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 2g1j_1_B DATA FIRST_RESID 2 DATA SEQUENCE APKAVLVGLP GSGKSTIGRR LAKALGVGLL DTDVAIEQRT GRSIADIFAT DATA SEQUENCE DGEQEFRRIE EDVVRAALAD HDGVLSLGGG AVTSPGVRAA LAGHTVVYLE DATA SEQUENCE ISAAEGVRRT GGXXXXXXXA GPDRAEKYRA LMAKRAPLYR RVATMRVDTN DATA SEQUENCE RRNPGAVVRH ILSRLQ 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.640 177.584 0.094 0.000 1.274 2 A CA 0.000 52.112 52.037 0.125 0.000 0.836 2 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 3 P HA 0.178 nan 4.420 nan 0.000 0.269 3 P C 0.539 177.880 177.300 0.069 0.000 1.215 3 P CA -0.190 62.968 63.100 0.096 0.000 0.780 3 P CB 0.712 32.525 31.700 0.188 0.000 0.898 4 K N 0.920 121.331 120.400 0.018 0.000 2.148 4 K HA 0.075 4.398 4.320 0.004 0.000 0.204 4 K C 0.693 177.318 176.600 0.041 0.000 1.050 4 K CA 1.163 57.458 56.287 0.015 0.000 0.942 4 K CB -0.300 32.198 32.500 -0.004 0.000 0.724 4 K HN 0.556 nan 8.250 nan 0.000 0.446 5 A N 0.265 123.122 122.820 0.062 0.000 2.566 5 A HA 0.500 4.822 4.320 0.004 0.000 0.297 5 A C -1.262 176.370 177.584 0.079 0.000 1.059 5 A CA -0.701 51.377 52.037 0.067 0.000 0.691 5 A CB 1.770 20.799 19.000 0.048 0.000 1.282 5 A HN -0.120 nan 8.150 nan 0.000 0.401 6 V N 3.402 123.358 119.914 0.070 0.000 2.357 6 V HA 0.396 4.519 4.120 0.004 0.000 0.284 6 V C -0.232 175.879 176.094 0.029 0.000 1.018 6 V CA -0.277 62.050 62.300 0.045 0.000 0.841 6 V CB 1.082 32.918 31.823 0.020 0.000 0.991 6 V HN 0.722 nan 8.190 nan 0.000 0.437 7 L N 6.343 127.576 121.223 0.016 0.000 2.307 7 L HA 0.766 5.108 4.340 0.004 0.000 0.282 7 L C -0.220 176.622 176.870 -0.046 0.000 1.051 7 L CA -0.675 54.165 54.840 0.000 0.000 0.804 7 L CB 1.663 43.727 42.059 0.008 0.000 1.197 7 L HN 0.569 nan 8.230 nan 0.000 0.431 8 V N -0.491 119.366 119.914 -0.095 0.000 2.962 8 V HA 1.094 5.216 4.120 0.004 0.000 0.313 8 V C -0.180 175.694 176.094 -0.367 0.000 1.099 8 V CA -0.348 61.776 62.300 -0.294 0.000 0.971 8 V CB 1.641 33.207 31.823 -0.427 0.000 1.028 8 V HN 0.965 nan 8.190 nan 0.000 0.430 9 G N 1.598 110.041 108.800 -0.595 0.000 2.347 9 G HA2 0.415 4.377 3.960 0.004 0.000 0.303 9 G HA3 0.415 4.377 3.960 0.004 0.000 0.303 9 G C -1.781 173.079 174.900 -0.066 0.000 1.481 9 G CA -0.813 44.118 45.100 -0.281 0.000 0.914 9 G HN 0.924 nan 8.290 nan 0.000 0.638 10 L N 1.208 122.511 121.223 0.133 0.000 2.400 10 L HA 0.554 4.896 4.340 0.004 0.000 0.264 10 L C -1.543 175.403 176.870 0.128 0.000 1.061 10 L CA -2.095 52.833 54.840 0.146 0.000 0.799 10 L CB 1.757 43.891 42.059 0.125 0.000 1.240 10 L HN 0.350 nan 8.230 nan 0.000 0.461 11 P HA 0.042 nan 4.420 nan 0.000 0.265 11 P C 0.446 177.882 177.300 0.227 0.000 1.193 11 P CA 0.652 63.844 63.100 0.154 0.000 0.765 11 P CB 0.872 32.662 31.700 0.151 0.000 0.823 12 G N 2.513 111.395 108.800 0.137 0.000 2.218 12 G HA2 -0.288 3.674 3.960 0.004 0.000 0.216 12 G HA3 -0.288 3.674 3.960 0.004 0.000 0.216 12 G C 1.025 175.973 174.900 0.080 0.000 0.994 12 G CA 0.379 45.542 45.100 0.104 0.000 0.637 12 G HN 0.622 nan 8.290 nan 0.000 0.505 13 S N 0.133 115.884 115.700 0.086 0.000 2.527 13 S HA 0.407 4.880 4.470 0.004 0.000 0.222 13 S C 2.215 176.827 174.600 0.020 0.000 0.985 13 S CA 1.525 59.754 58.200 0.048 0.000 0.921 13 S CB 0.212 63.443 63.200 0.051 0.000 0.772 13 S HN 2.392 nan 8.310 nan 0.000 0.529 14 G N 1.808 110.623 108.800 0.025 0.000 2.141 14 G HA2 -0.310 3.652 3.960 0.004 0.000 0.242 14 G HA3 -0.310 3.652 3.960 0.004 0.000 0.242 14 G C 0.669 175.577 174.900 0.014 0.000 0.982 14 G CA 0.466 45.575 45.100 0.015 0.000 0.662 14 G HN 0.512 nan 8.290 nan 0.000 0.527 15 K N 1.043 121.453 120.400 0.016 0.000 2.089 15 K HA -0.224 4.099 4.320 0.004 0.000 0.210 15 K C 2.871 179.480 176.600 0.015 0.000 1.048 15 K CA 2.518 58.812 56.287 0.012 0.000 0.926 15 K CB -0.327 32.177 32.500 0.007 0.000 0.714 15 K HN 0.749 nan 8.250 nan 0.000 0.448 16 S N 0.109 115.819 115.700 0.017 0.000 2.343 16 S HA -0.186 4.286 4.470 0.004 0.000 0.219 16 S C 2.244 176.853 174.600 0.016 0.000 1.033 16 S CA 2.037 60.247 58.200 0.017 0.000 1.014 16 S CB -1.310 61.900 63.200 0.018 0.000 0.915 16 S HN 0.579 nan 8.310 nan 0.000 0.435 17 T N 1.405 115.968 114.554 0.015 0.000 2.674 17 T HA 0.044 4.397 4.350 0.004 0.000 0.265 17 T C 1.937 176.646 174.700 0.015 0.000 1.039 17 T CA 1.273 63.381 62.100 0.014 0.000 1.150 17 T CB -1.070 67.805 68.868 0.011 0.000 0.864 17 T HN 0.399 nan 8.240 nan 0.000 0.427 18 I N 2.051 122.630 120.570 0.015 0.000 2.194 18 I HA -0.134 4.038 4.170 0.004 0.000 0.246 18 I C 3.051 179.181 176.117 0.022 0.000 1.093 18 I CA 1.600 62.911 61.300 0.018 0.000 1.355 18 I CB -1.044 36.966 38.000 0.016 0.000 1.046 18 I HN 0.496 nan 8.210 nan 0.000 0.413 19 G N 0.614 109.428 108.800 0.022 0.000 2.446 19 G HA2 -0.299 3.663 3.960 0.004 0.000 0.217 19 G HA3 -0.299 3.663 3.960 0.004 0.000 0.217 19 G C 1.736 176.653 174.900 0.030 0.000 1.168 19 G CA 0.970 46.086 45.100 0.027 0.000 0.771 19 G HN 0.326 nan 8.290 nan 0.000 0.551 20 R N 0.312 120.827 120.500 0.025 0.000 2.080 20 R HA -0.028 4.315 4.340 0.004 0.000 0.236 20 R C 2.725 179.039 176.300 0.023 0.000 1.137 20 R CA 1.439 57.553 56.100 0.024 0.000 0.943 20 R CB -0.310 30.001 30.300 0.019 0.000 0.846 20 R HN 0.279 nan 8.270 nan 0.000 0.431 21 R N 0.178 120.690 120.500 0.020 0.000 2.096 21 R HA -0.125 4.217 4.340 0.004 0.000 0.235 21 R C 2.370 178.682 176.300 0.021 0.000 1.127 21 R CA 1.263 57.374 56.100 0.019 0.000 