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 2jgy_1_A DATA FIRST_RESID 222 DATA SEQUENCE SMELSFGARA ELPRIHPVAS KLLRLMQKKE TNLCLSADVS LARELLQLAD DATA SEQUENCE ALGPSICMLK THVDILNDFT LDVMKELITL AKCHEFLIFE DRKFADIGNT DATA SEQUENCE VKKQYEGGIF KIASWADLVN AHVVPGSGVV KGLQEVGLPL HRGCLLIAEM DATA SEQUENCE SSTGSLATGD YTRAAVRMAE EHSEFVVGFI SGSRVSMKPE FLHLTPGVQL DATA SEQUENCE EAXXXXXXXX YNSPQEVIGK RGSDIIIVGR GIISAADRLE AAEMYRKAAW DATA SEQUENCE EAYLSRL 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 222 S HA 0.000 nan 4.470 nan 0.000 0.327 222 S C 0.000 174.586 174.600 -0.023 0.000 1.055 222 S CA 0.000 58.191 58.200 -0.016 0.000 1.107 222 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 223 M N -0.677 118.908 119.600 -0.025 0.000 3.231 223 M HA 0.507 4.986 4.480 -0.001 0.000 0.282 223 M C -1.890 174.387 176.300 -0.039 0.000 1.126 223 M CA -0.760 54.518 55.300 -0.037 0.000 0.820 223 M CB 0.576 33.148 32.600 -0.047 0.000 1.624 223 M HN -0.181 nan 8.290 nan 0.000 0.535 224 E N 1.445 121.610 120.200 -0.058 0.000 2.398 224 E HA 0.444 4.793 4.350 -0.001 0.000 0.263 224 E C -1.118 175.444 176.600 -0.064 0.000 1.046 224 E CA -0.108 56.254 56.400 -0.063 0.000 0.908 224 E CB 1.134 30.776 29.700 -0.097 0.000 0.963 224 E HN 0.475 nan 8.360 nan 0.000 0.431 225 L N 1.960 123.159 121.223 -0.040 0.000 2.312 225 L HA 0.121 4.461 4.340 -0.001 0.000 0.281 225 L C 0.844 177.689 176.870 -0.043 0.000 1.070 225 L CA -0.388 54.439 54.840 -0.021 0.000 0.805 225 L CB 1.264 43.333 42.059 0.017 0.000 1.174 225 L HN 0.524 nan 8.230 nan 0.000 0.434 226 S N 1.324 117.010 115.700 -0.023 0.000 2.608 226 S HA 0.225 4.694 4.470 -0.001 0.000 0.261 226 S C 1.019 175.655 174.600 0.059 0.000 1.314 226 S CA -0.450 57.750 58.200 -0.000 0.000 0.992 226 S CB 0.480 63.726 63.200 0.077 0.000 0.935 226 S HN 0.380 nan 8.310 nan 0.000 0.564 227 F N 1.257 121.328 119.950 0.202 0.000 2.134 227 F HA 0.115 4.641 4.527 -0.001 0.000 0.299 227 F C 2.737 178.595 175.800 0.097 0.000 1.097 227 F CA 1.212 59.270 58.000 0.097 0.000 1.264 227 F CB -1.476 37.543 39.000 0.033 0.000 1.001 227 F HN 0.790 nan 8.300 nan 0.000 0.479 228 G N -0.599 108.380 108.800 0.298 0.000 2.422 228 G HA2 -0.146 3.813 3.960 -0.001 0.000 0.218 228 G HA3 -0.146 3.813 3.960 -0.001 0.000 0.218 228 G C 1.897 176.876 174.900 0.132 0.000 1.146 228 G CA 0.880 46.094 45.100 0.190 0.000 0.769 228 G HN 0.473 nan 8.290 nan 0.000 0.547 229 A N 0.757 123.647 122.820 0.117 0.000 1.898 229 A HA 0.067 4.386 4.320 -0.001 0.000 0.216 229 A C 2.429 180.060 177.584 0.077 0.000 1.181 229 A CA 1.444 53.527 52.037 0.078 0.000 0.620 229 A CB -0.332 18.702 19.000 0.056 0.000 0.819 229 A HN 0.341 nan 8.150 nan 0.000 0.442 230 R N -0.409 120.155 120.500 0.106 0.000 2.096 230 R HA -0.049 4.290 4.340 -0.001 0.000 0.235 230 R C 2.312 178.662 176.300 0.083 0.000 1.127 230 R CA 1.085 57.246 56.100 0.101 0.000 0.968 230 R CB -0.427 29.965 30.300 0.153 0.000 0.861 230 R HN 0.493 nan 8.270 nan 0.000 0.440 231 A N 1.126 124.005 122.820 0.098 0.000 2.070 231 A HA -0.157 4.162 4.320 -0.001 0.000 0.220 231 A C 1.420 179.031 177.584 0.046 0.000 1.159 231 A CA 1.228 53.307 52.037 0.071 0.000 0.656 231 A CB -0.142 18.906 19.000 0.080 0.000 0.800 231 A HN 0.332 nan 8.150 nan 0.000 0.453 232 E N -0.589 119.638 120.200 0.045 0.000 2.474 232 E HA 0.224 4.574 4.350 -0.001 0.000 0.195 232 E C -0.427 176.184 176.600 0.018 0.000 1.039 232 E CA -0.463 55.954 56.400 0.029 0.000 0.881 232 E CB 0.075 29.794 29.700 0.031 0.000 0.970 232 E HN 0.544 nan 8.360 nan 0.000 0.486 233 L N 2.391 123.625 121.223 0.017 0.000 2.485 233 L HA 0.009 4.349 4.340 -0.001 0.000 0.275 233 L C -1.177 175.689 176.870 -0.007 0.000 1.207 233 L CA -1.165 53.677 54.840 0.004 0.000 0.855 233 L CB 0.237 42.295 42.059 -0.002 0.000 1.114 233 L HN -0.061 nan 8.230 nan 0.000 0.485 234 P HA -0.148 nan 4.420 nan 0.000 0.216 234 P C 0.791 178.077 177.300 -0.023 0.000 1.150 234 P CA 1.473 64.565 63.100 -0.014 0.000 0.837 234 P CB 0.126 31.819 31.700 -0.012 0.000 0.786 235 R N -1.343 119.138 120.500 -0.032 0.000 2.388 235 R HA 0.214 4.554 4.340 -0.001 0.000 0.247 235 R C 0.576 176.846 176.300 -0.051 0.000 0.931 235 R CA -0.691 55.383 56.100 -0.044 0.000 1.082 235 R CB -0.382 29.883 30.300 -0.059 0.000 1.135 235 R HN 0.172 nan 8.270 nan 0.000 0.525 236 I N 1.593 122.141 120.570 -0.036 0.000 2.710 236 I HA -0.115 4.055 4.170 -0.001 0.000 0.286 236 I C 0.567 176.691 176.117 0.010 0.000 1.181 236 I CA -0.022 61.267 61.300 -0.018 0.000 1.430 236 I CB 0.156 38.156 38.000 0.001 0.000 1.367 236 I HN 0.136 nan 8.210 nan 0.000 0.577 237 H N 9.070 128.111 119.070 -0.049 0.000 2.764 237 H HA 0.172 4.728 4.556 -0.001 0.000 0.341 237 H C -1.931 173.393 175.328 -0.007 0.000 1.072 237 H CA -1.516 54.522 56.048 -0.018 0.000 1.444 237 H CB 1.312 31.061 29.762 -0.022 0.000 1.458 237 H HN 0.457 nan 8.280 nan 0.000 0.572 238 P HA -0.187 nan 4.420 nan 0.000 0.216 238 P C 1.661 179.042 177.300 0.135 0.000 1.150 238 P CA 0.888 63.976 63.100 -0.019 0.000 0.843 238 P CB 0.325 31.960 31.700 -0.109 0.000 0.787 239 V N -0.074 120.067 119.914 0.378 0.000 2.358 239 V HA -0.208 3.911 4.120 -0.001 0.000 0.246 239 V C 2.491 178.641 176.094 0.095 0.000 1.047 239 V CA 2.039 64.463 62.300 0.207 0.000 1.035 239 V CB -1.715 30.201 31.823 0.154 0.000 0.658 239 V HN 0.099 nan 8.190 nan 0.000 0.452 240 A N -0.445 122.438 122.820 0.106 0.000 1.908 240 A HA -0.261 4.059 4.320 -0.001 0.000 0.218 240 A C 2.575 180.178 177.584 0.032 0.000 1.181 240 A CA 2.367 54.420 52.037 0.027 0.000 0.627 240 A CB -0.851 18.165 19.000 0.027 0.000 0.818 240 A HN 0.485 nan 8.150 nan 0.000 0.445 241 S N -0.536 115.195 115.700 0.053 0.000 2.368 241 S HA -0.220 4.250 4.470 -0.001 0.000 0.225 241 S C 2.126 176.743 174.600 0.029 0.000 1.030 241 S CA 1.993 60.216 58.200 0.039 0.000 0.999 241 S CB -0.328 62.889 63.200 0.030 0.000 0.844 241 S HN 0.621 nan 8.310 nan 0.000 0.459 242 K N 0.081 120.497 120.400 0.027 0.000 2.032 242 K HA -0.120 4.199 4.320 -0.001 0.000 0.209 242 K C 2.147 178.751 176.600 0.006 0.000 1.048 242 K CA 1.606 57.903 56.287 0.016 0.000 0.927 242 K CB -0.420 32.092 32.500 0.020 0.000 0.712 242 K HN 0.368 nan 8.250 nan 0.000 0.441 243 L N 1.493 122.713 121.223 -0.005 0.000 1.994 243 L HA -0.136 4.203 4.340 -0.001 0.000 0.208 243 L C 1.986 178.815 176.870 -0.068 0.000 1.071 243 L CA 1.589 56.408 54.840 -0.035 0.000 0.745 243 L CB -0.512 41.514 42.059 -0.057 0.000 0.892 243 L HN 0.263 nan 8.230 nan 0.000 0.431 244 L N -0.847 120.345 121.223 -0.053 0.000 2.042 244 L HA -0.222 4.118 4.340 -0.001 0.000 0.210 244 L C 2.811 179.697 176.870 0.027 0.000 1.076 244 L CA 1.037 55.852 54.840 -0.041 0.000 0.749 244 L CB -0.636 41.459 42.059 0.060 0.000 0.893 244 L HN 0.247 nan 8.230 nan 0.000 0.432 245 R N 0.097 120.621 120.500 0.039 0.000 2.081 245 R HA -0.099 4.241 4.340 -0.001 0.000 0.235 245 R C 2.216 178.535 176.300 0.031 0.000 1.131 245 R CA 1.309 57.440 56.100 0.052 0.000 0.960 245 R CB -0.901 29.421 30.300 0.037 0.000 0.856 245 R HN 0.394 nan 8.270 nan 0.000 0.436 246 L N 0.090 121.314 121.223 0.002 0.000 2.056 246 L HA -0.123 4.216 4.340 -0.001 0.000 0.207 246 L C 2.588 179.435 176.870 -0.038 0.000 1.078 246 L CA 1.203 56.036 54.840 -0.011 0.000 0.749 246 L CB -0.425 41.632 42.059 -0.003 0.000 0.901 246 L HN 0.134 nan 8.230 nan 0.000 0.433 247 M N -0.826 118.732 119.600 -0.071 0.000 2.108 247 M HA -0.264 4.216 4.480 -0.001 0.000 0.261 247 M C 2.360 178.660 176.300 0.000 0.000 1.066 247 M CA 1.762 56.999 55.300 -0.106 0.000 1.107 247 M CB -0.320 32.071 32.600 -0.348 0.000 1.356 247 M HN 0.150 nan 8.290 nan 0.000 0.406 248 Q N 0.813 120.696 119.800 0.139 0.000 2.046 248 Q HA -0.158 4.182 4.340 -0.001 0.000 0.200 248 Q C 1.915 177.950 176.000 0.058 0.000 0.975 248 Q CA 1.775 57.745 55.803 0.279 0.000 0.836 248 Q CB -0.141 28.779 28.738 0.303 0.000 0.896 248 Q HN 0.385 nan 8.270 nan 0.000 0.428 249 K N -0.064 120.343 120.400 0.012 0.000 2.026 249 K HA -0.149 4.170 4.320 -0.001 0.000 0.208 249 K C 1.313 177.850 176.600 -0.105 0.000 1.048 249 K CA 1.524 57.796 56.287 -0.026 0.000 0.929 249 K CB 0.023 32.519 32.500 -0.007 0.000 0.713 249 K HN 0.065 nan 8.250 nan 0.000 0.439 250 K N 0.579 120.889 120.400 -0.150 0.000 2.404 250 K HA 0.043 4.363 4.320 -0.001 0.000 0.194 250 K C -0.642 175.730 176.600 -0.381 0.000 1.023 250 K CA 0.185 56.359 56.287 -0.189 0.000 1.094 250 K CB 0.468 32.903 32.500 -0.109 0.000 0.841 250 K HN 0.202 nan 8.250 nan 0.000 0.523 251 E N 1.225 121.006 120.200 -0.698 0.000 2.210 251 E HA -0.208 4.141 4.350 -0.001 0.000 0.201 251 E C -0.592 175.445 176.600 -0.939 0.000 1.339 251 E CA 0.527 55.939 56.400 -1.647 0.000 0.699 251 E CB -1.419 27.360 29.700 -1.534 0.000 1.126 251 E HN 0.161 nan 8.360 nan 0.000 0.355 252 T