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 2gpv_1_D DATA FIRST_RESID 233 DATA SEQUENCE PYNKIVSHLL VAEPEKIYAM PDPTVPDSDI KALTTLCDLA DRELVVIIGW DATA SEQUENCE AKHIPGFSTL SLADQMSLLQ SAWMEILILG VVYRSLSFED ELVYADDYIM DATA SEQUENCE DEDQSKLAGL LDLNNAILQL VKKYKSMKLE KEEFVTLKAI ALANSDSMHI DATA SEQUENCE EDVEAVQKLQ DVLHEALQDY EAGQHMEDPR RAGKMLMTLP LLRQTSTKAV DATA SEQUENCE QHFYNIKLE 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 233 P HA 0.000 nan 4.420 nan 0.000 0.216 233 P C 0.000 177.393 177.300 0.155 0.000 1.155 233 P CA 0.000 63.148 63.100 0.080 0.000 0.800 233 P CB 0.000 31.739 31.700 0.066 0.000 0.726 234 Y N 1.316 121.640 120.300 0.041 0.000 2.409 234 Y HA 0.628 5.177 4.550 -0.002 0.000 0.343 234 Y C -0.697 175.244 175.900 0.068 0.000 0.973 234 Y CA -0.653 57.482 58.100 0.060 0.000 1.064 234 Y CB 1.725 40.212 38.460 0.045 0.000 1.207 234 Y HN 0.465 nan 8.280 nan 0.000 0.452 235 N N 5.421 123.804 118.700 -0.530 0.000 2.372 235 N HA 0.190 4.929 4.740 -0.002 0.000 0.285 235 N C 0.312 175.385 175.510 -0.728 0.000 1.008 235 N CA -0.510 52.276 53.050 -0.439 0.000 0.880 235 N CB 1.597 40.011 38.487 -0.122 0.000 1.239 235 N HN 0.909 nan 8.380 nan 0.000 0.484 236 K N 3.222 123.326 120.400 -0.493 0.000 2.026 236 K HA -0.052 4.267 4.320 -0.002 0.000 0.208 236 K C 1.531 178.039 176.600 -0.154 0.000 1.048 236 K CA 1.423 57.529 56.287 -0.301 0.000 0.929 236 K CB 0.053 32.520 32.500 -0.054 0.000 0.713 236 K HN 0.632 nan 8.250 nan 0.000 0.439 237 I N 0.125 120.628 120.570 -0.112 0.000 2.439 237 I HA -0.211 3.958 4.170 -0.002 0.000 0.251 237 I C 1.891 177.986 176.117 -0.038 0.000 1.139 237 I CA 0.554 61.823 61.300 -0.052 0.000 1.438 237 I CB 0.149 38.120 38.000 -0.049 0.000 1.085 237 I HN -0.001 nan 8.210 nan 0.000 0.427 238 V N -0.494 119.367 119.914 -0.089 0.000 2.453 238 V HA -0.210 3.909 4.120 -0.002 0.000 0.247 238 V C 2.450 178.506 176.094 -0.063 0.000 1.048 238 V CA 1.799 64.041 62.300 -0.096 0.000 1.049 238 V CB -0.408 31.323 31.823 -0.152 0.000 0.672 238 V HN 0.337 nan 8.190 nan 0.000 0.457 239 S N -1.019 114.634 115.700 -0.079 0.000 2.382 239 S HA -0.246 4.222 4.470 -0.002 0.000 0.228 239 S C 1.952 176.574 174.600 0.036 0.000 1.027 239 S CA 1.842 60.040 58.200 -0.004 0.000 0.991 239 S CB -0.387 62.837 63.200 0.040 0.000 0.823 239 S HN 0.793 nan 8.310 nan 0.000 0.469 240 H N 1.009 120.062 119.070 -0.029 0.000 2.389 240 H HA 0.124 4.679 4.556 -0.002 0.000 0.299 240 H C 1.858 177.171 175.328 -0.026 0.000 1.081 240 H CA 1.308 57.345 56.048 -0.019 0.000 1.345 240 H CB -0.176 29.573 29.762 -0.023 0.000 1.393 240 H HN 0.246 nan 8.280 nan 0.000 0.520 241 L N -0.294 120.965 121.223 0.059 0.000 2.056 241 L HA -0.164 4.175 4.340 -0.002 0.000 0.207 241 L C 2.380 179.257 176.870 0.012 0.000 1.078 241 L CA 0.797 55.663 54.840 0.043 0.000 0.749 241 L CB -0.372 41.709 42.059 0.037 0.000 0.901 241 L HN 0.332 nan 8.230 nan 0.000 0.433 242 L N -0.280 120.930 121.223 -0.021 0.000 2.013 242 L HA -0.222 4.117 4.340 -0.002 0.000 0.212 242 L C 2.561 179.410 176.870 -0.036 0.000 1.073 242 L CA 1.645 56.473 54.840 -0.020 0.000 0.753 242 L CB -0.605 41.448 42.059 -0.011 0.000 0.890 242 L HN 0.306 nan 8.230 nan 0.000 0.432 243 V N -3.682 116.176 119.914 -0.093 0.000 2.951 243 V HA 0.073 4.192 4.120 -0.002 0.000 0.255 243 V C 2.349 178.328 176.094 -0.191 0.000 1.088 243 V CA 1.148 63.366 62.300 -0.137 0.000 1.109 243 V CB -0.521 31.199 31.823 -0.172 0.000 0.724 243 V HN 0.272 nan 8.190 nan 0.000 0.471 244 A N 0.511 123.207 122.820 -0.207 0.000 2.066 244 A HA -0.034 4.285 4.320 -0.002 0.000 0.218 244 A C 1.362 179.029 177.584 0.139 0.000 1.157 244 A CA 0.922 52.889 52.037 -0.116 0.000 0.670 244 A CB -0.544 18.432 19.000 -0.040 0.000 0.804 244 A HN 0.673 nan 8.150 nan 0.000 0.453 245 E N 1.354 121.615 120.200 0.101 0.000 2.558 245 E HA 0.194 4.543 4.350 -0.002 0.000 0.255 245 E C -2.214 174.411 176.600 0.041 0.000 0.968 245 E CA -1.434 55.006 56.400 0.067 0.000 0.939 245 E CB 0.128 29.840 29.700 0.020 0.000 0.921 245 E HN 0.270 nan 8.360 nan 0.000 0.477 246 P HA 0.020 nan 4.420 nan 0.000 0.271 246 P C -0.586 176.725 177.300 0.017 0.000 1.238 246 P CA 0.023 63.137 63.100 0.023 0.000 0.794 246 P CB 0.476 32.169 31.700 -0.012 0.000 0.959 247 E N 0.587 120.805 120.200 0.030 0.000 2.283 247 E HA 0.163 4.512 4.350 -0.002 0.000 0.267 247 E C -0.092 176.526 176.600 0.030 0.000 1.045 247 E CA -0.601 55.823 56.400 0.039 0.000 0.884 247 E CB 0.697 30.431 29.700 0.057 0.000 1.106 247 E HN 0.297 nan 8.360 nan 0.000 0.408 248 K N 1.540 121.958 120.400 0.030 0.000 2.472 248 K HA 0.088 4.407 4.320 -0.002 0.000 0.280 248 K C 0.060 176.632 176.600 -0.046 0.000 1.028 248 K CA 0.483 56.734 56.287 -0.060 0.000 1.045 248 K CB 0.136 32.580 32.500 -0.094 0.000 0.902 248 K HN 0.302 nan 8.250 nan 0.000 0.478 249 I N 3.406 123.893 120.570 -0.137 0.000 2.493 249 I HA 0.237 4.405 4.170 -0.002 0.000 0.298 249 I C -0.654 175.345 176.117 -0.197 0.000 0.998 249 I CA -0.989 60.289 61.300 -0.036 0.000 1.137 249 I CB 0.948 38.952 38.000 0.006 0.000 1.310 249 I HN 0.394 nan 8.210 nan 0.000 0.445 250 Y N 2.989 123.303 120.300 0.023 0.000 2.377 250 Y HA 0.441 4.989 4.550 -0.002 0.000 0.339 250 Y C 0.937 176.845 175.900 0.012 0.000 1.011 250 Y CA -0.629 57.487 58.100 0.026 0.000 1.093 250 Y CB 1.996 40.469 38.460 0.022 0.000 1.201 250 Y HN 0.636 nan 8.280 nan 0.000 0.455 251 A N 2.465 125.363 122.820 0.130 0.000 2.066 251 A HA -0.054 4.265 4.320 -0.002 0.000 0.218 251 A C 1.055 178.631 177.584 -0.013 0.000 1.157 251 A CA 0.363 52.414 52.037 0.023 0.000 0.670 251 A CB -0.774 18.216 19.000 -0.017 0.000 0.804 251 A HN 0.964 nan 8.150 nan 0.000 0.453 252 M N -0.084 119.548 119.600 0.053 0.000 2.722 252 M HA -0.116 4.363 4.480 -0.002 0.000 0.175 252 M C -2.334 173.939 176.300 -0.046 0.000 1.116 252 M CA 0.320 55.630 55.300 0.017 0.000 0.661 252 M CB -1.134 31.475 32.600 0.016 0.000 1.168 252 M HN 0.262 nan 8.290 nan 0.000 0.800 253 P HA 0.076 nan 4.420 nan 0.000 0.276 253 P C -0.406 176.866 177.300 -0.047 0.000 1.235 253 P CA -0.019 63.007 63.100 -0.123 0.000 0.772 253 P CB 0.634 32.252 31.700 -0.135 0.000 0.871 254 D N 4.995 125.365 120.400 -0.052 0.000 2.382 254 D HA 0.008 4.647 4.640 -0.002 0.000 0.259 254 D C -1.112 175.185 176.300 -0.006 0.000 1.224 254 D CA -1.476 52.509 54.000 -0.024 0.000 0.894 254 D CB 0.857 41.641 40.800 -0.027 0.000 1.127 254 D HN 0.251 nan 8.370 nan 0.000 0.487 255 P HA -0.072 nan 4.420 nan 0.000 0.231 255 P C 1.155 178.461 177.300 0.010 0.000 1.168 255 P CA 0.680 63.788 63.100 0.012 0.000 0.779 255 P CB 0.084 31.792 31.700 0.014 0.000 0.844 256 T N -2.759 111.797 114.554 0.004 0.000 2.951 256 T HA 0.030 4.379 4.350 -0.002 0.000 0.268 256 T C 0.971 175.674 174.700 0.004 0.000 1.073 256 T CA 0.292 62.394 62.100 0.003 0.000 1.134 256 T CB -0.946 67.922 68.868 0.000 0.000 0.884 256 T HN -0.167 nan 8.240 nan 0.000 0.479 257 V N 4.972 124.888 119.914 0.003 0.000 2.461 257 V HA 0.347 4.466 4.120 -0.002 0.000 0.275 257 V C -2.018 174.083 176.094 0.011 0.000 1.047 257 V CA -2.141 60.161 62.300 0.004 0.000 0.955 257 V CB 1.024 32.845 31.823 -0.003 0.000 0.988 257 V HN 0.378 nan 8.190 nan 0.000 0.471 258 P HA 0.124 nan 4.420 nan 0.000 0.276 258 P C -0.400 176.914 177.300 0.024 0.000 1.230 258 P CA -0.420 62.690 63.100 0.018 0.000 0.776 258 P CB 0.557 32.266 31.700 0.014 0.000 0.888 259 D N 1.449 121.868 120.400 0.032 0.000 