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 2xqe_1_Q DATA FIRST_RESID 1 DATA SEQUENCE MLMPRRMKYR KQQRGRLKGA TKGGDYVAFG DYGLVALEPA WITAQQIEAA DATA SEQUENCE RVAMVRHFRR GGKIFIRIFP DKPYTKKPLE VRMGKGKGNV EGYVAVVKPG DATA SEQUENCE RVMFEVAGVT EEQAMEALRI AGHKLPIKTK IVRRDAYDEA Q 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.278 176.300 -0.036 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.026 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 2 L N 2.516 123.693 121.223 -0.077 0.000 2.447 2 L HA 0.498 4.838 4.340 -0.000 0.000 0.250 2 L C -1.515 175.184 176.870 -0.286 0.000 1.275 2 L CA 0.238 55.010 54.840 -0.112 0.000 0.860 2 L CB 0.052 42.058 42.059 -0.089 0.000 1.024 2 L HN 0.721 nan 8.230 nan 0.000 0.574 3 M N 0.401 119.834 119.600 -0.278 0.000 2.755 3 M HA 0.909 5.389 4.480 -0.000 0.000 0.298 3 M C -2.531 173.632 176.300 -0.229 0.000 1.251 3 M CA -1.612 53.385 55.300 -0.504 0.000 0.817 3 M CB 1.597 33.768 32.600 -0.715 0.000 1.760 3 M HN 0.091 nan 8.290 nan 0.000 0.473 4 P HA 0.293 nan 4.420 nan 0.000 0.274 4 P C -0.682 176.584 177.300 -0.056 0.000 1.256 4 P CA -0.246 62.870 63.100 0.026 0.000 0.795 4 P CB 1.081 32.791 31.700 0.017 0.000 1.038 5 R N -0.348 120.147 120.500 -0.009 0.000 2.254 5 R HA 0.209 4.549 4.340 -0.000 0.000 0.193 5 R C 1.006 177.294 176.300 -0.019 0.000 0.929 5 R CA 0.307 56.395 56.100 -0.020 0.000 1.038 5 R CB 0.402 30.696 30.300 -0.010 0.000 1.009 5 R HN 0.461 nan 8.270 nan 0.000 0.512 6 R N -0.617 119.876 120.500 -0.011 0.000 2.795 6 R HA 0.551 4.891 4.340 -0.000 0.000 0.268 6 R C -0.700 175.606 176.300 0.009 0.000 1.041 6 R CA -0.692 55.405 56.100 -0.006 0.000 0.927 6 R CB 1.779 32.073 30.300 -0.010 0.000 1.235 6 R HN -0.118 nan 8.270 nan 0.000 0.463 7 M N -0.371 119.234 119.600 0.008 0.000 3.693 7 M HA 0.340 4.820 4.480 -0.000 0.000 0.313 7 M C -0.159 176.127 176.300 -0.024 0.000 1.498 7 M CA -0.530 54.787 55.300 0.029 0.000 0.845 7 M CB 1.966 34.607 32.600 0.068 0.000 1.920 7 M HN 0.407 nan 8.290 nan 0.000 0.471 8 K N -1.064 119.309 120.400 -0.045 0.000 2.548 8 K HA 0.286 4.606 4.320 -0.000 0.000 0.209 8 K C -1.149 174.999 176.600 -0.753 0.000 1.420 8 K CA 0.360 56.464 56.287 -0.305 0.000 0.985 8 K CB 1.304 33.726 32.500 -0.131 0.000 1.249 8 K HN 0.365 nan 8.250 nan 0.000 0.557 9 Y N -0.117 120.204 120.300 0.036 0.000 2.457 9 Y HA 0.345 4.895 4.550 -0.000 0.000 0.343 9 Y C 0.787 176.716 175.900 0.048 0.000 0.994 9 Y CA -1.039 57.082 58.100 0.035 0.000 1.031 9 Y CB 1.805 40.283 38.460 0.030 0.000 1.246 9 Y HN -0.237 nan 8.280 nan 0.000 0.449 10 R N 1.247 121.827 120.500 0.134 0.000 2.112 10 R HA 0.217 4.557 4.340 -0.000 0.000 0.216 10 R C -0.544 175.816 176.300 0.100 0.000 1.080 10 R CA 0.853 57.018 56.100 0.109 0.000 0.996 10 R CB 0.370 30.712 30.300 0.069 0.000 0.902 10 R HN 0.585 nan 8.270 nan 0.000 0.449 11 K N 1.117 121.575 120.400 0.097 0.000 2.270 11 K HA 0.185 4.505 4.320 -0.000 0.000 0.255 11 K C -1.222 175.416 176.600 0.063 0.000 0.936 11 K CA -0.722 55.597 56.287 0.054 0.000 0.809 11 K CB 2.097 34.622 32.500 0.040 0.000 1.131 11 K HN 0.112 nan 8.250 nan 0.000 0.427 12 Q N 1.522 121.339 119.800 0.027 0.000 2.397 12 Q HA 0.278 4.618 4.340 -0.000 0.000 0.275 12 Q C -1.054 174.952 176.000 0.011 0.000 1.090 12 Q CA -1.081 54.733 55.803 0.018 0.000 0.809 12 Q CB 1.703 30.454 28.738 0.022 0.000 1.362 12 Q HN 0.407 nan 8.270 nan 0.000 0.431 13 Q N 1.755 121.564 119.800 0.014 0.000 2.283 13 Q HA -0.047 4.293 4.340 -0.000 0.000 0.301 13 Q C 0.548 176.592 176.000 0.073 0.000 1.063 13 Q CA 0.431 56.253 55.803 0.032 0.000 0.952 13 Q CB 0.699 29.447 28.738 0.016 0.000 1.166 13 Q HN 0.595 nan 8.270 nan 0.000 0.381 14 R N 2.407 122.977 120.500 0.116 0.000 2.134 14 R HA -0.185 4.155 4.340 -0.000 0.000 0.248 14 R C 0.846 177.299 176.300 0.254 0.000 1.143 14 R CA 1.001 57.254 56.100 0.255 0.000 0.957 14 R CB -0.846 29.561 30.300 0.179 0.000 0.867 14 R HN 0.955 nan 8.270 nan 0.000 0.441 15 G N 0.966 109.839 108.800 0.121 0.000 2.825 15 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.686 15 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.686 15 G C -0.860 174.083 174.900 0.072 0.000 1.362 15 G CA -0.128 45.027 45.100 0.093 0.000 0.975 15 G HN 0.374 nan 8.290 nan 0.000 0.594 16 R N 0.553 121.068 120.500 0.025 0.000 2.500 16 R HA 0.597 4.937 4.340 -0.000 0.000 0.277 16 R C 0.316 176.617 176.300 0.002 0.000 1.026 16 R CA -0.849 55.242 56.100 -0.015 0.000 1.058 16 R CB 0.480 30.764 30.300 -0.027 0.000 1.078 16 R HN 0.479 nan 8.270 nan 0.000 0.509 17 L N 4.184 125.387 121.223 -0.034 0.000 2.264 17 L HA 0.290 4.630 4.340 -0.000 0.000 0.287 17 L C 0.617 177.479 176.870 -0.013 0.000 1.039 17 L CA -0.125 54.709 54.840 -0.011 0.000 0.829 17 L CB 1.239 43.274 42.059 -0.040 0.000 1.211 17 L HN 0.654 nan 8.230 nan 0.000 0.427 18 K N 1.388 121.790 120.400 0.003 0.000 2.851 18 K HA 0.521 4.841 4.320 -0.000 0.000 