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 2iih_1_A DATA FIRST_RESID 10 DATA SEQUENCE RPRMVDVTEK PETFRTATAE AFVELTEEAL SALEKGGVGK GDPLVVAQLA DATA SEQUENCE GILAAKKTAD LIPLCHPLPL TGVEVRVELL KAEKRVRIEA TVKTKAETGV DATA SEQUENCE EMEAMTACAV AALTVYDMLK AASKGLVISQ VRLLHKAGGK SGEWRR 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 10 R HA 0.000 nan 4.340 nan 0.000 0.208 10 R C 0.000 176.291 176.300 -0.015 0.000 0.893 10 R CA 0.000 56.093 56.100 -0.012 0.000 0.921 10 R CB 0.000 30.293 30.300 -0.012 0.000 0.687 11 P HA 0.269 nan 4.420 nan 0.000 0.269 11 P C -1.227 176.057 177.300 -0.027 0.000 1.215 11 P CA -0.420 62.666 63.100 -0.023 0.000 0.780 11 P CB 0.462 32.147 31.700 -0.025 0.000 0.898 12 R N 0.483 120.963 120.500 -0.034 0.000 2.664 12 R HA 0.457 4.798 4.340 0.001 0.000 0.260 12 R C -1.129 175.133 176.300 -0.064 0.000 1.062 12 R CA -0.885 55.191 56.100 -0.041 0.000 0.902 12 R CB 0.834 31.119 30.300 -0.025 0.000 1.258 12 R HN 0.340 nan 8.270 nan 0.000 0.465 13 M N 3.862 123.404 119.600 -0.097 0.000 2.319 13 M HA 0.177 4.658 4.480 0.001 0.000 0.343 13 M C -0.620 175.631 176.300 -0.082 0.000 1.364 13 M CA -0.664 54.518 55.300 -0.196 0.000 1.292 13 M CB 0.816 33.247 32.600 -0.281 0.000 1.432 13 M HN 0.561 nan 8.290 nan 0.000 0.448 14 V N 4.182 124.104 119.914 0.013 0.000 2.780 14 V HA -0.175 3.946 4.120 0.001 0.000 0.301 14 V C 0.448 176.654 176.094 0.186 0.000 1.168 14 V CA 0.620 62.985 62.300 0.108 0.000 1.305 14 V CB -0.243 31.662 31.823 0.137 0.000 0.858 14 V HN 0.745 nan 8.190 nan 0.000 0.502 15 D N 4.266 124.722 120.400 0.093 0.000 2.343 15 D HA 0.305 4.945 4.640 0.001 0.000 0.255 15 D C 0.413 176.745 176.300 0.053 0.000 1.187 15 D CA -0.038 54.008 54.000 0.076 0.000 0.875 15 D CB 1.283 42.104 40.800 0.035 0.000 1.136 15 D HN 0.431 nan 8.370 nan 0.000 0.469 16 V N 0.947 120.885 119.914 0.040 0.000 3.111 16 V HA 0.186 4.307 4.120 0.001 0.000 0.343 16 V C 1.299 177.377 176.094 -0.026 0.000 1.417 16 V CA -0.172 62.112 62.300 -0.026 0.000 1.142 16 V CB -0.070 31.680 31.823 -0.123 0.000 1.114 16 V HN 0.445 nan 8.190 nan 0.000 0.520 17 T N 0.692 115.245 114.554 -0.002 0.000 2.788 17 T HA -0.144 4.207 4.350 0.001 0.000 0.268 17 T C 1.567 176.257 174.700 -0.017 0.000 1.044 17 T CA 2.325 64.421 62.100 -0.006 0.000 1.139 17 T CB -0.142 68.728 68.868 0.003 0.000 0.867 17 T HN 0.703 nan 8.240 nan 0.000 0.454 18 E N 0.729 120.919 120.200 -0.016 0.000 2.285 18 E HA 0.028 4.378 4.350 0.001 0.000 0.194 18 E C 0.549 177.132 176.600 -0.028 0.000 0.997 18 E CA 0.435 56.823 56.400 -0.019 0.000 0.845 18 E CB 0.111 29.802 29.700 -0.015 0.000 0.782 18 E HN 0.502 nan 8.360 nan 0.000 0.491 19 K N 2.285 122.663 120.400 -0.036 0.000 2.355 19 K HA 0.114 4.434 4.320 0.001 0.000 0.270 19 K C -2.186 174.381 176.600 -0.055 0.000 1.003 19 K CA -1.349 54.910 56.287 -0.047 0.000 0.957 19 K CB 0.179 32.644 32.500 -0.060 0.000 0.939 19 K HN -0.028 nan 8.250 nan 0.000 0.482 20 P HA 0.074 nan 4.420 nan 0.000 0.276 20 P C -1.073 176.169 177.300 -0.097 0.000 1.244 20 P CA -0.285 62.772 63.100 -0.071 0.000 0.801 20 P CB 0.647 32.308 31.700 -0.066 0.000 1.006 21 E N 0.642 120.771 120.200 -0.118 0.000 1.996 21 E HA 0.250 4.600 4.350 0.001 0.000 0.280 21 E C -0.113 176.333 176.600 -0.257 0.000 1.092 21 E CA -0.245 56.060 56.400 -0.159 0.000 0.862 21 E CB 0.057 29.671 29.700 -0.143 0.000 1.066 21 E HN 0.423 nan 8.360 nan 0.000 0.396 22 T N 0.313 114.718 114.554 -0.249 0.000 2.940 22 T HA 0.459 4.810 4.350 0.001 0.000 0.288 22 T C -0.196 174.309 174.700 -0.325 0.000 1.045 22 T CA -0.850 61.049 62.100 -0.335 0.000 1.018 22 T CB 0.538 69.317 68.868 -0.149 0.000 1.151 22 T HN 0.098 nan 8.240 nan 0.000 0.529 23 F N 1.953 121.904 119.950 0.002 0.000 2.472 23 F HA 0.491 5.018 4.527 -0.000 0.000 0.364 23 F C 1.203 177.010 175.800 0.011 0.000 1.090 23 F CA -0.627 57.377 58.000 0.008 0.000 1.188 23 F CB 0.379 39.388 39.000 0.014 0.000 1.105 23 F HN 0.214 nan 8.300 nan 0.000 0.536 24 R N 1.260 121.868 120.500 0.180 0.000 2.778 24 R HA 0.710 5.050 4.340 0.001 0.000 0.277 24 R C -0.385 175.984 176.300 0.115 0.000 0.977 24 R CA -0.852 55.313 56.100 0.108 0.000 0.950 24 R CB 1.860 32.188 30.300 0.048 0.000 1.165 24 R HN 0.603 nan 8.270 nan 0.000 0.474 25 T N -0.735 113.881 114.554 0.104 0.000 2.894 25 T HA 0.775 5.126 4.350 0.001 0.000 0.309 25 T C -1.817 172.954 174.700 0.119 0.000 1.208 25 T CA -0.439 61.731 62.100 0.117 0.000 1.016 25 T CB 1.531 70.489 68.868 0.150 0.000 1.192 25 T HN 0.675 nan 8.240 nan 0.000 0.491 26 A N 2.238 125.131 122.820 0.122 0.000 2.547 26 A HA 0.762 5.083 4.320 0.001 0.000 0.297 26 A C -0.758 176.907 177.584 0.134 0.000 1.056 26 A CA -0.667 51.445 52.037 0.124 0.000 0.688 26 A CB 1.912 20.949 19.000 0.062 0.000 1.282 26 A HN 0.763 nan 8.150 nan 0.000 0.400 27 T N 1.019 115.677 114.554 0.173 0.000 2.881 27 T HA 0.777 5.127 4.350 0.001 0.000 0.290 27 T C -0.173 174.604 174.700 0.127 0.000 1.000 27 T CA 0.255 62.436 62.100 0.134 0.000 0.978 27 T CB 1.587 70.540 68.868 0.141 0.000 0.997 27 T HN 1.667 nan 8.240 nan 0.000 