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 1pdw_1_H DATA FIRST_RESID 3202 DATA SEQUENCE ASKRALVILA KGAEEXETVI PVDVXRRAGI KVTVAGLAGK DPVQCSRDVV DATA SEQUENCE ICPDASLEDA KKEGPYDVVV LPGGNLGAQN LSESAAVKEI LKEQENRKGL DATA SEQUENCE IAAICAGPTA LLAHEIGFGS KVTTHPLAKD KXXNGGHYTY SENRVEKDGL DATA SEQUENCE ILTSRGPGTS FEFALAIVEA LNGKEVAAQV KAPLVLK 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 3202 A HA 0.000 nan 4.320 nan 0.000 0.244 3202 A C 0.000 177.572 177.584 -0.019 0.000 1.274 3202 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 3202 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 3203 S N 0.578 116.267 115.700 -0.019 0.000 2.354 3203 S HA 0.501 4.970 4.470 -0.001 0.000 0.209 3203 S C -0.225 174.365 174.600 -0.015 0.000 1.248 3203 S CA -0.123 58.069 58.200 -0.014 0.000 1.211 3203 S CB -0.131 63.063 63.200 -0.010 0.000 0.896 3203 S HN 0.546 nan 8.310 nan 0.000 0.447 3204 K N 1.382 121.776 120.400 -0.010 0.000 2.318 3204 K HA 0.550 4.869 4.320 -0.001 0.000 0.249 3204 K C -0.939 175.664 176.600 0.004 0.000 0.942 3204 K CA -0.367 55.917 56.287 -0.005 0.000 0.808 3204 K CB 1.772 34.273 32.500 0.001 0.000 1.189 3204 K HN 0.378 nan 8.250 nan 0.000 0.428 3205 R N 0.488 120.995 120.500 0.012 0.000 2.637 3205 R HA 0.727 5.066 4.340 -0.001 0.000 0.291 3205 R C -0.850 175.569 176.300 0.198 0.000 0.963 3205 R CA -0.890 55.240 56.100 0.051 0.000 0.901 3205 R CB 2.079 32.316 30.300 -0.106 0.000 1.160 3205 R HN 0.673 nan 8.270 nan 0.000 0.457 3206 A N 2.700 125.686 122.820 0.278 0.000 2.374 3206 A HA 0.531 4.850 4.320 -0.001 0.000 0.305 3206 A C -1.590 176.069 177.584 0.126 0.000 1.053 3206 A CA -0.655 51.512 52.037 0.217 0.000 0.726 3206 A CB 1.396 20.436 19.000 0.068 0.000 1.229 3206 A HN 0.540 nan 8.150 nan 0.000 0.431 3207 L N 3.251 124.347 121.223 -0.213 0.000 2.287 3207 L HA 0.715 5.054 4.340 -0.001 0.000 0.287 3207 L C -1.086 175.637 176.870 -0.244 0.000 1.022 3207 L CA -0.211 54.291 54.840 -0.563 0.000 0.814 3207 L CB 1.630 42.962 42.059 -1.211 0.000 1.217 3207 L HN 0.402 nan 8.230 nan 0.000 0.420 3208 V N 6.913 126.733 119.914 -0.157 0.000 2.378 3208 V HA 0.413 4.532 4.120 -0.001 0.000 0.288 3208 V C 0.166 176.215 176.094 -0.075 0.000 1.016 3208 V CA -0.490 61.764 62.300 -0.076 0.000 0.840 3208 V CB 1.370 33.174 31.823 -0.033 0.000 0.994 3208 V HN 0.594 nan 8.190 nan 0.000 0.431 3209 I N 5.963 126.497 120.570 -0.059 0.000 2.301 3209 I HA 0.262 4.431 4.170 -0.001 0.000 0.292 3209 I C -0.433 175.669 176.117 -0.024 0.000 1.046 3209 I CA -0.380 60.892 61.300 -0.047 0.000 1.282 3209 I CB 1.149 39.126 38.000 -0.039 0.000 1.409 3209 I HN 0.377 nan 8.210 nan 0.000 0.484 3210 L N 7.918 129.127 121.223 -0.023 0.000 2.264 3210 L HA 0.684 5.023 4.340 -0.001 0.000 0.287 3210 L C 0.030 176.893 176.870 -0.012 0.000 1.039 3210 L CA -0.052 54.779 54.840 -0.016 0.000 0.829 3210 L CB 0.736 42.786 42.059 -0.015 0.000 1.211 3210 L HN 0.661 nan 8.230 nan 0.000 0.427 3211 A N 4.666 127.480 122.820 -0.010 0.000 2.322 3211 A HA 0.563 4.882 4.320 -0.001 0.000 0.327 3211 A C -0.465 177.113 177.584 -0.010 0.000 1.134 3211 A CA -0.850 51.183 52.037 -0.007 0.000 0.831 3211 A CB 0.704 19.702 19.000 -0.003 0.000 1.288 3211 A HN 0.682 nan 8.150 nan 0.000 0.472 3212 K N -0.017 120.379 120.400 -0.008 0.000 2.448 3212 K HA 0.350 4.669 4.320 -0.001 0.000 0.278 3212 K C 1.097 177.689 176.600 -0.013 0.000 1.009 3212 K CA 1.362 57.643 56.287 -0.010 0.000 0.995 3212 K CB -0.020 32.476 32.500 -0.007 0.000 0.917 3212 K HN 1.763 nan 8.250 nan 0.000 0.481 3213 G N 1.758 110.548 108.800 -0.016 0.000 2.176 3213 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.253 3213 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.253 3213 G C 0.165 175.049 174.900 -0.027 0.000 0.979 3213 G CA 0.061 45.148 45.100 -0.021 0.000 0.641 3213 G HN 0.954 nan 8.290 nan 0.000 0.530 3214 A N 0.183 122.988 122.820 -0.024 0.000 2.483 3214 A HA 0.491 4.811 4.320 -0.001 0.000 0.238 3214 A C 0.702 178.266 177.584 -0.034 0.000 1.070 3214 A CA 0.339 52.358 52.037 -0.029 0.000 0.770 3214 A CB 0.338 19.325 19.000 -0.023 0.000 1.008 3214 A HN 0.323 nan 8.150 nan 0.000 0.497 3215 E N 2.022 122.195 120.200 -0.044 0.000 2.166 3215 E HA 0.051 4.400 4.350 -0.001 0.000 0.279 3215 E C 0.547 177.124 176.600 -0.038 0.000 1.095 3215 E CA -0.123 56.249 56.400 -0.046 0.000 0.888 3215 E CB 0.365 30.027 29.700 -0.062 0.000 1.041 3215 E HN 0.752 nan 8.360 nan 0.000 0.414 3219 T N 0.157 114.696 114.554 -0.024 0.000 2.988 3219 T HA 0.034 4.383 4.350 -0.001 0.000 0.240 3219 T C 1.891 176.581 174.700 -0.017 0.000 1.014 3219 T CA 0.872 62.967 62.100 -0.009 0.000 1.155 3219 T CB 0.243 69.102 68.868 -0.015 0.000 0.872 3219 T HN -0.099 nan 8.240 nan 0.000 0.440 3220 V N 1.837 121.730 119.914 -0.033 0.000 2.358 3220 V HA -0.057 4.062 4.120 -0.001 0.000 0.246 3220 V C 2.379 178.429 176.094 -0.074 0.000 1.047 3220 V CA 1.323 63.598 62.300 -0.041 0.000 1.035 3220 V CB -0.629 31.173 31.823 -0.035 0.000 0.658 3220 V HN 0.438 nan 8.190 nan 0.000 0.452 3221 I N 0.080 120.574 120.570 -0.128 0.000 2.179 3221 I HA -0.163 4.007 4.170 -0.001 0.000 0.242 3221 I C -0.181 175.837 176.117 -0.165 0.000 1.088 3221 I CA 1.749 62.898 61.300 -0.252 0.000 1.357 3221 I CB -1.355 36.372 38.000 -0.455 0.000 1.051 3221 I HN 0.367 nan 8.210 nan 0.000 0.409 3222 P HA -0.087 nan 4.420 nan 0.000 0.216 3222 P C 1.988 179.268 177.300 -0.033 0.000 1.153 3222 P CA 1.052 64.139 63.100 -0.022 0.000 0.844 3222 P CB 0.089 31.839 31.700 0.083 0.000 0.787 3223 V N 0.517 120.417 119.914 -0.022 0.000 2.295 3223 V HA -0.255 3.864 4.120 -0.001 0.000 0.246 3223 V C 2.276 178.362 176.094 -0.015 0.000 1.049 3223 V CA 2.257 64.549 62.300 -0.015 0.000 1.024 3223 V CB -1.158 30.659 31.823 -0.010 0.000 0.648 3223 V HN 0.175 nan 8.190 nan 0.000 0.447 3224 D N 0.056 120.443 120.400 -0.022 0.000 2.084 3224 D HA -0.101 4.539 4.640 -0.001 0.000 0.194 3224 D C 1.243 177.545 176.300 0.003 0.000 0.990 3224 D CA 1.038 55.033 54.000 -0.008 0.000 0.826 3224 D CB -0.217 40.576 40.800 -0.012 0.000 0.971 3224 D HN 0.222 nan 8.370 nan 0.000 0.453 3228 R N 1.009 121.519 120.500 0.016 0.000 2.115 3228 R HA 0.081 4.421 4.340 -0.001 0.000 0.230 3228 R C 1.759 178.069 176.300 0.016 0.000 1.111 3228 R CA 1.569 57.682 56.100 0.021 0.000 0.976 3228 R CB -0.020 30.300 30.300 0.034 0.000 0.870 3228 R HN 0.131 nan 8.270 nan 0.000 0.445 3229 A N -0.101 122.726 