0.968 21 R CB -0.477 29.833 30.300 0.017 0.000 0.861 21 R HN 0.243 nan 8.270 nan 0.000 0.440 22 L N 0.829 122.067 121.223 0.024 0.000 2.056 22 L HA -0.061 4.281 4.340 0.004 0.000 0.207 22 L C 2.245 179.130 176.870 0.026 0.000 1.078 22 L CA 1.889 56.744 54.840 0.025 0.000 0.749 22 L CB -0.639 41.437 42.059 0.029 0.000 0.901 22 L HN 0.098 nan 8.230 nan 0.000 0.433 23 A N -0.267 122.572 122.820 0.032 0.000 1.877 23 A HA -0.228 4.095 4.320 0.004 0.000 0.216 23 A C 2.275 179.874 177.584 0.024 0.000 1.186 23 A CA 2.024 54.083 52.037 0.036 0.000 0.620 23 A CB -0.534 18.497 19.000 0.052 0.000 0.822 23 A HN 0.540 nan 8.150 nan 0.000 0.443 24 K N -0.174 120.240 120.400 0.022 0.000 2.057 24 K HA -0.084 4.238 4.320 0.004 0.000 0.207 24 K C 2.254 178.861 176.600 0.012 0.000 1.049 24 K CA 1.191 57.488 56.287 0.017 0.000 0.931 24 K CB -0.402 32.108 32.500 0.016 0.000 0.714 24 K HN 0.426 nan 8.250 nan 0.000 0.440 25 A N 1.368 124.195 122.820 0.013 0.000 1.972 25 A HA -0.105 4.217 4.320 0.004 0.000 0.219 25 A C 1.987 179.574 177.584 0.006 0.000 1.169 25 A CA 1.269 53.312 52.037 0.010 0.000 0.635 25 A CB -0.442 18.564 19.000 0.011 0.000 0.810 25 A HN 0.192 nan 8.150 nan 0.000 0.446 26 L N -1.601 119.626 121.223 0.006 0.000 2.585 26 L HA 0.242 4.585 4.340 0.004 0.000 0.226 26 L C 1.549 178.418 176.870 -0.003 0.000 1.113 26 L CA 0.423 55.263 54.840 0.000 0.000 0.876 26 L CB -0.093 41.965 42.059 -0.000 0.000 1.072 26 L HN 0.528 nan 8.230 nan 0.000 0.468 27 G N 1.325 110.126 108.800 0.001 0.000 2.198 27 G HA2 -0.236 3.726 3.960 0.004 0.000 0.260 27 G HA3 -0.236 3.726 3.960 0.004 0.000 0.260 27 G C 0.153 175.051 174.900 -0.004 0.000 1.025 27 G CA 0.418 45.518 45.100 0.000 0.000 0.769 27 G HN 0.280 nan 8.290 nan 0.000 0.507 28 V N -3.057 116.855 119.914 -0.003 0.000 3.182 28 V HA 1.054 5.176 4.120 0.004 0.000 0.311 28 V C 0.869 176.972 176.094 0.015 0.000 1.221 28 V CA -0.426 61.865 62.300 -0.015 0.000 1.060 28 V CB 1.580 33.377 31.823 -0.042 0.000 1.164 28 V HN 1.234 nan 8.190 nan 0.000 0.466 29 G N -0.267 108.549 108.800 0.027 0.000 2.437 29 G HA2 0.613 4.576 3.960 0.004 0.000 0.319 29 G HA3 0.613 4.576 3.960 0.004 0.000 0.319 29 G C -1.387 173.647 174.900 0.223 0.000 1.158 29 G CA -0.657 44.513 45.100 0.116 0.000 0.899 29 G HN 0.953 nan 8.290 nan 0.000 0.502 30 L N 1.205 122.528 121.223 0.167 0.000 2.287 30 L HA 0.638 4.981 4.340 0.004 0.000 0.287 30 L C -0.736 176.144 176.870 0.016 0.000 1.022 30 L CA -0.701 54.215 54.840 0.127 0.000 0.814 30 L CB 1.353 43.451 42.059 0.065 0.000 1.217 30 L HN 0.390 nan 8.230 nan 0.000 0.420 31 L N 4.674 125.802 121.223 -0.159 0.000 2.325 31 L HA 0.478 4.820 4.340 0.004 0.000 0.281 31 L C -1.308 175.454 176.870 -0.180 0.000 1.004 31 L CA -0.565 54.089 54.840 -0.308 0.000 0.823 31 L CB 1.655 43.222 42.059 -0.819 0.000 1.236 31 L HN 0.625 nan 8.230 nan 0.000 0.415 32 D N 2.009 122.350 120.400 -0.098 0.000 2.280 32 D HA 0.142 4.784 4.640 0.004 0.000 0.236 32 D C 1.185 177.458 176.300 -0.045 0.000 1.082 32 D CA -0.270 53.700 54.000 -0.050 0.000 0.834 32 D CB 1.991 42.782 40.800 -0.015 0.000 1.100 32 D HN 0.657 nan 8.370 nan 0.000 0.486 33 T N 0.809 115.342 114.554 -0.035 0.000 2.881 33 T HA -0.161 4.191 4.350 0.004 0.000 0.270 33 T C 1.098 175.807 174.700 0.016 0.000 1.068 33 T CA 0.947 63.032 62.100 -0.026 0.000 1.131 33 T CB 0.013 68.865 68.868 -0.027 0.000 0.871 33 T HN 0.240 nan 8.240 nan 0.000 0.479 34 D N 1.077 121.508 120.400 0.051 0.000 2.097 34 D HA -0.009 4.634 4.640 0.004 0.000 0.197 34 D C 2.340 178.684 176.300 0.073 0.000 0.984 34 D CA 0.695 54.756 54.000 0.102 0.000 0.826 34 D CB -0.548 40.314 40.800 0.103 0.000 0.973 34 D HN 0.289 nan 8.370 nan 0.000 0.460 35 V N 1.264 121.200 119.914 0.037 0.000 2.343 35 V HA -0.240 3.882 4.120 0.004 0.000 0.247 35 V C 2.465 178.568 176.094 0.015 0.000 1.051 35 V CA 1.808 64.123 62.300 0.025 0.000 1.036 35 V CB -0.770 31.058 31.823 0.008 0.000 0.654 35 V HN 0.186 nan 8.190 nan 0.000 0.451 36 A N -0.084 122.734 122.820 -0.004 0.000 1.883 36 A HA -0.218 4.105 4.320 0.004 0.000 0.217 36 A C 2.186 179.766 177.584 -0.006 0.000 1.186 36 A CA 2.090 54.116 52.037 -0.018 0.000 0.624 36 A CB -0.608 18.364 19.000 -0.045 0.000 0.822 36 A HN 0.495 nan 8.150 nan 0.000 0.444 37 I N -0.419 120.153 120.570 0.003 0.000 2.194 37 I HA -0.317 3.855 4.170 0.004 0.000 0.246 37 I C 2.655 178.794 176.117 0.036 0.000 1.093 37 I CA 2.006 63.309 61.300 0.006 0.000 1.355 37 I CB -0.308 37.709 38.000 0.029 0.000 1.046 37 I HN 0.596 nan 8.210 nan 0.000 0.413 38 E N 0.759 120.994 120.200 0.059 0.000 2.051 38 E HA -0.290 4.062 4.350 0.004 0.000 0.192 38 E C 2.167 178.787 176.600 0.032 0.000 0.991 38 E CA 1.448 57.882 56.400 0.057 0.000 0.799 38 E CB -0.037 29.698 29.700 0.059 0.000 0.748 38 E HN 0.544 nan 8.360 nan 0.000 0.449 39 Q N -0.609 119.203 119.800 0.021 0.000 2.172 39 Q HA -0.054 4.289 4.340 0.004 0.000 0.200 39 Q C 2.049 178.053 176.000 0.006 0.000 0.964 39 Q CA 0.858 56.668 55.803 0.012 0.000 0.855 39 Q CB 0.214 28.956 28.738 0.007 0.000 0.918 39 Q HN 0.083 nan 8.270 nan 0.000 0.444 40 R N -0.670 119.831 120.500 0.001 0.000 2.240 40 R HA 0.009 4.351 4.340 0.004 0.000 0.203 40 R C 1.982 178.279 176.300 -0.004 0.000 1.011 40 R CA 1.390 57.486 56.100 -0.006 0.000 1.007 40 R CB -0.520 29.770 30.300 -0.018 0.000 0.911 40 R HN 0.372 nan 8.270 nan 0.000 0.468 41 T N -4.535 110.021 114.554 0.003 0.000 3.000 41 T HA 0.244 4.596 4.350 0.004 