N -0.440 113.862 114.554 -0.419 0.000 2.912 252 T HA 0.344 4.694 4.350 -0.001 0.000 0.299 252 T C 0.110 174.876 174.700 0.111 0.000 1.052 252 T CA -0.742 61.343 62.100 -0.024 0.000 0.996 252 T CB 1.107 69.939 68.868 -0.060 0.000 1.070 252 T HN 0.189 nan 8.240 nan 0.000 0.465 253 N N 3.117 121.928 118.700 0.185 0.000 2.187 253 N HA 0.143 4.883 4.740 -0.001 0.000 0.212 253 N C -0.777 174.765 175.510 0.055 0.000 1.152 253 N CA -0.240 52.876 53.050 0.111 0.000 0.872 253 N CB 0.609 39.225 38.487 0.217 0.000 1.025 253 N HN 0.300 nan 8.380 nan 0.000 0.514 254 L N 1.308 122.547 121.223 0.026 0.000 2.265 254 L HA 0.216 4.555 4.340 -0.001 0.000 0.288 254 L C 0.095 176.931 176.870 -0.057 0.000 1.058 254 L CA -0.739 54.084 54.840 -0.030 0.000 0.809 254 L CB 0.840 42.855 42.059 -0.073 0.000 1.179 254 L HN 0.058 nan 8.230 nan 0.000 0.429 255 C N 6.210 125.480 119.300 -0.051 0.000 2.251 255 C HA 0.589 5.048 4.460 -0.001 0.000 0.323 255 C C -0.113 174.825 174.990 -0.087 0.000 1.241 255 C CA -0.944 58.052 59.018 -0.037 0.000 1.601 255 C CB -0.321 27.443 27.740 0.040 0.000 2.251 255 C HN 0.696 nan 8.230 nan 0.000 0.488 256 L N 6.419 127.560 121.223 -0.136 0.000 2.290 256 L HA 0.453 4.792 4.340 -0.001 0.000 0.284 256 L C 0.355 177.137 176.870 -0.145 0.000 1.078 256 L CA 0.826 55.566 54.840 -0.166 0.000 0.815 256 L CB 1.459 43.390 42.059 -0.213 0.000 1.162 256 L HN 0.754 nan 8.230 nan 0.000 0.435 257 S N 4.625 120.250 115.700 -0.125 0.000 2.448 257 S HA 0.551 5.021 4.470 -0.001 0.000 0.279 257 S C 0.338 174.874 174.600 -0.106 0.000 1.195 257 S CA -0.268 57.860 58.200 -0.120 0.000 1.051 257 S CB 0.856 64.009 63.200 -0.079 0.000 0.948 257 S HN 0.812 nan 8.310 nan 0.000 0.493 258 A N 3.262 126.011 122.820 -0.117 0.000 3.094 258 A HA 0.301 4.620 4.320 -0.001 0.000 0.288 258 A C -0.392 177.169 177.584 -0.039 0.000 1.519 258 A CA -0.685 51.301 52.037 -0.085 0.000 1.227 258 A CB -0.257 18.687 19.000 -0.094 0.000 1.175 258 A HN 0.607 nan 8.150 nan 0.000 0.568 259 D N 1.972 122.366 120.400 -0.011 0.000 2.563 259 D HA 0.326 4.966 4.640 -0.001 0.000 0.222 259 D C 0.186 176.488 176.300 0.004 0.000 1.145 259 D CA 0.416 54.437 54.000 0.034 0.000 1.001 259 D CB 0.620 41.443 40.800 0.038 0.000 1.049 259 D HN 0.388 nan 8.370 nan 0.000 0.515 260 V N -1.852 118.063 119.914 0.001 0.000 3.074 260 V HA 0.587 4.707 4.120 -0.001 0.000 0.314 260 V C 0.745 176.838 176.094 -0.003 0.000 1.117 260 V CA -0.756 61.539 62.300 -0.008 0.000 1.014 260 V CB 2.189 34.002 31.823 -0.017 0.000 1.057 260 V HN 0.027 nan 8.190 nan 0.000 0.438 261 S N 1.648 117.347 115.700 -0.002 0.000 2.511 261 S HA 0.499 4.968 4.470 -0.001 0.000 0.214 261 S C 0.151 174.758 174.600 0.012 0.000 0.997 261 S CA 0.025 58.228 58.200 0.005 0.000 0.908 261 S CB -0.299 62.903 63.200 0.004 0.000 0.803 261 S HN 0.575 nan 8.310 nan 0.000 0.504 262 L N -0.072 121.154 121.223 0.004 0.000 2.370 262 L HA 0.574 4.914 4.340 -0.001 0.000 0.266 262 L C 1.095 177.962 176.870 -0.007 0.000 1.002 262 L CA -0.752 54.091 54.840 0.004 0.000 0.818 262 L CB 1.463 43.522 42.059 0.001 0.000 1.325 262 L HN 0.041 nan 8.230 nan 0.000 0.418 263 A N 1.903 124.716 122.820 -0.011 0.000 1.908 263 A HA -0.188 4.131 4.320 -0.001 0.000 0.218 263 A C 2.215 179.782 177.584 -0.028 0.000 1.181 263 A CA 1.903 53.921 52.037 -0.031 0.000 0.627 263 A CB -0.492 18.479 19.000 -0.049 0.000 0.818 263 A HN 0.901 nan 8.150 nan 0.000 0.445 264 R N -0.127 120.360 120.500 -0.021 0.000 2.091 264 R HA -0.186 4.154 4.340 -0.001 0.000 0.238 264 R C 2.021 178.312 176.300 -0.015 0.000 1.136 264 R CA 1.893 57.983 56.100 -0.016 0.000 0.959 264 R CB -0.336 29.957 30.300 -0.013 0.000 0.856 264 R HN 0.712 nan 8.270 nan 0.000 0.437 265 E N 0.360 120.550 120.200 -0.015 0.000 2.085 265 E HA -0.230 4.120 4.350 -0.001 0.000 0.194 265 E C 2.006 178.593 176.600 -0.023 0.000 0.994 265 E CA 1.357 57.747 56.400 -0.018 0.000 0.801 265 E CB -0.172 29.518 29.700 -0.016 0.000 0.743 265 E HN 0.209 nan 8.360 nan 0.000 0.453 266 L N 0.966 122.175 121.223 -0.024 0.000 1.994 266 L HA -0.169 4.171 4.340 -0.001 0.000 0.208 266 L C 2.059 178.920 176.870 -0.016 0.000 1.071 266 L CA 1.631 56.454 54.840 -0.029 0.000 0.745 266 L CB -0.355 41.682 42.059 -0.037 0.000 0.892 266 L HN 0.098 nan 8.230 nan 0.000 0.431 267 L N -1.087 120.130 121.223 -0.010 0.000 2.093 267 L HA -0.183 4.156 4.340 -0.001 0.000 0.208 267 L C 2.643 179.527 176.870 0.023 0.000 1.085 267 L CA 1.218 56.066 54.840 0.013 0.000 0.755 267 L CB -0.632 41.427 42.059 0.001 0.000 0.904 267 L HN 0.386 nan 8.230 nan 0.000 0.435 268 Q N -0.344 119.458 119.800 0.005 0.000 2.119 268 Q HA -0.216 4.123 4.340 -0.001 0.000 0.201 268 Q C 2.241 178.234 176.000 -0.012 0.000 0.972 268 Q CA 1.213 57.018 55.803 0.003 0.000 0.847 268 Q CB -0.148 28.587 28.738 -0.005 0.000 0.903 268 Q HN 0.332 nan 8.270 nan 0.000 0.433 269 L N 0.641 121.847 121.223 -0.028 0.000 2.027 269 L HA -0.095 4.244 4.340 -0.001 0.000 0.206 269 L C 2.187 179.009 176.870 -0.080 0.000 1.074 269 L CA 2.010 56.815 54.840 -0.058 0.000 0.745 269 L CB -0.784 41.234 42.059 -0.068 0.000 0.898 269 L HN 0.106 nan 8.230 nan 0.000 0.433 270 A N -0.884 121.908 122.820 -0.046 0.000 1.908 270 A HA -0.287 4.032 4.320 -0.001 0.000 0.218 270 A C 2.112 179.743 177.584 0.078 0.000 1.181 270 A CA 2.043 54.074 52.037 -0.010 0.000 0.627 270 A CB -0.967 18.131 19.000 0.163 0.000 0.818 270 A HN 0.571 nan 8.150 nan 0.000 0.445 271 D N -0.491 119.965 120.400 0.094 0.000 2.117 271 D HA 0.023 4.663 4.640 -0.001 0.000 0.198 271 D C 2.103 178.346 176.300 -0.094 0.000 0.982 271 D CA 1.546 55.623 54.000 0.128 0.000 0.828 271 D CB -0.232 40.654 40.800 0.143 0.000 0.967 271 D HN 0.319 nan 8.370 nan 0.000 0.464 272 A N -0.448 122.324 122.820 -0.080 0.000 1.897 272 A HA -0.017 4.302 4.320 -0.001 0.000 0.215 272 A C 2.015 179.502 177.584 -0.161 0.000 1.181 272 A CA 0.940 52.915 52.037 -0.103 0.000 0.620 272 A CB -0.383 18.579 19.000 -0.064 0.000 0.821 272 A HN 0.302 nan 8.150 nan 0.000 0.443 273 L N -0.860 120.256 121.223 -0.178 0.000 2.590 273 L HA 0.237 4.576 4.340 -0.001 0.000 0.227 273 L C 2.431 179.155 176.870 -0.244 0.000 1.099 273 L CA 0.895 55.620 54.840 -0.192 0.000 0.872 273 L CB -0.424 41.529 42.059 -0.177 0.000 1.088 273 L HN 0.361 nan 8.230 nan 0.000 0.479 274 G N 1.316 109.943 108.800 -0.288 0.000 2.556 274 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.220 274 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.220 274 G C -0.642 174.236 174.900 -0.037 0.000 1.156 274 G CA 1.067 46.087 45.100 -0.133 0.000 0.766 274 G HN 0.294 nan 8.290 nan 0.000 0.583 275 P HA 0.011 nan 4.420 nan 0.000 0.219 275 P C 1.828 179.103 177.300 -0.041 0.000 1.146 275 P CA 1.413 64.484 63.100 -0.048 0.000 0.808 275 P CB 0.060 31.715 31.700 -0.075 0.000 0.779 276 S N -0.875 114.778 115.700 -0.078 0.000 2.548 276 S HA 0.142 4.612 4.470 -0.001 0.000 0.215 276 S C 1.058 175.617 174.600 -0.069 0.000 0.976 276 S CA -0.120 58.038 58.200 -0.068 0.000 0.908 276 S CB -0.510 62.646 63.200 -0.073 0.000 0.781 276 S HN 0.196 nan 8.310 nan 0.000 0.519 277 I N -1.643 118.880 120.570 -0.077 0.000 2.846 277 I HA 0.478 4.647 4.170 -0.001 0.000 0.307 277 I C 0.958 177.070 176.117 -0.009 0.000 1.053 277 I CA -1.233 60.015 61.300 -0.086 0.000 1.050 277 I CB 1.689 39.570 38.000 -0.198 0.000 1.239 277 I HN 0.112 nan 8.210 nan 0.000 0.439 278 C N 2.470 121.766 119.300 -0.007 0.000 2.780 278 C HA 0.534 4.993 4.460 -0.001 0.000 0.267 278 C C 0.437 175.490 174.990 0.105 0.000 1.266 278 C CA -0.312 58.730 59.018 0.039 0.000 1.709 278 C CB -0.507 27.214 27.740 -0.032 0.000 1.975 278 C HN 0.857 nan 8.230 nan 0.000 0.582 279 M N 0.543 120.175 119.600 0.053 0.000 2.471 279 M HA 0.588 5.067 4.480 -0.001 0.000 0.284 279 M C -2.504 173.764 176.300 -0.053 0.000 1.203 279 M CA -0.563 54.795 55.300 0.097 0.000 0.915 279 M CB 2.009 34.664 32.600 0.092 0.000 1.734 279 M HN 0.152 nan 8.290 nan 0.000 0.485 280 L N 3.769 124.986 121.223 -0.010 0.000 2.349 280 L HA 0.585 4.924 4.340 -0.001 0.000 0.278 280 L C -1.166 175.701 176.870 -0.004 0.000 0.996 280 L CA -0.099 54.661 54.840 -0.134 0.000 0.825 280 L CB 1.615 43.494 42.059 -0.300 0.000 1.243 280 L HN 0.705 nan 8.230 nan 0.000 0.412 281 K N 3.242 123.579 120.400 -0.105 0.000 2.234 281 K HA 0.564 4.884 4.320 -0.001 0.000 0.277 281 K C -0.601 175.807 176.600 -0.320 0.000 1.038 281 K CA -0.346 55.779 56.287 -0.270 0.000 0.888 281 K CB 0.776 33.053 32.500 -0.372 0.000 1.091 281 K HN 0.781 nan 8.250 nan 0.000 0.467 282 T N 0.363 114.723 114.554 -0.324 0.000 2.945 282 T HA 0.368 4.718 4.350 -0.001 0.000 0.286 282 T C -0.375 174.058 174.700 -0.445 0.000 1.025 282 T CA -0.838 61.116 62.100 -0.243 0.000 1.039 282 T CB 1.180 70.037 68.868 -0.020 0.000 1.068 282 T HN 0.528 nan 8.240 nan 0.000 0.497 