122.820 0.012 0.000 2.238 3229 A HA 0.208 4.527 4.320 -0.001 0.000 0.208 3229 A C 1.386 178.973 177.584 0.004 0.000 1.177 3229 A CA 0.746 52.787 52.037 0.007 0.000 0.804 3229 A CB -0.158 18.843 19.000 0.001 0.000 0.823 3229 A HN 0.443 nan 8.150 nan 0.000 0.482 3230 G N -0.901 107.902 108.800 0.006 0.000 2.159 3230 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.256 3230 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.256 3230 G C 0.157 175.059 174.900 0.004 0.000 0.977 3230 G CA 0.245 45.348 45.100 0.005 0.000 0.652 3230 G HN 0.472 nan 8.290 nan 0.000 0.531 3231 I N 0.703 121.276 120.570 0.005 0.000 2.575 3231 I HA 0.198 4.367 4.170 -0.001 0.000 0.285 3231 I C 0.726 176.853 176.117 0.017 0.000 1.085 3231 I CA -0.125 61.180 61.300 0.009 0.000 1.403 3231 I CB 0.824 38.828 38.000 0.006 0.000 1.409 3231 I HN -0.000 nan 8.210 nan 0.000 0.557 3232 K N 5.542 125.955 120.400 0.021 0.000 2.262 3232 K HA 0.336 4.655 4.320 -0.001 0.000 0.288 3232 K C -0.919 175.719 176.600 0.064 0.000 1.090 3232 K CA -0.283 56.022 56.287 0.029 0.000 0.918 3232 K CB 0.538 33.045 32.500 0.012 0.000 1.139 3232 K HN 0.300 nan 8.250 nan 0.000 0.462 3233 V N 2.753 122.701 119.914 0.058 0.000 2.481 3233 V HA 0.220 4.340 4.120 -0.001 0.000 0.286 3233 V C 0.121 176.263 176.094 0.081 0.000 1.042 3233 V CA -0.574 61.769 62.300 0.072 0.000 0.928 3233 V CB 1.746 33.589 31.823 0.034 0.000 0.986 3233 V HN 0.664 nan 8.190 nan 0.000 0.462 3234 T N 3.997 118.614 114.554 0.105 0.000 2.833 3234 T HA 0.377 4.726 4.350 -0.001 0.000 0.297 3234 T C -0.336 174.367 174.700 0.005 0.000 1.015 3234 T CA -0.317 61.833 62.100 0.084 0.000 0.963 3234 T CB 1.327 70.306 68.868 0.186 0.000 0.955 3234 T HN 0.328 nan 8.240 nan 0.000 0.449 3235 V N 3.569 123.485 119.914 0.004 0.000 2.372 3235 V HA 0.567 4.687 4.120 -0.001 0.000 0.261 3235 V C 0.504 176.588 176.094 -0.017 0.000 1.055 3235 V CA -0.626 61.665 62.300 -0.015 0.000 0.930 3235 V CB 0.250 32.070 31.823 -0.006 0.000 1.031 3235 V HN 1.024 nan 8.190 nan 0.000 0.479 3236 A N 4.388 127.184 122.820 -0.039 0.000 2.288 3236 A HA 0.753 5.073 4.320 -0.001 0.000 0.320 3236 A C 0.612 178.179 177.584 -0.027 0.000 1.217 3236 A CA -0.180 51.838 52.037 -0.032 0.000 0.840 3236 A CB 0.905 19.872 19.000 -0.056 0.000 1.179 3236 A HN 0.900 nan 8.150 nan 0.000 0.504 3237 G N 1.124 109.915 108.800 -0.015 0.000 2.380 3237 G HA2 0.395 4.354 3.960 -0.001 0.000 0.262 3237 G HA3 0.395 4.354 3.960 -0.001 0.000 0.262 3237 G C 0.703 175.596 174.900 -0.012 0.000 1.243 3237 G CA -0.317 44.776 45.100 -0.012 0.000 0.865 3237 G HN 0.831 nan 8.290 nan 0.000 0.513 3238 L N 3.239 124.455 121.223 -0.011 0.000 2.017 3238 L HA -0.003 4.337 4.340 -0.001 0.000 0.208 3238 L C 2.669 179.536 176.870 -0.004 0.000 1.073 3238 L CA 2.673 57.509 54.840 -0.008 0.000 0.745 3238 L CB -0.257 41.800 42.059 -0.002 0.000 0.894 3238 L HN 0.544 nan 8.230 nan 0.000 0.432 3239 A N -1.688 121.131 122.820 -0.003 0.000 2.251 3239 A HA 0.569 4.888 4.320 -0.001 0.000 0.209 3239 A C 1.049 178.632 177.584 -0.001 0.000 1.187 3239 A CA 0.586 52.622 52.037 -0.001 0.000 0.823 3239 A CB -0.704 18.295 19.000 -0.001 0.000 0.846 3239 A HN 0.671 nan 8.150 nan 0.000 0.486 3240 G N -0.553 108.246 108.800 -0.002 0.000 2.278 3240 G HA2 -0.000 3.959 3.960 -0.001 0.000 0.265 3240 G HA3 -0.000 3.959 3.960 -0.001 0.000 0.265 3240 G C 0.018 174.917 174.900 -0.000 0.000 1.329 3240 G CA -0.174 44.926 45.100 -0.001 0.000 1.017 3240 G HN 0.114 nan 8.290 nan 0.000 0.472 3241 K N 0.378 120.779 120.400 0.001 0.000 2.444 3241 K HA 0.179 4.498 4.320 -0.001 0.000 0.193 3241 K C -0.090 176.510 176.600 0.001 0.000 1.024 3241 K CA 0.110 56.398 56.287 0.002 0.000 1.077 3241 K CB 0.216 32.718 32.500 0.004 0.000 0.833 3241 K HN 0.395 nan 8.250 nan 0.000 0.517 3242 D N 2.743 123.143 120.400 0.000 0.000 2.372 3242 D HA 0.111 4.750 4.640 -0.001 0.000 0.243 3242 D C -2.324 173.975 176.300 -0.001 0.000 1.121 3242 D CA -1.437 52.563 54.000 -0.000 0.000 0.898 3242 D CB 0.692 41.492 40.800 -0.000 0.000 1.202 3242 D HN -0.121 nan 8.370 nan 0.000 0.428 3243 P HA -0.043 nan 4.420 nan 0.000 0.266 3243 P C -0.557 176.741 177.300 -0.003 0.000 1.193 3243 P CA 0.048 63.147 63.100 -0.002 0.000 0.770 3243 P CB 0.586 32.285 31.700 -0.001 0.000 0.836 3244 V N 3.526 123.437 119.914 -0.004 0.000 2.459 3244 V HA 0.243 4.362 4.120 -0.001 0.000 0.295 3244 V C 0.250 176.340 176.094 -0.007 0.000 1.029 3244 V CA -0.464 61.832 62.300 -0.006 0.000 0.874 3244 V CB 1.398 33.217 31.823 -0.007 0.000 0.985 3244 V HN 0.475 nan 8.190 nan 0.000 0.438 3245 Q N 3.195 122.991 119.800 -0.007 0.000 2.337 3245 Q HA 0.298 4.637 4.340 -0.001 0.000 0.255 3245 Q C -0.556 175.437 176.000 -0.011 0.000 0.997 3245 Q CA -0.421 55.377 55.803 -0.008 0.000 0.925 3245 Q CB 0.840 29.573 28.738 -0.007 0.000 1.212 3245 Q HN 0.895 nan 8.270 nan 0.000 0.436 3246 C N 1.503 120.796 119.300 -0.012 0.000 2.470 3246 C HA 0.123 4.582 4.460 -0.001 0.000 0.350 3246 C C 2.278 177.257 174.990 -0.018 0.000 1.341 3246 C CA 0.013 59.021 59.018 -0.016 0.000 2.440 3246 C CB 0.877 28.607 27.740 -0.017 0.000 2.295 3246 C HN 1.073 nan 8.230 nan 0.000 0.645 3247 S N 0.782 116.467 115.700 -0.024 0.000 2.387 3247 S HA -0.192 4.277 4.470 -0.001 0.000 0.230 3247 S C 1.209 175.795 174.600 -0.023 0.000 1.035 3247 S CA 1.495 59.679 58.200 -0.027 0.000 1.014 3247 S CB -0.290 62.888 63.200 -0.037 0.000 0.836 3247 S HN 0.737 nan 8.310 nan 0.000 0.466 3248 R N 1.087 121.575 120.500 -0.020 0.000 2.609 3248 R HA 0.305 4.645 4.340 -0.001 0.000 0.326 3248 R C -0.411 175.882 176.300 -0.011 0.000 1.090 3248 R CA 0.191 56.282 56.100 -0.015 0.000 1.072 3248 R CB -0.531 29.761 30.300 -0.013 0.000 1.330 3248 R HN 0.273 nan 8.270 nan 0.000 0.572 3249 D N -1.631 118.762 120.400 -0.011 0.000 3.079 3249 D HA -0.161 4.478 4.640 -0.001 0.000 0.214 3249 D C -0.512 175.784 176.300 -0.007 0.000 1.145 3249 D CA 0.759 54.754 54.000 -0.009 0.000 0.958 3249 D CB -1.420 39.376 40.800 -0.007 0.000 1.117 3249 D HN 0.056 nan 8.370 nan 0.000 0.416 3250 V N 0.971 120.880 119.914 -0.008 0.000 2.555 3250 V HA 0.185 4.304 4.120 -0.001 0.000 0.286 3250 V C 0.893 176.983 176.094 -0.007 0.000 1.044 3250 V CA -0.282 62.014 62.300 -0.006 0.000 1.026 3250 V CB 1.837 33.655 31.823 -0.007 0.000 0.981 3250 V HN -0.048 nan 8.190 nan 0.000 0.480 3251 V N 7.276 127.187 119.914 -0.005 0.000 2.347 3251 V HA 0.460 4.580 4.120 -0.001 