0.443 28 A N 2.686 125.549 122.820 0.073 0.000 2.486 28 A HA 0.984 5.305 4.320 0.001 0.000 0.289 28 A C -0.972 176.615 177.584 0.006 0.000 1.176 28 A CA -0.890 51.184 52.037 0.060 0.000 0.757 28 A CB 1.700 20.725 19.000 0.042 0.000 1.337 28 A HN 0.888 nan 8.150 nan 0.000 0.423 29 E N -0.703 119.485 120.200 -0.019 0.000 2.433 29 E HA 0.765 5.115 4.350 0.001 0.000 0.278 29 E C -0.988 175.504 176.600 -0.180 0.000 0.976 29 E CA -0.736 55.577 56.400 -0.146 0.000 0.793 29 E CB 1.980 31.560 29.700 -0.200 0.000 1.311 29 E HN 1.539 nan 8.360 nan 0.000 0.460 30 A N 1.140 123.738 122.820 -0.369 0.000 2.587 30 A HA 0.768 5.088 4.320 0.001 0.000 0.293 30 A C -1.875 175.401 177.584 -0.513 0.000 1.087 30 A CA -0.786 51.103 52.037 -0.246 0.000 0.692 30 A CB 1.076 20.024 19.000 -0.087 0.000 1.291 30 A HN 0.453 nan 8.150 nan 0.000 0.407 31 F N -0.213 119.752 119.950 0.025 0.000 2.576 31 F HA 0.632 5.161 4.527 0.002 0.000 0.313 31 F C -0.241 175.576 175.800 0.028 0.000 1.078 31 F CA -0.798 57.218 58.000 0.026 0.000 0.921 31 F CB 2.600 41.614 39.000 0.023 0.000 1.232 31 F HN 0.307 nan 8.300 nan 0.000 0.459 32 V N 2.027 122.072 119.914 0.218 0.000 2.444 32 V HA 0.384 4.505 4.120 0.001 0.000 0.294 32 V C -0.619 175.561 176.094 0.143 0.000 1.022 32 V CA -0.887 61.503 62.300 0.151 0.000 0.850 32 V CB 1.410 33.305 31.823 0.120 0.000 0.992 32 V HN 0.548 nan 8.190 nan 0.000 0.426 33 E N 5.057 125.326 120.200 0.115 0.000 2.229 33 E HA 0.473 4.823 4.350 0.001 0.000 0.283 33 E C -0.641 176.003 176.600 0.074 0.000 1.030 33 E CA -0.199 56.250 56.400 0.082 0.000 0.836 33 E CB 1.745 31.477 29.700 0.054 0.000 1.068 33 E HN 0.515 nan 8.360 nan 0.000 0.401 34 L N 2.019 123.279 121.223 0.061 0.000 2.334 34 L HA 0.384 4.725 4.340 0.001 0.000 0.275 34 L C 1.018 177.910 176.870 0.037 0.000 1.036 34 L CA -0.836 54.034 54.840 0.050 0.000 0.807 34 L CB 1.198 43.284 42.059 0.044 0.000 1.231 34 L HN 0.473 nan 8.230 nan 0.000 0.438 35 T N -2.994 111.580 114.554 0.032 0.000 2.862 35 T HA 0.196 4.546 4.350 0.001 0.000 0.276 35 T C 0.859 175.570 174.700 0.018 0.000 0.974 35 T CA -0.756 61.358 62.100 0.024 0.000 0.966 35 T CB 1.596 70.478 68.868 0.023 0.000 1.072 35 T HN 0.485 nan 8.240 nan 0.000 0.538 36 E N 0.597 120.805 120.200 0.014 0.000 2.110 36 E HA -0.122 4.229 4.350 0.001 0.000 0.193 36 E C 1.972 178.577 176.600 0.008 0.000 0.988 36 E CA 1.285 57.691 56.400 0.011 0.000 0.804 36 E CB -0.207 29.498 29.700 0.008 0.000 0.745 36 E HN 0.759 nan 8.360 nan 0.000 0.458 37 E N 0.694 120.898 120.200 0.007 0.000 2.077 37 E HA -0.127 4.223 4.350 0.001 0.000 0.193 37 E C 1.951 178.551 176.600 0.000 0.000 0.989 37 E CA 1.334 57.736 56.400 0.002 0.000 0.800 37 E CB -0.320 29.381 29.700 0.000 0.000 0.746 37 E HN 0.248 nan 8.360 nan 0.000 0.452 38 A N 0.754 123.576 122.820 0.004 0.000 1.930 38 A HA -0.100 4.221 4.320 0.001 0.000 0.217 38 A C 2.153 179.742 177.584 0.007 0.000 1.175 38 A CA 1.095 53.133 52.037 0.002 0.000 0.627 38 A CB -0.582 18.424 19.000 0.010 0.000 0.815 38 A HN 0.253 nan 8.150 nan 0.000 0.443 39 L N -0.170 121.060 121.223 0.012 0.000 2.017 39 L HA -0.102 4.239 4.340 0.001 0.000 0.208 39 L C 2.553 179.428 176.870 0.008 0.000 1.073 39 L CA 2.614 57.462 54.840 0.014 0.000 0.745 39 L CB -0.868 41.201 42.059 0.016 0.000 0.894 39 L HN 0.327 nan 8.230 nan 0.000 0.432 40 S N -0.841 114.862 115.700 0.006 0.000 2.383 40 S HA -0.205 4.266 4.470 0.001 0.000 0.229 40 S C 2.130 176.730 174.600 0.001 0.000 1.030 40 S CA 1.319 59.521 58.200 0.003 0.000 1.002 40 S CB -0.482 62.719 63.200 0.002 0.000 0.829 40 S HN 0.678 nan 8.310 nan 0.000 0.467 41 A N 1.173 123.992 122.820 -0.002 0.000 1.898 41 A HA 0.085 4.405 4.320 0.001 0.000 0.216 41 A C 2.182 179.764 177.584 -0.003 0.000 1.181 41 A CA 1.312 53.346 52.037 -0.005 0.000 0.620 41 A CB -0.721 18.272 19.000 -0.011 0.000 0.819 41 A HN 0.574 nan 8.150 nan 0.000 0.442 42 L N -0.556 120.668 121.223 0.000 0.000 2.201 42 L HA -0.135 4.206 4.340 0.001 0.000 0.212 42 L C 2.073 178.946 176.870 0.004 0.000 1.105 42 L CA 1.105 55.947 54.840 0.003 0.000 0.775 42 L CB -0.460 41.605 42.059 0.009 0.000 0.913 42 L HN 0.475 nan 8.230 nan 0.000 0.440 43 E N 0.021 120.224 120.200 0.005 0.000 2.511 43 E HA -0.108 4.243 4.350 0.001 0.000 0.196 43 E C 1.235 177.837 176.600 0.002 0.000 1.066 43 E CA 0.404 56.806 56.400 0.005 0.000 0.871 43 E CB 0.214 29.917 29.700 0.005 0.000 0.863 43 E HN 0.459 nan 8.360 nan 0.000 0.520 44 K N -0.984 119.417 120.400 0.001 0.000 2.402 44 K HA 0.169 4.489 4.320 0.001 0.000 0.203 44 K C 0.869 177.468 176.600 -0.002 0.000 1.077 44 K CA 0.424 56.711 56.287 -0.001 0.000 1.051 44 K CB 1.612 34.111 32.500 -0.002 0.000 0.907 44 K HN 0.145 nan 8.250 nan 0.000 0.554 45 G N 0.822 109.621 108.800 -0.002 0.000 2.184 45 G HA2 -0.079 3.881 3.960 0.001 0.000 0.206 45 G HA3 -0.079 3.881 3.960 0.001 0.000 0.206 45 G C 0.362 175.259 174.900 -0.005 0.000 0.995 45 G CA -0.230 44.868 45.100 -0.002 0.000 0.651 45 G HN 0.665 nan 8.290 nan 0.000 0.511 46 G N -2.192 106.604 108.800 -0.007 0.000 2.343 46 G HA2 0.408 