840 0.051 0.000 0.749 391 L CB -0.546 41.556 42.059 0.073 0.000 0.893 391 L HN 0.260 nan 8.230 nan 0.000 0.432 392 Q N -0.880 118.955 119.800 0.058 0.000 2.096 392 Q HA -0.293 4.047 4.340 -0.000 0.000 0.204 392 Q C 1.986 178.044 176.000 0.097 0.000 0.982 392 Q CA 2.139 57.980 55.803 0.064 0.000 0.850 392 Q CB -0.332 28.436 28.738 0.050 0.000 0.901 392 Q HN 0.679 nan 8.270 nan 0.000 0.422 393 D N -0.225 120.230 120.400 0.091 0.000 2.117 393 D HA -0.152 4.488 4.640 -0.000 0.000 0.198 393 D C 1.944 178.292 176.300 0.079 0.000 0.982 393 D CA 1.392 55.457 54.000 0.108 0.000 0.828 393 D CB 0.176 41.018 40.800 0.069 0.000 0.967 393 D HN 0.184 nan 8.370 nan 0.000 0.464 394 V N -0.796 119.150 119.914 0.053 0.000 2.515 394 V HA -0.140 3.980 4.120 -0.000 0.000 0.250 394 V C 2.140 178.260 176.094 0.044 0.000 1.058 394 V CA 1.272 63.592 62.300 0.033 0.000 1.064 394 V CB -0.753 31.083 31.823 0.021 0.000 0.675 394 V HN 0.257 nan 8.190 nan 0.000 0.461 395 L N -0.230 121.031 121.223 0.063 0.000 2.095 395 L HA -0.044 4.296 4.340 -0.000 0.000 0.204 395 L C 2.822 179.763 176.870 0.120 0.000 1.080 395 L CA 1.968 56.848 54.840 0.066 0.000 0.759 395 L CB -0.907 41.182 42.059 0.050 0.000 0.914 395 L HN 0.501 nan 8.230 nan 0.000 0.439 396 H N 0.299 119.382 119.070 0.022 0.000 2.321 396 H HA -0.251 4.305 4.556 -0.000 0.000 0.300 396 H C 2.228 177.577 175.328 0.035 0.000 1.087 396 H CA 1.839 57.904 56.048 0.028 0.000 1.319 396 H CB 0.329 30.107 29.762 0.027 0.000 1.379 396 H HN 0.376 nan 8.280 nan 0.000 0.501 397 E N 0.404 120.575 120.200 -0.048 0.000 2.118 397 E HA -0.178 4.172 4.350 -0.000 0.000 0.195 397 E C 2.293 178.879 176.600 -0.023 0.000 0.992 397 E CA 0.998 57.328 56.400 -0.118 0.000 0.804 397 E CB -0.162 29.498 29.700 -0.067 0.000 0.741 397 E HN 0.563 nan 8.360 nan 0.000 0.458 398 A N 0.984 123.821 122.820 0.030 0.000 1.902 398 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 398 A C 2.140 179.787 177.584 0.105 0.000 1.181 398 A CA 1.329 53.401 52.037 0.060 0.000 0.623 398 A CB -0.651 18.378 19.000 0.049 0.000 0.818 398 A HN 0.407 nan 8.150 nan 0.000 0.443 399 L N -0.265 121.024 121.223 0.110 0.000 1.994 399 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 399 L C 2.479 179.456 176.870 0.178 0.000 1.071 399 L CA 2.678 57.611 54.840 0.155 0.000 0.745 399 L CB -0.838 41.323 42.059 0.169 0.000 0.892 399 L HN 0.574 nan 8.230 nan 0.000 0.431 400 Q N -0.818 119.045 119.800 0.105 0.000 2.061 400 Q HA -0.299 4.041 4.340 -0.000 0.000 0.204 400 Q C 1.965 178.000 176.000 0.059 0.000 0.984 400 Q CA 2.325 58.159 55.803 0.052 0.000 0.846 400 Q CB -0.175 28.503 28.738 -0.100 0.000 0.902 400 Q HN 0.731 nan 8.270 nan 0.000 0.421 401 D N -1.189 119.243 120.400 0.053 0.000 2.097 401 D HA -0.211 4.429 4.640 -0.000 0.000 0.195 401 D C 1.757 178.107 176.300 0.084 0.000 0.989 401 D CA 