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 2dft_1_A DATA FIRST_RESID 2 DATA SEQUENCE APKAVLVGLP GSGKSTIGRR LAKALGVGLL DTDVAIEQRT GRSIADIFAT DATA SEQUENCE DGEQEFRRIE EDVVRAALAD HDGVLSLGGG AVTSPGVRAA LAGHTVVYLE DATA SEQUENCE ISAAEGVRRT GGNXXXXXXX XXDRAEKYRA LMAKRAPLYR RVATMRVDTN DATA SEQUENCE RRNPGAVVRH ILSRL 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 0.000 177.636 177.584 0.087 0.000 1.274 2 A CA 0.000 52.096 52.037 0.098 0.000 0.836 2 A CB 0.000 19.017 19.000 0.029 0.000 0.831 3 P HA 0.216 nan 4.420 nan 0.000 0.269 3 P C 0.445 177.793 177.300 0.080 0.000 1.209 3 P CA -0.194 62.957 63.100 0.086 0.000 0.776 3 P CB 0.750 32.527 31.700 0.127 0.000 0.876 4 K N 1.166 121.587 120.400 0.035 0.000 2.148 4 K HA 0.115 4.435 4.320 0.000 0.000 0.204 4 K C 0.795 177.430 176.600 0.058 0.000 1.050 4 K CA 0.972 57.282 56.287 0.038 0.000 0.942 4 K CB -0.306 32.205 32.500 0.018 0.000 0.724 4 K HN 0.565 nan 8.250 nan 0.000 0.446 5 A N 0.175 123.034 122.820 0.065 0.000 2.549 5 A HA 0.569 4.889 4.320 0.000 0.000 0.297 5 A C -1.250 176.373 177.584 0.065 0.000 1.061 5 A CA -0.719 51.358 52.037 0.067 0.000 0.690 5 A CB 1.893 20.926 19.000 0.055 0.000 1.287 5 A HN -0.130 nan 8.150 nan 0.000 0.402 6 V N 2.514 122.462 119.914 0.056 0.000 2.349 6 V HA 0.416 4.536 4.120 0.000 0.000 0.284 6 V C -0.398 175.717 176.094 0.035 0.000 1.014 6 V CA -0.201 62.117 62.300 0.030 0.000 0.826 6 V CB 0.809 32.629 31.823 -0.005 0.000 1.009 6 V HN 0.725 nan 8.190 nan 0.000 0.431 7 L N 5.889 127.128 121.223 0.027 0.000 2.307 7 L HA 0.835 5.176 4.340 0.000 0.000 0.282 7 L C -0.115 176.761 176.870 0.009 0.000 1.051 7 L CA -0.585 54.266 54.840 0.018 0.000 0.804 7 L CB 1.844 43.908 42.059 0.008 0.000 1.197 7 L HN 0.643 nan 8.230 nan 0.000 0.431 8 V N -0.290 119.621 119.914 -0.005 0.000 3.181 8 V HA 1.104 5.224 4.120 0.000 0.000 0.308 8 V C -0.234 175.712 176.094 -0.247 0.000 1.214 8 V CA -0.180 62.082 62.300 -0.063 0.000 1.053 8 V CB 1.573 33.427 31.823 0.051 0.000 1.069 8 V HN 0.954 nan 8.190 nan 0.000 0.441 9 G N 0.135 108.523 108.800 -0.687 0.000 2.368 9 G HA2 0.325 4.285 3.960 0.000 0.000 0.302 9 G HA3 0.325 4.285 3.960 0.000 0.000 0.302 9 G C -1.321 173.262 174.900 -0.529 0.000 1.329 9 G CA -0.672 43.911 45.100 -0.861 0.000 0.935 9 G HN 1.138 nan 8.290 nan 0.000 0.590 10 L N 1.980 123.085 121.223 -0.197 0.000 2.499 10 L HA 0.262 4.602 4.340 0.000 0.000 0.281 10 L C -1.273 175.601 176.870 0.007 0.000 1.234 10 L CA -1.024 53.815 54.840 -0.003 0.000 0.839 10 L CB 0.312 42.366 42.059 -0.008 0.000 1.104 10 L HN 0.378 nan 8.230 nan 0.000 0.500 11 P HA -0.047 nan 4.420 nan 0.000 0.261 11 P C 0.645 178.027 177.300 0.136 0.000 1.183 11 P CA 0.901 64.038 63.100 0.062 0.000 0.761 11 P CB 0.623 32.358 31.700 0.058 0.000 0.785 12 G N 3.185 112.034 108.800 0.082 0.000 2.141 12 G HA2 -0.309 3.651 3.960 0.000 0.000 0.242 12 G HA3 -0.309 3.651 3.960 0.000 0.000 0.242 12 G C 1.067 175.996 174.900 0.049 0.000 0.982 12 G CA 0.434 45.579 45.100 0.074 0.000 0.662 12 G HN 0.606 nan 8.290 nan 0.000 0.527 13 S N -0.839 114.875 115.700 0.024 0.000 2.428 13 S HA 0.371 4.841 4.470 0.000 0.000 0.230 13 S C 2.177 176.749 174.600 -0.048 0.000 1.014 13 S CA 1.688 59.867 58.200 -0.035 0.000 0.957 13 S CB 0.125 63.269 63.200 -0.093 0.000 0.784 13 S HN 2.366 nan 8.310 nan 0.000 0.499 14 G N 1.153 109.935 108.800 -0.030 0.000 2.183 14 G HA2 -0.195 3.765 3.960 0.000 0.000 0.168 14 G HA3 -0.195 3.765 3.960 0.000 0.000 0.168 14 G C 0.645 175.530 174.900 -0.026 0.000 1.008 14 G CA 0.082 45.165 45.100 -0.029 0.000 0.677 14 G HN 0.466 nan 8.290 nan 0.000 0.498 15 K N 0.834 121.218 120.400 -0.027 0.000 2.090 15 K HA -0.236 4.084 4.320 0.000 0.000 0.218 15 K C 2.482 179.080 176.600 -0.004 0.000 1.055 15 K CA 2.229 58.507 56.287 -0.015 0.000 0.941 15 K CB -0.417 32.077 32.500 -0.011 0.000 0.722 15 K HN 0.390 nan 8.250 nan 0.000 0.458 16 S N 0.123 115.823 115.700 -0.000 0.000 2.388 16 S HA -0.046 4.424 4.470 0.000 0.000 0.223 16 S C 2.102 176.704 174.600 0.003 0.000 1.034 16 S CA 1.321 59.524 58.200 0.004 0.000 0.963 16 S CB -0.137 63.066 63.200 0.006 0.000 0.827 16 S HN 0.316 nan 8.310 nan 0.000 0.481 17 T N 3.469 118.022 114.554 -0.001 0.000 2.668 17 T HA 0.056 4.406 4.350 0.000 0.000 0.258 17 T C 1.802 176.501 174.700 -0.002 0.000 1.051 17 T CA 0.895 62.994 62.100 -0.001 0.000 1.155 17 T CB -0.402 68.463 68.868 -0.006 0.000 0.864 17 T HN 0.161 nan 8.240 nan 0.000 0.413 18 I N 1.968 122.533 120.570 -0.008 0.000 2.229 18 I HA -0.193 3.977 4.170 0.000 0.000 0.250 18 I C 2.715 178.835 176.117 0.005 0.000 1.096 18 I CA 1.607 62.904 61.300 -0.006 0.000 1.358 18 I CB -1.969 36.021 38.000 -0.017 0.000 1.047 18 I HN 0.356 nan 8.210 nan 0.000 0.422 19 G N 0.232 109.036 108.800 0.007 0.000 2.394 19 G HA2 -0.224 3.736 3.960 0.000 0.000 0.215 19 G HA3 -0.224 3.736 3.960 0.000 0.000 0.215 19 G C 1.874 176.787 174.900 0.022 0.000 1.165 19 G CA 0.337 45.447 45.100 0.018 0.000 0.784 19 G HN 0.245 nan 8.290 nan 0.000 0.535 20 R N 0.676 121.186 120.500 0.016 0.000 2.105 20 R HA -0.043 4.297 4.340 0.000 0.000 0.239 20 R C 2.675 178.986 176.300 0.018 0.000 1.135 20 R CA 1.296 57.407 56.100 0.018 0.000 0.967 20 R CB -0.223 30.084 30.300 0.012 0.000 0.861 20 R HN 0.326 nan 8.270 nan 0.000 0.442 21 R N -0.153 120.356 120.500 0.014 0.000 2.075 21 R HA -0.067 4.273 