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 2ide_1_L DATA FIRST_RESID 9 DATA SEQUENCE GRPRMVDVTE KPETFRTATA EAFVELTEEA LSALEKGGVG KGDPLVVAQL DATA SEQUENCE AGILAAKKTA DLIPLCHPLP LTGVEVRVEL LKAEKRVRIE ATVKTKAETG DATA SEQUENCE VEMEAMTACA VAALTVYDML KAASKGLVIS QVRLLHKAGG KSGEWRRE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 9 G C 0.000 174.895 174.900 -0.008 0.000 0.946 9 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 10 R N 0.650 121.145 120.500 -0.009 0.000 2.532 10 R HA 0.708 5.048 4.340 0.000 0.000 0.272 10 R C -2.622 173.670 176.300 -0.013 0.000 1.032 10 R CA -1.239 54.855 56.100 -0.011 0.000 1.089 10 R CB -0.061 30.233 30.300 -0.010 0.000 1.098 10 R HN -0.107 nan 8.270 nan 0.000 0.526 11 P HA 0.093 nan 4.420 nan 0.000 0.268 11 P C -1.266 176.020 177.300 -0.023 0.000 1.205 11 P CA -0.180 62.908 63.100 -0.021 0.000 0.771 11 P CB 0.533 32.219 31.700 -0.024 0.000 0.858 12 R N 1.453 121.937 120.500 -0.027 0.000 2.561 12 R HA 0.501 4.841 4.340 0.000 0.000 0.266 12 R C -1.010 175.266 176.300 -0.041 0.000 1.091 12 R CA -0.888 55.195 56.100 -0.028 0.000 0.927 12 R CB 1.021 31.313 30.300 -0.014 0.000 1.240 12 R HN 0.321 nan 8.270 nan 0.000 0.449 13 M N 4.296 123.857 119.600 -0.065 0.000 2.193 13 M HA 0.161 4.641 4.480 0.000 0.000 0.342 13 M C -0.570 175.724 176.300 -0.010 0.000 1.413 13 M CA -0.625 54.599 55.300 -0.127 0.000 1.191 13 M CB 0.905 33.360 32.600 -0.242 0.000 1.633 13 M HN 0.599 nan 8.290 nan 0.000 0.458 14 V N 4.840 124.794 119.914 0.066 0.000 2.742 14 V HA -0.172 3.948 4.120 0.000 0.000 0.302 14 V C 0.488 176.706 176.094 0.207 0.000 1.133 14 V CA 0.805 63.182 62.300 0.128 0.000 1.284 14 V CB -0.273 31.632 31.823 0.136 0.000 0.850 14 V HN 0.744 nan 8.190 nan 0.000 0.494 15 D N 4.726 125.190 120.400 0.107 0.000 2.336 15 D HA 0.221 4.861 4.640 0.000 0.000 0.249 15 D C 0.502 176.826 176.300 0.040 0.000 1.213 15 D CA -0.161 53.891 54.000 0.088 0.000 0.870 15 D CB 1.329 42.155 40.800 0.044 0.000 1.076 15 D HN 0.415 nan 8.370 nan 0.000 0.483 16 V N 1.294 121.212 119.914 0.007 0.000 3.085 16 V HA 0.158 4.278 4.120 0.000 0.000 0.345 16 V C 1.489 177.552 176.094 -0.052 0.000 1.397 16 V CA -0.192 62.067 62.300 -0.068 0.000 1.165 16 V CB -0.132 31.571 31.823 -0.200 0.000 1.153 16 V HN 0.386 nan 8.190 nan 0.000 0.495 17 T N 1.464 116.008 114.554 -0.016 0.000 2.737 17 T HA -0.195 4.155 4.350 0.000 0.000 0.269 17 T C 1.438 176.128 174.700 -0.018 0.000 1.040 17 T CA 2.535 64.629 62.100 -0.011 0.000 1.142 17 T CB -0.183 68.687 68.868 0.004 0.000 0.861 17 T HN 0.758 nan 8.240 nan 0.000 0.456 18 E N 0.264 120.452 120.200 -0.019 0.000 2.479 18 E HA 0.116 4.466 4.350 0.000 0.000 0.193 18 E C 0.366 176.949 176.600 -0.027 0.000 1.049 18 E CA 0.037 56.426 56.400 -0.020 0.000 0.870 18 E CB 0.300 29.992 29.700 -0.014 0.000 0.944 18 E HN 0.437 nan 8.360 nan 0.000 0.492 19 K N 2.514 122.893 120.400 -0.036 0.000 2.202 19 K HA 0.175 4.495 4.320 0.000 0.000 0.264 19 K C -2.209 174.363 176.600 -0.046 0.000 1.010 19 K CA -1.574 54.687 56.287 -0.043 0.000 0.940 19 K CB 0.402 32.868 32.500 -0.056 0.000 0.983 19 K HN -0.052 nan 8.250 nan 0.000 0.475 20 P HA 0.111 nan 4.420 nan 0.000 0.277 20 P C -1.075 176.188 177.300 -0.061 0.000 1.240 20 P CA -0.318 62.750 63.100 -0.054 0.000 0.798 20 P CB 0.757 32.421 31.700 -0.060 0.000 0.979 21 E N 0.670 120.832 120.200 -0.063 0.000 2.223 21 E HA 0.292 4.643 4.350 0.000 0.000 0.282 21 E C 0.153 176.692 176.600 -0.103 0.000 1.046 21 E CA -0.069 56.296 56.400 -0.058 0.000 0.857 21 E CB 0.634 30.314 29.700 -0.034 0.000 1.055 21 E HN 0.492 nan 8.360 nan 0.000 0.409 22 T N -0.264 114.239 114.554 -0.084 0.000 2.901 22 T HA 0.450 4.800 4.350 0.000 0.000 0.293 22 T C -0.179 174.524 174.700 0.005 0.000 1.084 22 T CA -0.853 61.157 62.100 -0.151 0.000 1.008 22 T CB 0.579 69.384 68.868 -0.106 0.000 1.170 22 T HN 0.233 nan 8.240 nan 0.000 0.509 23 F N 1.227 121.178 119.950 0.001 0.000 2.504 23 F HA 0.472 4.999 4.527 -0.000 0.000 0.369 23 F C 1.368 177.173 175.800 0.009 0.000 1.082 23 F CA -0.818 57.187 58.000 0.007 0.000 1.216 23 F CB 0.706 39.714 39.000 0.013 0.000 1.108 23 F HN 0.274 nan 8.300 nan 0.000 0.554 24 R N 1.469 122.092 120.500 0.204 0.000 2.795 24 R HA 0.690 5.030 4.340 0.000 0.000 0.275 24 R C -1.133 175.220 176.300 0.089 0.000 0.981 24 R CA -0.911 55.255 56.100 0.111 0.000 0.917 24 R CB 2.604 32.942 30.300 0.064 0.000 1.202 24 R HN 0.503 nan 8.270 nan 0.000 0.469 25 T N 0.305 114.904 114.554 0.076 0.000 2.923 25 T HA 0.751 5.101 4.350 0.000 0.000 0.311 25 T C -1.576 173.168 174.700 0.074 0.000 1.183 25 T CA -0.806 61.345 62.100 0.085 0.000 1.020 25 T CB 2.064 71.011 68.868 0.131 0.000 1.165 25 T HN 0.676 nan 8.240 nan 0.000 0.482 26 A N 1.528 124.401 122.820 0.087 0.000 2.520 26 A HA 0.833 5.153 4.320 0.000 0.000 0.298 26 A C -0.769 176.884 177.584 0.116 0.000 1.051 26 A CA -0.760 51.329 52.037 0.087 0.000 0.690 26 A CB 1.748 20.769 19.000 0.036 0.000 1.281 26 A HN 0.669 nan 8.150 nan 0.000 0.402 27 T N 1.025 115.674 114.554 0.159 0.000 2.881 27 T HA 0.767 5.117 4.350 0.000 0.000 0.290 27 T C -0.151 174.622 174.700 0.123 0.000 