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 3l3s_1_D DATA FIRST_RESID 9 DATA SEQUENCE LLGEVLSEGV LTLTLGRAPA HPLSRAXIAA LHDALRRAXG DDHVHVLVIH DATA SEQUENCE GPGRIFCAGH DLKEIXXXXX XXXEGRAFVT DLFEACSALX LDLAHCPKPT DATA SEQUENCE IALVEGIATA AGLQLXAACD LAYASPAARF CLPGVQNGGF XTTPAVAVSR DATA SEQUENCE VIGRRAVTEX ALTGATYDAD WALAAGLINR ILPEAALATH VADLAGALAA DATA SEQUENCE RNQAPLRRGL ETLNRHLELP LEQAYALATP VXVEHFXDPG 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 9 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 176.867 176.870 -0.006 0.000 1.165 9 L CA 0.000 54.843 54.840 0.005 0.000 0.813 9 L CB 0.000 42.064 42.059 0.008 0.000 0.961 10 L N 1.406 122.624 121.223 -0.009 0.000 2.614 10 L HA 0.549 4.889 4.340 0.000 0.000 0.264 10 L C -0.288 176.575 176.870 -0.013 0.000 0.940 10 L CA -0.303 54.525 54.840 -0.021 0.000 0.903 10 L CB 2.052 44.102 42.059 -0.015 0.000 1.306 10 L HN 0.748 nan 8.230 nan 0.000 0.410 11 G N 2.720 111.509 108.800 -0.018 0.000 2.333 11 G HA2 0.458 4.418 3.960 0.000 0.000 0.290 11 G HA3 0.458 4.418 3.960 0.000 0.000 0.290 11 G C -0.432 174.469 174.900 0.002 0.000 1.150 11 G CA -0.214 44.883 45.100 -0.005 0.000 0.895 11 G HN 0.682 nan 8.290 nan 0.000 0.444 12 E N 2.165 122.368 120.200 0.006 0.000 2.489 12 E HA 0.383 4.733 4.350 0.000 0.000 0.232 12 E C -0.816 175.789 176.600 0.007 0.000 0.990 12 E CA -0.721 55.685 56.400 0.010 0.000 0.768 12 E CB 1.485 31.192 29.700 0.012 0.000 1.270 12 E HN 0.150 nan 8.360 nan 0.000 0.423 13 V N 3.422 123.342 119.914 0.009 0.000 2.481 13 V HA 0.269 4.389 4.120 0.000 0.000 0.286 13 V C -0.196 175.897 176.094 -0.002 0.000 1.042 13 V CA -0.871 61.431 62.300 0.003 0.000 0.928 13 V CB 1.234 33.062 31.823 0.007 0.000 0.986 13 V HN 0.600 nan 8.190 nan 0.000 0.462 14 L N 4.080 125.295 121.223 -0.013 0.000 2.325 14 L HA 0.828 5.168 4.340 0.000 0.000 0.278 14 L C -0.074 176.777 176.870 -0.033 0.000 1.023 14 L CA 0.401 55.226 54.840 -0.025 0.000 0.811 14 L CB 1.910 43.948 42.059 -0.035 0.000 1.249 14 L HN 0.743 nan 8.230 nan 0.000 0.431 15 S N 2.829 118.506 115.700 -0.038 0.000 2.599 15 S HA 0.398 4.868 4.470 0.000 0.000 0.269 15 S C -0.470 174.104 174.600 -0.044 0.000 1.135 15 S CA -0.271 57.906 58.200 -0.038 0.000 1.027 15 S CB 0.217 63.402 63.200 -0.025 0.000 1.129 15 S HN 0.760 nan 8.310 nan 0.000 0.458 16 E N 2.774 122.943 120.200 -0.052 0.000 2.660 16 E HA -0.249 4.101 4.350 0.000 0.000 0.260 16 E C 0.896 177.449 176.600 -0.079 0.000 1.122 16 E CA 1.186 57.557 56.400 -0.048 0.000 0.755 16 E CB -1.549 28.138 29.700 -0.022 0.000 1.345 16 E HN 1.624 nan 8.360 nan 0.000 0.421 17 G N -1.789 106.924 108.800 -0.144 0.000 2.176 17 G HA2 -0.289 3.671 3.960 0.000 0.000 0.232 17 G HA3 -0.289 3.671 3.960 0.000 0.000 0.232 17 G C 0.219 175.046 174.900 -0.122 0.000 0.986 17 G CA -0.064 44.865 45.100 -0.286 0.000 0.643 17 G HN 0.393 nan 8.290 nan 0.000 0.522 18 V N 1.640 121.523 119.914 -0.051 0.000 2.350 18 V HA 0.628 4.748 4.120 0.000 0.000 0.276 18 V C 0.234 176.324 176.094 -0.007 0.000 1.028 18 V CA -0.648 61.647 62.300 -0.009 0.000 0.860 18 V CB 1.507 33.330 31.823 -0.001 0.000 0.990 18 V HN 0.392 nan 8.190 nan 0.000 0.453 19 L N 5.958 127.187 121.223 0.009 0.000 2.270 19 L HA 0.483 4.823 4.340 0.000 0.000 0.286 19 L C 0.462 177.350 176.870 0.029 0.000 1.059 19 L CA 0.575 55.424 54.840 0.015 0.000 0.839 19 L CB 1.057 43.129 42.059 0.022 0.000 1.221 19 L HN 0.681 nan 8.230 nan 0.000 0.431 20 T N 6.681 121.251 114.554 0.027 0.000 2.723 20 T HA 0.367 4.718 4.350 0.000 0.000 0.297 20 T C 0.237 174.966 174.700 0.047 0.000 0.925 20 T CA -0.127 61.999 62.100 0.043 0.000 1.030 20 T CB 0.036 68.926 68.868 0.037 0.000 0.905 20 T HN 0.385 nan 8.240 nan 0.000 0.502 21 L N 5.072 126.328 121.223 0.055 0.000 2.302 21 L HA 0.284 4.624 4.340 0.000 0.000 0.285 21 L C 0.951 177.834 176.870 0.022 0.000 1.090 21 L CA -0.751 54.108 54.840 0.033 0.000 0.866 21 L CB 0.033 42.110 42.059 0.029 0.000 1.244 21 L HN 0.674 nan 8.230 nan 0.000 0.435 22 T N 0.667 115.221 114.554 -0.000 0.000 2.743 22 T HA 0.415 4.765 4.350 0.000 0.000 0.293 22 T C -0.093 174.505 174.700 -0.170 0.000 0.945 22 T CA -0.833 61.229 62.100 -0.063 0.000 1.030 22 T CB 1.242 70.103 68.868 -0.011 0.000 0.912 22 T HN 0.101 nan 8.240 nan 0.000 0.483 23 L N 4.218 125.233 121.223 -0.347 0.000 2.477 23 L HA 0.459 4.799 4.340 0.000 0.000 0.272 23 L C 1.170 177.818 176.870 -0.371 0.000 1.157 23 L CA 0.804 55.396 54.840 -0.412 0.000 0.889 23 L CB 0.095 41.770 42.059 -0.641 0.000 1.158 23 L HN 1.025 nan 8.230 nan 0.000 0.473 24 G N 2.271 110.997 108.800 -0.123 0.000 2.531 24 G HA2 0.338 4.298 3.960 0.000 0.000 0.253 24 G HA3 0.338 4.298 3.960 0.000 0.000 0.253 24 G C 0.042 175.023 174.900 0.135 0.000 1.439 24 G CA -0.758 44.344 45.100 0.004 0.000 1.056 24 G HN 0.657 nan 8.290 nan 0.000 0.555 25 R N -1.840 118.713 120.500 0.088 0.000 3.333 25 R HA -0.103 4.237 4.340 0.000 0.000 0.256 25 R C 0.606 176.932 176.300 0.043 0.000 1.010 25 R CA 0.418 56.556 56.100 0.062 0.000 0.680 25 R CB -1.883 28.443 30.300 0.044 0.000 1.102 25 R HN 1.066 nan 8.270 nan 0.000 0.440 26 A N 1.054 123.893 122.820 0.033 0.000 2.507 26 A HA 0.231 4.551 4.320 0.000 0.000 0.235 26 A C -0.392 177.092 177.584 -0.167 0.000 1.070 26 A CA -0.226 51.724 52.037 -0.144 0.000 0.768 26 A CB 0.137 19.126 19.000 -0.019 0.000 1.011 26 A HN 0.447 nan 8.150 nan 0.000 0.502 27 P HA 0.102 nan 4.420 nan 0.000 0.228 27 P C 1.164 178.099 177.300 -0.608 0.000 1.166 27 P CA 1.121 63.987 63.100 -0.390 0.000 0.812 27 P CB 0.202 31.784 31.700 -0.197 0.000 0.857 28 A N 0.165 122.764 122.820 -0.368 0.000 2.067 28 A HA -0.130 4.190 4.320 0.000 0.000 0.219 28 A C 0.549 178.008 177.584 -0.209 0.000 1.158 28 A CA 0.589 52.478 52.037 -0.248 0.000 0.661 28 A CB -1.449 17.482 19.000 -0.115 0.000 0.801 28 A HN 0.298 nan 8.150 nan 0.000 0.452 29 H N -2.080 116.938 119.070 -0.087 0.000 2.592 29 H HA -0.098 4.458 4.556 0.000 0.000 0.323 29 H C -2.430 172.836 175.328 -0.102 0.000 1.117 29 H CA 0.799 56.775 56.048 -0.119 0.000 1.120 29 H CB -2.344 27.295 29.762 -0.205 0.000 1.561 29 H HN 0.381 nan 8.280 nan 0.000 0.409 30 P HA 0.050 nan 4.420 nan 0.000 0.269 30 P C 0.765 178.078 177.300 0.021 0.000 1.215 30 P CA -0.193 62.920 63.100 0.022 0.000 0.780 30 P CB 0.808 32.530 31.700 0.036 0.000 0.898 31 L N 1.634 122.867 121.223 0.017 0.000 2.512 31 L HA 0.172 4.512 4.340 0.000 0.000 0.247 31 L C 0.892 177.842 176.870 0.133 0.000 1.204 31 L CA -0.282 54.569 54.840 0.019 0.000 1.153 31 L CB -0.514 41.479 42.059 -0.110 0.000 1.415 31 L HN 0.443 nan 8.230 nan 0.000 0.406 32 S N -0.352 115.414 115.700 0.109 0.000 2.634 32 S HA 0.215 4.685 4.470 0.000 0.000 0.261 32 S C 1.130 175.799 174.600 0.115 0.000 1.271 32 S CA -0.672 57.610 58.200 0.136 0.000 0.985 32 S CB 1.576 64.839 63.200 0.106 0.000 0.968 32 S HN 0.495 nan 8.310 nan 0.000 0.568 33 R N 0.997 121.573 120.500 0.127 0.000 2.096 33 R HA 0.105 4.445 4.340 0.000 0.000 0.235 33 R C 1.104 177.446 176.300 0.071 0.000 1.127 33 R CA 1.440 57.586 56.100 0.077 0.000 0.968 33 R CB -1.522 28.853 30.300 0.124 0.000 0.861 33 R HN 0.853 nan 8.270 nan 0.000 0.440 37 