2.586 259 D HA 0.100 4.738 4.640 -0.002 0.000 0.234 259 D C 0.739 177.062 176.300 0.038 0.000 1.132 259 D CA 1.357 55.383 54.000 0.044 0.000 0.860 259 D CB 0.367 41.195 40.800 0.047 0.000 1.159 259 D HN 0.510 nan 8.370 nan 0.000 0.490 260 S N 0.912 116.639 115.700 0.045 0.000 2.655 260 S HA 0.157 4.626 4.470 -0.002 0.000 0.266 260 S C 0.391 175.018 174.600 0.045 0.000 1.149 260 S CA -0.621 57.602 58.200 0.037 0.000 0.818 260 S CB 1.224 64.440 63.200 0.026 0.000 1.130 260 S HN 0.226 nan 8.310 nan 0.000 0.476 261 D N 1.764 122.187 120.400 0.038 0.000 2.108 261 D HA -0.154 4.485 4.640 -0.002 0.000 0.190 261 D C 2.008 178.329 176.300 0.034 0.000 0.995 261 D CA 1.579 55.603 54.000 0.040 0.000 0.834 261 D CB -0.665 40.154 40.800 0.033 0.000 0.967 261 D HN 0.398 nan 8.370 nan 0.000 0.446 262 I N 1.078 121.660 120.570 0.021 0.000 2.151 262 I HA -0.257 3.912 4.170 -0.002 0.000 0.243 262 I C 2.400 178.521 176.117 0.007 0.000 1.080 262 I CA 1.169 62.475 61.300 0.011 0.000 1.339 262 I CB -1.147 36.855 38.000 0.005 0.000 1.039 262 I HN 0.179 nan 8.210 nan 0.000 0.409 263 K N 1.262 121.668 120.400 0.010 0.000 2.000 263 K HA -0.261 4.057 4.320 -0.002 0.000 0.218 263 K C 2.236 178.826 176.600 -0.016 0.000 1.053 263 K CA 2.421 58.706 56.287 -0.004 0.000 0.946 263 K CB -0.265 32.243 32.500 0.014 0.000 0.723 263 K HN 0.241 nan 8.250 nan 0.000 0.446 264 A N 1.005 123.851 122.820 0.043 0.000 1.927 264 A HA -0.211 4.108 4.320 -0.002 0.000 0.220 264 A C 2.214 179.803 177.584 0.010 0.000 1.185 264 A CA 2.097 54.191 52.037 0.095 0.000 0.639 264 A CB -0.806 18.296 19.000 0.170 0.000 0.820 264 A HN 0.404 nan 8.150 nan 0.000 0.451 265 L N -1.451 119.778 121.223 0.010 0.000 2.044 265 L HA -0.116 4.222 4.340 -0.002 0.000 0.205 265 L C 2.767 179.625 176.870 -0.020 0.000 1.075 265 L CA 1.670 56.511 54.840 0.001 0.000 0.747 265 L CB -1.115 40.956 42.059 0.020 0.000 0.903 265 L HN 0.302 nan 8.230 nan 0.000 0.435 266 T N -0.853 113.686 114.554 -0.025 0.000 2.737 266 T HA -0.199 4.150 4.350 -0.002 0.000 0.269 266 T C 1.882 176.537 174.700 -0.076 0.000 1.040 266 T CA 1.988 64.067 62.100 -0.034 0.000 1.142 266 T CB -0.306 68.543 68.868 -0.033 0.000 0.861 266 T HN 0.377 nan 8.240 nan 0.000 0.456 267 T N 2.087 116.560 114.554 -0.135 0.000 2.770 267 T HA 0.122 4.471 4.350 -0.002 0.000 0.263 267 T C 2.007 176.588 174.700 -0.198 0.000 1.039 267 T CA 0.732 62.699 62.100 -0.221 0.000 1.142 267 T CB -0.382 68.215 68.868 -0.452 0.000 0.868 267 T HN 0.255 nan 8.240 nan 0.000 0.435 268 L N 0.555 121.667 121.223 -0.186 0.000 2.083 268 L HA -0.114 4.225 4.340 -0.002 0.000 0.209 268 L C 2.862 179.650 176.870 -0.136 0.000 1.083 268 L CA 0.785 55.514 54.840 -0.185 0.000 0.752 268 L CB -0.728 41.194 42.059 -0.228 0.000 0.899 268 L HN 0.400 nan 8.230 nan 0.000 0.433 269 C N 0.072 119.315 119.300 -0.094 0.000 2.442 269 C HA -0.165 4.294 4.460 -0.002 0.000 0.279 269 C C 2.432 177.377 174.990 -0.075 0.000 1.237 269 C CA 0.797 59.769 59.018 -0.078 0.000 1.722 269 C CB -0.773 26.970 27.740 0.005 0.000 2.056 269 C HN 0.548 nan 8.230 nan 0.000 0.469 270 D N 0.627 120.990 120.400 -0.063 0.000 2.144 270 D HA -0.109 4.530 4.640 -0.002 0.000 0.199 270 D C 1.853 178.121 176.300 -0.053 0.000 0.984 270 D CA 0.743 54.711 54.000 -0.053 0.000 0.834 270 D CB -0.562 40.208 40.800 -0.051 0.000 0.955 270 D HN 0.334 nan 8.370 nan 0.000 0.465 271 L N 0.903 122.085 121.223 -0.068 0.000 1.976 271 L HA -0.096 4.243 4.340 -0.002 0.000 0.209 271 L C 2.098 178.948 176.870 -0.032 0.000 1.071 271 L CA 2.090 56.902 54.840 -0.047 0.000 0.746 271 L CB -1.034 40.991 42.059 -0.058 0.000 0.890 271 L HN 0.011 nan 8.230 nan 0.000 0.432 272 A N -0.721 122.069 122.820 -0.049 0.000 1.892 272 A HA -0.273 4.046 4.320 -0.002 0.000 0.218 272 A C 2.072 179.636 177.584 -0.032 0.000 1.188 272 A CA 2.062 54.083 52.037 -0.027 0.000 0.631 272 A CB -1.087 17.885 19.000 -0.047 0.000 0.822 272 A HN 0.603 nan 8.150 nan 0.000 0.447 273 D N -0.678 119.685 120.400 -0.062 0.000 2.116 273 D HA -0.159 4.480 4.640 -0.002 0.000 0.193 273 D C 2.215 178.493 176.300 -0.037 0.000 0.998 273 D CA 1.378 55.339 54.000 -0.065 0.000 0.836 273 D CB -0.285 40.478 40.800 -0.061 0.000 0.951 273 D HN 0.480 nan 8.370 nan 0.000 0.449 274 R N 0.441 120.928 120.500 -0.021 0.000 2.090 274 R HA -0.016 4.323 4.340 -0.002 0.000 0.228 274 R C 2.262 178.565 176.300 0.006 0.000 1.110 274 R CA 0.614 56.711 56.100 -0.004 0.000 0.973 274 R CB -0.018 30.285 30.300 0.005 0.000 0.869 274 R HN 0.311 nan 8.270 nan 0.000 0.440 275 E N 0.908 121.111 120.200 0.005 0.000 2.051 275 E HA -0.197 4.152 4.350 -0.002 0.000 0.192 275 E C 2.095 178.706 176.600 0.018 0.000 0.991 275 E CA 1.024 57.430 56.400 0.011 0.000 0.799 275 E CB -0.127 29.581 29.700 0.013 0.000 0.748 275 E HN 0.261 nan 8.360 nan 0.000 0.449 276 L N 0.632 121.866 121.223 0.018 0.000 2.021 276 L HA -0.257 4.082 4.340 -0.002 0.000 0.215 276 L C 2.556 179.444 176.870 0.030 0.000 1.074 276 L CA 0.954 55.808 54.840 0.024 0.000 0.760 276 L CB -0.510 41.530 42.059 -0.032 0.000 0.889 276 L HN 0.076 nan 8.230 nan 0.000 0.433 277 V N -0.097 119.827 119.914 0.017 0.000 2.282 277 V HA -0.295 3.824 4.120 -0.002 0.000 0.249 277 V C 2.412 178.541 176.094 0.058 0.000 1.057 277 V CA 2.147 64.464 62.300 0.029 0.000 1.032 277 V CB -0.407 31.428 31.823 0.021 0.000 0.645 277 V HN 0.519 nan 8.190 nan 0.000 0.447 278 V N -2.261 117.690 119.914 0.063 0.000 2.871 278 V HA -0.050 4.069 4.120 -0.002 0.000 0.256 278 V C 2.045 178.226 176.094 0.144 0.000 1.082 278 V CA 1.428 63.785 62.300 0.095 0.000 1.105 278 V CB -0.644 31.223 31.823 0.073 0.000 0.713 278 V HN 0.459 nan 8.190 nan 0.000 0.473 279 I N 0.155 120.791 120.570 0.111 0.000 2.315 279 I HA -0.165 4.004 4.170 -0.002 0.000 0.248 279 I C 2.497 178.783 176.117 0.282 0.000 1.117 279 I CA 1.991 63.394 61.300 0.171 0.000 1.404 279 I CB -0.180 37.871 38.000 0.085 0.000 1.071 279 I HN 0.277 nan 8.210 nan 0.000 0.419 280 I N 0.472 121.137 120.570 0.159 0.000 2.202 280 I HA -0.181 3.987 4.170 -0.002 0.000 0.242 280 I C 2.711 178.872 176.117 0.074 0.000 1.091 280 I CA 1.565 62.931 61.300 0.110 0.000 1.368 280 I CB -0.953 37.093 38.000 0.077 0.000 1.058 280 I HN 0.223 nan 8.210 nan 0.000 0.410 281 G N 0.304 109.159 108.800 0.092 0.000 2.440 281 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.218 281 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.218 281 G C 1.418 176.366 174.900 0.080 0.000 1.154 281 G CA 0.740 45.875 45.100 0.060 0.000 0.767 281 G HN 0.549 nan 8.290 nan 0.000 0.552 282 W N 1.930 123.249 121.300 0.030 0.000 2.333 282 W HA -0.045 4.614 4.660 -0.002 0.000 0.316 282 W C 2.687 179.160 176.519 -0.077 0.000 1.215 282 W CA 2.494 59.877 57.345 0.064 0.000 1.278 282 W CB -0.441 29.012 29.460 -0.012 0.000 1.154 282 W HN 0.260 nan 8.180 nan 0.000 0.486 283 A N 0.717 123.305 122.820 -0.387 0.000 1.948 283 A HA -0.282 4.037 4.320 -0.002 0.000 0.220 283 A C 1.969 179.028 177.584 -0.874 0.000 1.177 283 A CA 2.299 53.722 52.037 -1.024 0.000 0.636 283 A CB -0.845 17.630 19.000 -0.875 0.000 0.815 283 A HN 0.466 nan 8.150 nan 0.000 0.449 284 K N -1.098 119.063 120.400 -0.397 0.000 2.097 284 K HA -0.142 4.177 4.320 -0.002 0.000 0.206 284 K C 1.636 178.086 176.600 -0.249 0.000 1.049 284 K CA 1.347 57.522 56.287 -0.186 0.000 0.933 284 K CB -0.305 32.041 32.500 -0.257 0.000 0.717 284 K HN 0.645 nan 8.250 nan 0.000 0.442 285 H N 0.270 119.242 