4.340 0.000 0.000 0.226 21 R C 2.343 178.653 176.300 0.017 0.000 1.114 21 R CA 0.889 56.996 56.100 0.013 0.000 0.972 21 R CB -0.409 29.897 30.300 0.009 0.000 0.869 21 R HN 0.127 nan 8.270 nan 0.000 0.437 22 L N 0.772 122.007 121.223 0.019 0.000 2.201 22 L HA 0.015 4.355 4.340 0.000 0.000 0.212 22 L C 2.155 179.041 176.870 0.027 0.000 1.105 22 L CA 1.401 56.255 54.840 0.023 0.000 0.775 22 L CB -0.251 41.824 42.059 0.026 0.000 0.913 22 L HN 0.135 nan 8.230 nan 0.000 0.440 23 A N -0.990 121.849 122.820 0.031 0.000 1.929 23 A HA -0.140 4.181 4.320 0.000 0.000 0.216 23 A C 2.341 179.942 177.584 0.027 0.000 1.176 23 A CA 1.351 53.410 52.037 0.037 0.000 0.628 23 A CB -0.366 18.664 19.000 0.049 0.000 0.816 23 A HN 0.382 nan 8.150 nan 0.000 0.444 24 K N -0.451 119.963 120.400 0.023 0.000 2.155 24 K HA 0.035 4.355 4.320 0.000 0.000 0.203 24 K C 2.260 178.869 176.600 0.015 0.000 1.052 24 K CA 0.948 57.246 56.287 0.018 0.000 0.948 24 K CB -0.194 32.315 32.500 0.015 0.000 0.728 24 K HN 0.435 nan 8.250 nan 0.000 0.448 25 A N 1.372 124.201 122.820 0.015 0.000 1.897 25 A HA -0.065 4.255 4.320 0.000 0.000 0.215 25 A C 2.083 179.674 177.584 0.012 0.000 1.181 25 A CA 0.910 52.954 52.037 0.013 0.000 0.620 25 A CB -0.494 18.514 19.000 0.014 0.000 0.821 25 A HN 0.141 nan 8.150 nan 0.000 0.443 26 L N -1.244 119.987 121.223 0.013 0.000 2.191 26 L HA -0.011 4.329 4.340 0.000 0.000 0.212 26 L C 1.783 178.657 176.870 0.006 0.000 1.103 26 L CA 0.928 55.774 54.840 0.010 0.000 0.769 26 L CB -0.523 41.543 42.059 0.011 0.000 0.908 26 L HN 0.645 nan 8.230 nan 0.000 0.438 27 G N 0.038 108.843 108.800 0.009 0.000 2.142 27 G HA2 -0.207 3.753 3.960 0.000 0.000 0.225 27 G HA3 -0.207 3.753 3.960 0.000 0.000 0.225 27 G C 0.112 175.015 174.900 0.005 0.000 1.015 27 G CA 0.170 45.274 45.100 0.007 0.000 0.716 27 G HN 0.278 nan 8.290 nan 0.000 0.508 28 V N -2.774 117.145 119.914 0.009 0.000 3.285 28 V HA 1.070 5.190 4.120 0.000 0.000 0.302 28 V C 0.844 176.959 176.094 0.035 0.000 1.247 28 V CA -0.463 61.840 62.300 0.005 0.000 1.035 28 V CB 1.351 33.160 31.823 -0.023 0.000 1.223 28 V HN 1.351 nan 8.190 nan 0.000 0.475 29 G N -0.180 108.659 108.800 0.065 0.000 2.420 29 G HA2 0.620 4.580 3.960 0.000 0.000 0.331 29 G HA3 0.620 4.580 3.960 0.000 0.000 0.331 29 G C -1.407 173.608 174.900 0.191 0.000 1.168 29 G CA -0.678 44.492 45.100 0.117 0.000 0.936 29 G HN 0.788 nan 8.290 nan 0.000 0.479 30 L N 1.000 122.296 121.223 0.122 0.000 2.399 30 L HA 0.743 5.083 4.340 0.000 0.000 0.266 30 L C -0.535 176.331 176.870 -0.007 0.000 1.114 30 L CA -0.768 54.134 54.840 0.103 0.000 0.804 30 L CB 1.429 43.515 42.059 0.044 0.000 1.146 30 L HN 0.410 nan 8.230 nan 0.000 0.451 31 L N 4.072 125.197 121.223 -0.163 0.000 2.404 31 L HA 0.416 4.757 4.340 0.000 0.000 0.272 31 L C -1.181 175.577 176.870 -0.188 0.000 0.980 31 L CA -0.431 54.206 54.840 -0.339 0.000 0.836 31 L CB 1.360 42.879 42.059 -0.900 0.000 1.238 31 L HN 0.607 nan 8.230 nan 0.000 0.408 32 D N 2.186 122.522 120.400 -0.107 0.000 2.277 32 D HA 0.108 4.748 4.640 0.000 0.000 0.249 32 D C 1.089 177.359 176.300 -0.050 0.000 1.134 32 D CA -0.010 53.956 54.000 -0.056 0.000 0.863 32 D CB 2.043 42.829 40.800 -0.023 0.000 1.143 32 D HN 0.709 nan 8.370 nan 0.000 0.458 33 T N 0.493 115.029 114.554 -0.031 0.000 2.951 33 T HA -0.113 4.237 4.350 0.000 0.000 0.268 33 T C 1.082 175.783 174.700 0.001 0.000 1.073 33 T CA 0.565 62.647 62.100 -0.030 0.000 1.134 33 T CB 0.183 69.032 68.868 -0.031 0.000 0.884 33 T HN 0.257 nan 8.240 nan 0.000 0.479 34 D N 1.367 121.790 120.400 0.039 0.000 2.117 34 D HA -0.032 4.608 4.640 0.000 0.000 0.197 34 D C 2.291 178.619 176.300 0.048 0.000 0.987 34 D CA 0.705 54.754 54.000 0.081 0.000 0.829 34 D CB -0.382 40.480 40.800 0.102 0.000 0.961 34 D HN 0.309 nan 8.370 nan 0.000 0.460 35 V N 1.506 121.430 119.914 0.018 0.000 2.358 35 V HA -0.209 3.911 4.120 0.000 0.000 0.246 35 V C 2.577 178.666 176.094 -0.008 0.000 1.047 35 V CA 1.635 63.938 62.300 0.006 0.000 1.035 35 V CB -0.839 30.980 31.823 -0.006 0.000 0.658 35 V HN 0.165 nan 8.190 nan 0.000 0.452 36 A N 0.092 122.894 122.820 -0.030 0.000 1.917 36 A HA -0.238 4.082 4.320 0.000 0.000 0.219 36 A C 2.180 179.748 177.584 -0.027 0.000 1.182 36 A CA 2.319 54.332 52.037 -0.040 0.000 0.633 36 A CB -0.567 18.395 19.000 -0.063 0.000 0.819 36 A HN 0.539 nan 8.150 nan 0.000 0.448 37 I N -0.315 120.244 120.570 -0.019 0.000 2.277 37 I HA -0.205 3.965 4.170 0.000 0.000 0.243 37 I C 2.545 178.666 176.117 0.008 0.000 1.094 37 I CA 1.586 62.870 61.300 -0.025 0.000 1.393 37 I CB -0.422 37.557 38.000 -0.036 0.000 1.078 37 I HN 0.648 nan 8.210 nan 0.000 0.417 38 E N 0.882 121.105 120.200 0.039 0.000 2.427 38 E HA -0.189 4.161 4.350 0.000 0.000 0.196 38 E C 1.947 178.562 176.600 0.026 0.000 1.028 38 E CA 0.468 56.897 56.400 0.049 0.000 0.864 38 E CB -0.043 29.700 29.700 0.071 0.000 0.813 38 E HN 0.549 nan 8.360 nan 0.000 0.514 39 Q N 0.997 120.804 119.800 0.012 0.000 1.961 39 Q HA -0.068 4.272 4.340 0.000 0.000 0.197 39 Q C 0.591 176.591 176.000 -0.000 0.000 0.977 39 Q CA 1.186 56.991 55.803 0.004 0.000 0.830 39 Q CB 0.227 28.963 28.738 -0.004 0.000 0.896 39 Q HN 0.188 nan 8.270 nan 0.000 0.437 40 R N 0.381 120.876 120.500 -0.008 0.000 4.231 40 R HA 0.143 4.483 4.340 0.000 0.000 0.250 40 R C 0.190 176.482 176.300 -0.013 0.000 1.600 40 R CA 