0.000 0.248 41 T C 1.448 176.157 174.700 0.015 0.000 1.034 41 T CA 0.796 62.900 62.100 0.007 0.000 1.060 41 T CB 0.600 69.476 68.868 0.013 0.000 0.983 41 T HN 0.289 nan 8.240 nan 0.000 0.482 42 G N 1.769 110.580 108.800 0.019 0.000 2.195 42 G HA2 -0.210 3.752 3.960 0.004 0.000 0.246 42 G HA3 -0.210 3.752 3.960 0.004 0.000 0.246 42 G C 0.165 175.082 174.900 0.029 0.000 0.984 42 G CA -0.002 45.111 45.100 0.020 0.000 0.633 42 G HN 0.736 nan 8.290 nan 0.000 0.525 43 R N 0.556 121.080 120.500 0.039 0.000 2.732 43 R HA 0.650 4.993 4.340 0.004 0.000 0.278 43 R C 0.521 176.864 176.300 0.073 0.000 0.976 43 R CA 0.023 56.154 56.100 0.052 0.000 0.963 43 R CB 1.584 31.917 30.300 0.055 0.000 1.150 43 R HN 0.433 nan 8.270 nan 0.000 0.478 44 S N 0.590 116.334 115.700 0.073 0.000 2.617 44 S HA 0.130 4.602 4.470 0.004 0.000 0.269 44 S C 1.341 176.020 174.600 0.131 0.000 1.292 44 S CA -0.623 57.629 58.200 0.086 0.000 1.010 44 S CB 0.705 63.939 63.200 0.056 0.000 0.944 44 S HN 0.493 nan 8.310 nan 0.000 0.536 45 I N 1.896 122.558 120.570 0.153 0.000 2.151 45 I HA -0.201 3.971 4.170 0.004 0.000 0.243 45 I C 2.811 179.023 176.117 0.159 0.000 1.080 45 I CA 2.206 63.625 61.300 0.198 0.000 1.339 45 I CB -1.368 36.694 38.000 0.103 0.000 1.039 45 I HN 0.920 nan 8.210 nan 0.000 0.409 46 A N -0.101 122.752 122.820 0.055 0.000 1.883 46 A HA -0.265 4.057 4.320 0.004 0.000 0.217 46 A C 2.077 179.715 177.584 0.089 0.000 1.186 46 A CA 2.232 54.284 52.037 0.026 0.000 0.624 46 A CB -0.894 18.096 19.000 -0.017 0.000 0.822 46 A HN 0.435 nan 8.150 nan 0.000 0.444 47 D N -0.018 120.431 120.400 0.082 0.000 2.123 47 D HA -0.148 4.495 4.640 0.004 0.000 0.196 47 D C 1.896 178.255 176.300 0.098 0.000 0.992 47 D CA 1.398 55.444 54.000 0.076 0.000 0.833 47 D CB -0.355 40.482 40.800 0.062 0.000 0.954 47 D HN 0.563 nan 8.370 nan 0.000 0.455 48 I N -0.056 120.596 120.570 0.136 0.000 2.163 48 I HA -0.256 3.916 4.170 0.004 0.000 0.240 48 I C 2.249 178.418 176.117 0.088 0.000 1.081 48 I CA 0.747 62.122 61.300 0.126 0.000 1.353 48 I CB -0.307 37.824 38.000 0.218 0.000 1.054 48 I HN -0.124 nan 8.210 nan 0.000 0.407 49 F N 1.160 121.099 119.950 -0.017 0.000 2.065 49 F HA -0.316 4.213 4.527 0.005 0.000 0.298 49 F C 2.641 178.427 175.800 -0.023 0.000 1.112 49 F CA 1.931 59.896 58.000 -0.058 0.000 1.212 49 F CB -0.798 38.105 39.000 -0.163 0.000 0.975 49 F HN 0.030 nan 8.300 nan 0.000 0.476 50 A N -0.515 122.413 122.820 0.181 0.000 1.851 50 A HA -0.217 4.106 4.320 0.004 0.000 0.216 50 A C 2.228 179.850 177.584 0.063 0.000 1.195 50 A CA 2.607 54.702 52.037 0.097 0.000 0.622 50 A CB -1.392 17.647 19.000 0.066 0.000 0.831 50 A HN 0.381 nan 8.150 nan 0.000 0.444 51 T N -0.195 114.391 114.554 0.054 0.000 2.812 51 T HA -0.060 4.292 4.350 0.004 0.000 0.264 51 T C 1.236 175.949 174.700 0.022 0.000 1.042 51 T CA 1.724 63.845 62.100 0.034 0.000 1.140 51 T CB -0.341 68.547 68.868 0.032 0.000 0.870 51 T HN 0.572 nan 8.240 nan 0.000 0.445 52 D N -0.127 120.283 120.400 0.017 0.000 2.394 52 D HA 0.415 5.057 4.640 0.004 0.000 0.226 52 D C 1.079 177.363 176.300 -0.026 0.000 0.990 52 D CA 0.894 54.890 54.000 -0.006 0.000 0.902 52 D CB 0.148 40.941 40.800 -0.013 0.000 1.038 52 D HN 0.527 nan 8.370 nan 0.000 0.499 53 G N 0.854 109.629 108.800 -0.043 0.000 2.555 53 G HA2 -0.119 3.843 3.960 0.004 0.000 0.686 53 G HA3 -0.119 3.843 3.960 0.004 0.000 0.686 53 G C 0.578 175.362 174.900 -0.193 0.000 1.275 53 G CA 0.010 45.078 45.100 -0.054 0.000 0.871 53 G HN 0.017 nan 8.290 nan 0.000 0.603 54 E N 0.361 120.479 120.200 -0.136 0.000 2.051 54 E HA -0.207 4.145 4.350 0.004 0.000 0.192 54 E C 2.114 178.656 176.600 -0.098 0.000 0.991 54 E CA 2.038 58.327 56.400 -0.185 0.000 0.799 54 E CB -0.701 29.040 29.700 0.068 0.000 0.748 54 E HN 0.809 nan 8.360 nan 0.000 0.449 55 Q N 0.481 120.253 119.800 -0.047 0.000 2.124 55 Q HA -0.210 4.132 4.340 0.004 0.000 0.202 55 Q C 2.053 178.019 176.000 -0.058 0.000 0.977 55 Q CA 2.017 57.800 55.803 -0.034 0.000 0.850 55 Q CB 0.021 28.745 28.738 -0.023 0.000 0.901 55 Q HN 0.213 nan 8.270 nan 0.000 0.429 56 E N -0.288 119.870 120.200 -0.071 0.000 2.158 56 E HA -0.137 4.216 4.350 0.004 0.000 0.191 56 E C 1.449 177.983 176.600 -0.111 0.000 0.982 56 E CA 0.826 57.179 56.400 -0.078 0.000 0.823 56 E CB -0.414 29.250 29.700 -0.059 0.000 0.766 56 E HN 0.460 nan 8.360 nan 0.000 0.468 57 F N 1.097 120.867 119.950 -0.300 0.000 2.134 57 F HA -0.114 4.417 4.527 0.007 0.000 0.299 57 F C 1.869 177.544 175.800 -0.209 0.000 1.097 57 F CA 1.379 59.167 58.000 -0.354 0.000 1.264 57 F CB 0.028 38.538 39.000 -0.817 0.000 1.001 57 F HN -0.051 nan 8.300 nan 0.000 0.479 58 R N 0.481 120.869 120.500 -0.187 0.000 2.148 58 R HA -0.090 4.252 4.340 0.004 0.000 0.227 58 R C 2.415 178.589 176.300 -0.210 0.000 1.103 58 R CA 0.870 56.861 56.100 -0.183 0.000 0.983 58 R CB -0.941 29.351 30.300 -0.015 0.000 0.874 58 R HN 0.355 nan 8.270 nan 0.000 0.451 59 R N 0.942 121.336 120.500 -0.176 0.000 2.066 59 R HA -0.015 4.328 4.340 0.004 0.000 0.232 59 R C 2.234 178.426 176.300 -0.181 0.000 1.131 59 R CA 1.163 57.179 56.100 -0.140 0.000 0.955 59 R CB -0.249 29.990 30.300 -0.102 0.000 0.851 59 R HN 0.154 nan 8.270 nan 0.000 0.432 60 I N 0.693 121.116 120.570 -0.245 0.000 2.179 60 I HA -0.257 3.915 4.170 0.004 0.000 0.242 60 I C 2.594 178.526 176.117 -0.308 0.000 1.088 60 I CA 1.489 62.637 61.300 -0.254 0.000 1.357 60 I CB -0.440 37.395 38.000 -0.276 0.000 1.051 60 