119.070 -0.163 0.000 2.559 285 H HA 0.070 4.625 4.556 -0.002 0.000 0.273 285 H C 0.554 175.811 175.328 -0.119 0.000 1.000 285 H CA 0.423 56.438 56.048 -0.055 0.000 1.195 285 H CB -0.268 29.473 29.762 -0.035 0.000 1.368 285 H HN 0.114 nan 8.280 nan 0.000 0.592 286 I N 3.623 124.028 120.570 -0.275 0.000 2.517 286 I HA 0.027 4.196 4.170 -0.002 0.000 0.285 286 I C -1.931 174.124 176.117 -0.104 0.000 1.106 286 I CA -1.713 59.428 61.300 -0.266 0.000 1.402 286 I CB 0.569 38.287 38.000 -0.471 0.000 1.399 286 I HN -0.211 nan 8.210 nan 0.000 0.535 287 P HA -0.013 nan 4.420 nan 0.000 0.260 287 P C 0.866 178.142 177.300 -0.040 0.000 1.185 287 P CA 0.866 63.899 63.100 -0.112 0.000 0.763 287 P CB 0.527 32.149 31.700 -0.130 0.000 0.776 288 G N 2.961 111.746 108.800 -0.025 0.000 2.284 288 G HA2 -0.391 3.568 3.960 -0.002 0.000 0.230 288 G HA3 -0.391 3.568 3.960 -0.002 0.000 0.230 288 G C 0.917 175.825 174.900 0.014 0.000 1.021 288 G CA 0.212 45.306 45.100 -0.009 0.000 0.619 288 G HN 0.483 nan 8.290 nan 0.000 0.510 289 F N 2.616 122.502 119.950 -0.106 0.000 2.095 289 F HA 0.027 4.553 4.527 -0.002 0.000 0.298 289 F C 2.608 178.355 175.800 -0.089 0.000 1.104 289 F CA 2.655 60.591 58.000 -0.106 0.000 1.232 289 F CB -0.223 38.682 39.000 -0.158 0.000 0.987 289 F HN 0.176 nan 8.300 nan 0.000 0.475 290 S N -0.886 114.837 115.700 0.037 0.000 2.515 290 S HA -0.123 4.346 4.470 -0.002 0.000 0.231 290 S C 1.794 176.337 174.600 -0.096 0.000 0.987 290 S CA 1.240 59.413 58.200 -0.044 0.000 0.936 290 S CB -0.713 62.490 63.200 0.006 0.000 0.766 290 S HN 0.655 nan 8.310 nan 0.000 0.528 291 T N -0.283 114.215 114.554 -0.093 0.000 3.100 291 T HA 0.304 4.653 4.350 -0.002 0.000 0.253 291 T C 0.574 175.204 174.700 -0.116 0.000 1.118 291 T CA -0.102 61.947 62.100 -0.086 0.000 1.058 291 T CB -0.320 68.513 68.868 -0.059 0.000 0.953 291 T HN 0.145 nan 8.240 nan 0.000 0.515 292 L N 2.844 123.954 121.223 -0.188 0.000 2.472 292 L HA 0.330 4.669 4.340 -0.002 0.000 0.260 292 L C 1.081 177.841 176.870 -0.183 0.000 1.209 292 L CA -0.799 53.917 54.840 -0.207 0.000 0.817 292 L CB 0.406 42.268 42.059 -0.328 0.000 1.106 292 L HN 0.318 nan 8.230 nan 0.000 0.479 293 S N 0.824 116.441 115.700 -0.138 0.000 2.572 293 S HA 0.131 4.600 4.470 -0.002 0.000 0.279 293 S C 1.129 175.656 174.600 -0.121 0.000 1.341 293 S CA -0.642 57.496 58.200 -0.103 0.000 1.043 293 S CB 0.677 63.836 63.200 -0.068 0.000 0.887 293 S HN 0.558 nan 8.310 nan 0.000 0.516 294 L N 2.196 123.366 121.223 -0.089 0.000 2.043 294 L HA -0.188 4.151 4.340 -0.002 0.000 0.212 294 L C 3.050 179.887 176.870 -0.056 0.000 1.075 294 L CA 1.818 56.613 54.840 -0.074 0.000 0.752 294 L CB -1.131 40.901 42.059 -0.044 0.000 0.891 294 L HN 0.972 nan 8.230 nan 0.000 0.432 295 A N -0.262 122.534 122.820 -0.041 0.000 1.948 295 A HA -0.263 4.056 4.320 -0.002 0.000 0.220 295 A C 1.904 179.483 177.584 -0.007 0.000 1.177 295 A CA 2.302 54.330 52.037 -0.016 0.000 0.636 295 A CB -0.496 18.498 19.000 -0.010 0.000 0.815 295 A HN 0.399 nan 8.150 nan 0.000 0.449 296 D N -0.846 119.524 120.400 -0.049 0.000 2.162 296 D HA -0.061 4.578 4.640 -0.002 0.000 0.205 296 D C 2.225 178.461 176.300 -0.106 0.000 0.964 296 D CA 1.094 55.059 54.000 -0.059 0.000 0.847 296 D CB -0.499 40.248 40.800 -0.089 0.000 0.988 296 D HN 0.586 nan 8.370 nan 0.000 0.480 297 Q N -0.198 119.463 119.800 -0.231 0.000 2.152 297 Q HA -0.146 4.193 4.340 -0.002 0.000 0.206 297 Q C 2.159 178.178 176.000 0.032 0.000 0.985 297 Q CA 1.083 56.680 55.803 -0.344 0.000 0.863 297 Q CB -0.051 28.441 28.738 -0.409 0.000 0.904 297 Q HN 0.328 nan 8.270 nan 0.000 0.422 298 M N -0.195 119.426 119.600 0.035 0.000 2.081 298 M HA -0.115 4.364 4.480 -0.002 0.000 0.261 298 M C 2.335 178.715 176.300 0.133 0.000 1.075 298 M CA 1.195 56.550 55.300 0.093 0.000 1.133 298 M CB -0.729 31.905 32.600 0.057 0.000 1.330 298 M HN 0.087 nan 8.290 nan 0.000 0.414 299 S N 1.487 117.260 115.700 0.122 0.000 2.359 299 S HA -0.150 4.319 4.470 -0.002 0.000 0.223 299 S C 2.043 176.734 174.600 0.151 0.000 1.039 299 S CA 1.363 59.660 58.200 0.160 0.000 1.042 299 S CB -0.655 62.636 63.200 0.153 0.000 0.915 299 S HN 0.362 nan 8.310 nan 0.000 0.439 300 L N 0.795 122.105 121.223 0.144 0.000 2.012 300 L HA -0.145 4.194 4.340 -0.002 0.000 0.210 300 L C 2.393 179.408 176.870 0.240 0.000 1.073 300 L CA 1.230 56.182 54.840 0.187 0.000 0.748 300 L CB -0.550 41.663 42.059 0.257 0.000 0.891 300 L HN 0.288 nan 8.230 nan 0.000 0.431 301 L N -0.972 120.420 121.223 0.282 0.000 2.056 301 L HA -0.226 4.113 4.340 -0.002 0.000 0.207 301 L C 2.713 179.780 176.870 0.330 0.000 1.078 301 L CA 1.199 56.214 54.840 0.291 0.000 0.749 301 L CB -0.382 41.836 42.059 0.265 0.000 0.901 301 L HN 0.349 nan 8.230 nan 0.000 0.433 302 Q N -0.920 119.044 119.800 0.274 0.000 2.170 302 Q HA -0.181 4.158 4.340 -0.002 0.000 0.203 302 Q C 2.354 178.608 176.000 0.423 0.000 0.976 302 Q CA 1.607 57.604 55.803 0.323 0.000 0.858 302 Q CB 0.067 28.944 28.738 0.232 0.000 0.907 302 Q HN 0.426 nan 8.270 nan 0.000 0.433 303 S N -0.097 115.772 115.700 0.281 0.000 2.348 303 S HA -0.040 4.429 4.470 -0.002 0.000 0.219 303 S C 1.835 176.511 174.600 0.126 0.000 1.033 303 S CA 0.971 59.279 58.200 0.181 0.000 0.974 303 S CB -0.008 63.253 63.200 0.101 0.000 0.868 303 S HN 0.476 nan 8.310 nan 0.000 0.459 304 A N 1.916 124.836 122.820 0.167 0.000 2.081 304 A HA 0.033 4.352 4.320 -0.002 0.000 0.214 304 A C 1.908 179.513 177.584 0.035 0.000 1.158 304 A CA 0.628 52.715 52.037 0.085 0.000 0.724 304 A CB -0.805 18.273 19.000 0.129 0.000 0.826 304 A HN 0.822 nan 8.150 nan 0.000 0.463 305 W N -0.494 120.841 121.300 0.058 0.000 2.304 305 W HA -0.326 4.333 4.660 -0.002 0.000 0.315 305 W C 1.602 178.125 176.519 0.006 0.000 1.233 305 W CA 1.872 59.237 57.345 0.034 0.000 1.261 305 W CB -1.358 28.121 29.460 0.032 0.000 1.150 305 W HN 0.353 nan 8.180 nan 0.000 0.494 306 M N 1.843 120.932 119.600 -0.851 0.000 2.159 306 M HA -0.149 4.330 4.480 -0.002 0.000 0.263 306 M C 2.162 178.289 176.300 -0.289 0.000 1.063 306 M CA 2.125 56.995 55.300 -0.717 0.000 1.110 306 M CB -0.752 31.250 32.600 -0.996 0.000 1.374 306 M HN 0.082 nan 8.290 nan 0.000 0.411 307 E N -0.287 119.777 120.200 -0.226 0.000 2.118 307 E HA -0.208 4.141 4.350 -0.002 0.000 0.195 307 E C 1.972 178.541 176.600 -0.052 0.000 0.992 307 E CA 1.742 58.083 56.400 -0.098 0.000 0.804 307 E CB -0.333 29.329 29.700 -0.063 0.000 0.741 307 E HN 0.591 nan 8.360 nan 0.000 0.458 308 I N 0.675 121.216 120.570 -0.048 0.000 2.439 308 I HA -0.231 3.938 4.170 -0.002 0.000 0.251 308 I C 2.235 178.318 176.117 -0.057 0.000 1.139 308 I CA 0.616 61.871 61.300 -0.075 0.000 1.438 308 I CB -0.132 37.825 38.000 -0.072 0.000 1.085 308 I HN 0.103 nan 8.210 nan 0.000 0.427 309 L N 0.516 121.732 121.223 -0.012 0.000 1.994 309 L HA -0.219 4.120 4.340 -0.002 0.000 0.208 309 L C 2.530 179.427 176.870 0.046 0.000 1.071 309 L CA 1.625 56.479 54.840 0.024 0.000 0.745 309 L CB -0.424 41.661 42.059 0.044 0.000 0.892 309 L HN 0.184 nan 8.230 nan 0.000 0.431 310 I N -0.786 119.799 120.570 0.025 0.000 2.315 310 I HA -0.286 3.883 4.170 -0.002 0.000 0.248 310 I C 2.450 178.615 176.117 0.081 0.000 1.117 310 I CA 0.849 62.180 61.300 0.052 0.000 1.404 310 I CB -0.112 37.899 38.000 0.018 0.000 1.071 310 I HN 0.217 nan 8.210 nan 0.000 0.419 311 L N 1.117 122.398 121.223 0.096 0.000 2.046 311 L HA -0.085 4.254 4.340 -0.002 0.000 0.208 311 L C 2.385 