4.369 3.960 0.001 0.000 0.562 46 G HA3 0.408 4.369 3.960 0.001 0.000 0.562 46 G C 0.045 174.937 174.900 -0.013 0.000 1.269 46 G CA 0.604 45.697 45.100 -0.011 0.000 1.011 46 G HN 1.832 nan 8.290 nan 0.000 0.498 47 V N -2.968 116.935 119.914 -0.018 0.000 2.592 47 V HA 0.699 4.819 4.120 0.001 0.000 0.278 47 V C 1.057 177.141 176.094 -0.017 0.000 1.087 47 V CA 0.540 62.829 62.300 -0.018 0.000 1.282 47 V CB 0.070 31.879 31.823 -0.024 0.000 1.543 47 V HN 2.913 nan 8.190 nan 0.000 0.606 48 G N 1.691 110.483 108.800 -0.013 0.000 2.417 48 G HA2 -0.225 3.736 3.960 0.001 0.000 0.291 48 G HA3 -0.225 3.736 3.960 0.001 0.000 0.291 48 G C 0.181 175.073 174.900 -0.013 0.000 1.094 48 G CA 0.661 45.754 45.100 -0.012 0.000 1.146 48 G HN 0.964 nan 8.290 nan 0.000 0.519 49 K N -1.146 119.247 120.400 -0.012 0.000 2.255 49 K HA 0.412 4.732 4.320 0.001 0.000 0.161 49 K C 0.820 177.414 176.600 -0.010 0.000 1.937 49 K CA 0.754 57.034 56.287 -0.012 0.000 1.030 49 K CB -0.029 32.461 32.500 -0.018 0.000 1.857 49 K HN 2.236 nan 8.250 nan 0.000 0.500 50 G N 1.162 109.957 108.800 -0.009 0.000 2.423 50 G HA2 -0.120 3.840 3.960 0.001 0.000 0.684 50 G HA3 -0.120 3.840 3.960 0.001 0.000 0.684 50 G C -1.886 173.011 174.900 -0.006 0.000 1.309 50 G CA -0.394 44.703 45.100 -0.006 0.000 0.950 50 G HN 0.065 nan 8.290 nan 0.000 0.587 51 D N 0.928 121.326 120.400 -0.004 0.000 2.338 51 D HA 0.391 5.032 4.640 0.001 0.000 0.255 51 D C -0.801 175.498 176.300 -0.002 0.000 1.237 51 D CA -1.659 52.340 54.000 -0.003 0.000 0.883 51 D CB 1.465 42.264 40.800 -0.001 0.000 1.087 51 D HN -0.004 nan 8.370 nan 0.000 0.485 52 P HA -0.130 nan 4.420 nan 0.000 0.216 52 P C 1.652 178.955 177.300 0.005 0.000 1.153 52 P CA 0.941 64.041 63.100 0.000 0.000 0.858 52 P CB 0.263 31.962 31.700 -0.002 0.000 0.789 53 L N -1.624 119.602 121.223 0.005 0.000 2.093 53 L HA -0.125 4.216 4.340 0.001 0.000 0.208 53 L C 2.321 179.192 176.870 0.002 0.000 1.085 53 L CA 1.222 56.065 54.840 0.005 0.000 0.755 53 L CB -1.128 40.934 42.059 0.005 0.000 0.904 53 L HN -0.109 nan 8.230 nan 0.000 0.435 54 V N -0.645 119.270 119.914 0.002 0.000 2.323 54 V HA -0.198 3.923 4.120 0.001 0.000 0.244 54 V C 2.443 178.538 176.094 0.002 0.000 1.041 54 V CA 1.359 63.659 62.300 0.001 0.000 1.025 54 V CB -0.171 31.652 31.823 0.001 0.000 0.656 54 V HN 0.175 nan 8.190 nan 0.000 0.451 55 V N 0.482 120.398 119.914 0.003 0.000 2.407 55 V HA -0.228 3.892 4.120 0.001 0.000 0.248 55 V C 2.699 178.797 176.094 0.006 0.000 1.055 55 V CA 1.934 64.236 62.300 0.004 0.000 1.049 55 V CB -1.139 30.686 31.823 0.004 0.000 0.662 55 V HN 0.546 nan 8.190 nan 0.000 0.455 56 A N -0.846 121.979 122.820 0.007 0.000 1.930 56 A HA -0.251 4.070 4.320 0.001 0.000 0.217 56 A C 2.263 179.849 177.584 0.004 0.000 1.175 56 A CA 1.754 53.796 52.037 0.010 0.000 0.627 56 A CB -0.503 18.504 19.000 0.012 0.000 0.815 56 A HN 0.500 nan 8.150 nan 0.000 0.443 57 Q N -0.124 119.676 119.800 0.001 0.000 2.084 57 Q HA -0.134 4.207 4.340 0.001 0.000 0.202 57 Q C 2.045 178.044 176.000 -0.000 0.000 0.978 57 Q CA 1.609 57.411 55.803 -0.002 0.000 0.844 57 Q CB -0.241 28.495 28.738 -0.003 0.000 0.898 57 Q HN 0.700 nan 8.270 nan 0.000 0.426 58 L N 0.049 121.273 121.223 0.002 0.000 2.109 58 L HA -0.111 4.229 4.340 0.001 0.000 0.207 58 L C 2.557 179.429 176.870 0.004 0.000 1.086 58 L CA 0.894 55.736 54.840 0.003 0.000 0.760 58 L CB -0.542 41.519 42.059 0.003 0.000 0.910 58 L HN 0.165 nan 8.230 nan 0.000 0.437 59 A N 0.253 123.077 122.820 0.006 0.000 1.972 59 A HA -0.138 4.183 4.320 0.001 0.000 0.219 59 A C 2.376 179.964 177.584 0.006 0.000 1.169 59 A CA 1.704 53.746 52.037 0.008 0.000 0.635 59 A CB -1.144 17.863 19.000 0.012 0.000 0.810 59 A HN 0.447 nan 8.150 nan 0.000 0.446 60 G N 0.060 108.862 108.800 0.004 0.000 2.402 60 G HA2 -0.168 3.793 3.960 0.001 0.000 0.216 60 G HA3 -0.168 3.793 3.960 0.001 0.000 0.216 60 G C 1.517 176.418 174.900 0.003 0.000 1.162 60 G CA 1.093 46.194 45.100 0.001 0.000 0.777 60 G HN 0.488 nan 8.290 nan 0.000 0.539 61 I N 0.291 120.863 120.570 0.003 0.000 2.179 61 I HA -0.121 4.050 4.170 0.001 0.000 0.242 61 I C 2.722 178.842 176.117 0.006 0.000 1.088 61 I CA 0.662 61.964 61.300 0.005 0.000 1.357 61 I CB -0.251 37.751 38.000 0.004 0.000 1.051 61 I HN 0.118 nan 8.210 nan 0.000 0.409 62 L N 0.615 121.841 121.223 0.006 0.000 2.046 62 L HA -0.216 4.125 4.340 0.001 0.000 0.208 62 L C 2.860 179.734 176.870 0.007 0.000 1.077 62 L CA 1.419 56.263 54.840 0.007 0.000 0.747 62 L CB -0.705 41.358 42.059 0.006 0.000 0.896 62 L HN 0.249 nan 8.230 nan 0.000 0.432 63 A N -0.087 122.737 122.820 0.007 0.000 1.933 63 A HA -0.181 4.139 4.320 0.001 0.000 0.218 63 A C 2.536 180.124 177.584 0.007 0.000 1.175 63 A CA 1.683 53.723 52.037 0.006 0.000 0.628 63 A CB -0.696 18.308 19.000 0.006 0.000 0.814 63 A HN 0.414 nan 8.150 nan 0.000 0.444 64 A N -0.062 122.762 122.820 0.008 0.000 1.908 64 A HA -0.191 4.129 4.320 0.001 0.000 0.218 64 A C 2.093 179.684 177.584 0.011 0.000 1.181 64 A CA 1.841 53.884 52.037 0.010 0.000 0.627 64 A CB -0.426 18.581 19.000 0.011 