I HN 0.365 nan 8.210 nan 0.000 0.409 61 E N 1.189 121.094 120.200 -0.491 0.000 2.058 61 E HA -0.307 4.045 4.350 0.004 0.000 0.194 61 E C 2.154 178.624 176.600 -0.217 0.000 0.997 61 E CA 1.585 57.733 56.400 -0.420 0.000 0.801 61 E CB -0.054 29.314 29.700 -0.552 0.000 0.746 61 E HN 0.431 nan 8.360 nan 0.000 0.450 62 E N 0.110 120.201 120.200 -0.180 0.000 2.110 62 E HA -0.247 4.105 4.350 0.004 0.000 0.193 62 E C 1.678 178.220 176.600 -0.097 0.000 0.988 62 E CA 1.544 57.877 56.400 -0.112 0.000 0.804 62 E CB -0.066 29.580 29.700 -0.089 0.000 0.745 62 E HN 0.241 nan 8.360 nan 0.000 0.458 63 D N -0.708 119.628 120.400 -0.107 0.000 2.117 63 D HA -0.138 4.504 4.640 0.004 0.000 0.197 63 D C 1.927 178.181 176.300 -0.077 0.000 0.987 63 D CA 1.205 55.155 54.000 -0.083 0.000 0.829 63 D CB 0.154 40.903 40.800 -0.086 0.000 0.961 63 D HN 0.045 nan 8.370 nan 0.000 0.460 64 V N -0.278 119.578 119.914 -0.097 0.000 2.358 64 V HA -0.198 3.924 4.120 0.004 0.000 0.246 64 V C 2.520 178.571 176.094 -0.072 0.000 1.047 64 V CA 1.165 63.416 62.300 -0.082 0.000 1.035 64 V CB -0.325 31.440 31.823 -0.097 0.000 0.658 64 V HN 0.148 nan 8.190 nan 0.000 0.452 65 V N -0.063 119.803 119.914 -0.080 0.000 2.261 65 V HA -0.279 3.843 4.120 0.004 0.000 0.246 65 V C 2.574 178.627 176.094 -0.068 0.000 1.047 65 V CA 2.195 64.450 62.300 -0.074 0.000 1.015 65 V CB -0.808 30.970 31.823 -0.075 0.000 0.642 65 V HN 0.453 nan 8.190 nan 0.000 0.446 66 R N 0.050 120.515 120.500 -0.060 0.000 2.091 66 R HA -0.165 4.177 4.340 0.004 0.000 0.238 66 R C 2.417 178.704 176.300 -0.022 0.000 1.136 66 R CA 1.563 57.638 56.100 -0.042 0.000 0.959 66 R CB -0.617 29.664 30.300 -0.033 0.000 0.856 66 R HN 0.560 nan 8.270 nan 0.000 0.437 67 A N 1.072 123.878 122.820 -0.023 0.000 1.898 67 A HA -0.080 4.243 4.320 0.004 0.000 0.216 67 A C 2.364 179.953 177.584 0.009 0.000 1.181 67 A CA 1.572 53.605 52.037 -0.007 0.000 0.620 67 A CB -0.612 18.378 19.000 -0.015 0.000 0.819 67 A HN 0.397 nan 8.150 nan 0.000 0.442 68 A N -0.224 122.592 122.820 -0.008 0.000 1.902 68 A HA -0.045 4.277 4.320 0.004 0.000 0.217 68 A C 2.101 179.720 177.584 0.059 0.000 1.181 68 A CA 1.462 53.507 52.037 0.014 0.000 0.623 68 A CB -0.640 18.332 19.000 -0.047 0.000 0.818 68 A HN 0.467 nan 8.150 nan 0.000 0.443 69 L N -1.166 120.058 121.223 0.001 0.000 2.265 69 L HA -0.177 4.165 4.340 0.004 0.000 0.215 69 L C 2.782 179.736 176.870 0.140 0.000 1.117 69 L CA 0.899 55.738 54.840 -0.001 0.000 0.782 69 L CB -0.276 41.664 42.059 -0.198 0.000 0.914 69 L HN 0.486 nan 8.230 nan 0.000 0.441 70 A N -1.037 121.838 122.820 0.092 0.000 1.973 70 A HA -0.032 4.290 4.320 0.004 0.000 0.210 70 A C 1.639 179.268 177.584 0.074 0.000 1.200 70 A CA 0.666 52.756 52.037 0.088 0.000 0.707 70 A CB 0.077 19.111 19.000 0.057 0.000 0.862 70 A HN 0.293 nan 8.150 nan 0.000 0.461 71 D N -1.475 118.971 120.400 0.078 0.000 2.392 71 D HA 0.106 4.748 4.640 0.004 0.000 0.206 71 D C -0.002 176.364 176.300 0.111 0.000 1.046 71 D CA 0.266 54.310 54.000 0.075 0.000 0.865 71 D CB -0.090 40.745 40.800 0.059 0.000 0.969 71 D HN 0.531 nan 8.370 nan 0.000 0.509 72 H N 1.326 120.409 119.070 0.022 0.000 2.517 72 H HA 0.205 4.763 4.556 0.002 0.000 0.317 72 H C -0.105 175.242 175.328 0.031 0.000 1.080 72 H CA -0.065 55.995 56.048 0.021 0.000 1.301 72 H CB 0.870 30.641 29.762 0.014 0.000 1.425 72 H HN -0.314 nan 8.280 nan 0.000 0.471 73 D N 3.082 123.241 120.400 -0.401 0.000 2.440 73 D HA 0.153 4.796 4.640 0.004 0.000 0.216 73 D C 1.114 177.193 176.300 -0.369 0.000 1.150 73 D CA 0.296 54.131 54.000 -0.275 0.000 0.832 73 D CB 0.913 41.630 40.800 -0.139 0.000 0.992 73 D HN 0.771 nan 8.370 nan 0.000 0.502 74 G N 0.001 108.317 108.800 -0.806 0.000 3.227 74 G HA2 0.389 4.351 3.960 0.004 0.000 0.171 74 G HA3 0.389 4.351 3.960 0.004 0.000 0.171 74 G C -0.287 174.564 174.900 -0.081 0.000 1.463 74 G CA -0.119 44.749 45.100 -0.387 0.000 1.016 74 G HN 0.015 nan 8.290 nan 0.000 0.594 75 V N 0.743 120.773 119.914 0.194 0.000 2.398 75 V HA 0.474 4.597 4.120 0.004 0.000 0.286 75 V C -0.806 175.461 176.094 0.289 0.000 1.026 75 V CA -0.492 61.930 62.300 0.202 0.000 0.868 75 V CB 1.295 33.187 31.823 0.116 0.000 0.982 75 V HN 0.438 nan 8.190 nan 0.000 0.443 76 L N 4.772 126.104 121.223 0.181 0.000 2.305 76 L HA 0.579 4.922 4.340 0.004 0.000 0.284 76 L C 0.142 177.022 176.870 0.016 0.000 1.013 76 L CA 0.481 55.358 54.840 0.061 0.000 0.819 76 L CB 1.750 43.854 42.059 0.075 0.000 1.227 76 L HN 0.624 nan 8.230 nan 0.000 0.417 77 S N 5.011 120.702 115.700 -0.016 0.000 2.422 77 S HA 0.605 5.077 4.470 0.004 0.000 0.308 77 S C -0.491 174.100 174.600 -0.015 0.000 1.097 77 S CA -0.567 57.627 58.200 -0.009 0.000 1.099 77 S CB 0.075 63.272 63.200 -0.004 0.000 0.976 77 S HN 0.468 nan 8.310 nan 0.000 0.471 78 L N 4.347 125.563 121.223 -0.012 0.000 2.326 78 L HA 0.481 4.824 4.340 0.004 0.000 0.278 78 L C 1.273 178.161 176.870 0.030 0.000 1.092 78 L CA 0.157 54.998 54.840 0.002 0.000 0.810 78 L CB 0.604 42.664 42.059 0.001 0.000 1.153 78 L HN 0.721 nan 8.230 nan 0.000 0.439 79 G N 1.565 110.401 108.800 0.060 0.000 2.432 79 G HA2 0.305 4.267 3.960 0.004 0.000 0.239 79 G HA3 0.305 4.267 3.960 0.004 0.000 0.239 79 G C 1.062 176.038 174.900 0.127 0.000 1.291 79 G CA 0.054 45.215 45.100 0.101 0.000 0.863 79 G HN 0.927 nan 8.290 nan 0.000 0.560 80 G N 1.564 110.445 108.800 0.134 0.000 2.545 80 G HA2 -0.135 3.828 3.960 0.004 0.000 0.222 80 G HA3 -0.135 3.828 3.960 