A N 1.124 123.986 122.820 0.069 0.000 1.933 37 A HA 0.032 4.352 4.320 0.000 0.000 0.218 37 A C 2.303 179.933 177.584 0.077 0.000 1.175 37 A CA 2.208 54.294 52.037 0.082 0.000 0.628 37 A CB -0.554 18.480 19.000 0.058 0.000 0.814 37 A HN 0.449 nan 8.150 nan 0.000 0.444 38 A N -0.511 122.342 122.820 0.055 0.000 1.930 38 A HA 0.046 4.366 4.320 0.000 0.000 0.217 38 A C 2.146 179.762 177.584 0.052 0.000 1.175 38 A CA 1.327 53.390 52.037 0.043 0.000 0.627 38 A CB -0.499 18.517 19.000 0.026 0.000 0.815 38 A HN 0.452 nan 8.150 nan 0.000 0.443 39 L N -1.860 119.396 121.223 0.055 0.000 2.093 39 L HA -0.167 4.173 4.340 0.000 0.000 0.208 39 L C 2.553 179.493 176.870 0.116 0.000 1.085 39 L CA 1.545 56.418 54.840 0.056 0.000 0.755 39 L CB -0.454 41.618 42.059 0.022 0.000 0.904 39 L HN 0.611 nan 8.230 nan 0.000 0.435 40 H N -1.128 117.950 119.070 0.014 0.000 2.436 40 H HA -0.174 4.382 4.556 0.000 0.000 0.294 40 H C 1.924 177.261 175.328 0.016 0.000 1.048 40 H CA 0.918 56.976 56.048 0.016 0.000 1.353 40 H CB 0.462 30.233 29.762 0.016 0.000 1.414 40 H HN 0.314 nan 8.280 nan 0.000 0.536 41 D N 0.194 120.652 120.400 0.097 0.000 2.117 41 D HA -0.114 4.526 4.640 0.000 0.000 0.198 41 D C 2.135 178.454 176.300 0.032 0.000 0.982 41 D CA 0.989 55.003 54.000 0.023 0.000 0.828 41 D CB 0.108 40.922 40.800 0.023 0.000 0.967 41 D HN 0.464 nan 8.370 nan 0.000 0.464 42 A N 0.885 123.735 122.820 0.050 0.000 2.015 42 A HA -0.071 4.249 4.320 0.000 0.000 0.219 42 A C 2.378 179.995 177.584 0.055 0.000 1.163 42 A CA 0.506 52.569 52.037 0.044 0.000 0.646 42 A CB -0.545 18.478 19.000 0.039 0.000 0.806 42 A HN 0.328 nan 8.150 nan 0.000 0.448 43 L N -1.685 119.587 121.223 0.082 0.000 2.131 43 L HA -0.086 4.254 4.340 0.000 0.000 0.206 43 L C 2.772 179.686 176.870 0.074 0.000 1.087 43 L CA 1.012 55.910 54.840 0.096 0.000 0.767 43 L CB -0.183 41.972 42.059 0.159 0.000 0.917 43 L HN 0.297 nan 8.230 nan 0.000 0.441 44 R N 0.307 120.834 120.500 0.046 0.000 2.062 44 R HA -0.068 4.272 4.340 0.000 0.000 0.231 44 R C 1.022 177.331 176.300 0.016 0.000 1.136 44 R CA 1.180 57.284 56.100 0.006 0.000 0.948 44 R CB -0.121 30.151 30.300 -0.047 0.000 0.845 44 R HN 0.167 nan 8.270 nan 0.000 0.430 45 R N 0.177 120.688 120.500 0.018 0.000 4.556 45 R HA 0.384 4.724 4.340 0.000 0.000 0.197 45 R C -0.776 175.543 176.300 0.032 0.000 1.791 45 R CA 0.138 56.251 56.100 0.022 0.000 1.526 45 R CB 0.497 30.808 30.300 0.019 0.000 1.410 45 R HN 0.167 nan 8.270 nan 0.000 0.826 49 D N 1.176 121.584 120.400 0.014 0.000 2.313 49 D HA 0.358 4.999 4.640 0.000 0.000 0.239 49 D C 0.767 177.062 176.300 -0.009 0.000 1.142 49 D CA -0.490 53.512 54.000 0.003 0.000 0.847 49 D CB 1.221 42.046 40.800 0.041 0.000 1.082 49 D HN -0.072 nan 8.370 nan 0.000 0.480 50 D N 2.097 122.443 120.400 -0.090 0.000 2.263 50 D HA -0.170 4.470 4.640 0.000 0.000 0.208 50 D C 1.192 177.467 176.300 -0.040 0.000 0.971 50 D CA 0.865 54.815 54.000 -0.083 0.000 0.867 50 D CB 0.277 40.976 40.800 -0.170 0.000 0.929 50 D HN 0.555 nan 8.370 nan 0.000 0.492 51 H N -0.842 118.234 119.070 0.009 0.000 2.470 51 H HA 0.064 4.620 4.556 0.000 0.000 0.289 51 H C 0.464 175.656 175.328 -0.226 0.000 1.033 51 H CA 0.234 56.229 56.048 -0.088 0.000 1.331 51 H CB 0.118 29.840 29.762 -0.067 0.000 1.414 51 H HN -0.026 nan 8.280 nan 0.000 0.545 52 V N 1.596 121.518 119.914 0.013 0.000 2.461 52 V HA 0.064 4.184 4.120 0.000 0.000 0.275 52 V C 0.685 176.835 176.094 0.093 0.000 1.047 52 V CA 0.058 62.349 62.300 -0.016 0.000 0.955 52 V CB 1.381 33.227 31.823 0.037 0.000 0.988 52 V HN 0.447 nan 8.190 nan 0.000 0.471 53 H N 2.211 121.301 119.070 0.033 0.000 2.521 53 H HA 0.389 4.945 4.556 0.000 0.000 0.267 53 H C -0.206 175.133 175.328 0.019 0.000 0.963 53 H CA -0.006 56.054 56.048 0.020 0.000 1.175 53 H CB 1.361 31.131 29.762 0.014 0.000 1.450 53 H HN 0.434 nan 8.280 nan 0.000 0.472 54 V N 1.990 121.991 119.914 0.144 0.000 2.735 54 V HA 0.254 4.374 4.120 0.000 0.000 0.310 54 V C -0.959 175.175 176.094 0.067 0.000 1.061 54 V CA -0.787 61.567 62.300 0.090 0.000 0.913 54 V CB 2.687 34.555 31.823 0.075 0.000 1.005 54 V HN 0.067 nan 8.190 nan 0.000 0.428 55 L N 3.845 125.108 121.223 0.067 0.000 2.331 55 L HA 0.745 5.085 4.340 0.000 0.000 0.275 55 L C -0.491 176.424 176.870 0.074 0.000 1.022 55 L CA -0.296 54.583 54.840 0.065 0.000 0.812 55 L CB 2.056 44.155 42.059 0.067 0.000 1.257 55 L HN 0.434 nan 8.230 nan 0.000 0.435 56 V N 4.068 124.028 119.914 0.077 0.000 2.524 56 V HA 0.409 4.529 4.120 0.000 0.000 0.297 56 V C -0.601 175.567 176.094 0.123 0.000 1.035 56 V CA -0.467 61.892 62.300 0.099 0.000 0.867 56 V CB 1.742 33.610 31.823 0.075 0.000 1.004 56 V HN 0.426 nan 8.190 nan 0.000 0.426 57 I N 4.771 125.439 120.570 0.163 0.000 2.315 57 I HA 0.471 4.641 4.170 0.000 0.000 0.291 57 I C -0.260 176.045 176.117 0.313 0.000 1.006 57 I CA -0.001 61.408 61.300 0.182 0.000 1.265 57 I CB 0.876 38.987 38.000 0.185 0.000 1.387 57 I HN 0.653 nan 8.210 nan 0.000 0.475 58 H N 4.670 123.790 119.070 0.084 0.000 2.924 58 H HA 0.668 5.224 4.556 0.000 0.000 0.333 58 H C -0.331 174.924 175.328 -0.122 0.000 0.979 58 H CA -0.977 55.137 56.048 0.109 0.000 1.326 58 H CB 1.566 31.373 29.762 0.075 0.000 1.600 58 H HN 0.595 nan 8.280 nan 0.000 0.520 59 G N 6.355 114.905 108.800 -0.417 0.000 2.655 59 G HA2 0.293 4.254 3.960 0.000 0.000 0.334 59 G HA3 0.293 4.254 3.960 0.000 0.000 0.334 59 G C -2.833 171.777 174.900 -0.484 0.000 1.099 59 G CA -1.531 43.101 45.100 -0.781 0.000 1.075 59 G HN 0.471 nan 8.290 nan 0.000 0.463 60 P HA 0.368 nan 4.420 nan 0.000 0.268 60 P C 0.854 178.224 177.300 0.117 0.000 1.205 60 P CA 0.907 63.851 63.100 -0.261 0.000 0.771 60 P CB 1.580 33.155 31.700 -0.208 0.000 0.858 61 G N 3.422 112.296 108.800 0.123 0.000 2.548 61 G HA2 -0.237 3.723 3.960 0.000 0.000 0.208 61 G HA3 -0.237 3.723 3.960 0.000 0.000 0.208 61 G C 0.918 175.867 174.900 0.081 0.000 1.308 61 G CA 0.047 45.204 45.100 0.095 0.000 0.924 61 G HN 0.662 nan 8.290 nan 0.000 0.540 62 R N -0.416 120.105 120.500 0.035 0.000 2.200 62 R HA 0.090 4.430 4.340 0.000 0.000 0.234 62 R C 1.089 177.396 176.300 0.012 0.000 1.127 62 R CA 1.698 57.807 56.100 0.015 0.000 0.989 62 R CB -0.162 30.133 30.300 -0.008 0.000 0.869 62 R HN 0.519 nan 8.270 nan 0.000 0.459 63 I N 0.638 121.217 120.570 0.015 0.000 2.466 63 I HA 0.153 4.323 4.170 0.000 0.000 0.289 63 I C -0.006 176.195 176.117 0.139 0.000 1.026 63 I CA -0.943 60.373 61.300 0.028 0.000 1.078 63 I CB 1.859 39.826 38.000 -0.055 0.000 1.249 63 I HN -0.098 nan 8.210 nan 0.000 0.429 64 F N 6.057 126.024 119.950 0.028 0.000 2.118 64 F HA 0.130 4.657 4.527 -0.000 0.000 0.293 64 F C 0.704 176.581 175.800 0.129 0.000 1.102 64 F CA 0.362 58.403 58.000 0.068 0.000 1.247 64 F CB 0.362 39.371 39.000 0.015 0.000 1.017 64 F HN 0.480 nan 8.300 nan 0.000 0.475 65 C N 0.150 119.462 119.300 0.021 0.000 3.094 65 C HA 0.607 5.067 4.460 0.000 0.000 0.414 65 C C 0.953 175.957 174.990 0.024 0.000 0.993 65 C CA -0.471 58.505 59.018 -0.070 0.000 1.217 65 C CB 0.231 27.827 27.740 -0.239 0.000 1.603 65 C HN 0.654 nan 8.230 nan 0.000 0.564 66 A N 3.036 125.854 122.820 -0.004 0.000 2.067 66 A