1.000 27 T CA 0.254 62.432 62.100 0.130 0.000 0.978 27 T CB 1.606 70.563 68.868 0.148 0.000 0.997 27 T HN 1.596 nan 8.240 nan 0.000 0.443 28 A N 2.711 125.572 122.820 0.068 0.000 2.486 28 A HA 0.989 5.309 4.320 0.000 0.000 0.289 28 A C -0.915 176.672 177.584 0.005 0.000 1.176 28 A CA -0.896 51.174 52.037 0.055 0.000 0.757 28 A CB 1.608 20.627 19.000 0.031 0.000 1.337 28 A HN 0.896 nan 8.150 nan 0.000 0.423 29 E N -0.864 119.323 120.200 -0.020 0.000 2.433 29 E HA 0.768 5.118 4.350 0.000 0.000 0.278 29 E C -0.934 175.562 176.600 -0.172 0.000 0.976 29 E CA -0.786 55.532 56.400 -0.137 0.000 0.793 29 E CB 1.986 31.582 29.700 -0.173 0.000 1.311 29 E HN 1.485 nan 8.360 nan 0.000 0.460 30 A N 1.147 123.755 122.820 -0.353 0.000 2.587 30 A HA 0.776 5.096 4.320 0.000 0.000 0.293 30 A C -1.874 175.402 177.584 -0.513 0.000 1.087 30 A CA -0.795 51.094 52.037 -0.246 0.000 0.692 30 A CB 1.092 20.035 19.000 -0.096 0.000 1.291 30 A HN 0.463 nan 8.150 nan 0.000 0.407 31 F N -0.224 119.741 119.950 0.025 0.000 2.588 31 F HA 0.628 5.155 4.527 -0.000 0.000 0.310 31 F C -0.257 175.560 175.800 0.028 0.000 1.082 31 F CA -0.760 57.255 58.000 0.026 0.000 0.929 31 F CB 2.655 41.670 39.000 0.023 0.000 1.254 31 F HN 0.309 nan 8.300 nan 0.000 0.455 32 V N 1.766 121.814 119.914 0.224 0.000 2.407 32 V HA 0.298 4.418 4.120 0.000 0.000 0.291 32 V C -0.515 175.666 176.094 0.144 0.000 1.018 32 V CA -1.018 61.375 62.300 0.154 0.000 0.842 32 V CB 1.474 33.370 31.823 0.122 0.000 0.996 32 V HN 0.688 nan 8.190 nan 0.000 0.426 33 E N 5.076 125.346 120.200 0.117 0.000 2.316 33 E HA 0.468 4.818 4.350 0.000 0.000 0.275 33 E C -0.959 175.687 176.600 0.076 0.000 1.029 33 E CA -0.271 56.178 56.400 0.082 0.000 0.871 33 E CB 1.328 31.062 29.700 0.056 0.000 1.022 33 E HN 0.493 nan 8.360 nan 0.000 0.418 34 L N 2.414 123.673 121.223 0.060 0.000 2.331 34 L HA 0.365 4.705 4.340 0.000 0.000 0.275 34 L C 0.767 177.658 176.870 0.035 0.000 1.022 34 L CA -0.851 54.018 54.840 0.049 0.000 0.812 34 L CB 1.499 43.583 42.059 0.042 0.000 1.257 34 L HN 0.602 nan 8.230 nan 0.000 0.435 35 T N -2.853 111.719 114.554 0.030 0.000 2.862 35 T HA 0.162 4.512 4.350 0.000 0.000 0.276 35 T C 0.776 175.485 174.700 0.015 0.000 0.974 35 T CA -0.573 61.540 62.100 0.022 0.000 0.966 35 T CB 1.742 70.621 68.868 0.019 0.000 1.072 35 T HN 0.586 nan 8.240 nan 0.000 0.538 36 E N 0.389 120.595 120.200 0.011 0.000 2.110 36 E HA -0.115 4.235 4.350 0.000 0.000 0.193 36 E C 1.919 178.522 176.600 0.005 0.000 0.988 36 E CA 1.489 57.894 56.400 0.008 0.000 0.804 36 E CB -0.399 29.305 29.700 0.006 0.000 0.745 36 E HN 0.797 nan 8.360 nan 0.000 0.458 37 E N -0.165 120.037 120.200 0.004 0.000 2.077 37 E HA -0.112 4.238 4.350 0.000 0.000 0.193 37 E C 1.928 178.526 176.600 -0.004 0.000 0.989 37 E CA 1.400 57.800 56.400 -0.001 0.000 0.800 37 E CB -0.345 29.353 29.700 -0.003 0.000 0.746 37 E HN 0.358 nan 8.360 nan 0.000 0.452 38 A N 0.753 123.572 122.820 -0.002 0.000 1.930 38 A HA -0.088 4.232 4.320 0.000 0.000 0.217 38 A C 2.153 179.738 177.584 0.002 0.000 1.175 38 A CA 0.797 52.832 52.037 -0.005 0.000 0.627 38 A CB -0.547 18.453 19.000 0.000 0.000 0.815 38 A HN 0.256 nan 8.150 nan 0.000 0.443 39 L N -0.365 120.863 121.223 0.008 0.000 2.017 39 L HA -0.155 4.185 4.340 0.000 0.000 0.208 39 L C 2.666 179.539 176.870 0.006 0.000 1.073 39 L CA 1.875 56.721 54.840 0.011 0.000 0.745 39 L CB -0.323 41.744 42.059 0.014 0.000 0.894 39 L HN 0.389 nan 8.230 nan 0.000 0.432 40 S N 0.025 115.727 115.700 0.003 0.000 2.356 40 S HA -0.177 4.293 4.470 0.000 0.000 0.223 40 S C 2.088 176.687 174.600 -0.001 0.000 1.032 40 S CA 1.223 59.423 58.200 0.001 0.000 1.005 40 S CB -0.385 62.815 63.200 -0.000 0.000 0.867 40 S HN 0.615 nan 8.310 nan 0.000 0.449 41 A N 1.574 124.391 122.820 -0.005 0.000 1.883 41 A HA -0.084 4.236 4.320 0.000 0.000 0.217 41 A C 2.142 179.722 177.584 -0.006 0.000 1.186 41 A CA 1.350 53.382 52.037 -0.008 0.000 0.624 41 A CB -0.905 18.086 19.000 -0.015 0.000 0.822 41 A HN 0.453 nan 8.150 nan 0.000 0.444 42 L N -0.466 120.755 121.223 -0.003 0.000 2.042 42 L HA -0.235 4.105 4.340 0.000 0.000 0.210 42 L C 2.584 179.455 176.870 0.002 0.000 1.076 42 L CA 2.120 56.960 54.840 0.000 0.000 0.749 42 L CB -0.475 41.588 42.059 0.006 0.000 0.893 42 L HN 0.555 nan 8.230 nan 0.000 0.432 43 E N -0.420 119.782 120.200 0.003 0.000 2.204 43 E HA -0.223 4.127 4.350 0.000 0.000 0.194 43 E C 1.586 178.187 176.600 0.001 0.000 0.989 43 E CA 0.797 57.199 56.400 0.003 0.000 0.824 43 E CB 0.043 29.746 29.700 0.004 0.000 0.756 43 E HN 0.463 nan 8.360 nan 0.000 0.477 44 K N -0.374 120.026 120.400 -0.001 0.000 2.458 44 K HA 0.080 4.400 4.320 0.000 0.000 0.194 44 K C 0.780 177.379 176.600 -0.003 0.000 1.024 44 K CA 0.427 56.713 56.287 -0.002 0.000 1.108 44 K CB 0.764 33.262 32.500 -0.003 0.000 0.846 44 K HN 0.232 nan 8.250 nan 0.000 0.518 45 G N 0.462 109.261 108.800 -0.003 0.000 2.159 45 G HA2 -0.167 3.793 3.960 0.000 0.000 0.227 45 G HA3 -0.167 3.793 3.960 0.000 0.000 0.227 45 G C 0.380 175.277 174.900 -0.006 0.000 0.986 45 G CA -0.197 44.901 45.100 -0.003 0.000 0.651 45 G HN 0.697 nan 8.290 nan 