179.430 176.870 0.291 0.000 1.077 311 L CA 2.062 57.015 54.840 0.188 0.000 0.747 311 L CB -1.311 40.829 42.059 0.136 0.000 0.896 311 L HN 0.213 nan 8.230 nan 0.000 0.432 312 G N -0.913 108.026 108.800 0.233 0.000 2.672 312 G HA2 -0.372 3.587 3.960 -0.002 0.000 0.218 312 G HA3 -0.372 3.587 3.960 -0.002 0.000 0.218 312 G C 1.721 176.656 174.900 0.059 0.000 1.238 312 G CA 1.582 46.803 45.100 0.203 0.000 0.791 312 G HN 0.362 nan 8.290 nan 0.000 0.606 313 V N 0.419 120.348 119.914 0.024 0.000 2.287 313 V HA -0.198 3.921 4.120 -0.002 0.000 0.248 313 V C 3.074 179.092 176.094 -0.127 0.000 1.053 313 V CA 2.381 64.621 62.300 -0.099 0.000 1.027 313 V CB -0.461 31.247 31.823 -0.193 0.000 0.646 313 V HN 0.227 nan 8.190 nan 0.000 0.447 314 V N -0.439 119.455 119.914 -0.035 0.000 2.250 314 V HA -0.340 3.778 4.120 -0.002 0.000 0.250 314 V C 2.232 178.293 176.094 -0.055 0.000 1.060 314 V CA 2.948 65.251 62.300 0.004 0.000 1.030 314 V CB -1.088 30.828 31.823 0.154 0.000 0.643 314 V HN 0.766 nan 8.190 nan 0.000 0.445 315 Y N 1.237 121.370 120.300 -0.278 0.000 2.114 315 Y HA -0.215 4.335 4.550 -0.001 0.000 0.284 315 Y C 2.731 178.412 175.900 -0.365 0.000 1.143 315 Y CA 1.808 59.596 58.100 -0.520 0.000 1.135 315 Y CB -0.320 37.318 38.460 -1.370 0.000 0.980 315 Y HN 0.107 nan 8.280 nan 0.000 0.499 316 R N -0.630 119.696 120.500 -0.289 0.000 2.241 316 R HA -0.099 4.240 4.340 -0.002 0.000 0.224 316 R C 1.835 178.014 176.300 -0.201 0.000 1.101 316 R CA 1.268 57.217 56.100 -0.252 0.000 0.995 316 R CB -0.340 29.856 30.300 -0.172 0.000 0.870 316 R HN 0.245 nan 8.270 nan 0.000 0.463 317 S N 0.647 116.223 115.700 -0.207 0.000 2.575 317 S HA 0.135 4.604 4.470 -0.002 0.000 0.215 317 S C 1.700 176.300 174.600 -0.000 0.000 0.966 317 S CA -0.004 58.125 58.200 -0.119 0.000 0.911 317 S CB 0.137 63.222 63.200 -0.193 0.000 0.780 317 S HN 0.201 nan 8.310 nan 0.000 0.514 318 L N 1.869 123.016 121.223 -0.127 0.000 2.046 318 L HA -0.105 4.234 4.340 -0.002 0.000 0.208 318 L C 2.435 179.257 176.870 -0.079 0.000 1.077 318 L CA 1.471 56.234 54.840 -0.128 0.000 0.747 318 L CB -0.598 41.296 42.059 -0.276 0.000 0.896 318 L HN 0.429 nan 8.230 nan 0.000 0.432 319 S N -1.549 114.094 115.700 -0.095 0.000 2.631 319 S HA 0.128 4.597 4.470 -0.002 0.000 0.217 319 S C 0.263 174.682 174.600 -0.302 0.000 0.958 319 S CA -0.437 57.643 58.200 -0.200 0.000 0.920 319 S CB -0.381 62.646 63.200 -0.289 0.000 0.776 319 S HN 0.069 nan 8.310 nan 0.000 0.517 320 F N 1.563 121.442 119.950 -0.117 0.000 2.497 320 F HA 0.580 5.106 4.527 -0.002 0.000 0.331 320 F C 0.664 176.414 175.800 -0.084 0.000 1.060 320 F CA -1.051 56.890 58.000 -0.098 0.000 0.989 320 F CB 1.027 39.960 39.000 -0.112 0.000 1.245 320 F HN -0.017 nan 8.300 nan 0.000 0.486 321 E N 1.495 121.771 120.200 0.126 0.000 2.129 321 E HA 0.142 4.490 4.350 -0.002 0.000 0.268 321 E C -0.853 175.773 176.600 0.043 0.000 0.900 321 E CA -0.150 56.279 56.400 0.048 0.000 0.755 321 E CB 1.047 30.756 29.700 0.015 0.000 1.117 321 E HN 0.565 nan 8.360 nan 0.000 0.410 322 D N 2.413 122.821 120.400 0.013 0.000 2.811 322 D HA -0.214 4.425 4.640 -0.002 0.000 0.231 322 D C -0.423 175.861 176.300 -0.027 0.000 1.157 322 D CA 1.321 55.315 54.000 -0.010 0.000 0.716 322 D CB -0.637 40.158 40.800 -0.010 0.000 1.077 322 D HN 0.528 nan 8.370 nan 0.000 0.428 323 E N -0.719 119.457 120.200 -0.039 0.000 2.340 323 E HA 0.667 5.016 4.350 -0.002 0.000 0.273 323 E C -0.290 176.173 176.600 -0.227 0.000 0.891 323 E CA -0.777 55.551 56.400 -0.121 0.000 0.757 323 E CB 2.126 31.761 29.700 -0.108 0.000 1.231 323 E HN -0.028 nan 8.360 nan 0.000 0.439 324 L N 1.868 122.899 121.223 -0.321 0.000 2.341 324 L HA 0.455 4.794 4.340 -0.002 0.000 0.278 324 L C -0.819 175.700 176.870 -0.585 0.000 1.005 324 L CA -1.026 53.536 54.840 -0.464 0.000 0.818 324 L CB 1.879 43.630 42.059 -0.513 0.000 1.259 324 L HN 0.313 nan 8.230 nan 0.000 0.418 325 V N 3.957 123.506 119.914 -0.608 0.000 2.218 325 V HA 0.069 4.188 4.120 -0.002 0.000 0.261 325 V C 0.365 176.247 176.094 -0.353 0.000 1.142 325 V CA -0.213 61.780 62.300 -0.512 0.000 0.965 325 V CB -0.124 31.355 31.823 -0.573 0.000 1.190 325 V HN 0.642 nan 8.190 nan 0.000 0.478 326 Y N 2.201 122.430 120.300 -0.119 0.000 2.352 326 Y HA 0.225 4.774 4.550 -0.002 0.000 0.292 326 Y C 1.339 177.215 175.900 -0.040 0.000 1.136 326 Y CA 1.041 59.120 58.100 -0.034 0.000 1.227 326 Y CB 0.168 38.670 38.460 0.070 0.000 0.991 326 Y HN 0.630 nan 8.280 nan 0.000 0.545 327 A N -1.368 121.498 122.820 0.077 0.000 2.564 327 A HA 0.422 4.741 4.320 -0.002 0.000 0.291 327 A C -0.103 177.439 177.584 -0.069 0.000 1.102 327 A CA -0.402 51.611 52.037 -0.040 0.000 0.660 327 A CB 0.111 19.111 19.000 -0.001 0.000 1.283 327 A HN -0.021 nan 8.150 nan 0.000 0.430 328 D N 0.484 120.803 120.400 -0.135 0.000 2.178 328 D HA -0.083 4.556 4.640 -0.002 0.000 0.201 328 D C 0.891 177.241 176.300 0.083 0.000 0.980 328 D CA 2.032 56.017 54.000 -0.025 0.000 0.842 328 D CB 0.114 40.923 40.800 0.016 0.000 0.948 328 D HN 0.642 nan 8.370 nan 0.000 0.472 329 D N -1.503 118.993 120.400 0.159 0.000 2.342 329 D HA -0.079 4.560 4.640 -0.002 0.000 0.221 329 D C -0.515 175.938 176.300 0.255 0.000 1.101 329 D CA -0.376 53.745 54.000 0.201 0.000 0.837 329 D CB -0.320 40.629 40.800 0.247 0.000 0.938 329 D HN 0.151 nan 8.370 nan 0.000 0.508 330 Y N 0.666 120.982 120.300 0.027 0.000 2.359 330 Y HA 0.396 4.946 4.550 -0.001 0.000 0.336 330 Y C -1.511 174.395 175.900 0.010 0.000 1.098 330 Y CA -1.138 56.981 58.100 0.033 0.000 1.272 330 Y CB 0.658 39.151 38.460 0.055 0.000 1.112 330 Y HN -0.156 nan 8.280 nan 0.000 0.481 331 I N 6.230 126.643 120.570 -0.262 0.000 2.406 331 I HA 0.452 4.620 4.170 -0.002 0.000 0.290 331 I C -0.596 175.313 176.117 -0.347 0.000 0.999 331 I CA -0.684 60.431 61.300 -0.308 0.000 1.124 331 I CB 1.658 39.485 38.000 -0.289 0.000 1.289 331 I HN 0.462 nan 8.210 nan 0.000 0.441 332 M N 5.884 125.309 119.600 -0.291 0.000 2.149 332 M HA 0.291 4.770 4.480 -0.002 0.000 0.342 332 M C -0.962 175.248 176.300 -0.149 0.000 1.068 332 M CA -0.736 54.440 55.300 -0.207 0.000 0.991 332 M CB 1.432 33.990 32.600 -0.070 0.000 1.596 332 M HN 0.521 nan 8.290 nan 0.000 0.439 333 D N 0.535 120.869 120.400 -0.111 0.000 2.494 333 D HA 0.194 4.832 4.640 -0.002 0.000 0.259 333 D C 0.640 176.913 176.300 -0.046 0.000 1.109 333 D CA -0.674 53.283 54.000 -0.071 0.000 1.040 333 D CB 0.715 41.483 40.800 -0.054 0.000 1.175 333 D HN 0.612 nan 8.370 nan 0.000 0.584 334 E N -0.645 119.536 120.200 -0.031 0.000 2.086 334 E HA -0.290 4.059 4.350 -0.002 0.000 0.200 334 E C 0.693 177.284 176.600 -0.014 0.000 1.012 334 E CA 1.901 58.289 56.400 -0.019 0.000 0.812 334 E CB -0.046 29.645 29.700 -0.015 0.000 0.743 334 E HN 0.490 nan 8.360 nan 0.000 0.453 335 D N -0.508 119.883 120.400 -0.015 0.000 2.224 335 D HA -0.098 4.541 4.640 -0.002 0.000 0.205 335 D C 1.889 178.185 176.300 -0.006 0.000 0.965 335 D CA 0.672 54.667 54.000 -0.008 0.000 0.852 335 D CB 0.022 40.817 40.800 -0.008 0.000 0.947 335 D HN 0.220 nan 8.370 nan 0.000 0.494 336 Q N -0.124 119.665 119.800 -0.018 0.000 2.083 336 Q HA -0.005 4.334 4.340 -0.002 0.000 0.198 336 Q C 1.958 177.961 176.000 0.004 0.000 0.969 336 Q CA 0.967 56.761 55.803 -0.017 0.000 0.838 336 Q CB 0.105 28.804 28.738 -0.064 0.000 0.900 336 Q HN 0.116 nan 8.270 nan 0.000 0.436 337 S N 0.696 116.398 115.700 0.003 0.000 2.447 337 S HA -0.095 4.374 4.470 -0.002 