0.000 0.280 3251 V C -0.053 176.039 176.094 -0.004 0.000 1.021 3251 V CA -0.291 62.006 62.300 -0.004 0.000 0.847 3251 V CB 1.276 33.097 31.823 -0.003 0.000 0.990 3251 V HN 0.621 nan 8.190 nan 0.000 0.444 3252 I N 3.920 124.487 120.570 -0.005 0.000 2.404 3252 I HA 0.386 4.555 4.170 -0.001 0.000 0.293 3252 I C -0.226 175.890 176.117 -0.003 0.000 0.992 3252 I CA -0.312 60.985 61.300 -0.004 0.000 1.149 3252 I CB 1.749 39.746 38.000 -0.006 0.000 1.315 3252 I HN 0.506 nan 8.210 nan 0.000 0.446 3253 C N 7.791 127.091 119.300 -0.001 0.000 2.373 3253 C HA 0.346 4.805 4.460 -0.001 0.000 0.354 3253 C C -1.580 173.410 174.990 0.000 0.000 1.249 3253 C CA -1.108 57.910 59.018 -0.000 0.000 1.784 3253 C CB -0.449 27.292 27.740 0.001 0.000 2.408 3253 C HN 0.506 nan 8.230 nan 0.000 0.542 3254 P HA 0.172 nan 4.420 nan 0.000 0.274 3254 P C 0.107 177.410 177.300 0.004 0.000 1.237 3254 P CA 0.086 63.186 63.100 -0.000 0.000 0.793 3254 P CB 0.990 32.688 31.700 -0.003 0.000 0.977 3255 D N -0.191 120.214 120.400 0.007 0.000 2.224 3255 D HA 0.120 4.759 4.640 -0.001 0.000 0.205 3255 D C 0.822 177.132 176.300 0.016 0.000 0.965 3255 D CA 1.278 55.286 54.000 0.014 0.000 0.852 3255 D CB 0.148 40.961 40.800 0.022 0.000 0.947 3255 D HN 0.550 nan 8.370 nan 0.000 0.494 3256 A N -0.299 122.529 122.820 0.014 0.000 2.566 3256 A HA 0.483 4.802 4.320 -0.001 0.000 0.290 3256 A C -0.580 177.009 177.584 0.009 0.000 1.071 3256 A CA -0.490 51.556 52.037 0.015 0.000 0.658 3256 A CB 0.726 19.742 19.000 0.027 0.000 1.285 3256 A HN 0.018 nan 8.150 nan 0.000 0.427 3257 S N -0.185 115.520 115.700 0.009 0.000 2.593 3257 S HA 0.365 4.835 4.470 -0.001 0.000 0.269 3257 S C 1.028 175.630 174.600 0.004 0.000 1.334 3257 S CA 0.115 58.317 58.200 0.004 0.000 1.015 3257 S CB 0.742 63.945 63.200 0.005 0.000 0.912 3257 S HN 1.710 nan 8.310 nan 0.000 0.541 3258 L N 1.256 122.477 121.223 -0.004 0.000 2.127 3258 L HA -0.074 4.266 4.340 -0.001 0.000 0.211 3258 L C 2.406 179.279 176.870 0.004 0.000 1.089 3258 L CA 1.846 56.680 54.840 -0.011 0.000 0.757 3258 L CB -1.007 41.041 42.059 -0.019 0.000 0.899 3258 L HN 0.913 nan 8.230 nan 0.000 0.434 3259 E N -0.658 119.546 120.200 0.007 0.000 2.051 3259 E HA -0.210 4.139 4.350 -0.001 0.000 0.192 3259 E C 1.495 178.109 176.600 0.023 0.000 0.991 3259 E CA 1.411 57.818 56.400 0.012 0.000 0.799 3259 E CB -0.109 29.596 29.700 0.008 0.000 0.748 3259 E HN 0.552 nan 8.360 nan 0.000 0.449 3260 D N -0.065 120.350 120.400 0.023 0.000 2.348 3260 D HA -0.028 4.611 4.640 -0.001 0.000 0.216 3260 D C 1.431 177.762 176.300 0.052 0.000 0.970 3260 D CA 0.480 54.498 54.000 0.030 0.000 0.889 3260 D CB 0.062 40.876 40.800 0.023 0.000 0.912 3260 D HN 0.124 nan 8.370 nan 0.000 0.524 3261 A N 0.604 123.463 122.820 0.064 0.000 2.067 3261 A HA -0.111 4.208 4.320 -0.001 0.000 0.217 3261 A C 2.050 179.758 177.584 0.206 0.000 1.156 3261 A CA 0.793 52.904 52.037 0.124 0.000 0.683 3261 A CB -0.254 18.787 19.000 0.068 0.000 0.808 3261 A HN 0.100 nan 8.150 nan 0.000 0.455 3262 K N 1.074 121.556 120.400 0.136 0.000 2.097 3262 K HA -0.198 4.121 4.320 -0.001 0.000 0.206 3262 K C 1.892 178.545 176.600 0.090 0.000 1.049 3262 K CA 1.755 58.129 56.287 0.145 0.000 0.933 3262 K CB -0.187 32.359 32.500 0.077 0.000 0.717 3262 K HN 0.598 nan 8.250 nan 0.000 0.442 3263 K N -0.088 120.344 120.400 0.052 0.000 2.515 3263 K HA -0.071 4.248 4.320 -0.001 0.000 0.196 3263 K C 0.317 176.905 176.600 -0.019 0.000 1.038 3263 K CA 0.888 57.183 56.287 0.012 0.000 0.967 3263 K CB 0.186 32.692 32.500 0.011 0.000 0.780 3263 K HN 0.022 nan 8.250 nan 0.000 0.483 3264 E N 1.780 121.974 120.200 -0.011 0.000 2.335 3264 E HA 0.103 4.452 4.350 -0.001 0.000 0.191 3264 E C 0.586 177.008 176.600 -0.298 0.000 1.150 3264 E CA 0.551 56.892 56.400 -0.097 0.000 1.001 3264 E CB -0.548 29.149 29.700 -0.005 0.000 1.127 3264 E HN 0.534 nan 8.360 nan 0.000 0.462 3265 G N 2.156 110.832 108.800 -0.207 0.000 2.901 3265 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.654 3265 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.654 3265 G C -2.499 172.179 174.900 -0.370 0.000 1.550 3265 G CA -1.017 43.946 45.100 -0.228 0.000 0.978 3265 G HN 0.102 nan 8.290 nan 0.000 0.566 3266 P HA 0.277 nan 4.420 nan 0.000 0.266 3266 P C -0.448 176.713 177.300 -0.233 0.000 1.193 3266 P CA 0.308 63.341 63.100 -0.111 0.000 0.770 3266 P CB 0.162 31.837 31.700 -0.041 0.000 0.836 3267 Y N 0.549 120.845 120.300 -0.007 0.000 2.361 3267 Y HA 0.150 4.699 4.550 -0.001 0.000 0.332 3267 Y C 1.688 177.584 175.900 -0.008 0.000 1.101 3267 Y CA 0.015 58.111 58.100 -0.007 0.000 1.137 3267 Y CB 0.636 39.093 38.460 -0.006 0.000 1.207 3267 Y HN 0.399 nan 8.280 nan 0.000 0.463 3268 D N 1.071 121.543 120.400 0.120 0.000 2.264 3268 D HA -0.044 4.595 4.640 -0.001 0.000 0.208 3268 D C -0.273 176.068 176.300 0.069 0.000 0.966 3268 D CA 1.189 55.228 54.000 0.065 0.000 0.864 3268 D CB 0.645 41.465 40.800 0.033 0.000 0.933 3268 D HN 0.219 nan 8.370 nan 0.000 0.499 3269 V N 0.372 120.346 119.914 0.101 0.000 3.000 3269 V HA 0.240 4.359 4.120 -0.001 0.000 0.300 3269 V C -1.583 174.533 176.094 0.038 0.000 1.251 3269 V CA -0.712 61.619 62.300 0.052 0.000 0.972 3269 V CB 2.630 34.456 31.823 0.005 0.000 1.065 3269 V HN -0.281 nan 8.190 nan 0.000 0.431 3270 V N 6.443 126.360 119.914 0.006 0.000 2.409 3270 V HA 0.568 4.687 4.120 -0.001 0.000 0.291 3270 V C -0.363 175.728 176.094 -0.005 0.000 1.020 3270 V CA -0.506 61.768 62.300 -0.043 0.000 0.848 3270 V CB 1.836 33.638 31.823 -0.035 0.000 0.990 3270 V HN 0.666 nan 8.190 nan 0.000 0.430 3271 V N 6.691 126.599 119.914 -0.011 0.000 2.398 3271 V HA 0.486 4.605 4.120 -0.001 0.000 0.286 3271 V C -0.218 175.916 176.094 0.067 0.000 1.026 3271 V CA -0.528 61.810 62.300 0.063 0.000 0.868 3271 V CB 1.680 33.539 31.823 0.060 0.000 0.982 3271 V HN 0.634 nan 8.190 nan 0.000 0.443 3272 L N 7.282 128.569 121.223 0.106 0.000 2.295 3272 L HA 0.462 4.801 4.340 -0.001 0.000 0.281 3272 L C -2.468 174.419 176.870 0.028 0.000 1.018 3272 L CA -1.594 53.279 54.840 0.054 0.000 0.841 3272 L CB 1.708 43.793 42.059 0.045 0.000 1.218 3272 L HN 0.411 nan 8.230 nan 0.000 0.424 3273 P HA 0.153 nan 4.420 nan 0.000 0.273 3273 P C 0.185 177.447 177.300 -0.063 0.000 1.250 3273 P CA -0.202 62.880 63.100 -0.030 0.000 0.793 3273 P CB 0.819 32.509 31.700 -0.016 0.000 1.011 3274 G N -1.101 107.644 108.800 -0.091 0.000 2.630 3274 G HA2 0.558 4.518 3.960 -0.001 0.000 0.223 3274 G HA3 0.558 4.518 3.960 -0.001 0.000 0.223 3274 G C -0.227 174.630 174.900 -0.072 0.000 1.434 3274 G CA -0.530 44.516 45.100 -0.090 0.000 1.057 3274 G HN 0.820 nan 8.290 nan 0.000 0.570 3275 G N -1.070 107.680 108.800 -0.083 0.000 3.434 3275 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.686 3275 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.686 3275 G C 0.435 175.295 174.900 -0.066 0.000 1.099 3275 G CA 0.251 45.306 45.100 -0.075 0.000 0.931 3275 G HN 0.559 nan 8.290 nan 0.000 0.520 3276 N N 0.488 119.144 118.700 -0.073 0.000 2.037 3276 N HA -0.143 4.596 4.740 -0.001 0.000 0.196 3276 N C 2.485 177.970 175.510 -0.042 0.000 1.034 3276 N CA 1.598 54.613 53.050 -0.058 0.000 0.861 3276 N CB -0.157 38.295 38.487 -0.059 0.000 1.039 3276 N HN 0.606 nan 8.380 nan 0.000 0.427 3277 L N 0.551 121.752 121.223 -0.037 0.000 2.046 3277 L HA -0.090 4.249 4.340 -0.001 0.000 0.208 3277 L C 2.201 179.057 176.870 -0.024 0.000 1.077 3277 L CA 1.469 56.292 54.840 -0.027 0.000 0.747 3277 L CB -0.843 41.202 42.059 -0.024 0.000 0.896 3277 L HN 0.207 nan 8.230 nan 0.000 0.432 3278 G N -0.811 107.972 108.800 -0.028 0.000 2.446 3278 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.217 3278 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.217 3278 G C 1.644 176.532 174.900 -0.020 0.000 1.168 3278 G CA 0.787 45.873 45.100 -0.023 0.000 0.771 3278 G HN 0.539 nan 8.290 nan 0.000 0.551 3279 A N -0.027 122.777 122.820 -0.028 0.000 1.930 3279 A HA -0.047 4.273 4.320 -0.001 0.000 0.217 3279 A C 2.269 179.838 177.584 -0.025 0.000 1.175 3279 A CA 1.977 53.998 52.037 -0.027 0.000 0.627 3279 A CB -0.437 18.541 19.000 -0.037 0.000 0.815 3279 A HN 0.471 nan 8.150 nan 0.000 0.443 3280 Q N -0.090 119.695 119.800 -0.024 0.000 2.079 3280 Q HA -0.194 4.145 4.340 -0.001 0.000 0.200 3280 Q C 1.829 177.823 176.000 -0.010 0.000 0.974 3280 Q CA 1.849 57.639 55.803 -0.021 0.000 0.840 3280 Q CB -0.219 28.509 28.738 -0.018 0.000 0.898 3280 Q HN 0.839 nan 8.270 nan 0.000 0.430 3281 N N -0.272 118.426 118.700 -0.004 0.000 2.166 3281 N HA -0.128 4.611 4.740 -0.001 0.000 0.186 3281 N C 1.768 177.294 175.510 0.027 0.000 1.019 3281 N CA 0.851 53.906 53.050 0.009 0.000 0.856 3281 N CB 0.024 38.513 38.487 0.004 0.000 0.993 3281 N HN 0.205 nan 8.380 nan 0.000 0.426 3282 L N 0.195 121.433 121.223 0.026 0.000 2.056 3282 L HA -0.090 4.250 4.340 -0.001 0.000 0.207 3282 L C 2.231 179.165 176.870 0.107 0.000 1.078 3282 L CA 0.820 55.699 54.840 0.065 0.000 0.749 3282 L CB -0.289 41.798 42.059 0.047 0.000 0.901 3282 L HN 0.133 nan 8.230 nan 0.000 0.433 3283 S N -0.242 115.449 115.700 -0.015 0.000 2.382 3283 S HA -0.168 4.301 4.470 -0.001 0.000 0.228 3283 S C 1.604 176.162 174.600 -0.069 0.000 1.027 3283 S CA 1.221 59.311 58.200 -0.182 0.000 0.991 3283 S CB -0.204 62.909 63.200 -0.145 0.000 0.823 3283 S HN 0.487 nan 8.310 nan 0.000 0.469 3284 E N 0.976 121.194 120.200 0.030 0.000 2.489 3284 E HA 0.120 4.469 4.350 -0.001 0.000 0.193 3284 E C 0.298 176.964 176.600 0.109 0.000 1.057 3284 E CA -0.142 56.296 56.400 0.062 0.000 0.866 3284 E CB 0.217 29.934 29.700 0.029 0.000 0.916 3284 E HN 0.173 nan 8.360 nan 0.000 0.500 3285 S N 0.317 116.112 115.700 0.158 0.000 2.465 3285 S HA 0.349 4.818 4.470 -0.001 0.000 0.279 3285 S C 0.989 175.633 174.600 0.073 0.000 1.201 3285 S CA -0.188 58.074 58.200 0.103 0.000 1.053 3285 S CB 1.225 64.468 63.200 0.072 0.000 0.953 3285 S HN 0.248 nan 8.310 nan 0.000 0.488 3286 A N 5.385 128.219 122.820 0.023 0.000 1.969 3286 A HA 0.155 4.474 4.320 -0.001 0.000 0.218 3286 A C 2.319 179.854 177.584 -0.081 0.000 1.169 3286 A CA 1.589 53.610 52.037 -0.027 0.000 0.635 3286 A CB -1.164 17.830 19.000 -0.011 0.000 0.810 3286 A HN 1.138 nan 8.150 nan 0.000 0.445 3287 A N -0.417 122.371 122.820 -0.053 0.000 1.877 3287 A HA -0.029 4.290 4.320 -0.001 0.000 0.216 3287 A C 2.218 179.741 177.584 -0.102 0.000 1.186 3287 A CA 1.855 53.856 52.037 -0.060 0.000 0.620 3287 A CB -0.965 18.016 19.000 -0.032 0.000 0.822 3287 A HN 0.391 nan 8.150 nan 0.000 0.443 3288 V N 0.308 120.157 119.914 -0.110 0.000 2.343 3288 V HA -0.273 3.847 4.120 -0.001 0.000 0.247 3288 V C 2.513 178.373 176.094 -0.390 0.000 1.051 3288 V CA 2.346 64.560 62.300 -0.143 0.000 1.036 3288 V CB -0.701 31.132 31.823 0.016 0.000 0.654 3288 V HN 0.674 nan 8.190 nan 0.000 0.451 3289 K N 0.063 120.007 120.400 -0.760 0.000 2.001 3289 K HA -0.287 4.032 4.320 -0.001 0.000 0.214 3289 K C 2.358 178.742 176.600 -0.360 0.000 1.050 3289 K CA 2.088 57.810 56.287 -0.941 0.000 0.934 3289 K CB -0.295 31.843 32.500 -0.603 0.000 0.718 3289 K HN 0.422 nan 8.250 nan 0.000 0.443 3290 E N 1.059 121.124 120.200 -0.224 0.000 2.058 3290 E HA -0.215 4.135 4.350 -0.001 0.000 0.194 3290 E C 2.064 178.606 176.600 -0.097 0.000 0.997 3290 E CA 1.608 57.934 56.400 -0.123 0.000 0.801 3290 E CB -0.240 29.409 29.700 -0.085 0.000 0.746 3290 E HN 0.435 nan 8.360 nan 0.000 0.450 3291 I N 0.752 121.263 120.570 -0.098 0.000 2.179 3291 I HA -0.307 3.863 4.170 -0.001 0.000 0.242 3291 I C 2.618 178.705 176.117 -0.050 0.000 1.088 3291 I CA 0.872 62.137 61.300 -0.059 0.000 1.357 3291 I CB -0.225 37.740 38.000 -0.059 0.000 1.051 3291 I HN 0.120 nan 8.210 nan 0.000 0.409 3292 L N 0.135 121.314 121.223 -0.072 0.000 2.093 3292 L HA -0.180 4.160 4.340 -0.001 0.000 0.208 3292 L C 2.618 179.471 176.870 -0.028 0.000 1.085 3292 L CA 0.989 55.811 54.840 -0.029 0.000 0.755 3292 L CB -0.619 41.443 42.059 0.005 0.000 0.904 3292 L HN 0.178 nan 8.230 nan 0.000 0.435 3293 K N 0.500 120.865 120.400 -0.058 0.000 2.032 3293 K HA -0.176 4.143 4.320 -0.001 0.000 0.209 3293 K C 1.895 178.477 176.600 -0.029 0.000 1.048 3293 K CA 1.435 57.692 56.287 -0.049 0.000 0.927 3293 K CB -0.295 32.165 32.500 -0.066 0.000 0.712 3293 K HN 0.467 nan 8.250 nan 0.000 0.441 3294 E N 0.751 120.936 120.200 -0.025 0.000 2.031 3294 E HA -0.239 4.110 4.350 -0.001 0.000 0.193 3294 E C 2.226 178.829 176.600 0.005 0.000 0.994 3294 E CA 1.087 57.482 56.400 -0.009 0.000 0.800 3294 E CB -0.109 29.590 29.700 -0.002 0.000 0.752 3294 E HN 0.185 nan 8.360 nan 0.000 0.447 3295 Q N 1.386 121.194 119.800 0.012 0.000 2.112 3295 Q HA -0.249 4.090 4.340 -0.001 0.000 0.206 3295 Q C 1.900 177.913 176.000 0.022 0.000 0.987 3295 Q CA 2.065 57.884 55.803 0.026 0.000 0.858 3295 Q CB -0.138 28.619 28.738 0.030 0.000 0.905 3295 Q HN 0.312 nan 8.270 nan 0.000 0.420 3296 