0.004 0.000 0.222 80 G C 1.545 176.570 174.900 0.208 0.000 1.126 80 G CA 1.359 46.579 45.100 0.200 0.000 0.754 80 G HN 1.028 nan 8.290 nan 0.000 0.583 81 G N -0.053 108.841 108.800 0.156 0.000 3.042 81 G HA2 0.346 4.308 3.960 0.004 0.000 0.212 81 G HA3 0.346 4.308 3.960 0.004 0.000 0.212 81 G C 1.759 176.729 174.900 0.117 0.000 1.166 81 G CA 1.090 46.263 45.100 0.121 0.000 0.767 81 G HN 0.585 nan 8.290 nan 0.000 0.546 82 A N 1.113 124.010 122.820 0.128 0.000 1.917 82 A HA -0.099 4.223 4.320 0.004 0.000 0.219 82 A C 2.581 180.194 177.584 0.048 0.000 1.182 82 A CA 2.272 54.355 52.037 0.077 0.000 0.633 82 A CB -0.810 18.225 19.000 0.057 0.000 0.819 82 A HN 0.931 nan 8.150 nan 0.000 0.448 83 V N -1.533 118.421 119.914 0.066 0.000 3.241 83 V HA -0.114 4.009 4.120 0.004 0.000 0.269 83 V C 2.055 178.131 176.094 -0.030 0.000 1.151 83 V CA 2.155 64.469 62.300 0.022 0.000 1.158 83 V CB -2.014 29.836 31.823 0.045 0.000 0.764 83 V HN 0.714 nan 8.190 nan 0.000 0.508 84 T N -2.985 111.555 114.554 -0.023 0.000 3.085 84 T HA 0.095 4.447 4.350 0.004 0.000 0.263 84 T C 0.995 175.686 174.700 -0.014 0.000 1.127 84 T CA 0.753 62.834 62.100 -0.032 0.000 1.103 84 T CB -0.360 68.499 68.868 -0.015 0.000 0.921 84 T HN 0.444 nan 8.240 nan 0.000 0.510 85 S N 3.266 118.963 115.700 -0.006 0.000 2.430 85 S HA 0.338 4.810 4.470 0.004 0.000 0.289 85 S C -1.694 172.896 174.600 -0.016 0.000 1.143 85 S CA -1.223 56.970 58.200 -0.011 0.000 1.067 85 S CB 1.567 64.758 63.200 -0.016 0.000 0.964 85 S HN 0.175 nan 8.310 nan 0.000 0.485 86 P HA -0.089 nan 4.420 nan 0.000 0.216 86 P C 1.605 178.897 177.300 -0.014 0.000 1.150 86 P CA 0.839 63.930 63.100 -0.015 0.000 0.843 86 P CB 0.049 31.741 31.700 -0.014 0.000 0.787 87 G N -0.721 108.069 108.800 -0.018 0.000 2.443 87 G HA2 -0.191 3.771 3.960 0.004 0.000 0.219 87 G HA3 -0.191 3.771 3.960 0.004 0.000 0.219 87 G C 1.551 176.438 174.900 -0.021 0.000 1.131 87 G CA 0.486 45.575 45.100 -0.019 0.000 0.775 87 G HN 0.178 nan 8.290 nan 0.000 0.547 88 V N 0.447 120.346 119.914 -0.024 0.000 2.488 88 V HA -0.071 4.051 4.120 0.004 0.000 0.246 88 V C 2.867 178.949 176.094 -0.020 0.000 1.046 88 V CA 1.426 63.709 62.300 -0.028 0.000 1.053 88 V CB -0.355 31.453 31.823 -0.025 0.000 0.679 88 V HN 0.301 nan 8.190 nan 0.000 0.458 89 R N 0.348 120.842 120.500 -0.011 0.000 2.096 89 R HA -0.107 4.236 4.340 0.004 0.000 0.235 89 R C 2.395 178.697 176.300 0.004 0.000 1.127 89 R CA 1.463 57.561 56.100 -0.003 0.000 0.968 89 R CB -0.542 29.754 30.300 -0.006 0.000 0.861 89 R HN 0.530 nan 8.270 nan 0.000 0.440 90 A N 1.333 124.154 122.820 0.001 0.000 1.898 90 A HA -0.033 4.290 4.320 0.004 0.000 0.216 90 A C 2.361 179.957 177.584 0.019 0.000 1.181 90 A CA 1.457 53.500 52.037 0.010 0.000 0.620 90 A CB -0.475 18.528 19.000 0.004 0.000 0.819 90 A HN 0.362 nan 8.150 nan 0.000 0.442 91 A N -0.409 122.414 122.820 0.004 0.000 2.019 91 A HA 0.040 4.363 4.320 0.004 0.000 0.219 91 A C 1.975 179.562 177.584 0.005 0.000 1.164 91 A CA 1.274 53.313 52.037 0.003 0.000 0.644 91 A CB -0.515 18.466 19.000 -0.031 0.000 0.805 91 A HN 0.472 nan 8.150 nan 0.000 0.449 92 L N -0.496 120.723 121.223 -0.006 0.000 2.478 92 L HA 0.093 4.436 4.340 0.004 0.000 0.223 92 L C 1.488 178.441 176.870 0.139 0.000 1.140 92 L CA -0.019 54.822 54.840 0.002 0.000 0.842 92 L CB -0.496 41.556 42.059 -0.012 0.000 0.953 92 L HN 0.368 nan 8.230 nan 0.000 0.452 93 A N 0.460 123.349 122.820 0.115 0.000 2.561 93 A HA 0.338 4.661 4.320 0.004 0.000 0.251 93 A C 1.447 179.105 177.584 0.125 0.000 1.062 93 A CA 0.818 52.915 52.037 0.100 0.000 0.761 93 A CB -0.412 18.625 19.000 0.062 0.000 0.986 93 A HN 0.586 nan 8.150 nan 0.000 0.510 94 G N 1.931 110.779 108.800 0.079 0.000 2.217 94 G HA2 -0.228 3.734 3.960 0.004 0.000 0.246 94 G HA3 -0.228 3.734 3.960 0.004 0.000 0.246 94 G C 0.252 175.138 174.900 -0.024 0.000 0.990 94 G CA 0.699 45.808 45.100 0.015 0.000 0.627 94 G HN 1.088 nan 8.290 nan 0.000 0.522 95 H N 0.426 119.505 119.070 0.014 0.000 2.509 95 H HA 0.589 5.144 4.556 -0.003 0.000 0.359 95 H C 0.404 175.743 175.328 0.018 0.000 1.253 95 H CA 0.874 56.931 56.048 0.016 0.000 1.373 95 H CB 0.856 30.630 29.762 0.020 0.000 1.555 95 H HN 0.062 nan 8.280 nan 0.000 0.586 96 T N 2.414 117.060 114.554 0.153 0.000 2.747 96 T HA 0.283 4.636 4.350 0.004 0.000 0.301 96 T C -0.599 174.161 174.700 0.100 0.000 0.952 96 T CA -0.470 61.685 62.100 0.092 0.000 0.983 96 T CB -0.360 68.544 68.868 0.060 0.000 0.930 96 T HN 0.163 nan 8.240 nan 0.000 0.494 97 V N 5.192 125.158 119.914 0.087 0.000 2.357 97 V HA 0.354 4.476 4.120 0.004 0.000 0.284 97 V C 0.050 176.191 176.094 0.078 0.000 1.018 97 V CA -0.790 61.554 62.300 0.073 0.000 0.841 97 V CB 1.674 33.536 31.823 0.065 0.000 0.991 97 V HN 0.610 nan 8.190 nan 0.000 0.437 98 V N 5.731 125.688 119.914 0.072 0.000 2.350 98 V HA 0.284 4.406 4.120 0.004 0.000 0.276 98 V C -0.578 175.588 176.094 0.119 0.000 1.028 98 V CA -0.735 61.618 62.300 0.088 0.000 0.860 98 V CB 1.139 33.001 31.823 0.064 0.000 0.990 98 V HN 0.743 nan 8.190 nan 0.000 0.453 99 Y N 6.354 126.642 120.300 -0.020 0.000 2.477 99 Y HA 0.468 5.022 4.550 0.006 0.000 0.349 99 Y C -0.032 175.842 175.900 -0.043 0.000 0.977 99 Y CA -1.730 56.332 58.100 -0.063 0.000 1.214 99 Y CB 0.803 39.258 38.460 -0.009 0.000 1.124 99 Y HN 0.545 nan 8.280 nan 0.000 0.521 100 L N 6.792 128.037 121.223 0.036 0.000 2.401 100 L HA 0.192 4.534 4.340 0.004 0.000 0.283 100 L C 0.436 