0.000 0.233 337 S C 1.549 176.164 174.600 0.025 0.000 1.006 337 S CA 0.884 59.099 58.200 0.025 0.000 0.957 337 S CB 0.001 63.214 63.200 0.022 0.000 0.773 337 S HN 0.246 nan 8.310 nan 0.000 0.507 338 K N 0.981 121.390 120.400 0.015 0.000 2.057 338 K HA 0.093 4.412 4.320 -0.002 0.000 0.206 338 K C 1.876 178.491 176.600 0.025 0.000 1.050 338 K CA 0.871 57.167 56.287 0.016 0.000 0.935 338 K CB -0.213 32.292 32.500 0.009 0.000 0.715 338 K HN 0.295 nan 8.250 nan 0.000 0.439 339 L N 0.133 121.372 121.223 0.027 0.000 2.093 339 L HA -0.113 4.226 4.340 -0.002 0.000 0.208 339 L C 2.341 179.238 176.870 0.046 0.000 1.085 339 L CA 0.987 55.847 54.840 0.033 0.000 0.755 339 L CB -0.437 41.642 42.059 0.034 0.000 0.904 339 L HN 0.188 nan 8.230 nan 0.000 0.435 340 A N -0.389 122.465 122.820 0.056 0.000 2.169 340 A HA 0.214 4.533 4.320 -0.002 0.000 0.212 340 A C 1.712 179.347 177.584 0.084 0.000 1.153 340 A CA 0.761 52.841 52.037 0.072 0.000 0.756 340 A CB -0.448 18.604 19.000 0.086 0.000 0.813 340 A HN 0.520 nan 8.150 nan 0.000 0.471 341 G N -1.043 107.798 108.800 0.069 0.000 2.198 341 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.257 341 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.257 341 G C 0.365 175.314 174.900 0.081 0.000 1.042 341 G CA 0.510 45.653 45.100 0.072 0.000 0.791 341 G HN 0.553 nan 8.290 nan 0.000 0.502 342 L N -0.633 120.631 121.223 0.068 0.000 2.818 342 L HA 0.322 4.661 4.340 -0.002 0.000 0.243 342 L C 2.347 179.221 176.870 0.008 0.000 1.185 342 L CA -0.326 54.545 54.840 0.052 0.000 0.988 342 L CB 0.163 42.284 42.059 0.104 0.000 1.292 342 L HN 0.277 nan 8.230 nan 0.000 0.519 343 L N 0.575 121.796 121.223 -0.003 0.000 1.990 343 L HA -0.253 4.086 4.340 -0.002 0.000 0.213 343 L C 1.625 178.479 176.870 -0.027 0.000 1.072 343 L CA 2.290 57.124 54.840 -0.010 0.000 0.755 343 L CB -0.350 41.703 42.059 -0.011 0.000 0.889 343 L HN 0.285 nan 8.230 nan 0.000 0.432 344 D N -0.947 119.421 120.400 -0.054 0.000 2.117 344 D HA -0.198 4.441 4.640 -0.002 0.000 0.197 344 D C 2.047 178.311 176.300 -0.061 0.000 0.987 344 D CA 1.441 55.403 54.000 -0.063 0.000 0.829 344 D CB -0.208 40.538 40.800 -0.090 0.000 0.961 344 D HN 0.308 nan 8.370 nan 0.000 0.460 345 L N 0.692 121.869 121.223 -0.077 0.000 2.072 345 L HA -0.010 4.329 4.340 -0.002 0.000 0.205 345 L C 1.381 178.257 176.870 0.010 0.000 1.079 345 L CA 1.679 56.493 54.840 -0.043 0.000 0.752 345 L CB -0.629 41.404 42.059 -0.043 0.000 0.906 345 L HN -0.105 nan 8.230 nan 0.000 0.436 346 N N 0.022 118.739 118.700 0.028 0.000 2.216 346 N HA -0.137 4.602 4.740 -0.002 0.000 0.183 346 N C 1.600 177.109 175.510 -0.001 0.000 1.017 346 N CA 1.051 54.125 53.050 0.039 0.000 0.861 346 N CB -0.449 38.073 38.487 0.057 0.000 0.986 346 N HN 0.324 nan 8.380 nan 0.000 0.428 347 N N 0.843 119.537 118.700 -0.011 0.000 2.149 347 N HA -0.069 4.670 4.740 -0.002 0.000 0.188 347 N C 1.506 177.002 175.510 -0.023 0.000 1.019 347 N CA 1.144 54.182 53.050 -0.021 0.000 0.857 347 N CB -0.391 38.083 38.487 -0.023 0.000 0.997 347 N HN 0.260 nan 8.380 nan 0.000 0.426 348 A N 0.863 123.671 122.820 -0.021 0.000 1.877 348 A HA -0.058 4.261 4.320 -0.002 0.000 0.216 348 A C 2.273 179.846 177.584 -0.018 0.000 1.186 348 A CA 0.966 52.990 52.037 -0.022 0.000 0.620 348 A CB -0.738 18.250 19.000 -0.020 0.000 0.822 348 A HN 0.244 nan 8.150 nan 0.000 0.443 349 I N -0.262 120.303 120.570 -0.007 0.000 2.335 349 I HA -0.265 3.903 4.170 -0.002 0.000 0.251 349 I C 2.145 178.248 176.117 -0.022 0.000 1.129 349 I CA 1.047 62.344 61.300 -0.005 0.000 1.402 349 I CB -0.233 37.771 38.000 0.007 0.000 1.069 349 I HN 0.291 nan 8.210 nan 0.000 0.424 350 L N -0.259 120.945 121.223 -0.032 0.000 2.313 350 L HA -0.152 4.187 4.340 -0.002 0.000 0.214 350 L C 2.531 179.379 176.870 -0.036 0.000 1.119 350 L CA 0.767 55.584 54.840 -0.037 0.000 0.809 350 L CB -0.427 41.609 42.059 -0.038 0.000 0.933 350 L HN 0.317 nan 8.230 nan 0.000 0.449 351 Q N 0.295 120.071 119.800 -0.040 0.000 2.124 351 Q HA -0.199 4.140 4.340 -0.002 0.000 0.202 351 Q C 2.341 178.293 176.000 -0.080 0.000 0.977 351 Q CA 1.343 57.114 55.803 -0.053 0.000 0.850 351 Q CB 0.087 28.795 28.738 -0.050 0.000 0.901 351 Q HN 0.518 nan 8.270 nan 0.000 0.429 352 L N -0.674 120.506 121.223 -0.071 0.000 2.072 352 L HA -0.156 4.183 4.340 -0.002 0.000 0.205 352 L C 2.269 179.100 176.870 -0.064 0.000 1.079 352 L CA 0.506 55.278 54.840 -0.114 0.000 0.752 352 L CB -0.141 41.906 42.059 -0.020 0.000 0.906 352 L HN 0.110 nan 8.230 nan 0.000 0.436 353 V N 0.213 120.137 119.914 0.017 0.000 2.255 353 V HA -0.372 3.747 4.120 -0.002 0.000 0.247 353 V C 2.520 178.625 176.094 0.019 0.000 1.051 353 V CA 2.168 64.499 62.300 0.052 0.000 1.018 353 V CB -0.577 31.248 31.823 0.003 0.000 0.641 353 V HN 0.479 nan 8.190 nan 0.000 0.445 354 K N -0.003 120.383 120.400 -0.023 0.000 2.113 354 K HA -0.288 4.031 4.320 -0.002 0.000 0.208 354 K C 2.261 178.835 176.600 -0.043 0.000 1.047 354 K CA 2.049 58.318 56.287 -0.030 0.000 0.928 354 K CB -0.150 32.327 32.500 -0.039 0.000 0.716 354 K HN 0.395 nan 8.250 nan 0.000 0.446 355 K N -0.578 119.762 120.400 -0.100 0.000 1.991 355 K HA -0.128 4.191 4.320 -0.002 0.000 0.207 355 K C 2.122 178.672 176.600 -0.083 0.000 1.045 355 K CA 1.442 57.640 56.287 -0.148 0.000 0.937 355 K CB -0.206 32.120 32.500 -0.291 0.000 0.720 355 K HN 0.106 nan 8.250 nan 0.000 0.438 356 Y N 1.707 122.009 120.300 0.004 0.000 2.256 356 Y HA -0.200 4.349 4.550 -0.002 0.000 0.288 356 Y C 2.163 178.064 175.900 0.001 0.000 1.155 356 Y CA 1.164 59.273 58.100 0.016 0.000 1.203 356 Y CB -0.270 38.214 38.460 0.039 0.000 0.980 356 Y HN 0.069 nan 8.280 nan 0.000 0.530 357 K N -0.187 120.288 120.400 0.125 0.000 2.044 357 K HA -0.190 4.129 4.320 -0.002 0.000 0.210 357 K C 2.215 178.839 176.600 0.040 0.000 1.049 357 K CA 1.845 58.164 56.287 0.052 0.000 0.927 357 K CB -0.348 32.162 32.500 0.017 0.000 0.713 357 K HN 0.250 nan 8.250 nan 0.000 0.443 358 S N 1.306 117.023 115.700 0.028 0.000 2.370 358 S HA -0.147 4.322 4.470 -0.002 0.000 0.226 358 S C 1.847 176.465 174.600 0.030 0.000 1.033 358 S CA 1.563 59.773 58.200 0.017 0.000 1.011 358 S CB -0.181 63.019 63.200 -0.000 0.000 0.852 358 S HN 0.317 nan 8.310 nan 0.000 0.457 359 M N 0.568 120.201 119.600 0.055 0.000 2.619 359 M HA 0.145 4.624 4.480 -0.002 0.000 0.251 359 M C -0.127 176.205 176.300 0.055 0.000 1.106 359 M CA 0.500 55.835 55.300 0.057 0.000 1.086 359 M CB -0.337 32.323 32.600 0.100 0.000 1.465 359 M HN 0.043 nan 8.290 nan 0.000 0.506 360 K N 1.373 121.811 120.400 0.065 0.000 3.244 360 K HA -0.149 4.170 4.320 -0.002 0.000 0.270 360 K C -0.526 176.125 176.600 0.085 0.000 1.016 360 K CA -0.120 56.206 56.287 0.063 0.000 0.754 360 K CB -2.015 30.523 32.500 0.063 0.000 1.326 360 K HN 0.238 nan 8.250 nan 0.000 0.465 361 L N 1.725 123.013 121.223 0.108 0.000 2.525 361 L HA -0.019 4.320 4.340 -0.002 0.000 0.278 361 L C 0.427 177.393 176.870 0.160 0.000 1.218 361 L CA 1.113 56.024 54.840 0.119 0.000 0.878 361 L CB 0.382 42.489 42.059 0.079 0.000 1.127 361 L HN 0.171 nan 8.230 nan 0.000 0.492 362 E N 3.611 123.918 120.200 0.180 0.000 2.263 362 E HA 0.209 4.557 4.350 -0.002 0.000 0.264 362 E C 0.030 176.733 176.600 0.172 0.000 0.923 362 E CA -0.823 55.703 56.400 0.210 0.000 0.802 362 E CB 1.684 31.529 29.700 0.241 0.000 1.228 362 E HN 0.518 nan 8.360 nan 0.000 0.417 363 K N 1.068 121.569 120.400 0.169 0.000 2.103 363 K HA -0.218 