1.243 55.273 54.000 0.051 0.000 0.827 401 D CB -0.230 40.596 40.800 0.043 0.000 0.966 401 D HN 0.362 nan 8.370 nan 0.000 0.456 402 Y N 1.359 121.680 120.300 0.034 0.000 2.070 402 Y HA -0.208 4.342 4.550 -0.000 0.000 0.280 402 Y C 2.099 178.046 175.900 0.078 0.000 1.148 402 Y CA 1.877 60.008 58.100 0.052 0.000 1.125 402 Y CB -0.224 38.272 38.460 0.061 0.000 0.975 402 Y HN -0.058 nan 8.280 nan 0.000 0.492 403 E N 0.403 120.709 120.200 0.177 0.000 2.160 403 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 403 E C 2.358 178.977 176.600 0.032 0.000 0.991 403 E CA 1.115 57.591 56.400 0.127 0.000 0.810 403 E CB -0.762 29.049 29.700 0.185 0.000 0.742 403 E HN 0.613 nan 8.360 nan 0.000 0.466 404 A N 0.655 123.483 122.820 0.014 0.000 1.969 404 A HA -0.032 4.288 4.320 -0.000 0.000 0.218 404 A C 2.371 179.926 177.584 -0.049 0.000 1.169 404 A CA 1.774 53.808 52.037 -0.005 0.000 0.635 404 A CB -0.593 18.406 19.000 -0.001 0.000 0.810 404 A HN 0.329 nan 8.150 nan 0.000 0.445 405 G N -2.307 106.430 108.800 -0.105 0.000 2.719 405 G HA2 0.084 4.044 3.960 -0.000 0.000 0.211 405 G HA3 0.084 4.044 3.960 -0.000 0.000 0.211 405 G C 1.464 176.232 174.900 -0.219 0.000 1.140 405 G CA 0.344 45.360 45.100 -0.139 0.000 0.790 405 G HN 0.375 nan 8.290 nan 0.000 0.529 406 Q N 0.041 119.633 119.800 -0.346 0.000 2.373 406 Q HA 0.110 4.450 4.340 -0.000 0.000 0.210 406 Q C 0.135 175.813 176.000 -0.536 0.000 0.913 406 Q CA 0.548 56.068 55.803 -0.471 0.000 0.911 406 Q CB 0.466 28.753 28.738 -0.751 0.000 1.040 406 Q HN 0.516 nan 8.270 nan 0.000 0.521 407 H N -0.126 118.871 119.070 -0.122 0.000 2.439 407 H HA 0.299 4.855 4.556 -0.000 0.000 0.230 407 H C 0.712 176.023 175.328 -0.029 0.000 1.420 407 H CA -0.098 55.922 56.048 -0.046 0.000 1.305 407 H CB 0.287 30.046 29.762 -0.005 0.000 1.667 407 H HN 0.101 nan 8.280 nan 0.000 0.515 408 M N 0.353 119.957 119.600 0.008 0.000 2.446 408 M HA -0.131 4.349 4.480 -0.000 0.000 0.263 408 M C 2.289 178.608 176.300 0.031 0.000 1.066 408 M CA 1.264 56.571 55.300 0.011 0.000 1.087 408 M CB 0.101 32.689 32.600 -0.019 0.000 1.406 408 M HN 0.328 nan 8.290 nan 0.000 0.459 409 E N 0.294 120.524 120.200 0.049 0.000 2.274 409 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 409 E C -0.196 176.441 176.600 0.061 0.000 0.996 409 E CA 1.177 57.608 56.400 0.052 0.000 0.840 409 E CB -0.163 29.573 29.700 0.060 0.000 0.772 409 E HN 0.303 nan 8.360 nan 0.000 0.491 410 D N 1.269 121.719 120.400 0.083 0.000 2.375 410 D HA 0.181 4.821 4.640 -0.000 0.000 0.259 410 D C -2.001 174.335 176.300 0.060 0.000 1.235 410 D CA -2.419 51.618 54.000 0.062 0.000 0.924 410 D CB 1.568 42.400 40.800 0.053 0.000 1.143 410 D HN -0.144 nan 8.370 nan 0.000 0.529 411 P HA -0.009 nan 4.420 nan 0.000 0.239 411 P C 0.558 177.884 177.300 0.043 0.000 1.184 411 P CA 0.276 63.401 63.100 0.041 0.000 