0.590 56.684 56.100 -0.010 0.000 1.523 40 R CB -0.347 29.945 30.300 -0.013 0.000 1.422 40 R HN 0.255 nan 8.270 nan 0.000 0.759 41 T N -5.091 109.460 114.554 -0.005 0.000 3.345 41 T HA 0.124 4.474 4.350 0.000 0.000 0.273 41 T C 1.267 175.972 174.700 0.007 0.000 0.853 41 T CA 0.174 62.272 62.100 -0.003 0.000 0.812 41 T CB -0.601 68.264 68.868 -0.004 0.000 1.246 41 T HN 0.637 nan 8.240 nan 0.000 0.737 42 G N 2.019 110.825 108.800 0.010 0.000 2.233 42 G HA2 -0.295 3.665 3.960 0.000 0.000 0.270 42 G HA3 -0.295 3.665 3.960 0.000 0.000 0.270 42 G C 0.004 174.916 174.900 0.020 0.000 1.011 42 G CA 0.749 45.857 45.100 0.014 0.000 0.762 42 G HN 0.842 nan 8.290 nan 0.000 0.511 43 R N -0.177 120.340 120.500 0.028 0.000 2.711 43 R HA 0.578 4.918 4.340 0.000 0.000 0.284 43 R C 0.681 177.014 176.300 0.057 0.000 0.968 43 R CA 0.037 56.161 56.100 0.039 0.000 0.924 43 R CB 1.395 31.719 30.300 0.040 0.000 1.162 43 R HN 0.398 nan 8.270 nan 0.000 0.465 44 S N 1.891 117.627 115.700 0.060 0.000 2.564 44 S HA 0.074 4.544 4.470 0.000 0.000 0.278 44 S C 1.501 176.168 174.600 0.111 0.000 1.333 44 S CA -0.470 57.774 58.200 0.074 0.000 1.048 44 S CB 0.543 63.777 63.200 0.056 0.000 0.900 44 S HN 0.651 nan 8.310 nan 0.000 0.505 45 I N 2.792 123.451 120.570 0.148 0.000 2.248 45 I HA -0.236 3.934 4.170 0.000 0.000 0.248 45 I C 2.705 178.945 176.117 0.205 0.000 1.107 45 I CA 1.690 63.133 61.300 0.238 0.000 1.373 45 I CB -0.748 37.413 38.000 0.268 0.000 1.055 45 I HN 0.923 nan 8.210 nan 0.000 0.418 46 A N 0.561 123.451 122.820 0.117 0.000 1.858 46 A HA -0.264 4.056 4.320 0.000 0.000 0.216 46 A C 1.785 179.429 177.584 0.099 0.000 1.190 46 A CA 2.071 54.160 52.037 0.087 0.000 0.617 46 A CB -0.791 18.227 19.000 0.031 0.000 0.827 46 A HN 0.400 nan 8.150 nan 0.000 0.443 47 D N -0.356 120.091 120.400 0.079 0.000 2.381 47 D HA -0.189 4.452 4.640 0.000 0.000 0.212 47 D C 1.431 177.779 176.300 0.080 0.000 0.988 47 D CA 1.470 55.512 54.000 0.071 0.000 0.942 47 D CB -0.285 40.547 40.800 0.054 0.000 0.882 47 D HN 0.632 nan 8.370 nan 0.000 0.480 48 I N -1.800 118.839 120.570 0.114 0.000 3.345 48 I HA -0.024 4.146 4.170 0.000 0.000 0.258 48 I C 1.666 177.806 176.117 0.039 0.000 1.134 48 I CA -0.158 61.193 61.300 0.085 0.000 1.457 48 I CB -0.093 38.003 38.000 0.160 0.000 1.425 48 I HN -0.203 nan 8.210 nan 0.000 0.461 49 F N 1.856 121.794 119.950 -0.019 0.000 1.993 49 F HA -0.294 4.233 4.527 0.000 0.000 0.297 49 F C 2.622 178.396 175.800 -0.043 0.000 1.177 49 F CA 2.035 59.982 58.000 -0.087 0.000 1.182 49 F CB -0.894 37.980 39.000 -0.210 0.000 0.958 49 F HN 0.011 nan 8.300 nan 0.000 0.496 50 A N -1.532 121.401 122.820 0.187 0.000 2.310 50 A HA -0.197 4.123 4.320 0.000 0.000 0.216 50 A C 1.888 179.510 177.584 0.063 0.000 1.197 50 A CA 2.282 54.373 52.037 0.090 0.000 0.690 50 A CB -1.002 18.028 19.000 0.051 0.000 0.779 50 A HN 0.522 nan 8.150 nan 0.000 0.496 51 T N -1.725 112.866 114.554 0.062 0.000 2.964 51 T HA 0.083 4.433 4.350 0.000 0.000 0.250 51 T C 0.618 175.332 174.700 0.023 0.000 0.982 51 T CA 0.620 62.743 62.100 0.037 0.000 0.959 51 T CB 0.210 69.098 68.868 0.034 0.000 1.141 51 T HN 0.703 nan 8.240 nan 0.000 0.494 52 D N -0.009 120.400 120.400 0.014 0.000 2.460 52 D HA 0.338 4.978 4.640 0.000 0.000 0.263 52 D C 0.902 177.191 176.300 -0.019 0.000 1.209 52 D CA 0.168 54.166 54.000 -0.003 0.000 0.818 52 D CB 0.743 41.536 40.800 -0.010 0.000 1.239 52 D HN 0.462 nan 8.370 nan 0.000 0.530 53 G N 1.560 110.342 108.800 -0.031 0.000 2.650 53 G HA2 -0.195 3.765 3.960 0.000 0.000 0.686 53 G HA3 -0.195 3.765 3.960 0.000 0.000 0.686 53 G C 0.423 175.235 174.900 -0.146 0.000 1.205 53 G CA -0.212 44.879 45.100 -0.015 0.000 0.781 53 G HN -0.094 nan 8.290 nan 0.000 0.648 54 E N 0.321 120.500 120.200 -0.035 0.000 2.504 54 E HA -0.440 3.910 4.350 0.000 0.000 0.252 54 E C 2.666 179.258 176.600 -0.014 0.000 1.018 54 E CA 3.070 59.486 56.400 0.027 0.000 1.151 54 E CB -0.267 29.539 29.700 0.178 0.000 1.081 54 E HN 0.727 nan 8.360 nan 0.000 0.509 55 Q N 0.646 120.452 119.800 0.009 0.000 2.029 55 Q HA -0.226 4.114 4.340 0.000 0.000 0.209 55 Q C 2.003 177.987 176.000 -0.027 0.000 0.999 55 Q CA 2.175 57.978 55.803 0.000 0.000 0.857 55 Q CB -0.855 27.885 28.738 0.003 0.000 0.926 55 Q HN 0.292 nan 8.270 nan 0.000 0.415 56 E N 0.233 120.409 120.200 -0.039 0.000 2.058 56 E HA -0.164 4.186 4.350 0.000 0.000 0.194 56 E C 1.653 178.203 176.600 -0.083 0.000 0.997 56 E CA 1.210 57.576 56.400 -0.055 0.000 0.801 56 E CB -0.568 29.105 29.700 -0.045 0.000 0.746 56 E HN 0.398 nan 8.360 nan 0.000 0.450 57 F N 0.957 120.723 119.950 -0.308 0.000 2.069 57 F HA -0.197 4.330 4.527 0.000 0.000 0.298 57 F C 1.969 177.623 175.800 -0.244 0.000 1.113 57 F CA 1.602 59.369 58.000 -0.389 0.000 1.214 57 F CB -0.141 38.325 39.000 -0.891 0.000 0.978 57 F HN -0.054 nan 8.300 nan 0.000 0.474 58 R N 0.955 121.427 120.500 -0.047 0.000 2.159 58 R HA -0.154 4.186 4.340 0.000 0.000 0.237 58 R C 2.409 178.597 176.300 -0.186 0.000 1.131 58 R CA 1.338 57.373 56.100 -0.110 0.000 0.982 58 R CB -1.184 29.146 30.300 0.051 0.000 0.868 58 R HN 0.462 nan 8.270 nan 0.000 0.453 59 R N 1.084 121.492 120.500 -0.154 0.000 2.057 59 R HA 0.014 4.354 4.340 0.000 0.000 0.224 59 R C 2.196 178.393 176.300 -0.172 0.000 1.136 59 R CA 1.053 57.080 56.100 -0.121 0.000 0.968 59 R CB -0.596 29.657 30.300 -0.079 