4.101 4.320 -0.002 0.000 0.207 363 K C 1.231 177.795 176.600 -0.061 0.000 1.048 363 K CA 1.579 57.875 56.287 0.016 0.000 0.930 363 K CB 0.136 32.681 32.500 0.075 0.000 0.716 363 K HN 0.381 nan 8.250 nan 0.000 0.444 364 E N 0.436 120.583 120.200 -0.089 0.000 2.209 364 E HA -0.180 4.169 4.350 -0.002 0.000 0.196 364 E C 1.434 177.801 176.600 -0.388 0.000 0.993 364 E CA 1.444 57.665 56.400 -0.299 0.000 0.819 364 E CB 0.125 29.506 29.700 -0.531 0.000 0.745 364 E HN 0.429 nan 8.360 nan 0.000 0.477 365 E N -0.920 119.142 120.200 -0.230 0.000 2.166 365 E HA -0.026 4.323 4.350 -0.002 0.000 0.192 365 E C 1.558 178.084 176.600 -0.122 0.000 0.967 365 E CA 0.070 56.378 56.400 -0.155 0.000 0.840 365 E CB -0.132 29.560 29.700 -0.013 0.000 0.795 365 E HN 0.172 nan 8.360 nan 0.000 0.470 366 F N 2.712 122.476 119.950 -0.311 0.000 2.025 366 F HA -0.285 4.242 4.527 -0.001 0.000 0.297 366 F C 2.267 177.874 175.800 -0.322 0.000 1.132 366 F CA 1.922 59.662 58.000 -0.434 0.000 1.191 366 F CB -0.805 37.665 39.000 -0.882 0.000 0.963 366 F HN -0.074 nan 8.300 nan 0.000 0.481 367 V N -1.838 117.773 119.914 -0.505 0.000 2.332 367 V HA -0.249 3.870 4.120 -0.002 0.000 0.248 367 V C 2.047 177.990 176.094 -0.252 0.000 1.055 367 V CA 2.531 64.547 62.300 -0.473 0.000 1.038 367 V CB -1.801 29.898 31.823 -0.208 0.000 0.651 367 V HN 0.488 nan 8.190 nan 0.000 0.450 368 T N 0.736 115.170 114.554 -0.200 0.000 2.777 368 T HA 0.050 4.399 4.350 -0.002 0.000 0.266 368 T C 1.945 176.587 174.700 -0.097 0.000 1.040 368 T CA 1.867 63.895 62.100 -0.120 0.000 1.141 368 T CB -0.333 68.458 68.868 -0.128 0.000 0.868 368 T HN 0.395 nan 8.240 nan 0.000 0.444 369 L N 0.464 121.603 121.223 -0.139 0.000 2.093 369 L HA -0.072 4.266 4.340 -0.002 0.000 0.208 369 L C 2.714 179.518 176.870 -0.110 0.000 1.085 369 L CA 1.325 56.106 54.840 -0.098 0.000 0.755 369 L CB -0.377 41.633 42.059 -0.082 0.000 0.904 369 L HN 0.238 nan 8.230 nan 0.000 0.435 370 K N -0.126 120.130 120.400 -0.240 0.000 2.063 370 K HA -0.215 4.104 4.320 -0.002 0.000 0.208 370 K C 2.151 178.809 176.600 0.096 0.000 1.048 370 K CA 1.546 57.721 56.287 -0.187 0.000 0.928 370 K CB -0.217 31.982 32.500 -0.502 0.000 0.713 370 K HN 0.302 nan 8.250 nan 0.000 0.442 371 A N 1.599 124.500 122.820 0.135 0.000 1.858 371 A HA -0.166 4.153 4.320 -0.002 0.000 0.216 371 A C 2.125 179.739 177.584 0.049 0.000 1.190 371 A CA 1.344 53.448 52.037 0.111 0.000 0.617 371 A CB -0.625 18.383 19.000 0.013 0.000 0.827 371 A HN 0.194 nan 8.150 nan 0.000 0.443 372 I N -0.262 120.322 120.570 0.023 0.000 2.208 372 I HA -0.334 3.835 4.170 -0.002 0.000 0.245 372 I C 2.979 179.111 176.117 0.025 0.000 1.097 372 I CA 1.118 62.428 61.300 0.016 0.000 1.363 372 I CB -0.364 37.633 38.000 -0.004 0.000 1.051 372 I HN 0.402 nan 8.210 nan 0.000 0.413 373 A N 0.673 123.509 122.820 0.028 0.000 1.877 373 A HA -0.236 4.083 4.320 -0.002 0.000 0.216 373 A C 2.243 179.861 177.584 0.057 0.000 1.186 373 A CA 1.538 53.594 52.037 0.032 0.000 0.620 373 A CB -0.871 18.143 19.000 0.022 0.000 0.822 373 A HN 0.378 nan 8.150 nan 0.000 0.443 374 L N -0.189 121.088 121.223 0.089 0.000 2.043 374 L HA -0.151 4.188 4.340 -0.002 0.000 0.212 374 L C 2.594 179.536 176.870 0.119 0.000 1.075 374 L CA 2.440 57.351 54.840 0.119 0.000 0.752 374 L CB -0.707 41.422 42.059 0.117 0.000 0.891 374 L HN 0.350 nan 8.230 nan 0.000 0.432 375 A N -1.178 121.697 122.820 0.092 0.000 1.970 375 A HA -0.107 4.211 4.320 -0.002 0.000 0.216 375 A C 1.832 179.451 177.584 0.059 0.000 1.170 375 A CA 1.226 53.316 52.037 0.089 0.000 0.645 375 A CB -0.598 18.445 19.000 0.071 0.000 0.816 375 A HN 0.549 nan 8.150 nan 0.000 0.447 376 N N 0.020 118.744 118.700 0.041 0.000 2.376 376 N HA 0.038 4.776 4.740 -0.002 0.000 0.249 376 N C 0.861 176.384 175.510 0.021 0.000 1.140 376 N CA 0.634 53.697 53.050 0.022 0.000 0.870 376 N CB -0.066 38.423 38.487 0.003 0.000 1.124 376 N HN 0.318 nan 8.380 nan 0.000 0.505 377 S N -1.139 114.582 115.700 0.036 0.000 2.603 377 S HA 0.030 4.499 4.470 -0.002 0.000 0.220 377 S C 0.064 174.672 174.600 0.013 0.000 0.967 377 S CA -0.233 57.986 58.200 0.032 0.000 0.920 377 S CB -0.040 63.196 63.200 0.060 0.000 0.773 377 S HN 0.267 nan 8.310 nan 0.000 0.529 378 D N 1.488 121.890 120.400 0.003 0.000 2.723 378 D HA -0.142 4.497 4.640 -0.002 0.000 0.236 378 D C -0.128 176.147 176.300 -0.041 0.000 1.138 378 D CA 0.961 54.952 54.000 -0.015 0.000 0.676 378 D CB -1.573 39.220 40.800 -0.012 0.000 1.069 378 D HN 0.563 nan 8.370 nan 0.000 0.430 379 S N -0.783 114.883 115.700 -0.056 0.000 2.572 379 S HA 0.231 4.700 4.470 -0.002 0.000 0.279 379 S C 1.533 176.001 174.600 -0.219 0.000 1.341 379 S CA -0.248 57.864 58.200 -0.146 0.000 1.043 379 S CB 1.071 64.198 63.200 -0.122 0.000 0.887 379 S HN 0.250 nan 8.310 nan 0.000 0.516 380 M N 2.378 121.732 119.600 -0.411 0.000 2.419 380 M HA 0.003 4.482 4.480 -0.002 0.000 0.264 380 M C -0.040 176.134 176.300 -0.210 0.000 1.082 380 M CA 0.978 56.102 55.300 -0.293 0.000 1.119 380 M CB -0.103 32.370 32.600 -0.211 0.000 1.398 380 M HN 0.846 nan 8.290 nan 0.000 0.453 381 H N -1.517 117.567 119.070 0.023 0.000 2.429 381 H HA 0.375 4.930 4.556 -0.002 0.000 0.237 381 H C -0.840 174.494 175.328 0.011 0.000 1.378 381 H CA -0.931 55.127 56.048 0.015 0.000 1.170 381 H CB -0.489 29.283 29.762 0.016 0.000 1.671 381 H HN -0.025 nan 8.280 nan 0.000 0.541 382 I N 1.414 122.007 120.570 0.038 0.000 2.529 382 I HA 0.042 4.210 4.170 -0.002 0.000 0.284 382 I C 1.271 177.407 176.117 0.032 0.000 1.082 382 I CA 0.110 61.428 61.300 0.029 0.000 1.406 382 I CB 0.934 38.934 38.000 0.001 0.000 1.405 382 I HN 0.606 nan 8.210 nan 0.000 0.548 383 E N 2.672 122.884 120.200 0.021 0.000 2.014 383 E HA -0.115 4.234 4.350 -0.002 0.000 0.190 383 E C 0.042 176.641 176.600 -0.001 0.000 0.980 383 E CA 0.858 57.264 56.400 0.010 0.000 0.807 383 E CB 0.186 29.886 29.700 -0.000 0.000 0.770 383 E HN 0.524 nan 8.360 nan 0.000 0.451 384 D N 0.468 120.860 120.400 -0.013 0.000 2.428 384 D HA 0.076 4.715 4.640 -0.002 0.000 0.221 384 D C 0.637 176.929 176.300 -0.014 0.000 1.123 384 D CA -0.111 53.879 54.000 -0.016 0.000 0.869 384 D CB 1.643 42.427 40.800 -0.027 0.000 1.032 384 D HN -0.170 nan 8.370 nan 0.000 0.506 385 V N 3.901 123.811 119.914 -0.007 0.000 2.379 385 V HA -0.141 3.977 4.120 -0.002 0.000 0.245 385 V C 2.690 178.782 176.094 -0.004 0.000 1.044 385 V CA 2.336 64.633 62.300 -0.004 0.000 1.036 385 V CB -0.784 31.039 31.823 -0.001 0.000 0.664 385 V HN 0.700 nan 8.190 nan 0.000 0.453 386 E N 0.553 120.750 120.200 -0.005 0.000 2.058 386 E HA -0.280 4.069 4.350 -0.002 0.000 0.194 386 E C 2.261 178.857 176.600 -0.007 0.000 0.997 386 E CA 2.045 58.443 56.400 -0.004 0.000 0.801 386 E CB -1.041 28.656 29.700 -0.005 0.000 0.746 386 E HN 0.691 nan 8.360 nan 0.000 0.450 387 A N 0.226 123.037 122.820 -0.015 0.000 1.908 387 A HA -0.007 4.312 4.320 -0.002 0.000 0.218 387 A C 2.741 180.314 177.584 -0.019 0.000 1.181 387 A CA 1.955 53.979 52.037 -0.022 0.000 0.627 387 A CB -0.584 18.394 19.000 -0.036 0.000 0.818 387 A HN 0.504 nan 8.150 nan 0.000 0.445 388 V N 0.146 120.050 119.914 -0.017 0.000 2.427 388 V HA -0.273 3.846 4.120 -0.002 0.000 0.248 388 V C 2.656 178.756 176.094 0.011 0.000 1.051 388 V CA 2.024 64.321 62.300 -0.005 0.000 1.048 388 V CB -0.818 31.002 31.823 -0.005 0.000 0.666 388 V HN 0.605 nan 8.190 nan 0.000 0.456 389 Q N 0.072 119.878 119.800 0.010 0.000 2.050 389 Q HA -0.276 4.063 4.340 -0.002 0.000 0.202 389 Q C 2.350 178.365 176.000 0.024 0.000 0.980 389 Q CA 1.763 57.577 55.803 0.019 0.000 0.840 389 Q CB -0.298 28.449 28.738 0.016 0.000 0.898 389 Q HN 0.504 nan 8.270 nan 0.000 0.424 390 K N 1.414 121.822 120.400 0.013 0.000 2.057 390 K HA -0.175 4.144 4.320 -0.002 0.000 0.207 390 K C 1.893 178.503 176.600 0.015 0.000 1.049 390 K CA 0.862 57.156 56.287 0.011 0.000 0.931 390 K CB -0.548 31.952 32.500 -0.000 0.000 0.714 390 K HN 0.113 nan 8.250 nan 0.000 0.440 391 L N 1.294 122.526 121.223 0.015 0.000 2.012 391 L HA -0.208 4.131 4.340 -0.002 0.000 0.210 391 L C 2.202 179.095 176.870 0.038 0.000 1.073 391 L CA 1.867 56.721 54.840 0.024 0.000 0.748 391 L CB -0.690 41.389 42.059 0.033 0.000 0.891 391 L HN 0.369 nan 8.230 nan 0.000 0.431 392 Q N -0.697 119.131 119.800 0.045 0.000 2.077 392 Q HA -0.263 4.076 4.340 -0.002 0.000 0.206 392 Q C 1.996 178.055 176.000 0.098 0.000 0.989 392 Q CA 2.110 57.949 55.803 0.061 0.000 0.853 392 Q CB -0.302 28.468 28.738 0.053 0.000 0.907 392 Q HN 0.645 nan 8.270 nan 0.000 0.418 393 D N -0.391 120.060 120.400 0.085 0.000 2.084 393 D HA -0.127 4.512 4.640 -0.002 0.000 0.196 393 D C 2.024 178.359 176.300 0.058 0.000 0.985 393 D CA 1.092 55.144 54.000 0.087 0.000 0.826 393 D CB 0.029 40.851 40.800 0.037 0.000 0.978 393 D HN 0.055 nan 8.370 nan 0.000 0.456 394 V N 1.612 121.545 119.914 0.032 0.000 2.317 394 V HA -0.268 3.851 4.120 -0.002 0.000 0.251 394 V C 2.647 178.757 176.094 0.026 0.000 1.065 394 V CA 1.406 63.714 62.300 0.014 0.000 1.049 394 V CB -0.469 31.355 31.823 0.001 0.000 0.651 394 V HN 0.197 nan 8.190 nan 0.000 0.450 395 L N -1.251 120.000 121.223 0.047 0.000 2.044 395 L HA -0.163 4.176 4.340 -0.002 0.000 0.205 395 L C 2.511 179.446 176.870 0.108 0.000 1.075 395 L CA 1.969 56.840 54.840 0.051 0.000 0.747 395 L CB -0.825 41.257 42.059 0.039 0.000 0.903 395 L HN 0.457 nan 8.230 nan 0.000 0.435 396 H N 0.118 119.193 119.070 0.008 0.000 2.289 396 H HA -0.277 4.278 4.556 -0.002 0.000 0.296 396 H C 2.267 177.607 175.328 0.021 0.000 1.091 396 H CA 1.930 57.988 56.048 0.016 0.000 1.274 396 H CB 0.230 30.002 29.762 0.017 0.000 1.364 396 H HN 0.344 nan 8.280 nan 0.000 0.490 397 E N 0.155 120.355 120.200 -0.001 0.000 2.160 397 E HA -0.189 4.160 4.350 -0.002 0.000 0.195 397 E C 2.216 178.822 176.600 0.010 0.000 0.991 397 E CA 0.790 57.151 56.400 -0.065 0.000 0.810 397 E CB -0.108 29.555 29.700 -0.062 0.000 0.742 397 E HN 0.589 nan 8.360 nan 0.000 0.466 398 A N 0.981 123.824 122.820 0.038 0.000 1.873 398 A HA -0.146 4.173 4.320 -0.002 0.000 0.215 398 A C 2.110 179.749 177.584 0.091 0.000 1.186 398 A CA 1.158 53.220 52.037 0.041 0.000 0.616 398 A CB -0.686 18.320 19.000 0.011 0.000 0.823 398 A HN 0.365 nan 8.150 nan 0.000 0.442 399 L N -0.419 120.869 121.223 0.108 0.000 1.989 399 L HA -0.227 4.112 4.340 -0.002 0.000 0.211 399 L C 2.522 179.508 176.870 0.195 0.000 1.071 399 L CA 2.770 57.702 54.840 0.153 0.000 0.749 399 L CB -0.830 41.318 42.059 0.148 0.000 0.890 399 L HN 0.482 nan 8.230 nan 0.000 0.431 400 Q N -0.337 119.556 119.800 0.155 0.000 2.045 400 Q HA -0.240 4.099 4.340 -0.002 0.000 0.206 400 Q C 1.915 177.968 176.000 0.088 0.000 0.991 400 Q CA 2.386 58.252 55.803 0.106 0.000 0.851 400 Q CB -0.410 28.336 28.738 0.013 0.000 0.911 400 Q HN 0.578 nan 8.270 nan 0.000 0.418 401 D N -1.283 119.163 120.400 0.076 0.000 2.144 401 D HA -0.155 4.484 4.640 -0.002 0.000 0.199 401 D C 1.575 177.932 176.300 0.094 0.000 0.984 401 D CA 1.072 55.110 54.000 0.063 0.000 0.834 401 D CB -0.444 40.383 40.800 0.045 0.000 0.955 401 D HN 0.355 nan 8.370 nan 0.000 0.465 402 Y N 1.973 122.288 120.300 0.025 0.000 2.097 402 Y HA -0.216 4.333 4.550 -0.002 0.000 0.282 402 Y C 2.021 177.970 175.900 0.081 0.000 1.152 402 Y CA 1.625 59.750 58.100 0.042 0.000 1.136 402 Y CB 0.016 38.503 38.460 0.046 0.000 0.975 402 Y HN -0.151 nan 8.280 nan 0.000 0.498 403 E N 0.284 120.555 120.200 0.119 0.000 2.150 403 E HA -0.151 4.198 4.350 -0.002 0.000 0.193 403 E C 2.394 179.002 176.600 0.013 0.000 0.985 403 E CA 1.013 57.453 56.400 0.067 0.000 0.814 403 E CB -0.725 29.063 29.700 0.146 0.000 0.752 403 E HN 0.585 nan 8.360 nan 0.000 0.466 404 A N 0.869 123.697 122.820 0.013 0.000 1.972 404 A HA -0.071 4.248 4.320 -0.002 0.000 0.219 404 A C 2.357 179.917 177.584 -0.040 0.000 1.169 404 A CA 1.913 53.950 52.037 -0.001 0.000 0.635 404 A CB -0.682 18.322 19.000 0.008 0.000 0.810 404 A HN 0.333 nan 8.150 nan 0.000 0.446 405 G N -1.765 106.981 108.800 -0.089 0.000 2.486 405 G HA2 0.033 3.992 3.960 -0.002 0.000 0.210 405 G HA3 0.033 3.992 3.960 -0.002 0.000 0.210 405 G C 1.549 176.330 174.900 -0.199 0.000 1.168 405 G CA 0.938 45.968 45.100 -0.117 0.000 0.820 405 G HN 0.491 nan 8.290 nan 0.000 0.544 406 Q N -0.074 119.513 119.800 -0.355 0.000 2.398 406 Q HA 0.084 4.423 4.340 -0.002 0.000 0.204 406 Q C 0.184 175.783 176.000 -0.668 0.000 0.932 406 Q CA 0.536 56.027 55.803 -0.520 0.000 0.916 406 Q CB 0.110 28.364 28.738 -0.806 0.000 1.024 406 Q HN 0.523 nan 8.270 nan 0.000 0.504 407 H N -0.609 118.362 119.070 -0.166 0.000 2.695 407 H HA 0.202 4.756 4.556 -0.002 0.000 0.222 407 H C 0.090 175.389 175.328 -0.049 0.000 1.412 407 H CA -0.087 55.912 56.048 -0.081 0.000 1.347 407 H CB 0.222 29.951 29.762 -0.054 0.000 1.858 407 H HN 0.238 nan 8.280 nan 0.000 0.519 408 M N 0.645 120.249 119.600 0.006 0.000 2.296 408 M HA -0.118 4.361 4.480 -0.002 0.000 0.265 408 M C 2.331 178.649 176.300 0.030 0.000 1.064 408 M CA 1.350 56.657 55.300 0.012 0.000 1.109 408 M CB 0.174 32.766 32.600 -0.012 0.000 1.396 408 M HN 0.370 nan 8.290 nan 0.000 0.430 409 E N -0.039 120.184 120.200 0.038 0.000 2.265 409 E HA -0.187 4.162 4.350 -0.002 0.000 0.196 409 E C -0.200 176.431 176.600 0.053 0.000 0.996 409 E CA 1.157 57.582 56.400 0.042 0.000 0.832 409 E CB -0.341 29.385 29.700 0.044 0.000 0.756 409 E HN 0.308 nan 8.360 nan 0.000 0.491 410 D N 1.038 121.481 120.400 0.072 0.000 2.440 410 D HA 0.183 4.822 4.640 -0.002 0.000 0.252 410 D C -2.017 174.314 176.300 0.050 0.000 1.180 410 D CA -2.602 51.430 54.000 0.053 0.000 0.894 410 D CB 1.801 42.629 40.800 0.046 0.000 1.111 410 D HN -0.193 nan 8.370 nan 0.000 0.544 411 P HA 0.049 nan 4.420 nan 0.000 0.242 411 P C 0.512 177.836 177.300 0.039 0.000 1.197 411 P CA 0.271 63.393 63.100 0.036 0.000 0.765 411 P CB 0.409 32.125 31.700 0.027 0.000 0.936 412 R N -0.840 119.682 120.500 0.037 0.000 2.596 412 R HA 0.251 4.589 4.340 -0.002 0.000 0.369 412 R C 2.039 178.361 176.300 0.036 0.000 1.042 412 R CA -0.275 55.847 56.100 0.037 0.000 1.120 412 R CB 0.077 30.393 30.300 0.028 0.000 1.353 412 R HN -0.017 nan 8.270 nan 0.000 0.564 413 R N 1.017 121.538 120.500 0.035 0.000 2.081 413 R HA -0.090 4.249 4.340 -0.002 0.000 0.235 413 R C 1.904 178.230 176.300 0.043 0.000 1.131 413 R CA 1.829 57.940 56.100 0.018 0.000 0.960 413 R CB -0.065 30.222 30.300 -0.023 0.000 0.856 413 R HN 0.205 nan 8.270 nan 0.000 0.436 414 A N 0.181 123.044 122.820 0.071 0.000 1.877 414 A HA -0.073 4.246 4.320 -0.002 0.000 0.216 414 A C 2.384 180.014 177.584 0.077 0.000 1.186 414 A CA 1.720 53.815 52.037 0.097 0.000 0.620 414 A CB -1.416 17.663 19.000 0.131 0.000 0.822 414 A HN 0.578 nan 8.150 nan 0.000 0.443 415 G N -0.286 108.555 108.800 0.068 0.000 2.440 415 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.218 415 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.218 415 G C 1.664 