0.000 0.818 64 A HN 0.547 nan 8.150 nan 0.000 0.445 65 K N -0.460 119.946 120.400 0.011 0.000 2.288 65 K HA -0.044 4.276 4.320 0.001 0.000 0.201 65 K C 1.371 177.977 176.600 0.010 0.000 1.048 65 K CA 1.190 57.484 56.287 0.011 0.000 0.956 65 K CB -0.052 32.454 32.500 0.010 0.000 0.746 65 K HN 0.414 nan 8.250 nan 0.000 0.461 66 K N 0.062 120.467 120.400 0.008 0.000 2.404 66 K HA 0.069 4.389 4.320 0.001 0.000 0.194 66 K C 1.476 178.079 176.600 0.005 0.000 1.023 66 K CA 0.248 56.539 56.287 0.006 0.000 1.094 66 K CB 0.425 32.928 32.500 0.005 0.000 0.841 66 K HN 0.008 nan 8.250 nan 0.000 0.523 67 T N 1.624 116.182 114.554 0.007 0.000 2.624 67 T HA -0.255 4.095 4.350 0.001 0.000 0.268 67 T C 2.027 176.729 174.700 0.004 0.000 1.041 67 T CA 1.862 63.965 62.100 0.006 0.000 1.159 67 T CB -0.231 68.643 68.868 0.010 0.000 0.863 67 T HN 0.372 nan 8.240 nan 0.000 0.434 68 A N 0.967 123.791 122.820 0.006 0.000 2.070 68 A HA -0.117 4.204 4.320 0.001 0.000 0.220 68 A C 2.034 179.614 177.584 -0.008 0.000 1.159 68 A CA 1.909 53.946 52.037 0.001 0.000 0.656 68 A CB -0.611 18.393 19.000 0.008 0.000 0.800 68 A HN 0.525 nan 8.150 nan 0.000 0.453 69 D N -0.801 119.596 120.400 -0.005 0.000 2.277 69 D HA 0.022 4.663 4.640 0.001 0.000 0.208 69 D C 1.699 177.994 176.300 -0.008 0.000 0.962 69 D CA 0.716 54.712 54.000 -0.007 0.000 0.865 69 D CB -0.018 40.780 40.800 -0.003 0.000 0.939 69 D HN 0.446 nan 8.370 nan 0.000 0.510 70 L N -0.313 120.906 121.223 -0.007 0.000 2.298 70 L HA 0.234 4.575 4.340 0.001 0.000 0.209 70 L C 0.573 177.436 176.870 -0.011 0.000 1.084 70 L CA 0.223 55.059 54.840 -0.008 0.000 0.816 70 L CB 0.218 42.275 42.059 -0.004 0.000 0.967 70 L HN -0.055 nan 8.230 nan 0.000 0.460 71 I N 0.906 121.469 120.570 -0.013 0.000 2.291 71 I HA 0.141 4.311 4.170 0.001 0.000 0.290 71 I C -1.431 174.670 176.117 -0.027 0.000 1.050 71 I CA -1.748 59.542 61.300 -0.017 0.000 1.245 71 I CB 1.090 39.083 38.000 -0.012 0.000 1.405 71 I HN -0.168 nan 8.210 nan 0.000 0.478 72 P HA -0.227 nan 4.420 nan 0.000 0.218 72 P C 1.266 178.530 177.300 -0.060 0.000 1.165 72 P CA 1.704 64.781 63.100 -0.039 0.000 0.922 72 P CB 0.160 31.841 31.700 -0.033 0.000 0.794 73 L N -2.498 118.685 121.223 -0.067 0.000 2.611 73 L HA 0.121 4.461 4.340 0.001 0.000 0.229 73 L C 1.079 177.852 176.870 -0.162 0.000 1.137 73 L CA -0.524 54.250 54.840 -0.110 0.000 0.901 73 L CB -0.534 41.475 42.059 -0.083 0.000 1.098 73 L HN 0.062 nan 8.230 nan 0.000 0.456 74 C N 0.897 120.139 119.300 -0.096 0.000 2.653 74 C HA 0.129 4.590 4.460 0.001 0.000 0.421 74 C C 0.779 175.713 174.990 -0.093 0.000 1.334 74 C CA -0.399 58.590 59.018 -0.048 0.000 1.885 74 C CB -0.487 27.252 27.740 -0.002 0.000 2.645 74 C HN 0.360 nan 8.230 nan 0.000 0.601 75 H N 4.913 123.974 119.070 -0.015 0.000 2.722 75 H HA 0.318 4.875 4.556 0.001 0.000 0.328 75 H C -2.105 173.217 175.328 -0.010 0.000 1.067 75 H CA -0.872 55.168 56.048 -0.013 0.000 1.447 75 H CB 0.106 29.859 29.762 -0.015 0.000 1.469 75 H HN 0.539 nan 8.280 nan 0.000 0.544 76 P HA 0.138 nan 4.420 nan 0.000 0.276 76 P C -0.708 176.625 177.300 0.056 0.000 1.243 76 P CA 0.042 63.172 63.100 0.049 0.000 0.768 76 P CB 0.626 32.342 31.700 0.026 0.000 0.856 77 L N 5.094 126.342 121.223 0.042 0.000 2.409 77 L HA 0.552 4.892 4.340 0.001 0.000 0.262 77 L C -2.230 174.655 176.870 0.024 0.000 0.992 77 L CA -2.158 52.701 54.840 0.032 0.000 0.817 77 L CB 2.464 44.541 42.059 0.029 0.000 1.350 77 L HN 0.233 nan 8.230 nan 0.000 0.411 78 P HA 0.325 nan 4.420 nan 0.000 0.287 78 P C -1.015 176.301 177.300 0.026 0.000 1.294 78 P CA -0.302 62.811 63.100 0.021 0.000 0.776 78 P CB 1.013 32.725 31.700 0.019 0.000 0.889 79 L N 3.070 124.309 121.223 0.027 0.000 2.371 79 L HA 0.245 4.586 4.340 0.001 0.000 0.272 79 L C 1.749 178.640 176.870 0.035 0.000 1.124 79 L CA -0.165 54.694 54.840 0.031 0.000 0.816 79 L CB 1.013 43.088 42.059 0.027 0.000 1.129 79 L HN 0.469 nan 8.230 nan 0.000 0.448 80 T N -2.295 112.286 114.554 0.044 0.000 3.023 80 T HA 0.337 4.688 4.350 0.001 0.000 0.253 80 T C 0.503 175.224 174.700 0.034 0.000 1.038 80 T CA 0.105 62.232 62.100 0.045 0.000 0.962 80 T CB 0.474 69.383 68.868 0.069 0.000 1.018 80 T HN 0.719 nan 8.240 nan 0.000 0.521 81 G N 0.176 108.995 108.800 0.032 0.000 2.752 81 G HA2 0.529 4.489 3.960 0.001 0.000 0.298 81 G HA3 0.529 4.489 3.960 0.001 0.000 0.298 81 G C -2.011 172.902 174.900 0.022 0.000 1.434 81 G CA -0.556 44.557 45.100 0.023 0.000 1.004 81 G HN 0.272 nan 8.290 nan 0.000 0.560 82 V N 1.957 121.880 119.914 0.015 0.000 2.655 82 V HA 0.548 4.668 4.120 0.001 0.000 0.301 82 V C -1.034 175.065 176.094 0.008 0.000 1.082 82 V CA -0.889 61.419 62.300 0.014 0.000 0.899 82 V CB 1.850 33.680 31.823 0.013 0.000 1.014 82 V HN 0.761 nan 8.190 nan 0.000 0.429 83 E N 3.615 123.819 120.200 0.007 0.000 2.234 83 E HA 0.720 5.071 4.350 0.001 0.000 0.266 83 E C -1.471 175.128 176.600 -0.002 0.000 0.877 83 E CA -0.576 55.824 56.400 0.001 0.000 0.758 83 E CB 3.151 32.850 29.700 -0.001 0.000 1.170 83 E HN 0.385 nan 8.360 nan 0.000 0.415 84 V N 2.677 