0.000 0.523 46 G N -2.348 106.447 108.800 -0.008 0.000 2.362 46 G HA2 0.305 4.265 3.960 0.000 0.000 0.517 46 G HA3 0.305 4.265 3.960 0.000 0.000 0.517 46 G C 0.643 175.533 174.900 -0.016 0.000 1.256 46 G CA 1.040 46.132 45.100 -0.013 0.000 1.027 46 G HN 1.755 nan 8.290 nan 0.000 0.491 47 V N -2.582 117.319 119.914 -0.022 0.000 3.483 47 V HA 0.652 4.772 4.120 0.000 0.000 0.301 47 V C 1.620 177.702 176.094 -0.020 0.000 1.389 47 V CA 1.513 63.799 62.300 -0.024 0.000 1.101 47 V CB -0.105 31.697 31.823 -0.035 0.000 0.971 47 V HN 2.988 nan 8.190 nan 0.000 0.434 48 G N 0.975 109.766 108.800 -0.016 0.000 2.255 48 G HA2 -0.202 3.758 3.960 0.000 0.000 0.196 48 G HA3 -0.202 3.758 3.960 0.000 0.000 0.196 48 G C 0.667 175.559 174.900 -0.012 0.000 0.998 48 G CA 0.178 45.270 45.100 -0.013 0.000 0.656 48 G HN 0.478 nan 8.290 nan 0.000 0.490 49 K N 0.627 121.018 120.400 -0.015 0.000 2.393 49 K HA 0.489 4.809 4.320 0.000 0.000 0.193 49 K C 1.175 177.770 176.600 -0.010 0.000 1.026 49 K CA 0.684 56.963 56.287 -0.013 0.000 1.064 49 K CB 0.650 33.139 32.500 -0.017 0.000 0.833 49 K HN 1.313 nan 8.250 nan 0.000 0.521 50 G N 1.456 110.251 108.800 -0.009 0.000 2.423 50 G HA2 -0.181 3.779 3.960 0.000 0.000 0.684 50 G HA3 -0.181 3.779 3.960 0.000 0.000 0.684 50 G C -1.731 173.165 174.900 -0.006 0.000 1.309 50 G CA -0.973 44.123 45.100 -0.007 0.000 0.950 50 G HN 0.124 nan 8.290 nan 0.000 0.587 51 D N 0.887 121.284 120.400 -0.004 0.000 2.389 51 D HA 0.244 4.884 4.640 0.000 0.000 0.263 51 D C -0.643 175.656 176.300 -0.002 0.000 1.255 51 D CA -1.070 52.928 54.000 -0.003 0.000 0.914 51 D CB 1.233 42.032 40.800 -0.001 0.000 1.116 51 D HN 0.009 nan 8.370 nan 0.000 0.502 52 P HA -0.135 nan 4.420 nan 0.000 0.216 52 P C 1.625 178.927 177.300 0.005 0.000 1.153 52 P CA 0.987 64.087 63.100 -0.000 0.000 0.858 52 P CB 0.224 31.923 31.700 -0.001 0.000 0.789 53 L N -1.712 119.513 121.223 0.004 0.000 2.109 53 L HA -0.095 4.245 4.340 0.000 0.000 0.207 53 L C 2.336 179.207 176.870 0.002 0.000 1.086 53 L CA 1.116 55.959 54.840 0.004 0.000 0.760 53 L CB -1.136 40.926 42.059 0.005 0.000 0.910 53 L HN -0.123 nan 8.230 nan 0.000 0.437 54 V N -0.370 119.544 119.914 0.001 0.000 2.307 54 V HA -0.211 3.909 4.120 0.000 0.000 0.245 54 V C 2.495 178.590 176.094 0.001 0.000 1.045 54 V CA 1.384 63.684 62.300 -0.000 0.000 1.024 54 V CB -0.150 31.672 31.823 -0.000 0.000 0.651 54 V HN 0.172 nan 8.190 nan 0.000 0.449 55 V N 0.409 120.324 119.914 0.002 0.000 2.343 55 V HA -0.252 3.868 4.120 0.000 0.000 0.247 55 V C 2.708 178.806 176.094 0.005 0.000 1.051 55 V CA 2.037 64.339 62.300 0.003 0.000 1.036 55 V CB -1.154 30.671 31.823 0.003 0.000 0.654 55 V HN 0.555 nan 8.190 nan 0.000 0.451 56 A N -0.869 121.955 122.820 0.007 0.000 1.933 56 A HA -0.264 4.056 4.320 0.000 0.000 0.218 56 A C 2.261 179.846 177.584 0.002 0.000 1.175 56 A CA 1.847 53.889 52.037 0.009 0.000 0.628 56 A CB -0.519 18.489 19.000 0.012 0.000 0.814 56 A HN 0.509 nan 8.150 nan 0.000 0.444 57 Q N -0.244 119.555 119.800 -0.001 0.000 2.084 57 Q HA -0.111 4.229 4.340 0.000 0.000 0.202 57 Q C 2.051 178.049 176.000 -0.003 0.000 0.978 57 Q CA 1.315 57.115 55.803 -0.005 0.000 0.844 57 Q CB -0.272 28.462 28.738 -0.006 0.000 0.898 57 Q HN 0.674 nan 8.270 nan 0.000 0.426 58 L N 0.108 121.331 121.223 -0.001 0.000 2.093 58 L HA -0.132 4.208 4.340 0.000 0.000 0.208 58 L C 2.397 179.268 176.870 0.001 0.000 1.085 58 L CA 1.108 55.948 54.840 -0.001 0.000 0.755 58 L CB -0.608 41.451 42.059 0.000 0.000 0.904 58 L HN 0.214 nan 8.230 nan 0.000 0.435 59 A N -0.069 122.753 122.820 0.003 0.000 1.978 59 A HA -0.157 4.163 4.320 0.000 0.000 0.220 59 A C 2.291 179.877 177.584 0.003 0.000 1.170 59 A CA 1.678 53.718 52.037 0.005 0.000 0.636 59 A CB -1.040 17.966 19.000 0.009 0.000 0.810 59 A HN 0.485 nan 8.150 nan 0.000 0.448 60 G N 0.043 108.843 108.800 -0.000 0.000 2.402 60 G HA2 -0.170 3.790 3.960 0.000 0.000 0.216 60 G HA3 -0.170 3.790 3.960 0.000 0.000 0.216 60 G C 1.520 176.418 174.900 -0.003 0.000 1.162 60 G CA 1.094 46.192 45.100 -0.003 0.000 0.777 60 G HN 0.485 nan 8.290 nan 0.000 0.539 61 I N 0.380 120.948 120.570 -0.003 0.000 2.226 61 I HA -0.130 4.040 4.170 0.000 0.000 0.245 61 I C 2.700 178.817 176.117 0.000 0.000 1.100 61 I CA 0.685 61.984 61.300 -0.002 0.000 1.374 61 I CB -0.217 37.782 38.000 -0.002 0.000 1.057 61 I HN 0.120 nan 8.210 nan 0.000 0.413 62 L N 0.489 121.712 121.223 0.001 0.000 2.083 62 L HA -0.198 4.142 4.340 0.000 0.000 0.209 62 L C 2.836 179.707 176.870 0.002 0.000 1.083 62 L CA 1.313 56.154 54.840 0.002 0.000 0.752 62 L CB -0.725 41.335 42.059 0.002 0.000 0.899 62 L HN 0.242 nan 8.230 nan 0.000 0.433 63 A N 0.021 122.842 122.820 0.002 0.000 1.933 63 A HA -0.152 4.168 4.320 0.000 0.000 0.218 63 A C 2.561 180.146 177.584 0.001 0.000 1.175 63 A CA 1.595 53.633 52.037 0.001 0.000 0.628 63 A CB -0.676 18.324 19.000 0.001 0.000 0.814 63 A HN 0.392 nan 8.150 nan 0.000 0.444 64 A N -0.116 122.705 122.820 0.001 0.000 1.908 64 A HA -0.211 4.109 4.320 0.000 0.000 0.218 64 A C 2.112 179.699 177.584 0.005 0.000 1.181 64 A CA 1.920 53.959 52.037 0.003 0.000 0.627 64 A CB -0.448 