E N -0.607 119.602 120.200 0.015 0.000 2.077 3296 E HA -0.230 4.119 4.350 -0.001 0.000 0.193 3296 E C 1.871 178.477 176.600 0.010 0.000 0.989 3296 E CA 1.153 57.563 56.400 0.016 0.000 0.800 3296 E CB -0.289 29.416 29.700 0.010 0.000 0.746 3296 E HN 0.496 nan 8.360 nan 0.000 0.452 3297 N N 0.955 119.656 118.700 0.002 0.000 2.188 3297 N HA -0.172 4.567 4.740 -0.001 0.000 0.184 3297 N C 1.676 177.189 175.510 0.005 0.000 1.018 3297 N CA 1.166 54.216 53.050 -0.000 0.000 0.858 3297 N CB -0.058 38.425 38.487 -0.007 0.000 0.989 3297 N HN 0.242 nan 8.380 nan 0.000 0.426 3298 R N 0.718 121.224 120.500 0.009 0.000 2.325 3298 R HA 0.099 4.438 4.340 -0.001 0.000 0.214 3298 R C -0.152 176.156 176.300 0.014 0.000 0.961 3298 R CA -0.026 56.080 56.100 0.011 0.000 1.086 3298 R CB 0.060 30.368 30.300 0.013 0.000 1.037 3298 R HN -0.147 nan 8.270 nan 0.000 0.493 3299 K N -0.145 120.265 120.400 0.015 0.000 3.162 3299 K HA -0.116 4.203 4.320 -0.001 0.000 0.268 3299 K C -0.136 176.477 176.600 0.022 0.000 1.062 3299 K CA 1.135 57.433 56.287 0.018 0.000 0.769 3299 K CB -2.009 30.500 32.500 0.014 0.000 1.274 3299 K HN 0.641 nan 8.250 nan 0.000 0.478 3300 G N 0.333 109.149 108.800 0.027 0.000 2.389 3300 G HA2 0.558 4.518 3.960 -0.001 0.000 0.328 3300 G HA3 0.558 4.518 3.960 -0.001 0.000 0.328 3300 G C -0.343 174.578 174.900 0.034 0.000 1.133 3300 G CA -0.908 44.211 45.100 0.032 0.000 0.891 3300 G HN 0.162 nan 8.290 nan 0.000 0.485 3301 L N 1.261 122.503 121.223 0.031 0.000 2.453 3301 L HA 0.438 4.777 4.340 -0.001 0.000 0.272 3301 L C -0.171 176.719 176.870 0.033 0.000 1.182 3301 L CA 0.207 55.064 54.840 0.027 0.000 0.858 3301 L CB 0.297 42.363 42.059 0.012 0.000 1.120 3301 L HN 0.341 nan 8.230 nan 0.000 0.474 3302 I N 5.147 125.742 120.570 0.043 0.000 2.418 3302 I HA 0.571 4.740 4.170 -0.001 0.000 0.287 3302 I C -0.459 175.705 176.117 0.078 0.000 1.008 3302 I CA -0.557 60.777 61.300 0.056 0.000 1.104 3302 I CB 1.698 39.736 38.000 0.064 0.000 1.264 3302 I HN 0.764 nan 8.210 nan 0.000 0.438 3303 A N 5.368 128.251 122.820 0.104 0.000 2.330 3303 A HA 0.939 5.259 4.320 -0.001 0.000 0.313 3303 A C -0.778 177.013 177.584 0.346 0.000 1.124 3303 A CA -0.448 51.720 52.037 0.219 0.000 0.774 3303 A CB 1.417 20.453 19.000 0.060 0.000 1.198 3303 A HN 0.777 nan 8.150 nan 0.000 0.465 3304 A N 2.240 125.243 122.820 0.305 0.000 2.449 3304 A HA 0.826 5.145 4.320 -0.001 0.000 0.302 3304 A C -0.944 176.508 177.584 -0.221 0.000 1.048 3304 A CA -0.414 51.667 52.037 0.074 0.000 0.708 3304 A CB 1.061 20.075 19.000 0.024 0.000 1.274 3304 A HN 1.424 nan 8.150 nan 0.000 0.410 3305 I N 1.345 121.654 120.570 -0.436 0.000 2.730 3305 I HA 0.537 4.707 4.170 -0.001 0.000 0.298 3305 I C 0.642 176.588 176.117 -0.285 0.000 1.089 3305 I CA -0.072 60.870 61.300 -0.597 0.000 1.041 3305 I CB 1.591 38.872 38.000 -1.198 0.000 1.235 3305 I HN 1.364 nan 8.210 nan 0.000 0.423 3306 C N 4.047 123.240 119.300 -0.179 0.000 4.909 3306 C HA -0.329 4.130 4.460 -0.001 0.000 0.274 3306 C C 2.099 177.076 174.990 -0.020 0.000 2.031 3306 C CA 1.230 60.219 59.018 -0.047 0.000 1.853 3306 C CB -1.686 26.005 27.740 -0.082 0.000 3.229 3306 C HN 1.071 nan 8.230 nan 0.000 0.654 3307 A N 0.633 123.421 122.820 -0.052 0.000 2.195 3307 A HA 0.439 4.758 4.320 -0.001 0.000 0.210 3307 A C 2.131 179.686 177.584 -0.047 0.000 1.165 3307 A CA 1.932 53.945 52.037 -0.040 0.000 0.806 3307 A CB -0.936 18.030 19.000 -0.057 0.000 0.847 3307 A HN 2.027 nan 8.150 nan 0.000 0.482 3308 G N 1.326 110.086 108.800 -0.067 0.000 2.503 3308 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.221 3308 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.221 3308 G C -0.333 174.543 174.900 -0.039 0.000 1.131 3308 G CA 1.386 46.453 45.100 -0.054 0.000 0.756 3308 G HN 0.491 nan 8.290 nan 0.000 0.572 3309 P HA -0.070 nan 4.420 nan 0.000 0.221 3309 P C 2.167 179.434 177.300 -0.056 0.000 1.145 3309 P CA 1.856 64.920 63.100 -0.060 0.000 0.795 3309 P CB -0.276 31.372 31.700 -0.086 0.000 0.775 3310 T N -3.647 110.885 114.554 -0.036 0.000 3.007 3310 T HA -0.009 4.341 4.350 -0.001 0.000 0.270 3310 T C 1.765 176.452 174.700 -0.022 0.000 1.107 3310 T CA 0.972 63.064 62.100 -0.014 0.000 1.118 3310 T CB -0.861 67.999 68.868 -0.012 0.000 0.889 3310 T HN -0.001 nan 8.240 nan 0.000 0.506 3311 A N 1.296 124.093 122.820 -0.038 0.000 2.014 3311 A HA 0.312 4.632 4.320 -0.001 0.000 0.218 3311 A C 2.325 179.880 177.584 -0.050 0.000 1.163 3311 A CA 0.642 52.624 52.037 -0.092 0.000 0.652 3311 A CB -0.625 18.365 19.000 -0.017 0.000 0.808 3311 A HN 0.561 nan 8.150 nan 0.000 0.449 3312 L N -1.043 120.212 121.223 0.052 0.000 2.109 3312 L HA -0.117 4.222 4.340 -0.001 0.000 0.207 3312 L C 2.515 179.541 176.870 0.260 0.000 1.086 3312 L CA 0.984 55.914 54.840 0.150 0.000 0.760 3312 L CB -0.575 41.564 42.059 0.135 0.000 0.910 3312 L HN 0.467 nan 8.230 nan 0.000 0.437 3313 L N 0.633 122.031 121.223 0.292 0.000 2.017 3313 L HA -0.119 4.221 4.340 -0.001 0.000 0.208 3313 L C 2.671 179.690 176.870 0.247 0.000 1.073 3313 L CA 2.011 57.137 54.840 0.477 0.000 0.745 3313 L CB -0.719 41.572 42.059 0.387 0.000 0.894 3313 L HN 0.124 nan 8.230 nan 0.000 0.432 3314 A N -1.288 121.548 122.820 0.025 0.000 1.978 3314 A HA -0.258 4.062 4.320 -0.001 0.000 0.220 3314 A C 1.870 179.375 177.584 -0.132 0.000 1.170 3314 A CA 2.065 54.028 52.037 -0.125 0.000 0.636 3314 A CB -1.102 17.698 19.000 -0.334 0.000 0.810 3314 A HN 0.787 nan 8.150 nan 0.000 0.448 3315 H N -1.184 117.911 119.070 0.042 0.000 2.549 3315 H HA 0.263 4.818 4.556 -0.001 0.000 0.279 3315 H C -0.465 174.786 175.328 -0.127 0.000 1.018 3315 H CA -0.039 55.994 56.048 -0.026 0.000 1.175 3315 H CB 0.149 29.903 29.762 -0.014 0.000 1.485 3315 H HN 0.579 nan 8.280 nan 0.000 0.543 3316 E N 1.076 121.211 120.200 -0.109 0.000 2.297 3316 E HA -0.176 4.174 4.350 -0.001 0.000 0.228 3316 E C -0.737 175.497 176.600 -0.610 0.000 1.213 3316 E CA -0.022 55.932 56.400 -0.742 0.000 0.712 3316 E CB -0.916 28.318 29.700 -0.776 0.000 1.202 3316 E HN 0.421 nan 8.360 nan 0.000 0.376 3317 I N 0.420 120.903 120.570 -0.145 0.000 2.359 3317 I HA 0.251 4.420 4.170 -0.001 0.000 0.294 3317 I C 1.615 177.846 176.117 0.190 0.000 0.987 3317 I CA 0.722 62.024 61.300 0.003 0.000 1.225 3317 I CB 0.812 38.871 38.000 0.098 0.000 1.366 3317 I HN 0.377 nan 8.210 nan 0.000 0.466 3318 G N 5.850 114.732 108.800 0.136 0.000 2.249 3318 