122.588 119.914 -0.005 0.000 2.709 84 V HA 0.491 4.612 4.120 0.001 0.000 0.308 84 V C -0.281 175.804 176.094 -0.014 0.000 1.062 84 V CA -0.817 61.476 62.300 -0.011 0.000 0.901 84 V CB 2.480 34.298 31.823 -0.009 0.000 1.003 84 V HN 0.522 nan 8.190 nan 0.000 0.425 85 R N 2.685 123.172 120.500 -0.023 0.000 2.561 85 R HA 0.818 5.159 4.340 0.001 0.000 0.297 85 R C -2.008 174.273 176.300 -0.032 0.000 0.969 85 R CA -0.436 55.651 56.100 -0.023 0.000 0.879 85 R CB 2.209 32.496 30.300 -0.022 0.000 1.178 85 R HN 0.532 nan 8.270 nan 0.000 0.445 86 V N 5.334 125.235 119.914 -0.022 0.000 2.357 86 V HA 0.269 4.389 4.120 0.001 0.000 0.281 86 V C -0.627 175.461 176.094 -0.011 0.000 1.015 86 V CA -0.661 61.625 62.300 -0.022 0.000 0.827 86 V CB 1.242 33.057 31.823 -0.013 0.000 1.018 86 V HN 0.826 nan 8.190 nan 0.000 0.432 87 E N 4.922 125.116 120.200 -0.010 0.000 2.256 87 E HA 0.629 4.980 4.350 0.001 0.000 0.267 87 E C -1.111 175.500 176.600 0.018 0.000 0.892 87 E CA -0.960 55.442 56.400 0.004 0.000 0.775 87 E CB 3.163 32.866 29.700 0.005 0.000 1.207 87 E HN 0.437 nan 8.360 nan 0.000 0.420 88 L N 3.186 124.422 121.223 0.022 0.000 2.305 88 L HA 0.310 4.650 4.340 0.001 0.000 0.281 88 L C -0.881 176.011 176.870 0.037 0.000 1.085 88 L CA -0.717 54.142 54.840 0.031 0.000 0.813 88 L CB 0.472 42.545 42.059 0.023 0.000 1.157 88 L HN 0.581 nan 8.230 nan 0.000 0.436 89 L N 6.318 127.571 121.223 0.051 0.000 2.371 89 L HA 0.275 4.616 4.340 0.001 0.000 0.262 89 L C 1.091 177.986 176.870 0.042 0.000 1.054 89 L CA -0.488 54.382 54.840 0.051 0.000 0.924 89 L CB 0.998 43.103 42.059 0.076 0.000 1.295 89 L HN 0.711 nan 8.230 nan 0.000 0.441 90 K N 1.627 122.045 120.400 0.030 0.000 2.015 90 K HA -0.243 4.077 4.320 0.001 0.000 0.216 90 K C 2.124 178.736 176.600 0.022 0.000 1.052 90 K CA 1.913 58.215 56.287 0.024 0.000 0.937 90 K CB -0.097 32.413 32.500 0.018 0.000 0.719 90 K HN 0.687 nan 8.250 nan 0.000 0.446 91 A N 1.720 124.552 122.820 0.019 0.000 1.908 91 A HA -0.230 4.090 4.320 0.001 0.000 0.218 91 A C 1.775 179.368 177.584 0.015 0.000 1.181 91 A CA 1.782 53.828 52.037 0.015 0.000 0.627 91 A CB -0.431 18.577 19.000 0.013 0.000 0.818 91 A HN 0.390 nan 8.150 nan 0.000 0.445 92 E N -0.529 119.684 120.200 0.021 0.000 2.481 92 E HA 0.024 4.374 4.350 0.001 0.000 0.195 92 E C -0.426 176.188 176.600 0.023 0.000 1.047 92 E CA 0.106 56.517 56.400 0.018 0.000 0.867 92 E CB -0.067 29.648 29.700 0.025 0.000 0.858 92 E HN 0.538 nan 8.360 nan 0.000 0.513 93 K N 0.799 121.216 120.400 0.029 0.000 3.257 93 K HA -0.226 4.095 4.320 0.001 0.000 0.270 93 K C -0.258 176.371 176.600 0.048 0.000 0.984 93 K CA 0.414 56.721 56.287 0.033 0.000 0.739 93 K CB -1.203 31.311 32.500 0.023 0.000 1.351 93 K HN 0.103 nan 8.250 nan 0.000 0.463 94 R N 0.105 120.645 120.500 0.067 0.000 2.698 94 R HA 0.473 4.813 4.340 0.001 0.000 0.275 94 R C -1.180 175.191 176.300 0.120 0.000 1.001 94 R CA -0.809 55.355 56.100 0.108 0.000 0.896 94 R CB 2.196 32.575 30.300 0.132 0.000 1.218 94 R HN 0.011 nan 8.270 nan 0.000 0.462 95 V N 3.676 123.670 119.914 0.133 0.000 2.384 95 V HA 0.456 4.576 4.120 0.001 0.000 0.287 95 V C -0.133 176.013 176.094 0.087 0.000 1.020 95 V CA -0.642 61.712 62.300 0.090 0.000 0.850 95 V CB 1.491 33.351 31.823 0.062 0.000 0.987 95 V HN 0.606 nan 8.190 nan 0.000 0.436 96 R N 4.459 124.975 120.500 0.027 0.000 2.338 96 R HA 0.686 5.027 4.340 0.001 0.000 0.317 96 R C -1.503 174.690 176.300 -0.179 0.000 0.968 96 R CA -0.599 55.416 56.100 -0.142 0.000 0.849 96 R CB 1.114 31.382 30.300 -0.053 0.000 1.128 96 R HN 0.605 nan 8.270 nan 0.000 0.448 97 I N 3.400 123.799 120.570 -0.285 0.000 2.404 97 I HA 0.312 4.483 4.170 0.001 0.000 0.293 97 I C -0.541 175.456 176.117 -0.200 0.000 0.992 97 I CA -0.280 60.913 61.300 -0.179 0.000 1.149 97 I CB 2.034 39.957 38.000 -0.127 0.000 1.315 97 I HN 0.577 nan 8.210 nan 0.000 0.446 98 E N 4.773 124.903 120.200 -0.117 0.000 2.293 98 E HA 0.879 5.230 4.350 0.001 0.000 0.270 98 E C -1.293 175.281 176.600 -0.044 0.000 0.879 98 E CA -1.217 55.132 56.400 -0.085 0.000 0.756 98 E CB 2.549 32.209 29.700 -0.066 0.000 1.208 98 E HN 0.616 nan 8.360 nan 0.000 0.428 99 A N 1.757 124.563 122.820 -0.023 0.000 2.427 99 A HA 0.664 4.985 4.320 0.001 0.000 0.298 99 A C -0.927 176.666 177.584 0.015 0.000 1.036 99 A CA -0.647 51.387 52.037 -0.006 0.000 0.701 99 A CB 1.912 20.908 19.000 -0.006 0.000 1.250 99 A HN 0.424 nan 8.150 nan 0.000 0.412 100 T N 1.766 116.331 114.554 0.018 0.000 2.812 100 T HA 0.589 4.939 4.350 0.001 0.000 0.282 100 T C -0.661 174.059 174.700 0.032 0.000 0.990 100 T CA -0.302 61.818 62.100 0.034 0.000 0.960 100 T CB 1.247 70.131 68.868 0.027 0.000 0.948 100 T HN 0.577 nan 8.240 nan 0.000 0.438 101 V N 4.059 123.999 119.914 0.043 0.000 2.715 101 V HA 0.639 4.759 4.120 0.001 0.000 0.310 101 V C -0.293 175.832 176.094 0.052 0.000 1.054 101 V CA -0.928 61.396 62.300 0.040 0.000 0.928 101 V CB 2.139 33.983 31.823 0.034 0.000 1.007 101 V HN 0.751 nan 8.190 nan 0.000 0.437 102 K N 1.309 121.739 120.400 0.050 0.000 2.482 102 K HA 0.872 5.193 