0.000 0.863 59 R HN 0.140 nan 8.270 nan 0.000 0.433 60 I N 2.065 122.507 120.570 -0.213 0.000 2.113 60 I HA -0.353 3.817 4.170 0.000 0.000 0.242 60 I C 2.802 178.719 176.117 -0.334 0.000 1.057 60 I CA 2.257 63.406 61.300 -0.253 0.000 1.314 60 I CB -0.591 37.255 38.000 -0.256 0.000 1.022 60 I HN 0.433 nan 8.210 nan 0.000 0.408 61 E N 1.176 121.034 120.200 -0.570 0.000 2.035 61 E HA -0.360 3.990 4.350 0.000 0.000 0.204 61 E C 2.132 178.583 176.600 -0.248 0.000 1.025 61 E CA 2.143 58.244 56.400 -0.498 0.000 0.835 61 E CB -0.212 29.083 29.700 -0.675 0.000 0.764 61 E HN 0.508 nan 8.360 nan 0.000 0.457 62 E N 0.153 120.236 120.200 -0.194 0.000 2.086 62 E HA -0.298 4.052 4.350 0.000 0.000 0.205 62 E C 1.694 178.235 176.600 -0.098 0.000 1.027 62 E CA 2.330 58.661 56.400 -0.114 0.000 0.830 62 E CB -0.132 29.514 29.700 -0.090 0.000 0.751 62 E HN 0.332 nan 8.360 nan 0.000 0.456 63 D N -0.872 119.463 120.400 -0.109 0.000 2.123 63 D HA -0.105 4.535 4.640 0.000 0.000 0.200 63 D C 1.952 178.210 176.300 -0.070 0.000 0.976 63 D CA 1.142 55.096 54.000 -0.077 0.000 0.831 63 D CB 0.100 40.857 40.800 -0.072 0.000 0.974 63 D HN 0.061 nan 8.370 nan 0.000 0.469 64 V N 0.140 119.998 119.914 -0.094 0.000 2.469 64 V HA -0.189 3.932 4.120 0.000 0.000 0.251 64 V C 2.152 178.206 176.094 -0.067 0.000 1.064 64 V CA 1.106 63.357 62.300 -0.082 0.000 1.066 64 V CB -0.212 31.549 31.823 -0.103 0.000 0.667 64 V HN 0.140 nan 8.190 nan 0.000 0.461 65 V N -0.744 119.126 119.914 -0.073 0.000 2.725 65 V HA -0.042 4.078 4.120 0.000 0.000 0.247 65 V C 2.485 178.551 176.094 -0.046 0.000 1.058 65 V CA 1.092 63.355 62.300 -0.062 0.000 1.080 65 V CB -0.556 31.228 31.823 -0.065 0.000 0.713 65 V HN 0.439 nan 8.190 nan 0.000 0.465 66 R N 0.789 121.266 120.500 -0.038 0.000 2.081 66 R HA -0.108 4.232 4.340 0.000 0.000 0.235 66 R C 2.469 178.772 176.300 0.005 0.000 1.131 66 R CA 1.474 57.566 56.100 -0.012 0.000 0.960 66 R CB -0.697 29.599 30.300 -0.006 0.000 0.856 66 R HN 0.506 nan 8.270 nan 0.000 0.436 67 A N 1.670 124.487 122.820 -0.006 0.000 1.873 67 A HA -0.187 4.133 4.320 0.000 0.000 0.218 67 A C 2.428 180.025 177.584 0.022 0.000 1.193 67 A CA 2.103 54.143 52.037 0.005 0.000 0.629 67 A CB -0.685 18.310 19.000 -0.009 0.000 0.826 67 A HN 0.412 nan 8.150 nan 0.000 0.447 68 A N -0.891 121.933 122.820 0.007 0.000 1.929 68 A HA 0.122 4.442 4.320 0.000 0.000 0.216 68 A C 2.129 179.755 177.584 0.070 0.000 1.176 68 A CA 1.158 53.214 52.037 0.031 0.000 0.628 68 A CB -0.531 18.451 19.000 -0.031 0.000 0.816 68 A HN 0.456 nan 8.150 nan 0.000 0.444 69 L N -0.908 120.324 121.223 0.015 0.000 2.187 69 L HA -0.247 4.093 4.340 0.000 0.000 0.213 69 L C 2.882 179.840 176.870 0.147 0.000 1.100 69 L CA 1.140 55.981 54.840 0.002 0.000 0.765 69 L CB -0.283 41.729 42.059 -0.080 0.000 0.904 69 L HN 0.506 nan 8.230 nan 0.000 0.437 70 A N -0.554 122.329 122.820 0.104 0.000 1.901 70 A HA -0.070 4.250 4.320 0.000 0.000 0.210 70 A C 1.184 178.820 177.584 0.088 0.000 1.208 70 A CA 1.149 53.247 52.037 0.101 0.000 0.644 70 A CB 0.080 19.118 19.000 0.064 0.000 0.863 70 A HN 0.539 nan 8.150 nan 0.000 0.454 71 D N -1.474 118.976 120.400 0.083 0.000 2.819 71 D HA 0.133 4.773 4.640 0.000 0.000 0.326 71 D C -0.545 175.819 176.300 0.107 0.000 1.408 71 D CA -0.352 53.692 54.000 0.073 0.000 0.811 71 D CB -0.533 40.295 40.800 0.047 0.000 1.148 71 D HN 0.378 nan 8.370 nan 0.000 0.457 72 H N 1.110 120.196 119.070 0.027 0.000 2.488 72 H HA 0.258 4.814 4.556 0.000 0.000 0.322 72 H C -0.315 175.033 175.328 0.033 0.000 1.078 72 H CA -0.234 55.826 56.048 0.021 0.000 1.260 72 H CB 1.219 30.988 29.762 0.012 0.000 1.425 72 H HN -0.152 nan 8.280 nan 0.000 0.471 73 D N 3.818 123.949 120.400 -0.447 0.000 2.587 73 D HA 0.183 4.823 4.640 0.000 0.000 0.233 73 D C 0.852 176.910 176.300 -0.403 0.000 1.213 73 D CA 0.237 54.047 54.000 -0.317 0.000 0.827 73 D CB 0.801 41.509 40.800 -0.152 0.000 1.006 73 D HN 0.784 nan 8.370 nan 0.000 0.490 74 G N -0.442 107.921 108.800 -0.728 0.000 3.364 74 G HA2 0.475 4.435 3.960 0.000 0.000 0.191 74 G HA3 0.475 4.435 3.960 0.000 0.000 0.191 74 G C -0.615 174.276 174.900 -0.015 0.000 1.352 74 G CA -0.112 44.768 45.100 -0.367 0.000 0.758 74 G HN 0.072 nan 8.290 nan 0.000 0.730 75 V N 0.602 120.646 119.914 0.217 0.000 2.656 75 V HA 0.626 4.746 4.120 0.000 0.000 0.307 75 V C -1.249 174.978 176.094 0.223 0.000 1.051 75 V CA -0.579 61.823 62.300 0.171 0.000 0.893 75 V CB 1.774 33.658 31.823 0.103 0.000 0.999 75 V HN 0.529 nan 8.190 nan 0.000 0.426 76 L N 3.652 124.958 121.223 0.138 0.000 2.325 76 L HA 0.694 5.034 4.340 0.000 0.000 0.281 76 L C -0.077 176.804 176.870 0.018 0.000 1.004 76 L CA 0.370 55.247 54.840 0.062 0.000 0.823 76 L CB 2.013 44.114 42.059 0.071 0.000 1.236 76 L HN 0.651 nan 8.230 nan 0.000 0.415 77 S N 5.372 121.069 115.700 -0.005 0.000 2.429 77 S HA 0.583 5.053 4.470 0.000 0.000 0.302 77 S C -0.496 174.107 174.600 0.004 0.000 1.115 77 S CA -0.425 57.777 58.200 0.002 0.000 1.095 77 S CB 0.973 64.174 63.200 0.002 0.000 0.987 77 S HN 0.482 nan 8.310 nan 0.000 0.474 78 L N 3.309 124.543 121.223 0.019 0.000 2.326 78 L HA 0.470 4.811 4.340 0.000 0.000 0.278 78 L C 1.096 178.005 176.870 0.064 0.000 1.092 78 L CA 0.280 55.142 54.840 0.035 0.000 0.810 78 L CB 0.457 42.549 42.059 0.055 0.000 1.153 78 L HN 0.757 nan 8.230 nan 0.000 0.439 79 G N 