0.321 18 K C 0.649 177.252 176.600 0.006 0.000 0.977 18 K CA 0.091 56.379 56.287 0.001 0.000 1.366 18 K CB 0.421 32.924 32.500 0.006 0.000 1.524 18 K HN 0.588 nan 8.250 nan 0.000 0.683 19 G N -1.015 107.791 108.800 0.009 0.000 3.008 19 G HA2 0.547 4.507 3.960 -0.000 0.000 0.181 19 G HA3 0.547 4.507 3.960 -0.000 0.000 0.181 19 G C -0.574 174.338 174.900 0.019 0.000 1.309 19 G CA -0.091 45.017 45.100 0.013 0.000 1.009 19 G HN 0.806 nan 8.290 nan 0.000 0.584 20 A N -2.587 120.245 122.820 0.021 0.000 5.691 20 A HA 0.021 4.341 4.320 -0.000 0.000 0.271 20 A C 1.102 178.704 177.584 0.030 0.000 2.133 20 A CA 2.294 54.347 52.037 0.026 0.000 0.713 20 A CB -1.511 17.503 19.000 0.025 0.000 1.115 20 A HN 1.951 nan 8.150 nan 0.000 0.356 21 T N -1.728 112.846 114.554 0.033 0.000 3.356 21 T HA 0.252 4.601 4.350 -0.000 0.000 0.268 21 T C 0.737 175.456 174.700 0.032 0.000 0.851 21 T CA 1.201 63.320 62.100 0.032 0.000 0.801 21 T CB -0.114 68.774 68.868 0.034 0.000 1.240 21 T HN 2.159 nan 8.240 nan 0.000 0.747 22 K N 0.821 121.243 120.400 0.036 0.000 3.595 22 K HA -0.156 4.164 4.320 -0.000 0.000 0.284 22 K C 0.382 177.008 176.600 0.043 0.000 1.150 22 K CA 1.912 58.221 56.287 0.037 0.000 1.056 22 K CB -1.370 31.149 32.500 0.031 0.000 1.354 22 K HN 1.006 nan 8.250 nan 0.000 0.448 23 G N -3.089 105.734 108.800 0.038 0.000 2.316 23 G HA2 0.484 4.444 3.960 -0.000 0.000 0.296 23 G HA3 0.484 4.444 3.960 -0.000 0.000 0.296 23 G C 0.573 175.465 174.900 -0.012 0.000 1.399 23 G CA 0.403 45.523 45.100 0.033 0.000 0.833 23 G HN 1.215 nan 8.290 nan 0.000 0.565 24 G N -0.386 108.363 108.800 -0.085 0.000 2.176 24 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.253 24 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.253 24 G C 0.849 175.685 174.900 -0.106 0.000 0.979 24 G CA 1.251 46.261 45.100 -0.151 0.000 0.641 24 G HN 1.593 nan 8.290 nan 0.000 0.530 25 D N -0.186 120.218 120.400 0.006 0.000 2.144 25 D HA 0.044 4.684 4.640 -0.000 0.000 0.199 25 D C 1.257 177.707 176.300 0.250 0.000 0.984 25 D CA 1.506 55.584 54.000 0.129 0.000 0.834 25 D CB -0.546 40.363 40.800 0.182 0.000 0.955 25 D HN 0.850 nan 8.370 nan 0.000 0.465 26 Y N -1.246 119.156 120.300 0.171 0.000 2.335 26 Y HA 0.486 5.036 4.550 -0.000 0.000 0.323 26 Y C 1.416 177.316 175.900 0.000 0.000 1.224 26 Y CA -1.388 56.879 58.100 0.279 0.000 1.241 26 Y CB 0.946 39.584 38.460 0.297 0.000 1.235 26 Y HN -0.308 nan 8.280 nan 0.000 0.492 27 V N 2.195 121.982 119.914 -0.212 0.000 2.255 27 V HA -0.298 3.822 4.120 -0.000 0.000 0.247 27 V C 2.120 178.182 176.094 -0.054 0.000 1.051 27 V CA 2.751 64.876 62.300 -0.292 0.000 1.018 27 V CB -1.443 30.041 31.823 -0.565 0.000 0.641 27 V HN 1.237 nan 8.190 nan 0.000 0.445 28 A N -2.405 120.453 122.820 0.063 0.000 3.052 28 A HA -0.318 4.002 4.320 -0.000 0.000 0.271 28 A C 1.065 178.387 177.584 -0.437 0.000 1.246 28 A CA 2.576 54.586 52.037 -0.044 0.000 0.966 28 A CB -1.619 17.369 19.000 -0.020 0.000 1.024 28 A HN 0.594 nan 8.150 nan 0.000 0.736 29 F N -2.801 116.975 119.950 -0.290 0.000 1.811 29 F HA 0.451 4.978 4.527 -0.000 0.000 0.232 29 F C 1.899 177.448 175.800 -0.418 0.000 1.232 29 F CA 0.352 58.048 58.000 -0.507 0.000 1.312 29 F CB -0.635 37.764 39.000 -1.001 0.000 1.880 29 F HN 0.315 nan 8.300 nan 0.000 0.287 30 G N 0.039 108.768 108.800 -0.117 0.000 2.486 30 G HA2 0.163 4.123 3.960 -0.000 0.000 0.272 30 G HA3 0.163 4.123 3.960 -0.000 0.000 0.272 30 G C 0.050 174.973 174.900 0.039 0.000 1.426 30 G CA 0.263 45.429 45.100 0.109 0.000 1.058 30 G HN 0.210 nan 8.290 nan 0.000 0.531 31 D N -1.906 118.551 120.400 0.094 0.000 2.394 31 D HA 0.161 4.801 4.640 -0.000 0.000 0.226 31 D C -0.153 175.910 176.300 -0.394 0.000 0.990 31 D CA 0.961 54.885 54.000 -0.127 0.000 0.902 31 D CB 0.385 41.191 40.800 0.011 0.000 1.038 31 D HN 0.291 nan 8.370 nan 0.000 0.499 32 Y N -0.540 119.800 120.300 0.066 0.000 2.634 32 Y HA 0.649 5.199 4.550 -0.000 0.000 0.340 32 Y C 0.714 176.647 175.900 0.055 0.000 1.058 32 Y CA -1.231 56.901 58.100 0.053 0.000 1.081 32 Y CB 2.007 40.511 38.460 0.074 0.000 1.295 32 Y HN -0.158 nan 8.280 nan 0.000 0.487 33 G N 0.027 108.951 108.800 0.206 0.000 2.682 33 G HA2 0.585 4.545 3.960 -0.000 0.000 0.290 33 G HA3 0.585 4.545 3.960 -0.000 0.000 0.290 33 G C -2.617 172.370 174.900 0.144 0.000 1.425 33 G CA -0.859 44.328 45.100 0.144 0.000 0.807 33 G HN 0.557 nan 8.290 nan 0.000 0.482 34 L N 0.617 121.929 121.223 0.149 0.000 2.381 34 L HA 0.838 5.178 4.340 -0.000 0.000 0.274 34 L C -0.798 176.136 176.870 0.106 0.000 0.988 34 L CA -0.883 54.046 54.840 0.148 0.000 0.824 34 L CB 1.845 44.042 42.059 0.229 0.000 1.263 34 L HN 0.628 nan 8.230 nan 0.000 0.410 35 V N 4.882 124.847 119.914 0.085 0.000 2.769 35 V HA 0.928 5.048 4.120 -0.000 0.000 0.312 35 V C 0.101 176.228 176.094 0.055 0.000 1.061 35 V CA -0.052 62.284 62.300 0.060 0.000 0.931 35 V CB 1.978 33.845 31.823 0.072 0.000 1.010 