HA 0.525 4.845 4.320 0.000 0.000 0.217 66 A C 1.461 179.049 177.584 0.006 0.000 1.156 66 A CA 1.458 53.498 52.037 0.004 0.000 0.683 66 A CB -0.890 18.106 19.000 -0.007 0.000 0.808 66 A HN 2.845 nan 8.150 nan 0.000 0.455 67 G N 0.064 108.848 108.800 -0.027 0.000 3.414 67 G HA2 0.073 4.033 3.960 0.000 0.000 0.504 67 G HA3 0.073 4.033 3.960 0.000 0.000 0.504 67 G C -0.296 174.589 174.900 -0.025 0.000 0.936 67 G CA -0.113 44.928 45.100 -0.098 0.000 0.748 67 G HN 1.391 nan 8.290 nan 0.000 0.408 68 H N -0.261 118.860 119.070 0.085 0.000 3.851 68 H HA -0.113 4.443 4.556 0.000 0.000 0.284 68 H C 0.309 175.693 175.328 0.094 0.000 0.720 68 H CA 1.106 57.221 56.048 0.112 0.000 0.826 68 H CB -0.109 29.765 29.762 0.188 0.000 1.345 68 H HN 0.870 nan 8.280 nan 0.000 0.314 69 D N 3.552 124.083 120.400 0.219 0.000 2.383 69 D HA 0.092 4.732 4.640 0.000 0.000 0.252 69 D C 0.661 177.050 176.300 0.147 0.000 1.166 69 D CA -0.353 53.733 54.000 0.143 0.000 0.879 69 D CB 0.560 41.431 40.800 0.119 0.000 1.164 69 D HN 0.390 nan 8.370 nan 0.000 0.462 70 L N 5.132 126.418 121.223 0.106 0.000 2.533 70 L HA 0.089 4.429 4.340 0.000 0.000 0.239 70 L C 0.503 177.406 176.870 0.054 0.000 1.376 70 L CA -0.217 54.677 54.840 0.091 0.000 1.240 70 L CB -0.521 41.583 42.059 0.075 0.000 1.487 70 L HN 0.168 nan 8.230 nan 0.000 0.419 71 K N 0.276 120.707 120.400 0.052 0.000 2.292 71 K HA 0.393 4.713 4.320 0.000 0.000 0.270 71 K C -0.542 176.025 176.600 -0.055 0.000 1.062 71 K CA -0.514 55.766 56.287 -0.013 0.000 0.916 71 K CB 1.142 33.622 32.500 -0.033 0.000 1.166 71 K HN 0.171 nan 8.250 nan 0.000 0.458 72 E N 4.532 124.702 120.200 -0.051 0.000 2.180 72 E HA 0.157 4.507 4.350 0.000 0.000 0.283 72 E C -0.009 176.514 176.600 -0.129 0.000 1.061 72 E CA -0.211 56.153 56.400 -0.059 0.000 0.861 72 E CB 0.736 30.425 29.700 -0.018 0.000 1.056 72 E HN 0.515 nan 8.360 nan 0.000 0.407 83 G N 1.255 110.074 108.800 0.031 0.000 2.380 83 G HA2 -0.282 3.678 3.960 0.000 0.000 0.197 83 G HA3 -0.282 3.678 3.960 0.000 0.000 0.197 83 G C 0.929 175.878 174.900 0.082 0.000 1.001 83 G CA 0.677 45.810 45.100 0.055 0.000 0.668 83 G HN 0.279 nan 8.290 nan 0.000 0.483 84 R N 1.374 121.906 120.500 0.054 0.000 2.094 84 R HA 0.215 4.555 4.340 0.000 0.000 0.239 84 R C 1.663 177.981 176.300 0.031 0.000 1.137 84 R CA 2.017 58.142 56.100 0.041 0.000 0.943 84 R CB -0.414 29.906 30.300 0.032 0.000 0.850 84 R HN 0.868 nan 8.270 nan 0.000 0.433 85 A N -0.319 122.528 122.820 0.044 0.000 2.415 85 A HA 0.407 4.727 4.320 0.000 0.000 0.309 85 A C -0.243 177.414 177.584 0.121 0.000 1.356 85 A CA -0.244 51.818 52.037 0.042 0.000 0.998 85 A CB -0.165 18.857 19.000 0.037 0.000 1.145 85 A HN 0.689 nan 8.150 nan 0.000 0.545 86 F N 1.342 121.235 119.950 -0.094 0.000 1.692 86 F HA -0.169 4.358 4.527 0.000 0.000 0.287 86 F C 0.980 176.646 175.800 -0.224 0.000 1.241 86 F CA 1.034 58.958 58.000 -0.127 0.000 1.255 86 F CB -0.625 38.308 39.000 -0.112 0.000 2.008 86 F HN 0.198 nan 8.300 nan 0.000 0.119 87 V N 1.236 120.888 119.914 -0.438 0.000 2.490 87 V HA -0.201 3.919 4.120 0.000 0.000 0.250 87 V C 2.083 177.799 176.094 -0.631 0.000 1.061 87 V CA 2.786 64.663 62.300 -0.706 0.000 1.064 87 V CB -0.848 30.808 31.823 -0.278 0.000 0.670 87 V HN 0.693 nan 8.190 nan 0.000 0.461 88 T N -0.852 113.531 114.554 -0.286 0.000 2.770 88 T HA -0.181 4.169 4.350 0.000 0.000 0.263 88 T C 1.675 176.267 174.700 -0.180 0.000 1.039 88 T CA 1.692 63.710 62.100 -0.137 0.000 1.142 88 T CB -0.283 68.555 68.868 -0.050 0.000 0.868 88 T HN 0.578 nan 8.240 nan 0.000 0.435 89 D N 0.409 120.666 120.400 -0.238 0.000 2.178 89 D HA -0.054 4.586 4.640 0.000 0.000 0.202 89 D C 1.943 178.061 176.300 -0.302 0.000 0.974 89 D CA 0.426 54.300 54.000 -0.209 0.000 0.841 89 D CB -0.169 40.532 40.800 -0.166 0.000 0.953 89 D HN 0.118 nan 8.370 nan 0.000 0.478 90 L N -0.447 120.421 121.223 -0.592 0.000 1.988 90 L HA -0.052 4.288 4.340 0.000 0.000 0.207 90 L C 1.699 178.353 176.870 -0.360 0.000 1.071 90 L CA 1.667 56.107 54.840 -0.667 0.000 0.744 90 L CB -0.867 40.459 42.059 -1.222 0.000 0.893 90 L HN 0.026 nan 8.230 nan 0.000 0.433 91 F N 0.134 119.954 119.950 -0.217 0.000 2.293 91 F HA -0.063 4.464 4.527 -0.000 0.000 0.300 91 F C 2.529 178.292 175.800 -0.062 0.000 1.086 91 F CA 0.989 58.918 58.000 -0.118 0.000 1.375 91 F CB -0.965 37.967 39.000 -0.114 0.000 1.045 91 F HN 0.260 nan 8.300 nan 0.000 0.516 92 E N -0.074 120.167 120.200 0.068 0.000 2.107 92 E HA -0.065 4.285 4.350 0.000 0.000 0.191 92 E C 2.389 179.010 176.600 0.034 0.000 0.982 92 E CA 0.854 57.280 56.400 0.044 0.000 0.809 92 E CB -0.151 29.557 29.700 0.013 0.000 0.756 92 E HN 0.280 nan 8.360 nan 0.000 0.459 93 A N 0.256 123.083 122.820 0.011 0.000 1.968 93 A HA -0.158 4.163 4.320 0.000 0.000 0.217 93 A C 2.300 179.896 177.584 0.020 0.000 1.169 93 A CA 1.015 53.069 52.037 0.029 0.000 0.638 93 A CB -0.835 18.170 19.000 0.010 0.000 0.812 93 A HN 0.484 nan 8.150 nan 0.000 0.446 94 C N -0.621 118.713 119.300 0.056 0.000 2.446 94 C HA -0.029 4.431 4.460 0.000 0.000 0.277 94 C C 3.040 178.046 174.990 0.027 0.000 1.275 94 C CA 1.638 60.709 59.018 0.087 0.000 1.727 94 C CB -1.163 26.745 27.740 0.279 0.000 2.010 94 C HN 0.532 nan 8.230 nan 0.000 0.486 95 S N 0.671 116.397 115.700 0.044 0.000 2.402 95 S HA -0.021 4.449 4.470 0.000 0.000 0.229 95 S C 2.112 176.685 174.600 -0.045 0.000 1.021 95 S CA 1.225 59.427 58.200 0.004 0.000 0.974 95 S CB -0.404 62.811 63.200 0.025 0.000 0.800 95 S HN 0.821 nan 8.310 nan 0.000 0.484 96 A N 1.166 123.960 122.820 -0.043 0.000 1.930 96 A HA 0.131 4.451 4.320 0.000 0.000 0.217 96 A C 1.182 178.601 177.584 -0.276 0.000 1.175 96 A CA 0.584 52.593 52.037 -0.046 0.000 0.627 96 A CB -0.543 18.510 19.000 0.089 0.000 0.815 96 A HN 0.429 nan 8.150 nan 0.000 0.443 100 D N 0.848 121.210 120.400 -0.063 0.000 2.144 100 D HA -0.115 4.525 4.640 0.000 0.000 0.200 100 D C 1.971 178.302 176.300 0.052 0.000 0.978 100 D CA 1.441 55.474 54.000 0.054 0.000 0.833 100 D CB 0.403 41.311 40.800 0.180 0.000 0.961 100 D HN 0.229 nan 8.370 nan 0.000 0.470 101 L N 0.806 122.030 121.223 0.001 0.000 2.056 101 L HA -0.036 4.304 4.340 0.000 0.000 0.207 101 L C 2.161 179.052 176.870 0.035 0.000 1.078 101 L CA 1.687 56.541 54.840 0.022 0.000 0.749 101 L CB -0.549 41.510 42.059 0.001 0.000 0.901 101 L HN -0.075 nan 8.230 nan 0.000 0.433 102 A N -1.956 120.866 122.820 0.004 0.000 1.968 102 A HA -0.164 4.156 4.320 0.000 0.000 0.217 102 A C 1.569 179.260 177.584 0.177 0.000 1.169 102 A CA 1.240 53.300 52.037 0.038 0.000 0.638 102 A CB -0.748 18.234 19.000 -0.029 0.000 0.812 102 A HN 0.607 nan 8.150 nan 0.000 0.446 103 H N -1.626 117.449 119.070 0.007 0.000 2.517 103 H HA 0.166 4.722 4.556 0.000 0.000 0.282 103 H C 0.135 175.473 175.328 0.017 0.000 1.023 103 H CA -1.327 54.726 56.048 0.008 0.000 1.169 103 H CB -0.722 29.048 29.762 0.014 0.000 1.454 103 H HN 0.385 nan 8.280 nan 0.000 0.556 104 C N 2.725 122.104 119.300 0.132 0.000 2.555 104 C HA 0.163 4.623 4.460 0.000 0.000 0.385 104 C C -0.795 174.231 174.990 0.060 0.000 1.296 104 C CA -1.450 57.620 59.018 0.088 0.000 1.757 104 C CB 0.386 28.173 27.740 0.077 