177.120 176.870 -0.310 0.000 1.151 100 L CA 0.127 54.900 54.840 -0.111 0.000 0.942 100 L CB -0.017 42.025 42.059 -0.029 0.000 1.283 100 L HN 0.597 nan 8.230 nan 0.000 0.442 101 E N 4.519 124.351 120.200 -0.614 0.000 2.313 101 E HA 0.533 4.886 4.350 0.004 0.000 0.276 101 E C -0.617 175.823 176.600 -0.266 0.000 1.031 101 E CA -0.433 55.524 56.400 -0.739 0.000 0.857 101 E CB 1.103 30.283 29.700 -0.867 0.000 1.040 101 E HN 0.539 nan 8.360 nan 0.000 0.408 102 I N -0.051 120.450 120.570 -0.116 0.000 3.006 102 I HA 0.473 4.646 4.170 0.004 0.000 0.306 102 I C -0.460 175.686 176.117 0.048 0.000 1.250 102 I CA -1.051 60.240 61.300 -0.015 0.000 0.996 102 I CB 2.072 40.096 38.000 0.040 0.000 1.261 102 I HN 0.447 nan 8.210 nan 0.000 0.442 103 S N 2.932 118.660 115.700 0.046 0.000 2.617 103 S HA 0.604 5.076 4.470 0.004 0.000 0.269 103 S C 1.162 175.835 174.600 0.123 0.000 1.292 103 S CA -0.090 58.152 58.200 0.070 0.000 1.010 103 S CB 1.677 64.900 63.200 0.038 0.000 0.944 103 S HN 1.075 nan 8.310 nan 0.000 0.536 104 A N 2.238 125.145 122.820 0.145 0.000 1.908 104 A HA 0.074 4.396 4.320 0.004 0.000 0.218 104 A C 2.381 180.046 177.584 0.135 0.000 1.181 104 A CA 1.908 54.081 52.037 0.226 0.000 0.627 104 A CB -1.671 17.437 19.000 0.179 0.000 0.818 104 A HN 1.388 nan 8.150 nan 0.000 0.445 105 A N -0.371 122.485 122.820 0.059 0.000 1.933 105 A HA -0.141 4.181 4.320 0.004 0.000 0.218 105 A C 1.968 179.528 177.584 -0.039 0.000 1.175 105 A CA 2.120 54.157 52.037 0.001 0.000 0.628 105 A CB -0.406 18.596 19.000 0.004 0.000 0.814 105 A HN 0.595 nan 8.150 nan 0.000 0.444 106 E N -0.076 120.115 120.200 -0.015 0.000 2.216 106 E HA 0.039 4.392 4.350 0.004 0.000 0.192 106 E C 1.874 178.432 176.600 -0.070 0.000 0.988 106 E CA 1.268 57.648 56.400 -0.033 0.000 0.834 106 E CB -0.643 29.053 29.700 -0.007 0.000 0.772 106 E HN 0.370 nan 8.360 nan 0.000 0.479 107 G N 0.458 109.225 108.800 -0.055 0.000 2.408 107 G HA2 -0.197 3.765 3.960 0.004 0.000 0.217 107 G HA3 -0.197 3.765 3.960 0.004 0.000 0.217 107 G C 1.643 176.088 174.900 -0.757 0.000 1.150 107 G CA 1.252 46.252 45.100 -0.166 0.000 0.776 107 G HN 0.342 nan 8.290 nan 0.000 0.542 108 V N -1.244 118.230 119.914 -0.733 0.000 2.548 108 V HA 0.111 4.233 4.120 0.004 0.000 0.249 108 V C 2.438 178.348 176.094 -0.306 0.000 1.055 108 V CA 1.851 63.781 62.300 -0.618 0.000 1.065 108 V CB -0.483 31.130 31.823 -0.350 0.000 0.681 108 V HN 0.316 nan 8.190 nan 0.000 0.462 109 R N -0.178 120.198 120.500 -0.206 0.000 2.090 109 R HA -0.040 4.302 4.340 0.004 0.000 0.228 109 R C 2.548 178.784 176.300 -0.106 0.000 1.110 109 R CA 0.962 56.989 56.100 -0.121 0.000 0.973 109 R CB -0.138 30.114 30.300 -0.080 0.000 0.869 109 R HN 0.352 nan 8.270 nan 0.000 0.440 110 R N 0.426 120.856 120.500 -0.116 0.000 2.119 110 R HA -0.009 4.333 4.340 0.004 0.000 0.222 110 R C 0.831 177.088 176.300 -0.073 0.000 1.088 110 R CA 1.160 57.216 56.100 -0.073 0.000 0.984 110 R CB -0.316 29.958 30.300 -0.043 0.000 0.884 110 R HN 0.341 nan 8.270 nan 0.000 0.447 111 T N -2.043 112.436 114.554 -0.123 0.000 2.902 111 T HA 0.675 5.027 4.350 0.004 0.000 0.280 111 T C 0.731 175.382 174.700 -0.082 0.000 0.992 111 T CA -0.048 62.000 62.100 -0.087 0.000 1.015 111 T CB 2.292 71.105 68.868 -0.092 0.000 1.044 111 T HN 0.363 nan 8.240 nan 0.000 0.520 112 G N -0.131 108.642 108.800 -0.045 0.000 2.265 112 G HA2 0.408 4.371 3.960 0.004 0.000 0.246 112 G HA3 0.408 4.371 3.960 0.004 0.000 0.246 112 G C -0.134 174.751 174.900 -0.024 0.000 1.299 112 G CA -0.274 44.804 45.100 -0.037 0.000 1.117 112 G HN 1.184 nan 8.290 nan 0.000 0.485 122 G N 1.592 110.393 108.800 0.001 0.000 2.572 122 G HA2 0.503 4.466 3.960 0.004 0.000 0.261 122 G HA3 0.503 4.466 3.960 0.004 0.000 0.261 122 G C -1.899 173.003 174.900 0.003 0.000 1.197 122 G CA -0.700 44.401 45.100 0.002 0.000 0.870 122 G HN 0.227 nan 8.290 nan 0.000 0.548 123 P HA 0.097 nan 4.420 nan 0.000 0.264 123 P C -0.569 176.736 177.300 0.009 0.000 1.193 123 P CA 0.013 63.118 63.100 0.008 0.000 0.763 123 P CB 1.077 32.782 31.700 0.008 0.000 0.810 124 D N 2.543 122.951 120.400 0.013 0.000 2.539 124 D HA 0.129 4.772 4.640 0.004 0.000 0.276 124 D C 1.186 177.499 176.300 0.023 0.000 1.206 124 D CA -0.804 53.203 54.000 0.013 0.000 1.081 124 D CB 0.985 41.790 40.800 0.009 0.000 1.142 124 D HN 0.246 nan 8.370 nan 0.000 0.595 125 R N -0.420 120.092 120.500 0.020 0.000 2.094 125 R HA -0.196 4.146 4.340 0.004 0.000 0.239 125 R C 2.150 178.484 176.300 0.057 0.000 1.137 125 R CA 2.133 58.252 56.100 0.033 0.000 0.943 125 R CB -0.729 29.579 30.300 0.014 0.000 0.850 125 R HN 0.562 nan 8.270 nan 0.000 0.433 126 A N 0.575 123.416 122.820 0.035 0.000 1.902 126 A HA -0.219 4.103 4.320 0.004 0.000 0.217 126 A C 2.018 179.653 177.584 0.086 0.000 1.181 126 A CA 1.708 53.771 52.037 0.043 0.000 0.623 126 A CB -0.567 18.438 19.000 0.009 0.000 0.818 126 A HN 0.638 nan 8.150 nan 0.000 0.443 127 E N -0.019 120.217 120.200 0.060 0.000 2.106 127 E HA -0.174 4.178 4.350 0.004 0.000 0.192 127 E C 1.858 178.497 176.600 0.065 0.000 0.984 127 E CA 1.278 57.712 56.400 0.057 0.000 0.806 127 E CB -0.108 29.612 29.700 0.033 0.000 0.750 127 E HN 0.605 nan 8.360 nan 0.000 0.458 128 K N -0.524 119.916 120.400 0.066 0.000 2.148 128 K HA -0.171 4.151 4.320 0.004 0.000 0.204 128 K C 1.991 178.632 176.600 0.068 0.000 1.050 128 K CA 1.266 57.584 56.287 0.050 0.000 0.942 128 K CB -0.225 32.299 32.500 0.040 0.000 0.724 128 K HN 