176.584 174.900 0.033 0.000 1.154 415 G CA 1.209 46.337 45.100 0.047 0.000 0.767 415 G HN 0.590 nan 8.290 nan 0.000 0.552 416 K N -0.479 119.942 120.400 0.035 0.000 2.063 416 K HA -0.051 4.268 4.320 -0.002 0.000 0.208 416 K C 2.678 179.306 176.600 0.047 0.000 1.048 416 K CA 1.301 57.605 56.287 0.029 0.000 0.928 416 K CB -0.215 32.300 32.500 0.025 0.000 0.713 416 K HN 0.210 nan 8.250 nan 0.000 0.442 417 M N 0.615 120.257 119.600 0.070 0.000 2.086 417 M HA -0.140 4.339 4.480 -0.002 0.000 0.261 417 M C 2.229 178.582 176.300 0.089 0.000 1.067 417 M CA 1.608 56.976 55.300 0.112 0.000 1.116 417 M CB -0.854 31.808 32.600 0.103 0.000 1.348 417 M HN 0.146 nan 8.290 nan 0.000 0.407 418 L N -0.945 120.301 121.223 0.038 0.000 2.201 418 L HA -0.123 4.215 4.340 -0.002 0.000 0.212 418 L C 2.325 179.197 176.870 0.003 0.000 1.105 418 L CA 0.709 55.549 54.840 -0.001 0.000 0.775 418 L CB -0.520 41.503 42.059 -0.060 0.000 0.913 418 L HN 0.289 nan 8.230 nan 0.000 0.440 419 M N -0.550 119.055 119.600 0.008 0.000 2.659 419 M HA -0.057 4.422 4.480 -0.002 0.000 0.243 419 M C 1.750 178.040 176.300 -0.016 0.000 1.111 419 M CA 1.106 56.403 55.300 -0.006 0.000 1.070 419 M CB -0.235 32.361 32.600 -0.007 0.000 1.525 419 M HN 0.347 nan 8.290 nan 0.000 0.517 420 T N -3.118 111.434 114.554 -0.003 0.000 3.086 420 T HA 0.197 4.546 4.350 -0.002 0.000 0.250 420 T C 1.446 176.146 174.700 0.000 0.000 1.074 420 T CA -0.069 62.004 62.100 -0.046 0.000 0.988 420 T CB -0.095 68.711 68.868 -0.104 0.000 0.988 420 T HN 0.304 nan 8.240 nan 0.000 0.530 421 L N 0.711 121.950 121.223 0.026 0.000 2.072 421 L HA 0.129 4.468 4.340 -0.002 0.000 0.205 421 L C -0.498 176.374 176.870 0.004 0.000 1.079 421 L CA 0.820 55.677 54.840 0.029 0.000 0.752 421 L CB -1.451 40.619 42.059 0.019 0.000 0.906 421 L HN 0.185 nan 8.230 nan 0.000 0.436 422 P HA -0.213 nan 4.420 nan 0.000 0.216 422 P C 1.724 179.013 177.300 -0.019 0.000 1.150 422 P CA 1.161 64.252 63.100 -0.014 0.000 0.843 422 P CB 0.085 31.774 31.700 -0.018 0.000 0.787 423 L N -0.823 120.382 121.223 -0.029 0.000 2.056 423 L HA -0.080 4.258 4.340 -0.002 0.000 0.207 423 L C 2.053 178.910 176.870 -0.021 0.000 1.078 423 L CA 1.638 56.457 54.840 -0.036 0.000 0.749 423 L CB -1.624 40.396 42.059 -0.066 0.000 0.901 423 L HN -0.107 nan 8.230 nan 0.000 0.433 424 L N -0.351 120.870 121.223 -0.004 0.000 2.083 424 L HA -0.175 4.164 4.340 -0.002 0.000 0.209 424 L C 2.663 179.529 176.870 -0.006 0.000 1.083 424 L CA 1.905 56.755 54.840 0.016 0.000 0.752 424 L CB -0.847 41.247 42.059 0.059 0.000 0.899 424 L HN 0.317 nan 8.230 nan 0.000 0.433 425 R N -0.319 120.175 120.500 -0.010 0.000 2.062 425 R HA -0.179 4.160 4.340 -0.002 0.000 0.231 425 R C 2.425 178.712 176.300 -0.023 0.000 1.136 425 R CA 2.026 58.114 56.100 -0.021 0.000 0.948 425 R CB -0.778 29.513 30.300 -0.014 0.000 0.845 425 R HN 0.626 nan 8.270 nan 0.000 0.430 426 Q N -0.682 119.108 119.800 -0.018 0.000 2.062 426 Q HA -0.207 4.132 4.340 -0.002 0.000 0.209 426 Q C 1.542 177.532 176.000 -0.017 0.000 0.996 426 Q CA 2.873 58.666 55.803 -0.015 0.000 0.859 426 Q CB -0.254 28.474 28.738 -0.017 0.000 0.920 426 Q HN 0.467 nan 8.270 nan 0.000 0.415 427 T N -0.093 114.449 114.554 -0.020 0.000 2.821 427 T HA -0.153 4.196 4.350 -0.002 0.000 0.267 427 T C 1.885 176.567 174.700 -0.029 0.000 1.046 427 T CA 1.192 63.281 62.100 -0.018 0.000 1.139 427 T CB -0.398 68.463 68.868 -0.012 0.000 0.871 427 T HN 0.400 nan 8.240 nan 0.000 0.454 428 S N 1.237 116.907 115.700 -0.049 0.000 2.359 428 S HA -0.209 4.260 4.470 -0.002 0.000 0.223 428 S C 2.172 176.715 174.600 -0.095 0.000 1.039 428 S CA 2.210 60.350 58.200 -0.100 0.000 1.042 428 S CB -0.990 62.135 63.200 -0.124 0.000 0.915 428 S HN 0.551 nan 8.310 nan 0.000 0.439 429 T N 2.026 116.550 114.554 -0.051 0.000 2.720 429 T HA -0.075 4.274 4.350 -0.002 0.000 0.268 429 T C 1.865 176.576 174.700 0.018 0.000 1.037 429 T CA 1.529 63.621 62.100 -0.013 0.000 1.144 429 T CB -0.335 68.536 68.868 0.006 0.000 0.864 429 T HN 0.471 nan 8.240 nan 0.000 0.444 430 K N 1.018 121.426 120.400 0.014 0.000 2.009 430 K HA -0.072 4.247 4.320 -0.002 0.000 0.210 430 K C 2.746 179.391 176.600 0.075 0.000 1.049 430 K CA 1.337 57.646 56.287 0.036 0.000 0.929 430 K CB -0.414 32.091 32.500 0.009 0.000 0.714 430 K HN 0.313 nan 8.250 nan 0.000 0.440 431 A N 1.085 123.929 122.820 0.040 0.000 1.865 431 A HA -0.175 4.144 4.320 -0.002 0.000 0.217 431 A C 2.386 180.010 177.584 0.066 0.000 1.191 431 A CA 1.864 53.938 52.037 0.061 0.000 0.623 431 A CB -0.934 18.052 19.000 -0.023 0.000 0.826 431 A HN 0.092 nan 8.150 nan 0.000 0.444 432 V N 0.229 120.132 119.914 -0.018 0.000 2.220 432 V HA -0.385 3.734 4.120 -0.002 0.000 0.250 432 V C 2.816 179.000 176.094 0.150 0.000 1.056 432 V CA 2.748 65.057 62.300 0.014 0.000 1.016 432 V CB -1.033 30.819 31.823 0.048 0.000 0.639 432 V HN 0.813 nan 8.190 nan 0.000 0.446 433 Q N 0.042 119.960 119.800 0.195 0.000 2.045 433 Q HA -0.307 4.032 4.340 -0.002 0.000 0.206 433 Q C 2.120 178.248 176.000 0.214 0.000 0.991 433 Q CA 2.709 58.647 55.803 0.225 0.000 0.851 433 Q CB -0.720 28.114 28.738 0.160 0.000 0.911 433 Q HN 0.806 nan 8.270 nan 0.000 0.418 434 H N -0.670 118.450 119.070 0.085 0.000 2.352 434 H HA -0.153 4.402 4.556 -0.002 0.000 0.299 434 H C 1.529 176.904 175.328 0.078 0.000 1.097 434 H CA 1.933 58.022 56.048 0.069 0.000 1.311 434 H CB -0.732 29.064 29.762 0.058 0.000 1.377 434 H HN 0.433 nan 8.280 nan 0.000 0.504 435 F N -0.007 119.851 119.950 -0.154 0.000 2.075 435 F HA -0.233 4.293 4.527 -0.002 0.000 0.297 435 F C 1.696 177.371 175.800 -0.207 0.000 1.113 435 F CA 1.492 59.328 58.000 -0.272 0.000 1.218 435 F CB -0.866 37.938 39.000 -0.326 0.000 0.984 435 F HN 0.155 nan 8.300 nan 0.000 0.472 436 Y N 0.593 120.845 120.300 -0.080 0.000 2.293 436 Y HA -0.152 4.397 4.550 -0.002 0.000 0.291 436 Y C 2.355 178.153 175.900 -0.168 0.000 1.137 436 Y CA 1.256 59.251 58.100 -0.174 0.000 1.202 436 Y CB -1.296 37.175 38.460 0.020 0.000 0.990 436 Y HN 0.110 nan 8.280 nan 0.000 0.537 437 N N 0.582 119.301 118.700 0.032 0.000 2.120 437 N HA -0.148 4.590 4.740 -0.002 0.000 0.188 437 N C 1.817 177.278 175.510 -0.081 0.000 1.024 437 N CA 1.791 54.845 53.050 0.008 0.000 0.852 437 N CB -0.632 37.900 38.487 0.076 0.000 1.003 437 N HN 0.578 nan 8.380 nan 0.000 0.424 438 I N -1.996 118.450 120.570 -0.206 0.000 3.428 438 I HA 0.087 4.256 4.170 -0.002 0.000 0.286 438 I C 1.191 177.176 176.117 -0.220 0.000 1.287 438 I CA 0.664 61.834 61.300 -0.216 0.000 1.396 438 I CB -0.132 37.688 38.000 -0.299 0.000 1.062 438 I HN -0.154 nan 8.210 nan 0.000 0.471 439 K N 0.970 121.207 120.400 -0.272 0.000 2.616 439 K HA 0.082 4.401 4.320 -0.002 0.000 0.192 439 K C 1.296 177.831 176.600 -0.109 0.000 1.031 439 K CA 0.684 56.839 56.287 -0.220 0.000 1.004 439 K CB -0.012 32.350 32.500 -0.230 0.000 0.810 439 K HN 0.502 nan 8.250 nan 0.000 0.497 440 L N -0.475 120.697 121.223 -0.084 0.000 2.467 440 L HA 0.085 4.424 4.340 -0.002 0.000 0.213 440 L C 0.787 177.632 176.870 -0.042 0.000 1.053 440 L CA 0.032 54.843 54.840 -0.048 0.000 0.847 440 L CB 0.019 42.060 42.059 -0.031 0.000 1.075 440 L HN 0.052 nan 8.230 nan 0.000 0.479 441 E N 0.000 120.171 120.200 -0.049 0.000 2.725 441 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 441 E CA 0.000 56.379 56.400 -0.036 0.000 0.976 441 E CB 0.000 29.680 29.700 -0.033 0.000 0.812 441 E HN 0.000 nan 8.360 nan 0.000 0.440