0.000 2.445 104 C HN 0.296 nan 8.230 nan 0.000 0.571 105 P HA -0.068 nan 4.420 nan 0.000 0.222 105 P C -0.203 177.113 177.300 0.027 0.000 1.147 105 P CA 1.291 64.407 63.100 0.027 0.000 0.790 105 P CB 0.044 31.758 31.700 0.023 0.000 0.780 106 K N 0.280 120.704 120.400 0.039 0.000 2.205 106 K HA 0.285 4.605 4.320 0.000 0.000 0.279 106 K C -2.471 174.157 176.600 0.047 0.000 1.027 106 K CA -2.271 54.042 56.287 0.044 0.000 0.932 106 K CB 0.114 32.650 32.500 0.061 0.000 1.032 106 K HN -0.098 nan 8.250 nan 0.000 0.466 107 P HA -0.043 nan 4.420 nan 0.000 0.267 107 P C -0.736 176.599 177.300 0.059 0.000 1.209 107 P CA 0.091 63.219 63.100 0.047 0.000 0.763 107 P CB 0.488 32.214 31.700 0.043 0.000 0.816 108 T N 1.608 116.198 114.554 0.060 0.000 2.807 108 T HA 0.748 5.098 4.350 0.000 0.000 0.279 108 T C -0.294 174.455 174.700 0.080 0.000 0.993 108 T CA -0.741 61.401 62.100 0.071 0.000 0.970 108 T CB 0.496 69.404 68.868 0.066 0.000 0.950 108 T HN 0.105 nan 8.240 nan 0.000 0.441 109 I N 2.130 122.762 120.570 0.104 0.000 2.509 109 I HA 0.645 4.815 4.170 0.000 0.000 0.293 109 I C 0.136 176.344 176.117 0.152 0.000 1.020 109 I CA -1.406 59.975 61.300 0.135 0.000 1.088 109 I CB 2.035 40.144 38.000 0.181 0.000 1.267 109 I HN 0.894 nan 8.210 nan 0.000 0.430 110 A N 6.073 128.971 122.820 0.130 0.000 2.305 110 A HA 0.743 5.063 4.320 0.000 0.000 0.322 110 A C -0.994 176.675 177.584 0.141 0.000 1.187 110 A CA -0.404 51.717 52.037 0.139 0.000 0.825 110 A CB 1.049 20.056 19.000 0.012 0.000 1.164 110 A HN 0.591 nan 8.150 nan 0.000 0.498 111 L N 4.058 125.425 121.223 0.239 0.000 2.337 111 L HA 0.502 4.842 4.340 0.000 0.000 0.269 111 L C -0.982 176.053 176.870 0.276 0.000 1.018 111 L CA -0.157 54.826 54.840 0.239 0.000 0.876 111 L CB 1.244 43.410 42.059 0.177 0.000 1.236 111 L HN 0.355 nan 8.230 nan 0.000 0.436 112 V N 5.506 125.440 119.914 0.033 0.000 2.318 112 V HA 0.311 4.431 4.120 0.000 0.000 0.271 112 V C 0.790 176.936 176.094 0.087 0.000 1.030 112 V CA -0.302 61.957 62.300 -0.068 0.000 0.844 112 V CB 0.820 32.436 31.823 -0.345 0.000 1.015 112 V HN 0.807 nan 8.190 nan 0.000 0.460 113 E N 3.224 123.531 120.200 0.179 0.000 2.501 113 E HA 0.466 4.816 4.350 0.000 0.000 0.201 113 E C 0.727 177.379 176.600 0.087 0.000 1.016 113 E CA 0.184 56.666 56.400 0.137 0.000 0.920 113 E CB 1.232 31.041 29.700 0.181 0.000 1.023 113 E HN 0.672 nan 8.360 nan 0.000 0.474 114 G N 1.189 110.029 108.800 0.067 0.000 2.846 114 G HA2 0.412 4.372 3.960 0.000 0.000 0.299 114 G HA3 0.412 4.372 3.960 0.000 0.000 0.299 114 G C -1.474 173.376 174.900 -0.084 0.000 1.242 114 G CA -0.989 44.120 45.100 0.015 0.000 0.800 114 G HN 0.156 nan 8.290 nan 0.000 0.538 115 I N 1.189 121.720 120.570 -0.065 0.000 2.416 115 I HA 0.575 4.745 4.170 0.000 0.000 0.288 115 I C 0.306 176.408 176.117 -0.026 0.000 1.051 115 I CA -0.638 60.583 61.300 -0.132 0.000 1.375 115 I CB 1.088 39.032 38.000 -0.093 0.000 1.407 115 I HN 0.490 nan 8.210 nan 0.000 0.516 116 A N 6.032 128.784 122.820 -0.114 0.000 2.412 116 A HA 0.484 4.804 4.320 0.000 0.000 0.334 116 A C -0.130 177.499 177.584 0.075 0.000 1.419 116 A CA -0.406 51.689 52.037 0.097 0.000 0.930 116 A CB 0.578 19.619 19.000 0.068 0.000 1.149 116 A HN 0.704 nan 8.150 nan 0.000 0.515 117 T N 1.769 116.370 114.554 0.078 0.000 2.855 117 T HA 0.623 4.973 4.350 0.000 0.000 0.281 117 T C 0.902 175.630 174.700 0.046 0.000 1.007 117 T CA 1.025 63.157 62.100 0.053 0.000 1.009 117 T CB 0.945 69.827 68.868 0.024 0.000 0.983 117 T HN 2.401 nan 8.240 nan 0.000 0.455 118 A N 3.659 126.499 122.820 0.033 0.000 5.236 118 A HA -0.210 4.110 4.320 0.000 0.000 0.326 118 A C 1.998 179.583 177.584 0.001 0.000 1.825 118 A CA 1.967 54.012 52.037 0.013 0.000 0.710 118 A CB -2.191 16.826 19.000 0.027 0.000 1.383 118 A HN 2.082 nan 8.150 nan 0.000 0.386 119 A N -0.680 122.109 122.820 -0.052 0.000 2.168 119 A HA 0.368 4.688 4.320 0.000 0.000 0.215 119 A C 2.483 180.031 177.584 -0.060 0.000 1.152 119 A CA 1.892 53.856 52.037 -0.122 0.000 0.716 119 A CB -1.269 17.468 19.000 -0.439 0.000 0.794 119 A HN 2.217 nan 8.150 nan 0.000 0.465 120 G N -0.377 108.424 108.800 0.001 0.000 2.421 120 G HA2 -0.035 3.925 3.960 0.000 0.000 0.217 120 G HA3 -0.035 3.925 3.960 0.000 0.000 0.217 120 G C 1.364 176.407 174.900 0.238 0.000 1.143 120 G CA 1.013 46.179 45.100 0.111 0.000 0.784 120 G HN 0.446 nan 8.290 nan 0.000 0.541 121 L N 0.358 121.676 121.223 0.158 0.000 2.156 121 L HA 0.107 4.447 4.340 0.000 0.000 0.208 121 L C 2.709 179.648 176.870 0.113 0.000 1.095 121 L CA 1.955 56.893 54.840 0.163 0.000 0.770 121 L CB -0.509 41.638 42.059 0.146 0.000 0.914 121 L HN 0.376 nan 8.230 nan 0.000 0.439 122 Q N -0.620 119.223 119.800 0.072 0.000 2.084 122 Q HA -0.167 4.173 4.340 0.000 0.000 0.202 122 Q C 1.203 177.237 176.000 0.056 0.000 0.978 122 Q CA 0.983 56.809 55.803 0.039 0.000 0.844 122 Q CB -0.175 28.568 28.738 0.008 0.000 0.898 122 Q HN 0.418 nan 8.270 nan 0.000 0.426 126 A N -0.499 122.325 122.820 0.008 0.000 2.206 126 A HA 0.335 4.655 4.320 0.000 0.000 0.211 126 A C 0.943 178.535 177.584 0.013 0.000 1.158 126 A CA 0.930 52.969 52.037 0.002 0.000 0.761 126 A CB -0.896 18.102 19.000 -0.003 0.000 0.801 126 A HN 0.684 nan 8.150 nan 0.000 0.473 127 C N 0.514 119.826 119.300 0.021 0.000 2.539 127 C HA 0.196 4.656 4.460 0.000 0.000 0.392 127 C C 1.448 176.440 174.990 0.003 0.000 1.269 127 C CA -0.598 58.437 59.018 0.028 0.000 2.250 127 C CB 0.372 28.140 27.740 0.047 0.000 2.584 127 C HN 0.596 nan 8.230 nan 0.000 0.589 128 D N 0.635 121.043 120.400 0.013 0.000 2.117 128 D HA -0.030 4.610 4.640 0.000 0.000 0.197 128 D C 0.280 176.564 176.300 -0.028 0.000 0.987 128 D CA 1.504 55.504 54.000 -0.000 0.000 0.829 128 D CB 0.196 41.007 40.800 0.018 0.000 0.961 128 D HN 0.460 nan 8.370 nan 0.000 0.460 129 L N -0.782 120.425 121.223 -0.026 0.000 2.371 129 L HA 0.654 4.994 4.340 0.000 0.000 0.262 129 L C -0.869 175.901 176.870 -0.166 0.000 1.006 129 L CA -0.954 53.822 54.840 -0.107 0.000 0.818 129 L CB 2.509 44.574 42.059 0.009 0.000 1.354 129 L HN -0.227 nan 8.230 nan 0.000 0.415 130 A N 1.474 124.045 122.820 -0.416 0.000 2.459 130 A HA 0.803 5.123 4.320 0.000 0.000 0.296 130 A C -2.015 175.180 177.584 -0.648 0.000 1.039 130 A CA -0.329 51.495 52.037 -0.355 0.000 0.698 130 A CB 1.149 20.008 19.000 -0.234 0.000 1.261 130 A HN 0.522 nan 8.150 nan 0.000 0.405 131 Y N 0.480 120.782 120.300 0.004 0.000 2.462 131 Y HA 0.761 5.311 4.550 0.000 0.000 0.346 131 Y C 0.458 176.377 175.900 0.031 0.000 0.976 131 Y CA -0.081 58.033 58.100 0.023 0.000 1.044 131 Y CB 2.518 41.012 38.460 0.057 0.000 1.230 131 Y HN 1.061 nan 8.280 nan 0.000 0.455 132 A N 0.981 123.905 122.820 0.173 0.000 2.569 132 A HA 0.808 5.128 4.320 0.000 0.000 0.290 132 A C -0.768 176.893 177.584 0.128 0.000 1.136 132 A CA -0.648 51.482 52.037 0.155 0.000 0.710 132 A CB 1.154 20.298 19.000 0.239 0.000 1.303 132 A HN 0.731 nan 8.150 nan 0.000 0.413 133 S N 0.422 116.187 115.700 0.109 0.000 2.687 133 S HA 0.621 5.091 4.470 0.000 0.000 0.283 133 S C -1.780 172.874 174.600 0.091 0.000 1.170 133 S CA -0.865 57.383 58.200 0.080 0.000 1.008 133 S CB 1.266 