0.760 411 P CB 0.358 32.076 31.700 0.030 0.000 0.884 412 R N -0.920 119.605 120.500 0.042 0.000 2.508 412 R HA 0.230 4.570 4.340 -0.000 0.000 0.300 412 R C 2.155 178.481 176.300 0.043 0.000 0.970 412 R CA -0.327 55.798 56.100 0.041 0.000 1.102 412 R CB 0.048 30.367 30.300 0.032 0.000 1.246 412 R HN 0.023 nan 8.270 nan 0.000 0.539 413 R N 1.336 121.861 120.500 0.041 0.000 2.083 413 R HA -0.144 4.196 4.340 -0.000 0.000 0.237 413 R C 1.983 178.317 176.300 0.056 0.000 1.137 413 R CA 1.945 58.061 56.100 0.026 0.000 0.951 413 R CB -0.162 30.128 30.300 -0.016 0.000 0.851 413 R HN 0.195 nan 8.270 nan 0.000 0.434 414 A N 0.087 122.959 122.820 0.087 0.000 1.917 414 A HA -0.133 4.186 4.320 -0.000 0.000 0.219 414 A C 2.349 179.995 177.584 0.103 0.000 1.182 414 A CA 1.916 54.024 52.037 0.118 0.000 0.633 414 A CB -1.318 17.770 19.000 0.147 0.000 0.819 414 A HN 0.616 nan 8.150 nan 0.000 0.448 415 G N -0.623 108.229 108.800 0.085 0.000 2.408 415 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.217 415 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.217 415 G C 1.669 176.595 174.900 0.043 0.000 1.150 415 G CA 1.036 46.174 45.100 0.063 0.000 0.776 415 G HN 0.587 nan 8.290 nan 0.000 0.542 416 K N -0.420 120.006 120.400 0.042 0.000 2.057 416 K HA 0.026 4.346 4.320 -0.000 0.000 0.207 416 K C 2.642 179.270 176.600 0.047 0.000 1.049 416 K CA 1.013 57.319 56.287 0.032 0.000 0.931 416 K CB -0.197 32.318 32.500 0.025 0.000 0.714 416 K HN 0.176 nan 8.250 nan 0.000 0.440 417 M N 0.767 120.411 119.600 0.074 0.000 2.117 417 M HA -0.137 4.343 4.480 -0.000 0.000 0.262 417 M C 2.212 178.568 176.300 0.094 0.000 1.065 417 M CA 1.547 56.915 55.300 0.114 0.000 1.114 417 M CB -0.797 31.873 32.600 0.116 0.000 1.361 417 M HN 0.167 nan 8.290 nan 0.000 0.408 418 L N -0.814 120.442 121.223 0.055 0.000 2.131 418 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 418 L C 2.258 179.135 176.870 0.012 0.000 1.092 418 L CA 0.858 55.709 54.840 0.018 0.000 0.759 418 L CB -0.457 41.584 42.059 -0.029 0.000 0.903 418 L HN 0.306 nan 8.230 nan 0.000 0.435 419 M N -0.680 118.928 119.600 0.013 0.000 2.659 419 M HA -0.065 4.415 4.480 -0.000 0.000 0.243 419 M C 1.775 178.066 176.300 -0.015 0.000 1.111 419 M CA 1.074 56.373 55.300 -0.003 0.000 1.070 419 M CB -0.276 32.320 32.600 -0.005 0.000 1.525 419 M HN 0.320 nan 8.290 nan 0.000 0.517 420 T N -2.934 111.621 114.554 0.001 0.000 3.065 420 T HA 0.166 4.516 4.350 -0.000 0.000 0.252 420 T C 1.554 176.255 174.700 0.002 0.000 1.099 420 T CA 0.041 62.114 62.100 -0.045 0.000 1.063 420 T CB -0.170 68.652 68.868 -0.077 0.000 0.948 420 T HN 0.328 nan 8.240 nan 0.000 0.506 421 L N 0.840 122.081 121.223 0.031 0.000 2.083 421 L HA 0.058 4.398 4.340 -0.000 0.000 0.209 421 L C -0.457 176.417 176.870 0.007 0.000 1.083 421 L CA 1.126 55.985 54.840 0.032 0.000 0.752 