2.323 111.167 108.800 0.074 0.000 2.432 79 G HA2 0.274 4.235 3.960 0.000 0.000 0.239 79 G HA3 0.274 4.235 3.960 0.000 0.000 0.239 79 G C 0.988 175.976 174.900 0.146 0.000 1.291 79 G CA 0.067 45.236 45.100 0.116 0.000 0.863 79 G HN 0.951 nan 8.290 nan 0.000 0.560 80 G N 1.048 109.936 108.800 0.147 0.000 2.448 80 G HA2 0.052 4.012 3.960 0.000 0.000 0.219 80 G HA3 0.052 4.012 3.960 0.000 0.000 0.219 80 G C 1.328 176.346 174.900 0.198 0.000 1.127 80 G CA 1.166 46.370 45.100 0.172 0.000 0.766 80 G HN 1.017 nan 8.290 nan 0.000 0.552 81 G N -0.336 108.562 108.800 0.164 0.000 3.277 81 G HA2 0.393 4.353 3.960 0.000 0.000 0.243 81 G HA3 0.393 4.353 3.960 0.000 0.000 0.243 81 G C 1.563 176.526 174.900 0.106 0.000 1.107 81 G CA 1.022 46.192 45.100 0.116 0.000 0.771 81 G HN 0.470 nan 8.290 nan 0.000 0.544 82 A N 0.924 123.821 122.820 0.128 0.000 2.032 82 A HA -0.062 4.258 4.320 0.000 0.000 0.221 82 A C 2.431 180.034 177.584 0.032 0.000 1.165 82 A CA 2.036 54.120 52.037 0.078 0.000 0.645 82 A CB -0.509 18.528 19.000 0.062 0.000 0.807 82 A HN 0.960 nan 8.150 nan 0.000 0.453 83 V N -1.889 118.035 119.914 0.017 0.000 3.510 83 V HA -0.041 4.079 4.120 0.000 0.000 0.270 83 V C 2.028 178.070 176.094 -0.088 0.000 1.201 83 V CA 1.831 64.105 62.300 -0.044 0.000 1.166 83 V CB -1.737 30.024 31.823 -0.102 0.000 0.825 83 V HN 0.681 nan 8.190 nan 0.000 0.484 84 T N -1.790 112.725 114.554 -0.065 0.000 2.812 84 T HA -0.067 4.283 4.350 0.000 0.000 0.264 84 T C 1.312 176.000 174.700 -0.021 0.000 1.042 84 T CA 1.284 63.356 62.100 -0.047 0.000 1.140 84 T CB -0.469 68.387 68.868 -0.019 0.000 0.870 84 T HN 0.587 nan 8.240 nan 0.000 0.445 85 S N 2.886 118.584 115.700 -0.003 0.000 2.560 85 S HA 0.177 4.647 4.470 0.000 0.000 0.284 85 S C -0.887 173.703 174.600 -0.017 0.000 1.327 85 S CA -1.146 57.050 58.200 -0.007 0.000 1.055 85 S CB 0.968 64.162 63.200 -0.010 0.000 0.868 85 S HN 0.310 nan 8.310 nan 0.000 0.506 86 P HA -0.058 nan 4.420 nan 0.000 0.213 86 P C 1.584 178.876 177.300 -0.015 0.000 1.170 86 P CA 1.866 64.956 63.100 -0.016 0.000 0.898 86 P CB -0.575 31.117 31.700 -0.014 0.000 0.787 87 G N 0.028 108.818 108.800 -0.016 0.000 2.442 87 G HA2 -0.213 3.747 3.960 0.000 0.000 0.219 87 G HA3 -0.213 3.747 3.960 0.000 0.000 0.219 87 G C 1.800 176.692 174.900 -0.012 0.000 1.141 87 G CA 0.805 45.896 45.100 -0.015 0.000 0.763 87 G HN 0.202 nan 8.290 nan 0.000 0.554 88 V N 0.370 120.273 119.914 -0.018 0.000 2.427 88 V HA -0.092 4.028 4.120 0.000 0.000 0.248 88 V C 2.867 178.957 176.094 -0.007 0.000 1.051 88 V CA 1.622 63.912 62.300 -0.017 0.000 1.048 88 V CB -0.352 31.460 31.823 -0.018 0.000 0.666 88 V HN 0.317 nan 8.190 nan 0.000 0.456 89 R N -0.183 120.312 120.500 -0.008 0.000 2.189 89 R HA 0.014 4.355 4.340 0.000 0.000 0.218 89 R C 2.312 178.617 176.300 0.008 0.000 1.074 89 R CA 1.149 57.247 56.100 -0.004 0.000 0.991 89 R CB -0.342 29.948 30.300 -0.016 0.000 0.883 89 R HN 0.533 nan 8.270 nan 0.000 0.457 90 A N 1.019 123.844 122.820 0.008 0.000 1.929 90 A HA 0.006 4.326 4.320 0.000 0.000 0.216 90 A C 2.261 179.867 177.584 0.036 0.000 1.176 90 A CA 1.394 53.441 52.037 0.016 0.000 0.628 90 A CB -0.272 18.735 19.000 0.011 0.000 0.816 90 A HN 0.331 nan 8.150 nan 0.000 0.444 91 A N -0.429 122.413 122.820 0.036 0.000 2.016 91 A HA 0.164 4.484 4.320 0.000 0.000 0.217 91 A C 1.852 179.509 177.584 0.122 0.000 1.162 91 A CA 0.943 53.019 52.037 0.064 0.000 0.662 91 A CB -0.464 18.556 19.000 0.034 0.000 0.812 91 A HN 0.427 nan 8.150 nan 0.000 0.450 92 L N -0.021 121.249 121.223 0.078 0.000 2.610 92 L HA 0.082 4.422 4.340 0.000 0.000 0.232 92 L C 1.252 178.231 176.870 0.182 0.000 1.149 92 L CA 0.045 54.951 54.840 0.110 0.000 0.872 92 L CB -0.323 41.760 42.059 0.039 0.000 0.992 92 L HN 0.348 nan 8.230 nan 0.000 0.447 93 A N 0.160 123.062 122.820 0.137 0.000 2.410 93 A HA 0.500 4.821 4.320 0.000 0.000 0.292 93 A C 1.188 178.819 177.584 0.078 0.000 1.232 93 A CA 0.569 52.657 52.037 0.085 0.000 0.893 93 A CB -0.255 18.776 19.000 0.052 0.000 1.131 93 A HN 0.478 nan 8.150 nan 0.000 0.530 94 G N 1.657 110.492 108.800 0.059 0.000 2.428 94 G HA2 -0.153 3.807 3.960 0.000 0.000 0.199 94 G HA3 -0.153 3.807 3.960 0.000 0.000 0.199 94 G C 0.365 175.223 174.900 -0.070 0.000 1.005 94 G CA 0.023 45.108 45.100 -0.026 0.000 0.671 94 G HN 0.826 nan 8.290 nan 0.000 0.485 95 H N 1.037 120.118 119.070 0.019 0.000 2.730 95 H HA 0.374 4.931 4.556 0.000 0.000 0.376 95 H C 0.014 175.358 175.328 0.028 0.000 1.299 95 H CA 1.157 57.219 56.048 0.024 0.000 1.447 95 H CB 0.505 30.284 29.762 0.029 0.000 1.493 95 H HN 0.120 nan 8.280 nan 0.000 0.619 96 T N 2.396 117.067 114.554 0.195 0.000 2.727 96 T HA 0.242 4.592 4.350 0.000 0.000 0.298 96 T C 0.014 174.782 174.700 0.113 0.000 0.942 96 T CA -0.528 61.643 62.100 0.118 0.000 0.997 96 T CB 0.125 69.046 68.868 0.090 0.000 0.917 96 T HN 0.178 nan 8.240 nan 0.000 0.487 97 V N 5.359 125.333 119.914 0.100 0.000 2.313 97 V HA 0.292 4.412 4.120 0.000 0.000 0.278 97 V C 0.028 176.179 176.094 0.095 0.000 1.017 97 V CA -0.747 61.607 62.300 0.090 0.000 0.823 97 V CB 1.523 33.398 31.823 0.085 0.000 1.010 97 V HN 0.667 nan 8.190 nan 0.000 0.443 98 V N 6.077 126.043 119.914 0.086 0.000 2.385 98 V HA 0.272 4.392 4.120 0.000 0.000 0.269 98 V C -0.472 175.688 176.094 0.110 0.000 1.043 98 V CA -0.614 61.739 62.300 0.088 0.000 0.906 98 