64.507 63.200 0.068 0.000 1.026 133 S HN 0.511 nan 8.310 nan 0.000 0.541 134 P HA 0.019 nan 4.420 nan 0.000 0.223 134 P C 1.117 178.462 177.300 0.076 0.000 1.151 134 P CA 1.112 64.262 63.100 0.082 0.000 0.787 134 P CB -0.214 31.521 31.700 0.059 0.000 0.788 135 A N 0.130 122.981 122.820 0.050 0.000 2.167 135 A HA 0.303 4.623 4.320 0.000 0.000 0.214 135 A C 1.452 179.031 177.584 -0.007 0.000 1.151 135 A CA 0.365 52.417 52.037 0.025 0.000 0.735 135 A CB -0.957 18.054 19.000 0.020 0.000 0.802 135 A HN 0.271 nan 8.150 nan 0.000 0.467 136 A N 1.117 123.928 122.820 -0.015 0.000 2.492 136 A HA 0.475 4.795 4.320 0.000 0.000 0.254 136 A C 0.451 177.842 177.584 -0.322 0.000 1.091 136 A CA -0.197 51.731 52.037 -0.182 0.000 0.768 136 A CB 0.049 18.949 19.000 -0.166 0.000 1.028 136 A HN 0.494 nan 8.150 nan 0.000 0.498 137 R N 1.303 121.516 120.500 -0.478 0.000 2.664 137 R HA 0.664 5.004 4.340 0.000 0.000 0.286 137 R C -1.663 174.225 176.300 -0.687 0.000 0.967 137 R CA -0.334 55.553 56.100 -0.355 0.000 0.933 137 R CB 1.470 31.692 30.300 -0.130 0.000 1.146 137 R HN 0.610 nan 8.270 nan 0.000 0.468 138 F N 0.982 120.988 119.950 0.093 0.000 2.547 138 F HA 0.519 5.046 4.527 0.000 0.000 0.316 138 F C 0.092 175.962 175.800 0.116 0.000 1.121 138 F CA -0.739 57.319 58.000 0.096 0.000 0.911 138 F CB 1.879 40.947 39.000 0.114 0.000 1.179 138 F HN 0.666 nan 8.300 nan 0.000 0.443 139 C N 1.810 121.235 119.300 0.208 0.000 3.307 139 C HA 0.785 5.245 4.460 0.000 0.000 0.333 139 C C -1.568 173.466 174.990 0.073 0.000 1.291 139 C CA -1.343 57.763 59.018 0.146 0.000 1.273 139 C CB 1.205 28.993 27.740 0.081 0.000 1.580 139 C HN 0.849 nan 8.230 nan 0.000 0.481 140 L N 2.398 123.638 121.223 0.028 0.000 2.457 140 L HA 0.413 4.753 4.340 0.000 0.000 0.252 140 L C -1.687 175.141 176.870 -0.071 0.000 1.132 140 L CA -1.167 53.648 54.840 -0.042 0.000 0.938 140 L CB 1.689 43.685 42.059 -0.104 0.000 1.246 140 L HN 0.651 nan 8.230 nan 0.000 0.476 141 P HA 0.026 nan 4.420 nan 0.000 0.256 141 P C 1.349 178.620 177.300 -0.049 0.000 1.335 141 P CA 0.134 63.209 63.100 -0.041 0.000 0.808 141 P CB 0.532 32.222 31.700 -0.017 0.000 1.305 142 G N 1.599 110.345 108.800 -0.090 0.000 2.505 142 G HA2 -0.288 3.672 3.960 0.000 0.000 0.220 142 G HA3 -0.288 3.672 3.960 0.000 0.000 0.220 142 G C 1.496 176.382 174.900 -0.022 0.000 1.145 142 G CA 1.383 46.442 45.100 -0.068 0.000 0.761 142 G HN 0.302 nan 8.290 nan 0.000 0.571 143 V N -1.535 118.353 119.914 -0.043 0.000 2.759 143 V HA -0.120 4.000 4.120 0.000 0.000 0.256 143 V C 2.401 178.506 176.094 0.018 0.000 1.080 143 V CA 1.980 64.292 62.300 0.020 0.000 1.101 143 V CB -0.663 31.175 31.823 0.025 0.000 0.698 143 V HN 0.443 nan 8.190 nan 0.000 0.477 144 Q N 0.828 120.628 119.800 -0.000 0.000 2.245 144 Q HA 0.018 4.358 4.340 0.000 0.000 0.201 144 Q C 1.472 177.480 176.000 0.012 0.000 0.955 144 Q CA 1.101 56.905 55.803 0.002 0.000 0.870 144 Q CB -0.150 28.583 28.738 -0.010 0.000 0.945 144 Q HN 0.685 nan 8.270 nan 0.000 0.461 145 N N -0.209 118.502 118.700 0.018 0.000 2.322 145 N HA 0.051 4.791 4.740 0.000 0.000 0.194 145 N C 0.524 176.058 175.510 0.039 0.000 1.126 145 N CA 0.879 53.947 53.050 0.029 0.000 0.845 145 N CB 1.235 39.743 38.487 0.036 0.000 0.976 145 N HN 0.333 nan 8.380 nan 0.000 0.475 146 G N -0.180 108.645 108.800 0.042 0.000 2.149 146 G HA2 -0.169 3.791 3.960 0.000 0.000 0.235 146 G HA3 -0.169 3.791 3.960 0.000 0.000 0.235 146 G C 0.377 175.318 174.900 0.068 0.000 1.018 146 G CA 0.226 45.356 45.100 0.050 0.000 0.728 146 G HN 0.670 nan 8.290 nan 0.000 0.508 147 G N -1.461 107.389 108.800 0.084 0.000 3.265 147 G HA2 0.870 4.830 3.960 0.000 0.000 0.171 147 G HA3 0.870 4.830 3.960 0.000 0.000 0.171 147 G C -0.816 174.215 174.900 0.218 0.000 1.110 147 G CA -0.105 45.068 45.100 0.121 0.000 0.855 147 G HN 1.004 nan 8.290 nan 0.000 0.658 151 T N 1.310 115.833 114.554 -0.053 0.000 2.812 151 T HA 0.005 4.355 4.350 0.000 0.000 0.264 151 T C -0.560 174.125 174.700 -0.025 0.000 1.042 151 T CA 1.312 63.379 62.100 -0.055 0.000 1.140 151 T CB -1.524 67.283 68.868 -0.101 0.000 0.870 151 T HN 0.330 nan 8.240 nan 0.000 0.445 152 P HA 0.238 nan 4.420 nan 0.000 0.225 152 P C 1.510 178.805 177.300 -0.009 0.000 1.156 152 P CA 0.990 64.081 63.100 -0.015 0.000 0.787 152 P CB -0.236 31.454 31.700 -0.017 0.000 0.802 153 A N -0.009 122.807 122.820 -0.006 0.000 2.121 153 A HA -0.030 4.290 4.320 0.000 0.000 0.218 153 A C 2.288 179.883 177.584 0.020 0.000 1.154 153 A CA 0.986 53.029 52.037 0.010 0.000 0.679 153 A CB -1.393 17.634 19.000 0.046 0.000 0.795 153 A HN 0.043 nan 8.150 nan 0.000 0.458 154 V N -0.373 119.549 119.914 0.013 0.000 2.283 154 V HA -0.200 3.920 4.120 0.000 0.000 0.243 154 V C 3.041 179.132 176.094 -0.005 0.000 1.039 154 V CA 1.927 64.231 62.300 0.006 0.000 1.016 154 V CB -1.082 30.739 31.823 -0.002 0.000 0.650 154 V HN 0.577 nan 8.190 nan 0.000 0.449 155 A N -0.334 122.480 122.820 -0.010 0.000 1.930 155 A HA -0.126 4.194 4.320 0.000 0.000 0.217 155 A C 2.328 179.901 177.584 -0.017 0.000 1.175 155 A CA 1.858 53.886 52.037 -0.016 0.000 0.627 155 A CB -0.600 18.392 19.000 -0.013 0.000 0.815 155 A HN 0.337 nan 8.150 nan 0.000 0.443 156 V N 1.095 121.001 119.914 -0.013 0.000 2.515 156 V HA -0.204 3.916 4.120 0.000 0.000 0.250 156 V C 2.859 178.937 176.094 -0.027 0.000 1.058 156 V CA 2.152 64.440 62.300 -0.020 0.000 1.064 156 V CB -0.834 30.984 31.823 -0.009 0.000 0.675 156 V HN 0.795 nan 8.190 nan 0.000 0.461 157 S N 0.462 116.154 115.700 -0.013 0.000 2.474 157 S HA -0.120 4.350 4.470 0.000 0.000 0.235 157 S C 1.778 176.364 174.600 -0.022 0.000 0.997 157 S CA 0.614 58.807 58.200 -0.011 0.000 0.949 157 S CB -0.256 62.948 63.200 0.006 0.000 0.766 157 S HN 0.501 nan 8.310 nan 0.000 0.517 158 R N 0.336 120.821 120.500 -0.025 0.000 2.317 158 R HA 0.410 4.750 4.340 0.000 0.000 0.208 158 R C 1.275 177.548 176.300 -0.046 0.000 0.914 158 R CA 0.167 56.250 56.100 -0.028 0.000 1.060 158 R CB -0.714 29.575 30.300 -0.018 0.000 1.015 158 R HN 0.460 nan 8.270 nan 0.000 0.498 159 V N 0.781 120.659 119.914 -0.061 0.000 3.570 159 V HA 0.266 4.386 4.120 0.000 0.000 0.257 159 V C 0.892 176.914 176.094 -0.119 0.000 1.272 159 V CA 0.409 62.656 62.300 -0.088 0.000 1.079 159 V CB 0.323 32.091 31.823 -0.091 0.000 0.829 159 V HN 0.135 nan 8.190 nan 0.000 0.454 160 I N -2.794 117.710 120.570 -0.110 0.000 3.108 160 I HA 0.881 5.051 4.170 0.000 0.000 0.312 160 I C 0.474 176.529 176.117 -0.104 0.000 1.095 160 I CA -0.927 60.285 61.300 -0.146 0.000 1.000 160 I CB 1.532 39.418 38.000 -0.189 0.000 1.229 160 I HN 0.044 nan 8.210 nan 0.000 0.454 161 G N 1.104 109.833 108.800 -0.119 0.000 2.594 161 G HA2 0.173 4.133 3.960 0.000 0.000 0.243 161 G HA3 0.173 4.133 3.960 0.000 0.000 0.243 161 G C 0.459 175.338 174.900 -0.035 0.000 1.229 161 G CA -0.413 44.642 45.100 -0.074 0.000 0.843 161 G HN 0.913 nan 8.290 nan 0.000 0.578 162 R N -0.011 120.479 120.500 -0.016 0.000 2.094 162 R HA -0.109 4.231 4.340 0.000 0.000 0.239 162 R C 2.731 179.047 176.300 0.026 0.000 1.137 162 R CA 1.566 57.670 56.100 0.007 0.000 0.943 162 R CB -0.170 30.135 30.300 0.008 0.000 0.850 162 R HN 0.582 