18.554 19.000 0.003 0.000 0.818 64 A HN 0.530 nan 8.150 nan 0.000 0.445 65 K N -0.489 119.914 120.400 0.005 0.000 2.211 65 K HA -0.063 4.257 4.320 0.000 0.000 0.203 65 K C 1.415 178.018 176.600 0.006 0.000 1.050 65 K CA 1.278 57.569 56.287 0.006 0.000 0.945 65 K CB -0.068 32.435 32.500 0.005 0.000 0.732 65 K HN 0.444 nan 8.250 nan 0.000 0.451 66 K N -0.079 120.323 120.400 0.004 0.000 2.404 66 K HA 0.059 4.379 4.320 0.000 0.000 0.194 66 K C 1.508 178.108 176.600 0.001 0.000 1.023 66 K CA 0.286 56.574 56.287 0.002 0.000 1.094 66 K CB 0.395 32.896 32.500 0.001 0.000 0.841 66 K HN 0.011 nan 8.250 nan 0.000 0.523 67 T N 1.754 116.310 114.554 0.002 0.000 2.624 67 T HA -0.264 4.086 4.350 0.000 0.000 0.268 67 T C 2.040 176.740 174.700 -0.001 0.000 1.041 67 T CA 1.905 64.006 62.100 0.001 0.000 1.159 67 T CB -0.250 68.621 68.868 0.005 0.000 0.863 67 T HN 0.389 nan 8.240 nan 0.000 0.434 68 A N 0.941 123.763 122.820 0.002 0.000 2.070 68 A HA -0.109 4.211 4.320 0.000 0.000 0.220 68 A C 2.038 179.615 177.584 -0.012 0.000 1.159 68 A CA 1.846 53.881 52.037 -0.004 0.000 0.656 68 A CB -0.566 18.437 19.000 0.005 0.000 0.800 68 A HN 0.504 nan 8.150 nan 0.000 0.453 69 D N -0.803 119.593 120.400 -0.008 0.000 2.289 69 D HA 0.035 4.675 4.640 0.000 0.000 0.207 69 D C 1.671 177.964 176.300 -0.011 0.000 0.966 69 D CA 0.724 54.718 54.000 -0.009 0.000 0.868 69 D CB 0.001 40.798 40.800 -0.005 0.000 0.943 69 D HN 0.449 nan 8.370 nan 0.000 0.514 70 L N -0.281 120.936 121.223 -0.011 0.000 2.316 70 L HA 0.193 4.533 4.340 0.000 0.000 0.207 70 L C 0.296 177.157 176.870 -0.016 0.000 1.070 70 L CA 0.079 54.912 54.840 -0.012 0.000 0.820 70 L CB 0.324 42.378 42.059 -0.009 0.000 0.992 70 L HN -0.036 nan 8.230 nan 0.000 0.466 71 I N 1.012 121.571 120.570 -0.018 0.000 2.306 71 I HA 0.204 4.374 4.170 0.000 0.000 0.288 71 I C -1.458 174.640 176.117 -0.032 0.000 1.036 71 I CA -2.350 58.936 61.300 -0.023 0.000 1.221 71 I CB 0.472 38.461 38.000 -0.019 0.000 1.385 71 I HN -0.205 nan 8.210 nan 0.000 0.472 72 P HA -0.183 nan 4.420 nan 0.000 0.219 72 P C 1.351 178.611 177.300 -0.067 0.000 1.161 72 P CA 1.662 64.736 63.100 -0.044 0.000 0.909 72 P CB 0.271 31.949 31.700 -0.037 0.000 0.793 73 L N -2.603 118.576 121.223 -0.073 0.000 2.653 73 L HA 0.127 4.467 4.340 0.000 0.000 0.231 73 L C 0.502 177.277 176.870 -0.159 0.000 1.153 73 L CA -0.480 54.291 54.840 -0.114 0.000 0.933 73 L CB -0.489 41.520 42.059 -0.082 0.000 1.175 73 L HN -0.020 nan 8.230 nan 0.000 0.473 74 C N -0.046 119.190 119.300 -0.107 0.000 2.539 74 C HA 0.242 4.702 4.460 0.000 0.000 0.392 74 C C 0.764 175.683 174.990 -0.119 0.000 1.269 74 C CA -0.438 58.543 59.018 -0.061 0.000 2.250 74 C CB -0.061 27.674 27.740 -0.008 0.000 2.584 74 C HN 0.342 nan 8.230 nan 0.000 0.589 75 H N 1.926 120.991 119.070 -0.010 0.000 2.525 75 H HA 0.319 4.875 4.556 0.000 0.000 0.339 75 H C -2.193 173.133 175.328 -0.004 0.000 1.109 75 H CA -0.942 55.102 56.048 -0.006 0.000 1.352 75 H CB 0.072 29.830 29.762 -0.006 0.000 1.461 75 H HN 0.437 nan 8.280 nan 0.000 0.533 76 P HA 0.120 nan 4.420 nan 0.000 0.276 76 P C -0.721 176.621 177.300 0.070 0.000 1.253 76 P CA 0.094 63.230 63.100 0.060 0.000 0.766 76 P CB 0.552 32.275 31.700 0.038 0.000 0.845 77 L N 5.253 126.508 121.223 0.053 0.000 2.354 77 L HA 0.571 4.911 4.340 0.000 0.000 0.264 77 L C -2.096 174.792 176.870 0.031 0.000 1.008 77 L CA -2.175 52.690 54.840 0.042 0.000 0.819 77 L CB 2.291 44.374 42.059 0.040 0.000 1.339 77 L HN 0.232 nan 8.230 nan 0.000 0.420 78 P HA 0.280 nan 4.420 nan 0.000 0.274 78 P C -0.836 176.479 177.300 0.024 0.000 1.504 78 P CA -0.301 62.814 63.100 0.025 0.000 1.011 78 P CB 0.376 32.092 31.700 0.027 0.000 1.366 79 L N 3.101 124.335 121.223 0.018 0.000 2.455 79 L HA 0.130 4.470 4.340 0.000 0.000 0.272 79 L C 1.760 178.635 176.870 0.007 0.000 1.174 79 L CA 0.086 54.934 54.840 0.014 0.000 0.869 79 L CB 0.339 42.404 42.059 0.011 0.000 1.130 79 L HN 0.383 nan 8.230 nan 0.000 0.474 80 T N -1.917 112.638 114.554 0.001 0.000 3.023 80 T HA 0.346 4.696 4.350 0.000 0.000 0.253 80 T C 0.561 175.245 174.700 -0.026 0.000 1.038 80 T CA 0.163 62.254 62.100 -0.015 0.000 0.962 80 T CB 0.551 69.400 68.868 -0.030 0.000 1.018 80 T HN 0.748 nan 8.240 nan 0.000 0.521 81 G N 0.159 108.949 108.800 -0.017 0.000 2.733 81 G HA2 0.525 4.485 3.960 0.000 0.000 0.297 81 G HA3 0.525 4.485 3.960 0.000 0.000 0.297 81 G C -2.039 172.856 174.900 -0.007 0.000 1.452 81 G CA -0.576 44.513 45.100 -0.018 0.000 0.940 81 G HN 0.294 nan 8.290 nan 0.000 0.547 82 V N 1.624 121.534 119.914 -0.007 0.000 2.655 82 V HA 0.588 4.708 4.120 0.000 0.000 0.301 82 V C -1.062 175.029 176.094 -0.005 0.000 1.082 82 V CA -0.918 61.380 62.300 -0.003 0.000 0.899 82 V CB 1.901 33.723 31.823 -0.001 0.000 1.014 82 V HN 0.750 nan 8.190 nan 0.000 0.429 83 E N 3.002 123.200 120.200 -0.004 0.000 2.248 83 E HA 0.737 5.087 4.350 0.000 0.000 0.267 83 E C -1.510 175.086 176.600 -0.007 0.000 0.877 83 E CA -0.533 55.863 56.400 -0.007 0.000 0.759 83 E CB 3.069 32.765 29.700 -0.007 0.000 1.182 83 E HN 0.411 nan 8.360 nan 0.000 0.418 84 V N 3.211 123.119 119.914 -0.010 0.000 2.638 