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.273 3318 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.273 3318 G C 0.289 175.422 174.900 0.387 0.000 1.036 3318 G CA -0.256 44.999 45.100 0.259 0.000 0.824 3318 G HN 0.565 nan 8.290 nan 0.000 0.504 3319 F N -0.191 119.736 119.950 -0.038 0.000 2.607 3319 F HA 0.283 4.810 4.527 -0.001 0.000 0.374 3319 F C 1.791 177.515 175.800 -0.127 0.000 1.104 3319 F CA 1.063 58.889 58.000 -0.289 0.000 1.296 3319 F CB 0.788 39.642 39.000 -0.242 0.000 1.085 3319 F HN 0.624 nan 8.300 nan 0.000 0.584 3320 G N 2.124 110.908 108.800 -0.027 0.000 2.175 3320 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.244 3320 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.244 3320 G C 0.039 175.021 174.900 0.138 0.000 0.982 3320 G CA -0.028 45.104 45.100 0.053 0.000 0.641 3320 G HN 0.604 nan 8.290 nan 0.000 0.527 3321 S N -0.044 115.813 115.700 0.262 0.000 2.603 3321 S HA 0.538 5.007 4.470 -0.001 0.000 0.268 3321 S C 0.349 175.104 174.600 0.259 0.000 1.317 3321 S CA -0.031 58.329 58.200 0.266 0.000 1.012 3321 S CB 1.568 64.953 63.200 0.310 0.000 0.926 3321 S HN 0.579 nan 8.310 nan 0.000 0.539 3322 K N 1.677 122.167 120.400 0.150 0.000 2.234 3322 K HA 0.508 4.828 4.320 -0.001 0.000 0.282 3322 K C -0.623 176.011 176.600 0.057 0.000 1.039 3322 K CA -0.410 55.935 56.287 0.097 0.000 0.928 3322 K CB 0.397 32.927 32.500 0.049 0.000 1.039 3322 K HN 0.446 nan 8.250 nan 0.000 0.470 3323 V N -0.737 119.181 119.914 0.006 0.000 3.202 3323 V HA 0.760 4.879 4.120 -0.001 0.000 0.306 3323 V C -0.823 175.117 176.094 -0.256 0.000 1.283 3323 V CA -0.687 61.562 62.300 -0.085 0.000 1.065 3323 V CB 1.679 33.423 31.823 -0.132 0.000 1.079 3323 V HN 0.786 nan 8.190 nan 0.000 0.448 3324 T N 0.399 114.797 114.554 -0.261 0.000 2.865 3324 T HA 0.932 5.281 4.350 -0.001 0.000 0.294 3324 T C -0.535 174.095 174.700 -0.116 0.000 1.119 3324 T CA 0.512 62.346 62.100 -0.442 0.000 1.007 3324 T CB 1.820 70.480 68.868 -0.348 0.000 1.225 3324 T HN 2.089 nan 8.240 nan 0.000 0.515 3325 T N -0.639 113.931 114.554 0.027 0.000 2.693 3325 T HA 0.434 4.783 4.350 -0.001 0.000 0.304 3325 T C -0.902 173.879 174.700 0.135 0.000 1.471 3325 T CA -0.766 61.401 62.100 0.113 0.000 0.993 3325 T CB 0.530 69.512 68.868 0.191 0.000 1.554 3325 T HN 0.843 nan 8.240 nan 0.000 0.496 3326 H N 1.165 120.254 119.070 0.032 0.000 2.790 3326 H HA 0.334 4.893 4.556 0.005 0.000 0.358 3326 H C -1.806 173.558 175.328 0.059 0.000 1.103 3326 H CA -0.802 55.260 56.048 0.023 0.000 1.426 3326 H CB 1.111 30.865 29.762 -0.013 0.000 1.424 3326 H HN 0.287 nan 8.280 nan 0.000 0.599 3327 P HA -0.184 nan 4.420 nan 0.000 0.216 3327 P C 1.011 178.358 177.300 0.078 0.000 1.150 3327 P CA 1.397 64.457 63.100 -0.067 0.000 0.843 3327 P CB 0.167 31.765 31.700 -0.169 0.000 0.787 3328 L N -2.206 119.224 121.223 0.345 0.000 2.610 3328 L HA 0.060 4.399 4.340 -0.001 0.000 0.232 3328 L C 1.721 178.650 176.870 0.099 0.000 1.149 3328 L CA 0.560 55.524 54.840 0.207 0.000 0.872 3328 L CB -0.556 41.618 42.059 0.192 0.000 0.992 3328 L HN -0.019 nan 8.230 nan 0.000 0.447 3329 A N -0.950 121.932 122.820 0.104 0.000 2.508 3329 A HA 0.057 4.377 4.320 -0.001 0.000 0.250 3329 A C 2.066 179.642 177.584 -0.013 0.000 1.208 3329 A CA -0.238 51.822 52.037 0.039 0.000 0.960 3329 A CB 0.150 19.182 19.000 0.055 0.000 1.099 3329 A HN 0.176 nan 8.150 nan 0.000 0.542 3330 K N 0.854 121.210 120.400 -0.072 0.000 1.991 3330 K HA -0.219 4.101 4.320 -0.001 0.000 0.212 3330 K C 1.039 177.484 176.600 -0.258 0.000 1.049 3330 K CA 2.078 58.182 56.287 -0.304 0.000 0.932 3330 K CB -0.188 32.021 32.500 -0.485 0.000 0.717 3330 K HN 0.325 nan 8.250 nan 0.000 0.441 3331 D N 1.060 121.359 120.400 -0.169 0.000 2.123 3331 D HA -0.156 4.484 4.640 -0.001 0.000 0.196 3331 D C 0.982 177.239 176.300 -0.071 0.000 0.992 3331 D CA 0.944 54.873 54.000 -0.118 0.000 0.833 3331 D CB -0.157 40.595 40.800 -0.080 0.000 0.954 3331 D HN 0.303 nan 8.370 nan 0.000 0.455 3336 G N 1.610 110.305 108.800 -0.175 0.000 2.195 3336 G HA2 -0.018 3.941 3.960 -0.001 0.000 0.224 3336 G HA3 -0.018 3.941 3.960 -0.001 0.000 0.224 3336 G C 0.815 175.295 174.900 -0.699 0.000 0.990 3336 G CA 0.621 45.483 45.100 -0.396 0.000 0.639 3336 G HN 1.762 nan 8.290 nan 0.000 0.514 3337 G N -0.098 108.439 108.800 -0.439 0.000 2.338 3337 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.296 3337 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.296 3337 G C 0.438 175.032 174.900 -0.510 0.000 1.040 3337 G CA 0.998 45.886 45.100 -0.353 0.000 1.004 3337 G HN 1.046 nan 8.290 nan 0.000 0.509 3338 H N -1.614 117.211 119.070 -0.407 0.000 2.526 3338 H HA 0.321 4.876 4.556 -0.001 0.000 0.274 3338 H C 0.417 175.184 175.328 -0.934 0.000 0.999 3338 H CA 0.755 56.268 56.048 -0.891 0.000 1.157 3338 H CB 0.316 29.024 29.762 -1.756 0.000 1.407 3338 H HN 0.665 nan 8.280 nan 0.000 0.568 3339 Y N -0.690 119.578 120.300 -0.053 0.000 2.670 3339 Y HA 0.278 4.828 4.550 -0.000 0.000 0.334 3339 Y C 0.157 176.079 175.900 0.037 0.000 1.185 3339 Y CA -1.305 56.815 58.100 0.033 0.000 1.053 3339 Y CB 1.158 39.670 38.460 0.086 0.000 1.298 3339 Y HN -0.167 nan 8.280 nan 0.000 0.459 3340 T N -1.906 112.794 114.554 0.245 0.000 2.829 3340 T HA 0.580 4.929 4.350 -0.001 0.000 0.280 3340 T C -1.417 173.403 174.700 0.200 0.000 0.999 3340 T CA -0.665 61.536 62.100 0.167 0.000 0.983 3340 T CB 1.421 70.351 68.868 0.102 0.000 0.968 3340 T HN 0.501 nan 8.240 nan 0.000 0.446 3341 Y N 1.995 122.321 120.300 0.043 0.000 2.453 3341 Y HA 0.667 5.214 4.550 -0.004 0.000 0.326 3341 Y C 0.361 176.268 175.900 0.011 0.000 1.186 3341 Y CA -0.068 58.045 58.100 0.021 0.000 1.200 3341 Y CB 1.728 40.193 38.460 0.009 0.000 1.247 3341 Y HN 1.152 nan 8.280 nan 0.000 0.482 3342 S N 1.590 116.954 115.700 -0.560 0.000 2.587 3342 S HA 0.352 4.821 4.470 -0.001 0.000 0.269 3342 S C -0.957 173.362 174.600 -0.468 0.000 1.154 3342 S CA -0.910 57.101 58.200 -0.315 0.000 0.824 3342 S CB 1.487 64.582 63.200 -0.175 0.000 1.118 3342 S HN 0.719 nan 8.310 nan 0.000 0.462 3343 E N 0.445 120.528 120.200 -0.196 0.000 2.465 3343 E HA 0.165 4.514 4.350 -0.001 0.000 0.195 3343 E C -0.481 176.053 176.600 -0.111 0.000 1.028 3343 E CA -0.230 56.087 56.400 -0.139 0.000 0.899 3343 E CB -0.104 29.574 29.700 -0.037 0.000 1.032 3343 E HN 0.579 nan 8.360 nan 0.000 0.468 3344 N N 1.479 120.108 118.700 -0.119 0.000 2.411 3344 N HA -0.017 4.723 4.740 -0.001 0.000 