nan 8.270 nan 0.000 0.433 163 R N -0.355 120.162 120.500 0.029 0.000 2.096 163 R HA -0.101 4.239 4.340 0.000 0.000 0.235 163 R C 2.243 178.596 176.300 0.088 0.000 1.127 163 R CA 1.234 57.367 56.100 0.055 0.000 0.968 163 R CB -0.333 29.998 30.300 0.053 0.000 0.861 163 R HN 0.290 nan 8.270 nan 0.000 0.440 164 A N 0.914 123.785 122.820 0.084 0.000 1.898 164 A HA -0.109 4.211 4.320 0.000 0.000 0.216 164 A C 2.378 180.042 177.584 0.133 0.000 1.181 164 A CA 1.589 53.728 52.037 0.171 0.000 0.620 164 A CB -0.423 18.597 19.000 0.033 0.000 0.819 164 A HN 0.146 nan 8.150 nan 0.000 0.442 165 V N -1.030 118.920 119.914 0.061 0.000 2.453 165 V HA -0.165 3.955 4.120 0.000 0.000 0.247 165 V C 2.492 178.613 176.094 0.046 0.000 1.048 165 V CA 2.221 64.544 62.300 0.037 0.000 1.049 165 V CB -1.809 30.031 31.823 0.029 0.000 0.672 165 V HN 0.499 nan 8.190 nan 0.000 0.457 166 T N -0.435 114.160 114.554 0.069 0.000 2.746 166 T HA -0.156 4.194 4.350 0.000 0.000 0.267 166 T C 1.006 175.757 174.700 0.085 0.000 1.039 166 T CA 1.372 63.528 62.100 0.093 0.000 1.142 166 T CB -0.068 68.851 68.868 0.085 0.000 0.866 166 T HN 0.694 nan 8.240 nan 0.000 0.444 170 L N 1.219 122.441 121.223 -0.002 0.000 2.156 170 L HA -0.048 4.292 4.340 0.000 0.000 0.208 170 L C 2.818 179.717 176.870 0.048 0.000 1.095 170 L CA 2.115 57.017 54.840 0.103 0.000 0.770 170 L CB -0.288 41.859 42.059 0.146 0.000 0.914 170 L HN 0.742 nan 8.230 nan 0.000 0.439 171 T N -4.286 110.284 114.554 0.025 0.000 3.010 171 T HA 0.120 4.470 4.350 0.000 0.000 0.252 171 T C 1.566 176.253 174.700 -0.021 0.000 1.047 171 T CA 0.662 62.766 62.100 0.007 0.000 1.140 171 T CB 0.254 69.125 68.868 0.004 0.000 0.885 171 T HN 0.379 nan 8.240 nan 0.000 0.464 172 G N 1.802 110.589 108.800 -0.022 0.000 2.153 172 G HA2 -0.018 3.942 3.960 0.000 0.000 0.252 172 G HA3 -0.018 3.942 3.960 0.000 0.000 0.252 172 G C 0.318 175.195 174.900 -0.039 0.000 0.994 172 G CA 0.207 45.284 45.100 -0.038 0.000 0.698 172 G HN 1.172 nan 8.290 nan 0.000 0.521 173 A N -0.246 122.532 122.820 -0.070 0.000 2.296 173 A HA 0.798 5.118 4.320 0.000 0.000 0.264 173 A C 0.969 178.410 177.584 -0.239 0.000 1.097 173 A CA 0.896 52.798 52.037 -0.226 0.000 0.811 173 A CB 0.314 19.054 19.000 -0.433 0.000 1.072 173 A HN 1.719 nan 8.150 nan 0.000 0.495 174 T N -0.911 113.458 114.554 -0.307 0.000 2.767 174 T HA 0.609 4.959 4.350 0.000 0.000 0.288 174 T C -0.840 173.663 174.700 -0.328 0.000 0.963 174 T CA -0.152 61.843 62.100 -0.175 0.000 1.019 174 T CB 0.185 68.991 68.868 -0.103 0.000 0.923 174 T HN 0.353 nan 8.240 nan 0.000 0.468 175 Y N 1.759 122.007 120.300 -0.086 0.000 2.409 175 Y HA 0.457 5.007 4.550 0.000 0.000 0.339 175 Y C 0.620 176.626 175.900 0.177 0.000 1.033 175 Y CA -1.226 56.819 58.100 -0.091 0.000 1.094 175 Y CB 1.375 39.623 38.460 -0.353 0.000 1.210 175 Y HN 0.810 nan 8.280 nan 0.000 0.456 176 D N 0.534 121.130 120.400 0.326 0.000 2.433 176 D HA 0.369 5.009 4.640 0.000 0.000 0.255 176 D C 0.996 177.579 176.300 0.472 0.000 1.226 176 D CA -0.285 53.917 54.000 0.337 0.000 1.015 176 D CB 0.780 41.695 40.800 0.192 0.000 1.091 176 D HN 0.550 nan 8.370 nan 0.000 0.527 177 A N 0.042 123.109 122.820 0.412 0.000 1.940 177 A HA -0.217 4.103 4.320 0.000 0.000 0.219 177 A C 1.694 179.386 177.584 0.179 0.000 1.176 177 A CA 1.696 53.950 52.037 0.362 0.000 0.631 177 A CB -0.805 18.367 19.000 0.286 0.000 0.814 177 A HN 0.626 nan 8.150 nan 0.000 0.446 178 D N -1.614 118.891 120.400 0.176 0.000 2.117 178 D HA -0.176 4.464 4.640 0.000 0.000 0.197 178 D C 1.605 177.978 176.300 0.121 0.000 0.987 178 D CA 1.294 55.365 54.000 0.119 0.000 0.829 178 D CB -0.350 40.522 40.800 0.120 0.000 0.961 178 D HN 0.780 nan 8.370 nan 0.000 0.460 179 W N 1.815 123.137 121.300 0.036 0.000 2.409 179 W HA -0.033 4.627 4.660 0.000 0.000 0.299 179 W C 2.403 178.871 176.519 -0.086 0.000 1.203 179 W CA 1.954 59.310 57.345 0.018 0.000 1.298 179 W CB -0.192 29.343 29.460 0.126 0.000 1.127 179 W HN -0.062 nan 8.180 nan 0.000 0.528 180 A N 0.130 123.000 122.820 0.084 0.000 1.933 180 A HA -0.189 4.131 4.320 0.000 0.000 0.218 180 A C 1.894 179.257 177.584 -0.367 0.000 1.175 180 A CA 1.769 53.629 52.037 -0.295 0.000 0.628 180 A CB -1.057 17.523 19.000 -0.699 0.000 0.814 180 A HN 0.418 nan 8.150 nan 0.000 0.444 181 L N -0.407 120.679 121.223 -0.227 0.000 2.027 181 L HA 0.054 4.394 4.340 0.000 0.000 0.206 181 L C 2.570 179.301 176.870 -0.232 0.000 1.074 181 L CA 2.190 56.912 54.840 -0.195 0.000 0.745 181 L CB -0.754 41.246 42.059 -0.099 0.000 0.898 181 L HN 0.292 nan 8.230 nan 0.000 0.433 182 A N -0.929 121.736 122.820 -0.258 0.000 2.119 182 A HA 0.147 4.467 4.320 0.000 0.000 0.217 182 A C 2.250 179.588 177.584 -0.410 0.000 1.153 182 A CA 1.211 53.079 52.037 -0.282 0.000 0.692 182 A CB -0.793 18.061 19.000 -0.244 0.000 0.799 182 A HN 0.532 nan 8.150 nan 0.000 0.458 183 A N -1.919 120.541 122.820 -0.601 0.000 2.147 183 A HA 0.428 4.748 4.320 0.000 0.000 0.211 183 A C 1.747 179.067 177.584 -0.440 0.000 1.160 183 A CA 1.180 52.800 52.037 -0.695 0.000 0.781 183 A CB -0.554 17.687 19.000 -1.265 0.000 0.842 183 A HN 1.783 nan 8.150 nan 0.000 0.475 184 G N -1.385 107.198 108.800 -0.363 0.000 2.132 184 G HA2 -0.205 3.755 3.960 0.000 0.000 0.228 184 G HA3 -0.205 3.755 3.960 0.000 0.000 0.228 184 G C 0.635 175.369 174.900 -0.276 0.000 1.000 184 G CA 0.473 45.410 45.100 -0.271 0.000 0.693 184 G HN 0.662 nan 8.290 nan 0.000 0.515 185 L N 0.566 121.581 121.223 -0.347 0.000 2.131 185 L HA 0.471 4.811 4.340 0.000 0.000 0.206 185 L C 1.596 178.258 176.870 -0.347 0.000 1.087 185 L CA 1.925 56.555 54.840 -0.349 0.000 0.767 185 L CB -0.101 41.682 42.059 -0.460 0.000 0.917 185 L HN 0.611 nan 8.230 nan 0.000 0.441 186 I N -5.074 115.276 120.570 -0.366 0.000 2.957 186 I HA 0.371 4.541 4.170 0.000 0.000 0.310 186 I C 0.523 176.467 176.117 -0.289 0.000 1.063 186 I CA -0.768 60.339 61.300 -0.321 0.000 1.033 186 I CB 1.359 39.196 38.000 -0.271 0.000 1.230 186 I HN -0.152 nan 8.210 nan 0.000 0.447 187 N N 1.335 119.815 118.700 -0.367 0.000 2.368 187 N HA 0.128 4.868 4.740 0.000 0.000 0.176 187 N C 0.155 175.591 175.510 -0.124 0.000 1.021 187 N CA 0.572 53.446 53.050 -0.294 0.000 0.888 187 N CB 0.597 38.806 38.487 -0.463 0.000 0.995 187 N HN 0.547 nan 8.380 nan 0.000 0.437 188 R N -0.004 120.451 120.500 -0.074 0.000 2.664 188 R HA 0.394 4.734 4.340 0.000 0.000 0.266 188 R C -1.819 174.535 176.300 0.091 0.000 1.046 188 R CA -0.467 55.681 56.100 0.079 0.000 0.885 188 R CB 1.495 31.939 30.300 0.240 0.000 1.254 188 R HN -0.120 nan 8.270 nan 0.000 0.465 189 I N 4.554 125.152 120.570 0.047 0.000 2.354 189 I HA 0.375 4.545 4.170 0.000 0.000 0.292 189 I C -0.761 175.359 176.117 0.005 0.000 0.989 189 I CA -0.663 60.664 61.300 0.046 0.000 1.188 189 I CB 1.423 39.448 38.000 0.041 0.000 1.342 189 I HN 0.318 nan 8.210 nan 0.000 0.457 190 L N 7.724 128.945 121.223 -0.003 0.000 2.354 190 L HA 0.595 4.935 4.340 0.000 0.000 0.264 190 L C -2.457 174.402 176.870 -0.018 0.000 1.008 190 L CA -1.690 53.112 54.840 -0.063 0.000 0.819 190 L CB 1.832 43.793 42.059 -0.162 0.000 1.339 190 L HN 0.304 nan 8.230 nan 0.000 0.420 191 P HA 