0.239 nan 8.250 nan 0.000 0.446 129 Y N 1.694 121.995 120.300 0.001 0.000 2.263 129 Y HA -0.084 4.469 4.550 0.005 0.000 0.292 129 Y C 1.970 177.878 175.900 0.014 0.000 1.130 129 Y CA 1.227 59.332 58.100 0.008 0.000 1.179 129 Y CB 0.174 38.640 38.460 0.010 0.000 0.998 129 Y HN -0.115 nan 8.280 nan 0.000 0.532 130 R N -0.208 120.429 120.500 0.227 0.000 2.090 130 R HA -0.060 4.282 4.340 0.004 0.000 0.228 130 R C 2.460 178.779 176.300 0.031 0.000 1.110 130 R CA 0.988 57.175 56.100 0.145 0.000 0.973 130 R CB -0.569 29.808 30.300 0.129 0.000 0.869 130 R HN 0.397 nan 8.270 nan 0.000 0.440 131 A N 1.370 124.198 122.820 0.014 0.000 1.933 131 A HA -0.147 4.175 4.320 0.004 0.000 0.218 131 A C 2.072 179.625 177.584 -0.052 0.000 1.175 131 A CA 1.009 53.038 52.037 -0.013 0.000 0.628 131 A CB -0.357 18.639 19.000 -0.008 0.000 0.814 131 A HN 0.206 nan 8.150 nan 0.000 0.444 132 L N -1.128 120.040 121.223 -0.092 0.000 2.109 132 L HA -0.010 4.332 4.340 0.004 0.000 0.207 132 L C 2.411 179.188 176.870 -0.156 0.000 1.086 132 L CA 2.370 57.131 54.840 -0.133 0.000 0.760 132 L CB -0.491 41.465 42.059 -0.170 0.000 0.910 132 L HN 0.491 nan 8.230 nan 0.000 0.437 133 M N -0.822 118.671 119.600 -0.178 0.000 2.175 133 M HA -0.096 4.386 4.480 0.004 0.000 0.264 133 M C 2.129 178.397 176.300 -0.053 0.000 1.063 133 M CA 1.872 57.104 55.300 -0.113 0.000 1.119 133 M CB -0.241 32.320 32.600 -0.064 0.000 1.377 133 M HN 0.266 nan 8.290 nan 0.000 0.415 134 A N 0.351 123.148 122.820 -0.039 0.000 1.933 134 A HA -0.184 4.138 4.320 0.004 0.000 0.218 134 A C 2.064 179.615 177.584 -0.055 0.000 1.175 134 A CA 1.933 53.955 52.037 -0.025 0.000 0.628 134 A CB -0.612 18.381 19.000 -0.012 0.000 0.814 134 A HN 0.638 nan 8.150 nan 0.000 0.444 135 K N -1.323 119.029 120.400 -0.081 0.000 2.228 135 K HA 0.014 4.337 4.320 0.004 0.000 0.202 135 K C 2.193 178.693 176.600 -0.166 0.000 1.051 135 K CA 1.170 57.397 56.287 -0.100 0.000 0.960 135 K CB 0.024 32.471 32.500 -0.088 0.000 0.743 135 K HN 0.321 nan 8.250 nan 0.000 0.458 136 R N 0.542 120.907 120.500 -0.224 0.000 2.146 136 R HA 0.148 4.491 4.340 0.004 0.000 0.206 136 R C 2.176 178.144 176.300 -0.554 0.000 1.049 136 R CA 0.811 56.643 56.100 -0.446 0.000 1.029 136 R CB -0.050 29.955 30.300 -0.491 0.000 0.949 136 R HN 0.146 nan 8.270 nan 0.000 0.471 137 A N 1.701 124.382 122.820 -0.233 0.000 1.903 137 A HA -0.122 4.200 4.320 0.004 0.000 0.219 137 A C -0.565 176.964 177.584 -0.092 0.000 1.191 137 A CA 1.524 53.536 52.037 -0.042 0.000 0.638 137 A CB -1.498 17.576 19.000 0.123 0.000 0.823 137 A HN 0.242 nan 8.150 nan 0.000 0.451 138 P HA -0.132 nan 4.420 nan 0.000 0.216 138 P C 1.413 178.646 177.300 -0.111 0.000 1.150 138 P CA 0.904 63.965 63.100 -0.064 0.000 0.837 138 P CB -0.127 31.539 31.700 -0.058 0.000 0.786 139 L N -2.952 118.142 121.223 -0.214 0.000 2.156 139 L HA -0.153 4.190 4.340 0.004 0.000 0.208 139 L C 2.340 179.094 176.870 -0.194 0.000 1.095 139 L CA 1.257 55.967 54.840 -0.217 0.000 0.770 139 L CB -0.872 41.018 42.059 -0.282 0.000 0.914 139 L HN -0.006 nan 8.230 nan 0.000 0.439 140 Y N 0.142 120.248 120.300 -0.323 0.000 2.314 140 Y HA -0.113 4.438 4.550 0.002 0.000 0.293 140 Y C 2.714 178.339 175.900 -0.457 0.000 1.129 140 Y CA 0.658 58.407 58.100 -0.584 0.000 1.201 140 Y CB -0.544 37.111 38.460 -1.342 0.000 0.999 140 Y HN 0.051 nan 8.280 nan 0.000 0.541 141 R N -0.260 120.172 120.500 -0.114 0.000 2.092 141 R HA -0.138 4.205 4.340 0.004 0.000 0.231 141 R C 2.347 178.674 176.300 0.045 0.000 1.119 141 R CA 1.211 57.352 56.100 0.068 0.000 0.970 141 R CB -0.213 30.160 30.300 0.121 0.000 0.864 141 R HN 0.208 nan 8.270 nan 0.000 0.440 142 R N 0.821 121.323 120.500 0.003 0.000 2.092 142 R HA -0.095 4.247 4.340 0.004 0.000 0.231 142 R C 1.941 178.253 176.300 0.020 0.000 1.119 142 R CA 1.542 57.647 56.100 0.008 0.000 0.970 142 R CB 0.084 30.376 30.300 -0.013 0.000 0.864 142 R HN 0.235 nan 8.270 nan 0.000 0.440 143 V N -2.521 117.405 119.914 0.020 0.000 3.650 143 V HA 0.452 4.574 4.120 0.004 0.000 0.271 143 V C 0.701 176.826 176.094 0.051 0.000 1.281 143 V CA 0.071 62.391 62.300 0.034 0.000 1.120 143 V CB -0.135 31.708 31.823 0.033 0.000 0.856 143 V HN 0.233 nan 8.190 nan 0.000 0.443 144 A N 1.575 124.434 122.820 0.064 0.000 2.425 144 A HA 0.513 4.835 4.320 0.004 0.000 0.249 144 A C 1.256 178.894 177.584 0.090 0.000 1.084 144 A CA 0.617 52.713 52.037 0.100 0.000 0.781 144 A CB 0.393 19.500 19.000 0.178 0.000 1.019 144 A HN 0.757 nan 8.150 nan 0.000 0.490 145 T N -0.555 114.050 114.554 0.086 0.000 2.985 145 T HA 0.412 4.764 4.350 0.004 0.000 0.254 145 T C 0.268 175.009 174.700 0.069 0.000 1.021 145 T CA 0.353 62.494 62.100 0.068 0.000 0.957 145 T CB -0.074 68.829 68.868 0.058 0.000 1.047 145 T HN 0.659 nan 8.240 nan 0.000 0.511 146 M N 1.476 121.128 119.600 0.088 0.000 2.255 146 M HA 0.462 4.945 4.480 0.004 0.000 0.275 146 M C -2.033 174.338 176.300 0.118 0.000 1.050 146 M CA -0.495 54.857 55.300 0.086 0.000 0.978 146 M CB 2.193 34.829 32.600 0.060 0.000 1.761 146 M HN -0.058 nan 8.290 nan 0.000 0.479 147 R N 3.406 123.973 120.500 0.111 0.000 2.265 147 R HA 0.621 4.964 4.340 0.004 0.000 0.328 147 R C -1.225 175.091 176.300 0.027 0.000 0.969 147 R CA -0.612 55.534 56.100 0.076 0.000 0.832 147 R CB 1.832 32.181 30.300 0.081 0.000 1.139 147 R HN 0.450 nan 8.270 nan 0.000 0.457 148 V N 3.318 123.221 119.914 -0.019 0.000 2.357 148 V HA 0.075 4.198 4.120 0.004 0.000 0.284 148 V