84 V HA 0.457 4.577 4.120 0.000 0.000 0.306 84 V C -0.286 175.798 176.094 -0.017 0.000 1.052 84 V CA -0.841 61.451 62.300 -0.015 0.000 0.885 84 V CB 2.228 34.043 31.823 -0.013 0.000 0.999 84 V HN 0.439 nan 8.190 nan 0.000 0.424 85 R N 2.845 123.330 120.500 -0.025 0.000 2.480 85 R HA 0.713 5.053 4.340 0.000 0.000 0.306 85 R C -1.576 174.703 176.300 -0.034 0.000 0.958 85 R CA -0.525 55.560 56.100 -0.025 0.000 0.861 85 R CB 2.205 32.490 30.300 -0.026 0.000 1.171 85 R HN 0.495 nan 8.270 nan 0.000 0.445 86 V N 3.940 123.840 119.914 -0.024 0.000 2.409 86 V HA 0.304 4.424 4.120 0.000 0.000 0.290 86 V C -0.181 175.906 176.094 -0.011 0.000 1.017 86 V CA -0.706 61.580 62.300 -0.023 0.000 0.841 86 V CB 1.669 33.483 31.823 -0.014 0.000 1.003 86 V HN 0.771 nan 8.190 nan 0.000 0.426 87 E N 5.151 125.346 120.200 -0.008 0.000 2.293 87 E HA 0.618 4.968 4.350 0.000 0.000 0.270 87 E C -1.424 175.192 176.600 0.027 0.000 0.879 87 E CA -0.934 55.471 56.400 0.009 0.000 0.756 87 E CB 2.939 32.645 29.700 0.010 0.000 1.208 87 E HN 0.504 nan 8.360 nan 0.000 0.428 88 L N 4.105 125.346 121.223 0.029 0.000 2.281 88 L HA 0.315 4.655 4.340 0.000 0.000 0.285 88 L C -0.871 176.027 176.870 0.045 0.000 1.074 88 L CA -0.762 54.102 54.840 0.039 0.000 0.817 88 L CB 0.488 42.564 42.059 0.029 0.000 1.168 88 L HN 0.660 nan 8.230 nan 0.000 0.434 89 L N 6.365 127.626 121.223 0.063 0.000 2.407 89 L HA 0.206 4.546 4.340 0.000 0.000 0.261 89 L C 1.257 178.154 176.870 0.046 0.000 1.108 89 L CA -0.247 54.629 54.840 0.061 0.000 0.995 89 L CB 0.874 42.987 42.059 0.090 0.000 1.349 89 L HN 0.714 nan 8.230 nan 0.000 0.423 90 K N 2.328 122.747 120.400 0.033 0.000 2.044 90 K HA -0.247 4.073 4.320 0.000 0.000 0.210 90 K C 1.977 178.589 176.600 0.020 0.000 1.049 90 K CA 1.976 58.278 56.287 0.025 0.000 0.927 90 K CB 0.110 32.621 32.500 0.019 0.000 0.713 90 K HN 0.672 nan 8.250 nan 0.000 0.443 91 A N 0.941 123.772 122.820 0.018 0.000 1.972 91 A HA -0.177 4.143 4.320 0.000 0.000 0.219 91 A C 1.615 179.205 177.584 0.010 0.000 1.169 91 A CA 1.752 53.796 52.037 0.012 0.000 0.635 91 A CB -0.359 18.647 19.000 0.009 0.000 0.810 91 A HN 0.520 nan 8.150 nan 0.000 0.446 92 E N -0.854 119.354 120.200 0.015 0.000 2.478 92 E HA 0.047 4.397 4.350 0.000 0.000 0.194 92 E C -0.326 176.282 176.600 0.013 0.000 1.045 92 E CA -0.062 56.343 56.400 0.007 0.000 0.868 92 E CB -0.002 29.702 29.700 0.007 0.000 0.885 92 E HN 0.492 nan 8.360 nan 0.000 0.505 93 K N 0.831 121.245 120.400 0.023 0.000 3.077 93 K HA -0.217 4.103 4.320 0.000 0.000 0.264 93 K C -0.546 176.080 176.600 0.044 0.000 1.008 93 K CA 0.541 56.845 56.287 0.028 0.000 0.740 93 K CB -0.932 31.579 32.500 0.019 0.000 1.273 93 K HN 0.104 nan 8.250 nan 0.000 0.477 94 R N -0.391 120.148 120.500 0.065 0.000 2.698 94 R HA 0.449 4.789 4.340 0.000 0.000 0.275 94 R C -0.847 175.534 176.300 0.135 0.000 1.001 94 R CA -0.962 55.205 56.100 0.112 0.000 0.896 94 R CB 2.265 32.647 30.300 0.136 0.000 1.218 94 R HN -0.078 nan 8.270 nan 0.000 0.462 95 V N 2.698 122.699 119.914 0.146 0.000 2.394 95 V HA 0.411 4.531 4.120 0.000 0.000 0.282 95 V C 0.069 176.234 176.094 0.118 0.000 1.031 95 V CA -0.578 61.785 62.300 0.105 0.000 0.881 95 V CB 1.504 33.368 31.823 0.067 0.000 0.982 95 V HN 0.578 nan 8.190 nan 0.000 0.451 96 R N 4.744 125.275 120.500 0.051 0.000 2.393 96 R HA 0.732 5.072 4.340 0.000 0.000 0.310 96 R C -1.371 174.820 176.300 -0.181 0.000 0.968 96 R CA -0.549 55.467 56.100 -0.139 0.000 0.867 96 R CB 1.206 31.484 30.300 -0.038 0.000 1.124 96 R HN 0.685 nan 8.270 nan 0.000 0.450 97 I N 2.693 123.080 120.570 -0.305 0.000 2.465 97 I HA 0.337 4.507 4.170 0.000 0.000 0.291 97 I C -0.578 175.416 176.117 -0.206 0.000 1.014 97 I CA -0.515 60.672 61.300 -0.188 0.000 1.093 97 I CB 2.089 40.007 38.000 -0.137 0.000 1.267 97 I HN 0.641 nan 8.210 nan 0.000 0.431 98 E N 5.222 125.351 120.200 -0.119 0.000 2.292 98 E HA 0.826 5.176 4.350 0.000 0.000 0.272 98 E C -1.852 174.721 176.600 -0.046 0.000 0.881 98 E CA -0.838 55.510 56.400 -0.086 0.000 0.754 98 E CB 2.275 31.936 29.700 -0.066 0.000 1.201 98 E HN 0.694 nan 8.360 nan 0.000 0.425 99 A N 2.770 125.575 122.820 -0.025 0.000 2.422 99 A HA 0.646 4.966 4.320 0.000 0.000 0.302 99 A C -1.030 176.562 177.584 0.012 0.000 1.041 99 A CA -0.573 51.458 52.037 -0.009 0.000 0.708 99 A CB 2.179 21.172 19.000 -0.011 0.000 1.257 99 A HN 0.465 nan 8.150 nan 0.000 0.414 100 T N 1.681 116.244 114.554 0.015 0.000 2.841 100 T HA 0.585 4.935 4.350 0.000 0.000 0.285 100 T C -0.722 173.992 174.700 0.024 0.000 0.991 100 T CA -0.285 61.834 62.100 0.032 0.000 0.966 100 T CB 1.231 70.118 68.868 0.031 0.000 0.962 100 T HN 0.571 nan 8.240 nan 0.000 0.438 101 V N 4.035 123.968 119.914 0.031 0.000 2.680 101 V HA 0.634 4.754 4.120 0.000 0.000 0.309 101 V C -0.299 175.811 176.094 0.028 0.000 1.052 101 V CA -0.942 61.372 62.300 0.022 0.000 0.908 101 V CB 2.154 33.988 31.823 0.019 0.000 1.001 101 V HN 0.739 nan 8.190 nan 0.000 0.431 102 K N 1.300 121.710 120.400 0.017 0.000 2.443 102 K HA 0.847 5.167 4.320 0.000 0.000 0.251 102 K C -0.868 175.744 176.600 0.019 0.000 0.972 102 K CA -0.676 55.621 