4.320 0.001 0.000 0.257 102 K C -0.849 175.795 176.600 0.073 0.000 0.969 102 K CA -0.708 55.619 56.287 0.067 0.000 0.842 102 K CB 2.481 35.017 32.500 0.060 0.000 1.359 102 K HN 0.752 nan 8.250 nan 0.000 0.441 103 T N 0.001 114.617 114.554 0.103 0.000 2.652 103 T HA 0.224 4.575 4.350 0.001 0.000 0.303 103 T C -2.065 172.716 174.700 0.135 0.000 1.738 103 T CA -0.808 61.352 62.100 0.100 0.000 0.969 103 T CB 1.336 70.236 68.868 0.054 0.000 1.778 103 T HN 0.531 nan 8.240 nan 0.000 0.494 104 K N 1.248 121.693 120.400 0.074 0.000 2.559 104 K HA 0.779 5.099 4.320 0.001 0.000 0.249 104 K C -0.927 175.630 176.600 -0.071 0.000 0.958 104 K CA -0.402 55.861 56.287 -0.040 0.000 0.901 104 K CB 0.822 33.264 32.500 -0.098 0.000 1.124 104 K HN 0.822 nan 8.250 nan 0.000 0.437 105 A N 3.294 126.062 122.820 -0.086 0.000 2.524 105 A HA 0.368 4.689 4.320 0.001 0.000 0.303 105 A C -0.742 176.780 177.584 -0.102 0.000 1.195 105 A CA -0.644 51.344 52.037 -0.082 0.000 0.651 105 A CB 0.910 19.876 19.000 -0.056 0.000 1.323 105 A HN 0.654 nan 8.150 nan 0.000 0.479 106 E N 0.052 120.185 120.200 -0.113 0.000 2.474 106 E HA 0.219 4.570 4.350 0.001 0.000 0.195 106 E C 0.138 176.635 176.600 -0.171 0.000 1.039 106 E CA 0.914 57.237 56.400 -0.129 0.000 0.881 106 E CB 0.607 30.233 29.700 -0.123 0.000 0.970 106 E HN 0.729 nan 8.360 nan 0.000 0.486 107 T N -3.174 111.271 114.554 -0.182 0.000 2.883 107 T HA 0.687 5.037 4.350 0.001 0.000 0.296 107 T C 0.508 175.145 174.700 -0.105 0.000 1.117 107 T CA -0.800 61.179 62.100 -0.201 0.000 1.006 107 T CB 1.620 70.251 68.868 -0.394 0.000 1.191 107 T HN -0.006 nan 8.240 nan 0.000 0.508 108 G N -0.487 108.266 108.800 -0.078 0.000 2.580 108 G HA2 0.489 4.450 3.960 0.001 0.000 0.278 108 G HA3 0.489 4.450 3.960 0.001 0.000 0.278 108 G C 0.521 175.410 174.900 -0.018 0.000 1.212 108 G CA -0.325 44.751 45.100 -0.040 0.000 0.939 108 G HN 1.542 nan 8.290 nan 0.000 0.513 109 V N -2.035 117.878 119.914 -0.001 0.000 2.940 109 V HA 0.319 4.439 4.120 0.001 0.000 0.366 109 V C 1.088 177.187 176.094 0.008 0.000 1.353 109 V CA -0.147 62.160 62.300 0.011 0.000 1.232 109 V CB -0.061 31.777 31.823 0.026 0.000 1.278 109 V HN 0.564 nan 8.190 nan 0.000 0.546 110 E N 0.635 120.828 120.200 -0.011 0.000 2.077 110 E HA -0.116 4.235 4.350 0.001 0.000 0.193 110 E C 1.984 178.576 176.600 -0.013 0.000 0.989 110 E CA 1.742 58.129 56.400 -0.023 0.000 0.800 110 E CB -0.259 29.398 29.700 -0.072 0.000 0.746 110 E HN 0.427 nan 8.360 nan 0.000 0.452 111 M N 0.356 119.950 119.600 -0.010 0.000 2.159 111 M HA -0.114 4.366 4.480 0.001 0.000 0.263 111 M C 1.841 178.143 176.300 0.004 0.000 1.063 111 M CA 1.445 56.742 55.300 -0.004 0.000 1.110 111 M CB -0.755 31.847 32.600 0.002 0.000 1.374 111 M HN 0.010 nan 8.290 nan 0.000 0.411 112 E N 0.469 120.675 120.200 0.010 0.000 2.077 112 E HA -0.057 4.294 4.350 0.001 0.000 0.193 112 E C 2.139 178.747 176.600 0.013 0.000 0.989 112 E CA 1.622 58.030 56.400 0.013 0.000 0.800 112 E CB -0.360 29.351 29.700 0.018 0.000 0.746 112 E HN 0.502 nan 8.360 nan 0.000 0.452 113 A N 0.491 123.321 122.820 0.016 0.000 1.873 113 A HA -0.155 4.166 4.320 0.001 0.000 0.215 113 A C 2.086 179.677 177.584 0.011 0.000 1.186 113 A CA 1.319 53.367 52.037 0.019 0.000 0.616 113 A CB -0.321 18.700 19.000 0.035 0.000 0.823 113 A HN 0.121 nan 8.150 nan 0.000 0.442 114 M N -0.264 119.341 119.600 0.008 0.000 2.117 114 M HA -0.110 4.370 4.480 0.001 0.000 0.262 114 M C 2.176 178.477 176.300 0.000 0.000 1.065 114 M CA 2.048 57.350 55.300 0.004 0.000 1.114 114 M CB -1.840 30.759 32.600 -0.002 0.000 1.361 114 M HN 0.440 nan 8.290 nan 0.000 0.408 115 T N 1.013 115.567 114.554 0.001 0.000 2.821 115 T HA -0.011 4.340 4.350 0.001 0.000 0.267 115 T C 1.925 176.625 174.700 0.000 0.000 1.046 115 T CA 1.407 63.507 62.100 0.000 0.000 1.139 115 T CB -0.289 68.579 68.868 0.001 0.000 0.871 115 T HN 0.473 nan 8.240 nan 0.000 0.454 116 A N 0.697 123.517 122.820 0.001 0.000 1.902 116 A HA -0.137 4.184 4.320 0.001 0.000 0.217 116 A C 2.685 180.265 177.584 -0.007 0.000 1.181 116 A CA 1.544 53.580 52.037 -0.001 0.000 0.623 116 A CB -1.312 17.688 19.000 0.001 0.000 0.818 116 A HN 0.626 nan 8.150 nan 0.000 0.443 117 C N -1.164 118.128 119.300 -0.013 0.000 2.446 117 C HA 0.114 4.574 4.460 0.001 0.000 0.277 117 C C 3.330 178.309 174.990 -0.018 0.000 1.275 117 C CA 0.645 59.647 59.018 -0.027 0.000 1.727 117 C CB -1.324 26.392 27.740 -0.039 0.000 2.010 117 C HN 0.706 nan 8.230 nan 0.000 0.486 118 A N 0.348 123.163 122.820 -0.008 0.000 1.877 118 A HA -0.113 4.208 4.320 0.001 0.000 0.216 118 A C 2.258 179.843 177.584 0.002 0.000 1.186 118 A CA 2.223 54.258 52.037 -0.003 0.000 0.620 118 A CB -0.729 18.269 19.000 -0.003 0.000 0.822 118 A HN 0.373 nan 8.150 nan 0.000 0.443 119 V N -0.310 119.606 119.914 0.004 0.000 2.548 119 V HA -0.158 3.963 4.120 0.001 0.000 0.249 119 V C 2.985 179.089 176.094 0.016 0.000 1.055 119 V CA 1.633 63.940 62.300 0.011 0.000 1.065 119 V CB -1.086 30.743 31.823 0.009 0.000 0.681 119 V HN 0.611 nan 8.190 nan 0.000 0.462 120 A N 0.231 123.056 