35 V HN 1.070 nan 8.190 nan 0.000 0.433 36 A N 4.898 127.742 122.820 0.039 0.000 2.332 36 A HA 0.667 4.987 4.320 -0.000 0.000 0.258 36 A C 0.375 177.982 177.584 0.038 0.000 1.087 36 A CA -0.147 51.913 52.037 0.039 0.000 0.802 36 A CB 0.628 19.646 19.000 0.030 0.000 1.042 36 A HN 1.014 nan 8.150 nan 0.000 0.489 37 L N -0.768 120.475 121.223 0.033 0.000 2.806 37 L HA 0.238 4.578 4.340 -0.000 0.000 0.242 37 L C 0.461 177.345 176.870 0.023 0.000 1.068 37 L CA 0.235 55.092 54.840 0.029 0.000 0.923 37 L CB -0.060 42.015 42.059 0.026 0.000 1.364 37 L HN 0.710 nan 8.230 nan 0.000 0.511 38 E N 0.945 121.159 120.200 0.023 0.000 2.212 38 E HA 0.372 4.722 4.350 -0.000 0.000 0.270 38 E C -2.444 174.168 176.600 0.021 0.000 0.956 38 E CA -1.920 54.490 56.400 0.017 0.000 0.825 38 E CB 1.422 31.131 29.700 0.014 0.000 1.167 38 E HN -0.093 nan 8.360 nan 0.000 0.400 39 P HA 0.449 nan 4.420 nan 0.000 0.278 39 P C -1.481 175.831 177.300 0.020 0.000 1.258 39 P CA -0.327 62.784 63.100 0.018 0.000 0.811 39 P CB 1.154 32.855 31.700 0.001 0.000 1.063 40 A N -0.093 122.759 122.820 0.053 0.000 2.517 40 A HA 0.409 4.729 4.320 -0.000 0.000 0.296 40 A C -2.123 175.602 177.584 0.236 0.000 0.983 40 A CA -0.690 51.395 52.037 0.080 0.000 0.634 40 A CB 0.099 19.145 19.000 0.077 0.000 1.341 40 A HN 0.296 nan 8.150 nan 0.000 0.438 41 W N 1.104 122.408 121.300 0.007 0.000 2.357 41 W HA 0.596 5.256 4.660 -0.000 0.000 0.317 41 W C -0.664 175.876 176.519 0.036 0.000 1.101 41 W CA -1.000 56.352 57.345 0.013 0.000 1.380 41 W CB 0.941 30.398 29.460 -0.005 0.000 1.266 41 W HN 0.394 nan 8.180 nan 0.000 0.419 42 I N 3.623 124.311 120.570 0.196 0.000 2.342 42 I HA 0.128 4.298 4.170 -0.000 0.000 0.291 42 I C 1.050 177.219 176.117 0.086 0.000 1.010 42 I CA -0.608 60.772 61.300 0.133 0.000 1.308 42 I CB 0.853 38.911 38.000 0.097 0.000 1.400 42 I HN 0.258 nan 8.210 nan 0.000 0.488 43 T N 3.096 117.711 114.554 0.101 0.000 2.909 43 T HA 0.546 4.896 4.350 -0.000 0.000 0.289 43 T C 1.317 176.039 174.700 0.036 0.000 1.005 43 T CA -0.217 61.922 62.100 0.067 0.000 1.084 43 T CB 1.381 70.298 68.868 0.081 0.000 0.975 43 T HN 0.619 nan 8.240 nan 0.000 0.509 44 A N 2.874 125.696 122.820 0.002 0.000 1.869 44 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 44 A C 2.504 180.091 177.584 0.004 0.000 1.203 44 A CA 2.147 54.171 52.037 -0.022 0.000 0.638 44 A CB -1.091 17.886 19.000 -0.038 0.000 0.831 44 A HN 0.999 nan 8.150 nan 0.000 0.450 45 Q N -0.590 119.211 119.800 0.002 0.000 2.112 45 Q HA -0.320 4.020 4.340 -0.000 0.000 0.206 45 Q C 2.027 178.040 176.000 0.021 0.000 0.987 45 Q CA 2.017 57.822 55.803 0.004 0.000 0.858 45 Q CB -0.636 28.098 28.738 -0.006 0.000 0.905 45 Q HN 0.819 nan 8.270 nan 0.000 0.420 46 Q N 0.699 120.524 119.800 0.041 0.000 2.030 46 Q HA -0.101 4.239 4.340 -0.000 0.000 0.204 46 Q C 2.350 178.404 176.000 0.090 0.000 0.986 46 Q CA 1.718 57.560 55.803 0.065 0.000 0.843 46 Q CB -0.133 28.659 28.738 0.091 0.000 0.904 46 Q HN 0.420 nan 8.270 nan 0.000 0.420 47 I N 0.374 121.018 120.570 0.123 0.000 2.053 47 I HA -0.377 3.793 4.170 -0.000 0.000 0.236 47 I C 2.491 178.685 176.117 0.128 0.000 1.038 47 I CA 1.906 63.336 61.300 0.216 0.000 1.304 47 I CB -0.496 37.603 38.000 0.164 0.000 1.023 47 I HN 0.379 nan 8.210 nan 0.000 0.395 48 E N 1.034 121.272 120.200 0.063 0.000 2.118 48 E HA -0.249 4.101 4.350 -0.000 0.000 0.195 48 E C 2.162 178.747 176.600 -0.026 0.000 0.992 48 E CA 1.356 57.766 56.400 0.017 0.000 0.804 48 E CB -0.101 29.604 29.700 0.008 0.000 0.741 48 E HN 0.476 nan 8.360 nan 0.000 0.458 49 A N 1.087 123.897 122.820 -0.016 0.000 1.940 49 A HA -0.284 4.036 4.320 -0.000 0.000 0.221 49 A C 2.348 179.886 177.584 -0.077 0.000 1.190 49 A CA 2.420 54.437 52.037 -0.032 0.000 0.647 49 A CB -0.988 18.006 19.000 -0.010 0.000 0.821 49 A HN 0.487 nan 8.150 nan 0.000 0.457 50 A N -0.793 121.953 122.820 -0.123 0.000 1.831 50 A HA -0.003 4.317 4.320 -0.000 0.000 0.213 50 A C 2.159 179.555 177.584 -0.312 0.000 1.223 50 A CA 1.519 53.391 52.037 -0.275 0.000 0.604 50 A CB -0.697 18.004 19.000 -0.497 0.000 0.878 50 A HN 0.557 nan 8.150 nan 0.000 0.450 51 R N -0.222 120.096 120.500 -0.303 0.000 2.189 51 R HA -0.229 4.111 4.340 -0.000 0.000 0.252 51 R C 1.884 178.105 176.300 -0.131 0.000 1.134 51 R CA 2.621 58.610 56.100 -0.184 0.000 0.954 51 R CB -0.816 29.465 30.300 -0.030 0.000 0.890 51 R HN 0.276 nan 8.270 nan 0.000 0.443 52 V N 0.919 120.775 119.914 -0.096 0.000 2.261 52 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 52 V C 2.647 178.679 176.094 -0.103 0.000 1.047 52 V CA 1.956 64.212 62.300 -0.074 0.000 1.015 52 V CB -1.000 30.793 31.823 -0.050 0.000 0.642 52 V HN 0.660 nan 8.190 nan 0.000 0.446 53 A N -0.619 122.129 122.820 -0.120 0.000 1.881 53 A HA -0.389 3.931 4.320 -0.000 0.000 0.219 53 A C 2.258 179.732 177.584 -0.183 0.000 1.215 53 A CA 2.940 54.901 52.037 -0.126 0.000 0.648 53 A CB -0.695 