0.261 3344 N C 0.885 176.356 175.510 -0.065 0.000 1.248 3344 N CA -0.029 52.978 53.050 -0.071 0.000 0.885 3344 N CB 0.657 39.107 38.487 -0.061 0.000 1.062 3344 N HN 0.074 nan 8.380 nan 0.000 0.471 3345 R N 1.055 121.536 120.500 -0.031 0.000 2.139 3345 R HA -0.083 4.256 4.340 -0.001 0.000 0.243 3345 R C -0.057 176.247 176.300 0.006 0.000 1.145 3345 R CA 0.850 56.942 56.100 -0.013 0.000 0.976 3345 R CB 0.007 30.314 30.300 0.010 0.000 0.866 3345 R HN 0.309 nan 8.270 nan 0.000 0.449 3346 V N 0.483 120.407 119.914 0.018 0.000 2.709 3346 V HA 0.237 4.356 4.120 -0.001 0.000 0.308 3346 V C -1.160 174.946 176.094 0.020 0.000 1.062 3346 V CA -0.909 61.423 62.300 0.054 0.000 0.901 3346 V CB 2.144 34.021 31.823 0.090 0.000 1.003 3346 V HN 0.007 nan 8.190 nan 0.000 0.425 3347 E N 3.481 123.695 120.200 0.023 0.000 2.241 3347 E HA 0.517 4.866 4.350 -0.001 0.000 0.263 3347 E C -1.044 175.573 176.600 0.027 0.000 0.882 3347 E CA -0.573 55.827 56.400 -0.001 0.000 0.769 3347 E CB 1.719 31.388 29.700 -0.051 0.000 1.185 3347 E HN 0.598 nan 8.360 nan 0.000 0.415 3348 K N 3.697 124.112 120.400 0.025 0.000 2.450 3348 K HA 0.380 4.700 4.320 -0.001 0.000 0.257 3348 K C -1.575 175.043 176.600 0.030 0.000 0.953 3348 K CA -0.692 55.614 56.287 0.032 0.000 0.844 3348 K CB 1.033 33.548 32.500 0.025 0.000 1.103 3348 K HN 0.441 nan 8.250 nan 0.000 0.429 3349 D N 3.909 124.334 120.400 0.041 0.000 2.420 3349 D HA 0.377 5.017 4.640 -0.001 0.000 0.255 3349 D C 0.533 176.865 176.300 0.053 0.000 1.185 3349 D CA 0.792 54.821 54.000 0.047 0.000 0.904 3349 D CB 0.923 41.760 40.800 0.061 0.000 1.102 3349 D HN 0.830 nan 8.370 nan 0.000 0.534 3350 G N 3.083 111.907 108.800 0.041 0.000 2.543 3350 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.286 3350 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.286 3350 G C 0.592 175.515 174.900 0.038 0.000 1.153 3350 G CA 0.287 45.410 45.100 0.039 0.000 0.968 3350 G HN 0.556 nan 8.290 nan 0.000 0.544 3351 L N 1.053 122.302 121.223 0.044 0.000 2.741 3351 L HA 0.403 4.742 4.340 -0.001 0.000 0.237 3351 L C 0.012 176.914 176.870 0.053 0.000 1.178 3351 L CA -0.238 54.627 54.840 0.041 0.000 0.973 3351 L CB 0.080 42.161 42.059 0.038 0.000 1.255 3351 L HN 0.228 nan 8.230 nan 0.000 0.498 3352 I N 1.656 122.264 120.570 0.064 0.000 2.382 3352 I HA 0.315 4.484 4.170 -0.001 0.000 0.285 3352 I C -0.512 175.648 176.117 0.071 0.000 1.007 3352 I CA -0.314 61.032 61.300 0.078 0.000 1.142 3352 I CB 1.945 40.007 38.000 0.104 0.000 1.289 3352 I HN 0.019 nan 8.210 nan 0.000 0.453 3353 L N 7.637 128.911 121.223 0.085 0.000 2.349 3353 L HA 0.625 4.964 4.340 -0.001 0.000 0.278 3353 L C -0.132 176.851 176.870 0.188 0.000 0.996 3353 L CA -0.050 54.857 54.840 0.110 0.000 0.825 3353 L CB 1.661 43.767 42.059 0.079 0.000 1.243 3353 L HN 0.773 nan 8.230 nan 0.000 0.412 3354 T N 0.360 114.999 114.554 0.141 0.000 2.916 3354 T HA 0.731 5.080 4.350 -0.001 0.000 0.292 3354 T C -0.591 174.145 174.700 0.060 0.000 1.055 3354 T CA -0.700 61.452 62.100 0.087 0.000 1.009 3354 T CB 2.024 70.881 68.868 -0.019 0.000 1.118 3354 T HN 0.477 nan 8.240 nan 0.000 0.497 3355 S N -1.072 114.572 115.700 -0.093 0.000 2.651 3355 S HA 0.498 4.967 4.470 -0.001 0.000 0.279 3355 S C 0.631 175.143 174.600 -0.147 0.000 1.148 3355 S CA -0.914 57.219 58.200 -0.111 0.000 0.837 3355 S CB 1.699 64.814 63.200 -0.141 0.000 1.138 3355 S HN 0.711 nan 8.310 nan 0.000 0.478 3356 R N 0.705 121.151 120.500 -0.090 0.000 2.057 3356 R HA 0.291 4.630 4.340 -0.001 0.000 0.224 3356 R C 1.167 177.475 176.300 0.014 0.000 1.136 3356 R CA 1.041 57.112 56.100 -0.048 0.000 0.968 3356 R CB -0.736 29.531 30.300 -0.056 0.000 0.863 3356 R HN 0.703 nan 8.270 nan 0.000 0.433 3357 G N -1.017 107.785 108.800 0.003 0.000 2.561 3357 G HA2 0.235 4.195 3.960 -0.001 0.000 0.310 3357 G HA3 0.235 4.195 3.960 -0.001 0.000 0.310 3357 G C -2.481 172.425 174.900 0.010 0.000 1.292 3357 G CA -0.751 44.388 45.100 0.064 0.000 0.811 3357 G HN -0.232 nan 8.290 nan 0.000 0.482 3358 P HA -0.031 nan 4.420 nan 0.000 0.216 3358 P C 1.865 179.193 177.300 0.048 0.000 1.153 3358 P CA 2.033 65.141 63.100 0.013 0.000 0.858 3358 P CB 0.079 31.791 31.700 0.020 0.000 0.789 3359 G N -1.580 107.261 108.800 0.068 0.000 2.776 3359 G HA2 -0.099 3.861 3.960 -0.001 0.000 0.209 3359 G HA3 -0.099 3.861 3.960 -0.001 0.000 0.209 3359 G C 0.933 175.897 174.900 0.106 0.000 1.145 3359 G CA 1.149 46.304 45.100 0.092 0.000 0.791 3359 G HN 0.397 nan 8.290 nan 0.000 0.530 3360 T N -4.004 110.600 114.554 0.084 0.000 3.091 3360 T HA 0.242 4.591 4.350 -0.001 0.000 0.277 3360 T C 2.010 176.792 174.700 0.138 0.000 0.996 3360 T CA 0.589 62.750 62.100 0.101 0.000 0.897 3360 T CB 0.443 69.343 68.868 0.054 0.000 1.109 3360 T HN -0.021 nan 8.240 nan 0.000 0.534 3361 S N 1.296 117.054 115.700 0.096 0.000 2.370 3361 S HA 0.029 4.498 4.470 -0.001 0.000 0.226 3361 S C 1.249 175.904 174.600 0.092 0.000 1.033 3361 S CA 1.157 59.402 58.200 0.074 0.000 1.011 3361 S CB -0.541 62.617 63.200 -0.070 0.000 0.852 3361 S HN 0.543 nan 8.310 nan 0.000 0.457 3362 F N 1.758 121.772 119.950 0.106 0.000 2.102 3362 F HA -0.092 4.433 4.527 -0.004 0.000 0.298 3362 F C 2.490 178.337 175.800 0.079 0.000 1.105 3362 F CA 1.218 59.265 58.000 0.078 0.000 1.239 3362 F CB -0.372 38.657 39.000 0.048 0.000 0.991 3362 F HN 0.221 nan 8.300 nan 0.000 0.474 3363 E N -0.507 119.861 120.200 0.280 0.000 2.110 3363 E HA -0.235 4.114 4.350 -0.001 0.000 0.193 3363 E C 1.958 178.664 176.600 0.177 0.000 0.988 3363 E CA 1.328 57.838 56.400 0.184 0.000 0.804 3363 E CB -0.417 29.373 29.700 0.149 0.000 0.745 3363 E HN 0.390 nan 8.360 nan 0.000 0.458 3364 F N 1.653 121.627 119.950 0.040 0.000 2.102 3364 F HA -0.172 4.354 4.527 -0.003 0.000 0.298 3364 F C 2.175 177.980 175.800 0.008 0.000 1.105 3364 F CA 1.526 59.533 58.000 0.012 0.000 1.239 3364 F CB -0.474 38.524 39.000 -0.005 0.000 0.991 3364 F HN -0.044 nan 8.300 nan 0.000 0.474 3365 A N 0.651 123.430 122.820 -0.069 0.000 1.873 3365 A HA -0.087 4.232 4.320 -0.001 0.000 0.215 3365 A C 2.324 179.840 177.584 -0.113 0.000 1.186 3365 A CA 1.630 53.557 52.037 -0.183 0.000 0.616 3365 A CB -1.222 17.740 19.000 -0.064 0.000 0.823 3365 A HN 0.482 nan 8.150 nan 0.000 0.442 3366 L N -0.721 120.499 121.223 -0.005 0.000 2.131 3366 L HA -0.204 4.135 4.340 -0.001 0.000 0.210 3366 L C 3.012 179.866 176.870 -0.027 0.000 1.092 3366 L CA 0.974 55.821 54.840 0.011 0.000 