122.820 0.008 0.000 1.902 120 A HA -0.090 4.231 4.320 0.001 0.000 0.217 120 A C 2.437 180.033 177.584 0.020 0.000 1.181 120 A CA 1.968 54.010 52.037 0.008 0.000 0.623 120 A CB -0.724 18.272 19.000 -0.006 0.000 0.818 120 A HN 0.541 nan 8.150 nan 0.000 0.443 121 A N -0.236 122.594 122.820 0.017 0.000 1.902 121 A HA -0.046 4.274 4.320 0.001 0.000 0.217 121 A C 2.145 179.773 177.584 0.074 0.000 1.181 121 A CA 1.488 53.547 52.037 0.037 0.000 0.623 121 A CB -0.630 18.384 19.000 0.023 0.000 0.818 121 A HN 0.467 nan 8.150 nan 0.000 0.443 122 L N -0.647 120.612 121.223 0.059 0.000 2.131 122 L HA -0.158 4.182 4.340 0.001 0.000 0.210 122 L C 2.670 179.620 176.870 0.133 0.000 1.092 122 L CA 1.663 56.557 54.840 0.090 0.000 0.759 122 L CB -0.640 41.448 42.059 0.048 0.000 0.903 122 L HN 0.356 nan 8.230 nan 0.000 0.435 123 T N -1.070 113.533 114.554 0.082 0.000 2.857 123 T HA -0.100 4.251 4.350 0.001 0.000 0.266 123 T C 2.008 176.746 174.700 0.063 0.000 1.048 123 T CA 0.926 63.065 62.100 0.064 0.000 1.139 123 T CB -0.035 68.855 68.868 0.037 0.000 0.874 123 T HN 0.043 nan 8.240 nan 0.000 0.455 124 V N 0.743 120.699 119.914 0.071 0.000 2.343 124 V HA -0.180 3.940 4.120 0.001 0.000 0.247 124 V C 2.028 178.166 176.094 0.074 0.000 1.051 124 V CA 1.627 63.963 62.300 0.060 0.000 1.036 124 V CB -0.694 31.168 31.823 0.065 0.000 0.654 124 V HN 0.513 nan 8.190 nan 0.000 0.451 125 Y N 1.573 121.880 120.300 0.011 0.000 2.145 125 Y HA -0.290 4.259 4.550 -0.001 0.000 0.286 125 Y C 2.360 178.266 175.900 0.010 0.000 1.145 125 Y CA 2.200 60.307 58.100 0.013 0.000 1.148 125 Y CB -0.505 37.964 38.460 0.014 0.000 0.981 125 Y HN 0.447 nan 8.280 nan 0.000 0.507 126 D N -0.064 120.358 120.400 0.036 0.000 2.133 126 D HA -0.249 4.391 4.640 0.001 0.000 0.195 126 D C 1.679 177.909 176.300 -0.115 0.000 0.997 126 D CA 2.036 56.010 54.000 -0.043 0.000 0.840 126 D CB -0.242 40.584 40.800 0.044 0.000 0.947 126 D HN 0.473 nan 8.370 nan 0.000 0.452 127 M N -0.706 118.847 119.600 -0.077 0.000 2.561 127 M HA 0.174 4.655 4.480 0.001 0.000 0.238 127 M C 0.870 177.115 176.300 -0.092 0.000 1.131 127 M CA 0.225 55.483 55.300 -0.069 0.000 1.046 127 M CB 0.638 33.219 32.600 -0.031 0.000 1.532 127 M HN 0.084 nan 8.290 nan 0.000 0.497 128 L N -0.623 120.510 121.223 -0.150 0.000 3.039 128 L HA 0.106 4.447 4.340 0.001 0.000 0.269 128 L C 1.997 178.736 176.870 -0.219 0.000 1.169 128 L CA 0.021 54.777 54.840 -0.139 0.000 0.986 128 L CB 0.045 42.052 42.059 -0.087 0.000 1.377 128 L HN 0.242 nan 8.230 nan 0.000 0.575 129 K N 1.046 121.211 120.400 -0.393 0.000 2.362 129 K HA -0.015 4.305 4.320 0.001 0.000 0.200 129 K C 1.787 178.260 176.600 -0.212 0.000 1.046 129 K CA 1.165 57.174 56.287 -0.463 0.000 0.952 129 K CB -0.101 31.924 32.500 -0.792 0.000 0.753 129 K HN 0.157 nan 8.250 nan 0.000 0.466 130 A N 1.462 124.191 122.820 -0.151 0.000 1.969 130 A HA 0.029 4.350 4.320 0.001 0.000 0.218 130 A C 2.341 179.888 177.584 -0.063 0.000 1.169 130 A CA 1.569 53.555 52.037 -0.086 0.000 0.635 130 A CB -0.476 18.485 19.000 -0.066 0.000 0.810 130 A HN 0.511 nan 8.150 nan 0.000 0.445 131 A N -1.772 121.008 122.820 -0.067 0.000 2.063 131 A HA 0.434 4.754 4.320 0.001 0.000 0.211 131 A C 0.881 178.444 177.584 -0.035 0.000 1.177 131 A CA 0.903 52.915 52.037 -0.042 0.000 0.759 131 A CB 0.245 19.224 19.000 -0.035 0.000 0.857 131 A HN 0.353 nan 8.150 nan 0.000 0.468 132 S N -0.264 115.403 115.700 -0.054 0.000 2.461 132 S HA 0.265 4.735 4.470 0.001 0.000 0.216 132 S C -0.012 174.572 174.600 -0.028 0.000 1.201 132 S CA -0.611 57.574 58.200 -0.024 0.000 1.171 132 S CB 1.312 64.510 63.200 -0.004 0.000 1.169 132 S HN 0.397 nan 8.310 nan 0.000 0.456 133 K N 1.379 121.782 120.400 0.005 0.000 2.365 133 K HA 0.009 4.330 4.320 0.001 0.000 0.199 133 K C 1.804 178.524 176.600 0.200 0.000 1.045 133 K CA 0.710 57.039 56.287 0.070 0.000 0.962 133 K CB 0.041 32.581 32.500 0.066 0.000 0.759 133 K HN 0.634 nan 8.250 nan 0.000 0.469 134 G N 0.870 109.751 108.800 0.134 0.000 2.985 134 G HA2 0.045 4.006 3.960 0.001 0.000 0.209 134 G HA3 0.045 4.006 3.960 0.001 0.000 0.209 134 G C 0.371 175.362 174.900 0.152 0.000 1.165 134 G CA -0.319 44.857 45.100 0.128 0.000 0.776 134 G HN 0.052 nan 8.290 nan 0.000 0.541 135 L N 1.303 122.661 121.223 0.224 0.000 2.559 135 L HA 0.108 4.448 4.340 0.001 0.000 0.282 135 L C -0.011 176.969 176.870 0.184 0.000 1.232 135 L CA -0.056 54.915 54.840 0.217 0.000 0.885 135 L CB 0.930 43.151 42.059 0.269 0.000 1.131 135 L HN -0.161 nan 8.230 nan 0.000 0.498 136 V N 4.572 124.548 119.914 0.103 0.000 2.513 136 V HA 0.363 4.483 4.120 0.001 0.000 0.299 136 V C 0.260 176.386 176.094 0.052 0.000 1.035 136 V CA -0.679 61.647 62.300 0.042 0.000 0.889 136 V CB 2.173 34.014 31.823 0.031 0.000 0.988 136 V HN 0.395 nan 8.190 nan 0.000 0.440 137 I N 4.433 125.009 120.570 0.010 0.000 2.325 137 I HA 0.424 4.594 4.170 0.001 0.000 0.291 137 I C 0.448 176.598 176.117 0.055 0.000 1.019 137 I CA 0.443 61.766 61.300 0.038 0.000 1.302 137 I CB 1.245 39.242 38.000 -0.006 0.000 1.401 137 I HN 0.825 nan 8.210 