56.287 0.018 0.000 0.833 102 K CB 2.495 34.990 32.500 -0.008 0.000 1.317 102 K HN 0.750 nan 8.250 nan 0.000 0.441 103 T N 0.097 114.675 114.554 0.040 0.000 2.718 103 T HA 0.283 4.633 4.350 0.000 0.000 0.306 103 T C -1.981 172.791 174.700 0.119 0.000 1.485 103 T CA -0.783 61.350 62.100 0.055 0.000 0.997 103 T CB 1.458 70.354 68.868 0.045 0.000 1.504 103 T HN 0.519 nan 8.240 nan 0.000 0.497 104 K N 1.524 122.006 120.400 0.135 0.000 2.572 104 K HA 0.752 5.072 4.320 0.000 0.000 0.244 104 K C -1.057 175.600 176.600 0.094 0.000 0.965 104 K CA -0.464 55.949 56.287 0.210 0.000 0.943 104 K CB 0.606 33.278 32.500 0.287 0.000 1.154 104 K HN 0.798 nan 8.250 nan 0.000 0.447 105 A N 3.101 125.953 122.820 0.054 0.000 2.515 105 A HA 0.328 4.648 4.320 0.000 0.000 0.299 105 A C -0.600 176.968 177.584 -0.028 0.000 1.179 105 A CA -0.652 51.389 52.037 0.006 0.000 0.656 105 A CB 0.939 19.940 19.000 0.001 0.000 1.306 105 A HN 0.619 nan 8.150 nan 0.000 0.459 106 E N -0.229 119.934 120.200 -0.062 0.000 2.481 106 E HA 0.201 4.551 4.350 0.000 0.000 0.195 106 E C 0.284 176.814 176.600 -0.118 0.000 1.047 106 E CA 1.146 57.493 56.400 -0.088 0.000 0.867 106 E CB 0.542 30.180 29.700 -0.102 0.000 0.858 106 E HN 0.484 nan 8.360 nan 0.000 0.513 107 T N -0.637 113.842 114.554 -0.125 0.000 2.916 107 T HA 0.566 4.916 4.350 0.000 0.000 0.305 107 T C 0.246 174.910 174.700 -0.060 0.000 1.119 107 T CA -0.480 61.543 62.100 -0.129 0.000 1.008 107 T CB 1.206 69.915 68.868 -0.265 0.000 1.129 107 T HN 0.128 nan 8.240 nan 0.000 0.480 108 G N 0.619 109.394 108.800 -0.041 0.000 2.744 108 G HA2 0.378 4.338 3.960 0.000 0.000 0.257 108 G HA3 0.378 4.338 3.960 0.000 0.000 0.257 108 G C 0.718 175.615 174.900 -0.005 0.000 1.244 108 G CA 0.231 45.319 45.100 -0.019 0.000 0.916 108 G HN 1.284 nan 8.290 nan 0.000 0.564 109 V N -2.823 117.091 119.914 0.000 0.000 2.991 109 V HA 0.313 4.433 4.120 0.000 0.000 0.355 109 V C 1.101 177.195 176.094 0.000 0.000 1.384 109 V CA -0.022 62.283 62.300 0.008 0.000 1.171 109 V CB 0.063 31.897 31.823 0.019 0.000 1.190 109 V HN 0.558 nan 8.190 nan 0.000 0.540 110 E N 0.752 120.941 120.200 -0.019 0.000 2.085 110 E HA -0.132 4.218 4.350 0.000 0.000 0.194 110 E C 1.987 178.574 176.600 -0.023 0.000 0.994 110 E CA 1.808 58.189 56.400 -0.032 0.000 0.801 110 E CB -0.293 29.358 29.700 -0.080 0.000 0.743 110 E HN 0.414 nan 8.360 nan 0.000 0.453 111 M N 0.447 120.036 119.600 -0.019 0.000 2.117 111 M HA -0.131 4.349 4.480 0.000 0.000 0.262 111 M C 1.909 178.206 176.300 -0.005 0.000 1.065 111 M CA 1.487 56.779 55.300 -0.013 0.000 1.114 111 M CB -0.812 31.784 32.600 -0.006 0.000 1.361 111 M HN 0.016 nan 8.290 nan 0.000 0.408 112 E N 0.508 120.709 120.200 0.002 0.000 2.077 112 E HA -0.075 4.275 4.350 0.000 0.000 0.193 112 E C 2.135 178.738 176.600 0.004 0.000 0.989 112 E CA 1.679 58.083 56.400 0.005 0.000 0.800 112 E CB -0.394 29.312 29.700 0.011 0.000 0.746 112 E HN 0.510 nan 8.360 nan 0.000 0.452 113 A N 0.470 123.294 122.820 0.007 0.000 1.873 113 A HA -0.163 4.157 4.320 0.000 0.000 0.215 113 A C 2.094 179.679 177.584 0.003 0.000 1.186 113 A CA 1.406 53.449 52.037 0.010 0.000 0.616 113 A CB -0.337 18.677 19.000 0.024 0.000 0.823 113 A HN 0.125 nan 8.150 nan 0.000 0.442 114 M N -0.295 119.304 119.600 -0.001 0.000 2.117 114 M HA -0.112 4.368 4.480 0.000 0.000 0.262 114 M C 2.193 178.488 176.300 -0.007 0.000 1.065 114 M CA 2.043 57.340 55.300 -0.005 0.000 1.114 114 M CB -1.852 30.741 32.600 -0.012 0.000 1.361 114 M HN 0.441 nan 8.290 nan 0.000 0.408 115 T N 1.117 115.667 114.554 -0.007 0.000 2.777 115 T HA -0.032 4.318 4.350 0.000 0.000 0.266 115 T C 1.937 176.634 174.700 -0.006 0.000 1.040 115 T CA 1.487 63.583 62.100 -0.006 0.000 1.141 115 T CB -0.320 68.545 68.868 -0.005 0.000 0.868 115 T HN 0.479 nan 8.240 nan 0.000 0.444 116 A N 0.759 123.576 122.820 -0.005 0.000 1.883 116 A HA -0.164 4.156 4.320 0.000 0.000 0.217 116 A C 2.710 180.287 177.584 -0.012 0.000 1.186 116 A CA 1.718 53.751 52.037 -0.006 0.000 0.624 116 A CB -1.370 17.626 19.000 -0.005 0.000 0.822 116 A HN 0.632 nan 8.150 nan 0.000 0.444 117 C N -1.203 118.086 119.300 -0.018 0.000 2.446 117 C HA 0.094 4.554 4.460 0.000 0.000 0.277 117 C C 3.346 178.322 174.990 -0.023 0.000 1.275 117 C CA 0.708 59.708 59.018 -0.031 0.000 1.727 117 C CB -1.374 26.341 27.740 -0.043 0.000 2.010 117 C HN 0.709 nan 8.230 nan 0.000 0.486 118 A N 0.278 123.089 122.820 -0.014 0.000 1.877 118 A HA -0.114 4.206 4.320 0.000 0.000 0.216 118 A C 2.267 179.849 177.584 -0.004 0.000 1.186 118 A CA 2.221 54.252 52.037 -0.009 0.000 0.620 118 A CB -0.752 18.243 19.000 -0.009 0.000 0.822 118 A HN 0.372 nan 8.150 nan 0.000 0.443 119 V N -0.276 119.636 119.914 -0.002 0.000 2.548 119 V HA -0.173 3.947 4.120 0.000 0.000 0.249 119 V C 2.995 179.096 176.094 0.011 0.000 1.055 119 V CA 1.669 63.972 62.300 0.005 0.000 1.065 119 V CB -1.090 30.735 31.823 0.004 0.000 0.681 119 V HN 0.613 nan 8.190 nan 0.000 0.462 120 A N 0.153 122.975 122.820 0.004 0.000 1.902 120 A HA -0.092 4.228 4.320 0.000 0.000 0.217 120 A C 2.426 180.020 177.584 0.017 0.000 1.181 120 A CA 1.977 54.017 52.037 0.005 