18.229 19.000 -0.127 0.000 0.832 53 A HN 0.496 nan 8.150 nan 0.000 0.455 54 M N -1.101 118.343 119.600 -0.259 0.000 2.163 54 M HA -0.225 4.255 4.480 -0.000 0.000 0.258 54 M C 2.228 178.215 176.300 -0.522 0.000 1.071 54 M CA 2.568 57.627 55.300 -0.403 0.000 1.093 54 M CB -0.454 31.938 32.600 -0.348 0.000 1.285 54 M HN 0.440 nan 8.290 nan 0.000 0.420 55 V N 0.419 120.182 119.914 -0.253 0.000 2.231 55 V HA -0.346 3.774 4.120 -0.000 0.000 0.248 55 V C 2.290 178.342 176.094 -0.071 0.000 1.054 55 V CA 2.068 64.327 62.300 -0.068 0.000 1.015 55 V CB -0.634 31.220 31.823 0.052 0.000 0.638 55 V HN 0.505 nan 8.190 nan 0.000 0.444 56 R N -0.637 119.822 120.500 -0.068 0.000 2.226 56 R HA -0.220 4.120 4.340 -0.000 0.000 0.246 56 R C 2.292 178.558 176.300 -0.056 0.000 1.161 56 R CA 1.873 57.947 56.100 -0.042 0.000 0.997 56 R CB -1.306 28.964 30.300 -0.049 0.000 0.870 56 R HN 0.854 nan 8.270 nan 0.000 0.465 57 H N 0.521 119.442 119.070 -0.248 0.000 2.363 57 H HA -0.114 4.442 4.556 -0.000 0.000 0.301 57 H C -0.066 175.194 175.328 -0.113 0.000 1.074 57 H CA 1.112 57.016 56.048 -0.241 0.000 1.354 57 H CB 0.126 29.660 29.762 -0.380 0.000 1.397 57 H HN 0.047 nan 8.280 nan 0.000 0.516 58 F N 1.819 121.878 119.950 0.182 0.000 2.371 58 F HA 0.366 4.893 4.527 -0.000 0.000 0.343 58 F C -0.057 175.761 175.800 0.030 0.000 1.150 58 F CA -1.935 56.127 58.000 0.103 0.000 1.220 58 F CB -0.768 38.322 39.000 0.151 0.000 1.475 58 F HN -0.135 nan 8.300 nan 0.000 0.521 59 R N 0.529 121.155 120.500 0.211 0.000 2.523 59 R HA 0.018 4.358 4.340 -0.000 0.000 0.281 59 R C 0.496 176.865 176.300 0.114 0.000 0.969 59 R CA -0.003 56.174 56.100 0.129 0.000 1.093 59 R CB -0.001 30.330 30.300 0.052 0.000 0.917 59 R HN 0.719 nan 8.270 nan 0.000 0.408 60 R N 1.646 122.198 120.500 0.087 0.000 2.884 60 R HA -0.226 4.114 4.340 -0.000 0.000 0.251 60 R C -0.300 176.001 176.300 0.002 0.000 0.870 60 R CA 0.926 57.047 56.100 0.036 0.000 0.647 60 R CB -1.311 28.999 30.300 0.018 0.000 1.415 60 R HN 1.001 nan 8.270 nan 0.000 0.513 61 G N 0.506 109.279 108.800 -0.046 0.000 3.414 61 G HA2 0.632 4.592 3.960 -0.000 0.000 0.189 61 G HA3 0.632 4.592 3.960 -0.000 0.000 0.189 61 G C 0.415 175.138 174.900 -0.294 0.000 1.329 61 G CA -0.006 44.952 45.100 -0.236 0.000 0.851 61 G HN 0.492 nan 8.290 nan 0.000 0.671 62 G N -0.855 107.632 108.800 -0.522 0.000 2.714 62 G HA2 0.485 4.445 3.960 -0.000 0.000 0.197 62 G HA3 0.485 4.445 3.960 -0.000 0.000 0.197 62 G C -0.234 174.521 174.900 -0.241 0.000 1.449 62 G CA -0.355 44.553 45.100 -0.320 0.000 1.065 62 G HN 0.555 nan 8.290 nan 0.000 0.575 63 K N -1.182 119.104 120.400 -0.189 0.000 2.168 63 K HA 0.694 5.014 4.320 -0.000 0.000 0.239 63 K C -1.011 175.418 176.600 -0.286 0.000 0.999 63 K CA -0.615 55.518 56.287 -0.256 0.000 0.900 63 K CB 1.192 33.499 32.500 -0.321 0.000 1.111 63 K HN 0.305 nan 8.250 nan 0.000 0.452 64 I N 1.965 122.267 120.570 -0.446 0.000 2.722 64 I HA 0.319 4.489 4.170 -0.000 0.000 0.295 64 I C -1.468 174.321 176.117 -0.547 0.000 1.161 64 I CA -0.825 60.313 61.300 -0.270 0.000 1.032 64 I CB 1.802 39.798 38.000 -0.005 0.000 1.244 64 I HN 0.489 nan 8.210 nan 0.000 0.421 65 F N 6.165 126.161 119.950 0.077 0.000 2.496 65 F HA 0.475 5.002 4.527 -0.000 0.000 0.341 65 F C 0.126 175.929 175.800 0.006 0.000 1.134 65 F CA -0.771 57.213 58.000 -0.026 0.000 0.968 65 F CB 1.434 40.339 39.000 -0.158 0.000 1.205 65 F HN 0.203 nan 8.300 nan 0.000 0.436 66 I N 0.965 121.628 120.570 0.155 0.000 2.315 66 I HA 0.530 4.700 4.170 -0.000 0.000 0.291 66 I C 0.535 176.627 176.117 -0.043 0.000 1.006 66 I CA -0.376 60.980 61.300 0.094 0.000 1.265 66 I CB 1.534 39.654 38.000 0.201 0.000 1.387 66 I HN 0.667 nan 8.210 nan 0.000 0.475 67 R N 5.832 126.236 120.500 -0.160 0.000 2.210 67 R HA 0.287 4.627 4.340 -0.000 0.000 0.203 67 R C 0.671 176.898 176.300 -0.122 0.000 1.010 67 R CA 0.367 56.366 56.100 -0.169 0.000 1.008 67 R CB -0.057 30.122 30.300 -0.200 0.000 0.923 67 R HN 0.762 nan 8.270 nan 0.000 0.469 68 I N -1.989 118.488 120.570 -0.154 0.000 2.499 68 I HA 0.421 4.591 4.170 -0.000 0.000 0.296 68 I C -0.739 175.419 176.117 0.068 0.000 0.992 68 I CA -0.591 60.669 61.300 -0.068 0.000 1.297 68 I CB 0.930 38.848 38.000 -0.136 0.000 1.410 68 I HN -0.262 nan 8.210 nan 0.000 0.507 69 F N 6.551 126.458 119.950 -0.072 0.000 2.561 69 F HA 0.612 5.139 4.527 -0.000 0.000 0.313 69 F C -2.597 173.185 175.800 -0.030 0.000 1.126 69 F CA -2.355 55.616 58.000 -0.048 0.000 0.918 69 F CB 2.463 41.433 39.000 -0.050 0.000 1.199 69 F HN 0.339 nan 8.300 nan 0.000 0.444 70 P HA 0.207 nan 4.420 nan 0.000 0.280 70 P C -1.042 176.030 177.300 -0.380 0.000 1.386 70 P CA 0.007 62.889 63.100 -0.364 0.000 0.899 70 P CB 0.757 32.272 31.700 -0.308 0.000 1.098 71 D N 2.046 122.419 120.400 -0.045 0.000 2.582 71 D HA 0.071 4.711 4.640 -0.000 0.000 0.246 71 D C -0.020 176.373 176.300 0.154 0.000 1.334 71 D CA -0.222 53.838 