421 L CB -1.513 40.559 42.059 0.022 0.000 0.899 421 L HN 0.220 nan 8.230 nan 0.000 0.433 422 P HA -0.204 nan 4.420 nan 0.000 0.215 422 P C 1.788 179.079 177.300 -0.016 0.000 1.157 422 P CA 1.103 64.195 63.100 -0.013 0.000 0.868 422 P CB 0.059 31.749 31.700 -0.017 0.000 0.788 423 L N -0.921 120.286 121.223 -0.026 0.000 2.083 423 L HA -0.127 4.213 4.340 -0.000 0.000 0.209 423 L C 2.053 178.913 176.870 -0.016 0.000 1.083 423 L CA 1.667 56.488 54.840 -0.031 0.000 0.752 423 L CB -1.467 40.555 42.059 -0.062 0.000 0.899 423 L HN -0.112 nan 8.230 nan 0.000 0.433 424 L N -0.476 120.747 121.223 0.000 0.000 2.027 424 L HA -0.150 4.190 4.340 -0.000 0.000 0.206 424 L C 2.697 179.565 176.870 -0.004 0.000 1.074 424 L CA 1.829 56.681 54.840 0.019 0.000 0.745 424 L CB -0.830 41.263 42.059 0.056 0.000 0.898 424 L HN 0.276 nan 8.230 nan 0.000 0.433 425 R N -0.180 120.316 120.500 -0.008 0.000 2.083 425 R HA -0.220 4.120 4.340 -0.000 0.000 0.237 425 R C 2.429 178.716 176.300 -0.020 0.000 1.137 425 R CA 2.144 58.233 56.100 -0.019 0.000 0.951 425 R CB -0.776 29.516 30.300 -0.012 0.000 0.851 425 R HN 0.684 nan 8.270 nan 0.000 0.434 426 Q N -0.896 118.896 119.800 -0.013 0.000 2.061 426 Q HA -0.156 4.184 4.340 -0.000 0.000 0.204 426 Q C 1.401 177.396 176.000 -0.007 0.000 0.984 426 Q CA 2.375 58.172 55.803 -0.010 0.000 0.846 426 Q CB -0.126 28.606 28.738 -0.010 0.000 0.902 426 Q HN 0.421 nan 8.270 nan 0.000 0.421 427 T N -0.071 114.478 114.554 -0.008 0.000 2.821 427 T HA -0.121 4.229 4.350 -0.000 0.000 0.267 427 T C 1.884 176.577 174.700 -0.012 0.000 1.046 427 T CA 1.201 63.300 62.100 -0.001 0.000 1.139 427 T CB -0.278 68.592 68.868 0.005 0.000 0.871 427 T HN 0.305 nan 8.240 nan 0.000 0.454 428 S N 1.273 116.949 115.700 -0.040 0.000 2.355 428 S HA -0.163 4.307 4.470 -0.000 0.000 0.222 428 S C 2.447 176.995 174.600 -0.086 0.000 1.031 428 S CA 2.170 60.313 58.200 -0.095 0.000 0.993 428 S CB -0.764 62.359 63.200 -0.128 0.000 0.859 428 S HN 0.737 nan 8.310 nan 0.000 0.453 429 T N -0.670 113.858 114.554 -0.043 0.000 2.867 429 T HA 0.030 4.380 4.350 -0.000 0.000 0.268 429 T C 1.733 176.454 174.700 0.035 0.000 1.057 429 T CA 1.172 63.268 62.100 -0.007 0.000 1.136 429 T CB -0.426 68.445 68.868 0.004 0.000 0.874 429 T HN 0.449 nan 8.240 nan 0.000 0.466 430 K N 1.113 121.532 120.400 0.031 0.000 2.103 430 K HA 0.247 4.567 4.320 -0.000 0.000 0.204 430 K C 2.768 179.428 176.600 0.100 0.000 1.052 430 K CA 1.040 57.361 56.287 0.056 0.000 0.945 430 K CB -0.355 32.165 32.500 0.034 0.000 0.722 430 K HN 0.460 nan 8.250 nan 0.000 0.443 431 A N 0.909 123.775 122.820 0.076 0.000 1.898 431 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 431 A C 2.317 179.989 177.584 0.147 0.000 1.181 431 A CA 1.149 53.252 52.037 0.111 0.000 0.620 431 A CB -0.558 18.460 19.000 0.030 0.000 0.819 431 A HN 0.053 nan 