0.000 0.623 120 A CB -0.685 18.310 19.000 -0.010 0.000 0.818 120 A HN 0.544 nan 8.150 nan 0.000 0.443 121 A N -0.247 122.581 122.820 0.014 0.000 1.898 121 A HA -0.019 4.301 4.320 0.000 0.000 0.216 121 A C 2.146 179.772 177.584 0.069 0.000 1.181 121 A CA 1.424 53.481 52.037 0.034 0.000 0.620 121 A CB -0.609 18.403 19.000 0.020 0.000 0.819 121 A HN 0.462 nan 8.150 nan 0.000 0.442 122 L N -0.611 120.643 121.223 0.051 0.000 2.083 122 L HA -0.170 4.170 4.340 0.000 0.000 0.209 122 L C 2.710 179.657 176.870 0.128 0.000 1.083 122 L CA 1.729 56.615 54.840 0.076 0.000 0.752 122 L CB -0.710 41.369 42.059 0.034 0.000 0.899 122 L HN 0.359 nan 8.230 nan 0.000 0.433 123 T N -0.993 113.609 114.554 0.079 0.000 2.857 123 T HA -0.112 4.238 4.350 0.000 0.000 0.266 123 T C 2.008 176.749 174.700 0.068 0.000 1.048 123 T CA 0.978 63.118 62.100 0.066 0.000 1.139 123 T CB -0.078 68.812 68.868 0.036 0.000 0.874 123 T HN 0.046 nan 8.240 nan 0.000 0.455 124 V N 0.719 120.677 119.914 0.073 0.000 2.343 124 V HA -0.189 3.931 4.120 0.000 0.000 0.247 124 V C 2.019 178.161 176.094 0.080 0.000 1.051 124 V CA 1.625 63.962 62.300 0.063 0.000 1.036 124 V CB -0.692 31.170 31.823 0.065 0.000 0.654 124 V HN 0.513 nan 8.190 nan 0.000 0.451 125 Y N 1.495 121.801 120.300 0.010 0.000 2.128 125 Y HA -0.292 4.258 4.550 -0.000 0.000 0.284 125 Y C 2.358 178.264 175.900 0.009 0.000 1.154 125 Y CA 2.259 60.366 58.100 0.011 0.000 1.149 125 Y CB -0.461 38.007 38.460 0.012 0.000 0.976 125 Y HN 0.438 nan 8.280 nan 0.000 0.505 126 D N -0.710 119.728 120.400 0.064 0.000 2.149 126 D HA -0.195 4.445 4.640 0.000 0.000 0.198 126 D C 1.813 178.066 176.300 -0.077 0.000 0.990 126 D CA 1.645 55.636 54.000 -0.015 0.000 0.839 126 D CB -0.069 40.765 40.800 0.057 0.000 0.948 126 D HN 0.271 nan 8.370 nan 0.000 0.460 127 M N -0.486 119.085 119.600 -0.048 0.000 2.558 127 M HA 0.110 4.590 4.480 0.000 0.000 0.255 127 M C 1.317 177.574 176.300 -0.071 0.000 1.113 127 M CA 0.662 55.935 55.300 -0.046 0.000 1.097 127 M CB 0.004 32.594 32.600 -0.017 0.000 1.426 127 M HN 0.190 nan 8.290 nan 0.000 0.488 128 L N -1.493 119.660 121.223 -0.117 0.000 2.920 128 L HA 0.119 4.459 4.340 0.000 0.000 0.257 128 L C 2.031 178.784 176.870 -0.195 0.000 1.150 128 L CA -0.071 54.698 54.840 -0.118 0.000 0.959 128 L CB 0.086 42.100 42.059 -0.074 0.000 1.321 128 L HN 0.150 nan 8.230 nan 0.000 0.555 129 K N 1.523 121.721 120.400 -0.337 0.000 2.144 129 K HA -0.260 4.060 4.320 0.000 0.000 0.209 129 K C 1.967 178.434 176.600 -0.220 0.000 1.047 129 K CA 1.794 57.811 56.287 -0.451 0.000 0.927 129 K CB 0.006 32.195 32.500 -0.519 0.000 0.716 129 K HN 0.351 nan 8.250 nan 0.000 0.454 130 A N 0.336 123.070 122.820 -0.144 0.000 2.019 130 A HA -0.059 4.261 4.320 0.000 0.000 0.219 130 A C 2.158 179.703 177.584 -0.066 0.000 1.164 130 A CA 1.705 53.691 52.037 -0.084 0.000 0.644 130 A CB -0.471 18.492 19.000 -0.062 0.000 0.805 130 A HN 0.481 nan 8.150 nan 0.000 0.449 131 A N -1.523 121.255 122.820 -0.071 0.000 1.935 131 A HA 0.382 4.702 4.320 0.000 0.000 0.214 131 A C 0.920 178.480 177.584 -0.041 0.000 1.178 131 A CA 1.194 53.203 52.037 -0.047 0.000 0.640 131 A CB 0.033 19.009 19.000 -0.040 0.000 0.825 131 A HN 0.442 nan 8.150 nan 0.000 0.447 132 S N -1.307 114.357 115.700 -0.060 0.000 2.652 132 S HA 0.278 4.748 4.470 0.000 0.000 0.273 132 S C -0.158 174.413 174.600 -0.048 0.000 1.172 132 S CA -0.680 57.501 58.200 -0.032 0.000 1.009 132 S CB 1.654 64.852 63.200 -0.004 0.000 1.094 132 S HN 0.374 nan 8.310 nan 0.000 0.471 133 K N 1.419 121.815 120.400 -0.008 0.000 2.366 133 K HA 0.033 4.353 4.320 0.000 0.000 0.198 133 K C 1.829 178.544 176.600 0.192 0.000 1.044 133 K CA 0.648 56.967 56.287 0.054 0.000 0.973 133 K CB 0.005 32.547 32.500 0.071 0.000 0.767 133 K HN 0.701 nan 8.250 nan 0.000 0.475 134 G N 1.265 110.139 108.800 0.123 0.000 2.744 134 G HA2 -0.013 3.947 3.960 0.000 0.000 0.211 134 G HA3 -0.013 3.947 3.960 0.000 0.000 0.211 134 G C 0.521 175.514 174.900 0.156 0.000 1.143 134 G CA -0.220 44.955 45.100 0.125 0.000 0.788 134 G HN 0.063 nan 8.290 nan 0.000 0.534 135 L N 0.980 122.333 121.223 0.217 0.000 2.573 135 L HA 0.095 4.435 4.340 0.000 0.000 0.290 135 L C -0.050 176.944 176.870 0.207 0.000 1.247 135 L CA 0.035 55.009 54.840 0.222 0.000 0.876 135 L CB 0.681 42.898 42.059 0.264 0.000 1.123 135 L HN -0.162 nan 8.230 nan 0.000 0.505 136 V N 4.730 124.717 119.914 0.122 0.000 2.555 136 V HA 0.359 4.479 4.120 0.000 0.000 0.302 136 V C 0.191 176.324 176.094 0.065 0.000 1.038 136 V CA -0.471 61.865 62.300 0.060 0.000 0.887 136 V CB 2.113 33.962 31.823 0.042 0.000 0.991 136 V HN 0.475 nan 8.190 nan 0.000 0.434 137 I N 4.189 124.774 120.570 0.025 0.000 2.269 137 I HA 0.122 4.292 4.170 0.000 0.000 0.293 137 I C 1.627 177.777 176.117 0.056 0.000 1.106 137 I CA 0.063 61.391 61.300 0.047 0.000 1.248 137 I CB 1.231 39.232 38.000 0.002 0.000 1.444 137 I HN 0.878 nan 8.210 nan 0.000 0.497 138 S N 5.073 120.829 115.700 0.094 0.000 2.348 138 S HA -0.060 4.410 4.470 0.000 0.000 0.221 138 S C 0.752 175.408 174.600 0.094 0.000 1.033 138 S CA 0.655 58.903 58.200 0.080 0.000 1.010 138 S CB -0.004 