V CB 0.968 32.825 31.823 0.057 0.000 0.995 98 V HN 0.736 nan 8.190 nan 0.000 0.467 99 Y N 6.465 126.753 120.300 -0.020 0.000 2.335 99 Y HA 0.577 5.127 4.550 0.000 0.000 0.339 99 Y C -0.368 175.481 175.900 -0.085 0.000 0.987 99 Y CA -1.592 56.468 58.100 -0.066 0.000 1.140 99 Y CB 1.124 39.576 38.460 -0.014 0.000 1.173 99 Y HN 0.539 nan 8.280 nan 0.000 0.486 100 L N 7.431 128.489 121.223 -0.274 0.000 2.268 100 L HA 0.323 4.663 4.340 0.000 0.000 0.289 100 L C -0.178 176.331 176.870 -0.602 0.000 1.064 100 L CA -0.364 54.256 54.840 -0.366 0.000 0.824 100 L CB 0.363 42.301 42.059 -0.201 0.000 1.202 100 L HN 0.601 nan 8.230 nan 0.000 0.433 101 E N 3.767 123.575 120.200 -0.654 0.000 2.283 101 E HA 0.525 4.875 4.350 0.000 0.000 0.278 101 E C -0.800 175.647 176.600 -0.255 0.000 1.027 101 E CA -0.692 55.358 56.400 -0.582 0.000 0.843 101 E CB 2.255 31.668 29.700 -0.478 0.000 1.062 101 E HN 0.223 nan 8.360 nan 0.000 0.401 102 I N 1.809 122.297 120.570 -0.135 0.000 2.619 102 I HA 0.115 4.285 4.170 0.000 0.000 0.292 102 I C -0.262 175.872 176.117 0.028 0.000 1.100 102 I CA -0.666 60.607 61.300 -0.046 0.000 1.043 102 I CB 2.029 40.023 38.000 -0.011 0.000 1.239 102 I HN 0.694 nan 8.210 nan 0.000 0.420 103 S N 5.399 121.110 115.700 0.018 0.000 2.608 103 S HA 0.566 5.036 4.470 0.000 0.000 0.261 103 S C 1.135 175.763 174.600 0.047 0.000 1.314 103 S CA 0.119 58.344 58.200 0.042 0.000 0.992 103 S CB 1.142 64.345 63.200 0.005 0.000 0.935 103 S HN 0.840 nan 8.310 nan 0.000 0.564 104 A N 0.882 123.737 122.820 0.058 0.000 2.016 104 A HA 0.357 4.678 4.320 0.000 0.000 0.217 104 A C 2.281 179.729 177.584 -0.227 0.000 1.162 104 A CA 1.115 53.157 52.037 0.009 0.000 0.662 104 A CB -1.472 17.621 19.000 0.155 0.000 0.812 104 A HN 1.240 nan 8.150 nan 0.000 0.450 105 A N 0.037 122.784 122.820 -0.122 0.000 1.877 105 A HA -0.136 4.184 4.320 0.000 0.000 0.216 105 A C 2.005 179.481 177.584 -0.179 0.000 1.186 105 A CA 2.081 54.033 52.037 -0.143 0.000 0.620 105 A CB -0.414 18.539 19.000 -0.079 0.000 0.822 105 A HN 0.464 nan 8.150 nan 0.000 0.443 106 E N -0.059 120.059 120.200 -0.137 0.000 2.072 106 E HA 0.016 4.366 4.350 0.000 0.000 0.190 106 E C 2.010 178.521 176.600 -0.148 0.000 0.982 106 E CA 1.331 57.665 56.400 -0.111 0.000 0.803 106 E CB -0.849 28.811 29.700 -0.068 0.000 0.755 106 E HN 0.379 nan 8.360 nan 0.000 0.453 107 G N 0.140 108.823 108.800 -0.194 0.000 2.442 107 G HA2 -0.232 3.728 3.960 0.000 0.000 0.219 107 G HA3 -0.232 3.728 3.960 0.000 0.000 0.219 107 G C 1.650 176.253 174.900 -0.494 0.000 1.141 107 G CA 1.139 46.114 45.100 -0.210 0.000 0.763 107 G HN 0.271 nan 8.290 nan 0.000 0.554 108 V N 0.068 119.529 119.914 -0.755 0.000 2.667 108 V HA -0.045 4.075 4.120 0.000 0.000 0.252 108 V C 2.839 178.799 176.094 -0.224 0.000 1.065 108 V CA 1.730 63.724 62.300 -0.511 0.000 1.083 108 V CB -0.315 31.259 31.823 -0.415 0.000 0.692 108 V HN 0.207 nan 8.190 nan 0.000 0.468 109 R N -0.054 120.339 120.500 -0.179 0.000 2.100 109 R HA 0.082 4.422 4.340 0.000 0.000 0.220 109 R C 2.438 178.696 176.300 -0.070 0.000 1.091 109 R CA 0.861 56.899 56.100 -0.104 0.000 0.986 109 R CB -0.271 29.978 30.300 -0.085 0.000 0.888 109 R HN 0.402 nan 8.270 nan 0.000 0.444 110 R N -0.537 119.926 120.500 -0.062 0.000 2.148 110 R HA -0.065 4.275 4.340 0.000 0.000 0.227 110 R C 1.830 178.123 176.300 -0.011 0.000 1.103 110 R CA 1.750 57.833 56.100 -0.028 0.000 0.983 110 R CB -0.292 30.000 30.300 -0.015 0.000 0.874 110 R HN 0.357 nan 8.270 nan 0.000 0.451 111 T N -2.511 112.039 114.554 -0.007 0.000 3.067 111 T HA 0.128 4.478 4.350 0.000 0.000 0.261 111 T C 1.684 176.386 174.700 0.003 0.000 1.110 111 T CA 0.335 62.445 62.100 0.017 0.000 1.113 111 T CB -0.204 68.704 68.868 0.068 0.000 0.917 111 T HN 0.318 nan 8.240 nan 0.000 0.499 112 G N 2.353 111.143 108.800 -0.017 0.000 2.808 112 G HA2 0.046 4.006 3.960 0.000 0.000 0.470 112 G HA3 0.046 4.006 3.960 0.000 0.000 0.470 112 G C 0.876 175.772 174.900 -0.007 0.000 1.041 112 G CA 0.928 46.018 45.100 -0.016 0.000 0.839 112 G HN 1.864 nan 8.290 nan 0.000 0.825 113 G N -1.970 106.826 108.800 -0.006 0.000 2.846 113 G HA2 0.216 4.177 3.960 0.000 0.000 0.660 113 G HA3 0.216 4.177 3.960 0.000 0.000 0.660 113 G C 0.103 175.000 174.900 -0.006 0.000 1.464 113 G CA 0.439 45.536 45.100 -0.004 0.000 0.891 113 G HN 2.515 nan 8.290 nan 0.000 0.552 125 R N 1.016 121.524 120.500 0.014 0.000 2.154 125 R HA -0.130 4.210 4.340 0.000 0.000 0.248 125 R C 1.744 178.079 176.300 0.058 0.000 1.155 125 R CA 2.022 58.140 56.100 0.031 0.000 0.979 125 R CB -0.233 30.080 30.300 0.022 0.000 0.869 125 R HN 0.227 nan 8.270 nan 0.000 0.452 126 A N 0.105 122.943 122.820 0.031 0.000 2.119 126 A HA -0.104 4.216 4.320 0.000 0.000 0.217 126 A C 1.911 179.544 177.584 0.081 0.000 1.153 126 A CA 1.005 53.061 52.037 0.031 0.000 0.692 126 A CB -0.304 18.678 19.000 -0.030 0.000 0.799 126 A HN 0.524 nan 8.150 nan 0.000 0.458 127 E N -0.026 120.209 120.200 0.059 0.000 2.076 127 E HA -0.152 4.198 4.350 0.000 0.000 0.190 127 E C 1.708 178.347 176.600 0.066 0.000 0.979 127 E CA 0.986 57.419 56.400 0.056 0.000 0.807 127 E CB -0.020 29.698 29.700 0.031 0.000 0.761 127 E HN 0.408 nan 8.360 nan 0.000 0.454 128 K N -0.252 120.187 120.400 0.064 0.000 2.209 128 K HA -0.165 4.156 4.320 0.000 0.000 0.204 128 K C 1.777 178.433 176.600 0.093 0.000 1.048 128 K