C 0.125 176.136 176.094 -0.139 0.000 1.018 148 V CA -0.793 61.495 62.300 -0.020 0.000 0.841 148 V CB 1.445 33.319 31.823 0.086 0.000 0.991 148 V HN 0.696 nan 8.190 nan 0.000 0.437 149 D N 3.846 124.147 120.400 -0.165 0.000 2.390 149 D HA 0.057 4.699 4.640 0.004 0.000 0.249 149 D C 0.758 176.973 176.300 -0.142 0.000 1.144 149 D CA 0.278 54.181 54.000 -0.162 0.000 0.880 149 D CB 1.804 42.522 40.800 -0.138 0.000 1.182 149 D HN 0.719 nan 8.370 nan 0.000 0.451 150 T N 0.431 114.917 114.554 -0.113 0.000 3.200 150 T HA 0.121 4.473 4.350 0.004 0.000 0.284 150 T C 1.099 175.764 174.700 -0.058 0.000 1.009 150 T CA -0.469 61.584 62.100 -0.079 0.000 0.907 150 T CB -0.444 68.388 68.868 -0.060 0.000 1.120 150 T HN 0.305 nan 8.240 nan 0.000 0.534 151 N N 0.960 119.623 118.700 -0.061 0.000 2.309 151 N HA 0.062 4.804 4.740 0.004 0.000 0.182 151 N C 1.906 177.394 175.510 -0.038 0.000 1.018 151 N CA 0.894 53.919 53.050 -0.042 0.000 0.876 151 N CB 0.132 38.595 38.487 -0.040 0.000 0.972 151 N HN 0.259 nan 8.380 nan 0.000 0.434 152 R N -1.076 119.397 120.500 -0.045 0.000 2.573 152 R HA 0.294 4.636 4.340 0.004 0.000 0.224 152 R C -0.213 176.065 176.300 -0.037 0.000 0.904 152 R CA -0.296 55.782 56.100 -0.037 0.000 0.995 152 R CB 0.496 30.774 30.300 -0.036 0.000 1.430 152 R HN -0.051 nan 8.270 nan 0.000 0.631 153 R N 1.537 122.008 120.500 -0.049 0.000 2.756 153 R HA 0.041 4.383 4.340 0.004 0.000 0.264 153 R C -0.550 175.732 176.300 -0.030 0.000 1.026 153 R CA 0.366 56.439 56.100 -0.045 0.000 1.121 153 R CB 0.169 30.430 30.300 -0.065 0.000 0.999 153 R HN 0.079 nan 8.270 nan 0.000 0.449 154 N N 1.979 120.667 118.700 -0.020 0.000 2.508 154 N HA 0.146 4.888 4.740 0.004 0.000 0.285 154 N C -1.847 173.659 175.510 -0.007 0.000 1.144 154 N CA -1.429 51.614 53.050 -0.012 0.000 0.978 154 N CB 0.707 39.190 38.487 -0.007 0.000 1.180 154 N HN 0.209 nan 8.380 nan 0.000 0.484 155 P HA -0.200 nan 4.420 nan 0.000 0.217 155 P C 1.217 178.523 177.300 0.009 0.000 1.162 155 P CA 1.667 64.769 63.100 0.003 0.000 0.901 155 P CB 0.033 31.736 31.700 0.005 0.000 0.793 156 G N -0.614 108.191 108.800 0.009 0.000 2.450 156 G HA2 -0.249 3.713 3.960 0.004 0.000 0.220 156 G HA3 -0.249 3.713 3.960 0.004 0.000 0.220 156 G C 1.595 176.507 174.900 0.019 0.000 1.130 156 G CA 0.944 46.052 45.100 0.013 0.000 0.760 156 G HN 0.388 nan 8.290 nan 0.000 0.557 157 A N -0.091 122.738 122.820 0.014 0.000 1.970 157 A HA 0.241 4.564 4.320 0.004 0.000 0.216 157 A C 2.509 180.117 177.584 0.039 0.000 1.170 157 A CA 1.422 53.471 52.037 0.020 0.000 0.645 157 A CB -0.224 18.777 19.000 0.001 0.000 0.816 157 A HN 0.232 nan 8.150 nan 0.000 0.447 158 V N -0.383 119.547 119.914 0.028 0.000 2.453 158 V HA -0.169 3.954 4.120 0.004 0.000 0.247 158 V C 2.514 178.660 176.094 0.088 0.000 1.048 158 V CA 1.750 64.078 62.300 0.047 0.000 1.049 158 V CB -0.590 31.241 31.823 0.013 0.000 0.672 158 V HN 0.358 nan 8.190 nan 0.000 0.457 159 V N 0.103 120.050 119.914 0.055 0.000 2.358 159 V HA -0.222 3.900 4.120 0.004 0.000 0.246 159 V C 2.568 178.692 176.094 0.049 0.000 1.047 159 V CA 1.898 64.226 62.300 0.046 0.000 1.035 159 V CB -0.813 31.028 31.823 0.030 0.000 0.658 159 V HN 0.453 nan 8.190 nan 0.000 0.452 160 R N -0.723 119.809 120.500 0.054 0.000 2.120 160 R HA -0.189 4.153 4.340 0.004 0.000 0.234 160 R C 2.311 178.648 176.300 0.062 0.000 1.123 160 R CA 1.714 57.842 56.100 0.046 0.000 0.975 160 R CB -0.458 29.868 30.300 0.043 0.000 0.866 160 R HN 0.653 nan 8.270 nan 0.000 0.446 161 H N 0.823 119.891 119.070 -0.002 0.000 2.363 161 H HA 0.018 4.576 4.556 0.004 0.000 0.301 161 H C 1.874 177.202 175.328 -0.000 0.000 1.074 161 H CA 1.584 57.631 56.048 -0.003 0.000 1.354 161 H CB -0.018 29.740 29.762 -0.007 0.000 1.397 161 H HN 0.041 nan 8.280 nan 0.000 0.516 162 I N 0.004 120.579 120.570 0.009 0.000 2.179 162 I HA -0.270 3.902 4.170 0.004 0.000 0.242 162 I C 2.201 178.278 176.117 -0.066 0.000 1.088 162 I CA 1.083 62.360 61.300 -0.038 0.000 1.357 162 I CB -0.322 37.694 38.000 0.027 0.000 1.051 162 I HN 0.259 nan 8.210 nan 0.000 0.409 163 L N 0.666 121.869 121.223 -0.033 0.000 2.043 163 L HA -0.252 4.090 4.340 0.004 0.000 0.212 163 L C 2.700 179.538 176.870 -0.053 0.000 1.075 163 L CA 1.877 56.699 54.840 -0.031 0.000 0.752 163 L CB -0.857 41.194 42.059 -0.012 0.000 0.891 163 L HN 0.404 nan 8.230 nan 0.000 0.432 164 S N -0.840 114.809 115.700 -0.084 0.000 2.507 164 S HA -0.118 4.355 4.470 0.004 0.000 0.235 164 S C 1.863 176.397 174.600 -0.111 0.000 0.988 164 S CA 0.648 58.793 58.200 -0.093 0.000 0.944 164 S CB -0.110 63.026 63.200 -0.107 0.000 0.762 164 S HN 0.312 nan 8.310 nan 0.000 0.526 165 R N -0.003 120.420 120.500 -0.129 0.000 2.335 165 R HA 0.492 4.834 4.340 0.004 0.000 0.210 165 R C -0.109 176.158 176.300 -0.056 0.000 0.892 165 R CA -0.056 55.981 56.100 -0.105 0.000 1.048 165 R CB 0.021 30.238 30.300 -0.138 0.000 1.067 165 R HN 0.382 nan 8.270 nan 0.000 0.524 166 L N 1.658 122.854 121.223 -0.046 0.000 2.367 166 L HA 0.165 4.507 4.340 0.004 0.000 0.275 166 L C 0.917 177.773 176.870 -0.023 0.000 1.129 166 L CA -0.150 54.674 54.840 -0.026 0.000 0.839 166 L CB 0.786 42.834 42.059 -0.018 0.000 1.133 166 L HN 0.244 nan 8.230 nan 0.000 0.453 167 Q N 0.000 119.789 119.800 -0.018 0.000 2.315 167 Q HA 0.000 4.342 4.340 0.004 0.000 0.214 167 Q CA 0.000 55.793 55.803 -0.017 0.000 1.022 167 Q CB 0.000 28.728 28.738 -0.016 0.000 1.108 167 Q HN 0.000 nan 8.270 nan 0.000 0.481