283 H N 1.620 120.616 119.070 -0.124 0.000 2.716 283 H HA 0.329 4.884 4.556 -0.001 0.000 0.260 283 H C 0.810 176.030 175.328 -0.179 0.000 1.280 283 H CA -0.527 55.429 56.048 -0.154 0.000 1.506 283 H CB 1.389 31.065 29.762 -0.144 0.000 1.514 283 H HN 0.525 nan 8.280 nan 0.000 0.502 284 V N 2.302 122.131 119.914 -0.142 0.000 2.594 284 V HA -0.211 3.909 4.120 -0.001 0.000 0.253 284 V C 1.629 177.349 176.094 -0.623 0.000 1.069 284 V CA 2.337 64.417 62.300 -0.367 0.000 1.082 284 V CB -0.017 31.535 31.823 -0.452 0.000 0.680 284 V HN 0.669 nan 8.190 nan 0.000 0.469 285 D N 0.317 120.402 120.400 -0.524 0.000 2.363 285 D HA -0.104 4.536 4.640 -0.001 0.000 0.226 285 D C 1.461 177.732 176.300 -0.047 0.000 1.020 285 D CA 1.082 54.928 54.000 -0.256 0.000 0.892 285 D CB -0.476 40.293 40.800 -0.051 0.000 0.900 285 D HN 0.707 nan 8.370 nan 0.000 0.531 286 I N -3.033 117.502 120.570 -0.059 0.000 4.018 286 I HA 0.271 4.440 4.170 -0.001 0.000 0.337 286 I C -0.040 176.084 176.117 0.012 0.000 1.327 286 I CA -0.609 60.681 61.300 -0.017 0.000 1.100 286 I CB 0.179 38.153 38.000 -0.044 0.000 1.025 286 I HN -0.215 nan 8.210 nan 0.000 0.396 287 L N 2.617 123.852 121.223 0.020 0.000 2.342 287 L HA 0.283 4.622 4.340 -0.001 0.000 0.285 287 L C 1.178 178.121 176.870 0.121 0.000 1.095 287 L CA 0.425 55.304 54.840 0.065 0.000 0.843 287 L CB -0.183 41.928 42.059 0.086 0.000 1.201 287 L HN 0.172 nan 8.230 nan 0.000 0.445 288 N N 1.762 120.512 118.700 0.084 0.000 2.289 288 N HA -0.120 4.620 4.740 -0.001 0.000 0.184 288 N C -0.199 175.377 175.510 0.109 0.000 1.016 288 N CA 1.362 54.465 53.050 0.089 0.000 0.872 288 N CB 0.342 38.861 38.487 0.052 0.000 0.973 288 N HN 0.750 nan 8.380 nan 0.000 0.433 289 D N -0.676 119.785 120.400 0.101 0.000 2.772 289 D HA -0.011 4.629 4.640 -0.001 0.000 0.272 289 D C -0.098 176.257 176.300 0.091 0.000 1.314 289 D CA -0.671 53.379 54.000 0.083 0.000 0.835 289 D CB -1.215 39.603 40.800 0.030 0.000 1.080 289 D HN 0.018 nan 8.370 nan 0.000 0.482 290 F N 2.788 122.766 119.950 0.046 0.000 2.623 290 F HA 0.258 4.784 4.527 -0.001 0.000 0.383 290 F C 0.327 176.162 175.800 0.058 0.000 1.077 290 F CA 0.547 58.581 58.000 0.056 0.000 1.268 290 F CB 0.590 39.700 39.000 0.182 0.000 1.053 290 F HN 0.116 nan 8.300 nan 0.000 0.571 291 T N 3.759 117.686 114.554 -1.044 0.000 2.843 291 T HA 0.374 4.724 4.350 -0.001 0.000 0.302 291 T C 0.626 174.596 174.700 -1.216 0.000 1.232 291 T CA -0.958 60.565 62.100 -0.962 0.000 1.009 291 T CB 1.165 69.815 68.868 -0.364 0.000 1.254 291 T HN 0.645 nan 8.240 nan 0.000 0.504 292 L N 0.551 121.389 121.223 -0.642 0.000 2.191 292 L HA -0.040 4.299 4.340 -0.001 0.000 0.212 292 L C 2.131 178.851 176.870 -0.250 0.000 1.103 292 L CA 1.294 55.953 54.840 -0.302 0.000 0.769 292 L CB -0.468 41.593 42.059 0.004 0.000 0.908 292 L HN 0.716 nan 8.230 nan 0.000 0.438 293 D N -0.319 119.943 120.400 -0.230 0.000 2.144 293 D HA -0.146 4.493 4.640 -0.001 0.000 0.199 293 D C 2.340 178.526 176.300 -0.191 0.000 0.984 293 D CA 1.110 55.012 54.000 -0.163 0.000 0.834 293 D CB -0.109 40.616 40.800 -0.125 0.000 0.955 293 D HN 0.127 nan 8.370 nan 0.000 0.465 294 V N 1.335 121.084 119.914 -0.276 0.000 2.332 294 V HA -0.256 3.863 4.120 -0.001 0.000 0.248 294 V C 2.378 178.316 176.094 -0.260 0.000 1.055 294 V CA 1.264 63.413 62.300 -0.251 0.000 1.038 294 V CB -0.328 31.322 31.823 -0.289 0.000 0.651 294 V HN 0.197 nan 8.190 nan 0.000 0.450 295 M N -0.304 119.076 119.600 -0.365 0.000 2.254 295 M HA -0.097 4.382 4.480 -0.001 0.000 0.265 295 M C 2.091 178.280 176.300 -0.184 0.000 1.066 295 M CA 1.466 56.524 55.300 -0.402 0.000 1.123 295 M CB -1.288 30.856 32.600 -0.760 0.000 1.388 295 M HN 0.342 nan 8.290 nan 0.000 0.425 296 K N 0.867 121.193 120.400 -0.123 0.000 2.097 296 K HA -0.144 4.175 4.320 -0.001 0.000 0.206 296 K C 1.779 178.347 176.600 -0.053 0.000 1.049 296 K CA 1.361 57.618 56.287 -0.050 0.000 0.933 296 K CB 0.100 32.577 32.500 -0.038 0.000 0.717 296 K HN 0.377 nan 8.250 nan 0.000 0.442 297 E N 0.373 120.529 120.200 -0.074 0.000 2.110 297 E HA -0.203 4.147 4.350 -0.001 0.000 0.193 297 E C 1.983 178.562 176.600 -0.036 0.000 0.988 297 E CA 1.034 57.402 56.400 -0.054 0.000 0.804 297 E CB -0.089 29.576 29.700 -0.058 0.000 0.745 297 E HN 0.210 nan 8.360 nan 0.000 0.458 298 L N 1.173 122.369 121.223 -0.046 0.000 2.046 298 L HA -0.146 4.194 4.340 -0.001 0.000 0.208 298 L C 2.076 178.953 176.870 0.012 0.000 1.077 298 L CA 1.444 56.288 54.840 0.008 0.000 0.747 298 L CB -0.228 41.819 42.059 -0.020 0.000 0.896 298 L HN 0.095 nan 8.230 nan 0.000 0.432 299 I N -0.978 119.589 120.570 -0.005 0.000 2.208 299 I HA -0.349 3.821 4.170 -0.001 0.000 0.245 299 I C 2.222 178.292 176.117 -0.078 0.000 1.097 299 I CA 1.794 63.086 61.300 -0.013 0.000 1.363 299 I CB -0.687 37.335 38.000 0.037 0.000 1.051 299 I HN 0.295 nan 8.210 nan 0.000 0.413 300 T N 1.318 115.834 114.554 -0.064 0.000 2.720 300 T HA -0.163 4.187 4.350 -0.001 0.000 0.268 300 T C 1.925 176.545 174.700 -0.133 0.000 1.037 300 T CA 1.332 63.380 62.100 -0.087 0.000 1.144 300 T CB -0.339 68.490 68.868 -0.063 0.000 0.864 300 T HN 0.254 nan 8.240 nan 0.000 0.444 301 L N 0.694 121.863 121.223 -0.091 0.000 2.046 301 L HA -0.096 4.244 4.340 -0.001 0.000 0.208 301 L C 3.060 179.760 176.870 -0.283 0.000 1.077 301 L CA 1.195 55.998 54.840 -0.062 0.000 0.747 301 L CB -0.713 41.452 42.059 0.176 0.000 0.896 301 L HN 0.244 nan 8.230 nan 0.000 0.432 302 A N 0.272 122.757 122.820 -0.560 0.000 1.908 302 A HA -0.230 4.090 4.320 -0.001 0.000 0.218 302 A C 2.331 179.524 177.584 -0.651 0.000 1.181 302 A CA 1.818 53.104 52.037 -1.252 0.000 0.627 302 A CB -0.315 18.229 19.000 -0.760 0.000 0.818 302 A HN 0.353 nan 8.150 nan 0.000 0.445 303 K N -0.945 119.247 120.400 -0.347 0.000 2.031 303 K HA -0.079 4.240 4.320 -0.001 0.000 0.205 303 K C 2.072 178.552 176.600 -0.200 0.000 1.049 303 K CA 1.331 57.490 56.287 -0.213 0.000 0.939 303 K CB -0.438 31.977 32.500 -0.140 0.000 0.717 303 K HN 0.541 nan 8.250 nan 0.000 0.438 304 C N 0.387 119.539 119.300 -0.247 0.000 2.429 304 C HA -0.081 4.379 4.460 -0.001 0.000 0.277 304 C C 2.318 177.138 174.990 -0.283 0.000 1.262 304 C CA 0.517 59.360 59.018 -0.292 0.000 1.733 304 C CB -0.896 26.594 27.740 -0.417 0.000 2.010 304 C HN 0.448 nan 8.230 nan 0.000 0.483 305 H N -0.271 118.760 119.070 -0.066 0.000 2.592 305 H HA 0.132 4.688 4.556 -0.001 0.000 0.265 305 H C 0.172 175.521 175.328 0.035 0.000 0.955 305 H CA 0.388 56.457 56.048 0.035 0.000 1.175 305 H CB -0.155 29.731 29.762 0.206 0.000 1.433 305 H HN 0.601 nan 8.280 nan 0.000 0.537 306 E N 0.136 120.330 120.200 -0.011 0.000 2.554 306 E HA -0.170 4.180 4.350 -0.001 0.000 0.186 306 E C -1.130 175.529 176.600 0.099 0.000 1.411 306 E CA 0.273 56.663 56.400 -0.017 0.000 0.678 306 E CB -1.858 27.856 29.700 0.023 0.000 1.130 306 E HN 0.350 nan 8.360 nan 0.000 0.393 307 F N -1.384 118.593 119.950 0.044 0.000 2.645 307 F HA 0.717 5.243 4.527 -0.001 0.000 0.310 307 F C -0.883 174.944 175.800 0.045 0.000 1.102 307 F CA -1.538 56.481 58.000 0.032 0.000 0.952 307 F CB 1.079 40.099 39.000 0.032 0.000 1.326 307 F HN -0.070 nan 8.300 nan 0.000 0.456 308 L N 2.570 123.970 121.223 0.295 0.000 2.360 308 L HA 0.545 4.884 4.340 -0.001 0.000 0.271 308 L C -0.397 176.687 176.870 0.356 0.000 1.057 308 L CA -0.980 53.992 54.840 0.220 0.000 0.803 308 L CB 1.728 43.863 42.059 0.127 0.000 1.207 308 L HN 0.603 nan 8.230 nan 0.000 0.445 309 I N 2.258 123.012 120.570 0.307 0.000 2.321 309 I HA 0.188 4.358 4.170 -0.001 0.000 0.291 309 I C -0.776 175.551 176.117 0.350 0.000 0.998 309 I CA -0.203 61.315 61.300 0.362 0.000 1.227 309 I CB 1.234 39.478 38.000 0.407 0.000 1.368 309 I HN 0.321 nan 8.210 nan 0.000 0.466 310 F N 7.281 127.304 119.950 0.122 0.000 2.347 310 F HA 0.414 4.941 4.527 -0.001 0.000 0.366 310 F C -0.005 175.814 175.800 0.032 0.000 1.107 310 F CA -1.512 56.513 58.000 0.042 0.000 1.058 310 F CB 0.927 39.919 39.000 -0.013 0.000 1.236 310 F HN 0.382 nan 8.300 nan 0.000 0.456 311 E N 4.044 124.350 120.200 0.176 0.000 2.105 311 E HA 0.112 4.462 4.350 -0.001 0.000 0.285 311 E C -0.830 175.594 176.600 -0.293 0.000 1.055 311 E CA -0.019 56.346 56.400 -0.058 0.000 0.843 311 E CB 0.396 30.123 29.700 0.044 0.000 1.067 311 E HN 0.493 nan 8.360 nan 0.000 0.398 312 D N 3.930 123.924 120.400 -0.678 0.000 2.713 312 D HA 0.053 4.692 4.640 -0.001 0.000 0.229 312 D C 0.637 176.785 176.300 -0.252 0.000 1.136 312 D CA -0.131 53.473 54.000 -0.661 0.000 1.010 312 D CB 0.026 40.263 40.800 -0.939 0.000 1.084 312 D HN 0.332 nan 8.370 nan 0.000 0.495 313 R N 1.791 122.140 120.500 -0.251 0.000 2.276 313 R HA 0.103 4.442 4.340 -0.001 0.000 0.196 313 R C 0.286 176.357 176.300 -0.382 0.000 0.961 313 R CA 0.261 56.132 56.100 -0.382 0.000 1.024 313 R CB -0.309 29.527 30.300 -0.773 0.000 0.940 313 R HN 0.106 nan 8.270 nan 0.000 0.480 314 K N 1.032 121.292 120.400 -0.234 0.000 3.451 314 K HA -0.201 4.118 4.320 -0.001 0.000 0.273 314 K C -1.022 175.527 176.600 -0.085 0.000 0.944 314 K CA 0.434 56.642 56.287 -0.133 0.000 0.734 314 K CB -1.855 30.608 32.500 -0.060 0.000 1.437 314 K HN 0.095 nan 8.250 nan 0.000 0.454 315 F N 0.682 120.634 119.950 0.004 0.000 2.623 315 F HA -0.009 4.517 4.527 -0.001 0.000 0.383 315 F C 1.352 177.185 175.800 0.056 0.000 1.077 315 F CA 1.030 59.039 58.000 0.015 0.000 1.268 315 F CB 0.676 39.649 39.000 -0.044 0.000 1.053 315 F HN 0.389 nan 8.300 nan 0.000 0.571 316 A N 2.273 125.243 122.820 0.250 0.000 2.816 316 A HA 0.255 4.575 4.320 -0.001 0.000 0.208 316 A C -0.589 177.079 177.584 0.140 0.000 0.896 316 A CA -0.423 51.733 52.037 0.198 0.000 1.183 316 A CB -0.209 18.916 19.000 0.209 0.000 1.249 316 A HN 0.604 nan 8.150 nan 0.000 0.484 317 D N 0.065 120.546 120.400 0.136 0.000 2.585 317 D HA 0.523 5.162 4.640 -0.001 0.000 0.254 317 D C 0.346 176.687 176.300 0.068 0.000 1.067 317 D CA -0.388 53.669 54.000 0.096 0.000 1.090 317 D CB 1.765 42.628 40.800 0.106 0.000 1.408 317 D HN 0.441 nan 8.370 nan 0.000 0.554 318 I N -1.428 119.170 120.570 0.048 0.000 2.938 318 I HA 0.306 4.476 4.170 -0.001 0.000 0.285 318 I C 1.538 177.664 176.117 0.015 0.000 1.182 318 I CA -0.250 61.067 61.300 0.027 0.000 1.388 318 I CB 0.412 38.425 38.000 0.022 0.000 1.390 318 I HN 0.403 nan 8.210 nan 0.000 0.600 319 G N 3.074 111.872 108.800 -0.003 0.000 2.513 319 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.219 319 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.219 319 G C 1.197 176.084 174.900 -0.021 0.000 1.160 319 G CA 1.103 46.188 45.100 -0.024 0.000 0.767 319 G HN 0.807 nan 8.290 nan 0.000 0.571 320 N N 0.080 118.775 118.700 -0.007 0.000 2.289 320 N HA -0.050 4.689 4.740 -0.001 0.000 0.184 320 N C 2.312 177.825 175.510 0.006 0.000 1.016 320 N CA 1.467 54.514 53.050 -0.004 0.000 0.872 320 N CB -0.438 38.049 38.487 0.001 0.000 0.973 320 N HN 0.291 nan 8.380 nan 0.000 0.433 321 T N 0.256 114.822 114.554 0.019 0.000 2.852 321 T HA -0.035 4.315 4.350 -0.001 0.000 0.256 321 T C 2.148 176.882 174.700 0.056 0.000 1.038 321 T CA 1.179 63.303 62.100 0.041 0.000 1.141 321 T CB -0.266 68.634 68.868 0.054 0.000 0.869 321 T HN 0.191 nan 8.240 nan 0.000 0.439 322 V N 1.218 121.156 119.914 0.040 0.000 2.515 322 V HA -0.068 4.052 4.120 -0.001 0.000 0.250 322 V C 2.322 178.372 176.094 -0.073 0.000 1.058 322 V CA 1.838 64.144 62.300 0.009 0.000 1.064 322 V CB -0.882 30.898 31.823 -0.071 0.000 0.675 322 V HN 0.377 nan 8.190 nan 0.000 0.461 323 K N 0.997 121.368 120.400 -0.048 0.000 2.063 323 K HA -0.238 4.082 4.320 -0.001 0.000 0.208 323 K C 2.247 178.855 176.600 0.015 0.000 1.048 323 K CA 2.182 58.454 56.287 -0.025 0.000 0.928 323 K CB -0.237 32.242 32.500 -0.035 0.000 0.713 323 K HN 0.558 nan 8.250 nan 0.000 0.442 324 K N 0.153 120.569 120.400 0.028 0.000 2.116 324 K HA -0.096 4.224 4.320 -0.001 0.000 0.203 324 K C 2.303 178.958 176.600 0.092 0.000 1.052 324 K CA 1.351 57.663 56.287 0.042 0.000 0.952 324 K CB 0.021 32.541 32.500 0.034 0.000 0.729 324 K HN 0.290 nan 8.250 nan 0.000 0.446 325 Q N -0.467 119.423 119.800 0.150 0.000 2.224 325 Q HA -0.173 4.166 4.340 -0.001 0.000 0.203 325 Q C 1.680 177.922 176.000 0.402 0.000 0.970 325 Q CA 1.202 57.172 55.803 0.278 0.000 0.865 325 Q CB -0.059 28.912 28.738 0.388 0.000 0.922 325 Q HN 0.316 nan 8.270 nan 0.000 0.445 326 Y N 1.061 121.397 120.300 0.060 0.000 2.269 326 Y HA -0.054 4.496 4.550 -0.001 0.000 0.294 326 Y C 1.964 177.861 175.900 -0.005 0.000 1.120 326 Y CA 1.280 59.363 58.100 -0.028 0.000 1.159 326 Y CB 0.102 38.329 38.460 -0.389 0.000 1.024 326 Y HN 0.038 nan 8.280 nan 0.000 0.532 327 E N -0.441 119.726 120.200 -0.056 0.000 2.250 327 E HA 0.138 4.488 4.350 -0.001 0.000 0.192 327 E C 1.185 177.767 176.600 -0.030 0.000 0.986 327 E CA 0.591 56.903 56.400 -0.148 0.000 0.849 327 E CB -0.078 29.544 29.700 -0.129 0.000 0.797 327 E HN 0.465 nan 8.360 nan 0.000 0.482 328 G N -0.653 108.167 108.800 0.034 0.000 3.135 328 G HA2 0.502 4.461 3.960 -0.001 0.000 0.159 328 G HA3 0.502 4.461 3.960 -0.001 0.000 0.159 328 G C 0.327 175.257 174.900 0.050 0.000 1.244 328 G CA -0.148 44.974 45.100 0.038 0.000 0.965 328 G HN 0.440 nan 8.290 nan 0.000 0.599 329 G N -0.896 107.910 108.800 0.011 0.000 2.598 329 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.269 329 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.269 329 G C 0.925 175.784 174.900 -0.069 0.000 1.289 329 G CA 0.170 45.239 45.100 -0.052 0.000 0.926 329 G HN 0.721 nan 8.290 nan 0.000 0.567 330 I N -0.249 120.184 120.570 -0.227 0.000 2.252 330 I HA -0.009 4.160 4.170 -0.001 0.000 0.245 330 I C 2.774 178.880 176.117 -0.019 0.000 1.102 330 I CA 1.737 62.921 61.300 -0.193 0.000 1.385 330 I CB -1.167 36.573 38.000 -0.433 0.000 1.064 330 I HN 0.404 nan 8.210 nan 0.000 0.414 331 F N 1.678 121.619 119.950 -0.015 0.000 2.293 331 F HA -0.015 4.512 4.527 -0.001 0.000 0.297 331 F C 1.083 177.115 175.800 0.388 0.000 1.089 331 F CA -0.075 57.910 58.000 -0.026 0.000 1.377 331 F CB -0.675 38.262 39.000 -0.104 0.000 1.051 331 F HN -0.014 nan 8.300 nan 0.000 0.511 332 K N 0.595 121.224 120.400 0.382 0.000 3.278 332 K HA -0.235 4.085 4.320 -0.001 0.000 0.270 332 K C 0.982 177.649 176.600 0.112 0.000 0.955 332 K CA 0.383 56.821 56.287 0.252 0.000 0.723 332 K CB -2.434 30.235 32.500 0.283 0.000 1.382 332 K HN 0.378 nan 8.250 nan 0.000 0.461 333 I N -0.067 120.507 120.570 0.006 0.000 2.151 333 I HA -0.338 3.832 4.170 -0.001 0.000 0.243 333 I C 2.367 178.048 176.117 -0.727 0.000 1.080 333 I CA 1.901 62.896 61.300 -0.508 0.000 1.339 333 I CB -0.225 37.746 38.000 -0.047 0.000 1.039 333 I HN 0.485 nan 8.210 nan 0.000 0.409 334 A N 0.520 123.024 122.820 -0.526 0.000 2.076 334 A HA -0.224 4.095 4.320 -0.001 0.000 0.220 334 A C 2.410 179.786 177.584 -0.347 0.000 1.160 334 A CA 2.050 53.700 52.037 -0.645 0.000 0.653 334 A CB -0.764 17.601 19.000 -1.058 0.000 0.801 334 A HN 0.572 nan 8.150 nan 0.000 0.455 335 S N -1.188 114.369 115.700 -0.238 0.000 2.481 335 S HA -0.073 4.397 4.470 -0.001 0.000 0.231 335 S C 1.483 176.151 174.600 0.113 0.000 0.996 335 S CA 0.833 59.020 58.200 -0.020 0.000 0.942 335 S CB -0.545 62.718 63.200 0.106 0.000 0.768 335 S HN 0.987 nan 8.310 nan 0.000 0.520 336 W N -0.093 121.262 121.300 0.092 0.000 2.520 336 W HA 0.632 5.292 4.660 -0.001 0.000 0.272 336 W C 0.065 176.658 176.519 0.123 0.000 0.984 336 W CA -0.239 57.168 57.345 0.103 0.000 1.314 336 W CB -0.070 29.460 29.460 0.117 0.000 0.945 336 W HN 0.305 nan 8.180 nan 0.000 0.596 337 A N 2.875 125.570 122.820 -0.209 0.000 2.269 337 A HA 0.262 4.582 4.320 -0.001 0.000 0.302 337 A C 0.987 178.618 177.584 0.078 0.000 1.266 337 A CA -0.081 51.922 52.037 -0.057 0.000 0.894 337 A CB 0.475 19.252 19.000 -0.371 0.000 1.147 337 A HN 0.121 nan 8.150 nan 0.000 0.537 338 D N 1.733 122.222 120.400 0.148 0.000 2.117 338 D HA -0.050 4.590 4.640 -0.001 0.000 0.197 338 D C 0.307 176.656 176.300 0.081 0.000 0.987 338 D CA 1.538 55.608 54.000 0.118 0.000 0.829 338 D CB 0.098 40.965 40.800 0.111 0.000 0.961 338 D HN 0.516 nan 8.370 nan 0.000 0.460 339 L N 0.345 121.623 121.223 0.092 0.000 2.401 339 L HA 0.415 4.755 4.340 -0.001 0.000 0.266 339 L C -0.291 176.672 176.870 0.156 0.000 0.991 339 L CA -0.951 53.886 54.840 -0.006 0.000 0.818 339 L CB 2.728 44.669 42.059 -0.198 0.000 1.321 339 L HN -0.212 nan 8.230 nan 0.000 0.413 340 V N -1.171 118.778 119.914 0.060 0.000 3.141 340 V HA 0.746 4.866 4.120 -0.001 0.000 0.312 340 V C -1.159 174.992 176.094 0.095 0.000 1.157 340 V CA -0.704 61.723 62.300 0.212 0.000 1.041 340 V CB 2.062 34.013 31.823 0.213 0.000 1.071 340 V HN 0.888 nan 8.190 nan 0.000 0.441 341 N N 0.768 119.620 118.700 0.253 0.000 2.381 341 N HA 0.889 5.628 4.740 -0.001 0.000 0.294 341 N C -0.730 174.841 175.510 0.102 0.000 1.216 341 N CA -0.274 52.836 53.050 0.100 0.000 0.803 341 N CB 2.147 40.745 38.487 0.185 0.000 1.372 341 N HN 1.454 nan 8.380 nan 0.000 0.500 342 A N -0.176 122.649 122.820 0.008 0.000 2.515 342 A HA 0.483 4.802 4.320 -0.001 0.000 0.298 342 A C -1.241 176.332 177.584 -0.017 0.000 1.059 342 A CA -0.716 51.350 52.037 0.048 0.000 0.698 342 A CB 0.940 19.977 19.000 0.061 0.000 1.289 342 A HN 0.739 nan 8.150 nan 0.000 0.404 343 H N 1.281 120.417 119.070 0.110 0.000 2.582 343 H HA 0.271 4.826 4.556 -0.001 0.000 0.345 343 H C 1.326 176.716 175.328 0.102 0.000 1.104 343 H CA 0.846 56.972 56.048 0.131 0.000 1.390 343 H CB 1.789 31.632 29.762 0.136 0.000 1.461 343 H HN 0.601 nan 8.280 nan 0.000 0.551 344 V N 1.220 121.284 119.914 0.250 0.000 3.649 344 V HA -0.015 4.105 4.120 -0.001 0.000 0.275 344 V C 2.046 178.136 176.094 -0.007 0.000 1.281 344 V CA 0.360 62.686 62.300 0.043 0.000 1.143 344 V CB -0.435 31.330 31.823 -0.098 0.000 0.892 344 V HN 0.464 nan 8.190 nan 0.000 0.441 345 V N 2.337 122.329 119.914 0.129 0.000 2.370 345 V HA -0.134 3.986 4.120 -0.001 0.000 0.252 345 V C 0.521 176.647 176.094 0.054 0.000 1.068 345 V CA 3.016 65.388 62.300 0.119 0.000 1.061 345 V CB -1.060 30.882 31.823 0.198 0.000 0.656 345 V HN 0.631 nan 8.190 nan 0.000 0.455 346 P HA 0.241 nan 4.420 nan 0.000 0.237 346 P C 0.636 177.944 177.300 0.013 0.000 1.178 346 P CA 1.302 64.424 63.100 0.036 0.000 0.766 346 P CB -0.436 31.291 31.700 0.044 0.000 0.876 347 G N -0.346 108.450 108.800 -0.006 0.000 2.655 347 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.680 347 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.680 347 G C 0.850 175.740 174.900 -0.017 0.000 1.302 347 G CA -0.068 45.023 45.100 -0.015 0.000 0.872 347 G HN 0.163 nan 8.290 nan 0.000 0.540 348 S N -0.654 115.044 115.700 -0.004 0.000 2.507 348 S HA 0.139 4.608 4.470 -0.001 0.000 0.235 348 S C 2.520 177.082 174.600 -0.063 0.000 0.988 348 S CA 1.619 59.807 58.200 -0.020 0.000 0.944 348 S CB -0.267 63.000 63.200 0.112 0.000 0.762 348 S HN 2.208 nan 8.310 nan 0.000 0.526 349 G N 1.468 110.254 108.800 -0.023 0.000 2.475 349 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.220 349 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.220 349 G C 1.401 176.268 174.900 -0.054 0.000 1.125 349 G CA 0.845 45.928 45.100 -0.027 0.000 0.755 349 G HN 0.494 nan 8.290 nan 0.000 0.565 350 V N 0.391 120.276 119.914 -0.048 0.000 2.343 350 V HA -0.167 3.953 4.120 -0.001 0.000 0.247 350 V C 2.951 178.983 176.094 -0.103 0.000 1.051 350 V CA 2.111 64.383 62.300 -0.047 0.000 1.036 350 V CB -0.175 31.652 31.823 0.006 0.000 0.654 350 V HN 0.225 nan 8.190 nan 0.000 0.451 351 V N -0.168 119.651 119.914 -0.159 0.000 2.379 351 V HA -0.198 3.921 4.120 -0.001 0.000 0.245 351 V C 2.469 178.428 176.094 -0.226 0.000 1.044 351 V CA 2.190 64.363 62.300 -0.212 0.000 1.036 351 V CB -0.786 30.771 31.823 -0.443 0.000 0.664 351 V HN 0.520 nan 8.190 nan 0.000 0.453 352 K N 0.589 120.848 120.400 -0.236 0.000 2.063 352 K HA -0.129 4.190 4.320 -0.001 0.000 0.208 352 K C 2.271 178.799 176.600 -0.120 0.000 1.048 352 K CA 1.607 57.826 56.287 -0.113 0.000 0.928 352 K CB -0.662 31.829 32.500 -0.015 0.000 0.713 352 K HN 0.551 nan 8.250 nan 0.000 0.442 353 G N 1.434 110.165 108.800 -0.115 0.000 2.404 353 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.215 353 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.215 353 G C 1.514 176.321 174.900 -0.155 0.000 1.174 353 G CA 0.492 45.525 45.100 -0.111 0.000 0.780 353 G HN 0.079 nan 8.290 nan 0.000 0.537 354 L N -0.058 121.038 121.223 -0.212 0.000 2.046 354 L HA -0.133 4.207 4.340 -0.001 0.000 0.208 354 L C 2.977 179.583 176.870 -0.439 0.000 1.077 354 L CA 1.561 56.239 54.840 -0.270 0.000 0.747 354 L CB -0.477 41.392 42.059 -0.317 0.000 0.896 354 L HN 0.317 nan 8.230 nan 0.000 0.432 355 Q N 0.362 119.755 119.800 -0.678 0.000 2.124 355 Q HA -0.289 4.051 4.340 -0.001 0.000 0.202 355 Q C 2.107 177.786 176.000 -0.535 0.000 0.977 355 Q CA 1.844 57.011 55.803 -1.061 0.000 0.850 355 Q CB -0.010 28.426 28.738 -0.504 0.000 0.901 355 Q HN 0.454 nan 8.270 nan 0.000 0.429 356 E N -0.880 119.144 120.200 -0.293 0.000 2.097 356 E HA -0.217 4.132 4.350 -0.001 0.000 0.196 356 E C 1.753 178.245 176.600 -0.180 0.000 1.000 356 E CA 1.696 57.986 56.400 -0.183 0.000 0.804 356 E CB 0.141 29.769 29.700 -0.120 0.000 0.740 356 E HN 0.279 nan 8.360 nan 0.000 0.454 357 V N -0.507 119.302 119.914 -0.175 0.000 2.446 357 V HA -0.024 4.096 4.120 -0.001 0.000 0.244 357 V C 2.235 178.207 176.094 -0.202 0.000 1.039 357 V CA 1.602 63.796 62.300 -0.177 0.000 1.045 357 V CB -0.254 31.461 31.823 -0.181 0.000 0.681 357 V HN 0.454 nan 8.190 nan 0.000 0.459 358 G N -0.241 108.458 108.800 -0.168 0.000 2.408 358 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.215 358 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.215 358 G C 1.543 176.402 174.900 -0.069 0.000 1.156 358 G CA 0.809 45.900 45.100 -0.015 0.000 0.793 358 G HN 0.373 nan 8.290 nan 0.000 0.535 359 L N 1.738 122.820 121.223 -0.236 0.000 2.017 359 L HA 0.079 4.419 4.340 -0.001 0.000 0.208 359 L C -0.027 176.738 176.870 -0.174 0.000 1.073 359 L CA 1.770 56.549 54.840 -0.102 0.000 0.745 359 L CB -1.033 40.954 42.059 -0.119 0.000 0.894 359 L HN 0.080 nan 8.230 nan 0.000 0.432 360 P HA -0.137 nan 4.420 nan 0.000 0.219 360 P C 1.622 178.671 177.300 -0.419 0.000 1.146 360 P CA 1.379 64.315 63.100 -0.273 0.000 0.808 360 P CB -0.031 31.564 31.700 -0.175 0.000 0.779 361 L N -2.170 118.882 121.223 -0.285 0.000 2.611 361 L HA 0.132 4.472 4.340 -0.001 0.000 0.229 361 L C 0.263 177.099 176.870 -0.057 0.000 1.137 361 L CA -0.062 54.672 54.840 -0.177 0.000 0.901 361 L CB -0.867 41.137 42.059 -0.092 0.000 1.098 361 L HN 0.176 nan 8.230 nan 0.000 0.456 362 H N -0.808 118.316 119.070 0.090 0.000 2.820 362 H HA -0.124 4.431 4.556 -0.001 0.000 0.295 362 H C 0.314 175.778 175.328 0.227 0.000 1.187 362 H CA 0.184 56.315 56.048 0.137 0.000 1.144 362 H CB -1.245 28.561 29.762 0.075 0.000 1.354 362 H HN 0.303 nan 8.280 nan 0.000 0.395 363 R N 0.662 121.359 120.500 0.328 0.000 2.546 363 R HA 0.667 5.007 4.340 -0.001 0.000 0.266 363 R C 1.216 177.684 176.300 0.280 0.000 1.086 363 R CA 0.161 56.454 56.100 0.322 0.000 1.160 363 R CB 0.834 31.367 30.300 0.388 0.000 1.138 363 R HN 0.327 nan 8.270 nan 0.000 0.567 364 G N -1.216 107.555 108.800 -0.049 0.000 2.600 364 G HA2 0.517 4.476 3.960 -0.001 0.000 0.303 364 G HA3 0.517 4.476 3.960 -0.001 0.000 0.303 364 G C -1.333 173.119 174.900 -0.746 0.000 1.253 364 G CA -0.318 44.457 45.100 -0.540 0.000 0.974 364 G HN 0.581 nan 8.290 nan 0.000 0.483 365 C N 0.329 119.006 119.300 -1.038 0.000 2.712 365 C HA 0.812 5.271 4.460 -0.001 0.000 0.308 365 C C -0.692 173.928 174.990 -0.616 0.000 1.201 365 C CA -0.721 57.785 59.018 -0.854 0.000 1.554 365 C CB 0.266 27.303 27.740 -1.173 0.000 2.117 365 C HN 0.627 nan 8.230 nan 0.000 0.480 366 L N 5.316 126.249 121.223 -0.483 0.000 2.329 366 L HA 0.603 4.943 4.340 -0.001 0.000 0.279 366 L C -0.542 176.153 176.870 -0.292 0.000 1.014 366 L CA -0.472 54.102 54.840 -0.443 0.000 0.814 366 L CB 1.366 43.132 42.059 -0.489 0.000 1.257 366 L HN 0.489 nan 8.230 nan 0.000 0.424 367 L N 4.029 125.090 121.223 -0.270 0.000 2.309 367 L HA 0.487 4.827 4.340 -0.001 0.000 0.282 367 L C -0.213 176.690 176.870 0.054 0.000 1.036 367 L CA -0.629 54.162 54.840 -0.082 0.000 0.806 367 L CB 1.943 43.978 42.059 -0.039 0.000 1.220 367 L HN 0.494 nan 8.230 nan 0.000 0.429 368 I N 2.756 123.359 120.570 0.056 0.000 2.347 368 I HA 0.094 4.263 4.170 -0.001 0.000 0.294 368 I C 1.001 177.256 176.117 0.230 0.000 1.090 368 I CA 0.227 61.587 61.300 0.100 0.000 1.314 368 I CB 1.295 39.268 38.000 -0.045 0.000 1.423 368 I HN 0.792 nan 8.210 nan 0.000 0.503 369 A N 5.546 128.491 122.820 0.208 0.000 2.063 369 A HA 0.260 4.579 4.320 -0.001 0.000 0.211 369 A C 0.656 178.339 177.584 0.164 0.000 1.177 369 A CA 0.568 52.712 52.037 0.178 0.000 0.759 369 A CB 0.279 19.277 19.000 -0.003 0.000 0.857 369 A HN 0.689 nan 8.150 nan 0.000 0.468 370 E N -1.492 118.786 120.200 0.129 0.000 2.392 370 E HA 0.639 4.989 4.350 -0.001 0.000 0.279 370 E C -1.582 175.071 176.600 0.088 0.000 0.964 370 E CA -0.443 56.009 56.400 0.087 0.000 0.777 370 E CB 2.013 31.756 29.700 0.071 0.000 1.249 370 E HN 0.278 nan 8.360 nan 0.000 0.449 371 M N 0.807 120.442 119.600 0.057 0.000 2.501 371 M HA 0.264 4.743 4.480 -0.001 0.000 0.293 371 M C 0.392 176.721 176.300 0.048 0.000 1.192 371 M CA -0.583 54.755 55.300 0.063 0.000 0.886 371 M CB 2.219 34.854 32.600 0.059 0.000 1.710 371 M HN 0.441 nan 8.290 nan 0.000 0.457 372 S N 0.288 116.025 115.700 0.063 0.000 2.558 372 S HA 0.075 4.544 4.470 -0.001 0.000 0.217 372 S C 0.471 175.085 174.600 0.023 0.000 0.975 372 S CA 0.057 58.290 58.200 0.055 0.000 0.912 372 S CB 0.076 63.332 63.200 0.093 0.000 0.776 372 S HN 0.758 nan 8.310 nan 0.000 0.526 373 S N 1.182 116.893 115.700 0.018 0.000 2.580 373 S HA 0.300 4.770 4.470 -0.001 0.000 0.274 373 S C 0.079 174.671 174.600 -0.014 0.000 1.329 373 S CA -0.550 57.653 58.200 0.004 0.000 1.036 373 S CB 0.779 63.983 63.200 0.007 0.000 0.919 373 S HN 0.225 nan 8.310 nan 0.000 0.515 374 T N 2.259 116.803 114.554 -0.017 0.000 2.853 374 T HA 0.478 4.827 4.350 -0.001 0.000 0.298 374 T C 1.472 176.154 174.700 -0.031 0.000 0.978 374 T CA 0.664 62.749 62.100 -0.025 0.000 1.152 374 T CB 0.062 68.917 68.868 -0.023 0.000 0.914 374 T HN 1.526 nan 8.240 nan 0.000 0.539 375 G N 2.770 111.548 108.800 -0.037 0.000 2.176 375 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.253 375 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.253 