CA 0.941 57.262 56.287 0.056 0.000 0.940 128 K CB -0.354 32.170 32.500 0.041 0.000 0.729 128 K HN 0.193 nan 8.250 nan 0.000 0.451 129 Y N 0.779 121.080 120.300 0.002 0.000 2.263 129 Y HA -0.114 4.436 4.550 0.000 0.000 0.292 129 Y C 1.613 177.525 175.900 0.019 0.000 1.130 129 Y CA 1.327 59.434 58.100 0.012 0.000 1.179 129 Y CB 0.170 38.636 38.460 0.010 0.000 0.998 129 Y HN -0.055 nan 8.280 nan 0.000 0.532 130 R N -0.169 120.460 120.500 0.215 0.000 2.127 130 R HA -0.154 4.186 4.340 0.000 0.000 0.238 130 R C 2.419 178.753 176.300 0.057 0.000 1.134 130 R CA 1.188 57.371 56.100 0.139 0.000 0.975 130 R CB -0.603 29.758 30.300 0.103 0.000 0.865 130 R HN 0.357 nan 8.270 nan 0.000 0.447 131 A N 0.998 123.836 122.820 0.030 0.000 1.929 131 A HA -0.089 4.231 4.320 0.000 0.000 0.216 131 A C 2.028 179.592 177.584 -0.034 0.000 1.176 131 A CA 0.835 52.872 52.037 -0.001 0.000 0.628 131 A CB -0.263 18.736 19.000 -0.003 0.000 0.816 131 A HN 0.169 nan 8.150 nan 0.000 0.444 132 L N -0.898 120.281 121.223 -0.072 0.000 2.072 132 L HA -0.033 4.307 4.340 0.000 0.000 0.205 132 L C 2.463 179.269 176.870 -0.106 0.000 1.079 132 L CA 1.932 56.699 54.840 -0.122 0.000 0.752 132 L CB -0.573 41.340 42.059 -0.243 0.000 0.906 132 L HN 0.502 nan 8.230 nan 0.000 0.436 133 M N -1.258 118.281 119.600 -0.102 0.000 2.091 133 M HA -0.225 4.255 4.480 0.000 0.000 0.259 133 M C 2.168 178.473 176.300 0.008 0.000 1.076 133 M CA 2.242 57.537 55.300 -0.010 0.000 1.111 133 M CB -0.277 32.367 32.600 0.074 0.000 1.291 133 M HN 0.296 nan 8.290 nan 0.000 0.417 134 A N -0.300 122.525 122.820 0.009 0.000 2.076 134 A HA -0.206 4.114 4.320 0.000 0.000 0.220 134 A C 2.081 179.649 177.584 -0.028 0.000 1.160 134 A CA 1.719 53.758 52.037 0.003 0.000 0.653 134 A CB -0.704 18.300 19.000 0.007 0.000 0.801 134 A HN 0.541 nan 8.150 nan 0.000 0.455 135 K N -1.304 119.065 120.400 -0.051 0.000 2.365 135 K HA 0.042 4.362 4.320 0.000 0.000 0.197 135 K C 1.783 178.298 176.600 -0.141 0.000 1.042 135 K CA 0.538 56.779 56.287 -0.078 0.000 0.987 135 K CB 0.071 32.529 32.500 -0.070 0.000 0.779 135 K HN 0.482 nan 8.250 nan 0.000 0.484 136 R N -1.568 118.823 120.500 -0.181 0.000 2.493 136 R HA 0.206 4.546 4.340 0.000 0.000 0.177 136 R C 2.182 178.245 176.300 -0.395 0.000 0.861 136 R CA 0.635 56.489 56.100 -0.411 0.000 1.083 136 R CB -0.295 29.743 30.300 -0.437 0.000 1.328 136 R HN -0.025 nan 8.270 nan 0.000 0.615 137 A N 2.753 125.543 122.820 -0.050 0.000 1.929 137 A HA -0.179 4.141 4.320 0.000 0.000 0.221 137 A C -0.646 176.896 177.584 -0.070 0.000 1.211 137 A CA 1.955 54.067 52.037 0.126 0.000 0.657 137 A CB -1.471 17.642 19.000 0.188 0.000 0.827 137 A HN 0.240 nan 8.150 nan 0.000 0.462 138 P HA 0.103 nan 4.420 nan 0.000 0.245 138 P C 1.232 178.440 177.300 -0.154 0.000 1.203 138 P CA 0.202 63.243 63.100 -0.098 0.000 0.792 138 P CB -0.017 31.650 31.700 -0.055 0.000 0.997 139 L N -2.005 119.079 121.223 -0.232 0.000 2.191 139 L HA -0.185 4.155 4.340 0.000 0.000 0.212 139 L C 2.082 178.790 176.870 -0.271 0.000 1.103 139 L CA 1.546 56.225 54.840 -0.269 0.000 0.769 139 L CB -0.914 40.930 42.059 -0.358 0.000 0.908 139 L HN 0.007 nan 8.230 nan 0.000 0.438 140 Y N 0.098 120.205 120.300 -0.321 0.000 2.263 140 Y HA -0.096 4.454 4.550 0.000 0.000 0.292 140 Y C 2.714 178.246 175.900 -0.613 0.000 1.130 140 Y CA 0.770 58.547 58.100 -0.539 0.000 1.179 140 Y CB -0.397 37.510 38.460 -0.922 0.000 0.998 140 Y HN 0.037 nan 8.280 nan 0.000 0.532 141 R N -0.351 119.916 120.500 -0.389 0.000 2.148 141 R HA -0.073 4.267 4.340 0.000 0.000 0.227 141 R C 2.194 178.443 176.300 -0.086 0.000 1.103 141 R CA 0.772 56.752 56.100 -0.199 0.000 0.983 141 R CB -0.148 30.095 30.300 -0.095 0.000 0.874 141 R HN 0.264 nan 8.270 nan 0.000 0.451 142 R N 0.429 120.873 120.500 -0.093 0.000 2.148 142 R HA -0.054 4.287 4.340 0.000 0.000 0.223 142 R C 2.085 178.367 176.300 -0.029 0.000 1.088 142 R CA 1.427 57.495 56.100 -0.052 0.000 0.985 142 R CB 0.194 30.460 30.300 -0.057 0.000 0.880 142 R HN 0.224 nan 8.270 nan 0.000 0.451 143 V N -3.309 116.590 119.914 -0.025 0.000 3.523 143 V HA 0.382 4.502 4.120 0.000 0.000 0.255 143 V C 0.936 177.051 176.094 0.036 0.000 1.226 143 V CA -0.014 62.293 62.300 0.011 0.000 1.092 143 V CB -0.164 31.670 31.823 0.019 0.000 0.817 143 V HN 0.052 nan 8.190 nan 0.000 0.458 144 A N 2.273 125.112 122.820 0.031 0.000 2.608 144 A HA 0.209 4.529 4.320 0.000 0.000 0.239 144 A C 1.276 178.904 177.584 0.072 0.000 1.018 144 A CA 1.288 53.368 52.037 0.071 0.000 0.766 144 A CB -0.264 18.789 19.000 0.088 0.000 0.928 144 A HN 1.128 nan 8.150 nan 0.000 0.512 145 T N 0.183 114.788 114.554 0.084 0.000 3.134 145 T HA 0.537 4.887 4.350 0.000 0.000 0.260 145 T C 0.155 174.907 174.700 0.087 0.000 1.027 145 T CA 0.253 62.399 62.100 0.076 0.000 0.913 145 T CB -0.303 68.607 68.868 0.070 0.000 1.046 145 T HN 0.777 nan 8.240 nan 0.000 0.553 146 M N 0.959 120.626 119.600 0.111 0.000 2.415 146 M HA 0.374 4.854 4.480 0.000 0.000 0.292 146 M C -2.131 174.251 176.300 0.137 0.000 1.107 146 M CA -0.385 54.984 55.300 0.115 0.000 0.927 146 M CB 2.321 34.983 32.600 0.104 0.000 1.808 146 M HN 0.047 nan 8.290 nan 0.000 0.509 147 R N 2.361 122.936 120.500 0.125 0.000 2.534 147 R HA 0.786 5.126 4.340 0.000 0.000 0.301 147 R C -1.392 174.894 176.300 -0.023 0.000 0.961 147 R CA -0.739 55.412 56.100 0.086 0.000 