nan 0.000 0.485 138 S N 6.064 121.831 115.700 0.113 0.000 2.568 138 S HA 0.487 4.957 4.470 0.001 0.000 0.293 138 S C -0.359 174.366 174.600 0.208 0.000 1.089 138 S CA -0.597 57.672 58.200 0.115 0.000 0.945 138 S CB 2.454 65.698 63.200 0.073 0.000 1.077 138 S HN 0.518 nan 8.310 nan 0.000 0.485 139 Q N -0.114 119.780 119.800 0.157 0.000 2.460 139 Q HA -0.108 4.233 4.340 0.001 0.000 0.311 139 Q C -0.691 175.443 176.000 0.224 0.000 1.396 139 Q CA 0.440 56.368 55.803 0.209 0.000 0.838 139 Q CB -2.210 26.688 28.738 0.267 0.000 1.140 139 Q HN 0.742 nan 8.270 nan 0.000 0.415 140 V N 1.888 121.877 119.914 0.125 0.000 2.439 140 V HA 0.338 4.459 4.120 0.001 0.000 0.271 140 V C 0.980 177.124 176.094 0.084 0.000 1.040 140 V CA 0.543 62.890 62.300 0.078 0.000 1.002 140 V CB 0.566 32.413 31.823 0.040 0.000 1.000 140 V HN 0.436 nan 8.190 nan 0.000 0.477 141 R N 3.918 124.474 120.500 0.094 0.000 2.710 141 R HA 0.694 5.034 4.340 0.001 0.000 0.270 141 R C -1.707 174.667 176.300 0.123 0.000 1.021 141 R CA -1.136 55.031 56.100 0.112 0.000 0.889 141 R CB 1.548 31.941 30.300 0.155 0.000 1.243 141 R HN 0.419 nan 8.270 nan 0.000 0.464 142 L N 2.073 123.382 121.223 0.143 0.000 2.349 142 L HA 0.288 4.628 4.340 0.001 0.000 0.275 142 L C 0.170 177.273 176.870 0.389 0.000 1.115 142 L CA -0.114 54.844 54.840 0.196 0.000 0.820 142 L CB 1.048 43.143 42.059 0.059 0.000 1.135 142 L HN 0.814 nan 8.230 nan 0.000 0.445 143 L N 3.739 125.171 121.223 0.348 0.000 2.500 143 L HA 0.283 4.624 4.340 0.001 0.000 0.219 143 L C 0.150 177.235 176.870 0.359 0.000 1.057 143 L CA -0.120 54.897 54.840 0.295 0.000 0.854 143 L CB 0.053 42.216 42.059 0.173 0.000 1.078 143 L HN 0.639 nan 8.230 nan 0.000 0.480 144 H N 0.785 120.047 119.070 0.321 0.000 3.024 144 H HA 0.412 4.968 4.556 0.000 0.000 0.324 144 H C -1.835 173.673 175.328 0.300 0.000 1.347 144 H CA -0.689 55.539 56.048 0.300 0.000 1.182 144 H CB 2.349 32.179 29.762 0.114 0.000 1.889 144 H HN 0.004 nan 8.280 nan 0.000 0.528 145 K N 1.923 122.038 120.400 -0.476 0.000 2.598 145 K HA 0.768 5.088 4.320 0.001 0.000 0.271 145 K C -2.224 174.159 176.600 -0.362 0.000 0.947 145 K CA -0.320 55.840 56.287 -0.213 0.000 0.854 145 K CB 1.523 34.004 32.500 -0.031 0.000 1.401 145 K HN 0.680 nan 8.250 nan 0.000 0.415 146 A N 1.001 123.776 122.820 -0.075 0.000 2.515 146 A HA 0.982 5.303 4.320 0.001 0.000 0.296 146 A C 0.058 177.670 177.584 0.046 0.000 1.094 146 A CA -0.485 51.561 52.037 0.015 0.000 0.718 146 A CB 1.049 20.137 19.000 0.146 0.000 1.307 146 A HN 2.061 nan 8.150 nan 0.000 0.408 147 G N -0.939 107.892 108.800 0.052 0.000 2.690 147 G HA2 0.619 4.579 3.960 0.001 0.000 0.686 147 G HA3 0.619 4.579 3.960 0.001 0.000 0.686 147 G C 0.922 175.829 174.900 0.011 0.000 1.277 147 G CA 0.471 45.598 45.100 0.044 0.000 0.799 147 G HN 3.135 nan 8.290 nan 0.000 0.613 148 G N -0.004 108.795 108.800 -0.002 0.000 2.661 148 G HA2 0.231 4.191 3.960 0.001 0.000 0.685 148 G HA3 0.231 4.191 3.960 0.001 0.000 0.685 148 G C 0.794 175.689 174.900 -0.009 0.000 1.298 148 G CA 0.523 45.611 45.100 -0.019 0.000 0.855 148 G HN 1.530 nan 8.290 nan 0.000 0.560 149 K N -0.076 120.315 120.400 -0.015 0.000 2.057 149 K HA -0.085 4.235 4.320 0.001 0.000 0.206 149 K C 2.873 179.476 176.600 0.004 0.000 1.050 149 K CA 2.243 58.526 56.287 -0.006 0.000 0.935 149 K CB -0.420 32.073 32.500 -0.011 0.000 0.715 149 K HN 0.904 nan 8.250 nan 0.000 0.439 150 S N -0.239 115.462 115.700 0.002 0.000 2.469 150 S HA 0.011 4.482 4.470 0.001 0.000 0.238 150 S C 1.198 175.821 174.600 0.037 0.000 0.998 150 S CA 0.672 58.883 58.200 0.017 0.000 0.957 150 S CB -0.724 62.479 63.200 0.006 0.000 0.764 150 S HN 0.654 nan 8.310 nan 0.000 0.514 151 G N 1.192 110.009 108.800 0.029 0.000 2.598 151 G HA2 -0.299 3.662 3.960 0.001 0.000 0.244 151 G HA3 -0.299 3.662 3.960 0.001 0.000 0.244 151 G C -0.454 174.476 174.900 0.051 0.000 1.302 151 G CA 0.023 45.147 45.100 0.040 0.000 0.903 151 G HN 0.693 nan 8.290 nan 0.000 0.575 152 E N -0.727 119.505 120.200 0.053 0.000 2.384 152 E HA 0.435 4.786 4.350 0.001 0.000 0.266 152 E C -0.482 176.169 176.600 0.085 0.000 1.012 152 E CA 0.008 56.430 56.400 0.038 0.000 0.901 152 E CB 0.376 30.116 29.700 0.068 0.000 0.967 152 E HN 0.691 nan 8.360 nan 0.000 0.435 153 W N 4.143 125.323 121.300 -0.200 0.000 2.915 153 W HA 0.533 5.195 4.660 0.002 0.000 0.337 153 W C -1.261 175.185 176.519 -0.122 0.000 1.102 153 W CA -0.854 56.412 57.345 -0.131 0.000 1.224 153 W CB 1.293 30.681 29.460 -0.119 0.000 1.416 153 W HN 0.445 nan 8.180 nan 0.000 0.503 154 R N 4.181 124.126 120.500 -0.926 0.000 2.604 154 R HA 0.430 4.771 4.340 0.001 0.000 0.281 154 R C -0.232 175.327 176.300 -1.234 0.000 1.020 154 R CA -0.913 54.735 56.100 -0.754 0.000 0.899 154 R CB 2.136 32.272 30.300 -0.274 0.000 1.205 154 R HN 0.700 nan 8.270 nan 0.000 0.450 155 R N 0.000 119.965 120.500 -0.892 0.000 2.786 155 R HA 0.000 4.341 4.340 0.001 0.000 0.208 155 R CA 0.000 55.757 56.100 -0.571 0.000 0.921 155 R CB 0.000 30.199 30.300 -0.168 0.000 0.687 155 R HN 0.000 nan 8.270 nan 0.000 0.535