375 G C 0.444 175.307 174.900 -0.061 0.000 0.979 375 G CA 0.141 45.215 45.100 -0.044 0.000 0.641 375 G HN 1.025 nan 8.290 nan 0.000 0.530 376 S N -0.204 115.459 115.700 -0.062 0.000 2.563 376 S HA 0.306 4.775 4.470 -0.001 0.000 0.294 376 S C 1.542 176.065 174.600 -0.127 0.000 1.279 376 S CA 0.300 58.445 58.200 -0.091 0.000 1.069 376 S CB 0.227 63.387 63.200 -0.068 0.000 0.828 376 S HN 0.566 nan 8.310 nan 0.000 0.497 377 L N 3.839 124.941 121.223 -0.201 0.000 2.628 377 L HA 0.290 4.630 4.340 -0.001 0.000 0.229 377 L C 1.277 177.887 176.870 -0.434 0.000 1.137 377 L CA -0.102 54.593 54.840 -0.243 0.000 0.909 377 L CB -0.326 41.600 42.059 -0.222 0.000 1.137 377 L HN 0.757 nan 8.230 nan 0.000 0.470 378 A N 1.170 123.714 122.820 -0.460 0.000 3.078 378 A HA 0.468 4.787 4.320 -0.001 0.000 0.279 378 A C 0.501 178.009 177.584 -0.126 0.000 1.594 378 A CA -0.134 51.570 52.037 -0.555 0.000 1.301 378 A CB -0.699 18.092 19.000 -0.350 0.000 1.162 378 A HN 0.313 nan 8.150 nan 0.000 0.585 379 T N -3.358 111.164 114.554 -0.053 0.000 2.838 379 T HA 0.763 5.112 4.350 -0.001 0.000 0.292 379 T C 0.940 175.685 174.700 0.075 0.000 1.113 379 T CA 0.170 62.281 62.100 0.019 0.000 1.008 379 T CB 1.092 69.953 68.868 -0.011 0.000 1.259 379 T HN 1.914 nan 8.240 nan 0.000 0.520 380 G N 1.490 110.321 108.800 0.051 0.000 2.685 380 G HA2 -0.369 3.591 3.960 -0.001 0.000 0.329 380 G HA3 -0.369 3.591 3.960 -0.001 0.000 0.329 380 G C 0.625 175.565 174.900 0.067 0.000 1.271 380 G CA 1.049 46.178 45.100 0.049 0.000 1.003 380 G HN 0.849 nan 8.290 nan 0.000 0.549 381 D N -0.633 119.810 120.400 0.071 0.000 2.178 381 D HA -0.045 4.594 4.640 -0.001 0.000 0.201 381 D C 1.878 178.228 176.300 0.083 0.000 0.980 381 D CA 1.684 55.721 54.000 0.060 0.000 0.842 381 D CB -0.245 40.585 40.800 0.050 0.000 0.948 381 D HN 0.498 nan 8.370 nan 0.000 0.472 382 Y N 1.661 121.963 120.300 0.003 0.000 2.145 382 Y HA -0.259 4.290 4.550 -0.001 0.000 0.286 382 Y C 2.390 178.293 175.900 0.006 0.000 1.145 382 Y CA 1.966 60.072 58.100 0.010 0.000 1.148 382 Y CB -0.288 38.179 38.460 0.012 0.000 0.981 382 Y HN -0.111 nan 8.280 nan 0.000 0.507 383 T N 0.607 115.318 114.554 0.263 0.000 2.684 383 T HA -0.205 4.145 4.350 -0.001 0.000 0.267 383 T C 1.847 176.545 174.700 -0.004 0.000 1.036 383 T CA 1.829 64.004 62.100 0.126 0.000 1.148 383 T CB -0.269 68.643 68.868 0.072 0.000 0.863 383 T HN 0.336 nan 8.240 nan 0.000 0.436 384 R N 0.792 121.290 120.500 -0.002 0.000 2.096 384 R HA 0.023 4.362 4.340 -0.001 0.000 0.235 384 R C 2.818 179.097 176.300 -0.036 0.000 1.127 384 R CA 1.223 57.307 56.100 -0.026 0.000 0.968 384 R CB -0.452 29.844 30.300 -0.006 0.000 0.861 384 R HN 0.376 nan 8.270 nan 0.000 0.440 385 A N 1.240 124.025 122.820 -0.057 0.000 1.902 385 A HA -0.122 4.197 4.320 -0.001 0.000 0.217 385 A C 2.380 179.912 177.584 -0.086 0.000 1.181 385 A CA 1.644 53.628 52.037 -0.088 0.000 0.623 385 A CB -0.650 18.253 19.000 -0.162 0.000 0.818 385 A HN 0.396 nan 8.150 nan 0.000 0.443 386 A N -0.474 122.281 122.820 -0.107 0.000 1.883 386 A HA -0.072 4.248 4.320 -0.001 0.000 0.217 386 A C 2.243 179.869 177.584 0.071 0.000 1.186 386 A CA 2.005 54.030 52.037 -0.020 0.000 0.624 386 A CB -1.029 17.992 19.000 0.034 0.000 0.822 386 A HN 0.433 nan 8.150 nan 0.000 0.444 387 V N -0.124 119.781 119.914 -0.016 0.000 2.343 387 V HA -0.257 3.863 4.120 -0.001 0.000 0.247 387 V C 2.637 178.783 176.094 0.087 0.000 1.051 387 V CA 2.300 64.599 62.300 -0.001 0.000 1.036 387 V CB -0.833 30.893 31.823 -0.162 0.000 0.654 387 V HN 0.680 nan 8.190 nan 0.000 0.451 388 R N -0.279 120.253 120.500 0.054 0.000 2.091 388 R HA -0.168 4.172 4.340 -0.001 0.000 0.238 388 R C 2.309 178.673 176.300 0.105 0.000 1.136 388 R CA 1.899 58.042 56.100 0.073 0.000 0.959 388 R CB -0.241 30.083 30.300 0.040 0.000 0.856 388 R HN 0.430 nan 8.270 nan 0.000 0.437 389 M N -0.305 119.356 119.600 0.102 0.000 2.175 389 M HA -0.083 4.397 4.480 -0.001 0.000 0.264 389 M C 2.425 178.862 176.300 0.228 0.000 1.063 389 M CA 1.579 56.980 55.300 0.168 0.000 1.119 389 M CB -0.196 32.451 32.600 0.078 0.000 1.377 389 M HN 0.312 nan 8.290 nan 0.000 0.415 390 A N 0.607 123.501 122.820 0.122 0.000 1.902 390 A HA -0.173 4.146 4.320 -0.001 0.000 0.217 390 A C 1.919 179.641 177.584 0.230 0.000 1.181 390 A CA 1.731 53.786 52.037 0.030 0.000 0.623 390 A CB -0.632 18.154 19.000 -0.356 0.000 0.818 390 A HN 0.522 nan 8.150 nan 0.000 0.443 391 E N -0.313 120.047 120.200 0.267 0.000 2.106 391 E HA -0.174 4.176 4.350 -0.001 0.000 0.192 391 E C 1.846 178.537 176.600 0.153 0.000 0.984 391 E CA 1.209 57.789 56.400 0.301 0.000 0.806 391 E CB -0.154 29.692 29.700 0.244 0.000 0.750 391 E HN 0.724 nan 8.360 nan 0.000 0.458 392 E N -0.295 119.957 120.200 0.087 0.000 2.338 392 E HA -0.118 4.232 4.350 -0.001 0.000 0.197 392 E C 0.248 176.613 176.600 -0.391 0.000 1.007 392 E CA 0.723 57.043 56.400 -0.133 0.000 0.849 392 E CB 0.104 29.705 29.700 -0.164 0.000 0.774 392 E HN 0.363 nan 8.360 nan 0.000 0.506 393 H N -1.728 117.408 119.070 0.109 0.000 2.676 393 H HA 0.112 4.668 4.556 -0.001 0.000 0.238 393 H C 0.888 176.313 175.328 0.162 0.000 1.276 393 H CA 0.006 56.130 56.048 0.127 0.000 0.983 393 H CB 0.652 30.490 29.762 0.127 0.000 2.000 393 H HN 0.026 nan 8.280 nan 0.000 0.584 394 S N 0.134 115.963 115.700 0.216 0.000 2.555 394 S HA -0.158 4.312 4.470 -0.001 0.000 0.230 394 S C 1.761 176.493 174.600 0.221 0.000 0.978 394 S CA 0.671 59.001 58.200 0.217 0.000 0.934 394 S CB 0.124 63.411 63.200 0.146 0.000 0.766 394 S HN 0.624 nan 8.310 nan 0.000 0.533 395 E N 0.082 120.419 120.200 0.229 0.000 2.418 395 E HA -0.081 4.268 4.350 -0.001 0.000 0.197 395 E C 1.118 178.009 176.600 0.486 0.000 1.026 395 E CA 0.609 57.172 56.400 0.273 0.000 0.862 395 E CB -0.308 29.493 29.700 0.168 0.000 0.799 395 E HN 0.658 nan 8.360 nan 0.000 0.518 396 F N 0.652 120.726 119.950 0.206 0.000 2.570 396 F HA 0.218 4.744 4.527 -0.001 0.000 0.290 396 F C 0.267 176.000 175.800 -0.113 0.000 0.910 396 F CA -0.299 57.751 58.000 0.083 0.000 1.119 396 F CB 0.659 39.698 39.000 0.065 0.000 0.922 396 F HN -0.272 nan 8.300 nan 0.000 0.703 397 V N 3.691 123.522 119.914 -0.138 0.000 2.455 397 V HA 0.155 4.274 4.120 -0.001 0.000 0.273 397 V C 1.183 177.151 176.094 -0.210 0.000 1.045 397 V CA 0.421 62.532 62.300 -0.316 0.000 0.976 397 V CB 0.788 32.494 31.823 -0.196 0.000 0.993 397 V HN 0.252 nan 8.190 nan 0.000 0.475 398 V N 2.113 121.802 119.914 -0.375 0.000 3.578 398 V HA 0.794 4.914 4.120 -0.001 0.000 0.290 398 V C 0.701 176.693 176.094 -0.169 0.000 1.376 398 V CA 0.915 63.077 62.300 -0.230 0.000 1.083 398 V CB -0.157 31.450 31.823 -0.360 0.000 0.911 398 V HN 1.039 nan 8.190 nan 0.000 0.433 399 G N -0.177 108.321 108.800 -0.504 0.000 2.360 399 G HA2 0.462 4.421 3.960 -0.001 0.000 0.276 399 G HA3 0.462 4.421 3.960 -0.001 0.000 0.276 399 G C -1.873 172.338 174.900 -1.147 0.000 1.256 399 G CA -0.554 44.059 45.100 -0.811 0.000 0.890 399 G HN 0.149 nan 8.290 nan 0.000 0.486 400 F N -0.191 119.547 119.950 -0.353 0.000 2.588 400 F HA 0.672 5.199 4.527 -0.000 0.000 0.310 400 F C -0.065 175.651 175.800 -0.140 0.000 1.082 400 F CA -1.063 56.783 58.000 -0.256 0.000 0.929 400 F CB 2.089 40.943 39.000 -0.244 0.000 1.254 400 F HN 0.201 nan 8.300 nan 0.000 0.455 401 I N 2.555 123.193 120.570 0.114 0.000 2.325 401 I HA 0.536 4.706 4.170 -0.001 0.000 0.291 401 I C 0.002 176.217 176.117 0.163 0.000 1.019 401 I CA -0.151 61.219 61.300 0.117 0.000 1.302 401 I CB 0.488 38.543 38.000 0.093 0.000 1.401 401 I HN 0.704 nan 8.210 nan 0.000 0.485 402 S N 2.861 118.661 115.700 0.166 0.000 2.611 402 S HA 0.546 5.015 4.470 -0.001 0.000 0.268 402 S C 0.381 175.056 174.600 0.125 0.000 1.156 402 S CA -0.245 58.042 58.200 0.145 0.000 0.817 402 S CB 1.282 64.573 63.200 0.152 0.000 1.122 402 S HN 0.648 nan 8.310 nan 0.000 0.466 403 G N 0.181 109.045 108.800 0.108 0.000 2.494 403 G HA2 0.433 4.393 3.960 -0.001 0.000 0.216 403 G HA3 0.433 4.393 3.960 -0.001 0.000 0.216 403 G C 0.263 175.199 174.900 0.060 0.000 1.140 403 G CA 0.585 45.754 45.100 0.114 0.000 0.801 403 G HN 0.880 nan 8.290 nan 0.000 0.536 404 S N -1.497 114.226 115.700 0.037 0.000 2.720 404 S HA 0.521 4.990 4.470 -0.001 0.000 0.287 404 S C -0.660 173.868 174.600 -0.119 0.000 1.168 404 S CA -0.891 57.290 58.200 -0.033 0.000 0.832 404 S CB 1.656 64.848 63.200 -0.014 0.000 1.166 404 S HN 0.207 nan 8.310 nan 0.000 0.493 405 R N 1.258 121.598 120.500 -0.266 0.000 2.522 405 R HA 0.154 4.493 4.340 -0.001 0.000 0.284 405 R C 0.812 176.969 176.300 -0.237 0.000 1.032 405 R CA 0.113 55.880 56.100 -0.556 0.000 1.049 405 R CB 0.162 30.214 30.300 -0.413 0.000 0.956 405 R HN 0.528 nan 8.270 nan 0.000 0.422 406 V N -1.201 118.653 119.914 -0.100 0.000 3.605 406 V HA 0.216 4.336 4.120 -0.001 0.000 0.284 406 V C 0.245 176.282 176.094 -0.096 0.000 1.386 406 V CA 0.012 62.237 62.300 -0.124 0.000 1.053 406 V CB 0.925 32.561 31.823 -0.311 0.000 0.857 406 V HN 0.509 nan 8.190 nan 0.000 0.436 407 S N 0.930 116.688 115.700 0.097 0.000 2.536 407 S HA 0.580 5.049 4.470 -0.001 0.000 0.271 407 S C 0.289 175.041 174.600 0.253 0.000 1.134 407 S CA -0.209 58.108 58.200 0.195 0.000 0.897 407 S CB 2.028 65.443 63.200 0.359 0.000 1.094 407 S HN 0.459 nan 8.310 nan 0.000 0.473 408 M N 2.098 121.809 119.600 0.186 0.000 2.541 408 M HA 0.366 4.846 4.480 -0.001 0.000 0.252 408 M C -0.001 176.405 176.300 0.177 0.000 1.125 408 M CA 0.367 55.757 55.300 0.150 0.000 1.091 408 M CB -0.436 32.216 32.600 0.088 0.000 1.420 408 M HN 0.321 nan 8.290 nan 0.000 0.486 409 K N 3.217 123.762 120.400 0.241 0.000 2.378 409 K HA 0.152 4.471 4.320 -0.001 0.000 0.288 409 K C -1.731 174.956 176.600 0.144 0.000 1.057 409 K CA -1.278 55.103 56.287 0.156 0.000 0.971 409 K CB 0.520 33.096 32.500 0.126 0.000 0.975 409 K HN 0.068 nan 8.250 nan 0.000 0.475 410 P HA -0.078 nan 4.420 nan 0.000 0.233 410 P C 0.056 177.384 177.300 0.046 0.000 1.167 410 P CA 0.849 64.006 63.100 0.096 0.000 0.770 410 P CB 0.368 32.110 31.700 0.070 0.000 0.837 411 E N -0.955 119.191 120.200 -0.090 0.000 2.347 411 E HA -0.019 4.330 4.350 -0.001 0.000 0.196 411 E C 0.179 176.668 176.600 -0.185 0.000 1.008 411 E CA 0.567 56.859 56.400 -0.180 0.000 0.852 411 E CB -0.509 28.995 29.700 -0.326 0.000 0.783 411 E HN 0.248 nan 8.360 nan 0.000 0.505 412 F N 0.547 120.513 119.950 0.026 0.000 2.394 412 F HA 0.292 4.818 4.527 -0.001 0.000 0.340 412 F C 0.421 176.175 175.800 -0.078 0.000 1.105 412 F CA -1.008 56.944 58.000 -0.081 0.000 1.124 412 F CB 0.458 39.433 39.000 -0.042 0.000 1.145 412 F HN -0.184 nan 8.300 nan 0.000 0.505 413 L N 4.217 125.466 121.223 0.042 0.000 2.350 413 L HA 0.315 4.654 4.340 -0.001 0.000 0.275 413 L C -0.086 176.706 176.870 -0.130 0.000 1.099 413 L CA -0.357 54.479 54.840 -0.005 0.000 0.808 413 L CB 0.595 42.608 42.059 -0.075 0.000 1.149 413 L HN 0.483 nan 8.230 nan 0.000 0.442 414 H N 4.058 123.206 119.070 0.131 0.000 2.539 414 H HA 0.413 4.969 4.556 -0.000 0.000 0.332 414 H C -1.012 174.360 175.328 0.074 0.000 1.031 414 H CA -0.714 55.415 56.048 0.135 0.000 1.206 414 H CB 1.870 31.724 29.762 0.153 0.000 1.446 414 H HN 0.239 nan 8.280 nan 0.000 0.496 415 L N 2.676 123.981 121.223 0.137 0.000 2.317 415 L HA 0.393 4.732 4.340 -0.001 0.000 0.281 415 L C 0.417 177.361 176.870 0.122 0.000 1.024 415 L CA -0.149 54.746 54.840 0.093 0.000 0.810 415 L CB 1.937 44.013 42.059 0.028 0.000 1.240 415 L HN 0.564 nan 8.230 nan 0.000 0.427 416 T N 2.924 117.543 114.554 0.108 0.000 2.952 416 T HA 0.451 4.800 4.350 -0.001 0.000 0.305 416 T C -2.761 171.992 174.700 0.090 0.000 1.064 416 T CA -1.257 60.902 62.100 0.099 0.000 1.008 416 T CB 2.154 71.069 68.868 0.078 0.000 1.078 416 T HN 0.172 nan 8.240 nan 0.000 0.459 417 P HA 0.381 nan 4.420 nan 0.000 0.265 417 P C -0.099 177.257 177.300 0.092 0.000 1.193 417 P CA 0.093 63.246 63.100 0.088 0.000 0.765 417 P CB 0.500 32.256 31.700 0.093 0.000 0.823 418 G N 1.396 110.258 108.800 0.104 0.000 2.714 418 G HA2 0.462 4.421 3.960 -0.001 0.000 0.292 418 G HA3 0.462 4.421 3.960 -0.001 0.000 0.292 418 G C -0.891 174.106 174.900 0.162 0.000 1.308 418 G CA -0.736 44.454 45.100 0.151 0.000 0.964 418 G HN 0.482 nan 8.290 nan 0.000 0.484 419 V N 0.632 120.668 119.914 0.204 0.000 2.872 419 V HA 0.221 4.341 4.120 -0.001 0.000 0.307 419 V C 1.008 177.235 176.094 0.223 0.000 1.072 419 V CA -0.164 62.245 62.300 0.181 0.000 1.148 419 V CB 0.971 32.881 31.823 0.145 0.000 0.954 419 V HN 0.947 nan 8.190 nan 0.000 0.490 420 Q N 5.377 125.254 119.800 0.129 0.000 2.584 420 Q HA 0.271 4.610 4.340 -0.001 0.000 0.235 420 Q C -0.488 175.594 176.000 0.137 0.000 1.079 420 Q CA -0.479 55.371 55.803 0.077 0.000 0.977 420 Q CB 0.451 29.214 28.738 0.042 0.000 1.293 420 Q HN 0.692 nan 8.270 nan 0.000 0.553 421 L N 1.178 122.432 121.223 0.052 0.000 2.456 421 L HA 0.160 4.500 4.340 -0.001 0.000 0.272 421 L C 0.168 177.086 176.870 0.080 0.000 1.189 421 L CA 0.471 55.366 54.840 0.091 0.000 0.846 421 L CB 0.189 42.250 42.059 0.004 0.000 1.111 421 L HN 0.739 nan 8.230 nan 0.000 0.475 422 E N 1.117 121.374 120.200 0.095 0.000 2.367 422 E HA 0.675 5.024 4.350 -0.001 0.000 0.273 422 E C -0.953 175.676 176.600 0.049 0.000 0.903 422 E CA -0.868 55.568 56.400 0.060 0.000 0.764 422 E CB 2.191 31.926 29.700 0.059 0.000 1.252 422 E HN 0.663 nan 8.360 nan 0.000 0.446 433 N N 1.250 120.000 118.700 0.083 0.000 2.214 433 N HA 0.161 4.900 4.740 -0.001 0.000 0.214 433 N C 0.113 175.640 175.510 0.028 0.000 1.132 433 N CA 0.758 53.836 53.050 0.045 0.000 0.856 433 N CB 0.645 39.208 38.487 0.126 0.000 1.020 433 N HN 0.326 nan 8.380 nan 0.000 0.509 434 S N 0.746 116.438 115.700 -0.013 0.000 2.592 434 S HA 0.297 4.767 4.470 -0.001 0.000 0.271 434 S C -1.428 173.137 174.600 -0.057 0.000 1.326 434 S CA -0.942 57.229 58.200 -0.048 0.000 1.024 434 S CB 1.818 64.982 63.200 -0.060 0.000 0.921 434 S HN -0.108 nan 8.310 nan 0.000 0.527 435 P HA -0.152 nan 4.420 nan 0.000 0.217 435 P C 1.137 178.421 177.300 -0.027 0.000 1.148 435 P CA 1.312 64.391 63.100 -0.036 0.000 0.828 435 P CB -0.010 31.623 31.700 -0.112 0.000 0.783 436 Q N -0.399 119.368 119.800 -0.056 0.000 2.084 436 Q HA -0.156 4.183 4.340 -0.001 0.000 0.202 436 Q C 2.269 178.240 176.000 -0.049 0.000 0.978 436 Q CA 1.375 57.151 55.803 -0.043 0.000 0.844 436 Q CB -0.573 28.137 28.738 -0.046 0.000 0.898 436 Q HN 0.293 nan 8.270 nan 0.000 0.426 437 E N -0.442 119.717 120.200 -0.069 0.000 2.051 437 E HA -0.072 4.277 4.350 -0.001 0.000 0.189 437 E C 2.167 178.690 176.600 -0.130 0.000 0.979 437 E CA 0.826 57.163 56.400 -0.107 0.000 0.803 437 E CB -0.280 29.328 29.700 -0.155 0.000 0.761 437 E HN 0.165 nan 8.360 nan 0.000 0.451 438 V N 1.825 121.670 119.914 -0.116 0.000 2.237 438 V HA -0.229 3.890 4.120 -0.001 0.000 0.245 438 V C 2.337 178.417 176.094 -0.023 0.000 1.046 438 V CA 1.411 63.658 62.300 -0.089 0.000 1.007 438 V CB -0.299 31.506 31.823 -0.029 0.000 0.638 438 V HN 0.188 nan 8.190 nan 0.000 0.445 439 I N 0.350 120.932 120.570 0.020 0.000 2.429 439 I HA 0.042 4.212 4.170 -0.001 0.000 0.247 439 I C 2.544 178.681 176.117 0.034 0.000 1.099 439 I CA 1.719 63.059 61.300 0.067 0.000 1.422 439 I CB -1.892 36.181 38.000 0.122 0.000 1.112 439 I HN 0.355 nan 8.210 nan 0.000 0.430 440 G N 1.063 109.863 108.800 -0.000 0.000 2.424 440 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.214 440 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.214 440 G C 1.776 176.651 174.900 -0.041 0.000 1.202 440 G CA 1.013 46.095 45.100 -0.030 0.000 0.793 440 G HN 0.236 nan 8.290 nan 0.000 0.534 441 K N 0.397 120.769 120.400 -0.047 0.000 2.067 441 K HA 0.170 4.489 4.320 -0.001 0.000 0.203 441 K C 2.385 178.954 176.600 -0.052 0.000 1.048 441 K CA 0.703 56.961 56.287 -0.049 0.000 0.954 441 K CB -0.254 32.215 32.500 -0.051 0.000 0.737 441 K HN 0.159 nan 8.250 nan 0.000 0.444 442 R N -0.855 119.603 120.500 -0.069 0.000 2.276 442 R HA 0.167 4.507 4.340 -0.001 0.000 0.196 442 R C 0.432 176.695 176.300 -0.062 0.000 0.961 442 R CA 0.637 56.694 56.100 -0.072 0.000 1.024 442 R CB 0.235 30.469 30.300 -0.110 0.000 0.940 442 R HN 0.496 nan 8.270 nan 0.000 0.480 443 G N 1.301 110.081 108.800 -0.034 0.000 2.160 443 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.251 443 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.251 443 G C 0.010 174.922 174.900 0.019 0.000 1.008 443 G CA 0.340 45.435 45.100 -0.007 0.000 0.724 443 G HN 0.301 nan 8.290 nan 0.000 0.514 444 S N -0.266 115.453 115.700 0.031 0.000 2.589 444 S HA 0.367 4.837 4.470 -0.001 0.000 0.265 444 S C 1.060 175.770 174.600 0.184 0.000 1.342 444 S CA 0.039 58.300 58.200 0.100 0.000 1.005 444 S CB 0.976 64.230 63.200 0.091 0.000 0.909 444 S HN 0.291 nan 8.310 nan 0.000 0.555 445 D N 0.061 120.599 120.400 0.231 0.000 2.323 445 D HA 0.242 4.882 4.640 -0.001 0.000 0.218 445 D C 0.209 176.576 176.300 0.113 0.000 0.973 445 D CA 0.896 55.044 54.000 0.246 0.000 0.890 445 D CB 0.288 41.218 40.800 0.217 0.000 1.011 445 D HN 0.324 nan 8.370 nan 0.000 0.499 446 I N 1.040 121.661 120.570 0.084 0.000 2.533 446 I HA 0.309 4.478 4.170 -0.001 0.000 0.290 446 I C -0.820 175.343 176.117 0.077 0.000 1.056 446 I CA -0.815 60.510 61.300 0.042 0.000 1.057 446 I CB 3.279 41.273 38.000 -0.010 0.000 1.240 446 I HN -0.223 nan 8.210 nan 0.000 0.423 447 I N 6.923 127.543 120.570 0.084 0.000 2.354 447 I HA 0.450 4.619 4.170 -0.001 0.000 0.292 447 I C -0.640 175.504 176.117 0.043 0.000 0.989 447 I CA -0.478 60.879 61.300 0.095 0.000 1.188 447 I CB 0.890 38.994 38.000 0.173 0.000 1.342 447 I HN 0.444 nan 8.210 nan 0.000 0.457 448 I N 