54.000 0.100 0.000 0.805 71 D CB 0.285 41.252 40.800 0.279 0.000 1.087 71 D HN 0.227 nan 8.370 nan 0.000 0.499 72 K N 1.510 121.961 120.400 0.085 0.000 2.339 72 K HA 0.421 4.741 4.320 -0.000 0.000 0.264 72 K C -2.905 173.639 176.600 -0.094 0.000 0.986 72 K CA -1.985 54.288 56.287 -0.023 0.000 0.866 72 K CB 1.781 34.169 32.500 -0.186 0.000 1.103 72 K HN -0.243 nan 8.250 nan 0.000 0.441 73 P HA -0.080 nan 4.420 nan 0.000 0.266 73 P C -1.405 175.700 177.300 -0.326 0.000 1.215 73 P CA -0.012 62.854 63.100 -0.389 0.000 0.763 73 P CB 0.065 31.652 31.700 -0.187 0.000 0.806 74 Y N 3.854 123.830 120.300 -0.539 0.000 2.316 74 Y HA 0.360 4.910 4.550 -0.000 0.000 0.331 74 Y C -0.088 175.660 175.900 -0.254 0.000 1.083 74 Y CA -0.081 57.788 58.100 -0.384 0.000 1.206 74 Y CB 0.587 38.845 38.460 -0.337 0.000 1.195 74 Y HN 0.199 nan 8.280 nan 0.000 0.497 75 T N 7.807 122.505 114.554 0.240 0.000 3.068 75 T HA 0.229 4.579 4.350 -0.000 0.000 0.364 75 T C -0.590 174.237 174.700 0.210 0.000 1.161 75 T CA -0.785 61.419 62.100 0.173 0.000 1.155 75 T CB 0.041 68.934 68.868 0.042 0.000 1.060 75 T HN 0.614 nan 8.240 nan 0.000 0.513 76 K N 2.305 122.861 120.400 0.260 0.000 2.087 76 K HA 0.478 4.798 4.320 -0.000 0.000 0.255 76 K C -0.120 176.533 176.600 0.088 0.000 0.988 76 K CA -0.728 55.677 56.287 0.197 0.000 0.915 76 K CB 0.929 33.551 32.500 0.204 0.000 1.043 76 K HN 0.264 nan 8.250 nan 0.000 0.457 77 K N 2.244 122.686 120.400 0.069 0.000 2.095 77 K HA 0.332 4.652 4.320 -0.000 0.000 0.252 77 K C -2.320 174.298 176.600 0.031 0.000 0.977 77 K CA -2.028 54.284 56.287 0.042 0.000 0.900 77 K CB 1.174 33.696 32.500 0.036 0.000 1.060 77 K HN 0.489 nan 8.250 nan 0.000 0.449 78 P HA -0.027 nan 4.420 nan 0.000 0.269 78 P C -0.647 176.662 177.300 0.015 0.000 1.217 78 P CA -0.189 62.919 63.100 0.014 0.000 0.783 78 P CB 0.441 32.147 31.700 0.010 0.000 0.898 79 L N 2.199 123.429 121.223 0.011 0.000 2.416 79 L HA -0.001 4.339 4.340 -0.000 0.000 0.272 79 L C 0.899 177.775 176.870 0.010 0.000 1.161 79 L CA 0.390 55.237 54.840 0.012 0.000 0.845 79 L CB -0.174 41.889 42.059 0.008 0.000 1.119 79 L HN 0.629 nan 8.230 nan 0.000 0.464 80 E N 0.744 120.950 120.200 0.011 0.000 3.975 80 E HA -0.246 4.104 4.350 -0.000 0.000 0.342 80 E C -0.015 176.590 176.600 0.009 0.000 0.677 80 E CA 0.846 57.252 56.400 0.009 0.000 1.238 80 E CB -0.838 28.866 29.700 0.007 0.000 1.665 80 E HN 0.506 nan 8.360 nan 0.000 0.429 81 V N 1.352 121.272 119.914 0.010 0.000 3.185 81 V HA 0.311 4.431 4.120 -0.000 0.000 0.305 81 V C 0.530 176.630 176.094 0.010 0.000 1.090 81 V CA 0.453 62.759 62.300 0.010 0.000 1.107 81 V CB 0.994 32.824 31.823 0.011 0.000 1.061 81 V HN 0.277 nan 8.190 nan 0.000 0.480 82 R N 4.595 125.101 120.500 0.009 0.000 2.828 82 R HA 0.611 4.951 4.340 -0.000 0.000 0.264 82 R C -0.396 175.910 176.300 0.009 0.000 1.022 82 R CA -1.109 54.996 56.100 0.009 0.000 1.021 82 R CB 0.637 30.941 30.300 0.007 0.000 1.163 82 R HN 0.565 nan 8.270 nan 0.000 0.494 83 M N 1.056 120.661 119.600 0.009 0.000 2.219 83 M HA 0.076 4.556 4.480 -0.000 0.000 0.340 83 M C 0.931 177.236 176.300 0.008 0.000 1.135 83 M CA 1.768 57.073 55.300 0.008 0.000 0.976 83 M CB -0.939 31.665 32.600 0.006 0.000 1.713 83 M HN 1.034 nan 8.290 nan 0.000 0.457 84 G N 2.567 111.373 108.800 0.009 0.000 2.526 84 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.250 84 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.250 84 G C -0.515 174.391 174.900 0.010 0.000 1.289 84 G CA -0.516 44.590 45.100 0.009 0.000 0.947 84 G HN 0.722 nan 8.290 nan 0.000 0.517 85 K N -0.968 119.438 120.400 0.010 0.000 3.244 85 K HA 0.061 4.381 4.320 -0.000 0.000 0.270 85 K C 1.201 177.808 176.600 0.012 0.000 1.016 85 K CA 2.310 58.603 56.287 0.010 0.000 0.754 85 K CB -1.866 30.640 32.500 0.010 0.000 1.326 85 K HN 2.898 nan 8.250 nan 0.000 0.465 86 G N -0.126 108.682 108.800 0.013 0.000 2.796 86 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.571 86 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.571 86 G C -0.749 174.162 174.900 0.017 0.000 1.370 86 G CA -0.045 45.064 45.100 0.016 0.000 0.856 86 G HN 0.346 nan 8.290 nan 0.000 0.538 87 K N 0.591 121.003 120.400 0.020 0.000 2.183 87 K HA 0.573 4.893 4.320 -0.000 0.000 0.274 87 K C 1.401 178.016 176.600 0.024 0.000 1.009 87 K CA 0.104 56.404 56.287 0.022 0.000 0.888 87 K CB 0.659 33.173 32.500 0.024 0.000 1.078 87 K HN 1.272 nan 8.250 nan 0.000 0.459 88 G N 2.943 111.760 108.800 0.028 0.000 2.641 88 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.310 88 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.310 88 G C -0.530 174.385 174.900 0.025 0.000 1.291 88 G CA -0.266 44.852 45.100 0.030 0.000 1.133 88 G HN 0.815 nan 8.290 nan 0.000 0.660 89 N N -2.176 116.537 118.700 0.021 0.000 2.384 89 N HA 0.435 5.175 4.740 -0.000 0.000 0.301 89 N C -0.593 174.914 175.510 -0.005 0.000 1.133 89 N CA -0.932 52.123 53.050 