0.871 147 R CB 2.515 32.887 30.300 0.121 0.000 1.170 147 R HN 0.431 nan 8.270 nan 0.000 0.446 148 V N 2.238 122.063 119.914 -0.149 0.000 2.448 148 V HA 0.152 4.272 4.120 0.000 0.000 0.295 148 V C -0.463 175.455 176.094 -0.293 0.000 1.025 148 V CA -0.815 61.306 62.300 -0.297 0.000 0.859 148 V CB 1.748 33.395 31.823 -0.294 0.000 0.988 148 V HN 0.674 nan 8.190 nan 0.000 0.431 149 D N 2.998 123.236 120.400 -0.270 0.000 2.277 149 D HA 0.273 4.913 4.640 0.000 0.000 0.249 149 D C 1.018 177.202 176.300 -0.194 0.000 1.134 149 D CA 0.093 53.969 54.000 -0.207 0.000 0.863 149 D CB 1.807 42.528 40.800 -0.131 0.000 1.143 149 D HN 0.696 nan 8.370 nan 0.000 0.458 150 T N 0.469 114.920 114.554 -0.172 0.000 3.134 150 T HA 0.113 4.463 4.350 0.000 0.000 0.260 150 T C 1.060 175.705 174.700 -0.092 0.000 1.027 150 T CA -0.370 61.651 62.100 -0.132 0.000 0.913 150 T CB -0.192 68.602 68.868 -0.123 0.000 1.046 150 T HN 0.236 nan 8.240 nan 0.000 0.553 151 N N 2.427 121.079 118.700 -0.081 0.000 2.120 151 N HA -0.037 4.704 4.740 0.000 0.000 0.188 151 N C 1.691 177.172 175.510 -0.048 0.000 1.024 151 N CA 1.082 54.098 53.050 -0.057 0.000 0.852 151 N CB -0.023 38.436 38.487 -0.047 0.000 1.003 151 N HN 0.462 nan 8.380 nan 0.000 0.424 152 R N 0.554 121.026 120.500 -0.047 0.000 2.334 152 R HA 0.210 4.550 4.340 0.000 0.000 0.212 152 R C 0.311 176.592 176.300 -0.032 0.000 0.897 152 R CA -0.045 56.035 56.100 -0.034 0.000 1.056 152 R CB 0.556 30.841 30.300 -0.026 0.000 1.046 152 R HN 0.187 nan 8.270 nan 0.000 0.513 153 R N 1.937 122.411 120.500 -0.042 0.000 2.536 153 R HA 0.246 4.586 4.340 0.000 0.000 0.279 153 R C 0.229 176.510 176.300 -0.032 0.000 1.001 153 R CA -0.518 55.561 56.100 -0.035 0.000 1.027 153 R CB 0.822 31.094 30.300 -0.047 0.000 1.096 153 R HN 0.155 nan 8.270 nan 0.000 0.502 154 N N 2.288 120.975 118.700 -0.021 0.000 2.434 154 N HA 0.145 4.886 4.740 0.000 0.000 0.266 154 N C -2.195 173.305 175.510 -0.017 0.000 1.223 154 N CA -1.514 51.525 53.050 -0.018 0.000 0.972 154 N CB 0.674 39.154 38.487 -0.012 0.000 1.207 154 N HN 0.131 nan 8.380 nan 0.000 0.525 155 P HA -0.129 nan 4.420 nan 0.000 0.215 155 P C 1.574 178.870 177.300 -0.006 0.000 1.157 155 P CA 1.615 64.707 63.100 -0.013 0.000 0.868 155 P CB -0.249 31.445 31.700 -0.010 0.000 0.788 156 G N 0.495 109.294 108.800 -0.001 0.000 2.553 156 G HA2 -0.360 3.600 3.960 0.000 0.000 0.218 156 G HA3 -0.360 3.600 3.960 0.000 0.000 0.218 156 G C 1.727 176.633 174.900 0.010 0.000 1.195 156 G CA 1.539 46.642 45.100 0.005 0.000 0.779 156 G HN 0.364 nan 8.290 nan 0.000 0.577 157 A N -0.311 122.514 122.820 0.008 0.000 1.986 157 A HA 0.008 4.328 4.320 0.000 0.000 0.220 157 A C 2.611 180.208 177.584 0.022 0.000 1.171 157 A CA 2.144 54.191 52.037 0.018 0.000 0.640 157 A CB -0.562 18.444 19.000 0.010 0.000 0.811 157 A HN 0.362 nan 8.150 nan 0.000 0.451 158 V N -0.666 119.243 119.914 -0.008 0.000 2.453 158 V HA -0.191 3.929 4.120 0.000 0.000 0.247 158 V C 2.544 178.645 176.094 0.011 0.000 1.048 158 V CA 1.727 64.008 62.300 -0.031 0.000 1.049 158 V CB -0.653 31.134 31.823 -0.060 0.000 0.672 158 V HN 0.385 nan 8.190 nan 0.000 0.457 159 V N 0.423 120.347 119.914 0.017 0.000 2.255 159 V HA -0.284 3.836 4.120 0.000 0.000 0.247 159 V C 2.583 178.706 176.094 0.049 0.000 1.051 159 V CA 2.268 64.585 62.300 0.028 0.000 1.018 159 V CB -0.816 31.019 31.823 0.019 0.000 0.641 159 V HN 0.498 nan 8.190 nan 0.000 0.445 160 R N -0.759 119.771 120.500 0.050 0.000 2.115 160 R HA -0.157 4.183 4.340 0.000 0.000 0.230 160 R C 2.289 178.642 176.300 0.089 0.000 1.111 160 R CA 1.647 57.779 56.100 0.053 0.000 0.976 160 R CB -0.606 29.717 30.300 0.039 0.000 0.870 160 R HN 0.734 nan 8.270 nan 0.000 0.445 161 H N 0.907 119.974 119.070 -0.004 0.000 2.387 161 H HA -0.032 4.524 4.556 0.000 0.000 0.299 161 H C 1.961 177.289 175.328 -0.001 0.000 1.090 161 H CA 1.530 57.576 56.048 -0.004 0.000 1.332 161 H CB 0.097 29.854 29.762 -0.008 0.000 1.386 161 H HN 0.090 nan 8.280 nan 0.000 0.516 162 I N 0.183 120.884 120.570 0.219 0.000 2.315 162 I HA -0.228 3.943 4.170 0.000 0.000 0.248 162 I C 1.982 178.149 176.117 0.084 0.000 1.117 162 I CA 0.824 62.221 61.300 0.163 0.000 1.404 162 I CB -0.039 38.016 38.000 0.091 0.000 1.071 162 I HN 0.350 nan 8.210 nan 0.000 0.419 163 L N -0.481 120.777 121.223 0.057 0.000 2.127 163 L HA -0.063 4.277 4.340 0.000 0.000 0.203 163 L C 2.615 179.492 176.870 0.012 0.000 1.080 163 L CA 0.710 55.569 54.840 0.031 0.000 0.768 163 L CB -0.338 41.735 42.059 0.024 0.000 0.924 163 L HN 0.087 nan 8.230 nan 0.000 0.444 164 S N 0.120 115.818 115.700 -0.003 0.000 2.419 164 S HA -0.137 4.334 4.470 0.000 0.000 0.235 164 S C 1.777 176.345 174.600 -0.052 0.000 1.019 164 S CA 1.039 59.217 58.200 -0.037 0.000 0.982 164 S CB -0.252 62.905 63.200 -0.071 0.000 0.789 164 S HN 0.391 nan 8.310 nan 0.000 0.490 165 R N 0.227 120.697 120.500 -0.050 0.000 2.313 165 R HA 0.286 4.626 4.340 0.000 0.000 0.199 165 R C 0.795 177.097 176.300 0.003 0.000 0.958 165 R CA 0.078 56.160 56.100 -0.030 0.000 1.047 165 R CB -0.342 29.938 30.300 -0.032 0.000 0.955 165 R HN 0.371 nan 8.270 nan 0.000 0.481 166 L N 0.000 121.230 121.223 0.011 0.000 2.949 166 L HA 0.000 4.340 4.340 0.000 0.000 0.249 166 L CA 0.000 54.852 54.840 0.019 0.000 0.813 166 L CB 0.000 42.076 42.059 0.028 0.000 0.961 166 L HN 0.000 nan 8.230 nan 0.000 0.502