0.759 3366 L CB -0.461 41.636 42.059 0.063 0.000 0.903 3366 L HN 0.462 nan 8.230 nan 0.000 0.435 3367 A N 0.058 122.850 122.820 -0.048 0.000 1.929 3367 A HA -0.112 4.207 4.320 -0.001 0.000 0.216 3367 A C 2.195 179.714 177.584 -0.108 0.000 1.176 3367 A CA 1.104 53.108 52.037 -0.056 0.000 0.628 3367 A CB -0.453 18.530 19.000 -0.028 0.000 0.816 3367 A HN 0.332 nan 8.150 nan 0.000 0.444 3368 I N -0.446 120.001 120.570 -0.205 0.000 2.202 3368 I HA -0.201 3.969 4.170 -0.001 0.000 0.242 3368 I C 2.338 178.386 176.117 -0.115 0.000 1.091 3368 I CA 1.059 62.231 61.300 -0.212 0.000 1.368 3368 I CB -0.332 37.463 38.000 -0.340 0.000 1.058 3368 I HN 0.144 nan 8.210 nan 0.000 0.410 3369 V N 0.985 120.843 119.914 -0.093 0.000 2.287 3369 V HA -0.332 3.787 4.120 -0.001 0.000 0.248 3369 V C 2.511 178.584 176.094 -0.035 0.000 1.053 3369 V CA 2.355 64.625 62.300 -0.050 0.000 1.027 3369 V CB -0.756 31.049 31.823 -0.030 0.000 0.646 3369 V HN 0.534 nan 8.190 nan 0.000 0.447 3370 E N 0.514 120.695 120.200 -0.032 0.000 2.085 3370 E HA -0.243 4.106 4.350 -0.001 0.000 0.194 3370 E C 2.175 178.762 176.600 -0.021 0.000 0.994 3370 E CA 1.489 57.877 56.400 -0.020 0.000 0.801 3370 E CB -0.292 29.400 29.700 -0.014 0.000 0.743 3370 E HN 0.555 nan 8.360 nan 0.000 0.453 3371 A N 0.824 123.625 122.820 -0.031 0.000 1.933 3371 A HA -0.122 4.197 4.320 -0.001 0.000 0.218 3371 A C 2.163 179.736 177.584 -0.019 0.000 1.175 3371 A CA 1.241 53.263 52.037 -0.025 0.000 0.628 3371 A CB -0.418 18.561 19.000 -0.035 0.000 0.814 3371 A HN 0.351 nan 8.150 nan 0.000 0.444 3372 L N -1.418 119.790 121.223 -0.024 0.000 2.298 3372 L HA 0.068 4.407 4.340 -0.001 0.000 0.209 3372 L C 1.052 177.915 176.870 -0.011 0.000 1.084 3372 L CA 0.632 55.462 54.840 -0.016 0.000 0.816 3372 L CB -0.140 41.908 42.059 -0.018 0.000 0.967 3372 L HN 0.340 nan 8.230 nan 0.000 0.460 3373 N N -0.245 118.447 118.700 -0.012 0.000 2.170 3373 N HA 0.213 4.952 4.740 -0.001 0.000 0.222 3373 N C 0.402 175.908 175.510 -0.006 0.000 1.218 3373 N CA 0.743 53.788 53.050 -0.008 0.000 0.889 3373 N CB 1.670 40.153 38.487 -0.008 0.000 1.083 3373 N HN 0.254 nan 8.380 nan 0.000 0.520 3374 G N 1.527 110.323 108.800 -0.007 0.000 2.730 3374 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.686 3374 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.686 3374 G C 0.464 175.362 174.900 -0.004 0.000 1.343 3374 G CA -0.421 44.677 45.100 -0.005 0.000 0.826 3374 G HN 0.131 nan 8.290 nan 0.000 0.582 3375 K N 0.352 120.751 120.400 -0.002 0.000 2.026 3375 K HA -0.105 4.215 4.320 -0.001 0.000 0.208 3375 K C 2.348 178.948 176.600 0.000 0.000 1.048 3375 K CA 1.978 58.265 56.287 -0.000 0.000 0.929 3375 K CB -0.106 32.395 32.500 0.001 0.000 0.713 3375 K HN 0.679 nan 8.250 nan 0.000 0.439 3376 E N 0.533 120.733 120.200 0.000 0.000 2.086 3376 E HA -0.219 4.131 4.350 -0.001 0.000 0.200 3376 E C 2.045 178.646 176.600 0.001 0.000 1.012 3376 E CA 1.690 58.090 56.400 0.001 0.000 0.812 3376 E CB -0.174 29.526 29.700 0.000 0.000 0.743 3376 E HN 0.062 nan 8.360 nan 0.000 0.453 3377 V N 1.147 121.061 119.914 0.000 0.000 2.407 3377 V HA -0.269 3.850 4.120 -0.001 0.000 0.248 3377 V C 2.267 178.363 176.094 0.003 0.000 1.055 3377 V CA 1.729 64.030 62.300 0.001 0.000 1.049 3377 V CB -0.723 31.099 31.823 -0.001 0.000 0.662 3377 V HN 0.327 nan 8.190 nan 0.000 0.455 3378 A N 0.161 122.982 122.820 0.003 0.000 1.873 3378 A HA -0.065 4.254 4.320 -0.001 0.000 0.215 3378 A C 2.442 180.032 177.584 0.011 0.000 1.186 3378 A CA 1.912 53.953 52.037 0.006 0.000 0.616 3378 A CB -0.778 18.224 19.000 0.004 0.000 0.823 3378 A HN 0.556 nan 8.150 nan 0.000 0.442 3379 A N -0.903 121.921 122.820 0.007 0.000 1.933 3379 A HA -0.193 4.126 4.320 -0.001 0.000 0.218 3379 A C 2.135 179.723 177.584 0.006 0.000 1.175 3379 A CA 2.072 54.112 52.037 0.006 0.000 0.628 3379 A CB -0.504 18.498 19.000 0.003 0.000 0.814 3379 A HN 0.584 nan 8.150 nan 0.000 0.444 3380 Q N -0.170 119.634 119.800 0.006 0.000 2.050 3380 Q HA -0.120 4.219 4.340 -0.001 0.000 0.202 3380 Q C 1.852 177.858 176.000 0.011 0.000 0.980 3380 Q CA 2.280 58.087 55.803 0.007 0.000 0.840 3380 Q CB -0.422 28.320 28.738 0.006 0.000 0.898 3380 Q HN 0.359 nan 8.270 nan 0.000 0.424 3381 V N 0.748 120.672 119.914 0.016 0.000 2.427 3381 V HA -0.213 3.906 4.120 -0.001 0.000 0.248 3381 V C 2.296 178.411 176.094 0.033 0.000 1.051 3381 V CA 2.007 64.322 62.300 0.026 0.000 1.048 3381 V CB -0.640 31.200 31.823 0.029 0.000 0.666 3381 V HN 0.389 nan 8.190 nan 0.000 0.456 3382 K N 0.496 120.912 120.400 0.028 0.000 2.026 3382 K HA -0.180 4.139 4.320 -0.001 0.000 0.208 3382 K C 2.287 178.886 176.600 -0.001 0.000 1.048 3382 K CA 1.474 57.773 56.287 0.021 0.000 0.929 3382 K CB -0.421 32.087 32.500 0.013 0.000 0.713 3382 K HN 0.383 nan 8.250 nan 0.000 0.439 3383 A N 1.810 124.629 122.820 -0.002 0.000 1.894 3383 A HA -0.194 4.126 4.320 -0.001 0.000 0.220 3383 A C -0.423 177.154 177.584 -0.012 0.000 1.237 3383 A CA 2.166 54.197 52.037 -0.010 0.000 0.660 3383 A CB -1.963 17.035 19.000 -0.005 0.000 0.835 3383 A HN 0.392 nan 8.150 nan 0.000 0.461 3384 P HA -0.099 nan 4.420 nan 0.000 0.221 3384 P C 1.143 178.441 177.300 -0.004 0.000 1.145 3384 P CA 0.782 63.883 63.100 0.002 0.000 0.795 3384 P CB -0.164 31.544 31.700 0.014 0.000 0.775 3385 L N -1.766 119.450 121.223 -0.012 0.000 2.275 3385 L HA -0.056 4.283 4.340 -0.001 0.000 0.215 3385 L C 0.535 177.344 176.870 -0.102 0.000 1.119 3385 L CA 0.275 55.090 54.840 -0.041 0.000 0.790 3385 L CB -0.708 41.314 42.059 -0.062 0.000 0.919 3385 L HN -0.231 nan 8.230 nan 0.000 0.443 3386 V N -0.025 119.838 119.914 -0.085 0.000 6.110 3386 V HA -0.262 3.858 4.120 -0.001 0.000 0.322 3386 V C 0.300 176.310 176.094 -0.140 0.000 0.518 3386 V CA 0.399 62.646 62.300 -0.087 0.000 0.655 3386 V CB -2.352 29.433 31.823 -0.064 0.000 0.283 3386 V HN 0.245 nan 8.190 nan 0.000 0.990 3387 L N 0.051 121.174 121.223 -0.168 0.000 2.454 3387 L HA 0.453 4.792 4.340 -0.001 0.000 0.256 3387 L C 1.229 178.025 176.870 -0.122 0.000 1.136 3387 L CA -0.529 54.185 54.840 -0.210 0.000 0.804 3387 L CB 0.632 42.545 42.059 -0.243 0.000 1.181 3387 L HN 0.303 nan 8.230 nan 0.000 0.469 3388 K N 0.000 120.335 120.400 -0.108 0.000 2.780 3388 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 3388 K CA 0.000 56.249 56.287 -0.064 0.000 0.838 3388 K CB 0.000 32.471 32.500 -0.048 0.000 1.064 3388 K HN 0.000 nan 8.250 nan 0.000 0.543