0.008 0.000 0.853 89 N CB 1.998 40.487 38.487 0.004 0.000 1.241 89 N HN 0.292 nan 8.380 nan 0.000 0.502 90 V N 1.511 121.406 119.914 -0.032 0.000 2.584 90 V HA -0.069 4.051 4.120 -0.000 0.000 0.303 90 V C 1.062 177.085 176.094 -0.119 0.000 1.035 90 V CA 0.777 63.016 62.300 -0.102 0.000 1.172 90 V CB 0.223 31.950 31.823 -0.159 0.000 0.896 90 V HN 0.755 nan 8.190 nan 0.000 0.486 91 E N 2.682 122.787 120.200 -0.160 0.000 2.389 91 E HA 0.280 4.630 4.350 -0.000 0.000 0.199 91 E C 0.782 177.175 176.600 -0.345 0.000 0.978 91 E CA 0.837 57.083 56.400 -0.256 0.000 0.912 91 E CB 1.387 30.855 29.700 -0.387 0.000 0.907 91 E HN 0.929 nan 8.360 nan 0.000 0.494 92 G N -0.488 108.073 108.800 -0.398 0.000 2.335 92 G HA2 0.338 4.298 3.960 -0.000 0.000 0.291 92 G HA3 0.338 4.298 3.960 -0.000 0.000 0.291 92 G C -1.930 172.634 174.900 -0.560 0.000 1.261 92 G CA -0.851 44.052 45.100 -0.327 0.000 0.871 92 G HN -0.004 nan 8.290 nan 0.000 0.491 93 Y N -0.833 119.408 120.300 -0.099 0.000 2.492 93 Y HA 0.667 5.217 4.550 -0.000 0.000 0.346 93 Y C 0.414 176.225 175.900 -0.149 0.000 0.997 93 Y CA -0.752 57.270 58.100 -0.129 0.000 1.025 93 Y CB 2.458 40.815 38.460 -0.172 0.000 1.263 93 Y HN 0.697 nan 8.280 nan 0.000 0.454 94 V N -0.831 119.030 119.914 -0.089 0.000 3.155 94 V HA 1.045 5.165 4.120 -0.000 0.000 0.313 94 V C -0.759 175.246 176.094 -0.147 0.000 1.162 94 V CA -1.410 60.801 62.300 -0.147 0.000 1.048 94 V CB 1.672 33.293 31.823 -0.336 0.000 1.092 94 V HN 0.930 nan 8.190 nan 0.000 0.447 95 A N 0.862 123.629 122.820 -0.089 0.000 2.318 95 A HA 0.768 5.088 4.320 -0.000 0.000 0.317 95 A C -0.538 177.053 177.584 0.011 0.000 1.159 95 A CA -0.661 51.352 52.037 -0.039 0.000 0.799 95 A CB 1.412 20.401 19.000 -0.018 0.000 1.194 95 A HN 1.218 nan 8.150 nan 0.000 0.479 96 V N 3.744 123.678 119.914 0.035 0.000 2.397 96 V HA 0.176 4.296 4.120 -0.000 0.000 0.262 96 V C -0.149 176.013 176.094 0.113 0.000 1.047 96 V CA 0.155 62.541 62.300 0.145 0.000 1.003 96 V CB 0.645 32.554 31.823 0.144 0.000 1.037 96 V HN 0.564 nan 8.190 nan 0.000 0.480 97 V N 6.970 126.962 119.914 0.130 0.000 2.334 97 V HA 0.391 4.511 4.120 -0.000 0.000 0.281 97 V C 0.212 176.347 176.094 0.069 0.000 1.016 97 V CA -0.902 61.443 62.300 0.074 0.000 0.832 97 V CB 1.430 33.285 31.823 0.053 0.000 0.999 97 V HN 0.797 nan 8.190 nan 0.000 0.439 98 K N 5.247 125.677 120.400 0.050 0.000 2.095 98 K HA 0.530 4.850 4.320 -0.000 0.000 0.252 98 K C -2.660 173.959 176.600 0.032 0.000 0.977 98 K CA -1.879 54.432 56.287 0.039 0.000 0.900 98 K CB 0.995 33.517 32.500 0.037 0.000 1.060 98 K HN 0.325 nan 8.250 nan 0.000 0.449 99 P HA -0.061 nan 4.420 nan 0.000 0.267 99 P C 0.400 177.720 177.300 0.034 0.000 1.200 99 P CA 0.867 63.985 63.100 0.029 0.000 0.772 99 P CB 0.430 32.145 31.700 0.025 0.000 0.855 100 G N 0.958 109.781 108.800 0.039 0.000 2.176 100 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.253 100 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.253 100 G C 0.300 175.228 174.900 0.047 0.000 0.979 100 G CA -0.108 45.022 45.100 0.052 0.000 0.641 100 G HN 0.677 nan 8.290 nan 0.000 0.530 101 R N 0.324 120.839 120.500 0.025 0.000 2.389 101 R HA 0.534 4.874 4.340 -0.000 0.000 0.295 101 R C 0.271 176.558 176.300 -0.022 0.000 1.075 101 R CA -0.207 55.891 56.100 -0.002 0.000 1.005 101 R CB 0.881 31.173 30.300 -0.012 0.000 0.987 101 R HN 0.145 nan 8.270 nan 0.000 0.452 102 V N 7.691 127.575 119.914 -0.050 0.000 2.368 102 V HA 0.109 4.229 4.120 -0.000 0.000 0.266 102 V C 0.856 176.861 176.094 -0.148 0.000 1.045 102 V CA -0.002 62.255 62.300 -0.073 0.000 0.899 102 V CB 0.932 32.702 31.823 -0.088 0.000 1.006 102 V HN 0.920 nan 8.190 nan 0.000 0.470 103 M N 4.105 123.581 119.600 -0.207 0.000 2.156 103 M HA 0.318 4.798 4.480 -0.000 0.000 0.238 103 M C 0.064 176.014 176.300 -0.582 0.000 1.165 103 M CA 1.519 56.511 55.300 -0.514 0.000 1.153 103 M CB 0.073 32.234 32.600 -0.732 0.000 1.200 103 M HN 0.446 nan 8.290 nan 0.000 0.442 104 F N 0.652 120.623 119.950 0.035 0.000 2.461 104 F HA 0.509 5.036 4.527 -0.000 0.000 0.337 104 F C -0.363 175.491 175.800 0.090 0.000 1.079 104 F CA -1.057 56.979 58.000 0.061 0.000 1.032 104 F CB 0.657 39.687 39.000 0.050 0.000 1.327 104 F HN 0.224 nan 8.300 nan 0.000 0.491 105 E N -1.125 119.295 120.200 0.367 0.000 3.127 105 E HA 0.478 4.828 4.350 -0.000 0.000 0.338 105 E C -1.995 174.852 176.600 0.413 0.000 1.049 105 E CA -0.957 55.637 56.400 0.324 0.000 0.864 105 E CB 0.676 30.511 29.700 0.225 0.000 1.247 105 E HN 0.480 nan 8.360 nan 0.000 0.452 106 V N 0.227 120.353 119.914 0.353 0.000 2.863 106 V HA 0.999 5.119 4.120 -0.000 0.000 0.307 106 V C 0.156 176.457 176.094 0.345 0.000 1.061 106 V CA -0.037 62.458 62.300 0.325 0.000 1.024 106 V CB 1.194 33.206 31.823 0.316 0.000 1.049 106 V HN 1.050 nan 8.190 nan 0.000 0.471 107 A N 0.997 123.958 122.820 0.235 0.000 2.540 107 A HA 0.791 5.111 4.320 -0.000 