0.082 nan 4.420 nan 0.000 0.269 191 P C -0.034 177.272 177.300 0.010 0.000 1.209 191 P CA -0.184 62.916 63.100 0.000 0.000 0.776 191 P CB 0.668 32.366 31.700 -0.004 0.000 0.876 192 E N 2.197 122.411 120.200 0.023 0.000 2.108 192 E HA -0.273 4.077 4.350 0.000 0.000 0.203 192 E C 1.968 178.586 176.600 0.030 0.000 1.022 192 E CA 2.547 58.967 56.400 0.033 0.000 0.823 192 E CB -0.874 28.847 29.700 0.036 0.000 0.744 192 E HN 0.538 nan 8.360 nan 0.000 0.456 193 A N -0.099 122.733 122.820 0.021 0.000 2.067 193 A HA 0.176 4.496 4.320 0.000 0.000 0.217 193 A C 2.148 179.740 177.584 0.014 0.000 1.156 193 A CA 1.366 53.414 52.037 0.018 0.000 0.683 193 A CB -0.232 18.777 19.000 0.015 0.000 0.808 193 A HN 0.259 nan 8.150 nan 0.000 0.455 194 A N -0.949 121.875 122.820 0.008 0.000 2.095 194 A HA 0.300 4.620 4.320 0.000 0.000 0.212 194 A C 1.866 179.456 177.584 0.009 0.000 1.162 194 A CA 0.839 52.879 52.037 0.004 0.000 0.753 194 A CB -0.367 18.624 19.000 -0.015 0.000 0.840 194 A HN 0.486 nan 8.150 nan 0.000 0.468 195 L N 0.360 121.587 121.223 0.008 0.000 1.990 195 L HA -0.152 4.188 4.340 0.000 0.000 0.213 195 L C 2.614 179.497 176.870 0.023 0.000 1.072 195 L CA 2.431 57.283 54.840 0.021 0.000 0.755 195 L CB -0.846 41.239 42.059 0.043 0.000 0.889 195 L HN 0.341 nan 8.230 nan 0.000 0.432 196 A N -1.207 121.612 122.820 -0.000 0.000 1.858 196 A HA -0.255 4.065 4.320 0.000 0.000 0.216 196 A C 2.380 179.944 177.584 -0.034 0.000 1.190 196 A CA 2.791 54.802 52.037 -0.043 0.000 0.617 196 A CB -1.486 17.484 19.000 -0.050 0.000 0.827 196 A HN 0.648 nan 8.150 nan 0.000 0.443 197 T N -3.322 111.226 114.554 -0.009 0.000 2.867 197 T HA -0.202 4.148 4.350 0.000 0.000 0.268 197 T C 1.784 176.472 174.700 -0.019 0.000 1.057 197 T CA 1.817 63.909 62.100 -0.014 0.000 1.136 197 T CB -0.584 68.283 68.868 -0.002 0.000 0.874 197 T HN 0.633 nan 8.240 nan 0.000 0.466 198 H N 0.498 119.505 119.070 -0.105 0.000 2.421 198 H HA 0.114 4.670 4.556 0.000 0.000 0.298 198 H C 1.976 177.165 175.328 -0.231 0.000 1.087 198 H CA 1.463 57.415 56.048 -0.159 0.000 1.330 198 H CB -0.279 29.379 29.762 -0.173 0.000 1.388 198 H HN 0.254 nan 8.280 nan 0.000 0.526 199 V N 0.003 119.843 119.914 -0.123 0.000 2.488 199 V HA -0.108 4.012 4.120 0.000 0.000 0.246 199 V C 2.572 178.590 176.094 -0.127 0.000 1.046 199 V CA 1.300 63.502 62.300 -0.164 0.000 1.053 199 V CB -0.784 31.007 31.823 -0.054 0.000 0.679 199 V HN 0.641 nan 8.190 nan 0.000 0.458 200 A N -0.100 122.662 122.820 -0.097 0.000 1.930 200 A HA -0.213 4.107 4.320 0.000 0.000 0.217 200 A C 1.927 179.457 177.584 -0.090 0.000 1.175 200 A CA 1.959 53.951 52.037 -0.074 0.000 0.627 200 A CB -0.502 18.464 19.000 -0.057 0.000 0.815 200 A HN 0.518 nan 8.150 nan 0.000 0.443 201 D N -0.467 119.855 120.400 -0.130 0.000 2.123 201 D HA -0.084 4.556 4.640 0.000 0.000 0.200 201 D C 1.877 178.074 176.300 -0.171 0.000 0.976 201 D CA 0.953 54.866 54.000 -0.146 0.000 0.831 201 D CB -0.307 40.386 40.800 -0.178 0.000 0.974 201 D HN 0.384 nan 8.370 nan 0.000 0.469 202 L N 0.305 121.378 121.223 -0.250 0.000 2.056 202 L HA -0.089 4.251 4.340 0.000 0.000 0.207 202 L C 2.105 178.911 176.870 -0.107 0.000 1.078 202 L CA 1.409 56.115 54.840 -0.224 0.000 0.749 202 L CB -0.180 41.675 42.059 -0.340 0.000 0.901 202 L HN -0.024 nan 8.230 nan 0.000 0.433 203 A N -0.625 122.147 122.820 -0.080 0.000 1.969 203 A HA -0.058 4.262 4.320 0.000 0.000 0.218 203 A C 2.261 179.838 177.584 -0.012 0.000 1.169 203 A CA 1.343 53.366 52.037 -0.023 0.000 0.635 203 A CB -1.276 17.719 19.000 -0.009 0.000 0.810 203 A HN 0.518 nan 8.150 nan 0.000 0.445 204 G N -0.516 108.265 108.800 -0.032 0.000 2.402 204 G HA2 0.067 4.027 3.960 0.000 0.000 0.216 204 G HA3 0.067 4.027 3.960 0.000 0.000 0.216 204 G C 1.705 176.597 174.900 -0.012 0.000 1.162 204 G CA 1.195 46.285 45.100 -0.017 0.000 0.777 204 G HN 0.734 nan 8.290 nan 0.000 0.539 205 A N 0.367 123.165 122.820 -0.036 0.000 1.933 205 A HA 0.154 4.474 4.320 0.000 0.000 0.218 205 A C 2.383 179.954 177.584 -0.022 0.000 1.175 205 A CA 1.038 53.054 52.037 -0.036 0.000 0.628 205 A CB -0.337 18.628 19.000 -0.058 0.000 0.814 205 A HN 0.353 nan 8.150 nan 0.000 0.444 206 L N -1.060 120.155 121.223 -0.014 0.000 2.109 206 L HA -0.114 4.226 4.340 0.000 0.000 0.207 206 L C 2.943 179.822 176.870 0.014 0.000 1.086 206 L CA 0.908 55.746 54.840 -0.004 0.000 0.760 206 L CB -0.273 41.792 42.059 0.009 0.000 0.910 206 L HN 0.431 nan 8.230 nan 0.000 0.437 207 A N -0.594 122.260 122.820 0.057 0.000 2.067 207 A HA 0.030 4.350 4.320 0.000 0.000 0.217 207 A C 2.269 179.937 177.584 0.141 0.000 1.156 207 A CA 1.226 53.361 52.037 0.163 0.000 0.683 207 A CB -0.386 18.730 19.000 0.195 0.000 0.808 207 A HN 0.370 nan 8.150 nan 0.000 0.455 208 A N -0.698 122.154 122.820 0.054 0.000 2.218 208 A HA 0.188 4.508 4.320 0.000 0.000 0.209 208 A C 1.215 178.785 177.584 -0.023 0.000 1.168 208 A CA -0.203 51.849 52.037 0.025 0.000 0.804 208 A CB -0.053 18.954 19.000 0.012 0.000 0.834 208 A HN 0.320 nan 8.150 nan 0.000 0.482 209 R N 0.412 120.884 120.500 -0.047 0.000 2.637 209 R HA 0.099 4.439 4.340 0.000 0.000 0.269 209 R C -0.363 175.870 176.300 -0.111 0.000 1.089 209 R CA -0.643 55.413 56.100 -0.074 0.000 1.177 209 R CB -0.172 30.084 30.300 -0.074 0.000 1.091 209 R HN 0.286 nan 8.270 nan 0.000 0.540 210 N N 2.267 120.898 118.700 -0.115 0.000 2.423 210 N HA -0.080 4.660 4.740 0.000 0.000 0.275 210 N C 0.816 176.233 175.510 -0.156 0.000 1.283 210 N CA 0.356 53.328 53.050 -0.130 0.000 0.932 210 N CB 0.618 39.030 38.487 -0.124 0.000 1.185 210 N HN 0.252 nan 8.380 nan 0.000 0.483 211 Q N 2.991 122.676 119.800 -0.192 0.000 2.096 211 Q HA -0.155 4.185 4.340 0.000 0.000 0.204 211 Q C 1.618 177.536 176.000 -0.136 0.000 0.982 211 Q CA 1.757 57.436 55.803 -0.208 0.000 0.850 211 Q CB -0.603 27.932 28.738 -0.338 0.000 0.901 211 Q HN 0.767 nan 8.270 nan 0.000 0.422 212 A N 1.403 124.158 122.820 -0.108 0.000 1.883 212 A HA -0.130 4.190 4.320 0.000 0.000 0.217 212 A C -0.363 177.181 177.584 -0.067 0.000 1.186 212 A CA 1.422 53.420 52.037 -0.064 0.000 0.624 212 A CB -1.495 17.483 19.000 -0.037 0.000 0.822 212 A HN 0.293 nan 8.150 nan 0.000 0.444 213 P HA -0.028 nan 4.420 nan 0.000 0.225 213 P C 1.514 178.638 177.300 -0.292 0.000 1.156 213 P CA 0.386 63.287 63.100 -0.331 0.000 0.787 213 P CB 0.034 31.396 31.700 -0.563 0.000 0.802 214 L N -0.195 120.917 121.223 -0.185 0.000 2.027 214 L HA -0.083 4.257 4.340 0.000 0.000 0.206 214 L C 2.276 179.110 176.870 -0.060 0.000 1.074 214 L CA 1.922 56.690 54.840 -0.119 0.000 0.745 214 L CB -0.605 41.392 42.059 -0.105 0.000 0.898 214 L HN -0.234 nan 8.230 nan 0.000 0.433 215 R N -1.005 119.467 120.500 -0.046 0.000 2.073 215 R HA -0.043 4.297 4.340 0.000 0.000 0.229 215 R C 2.345 178.653 176.300 0.014 0.000 1.120 215 R CA 1.419 57.511 56.100 -0.012 0.000 0.967 215 R CB -0.244 30.049 30.300 -0.011 0.000 0.862 215 R HN 0.340 nan 8.270 nan 0.000 0.436 216 R N -0.448 120.076 120.500 0.040 0.000 2.115 216 R HA -0.001 4.339 4.340 0.000 0.000 0.226 216 R C 2.291 178.666 176.300 0.125 0.000 1.100 216 R CA 1.077 57.233 56.100 0.092 0.000 0.980 216 R CB -0.203 30.192 