8.150 nan 0.000 0.442 432 V N 0.009 119.968 119.914 0.075 0.000 2.407 432 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 432 V C 2.760 179.115 176.094 0.435 0.000 1.055 432 V CA 2.068 64.473 62.300 0.176 0.000 1.049 432 V CB -0.681 31.198 31.823 0.093 0.000 0.662 432 V HN 0.562 nan 8.190 nan 0.000 0.455 433 Q N -0.253 119.732 119.800 0.308 0.000 1.993 433 Q HA -0.247 4.093 4.340 -0.000 0.000 0.202 433 Q C 2.295 178.511 176.000 0.360 0.000 0.984 433 Q CA 2.291 58.278 55.803 0.308 0.000 0.837 433 Q CB -0.496 28.351 28.738 0.181 0.000 0.902 433 Q HN 0.814 nan 8.270 nan 0.000 0.423 434 H N -1.015 118.165 119.070 0.184 0.000 2.352 434 H HA -0.187 4.369 4.556 -0.000 0.000 0.299 434 H C 2.037 177.463 175.328 0.164 0.000 1.097 434 H CA 1.370 57.505 56.048 0.144 0.000 1.311 434 H CB -0.201 29.626 29.762 0.110 0.000 1.377 434 H HN 0.266 nan 8.280 nan 0.000 0.504 435 F N 0.422 120.402 119.950 0.051 0.000 2.250 435 F HA -0.265 4.262 4.527 -0.000 0.000 0.301 435 F C 1.258 176.972 175.800 -0.143 0.000 1.077 435 F CA 1.354 59.291 58.000 -0.104 0.000 1.348 435 F CB -0.394 38.560 39.000 -0.077 0.000 1.040 435 F HN 0.172 nan 8.300 nan 0.000 0.509 436 Y N 0.072 120.393 120.300 0.034 0.000 2.436 436 Y HA 0.052 4.602 4.550 -0.000 0.000 0.288 436 Y C 2.181 178.045 175.900 -0.059 0.000 1.112 436 Y CA 1.156 59.205 58.100 -0.086 0.000 1.220 436 Y CB -0.574 37.949 38.460 0.104 0.000 1.073 436 Y HN 0.068 nan 8.280 nan 0.000 0.552 437 N N 0.331 119.134 118.700 0.173 0.000 2.223 437 N HA -0.158 4.582 4.740 -0.000 0.000 0.185 437 N C 1.401 176.942 175.510 0.052 0.000 1.016 437 N CA 1.306 54.435 53.050 0.132 0.000 0.863 437 N CB -0.139 38.463 38.487 0.192 0.000 0.983 437 N HN 0.300 nan 8.380 nan 0.000 0.429 438 I N 0.921 121.475 120.570 -0.026 0.000 2.928 438 I HA -0.064 4.106 4.170 -0.000 0.000 0.266 438 I C -0.174 175.851 176.117 -0.154 0.000 1.234 438 I CA 0.446 61.686 61.300 -0.101 0.000 1.483 438 I CB -0.126 37.752 38.000 -0.203 0.000 1.097 438 I HN 0.048 nan 8.210 nan 0.000 0.455 439 K N 0.707 120.981 120.400 -0.210 0.000 3.851 439 K HA -0.152 4.168 4.320 -0.000 0.000 0.284 439 K C 0.340 176.747 176.600 -0.322 0.000 1.048 439 K CA -0.032 56.124 56.287 -0.218 0.000 0.862 439 K CB -1.724 30.716 32.500 -0.100 0.000 1.439 439 K HN 0.328 nan 8.250 nan 0.000 0.446 440 L N 0.378 121.232 121.223 -0.615 0.000 2.221 440 L HA -0.040 4.300 4.340 -0.000 0.000 0.202 440 L C 0.972 177.661 176.870 -0.302 0.000 1.074 440 L CA 0.838 55.383 54.840 -0.492 0.000 0.795 440 L CB -0.290 41.455 42.059 -0.524 0.000 0.960 440 L HN 0.738 nan 8.230 nan 0.000 0.458 441 E N 0.000 119.977 120.200 -0.371 0.000 2.725 441 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 441 E CA 0.000 56.341 56.400 -0.098 0.000 0.976 441 E CB 0.000 29.646 29.700 -0.090 0.000 0.812 441 E HN 0.000 nan 8.360 nan 0.000 0.440