0.000 0.297 107 A C 0.364 177.988 177.584 0.068 0.000 1.056 107 A CA -0.060 52.112 52.037 0.225 0.000 0.700 107 A CB 1.079 20.301 19.000 0.370 0.000 1.280 107 A HN 2.636 nan 8.150 nan 0.000 0.398 108 G N -0.227 108.609 108.800 0.061 0.000 2.140 108 G HA2 0.166 4.126 3.960 -0.000 0.000 0.211 108 G HA3 0.166 4.126 3.960 -0.000 0.000 0.211 108 G C -0.174 174.680 174.900 -0.077 0.000 1.013 108 G CA 0.224 45.317 45.100 -0.011 0.000 0.705 108 G HN 1.784 nan 8.290 nan 0.000 0.508 109 V N -0.439 119.450 119.914 -0.042 0.000 3.049 109 V HA 0.782 4.902 4.120 -0.000 0.000 0.309 109 V C 0.838 176.934 176.094 0.004 0.000 1.148 109 V CA -0.251 62.001 62.300 -0.081 0.000 0.990 109 V CB 1.717 33.409 31.823 -0.218 0.000 1.039 109 V HN 0.759 nan 8.190 nan 0.000 0.430 110 T N -0.032 114.524 114.554 0.003 0.000 2.855 110 T HA 0.020 4.370 4.350 -0.000 0.000 0.322 110 T C 1.077 175.744 174.700 -0.056 0.000 1.088 110 T CA 0.962 63.072 62.100 0.018 0.000 1.104 110 T CB 0.749 69.632 68.868 0.025 0.000 0.996 110 T HN 0.969 nan 8.240 nan 0.000 0.549 111 E N 0.833 120.997 120.200 -0.059 0.000 2.208 111 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 111 E C 1.854 178.339 176.600 -0.192 0.000 0.988 111 E CA 0.977 57.216 56.400 -0.268 0.000 0.828 111 E CB -0.058 29.641 29.700 -0.002 0.000 0.763 111 E HN 0.875 nan 8.360 nan 0.000 0.478 112 E N -0.114 120.051 120.200 -0.058 0.000 2.338 112 E HA -0.202 4.148 4.350 -0.000 0.000 0.197 112 E C 1.828 178.428 176.600 -0.001 0.000 1.007 112 E CA 0.868 57.258 56.400 -0.017 0.000 0.849 112 E CB 0.211 29.924 29.700 0.021 0.000 0.774 112 E HN 0.382 nan 8.360 nan 0.000 0.506 113 Q N -0.761 119.042 119.800 0.004 0.000 2.200 113 Q HA 0.090 4.430 4.340 -0.000 0.000 0.197 113 Q C 2.189 178.167 176.000 -0.036 0.000 0.953 113 Q CA 0.679 56.538 55.803 0.095 0.000 0.851 113 Q CB 0.097 28.976 28.738 0.233 0.000 0.938 113 Q HN 0.235 nan 8.270 nan 0.000 0.488 114 A N 1.157 123.905 122.820 -0.119 0.000 1.940 114 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 114 A C 2.070 179.529 177.584 -0.208 0.000 1.176 114 A CA 1.308 53.238 52.037 -0.178 0.000 0.631 114 A CB -0.367 18.325 19.000 -0.513 0.000 0.814 114 A HN 0.225 nan 8.150 nan 0.000 0.446 115 M N -1.002 118.461 119.600 -0.229 0.000 2.067 115 M HA -0.126 4.354 4.480 -0.000 0.000 0.260 115 M C 2.070 178.299 176.300 -0.117 0.000 1.069 115 M CA 2.081 57.303 55.300 -0.130 0.000 1.117 115 M CB -1.333 31.216 32.600 -0.085 0.000 1.334 115 M HN 0.593 nan 8.290 nan 0.000 0.407 116 E N 0.254 120.369 120.200 -0.142 0.000 2.158 116 E HA 0.027 4.377 4.350 -0.000 0.000 0.191 116 E C 1.876 178.242 176.600 -0.390 0.000 0.982 116 E CA 1.205 57.508 56.400 -0.161 0.000 0.823 116 E CB -0.057 29.625 29.700 -0.030 0.000 0.766 116 E HN 0.383 nan 8.360 nan 0.000 0.468 117 A N 0.162 122.607 122.820 -0.625 0.000 2.015 117 A HA -0.057 4.263 4.320 -0.000 0.000 0.219 117 A C 2.018 179.367 177.584 -0.393 0.000 1.163 117 A CA 1.003 52.568 52.037 -0.788 0.000 0.646 117 A CB -0.366 18.189 19.000 -0.741 0.000 0.806 117 A HN 0.342 nan 8.150 nan 0.000 0.448 118 L N -1.795 119.294 121.223 -0.223 0.000 2.416 118 L HA 0.101 4.441 4.340 -0.000 0.000 0.216 118 L C 2.546 179.356 176.870 -0.101 0.000 1.098 118 L CA 0.479 55.247 54.840 -0.119 0.000 0.840 118 L CB -0.240 41.809 42.059 -0.018 0.000 0.981 118 L HN 0.393 nan 8.230 nan 0.000 0.462 119 R N 0.729 121.168 120.500 -0.103 0.000 2.075 119 R HA -0.132 4.208 4.340 -0.000 0.000 0.232 119 R C 2.180 178.460 176.300 -0.034 0.000 1.126 119 R CA 1.282 57.340 56.100 -0.070 0.000 0.963 119 R CB 0.101 30.384 30.300 -0.030 0.000 0.858 119 R HN 0.182 nan 8.270 nan 0.000 0.435 120 I N 0.949 121.509 120.570 -0.016 0.000 2.133 120 I HA -0.143 4.027 4.170 -0.000 0.000 0.238 120 I C 2.621 178.731 176.117 -0.012 0.000 1.074 120 I CA 1.415 62.750 61.300 0.059 0.000 1.342 120 I CB -1.741 36.250 38.000 -0.016 0.000 1.053 120 I HN 0.206 nan 8.210 nan 0.000 0.404 121 A N 1.455 124.193 122.820 -0.137 0.000 1.927 121 A HA -0.219 4.101 4.320 -0.000 0.000 0.220 121 A C 2.510 180.006 177.584 -0.147 0.000 1.185 121 A CA 2.362 54.265 52.037 -0.224 0.000 0.639 121 A CB -1.525 17.242 19.000 -0.388 0.000 0.820 121 A HN 0.485 nan 8.150 nan 0.000 0.451 122 G N -1.588 107.152 108.800 -0.099 0.000 2.446 122 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.217 122 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.217 122 G C 1.438 176.302 174.900 -0.059 0.000 1.168 122 G CA 1.073 46.133 45.100 -0.067 0.000 0.771 122 G HN 0.697 nan 8.290 nan 0.000 0.551 123 H N 0.786 119.841 119.070 -0.024 0.000 2.492 123 H HA -0.035 4.521 4.556 -0.000 0.000 0.296 123 H C 2.188 177.509 175.328 -0.012 0.000 1.095 123 H CA 1.317 57.357 56.048 -0.015 0.000 1.281 123 H CB 0.262 30.010 29.762 -0.023 0.000 1.374 123 H HN 0.266 nan 8.280 nan 0.000 0.545 124 K N 0.106 120.554 120.400 0.080 0.000 2.305 124 K HA 0.046 4.366 4.320 -0.000 0.000 0.199 124 K C 0.885 177.520 176.600 0.059 0.000 1.047 124 K CA -0.010 56.304 56.287 0.045 0.000 0.976 124 K CB 0.224 32.718 32.500 -0.010 0.000 0.765 124 K HN 0.099 nan 8.250 nan 0.000 0.474 125 L N 3.036 124.299 121.223 0.067 0.000 2.417 125 L HA 0.101 4.441 4.340 -0.000 0.000 0.268 125 L C -1.169 175.746 176.870 0.075 0.000 1.158 125 L CA -1.105 53.790 54.840 0.091 0.000 0.819 125 L CB 0.434 42.563 42.059 0.117 0.000 1.112 125 L HN -0.044 nan 8.230 nan 0.000 0.458 126 P HA 0.099 nan 4.420 nan 0.000 0.249 126 P C -0.174 177.160 177.300 0.056 0.000 1.229 126 P CA 0.518 63.660 63.100 0.069 0.000 0.788 126 P CB 0.262 32.011 31.700 0.082 0.000 1.072 127 I N -4.777 115.825 120.570 0.054 0.000 2.969 127 I HA 0.526 4.696 4.170 -0.000 0.000 0.307 127 I C -0.449 175.685 176.117 0.028 0.000 1.149 127 I CA -1.784 59.540 61.300 0.040 0.000 1.008 127 I CB 2.252 40.280 38.000 0.046 0.000 1.232 127 I HN -0.422 nan 8.210 nan 0.000 0.435 128 K N 1.785 122.197 120.400 0.019 0.000 2.380 128 K HA 0.378 4.698 4.320 -0.000 0.000 0.267 128 K C -0.060 176.549 176.600 0.016 0.000 0.990 128 K CA 0.262 56.553 56.287 0.008 0.000 0.946 128 K CB 0.856 33.362 32.500 0.009 0.000 0.937 128 K HN 0.905 nan 8.250 nan 0.000 0.491 129 T N -1.038 113.520 114.554 0.007 0.000 2.778 129 T HA 0.513 4.863 4.350 -0.000 0.000 0.293 129 T C -1.197 173.517 174.700 0.025 0.000 1.144 129 T CA -1.068 61.047 62.100 0.025 0.000 1.010 129 T CB 1.958 70.847 68.868 0.034 0.000 1.325 129 T HN 0.515 nan 8.240 nan 0.000 0.515 130 K N 0.736 121.163 120.400 0.045 0.000 2.513 130 K HA 0.587 4.907 4.320 -0.000 0.000 0.251 130 K C -1.508 175.136 176.600 0.075 0.000 0.939 130 K CA -0.884 55.435 56.287 0.054 0.000 0.793 130 K CB 1.406 33.942 32.500 0.061 0.000 1.241 130 K HN 0.552 nan 8.250 nan 0.000 0.431 131 I N 3.565 124.180 120.570 0.075 0.000 2.662 131 I HA 0.329 4.499 4.170 -0.000 0.000 0.291 131 I C 0.238 176.436 176.117 0.135 0.000 1.046 131 I CA -0.208 61.152 61.300 0.101 0.000 1.361 131 I CB 1.388 39.438 38.000 0.083 0.000 1.429 131 I HN 0.481 nan 8.210 nan 0.000 0.558 132 V N 2.192 122.209 119.914 0.171 0.000 3.112 132 V HA 0.715 4.835 4.120 -0.000 0.000 0.310 132 V C -0.323 175.894 176.094 0.206 0.000 1.364 132 V CA -0.743 61.672 62.300 0.192 0.000 1.058 132 V CB 2.048 33.991 31.823 0.200 0.000 1.079 132 V HN 0.846 nan 8.190 nan 0.000 0.463 133 R N -0.283 120.310 120.500 0.156 0.000 2.732 133 R HA 0.620 4.960 4.340 -0.000 0.000 0.099 133 R C -0.418 175.878 176.300 -0.007 0.000 0.977 133 R CA -0.721 55.352 56.100 -0.045 0.000 0.796 133 R CB 1.012 31.289 30.300 -0.038 0.000 0.680 133 R HN 0.754 nan 8.270 nan 0.000 0.360 134 R N 1.279 121.843 120.500 0.105 0.000 2.655 134 R HA 0.215 4.555 4.340 -0.000 0.000 0.261 134 R C -0.882 175.597 176.300 0.299 0.000 1.624 134 R CA -0.356 55.925 56.100 0.302 0.000 1.655 134 R CB 0.838 31.167 30.300 0.049 0.000 1.356 134 R HN 0.475 nan 8.270 nan 0.000 0.684 135 D N 0.998 121.543 120.400 0.241 0.000 1.851 135 D HA -0.053 4.587 4.640 -0.000 0.000 0.309 135 D C 1.405 177.597 176.300 -0.180 0.000 1.070 135 D CA 0.307 54.254 54.000 -0.088 0.000 0.876 135 D CB 0.005 40.665 40.800 -0.233 0.000 1.147 135 D HN 0.324 nan 8.370 nan 0.000 0.392 136 A N -0.206 122.400 122.820 -0.356 0.000 2.263 136 A HA -0.097 4.223 4.320 -0.000 0.000 0.205 136 A C 0.493 177.920 177.584 -0.262 0.000 1.226 136 A CA 0.266 52.143 52.037 -0.268 0.000 0.810 136 A CB -1.263 17.589 19.000 -0.247 0.000 0.784 136 A HN 0.322 nan 8.150 nan 0.000 0.486 137 Y N 1.291 121.580 120.300 -0.019 0.000 2.497 137 Y HA 0.027 4.577 4.550 -0.000 0.000 0.345 137 Y C -0.225 175.628 175.900 -0.078 0.000 1.204 137 Y CA -0.645 57.451 58.100 -0.006 0.000 1.265 137 Y CB -0.493 38.004 38.460 0.062 0.000 1.121 137 Y HN 0.340 nan 8.280 nan 0.000 0.493 138 D N 1.089 121.474 120.400 -0.025 0.000 2.427 138 D HA 0.137 4.777 4.640 -0.000 0.000 0.226 138 D C 0.169 176.391 176.300 -0.129 0.000 1.076 138 D CA -0.140 53.823 54.000 -0.061 0.000 0.849 138 D CB 1.323 42.094 40.800 -0.048 0.000 1.052 138 D HN 0.283 nan 8.370 nan 0.000 0.515 139 E N 0.997 121.095 120.200 -0.171 0.000 2.939 139 E HA 0.280 4.630 4.350 -0.000 0.000 0.215 139 E C 0.644 177.169 176.600 -0.125 0.000 1.025 139 E CA -0.378 55.904 56.400 -0.198 0.000 1.259 139 E CB 0.975 30.467 29.700 -0.346 0.000 1.228 139 E HN 0.443 nan 8.360 nan 0.000 0.443 140 A N 0.484 123.250 122.820 -0.091 0.000 2.712 140 A HA 0.303 4.623 4.320 -0.000 0.000 0.211 140 A C 0.691 178.242 177.584 -0.057 0.000 1.877 140 A CA 0.765 52.762 52.037 -0.066 0.000 0.686 140 A CB 0.464 19.432 19.000 -0.054 0.000 1.308 140 A HN 0.166 nan 8.150 nan 0.000 0.498 141 Q N 0.000 119.771 119.800 -0.048 0.000 2.315 141 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 141 Q CA 0.000 55.779 55.803 -0.041 0.000 1.022 141 Q CB 0.000 28.717 28.738 -0.035 0.000 1.108 141 Q HN 0.000 nan 8.270 nan 0.000 0.481