30.300 0.159 0.000 0.875 216 R HN 0.299 nan 8.270 nan 0.000 0.445 217 G N 1.071 109.946 108.800 0.126 0.000 2.403 217 G HA2 -0.215 3.745 3.960 0.000 0.000 0.216 217 G HA3 -0.215 3.745 3.960 0.000 0.000 0.216 217 G C 1.270 176.208 174.900 0.063 0.000 1.154 217 G CA 0.181 45.370 45.100 0.148 0.000 0.784 217 G HN 0.133 nan 8.290 nan 0.000 0.538 218 L N 0.395 121.630 121.223 0.020 0.000 2.240 218 L HA 0.234 4.574 4.340 0.000 0.000 0.211 218 L C 2.438 179.291 176.870 -0.029 0.000 1.106 218 L CA 1.683 56.518 54.840 -0.008 0.000 0.793 218 L CB -0.292 41.765 42.059 -0.004 0.000 0.927 218 L HN 0.372 nan 8.230 nan 0.000 0.446 219 E N -1.382 118.809 120.200 -0.015 0.000 2.072 219 E HA -0.181 4.169 4.350 0.000 0.000 0.191 219 E C 1.747 178.310 176.600 -0.060 0.000 0.985 219 E CA 1.554 57.932 56.400 -0.037 0.000 0.801 219 E CB 0.087 29.779 29.700 -0.012 0.000 0.750 219 E HN 0.476 nan 8.360 nan 0.000 0.452 220 T N 1.498 116.041 114.554 -0.019 0.000 2.857 220 T HA -0.130 4.220 4.350 0.000 0.000 0.266 220 T C 1.737 176.369 174.700 -0.113 0.000 1.048 220 T CA 0.871 62.970 62.100 -0.002 0.000 1.139 220 T CB -0.195 68.722 68.868 0.080 0.000 0.874 220 T HN 0.102 nan 8.240 nan 0.000 0.455 221 L N 2.294 123.405 121.223 -0.186 0.000 1.994 221 L HA -0.061 4.279 4.340 0.000 0.000 0.208 221 L C 1.910 178.460 176.870 -0.534 0.000 1.071 221 L CA 1.790 56.339 54.840 -0.486 0.000 0.745 221 L CB -0.928 41.013 42.059 -0.197 0.000 0.892 221 L HN 0.088 nan 8.230 nan 0.000 0.431 222 N N -0.083 118.458 118.700 -0.264 0.000 2.166 222 N HA -0.166 4.574 4.740 0.000 0.000 0.186 222 N C 1.973 177.360 175.510 -0.204 0.000 1.019 222 N CA 1.424 54.360 53.050 -0.189 0.000 0.856 222 N CB -0.274 38.143 38.487 -0.117 0.000 0.993 222 N HN 0.429 nan 8.380 nan 0.000 0.426 223 R N -0.073 120.300 120.500 -0.212 0.000 2.062 223 R HA -0.082 4.258 4.340 0.000 0.000 0.229 223 R C 1.998 178.255 176.300 -0.072 0.000 1.128 223 R CA 1.322 57.336 56.100 -0.143 0.000 0.960 223 R CB -0.388 29.851 30.300 -0.101 0.000 0.855 223 R HN 0.542 nan 8.270 nan 0.000 0.432 224 H N -0.303 118.731 119.070 -0.060 0.000 2.546 224 H HA 0.039 4.595 4.556 0.000 0.000 0.277 224 H C 1.566 176.855 175.328 -0.065 0.000 1.004 224 H CA 0.801 56.808 56.048 -0.067 0.000 1.231 224 H CB -0.398 29.310 29.762 -0.090 0.000 1.382 224 H HN 0.120 nan 8.280 nan 0.000 0.580 225 L N 0.210 121.414 121.223 -0.032 0.000 2.376 225 L HA 0.007 4.348 4.340 0.000 0.000 0.219 225 L C 1.161 178.040 176.870 0.015 0.000 1.133 225 L CA 1.092 55.939 54.840 0.011 0.000 0.816 225 L CB -0.058 41.957 42.059 -0.074 0.000 0.933 225 L HN 0.399 nan 8.230 nan 0.000 0.449 226 E N -0.311 119.894 120.200 0.008 0.000 2.496 226 E HA 0.281 4.631 4.350 0.000 0.000 0.200 226 E C -0.331 176.280 176.600 0.019 0.000 1.016 226 E CA -0.080 56.328 56.400 0.013 0.000 0.962 226 E CB 0.563 30.270 29.700 0.013 0.000 1.071 226 E HN 0.343 nan 8.360 nan 0.000 0.457 227 L N 0.537 121.777 121.223 0.028 0.000 2.350 227 L HA 0.518 4.858 4.340 0.000 0.000 0.260 227 L C -2.429 174.449 176.870 0.014 0.000 1.015 227 L CA -2.426 52.427 54.840 0.023 0.000 0.821 227 L CB 1.728 43.805 42.059 0.029 0.000 1.370 227 L HN -0.175 nan 8.230 nan 0.000 0.416 228 P HA 0.103 nan 4.420 nan 0.000 0.274 228 P C 0.713 178.006 177.300 -0.012 0.000 1.237 228 P CA -0.553 62.549 63.100 0.003 0.000 0.793 228 P CB 0.785 32.491 31.700 0.010 0.000 0.977 229 L N 1.142 122.356 121.223 -0.016 0.000 2.081 229 L HA -0.206 4.134 4.340 0.000 0.000 0.212 229 L C 1.952 178.847 176.870 0.041 0.000 1.080 229 L CA 2.056 56.875 54.840 -0.035 0.000 0.754 229 L CB -0.486 41.581 42.059 0.014 0.000 0.893 229 L HN 0.557 nan 8.230 nan 0.000 0.433 230 E N -0.099 120.142 120.200 0.069 0.000 2.031 230 E HA -0.250 4.100 4.350 0.000 0.000 0.193 230 E C 1.998 178.645 176.600 0.078 0.000 0.994 230 E CA 1.454 57.909 56.400 0.092 0.000 0.800 230 E CB -0.032 29.698 29.700 0.050 0.000 0.752 230 E HN 0.641 nan 8.360 nan 0.000 0.447 231 Q N -0.567 119.255 119.800 0.037 0.000 2.297 231 Q HA 0.010 4.350 4.340 0.000 0.000 0.204 231 Q C 1.980 177.986 176.000 0.010 0.000 0.962 231 Q CA 0.797 56.615 55.803 0.026 0.000 0.879 231 Q CB 0.063 28.812 28.738 0.018 0.000 0.947 231 Q HN 0.211 nan 8.270 nan 0.000 0.462 232 A N 0.176 122.975 122.820 -0.036 0.000 1.929 232 A HA -0.156 4.164 4.320 0.000 0.000 0.216 232 A C 1.530 179.000 177.584 -0.190 0.000 1.176 232 A CA 0.936 52.892 52.037 -0.135 0.000 0.628 232 A CB -0.496 18.335 19.000 -0.281 0.000 0.816 232 A HN 0.287 nan 8.150 nan 0.000 0.444 233 Y N -0.198 120.041 120.300 -0.103 0.000 2.314 233 Y HA 0.064 4.614 4.550 -0.000 0.000 0.293 233 Y C 2.786 178.649 175.900 -0.062 0.000 1.129 233 Y CA 0.346 58.389 58.100 -0.095 0.000 1.201 233 Y CB -0.437 37.975 38.460 -0.080 0.000 0.999 233 Y HN 0.328 nan 8.280 nan 0.000 0.541 234 A N -0.747 122.140 122.820 0.111 0.000 1.969 234 A HA -0.118 4.202 4.320 0.000 0.000 0.218 234 A C 2.119 179.724 177.584 0.034 0.000 1.169 234 A CA 1.467 53.538 52.037 0.056 0.000 0.635 234 A CB -0.774 18.249 19.000 0.038 0.000 0.810 234 A HN 0.423 nan 8.150 nan 0.000 0.445 235 L N -0.977 120.263 121.223 0.028 0.000 2.127 235 L HA 0.243 4.583 4.340 0.000 0.000 0.203 235 L C 2.521 179.404 176.870 0.021 0.000 1.080 235 L CA 1.848 56.701 54.840 0.022 0.000 0.768 235 L CB -0.548 41.529 42.059 0.030 0.000 0.924 235 L HN 0.246 nan 8.230 nan 0.000 0.444 236 A N -1.259 121.572 122.820 0.018 0.000 1.929 236 A HA -0.107 4.213 4.320 0.000 0.000 0.216 236 A C 2.178 179.772 177.584 0.017 0.000 1.176 236 A CA 1.884 53.931 52.037 0.018 0.000 0.628 236 A CB -1.109 17.862 19.000 -0.048 0.000 0.816 236 A HN 0.485 nan 8.150 nan 0.000 0.444 237 T N 0.936 115.516 114.554 0.043 0.000 2.684 237 T HA -0.090 4.260 4.350 0.000 0.000 0.267 237 T C -0.159 174.526 174.700 -0.025 0.000 1.036 237 T CA 1.942 64.053 62.100 0.018 0.000 1.148 237 T CB -1.228 67.652 68.868 0.020 0.000 0.863 237 T HN 0.431 nan 8.240 nan 0.000 0.436 238 P HA 0.124 nan 4.420 nan 0.000 0.225 238 P C 0.531 177.788 177.300 -0.071 0.000 1.156 238 P CA 0.321 63.400 63.100 -0.035 0.000 0.787 238 P CB -0.030 31.658 31.700 -0.020 0.000 0.802 242 E N 0.245 120.457 120.200 0.019 0.000 2.110 242 E HA -0.242 4.108 4.350 0.000 0.000 0.193 242 E C 2.020 178.718 176.600 0.165 0.000 0.988 242 E CA 1.706 58.138 56.400 0.054 0.000 0.804 242 E CB 0.007 29.710 29.700 0.004 0.000 0.745 242 E HN 0.723 nan 8.360 nan 0.000 0.458 243 H N -0.761 118.384 119.070 0.125 0.000 2.387 243 H HA -0.047 4.510 4.556 0.000 0.000 0.299 243 H C 0.641 175.950 175.328 -0.031 0.000 1.090 243 H CA 0.726 56.804 56.048 0.049 0.000 1.332 243 H CB -0.456 29.348 29.762 0.070 0.000 1.386 243 H HN 0.061 nan 8.280 nan 0.000 0.516 247 P HA 0.416 nan 4.420 nan 0.000 0.252 247 P C -0.386 176.894 177.300 -0.033 0.000 1.694 247 P CA 0.153 63.244 63.100 -0.015 0.000 1.163 247 P CB 0.283 31.978 31.700 -0.009 0.000 1.934 248 G N 0.000 108.772 108.800 -0.047 0.000 5.446 248 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 248 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 248 G CA 0.000 45.060 45.100 -0.066 0.000 0.502 248 G HN 0.000 nan 8.290 nan 0.000 0.925