8.541 129.140 120.570 0.048 0.000 2.312 448 I HA 0.223 4.393 4.170 -0.001 0.000 0.291 448 I C -0.331 175.775 176.117 -0.018 0.000 1.031 448 I CA -0.575 60.737 61.300 0.020 0.000 1.293 448 I CB 1.015 39.051 38.000 0.059 0.000 1.403 448 I HN 0.345 nan 8.210 nan 0.000 0.484 449 V N 3.318 123.172 119.914 -0.099 0.000 2.487 449 V HA 0.799 4.919 4.120 -0.001 0.000 0.298 449 V C 0.407 176.425 176.094 -0.127 0.000 1.028 449 V CA -0.550 61.652 62.300 -0.163 0.000 0.860 449 V CB 1.108 32.662 31.823 -0.449 0.000 0.991 449 V HN 0.738 nan 8.190 nan 0.000 0.427 450 G N 4.209 112.965 108.800 -0.074 0.000 2.527 450 G HA2 0.328 4.288 3.960 -0.001 0.000 0.248 450 G HA3 0.328 4.288 3.960 -0.001 0.000 0.248 450 G C 0.692 175.548 174.900 -0.073 0.000 1.231 450 G CA -0.148 44.919 45.100 -0.055 0.000 0.838 450 G HN 1.223 nan 8.290 nan 0.000 0.570 451 R N 0.977 121.439 120.500 -0.063 0.000 2.276 451 R HA 0.311 4.650 4.340 -0.001 0.000 0.203 451 R C 1.011 177.287 176.300 -0.040 0.000 1.017 451 R CA 0.510 56.570 56.100 -0.067 0.000 1.010 451 R CB -0.331 29.931 30.300 -0.065 0.000 0.900 451 R HN 1.401 nan 8.270 nan 0.000 0.469 452 G N 1.330 110.116 108.800 -0.022 0.000 2.716 452 G HA2 -0.140 3.819 3.960 -0.001 0.000 0.686 452 G HA3 -0.140 3.819 3.960 -0.001 0.000 0.686 452 G C -0.546 174.351 174.900 -0.006 0.000 1.337 452 G CA -0.413 44.684 45.100 -0.004 0.000 0.829 452 G HN 0.157 nan 8.290 nan 0.000 0.599 453 I N 2.864 123.434 120.570 0.001 0.000 2.243 453 I HA 0.434 4.604 4.170 -0.001 0.000 0.289 453 I C 1.112 177.230 176.117 0.001 0.000 1.140 453 I CA -0.475 60.824 61.300 -0.001 0.000 1.289 453 I CB -1.352 36.648 38.000 0.001 0.000 1.498 453 I HN 0.662 nan 8.210 nan 0.000 0.561 454 I N 0.511 121.080 120.570 -0.002 0.000 3.102 454 I HA 0.642 4.812 4.170 -0.001 0.000 0.310 454 I C 0.264 176.379 176.117 -0.004 0.000 1.246 454 I CA -0.992 60.308 61.300 0.000 0.000 0.979 454 I CB 2.149 40.151 38.000 0.005 0.000 1.267 454 I HN 0.211 nan 8.210 nan 0.000 0.451 455 S N 1.988 117.687 115.700 -0.002 0.000 2.589 455 S HA 0.462 4.932 4.470 -0.001 0.000 0.265 455 S C 1.176 175.772 174.600 -0.008 0.000 1.342 455 S CA 0.038 58.236 58.200 -0.005 0.000 1.005 455 S CB 1.451 64.650 63.200 -0.002 0.000 0.909 455 S HN 1.059 nan 8.310 nan 0.000 0.555 456 A N 1.928 124.742 122.820 -0.010 0.000 1.902 456 A HA 0.168 4.488 4.320 -0.001 0.000 0.217 456 A C 2.436 180.013 177.584 -0.013 0.000 1.181 456 A CA 1.757 53.785 52.037 -0.015 0.000 0.623 456 A CB -1.723 17.268 19.000 -0.015 0.000 0.818 456 A HN 1.369 nan 8.150 nan 0.000 0.443 457 A N 0.127 122.942 122.820 -0.008 0.000 1.883 457 A HA -0.218 4.101 4.320 -0.001 0.000 0.217 457 A C 1.792 179.375 177.584 -0.003 0.000 1.186 457 A CA 2.055 54.089 52.037 -0.005 0.000 0.624 457 A CB -0.676 18.323 19.000 -0.002 0.000 0.822 457 A HN 0.444 nan 8.150 nan 0.000 0.444 458 D N -1.114 119.286 120.400 -0.000 0.000 2.144 458 D HA -0.117 4.523 4.640 -0.001 0.000 0.200 458 D C 2.072 178.375 176.300 0.005 0.000 0.978 458 D CA 1.158 55.161 54.000 0.005 0.000 0.833 458 D CB -0.298 40.506 40.800 0.007 0.000 0.961 458 D HN 0.526 nan 8.370 nan 0.000 0.470 459 R N 0.116 120.614 120.500 -0.004 0.000 2.081 459 R HA -0.119 4.221 4.340 -0.001 0.000 0.235 459 R C 2.160 178.450 176.300 -0.017 0.000 1.131 459 R CA 0.794 56.886 56.100 -0.013 0.000 0.960 459 R CB -0.367 29.917 30.300 -0.026 0.000 0.856 459 R HN 0.111 nan 8.270 nan 0.000 0.436 460 L N 1.528 122.740 121.223 -0.019 0.000 2.046 460 L HA -0.144 4.195 4.340 -0.001 0.000 0.208 460 L C 2.172 179.038 176.870 -0.007 0.000 1.077 460 L CA 1.990 56.816 54.840 -0.023 0.000 0.747 460 L CB -0.598 41.446 42.059 -0.024 0.000 0.896 460 L HN 0.287 nan 8.230 nan 0.000 0.432 461 E N -0.762 119.440 120.200 0.003 0.000 2.047 461 E HA -0.221 4.128 4.350 -0.001 0.000 0.191 461 E C 2.090 178.709 176.600 0.032 0.000 0.987 461 E CA 1.085 57.494 56.400 0.015 0.000 0.799 461 E CB -0.143 29.566 29.700 0.015 0.000 0.752 461 E HN 0.590 nan 8.360 nan 0.000 0.449 462 A N 1.308 124.150 122.820 0.037 0.000 1.902 462 A HA -0.132 4.188 4.320 -0.001 0.000 0.217 462 A C 2.403 180.046 177.584 0.099 0.000 1.181 462 A CA 1.902 53.982 52.037 0.071 0.000 0.623 462 A CB -0.806 18.235 19.000 0.068 0.000 0.818 462 A HN 0.417 nan 8.150 nan 0.000 0.443 463 A N -0.553 122.293 122.820 0.042 0.000 1.908 463 A HA -0.170 4.149 4.320 -0.001 0.000 0.218 463 A C 1.993 179.612 177.584 0.058 0.000 1.181 463 A CA 1.763 53.811 52.037 0.017 0.000 0.627 463 A CB -0.430 18.543 19.000 -0.045 0.000 0.818 463 A HN 0.468 nan 8.150 nan 0.000 0.445 464 E N -0.435 119.791 120.200 0.042 0.000 2.072 464 E HA -0.140 4.209 4.350 -0.001 0.000 0.191 464 E C 2.131 178.779 176.600 0.080 0.000 0.985 464 E CA 1.220 57.648 56.400 0.045 0.000 0.801 464 E CB -0.396 29.316 29.700 0.021 0.000 0.750 464 E HN 0.721 nan 8.360 nan 0.000 0.452 465 M N -0.596 119.055 119.600 0.086 0.000 2.086 465 M HA -0.189 4.290 4.480 -0.001 0.000 0.261 465 M C 2.272 178.647 176.300 0.125 0.000 1.067 465 M CA 1.430 56.782 55.300 0.087 0.000 1.116 465 M CB -0.494 32.145 32.600 0.065 0.000 1.348 465 M HN 0.114 nan 8.290 nan 0.000 0.407 466 Y N 0.579 120.899 120.300 0.033 0.000 2.181 466 Y HA -0.291 4.259 4.550 -0.001 0.000 0.288 466 Y C 2.753 178.693 175.900 0.068 0.000 1.146 466 Y CA 1.668 59.794 58.100 0.043 0.000 1.164 466 Y CB -0.080 38.396 38.460 0.028 0.000 0.982 466 Y HN 0.117 nan 8.280 nan 0.000 0.515 467 R N 0.707 121.383 120.500 0.293 0.000 2.083 467 R HA -0.206 4.134 4.340 -0.001 0.000 0.237 467 R C 2.093 178.539 176.300 0.244 0.000 1.137 467 R CA 2.080 58.316 56.100 0.226 0.000 0.951 467 R CB -0.174 30.189 30.300 0.106 0.000 0.851 467 R HN 0.297 nan 8.270 nan 0.000 0.434 468 K N -0.229 120.281 120.400 0.183 0.000 2.097 468 K HA -0.087 4.233 4.320 -0.001 0.000 0.206 468 K C 2.097 178.822 176.600 0.208 0.000 1.049 468 K CA 1.365 57.768 56.287 0.194 0.000 0.933 468 K CB -0.109 32.465 32.500 0.123 0.000 0.717 468 K HN 0.238 nan 8.250 nan 0.000 0.442 469 A N 1.499 124.401 122.820 0.136 0.000 1.873 469 A HA -0.071 4.249 4.320 -0.001 0.000 0.215 469 A C 2.388 180.033 177.584 0.102 0.000 1.186 469 A CA 1.706 53.785 52.037 0.069 0.000 0.616 469 A CB -0.719 18.255 19.000 -0.043 0.000 0.823 469 A HN 0.311 nan 8.150 nan 0.000 0.442 470 A N -1.316 121.600 122.820 0.160 0.000 1.902 470 A HA -0.200 4.120 4.320 -0.001 0.000 0.217 470 A C 2.145 179.903 177.584 0.289 0.000 1.181 470 A CA 1.386 53.552 52.037 0.215 0.000 0.623 470 A CB -0.950 18.233 19.000 0.305 0.000 0.818 470 A HN 0.836 nan 8.150 nan 0.000 0.443 471 W N 0.843 122.247 121.300 0.173 0.000 2.355 471 W HA -0.156 4.504 4.660 -0.000 0.000 0.309 471 W C 1.835 178.483 176.519 0.215 0.000 1.206 471 W CA 1.941 59.427 57.345 0.235 0.000 1.284 471 W CB -0.097 29.475 29.460 0.188 0.000 1.145 471 W HN 0.381 nan 8.180 nan 0.000 0.502 472 E N 0.432 120.751 120.200 0.199 0.000 2.118 472 E HA -0.187 4.163 4.350 -0.001 0.000 0.195 472 E C 2.246 178.818 176.600 -0.047 0.000 0.992 472 E CA 1.555 57.985 56.400 0.050 0.000 0.804 472 E CB -0.925 28.825 29.700 0.084 0.000 0.741 472 E HN 0.313 nan 8.360 nan 0.000 0.458 473 A N 0.715 123.534 122.820 -0.002 0.000 1.902 473 A HA -0.226 4.093 4.320 -0.001 0.000 0.217 473 A C 2.185 179.728 177.584 -0.070 0.000 1.181 473 A CA 1.667 53.688 52.037 -0.026 0.000 0.623 473 A CB -0.909 18.099 19.000 0.014 0.000 0.818 473 A HN 0.398 nan 8.150 nan 0.000 0.443 474 Y N 0.652 120.830 120.300 -0.202 0.000 2.145 474 Y HA -0.178 4.371 4.550 -0.001 0.000 0.286 474 Y C 1.877 177.529 175.900 -0.414 0.000 1.145 474 Y CA 1.864 59.768 58.100 -0.326 0.000 1.148 474 Y CB -0.502 37.695 38.460 -0.438 0.000 0.981 474 Y HN 0.195 nan 8.280 nan 0.000 0.507 475 L N 0.326 121.076 121.223 -0.789 0.000 2.079 475 L HA -0.237 4.103 4.340 -0.001 0.000 0.210 475 L C 2.817 179.418 176.870 -0.448 0.000 1.081 475 L CA 1.708 56.109 54.840 -0.731 0.000 0.752 475 L CB -0.976 40.825 42.059 -0.431 0.000 0.896 475 L HN 0.466 nan 8.230 nan 0.000 0.433 476 S N 0.659 116.182 115.700 -0.296 0.000 2.399 476 S HA -0.246 4.224 4.470 -0.001 0.000 0.231 476 S C 2.049 176.527 174.600 -0.204 0.000 1.022 476 S CA 1.198 59.281 58.200 -0.195 0.000 0.983 476 S CB -0.477 62.648 63.200 -0.125 0.000 0.803 476 S HN 0.579 nan 8.310 nan 0.000 0.480 477 R N 0.874 121.224 120.500 -0.250 0.000 2.193 477 R HA 0.226 4.565 4.340 -0.001 0.000 0.213 477 R C 0.963 177.114 176.300 -0.248 0.000 1.055 477 R CA 0.166 56.140 56.100 -0.209 0.000 0.995 477 R CB -0.599 29.601 30.300 -0.167 0.000 0.893 477 R HN 0.384 nan 8.270 nan 0.000 0.459 478 L N 0.000 121.001 121.223 -0.369 0.000 2.949 478 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 478 L CA 0.000 54.642 54.840 -0.330 0.000 0.813 478 L CB 0.000 41.783 42.059 -0.460 0.000 0.961 478 L HN 0.000 nan 8.230 nan 0.000 0.502