63.237 63.200 0.067 0.000 0.891 138 S HN 0.667 nan 8.310 nan 0.000 0.442 139 Q N -0.535 119.366 119.800 0.168 0.000 2.456 139 Q HA 0.722 5.062 4.340 0.000 0.000 0.284 139 Q C -1.953 174.142 176.000 0.157 0.000 1.061 139 Q CA -0.816 55.086 55.803 0.165 0.000 0.799 139 Q CB 2.718 31.584 28.738 0.213 0.000 1.445 139 Q HN 0.177 nan 8.270 nan 0.000 0.411 140 V N 1.696 121.672 119.914 0.104 0.000 2.610 140 V HA 0.536 4.656 4.120 0.000 0.000 0.298 140 V C -0.911 175.224 176.094 0.067 0.000 1.067 140 V CA -0.715 61.621 62.300 0.060 0.000 0.894 140 V CB 1.783 33.623 31.823 0.028 0.000 1.015 140 V HN 0.786 nan 8.190 nan 0.000 0.432 141 R N 3.646 124.193 120.500 0.078 0.000 2.739 141 R HA 0.800 5.140 4.340 0.000 0.000 0.271 141 R C -1.839 174.526 176.300 0.109 0.000 1.010 141 R CA -0.990 55.169 56.100 0.098 0.000 0.897 141 R CB 2.160 32.546 30.300 0.143 0.000 1.236 141 R HN 0.461 nan 8.270 nan 0.000 0.466 142 L N 1.839 123.137 121.223 0.125 0.000 2.371 142 L HA 0.294 4.634 4.340 0.000 0.000 0.272 142 L C 0.139 177.238 176.870 0.383 0.000 1.124 142 L CA -0.103 54.843 54.840 0.176 0.000 0.816 142 L CB 1.069 43.139 42.059 0.019 0.000 1.129 142 L HN 0.816 nan 8.230 nan 0.000 0.448 143 L N 3.200 124.642 121.223 0.365 0.000 2.577 143 L HA 0.293 4.633 4.340 0.000 0.000 0.225 143 L C 0.037 177.139 176.870 0.386 0.000 1.053 143 L CA -0.179 54.852 54.840 0.318 0.000 0.866 143 L CB 0.155 42.321 42.059 0.178 0.000 1.132 143 L HN 0.614 nan 8.230 nan 0.000 0.486 144 H N 0.783 120.055 119.070 0.336 0.000 3.068 144 H HA 0.390 4.946 4.556 0.000 0.000 0.342 144 H C -1.797 173.711 175.328 0.300 0.000 1.284 144 H CA -0.614 55.615 56.048 0.301 0.000 1.181 144 H CB 2.522 32.355 29.762 0.119 0.000 1.898 144 H HN 0.034 nan 8.280 nan 0.000 0.540 145 K N 2.672 122.825 120.400 -0.412 0.000 2.568 145 K HA 0.823 5.143 4.320 0.000 0.000 0.273 145 K C -2.194 174.165 176.600 -0.401 0.000 0.951 145 K CA -0.470 55.648 56.287 -0.281 0.000 0.854 145 K CB 2.206 34.671 32.500 -0.058 0.000 1.424 145 K HN 0.698 nan 8.250 nan 0.000 0.427 146 A N 0.101 122.813 122.820 -0.180 0.000 2.566 146 A HA 0.795 5.115 4.320 0.000 0.000 0.290 146 A C 0.389 177.984 177.584 0.019 0.000 1.071 146 A CA -0.193 51.807 52.037 -0.061 0.000 0.658 146 A CB 0.720 19.717 19.000 -0.005 0.000 1.285 146 A HN 1.810 nan 8.150 nan 0.000 0.427 147 G N -1.403 107.421 108.800 0.040 0.000 2.259 147 G HA2 0.242 4.202 3.960 0.000 0.000 0.217 147 G HA3 0.242 4.202 3.960 0.000 0.000 0.217 147 G C 1.147 176.059 174.900 0.020 0.000 1.001 147 G CA 0.845 45.976 45.100 0.052 0.000 0.627 147 G HN 2.180 nan 8.290 nan 0.000 0.501 148 G N 0.107 108.910 108.800 0.006 0.000 2.702 148 G HA2 0.584 4.544 3.960 0.000 0.000 0.254 148 G HA3 0.584 4.544 3.960 0.000 0.000 0.254 148 G C 1.173 176.068 174.900 -0.009 0.000 1.380 148 G CA 0.677 45.771 45.100 -0.010 0.000 1.042 148 G HN 0.632 nan 8.290 nan 0.000 0.557 149 K N -0.626 119.765 120.400 -0.016 0.000 2.020 149 K HA -0.166 4.154 4.320 0.000 0.000 0.212 149 K C 2.176 178.776 176.600 -0.001 0.000 1.050 149 K CA 2.293 58.573 56.287 -0.012 0.000 0.929 149 K CB -0.964 31.525 32.500 -0.017 0.000 0.714 149 K HN 0.384 nan 8.250 nan 0.000 0.443 150 S N 0.606 116.307 115.700 0.001 0.000 2.603 150 S HA 0.174 4.644 4.470 0.000 0.000 0.229 150 S C 1.213 175.835 174.600 0.036 0.000 0.972 150 S CA 0.177 58.388 58.200 0.018 0.000 0.935 150 S CB -0.688 62.521 63.200 0.014 0.000 0.769 150 S HN 0.822 nan 8.310 nan 0.000 0.536 151 G N 1.410 110.227 108.800 0.027 0.000 2.539 151 G HA2 -0.314 3.646 3.960 0.000 0.000 0.256 151 G HA3 -0.314 3.646 3.960 0.000 0.000 0.256 151 G C -0.452 174.478 174.900 0.050 0.000 1.233 151 G CA 0.120 45.243 45.100 0.037 0.000 0.936 151 G HN 0.655 nan 8.290 nan 0.000 0.571 152 E N -0.591 119.647 120.200 0.062 0.000 2.283 152 E HA 0.527 4.877 4.350 0.000 0.000 0.278 152 E C -0.843 175.829 176.600 0.121 0.000 1.027 152 E CA -0.716 55.723 56.400 0.064 0.000 0.843 152 E CB 0.776 30.530 29.700 0.090 0.000 1.062 152 E HN 0.643 nan 8.360 nan 0.000 0.401 153 W N 4.218 125.452 121.300 -0.110 0.000 2.915 153 W HA 0.515 5.175 4.660 0.000 0.000 0.337 153 W C -1.323 175.187 176.519 -0.014 0.000 1.102 153 W CA -0.814 56.497 57.345 -0.056 0.000 1.224 153 W CB 1.319 30.738 29.460 -0.068 0.000 1.416 153 W HN 0.445 nan 8.180 nan 0.000 0.503 154 R N 4.132 124.083 120.500 -0.915 0.000 2.651 154 R HA 0.415 4.755 4.340 0.000 0.000 0.278 154 R C -0.769 174.743 176.300 -1.313 0.000 1.010 154 R CA -1.044 54.603 56.100 -0.756 0.000 0.896 154 R CB 1.904 32.061 30.300 -0.238 0.000 1.211 154 R HN 0.695 nan 8.270 nan 0.000 0.456 155 R N 2.322 122.263 120.500 -0.932 0.000 2.543 155 R HA 0.088 4.428 4.340 0.000 0.000 0.277 155 R C -0.475 175.651 176.300 -0.289 0.000 1.074 155 R CA 0.033 55.794 56.100 -0.567 0.000 1.076 155 R CB 0.763 31.008 30.300 -0.091 0.000 0.993 155 R HN 0.610 nan 8.270 nan 0.000 0.459 156 E N 0.000 120.088 120.200 -0.187 0.000 2.725 156 E HA 0.000 4.350 4.350 0.000 0.000 0.291 156 E CA 0.000 56.337 56.400 -0.104 0.000 0.976 156 E CB 0.000 29.663 29.700 -0.061 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440