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 1a0q_1_H DATA FIRST_RESID 2 DATA SEQUENCE VQLQESDAEL VKPGASVKIS cKASGYTFTD HVIHWVKQKP EQGLEWIGYI DATA SEQUENCE PGNGDIKYNE KFKGKATLTA DKSSSTAYMQ LTSEDSAVYL cKRGYYXXVD DATA SEQUENCE YWGQGTTLTV SSAKTTPPSV YPLAPXXXXX XXSMVTLGcL VKGYFPEPVT DATA SEQUENCE VTWNSGSLSS GVHTFPAVLQ SDLYTLSSSV TVPSSTWPSE TVTcNVAHPA DATA SEQUENCE SSTKVDKKIE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.971 176.094 -0.205 0.000 1.182 2 V CA 0.000 62.120 62.300 -0.300 0.000 1.235 2 V CB 0.000 31.183 31.823 -1.066 0.000 1.184 3 Q N 3.351 123.106 119.800 -0.074 0.000 2.345 3 Q HA 0.853 5.193 4.340 0.000 0.000 0.275 3 Q C -1.888 174.117 176.000 0.009 0.000 1.063 3 Q CA -0.555 55.238 55.803 -0.016 0.000 0.819 3 Q CB 2.238 30.966 28.738 -0.016 0.000 1.356 3 Q HN 0.653 nan 8.270 nan 0.000 0.418 4 L N 3.275 124.509 121.223 0.019 0.000 2.470 4 L HA 0.403 4.743 4.340 0.000 0.000 0.256 4 L C -1.388 175.486 176.870 0.007 0.000 1.357 4 L CA -0.148 54.698 54.840 0.010 0.000 0.902 4 L CB 1.501 43.569 42.059 0.015 0.000 1.121 4 L HN 0.610 nan 8.230 nan 0.000 0.507 5 Q N 2.123 121.918 119.800 -0.008 0.000 2.369 5 Q HA 0.237 4.577 4.340 0.000 0.000 0.247 5 Q C -0.321 175.680 176.000 0.002 0.000 1.083 5 Q CA 0.408 56.210 55.803 -0.002 0.000 0.905 5 Q CB 0.461 29.191 28.738 -0.014 0.000 1.305 5 Q HN 0.422 nan 8.270 nan 0.000 0.465 6 E N 1.110 121.327 120.200 0.028 0.000 2.343 6 E HA 0.199 4.549 4.350 0.000 0.000 0.269 6 E C -0.131 176.510 176.600 0.069 0.000 1.047 6 E CA -0.295 56.145 56.400 0.066 0.000 0.874 6 E CB 0.821 30.580 29.700 0.099 0.000 1.033 6 E HN 0.774 nan 8.360 nan 0.000 0.409 7 S N 2.513 118.268 115.700 0.093 0.000 2.580 7 S HA -0.003 4.467 4.470 0.000 0.000 0.266 7 S C 0.310 174.951 174.600 0.068 0.000 1.354 7 S CA -0.786 57.460 58.200 0.077 0.000 1.008 7 S CB 0.685 63.942 63.200 0.095 0.000 0.898 7 S HN 0.413 nan 8.310 nan 0.000 0.555 8 D N 0.895 121.322 120.400 0.045 0.000 2.378 8 D HA 0.327 4.967 4.640 0.000 0.000 0.238 8 D C 0.570 176.888 176.300 0.030 0.000 1.180 8 D CA 0.554 54.569 54.000 0.026 0.000 0.895 8 D CB 0.726 41.532 40.800 0.009 0.000 1.192 8 D HN 0.873 nan 8.370 nan 0.000 0.438 9 A N 2.013 124.838 122.820 0.008 0.000 2.531 9 A HA 0.152 4.473 4.320 0.000 0.000 0.236 9 A C 0.323 177.906 177.584 -0.001 0.000 1.062 9 A CA 0.321 52.360 52.037 0.003 0.000 0.760 9 A CB 0.366 19.345 19.000 -0.035 0.000 0.995 9 A HN 0.511 nan 8.150 nan 0.000 0.501 10 E N 0.432 120.643 120.200 0.018 0.000 2.293 10 E HA 0.608 4.958 4.350 0.000 0.000 0.270 10 E C -1.715 174.903 176.600 0.030 0.000 0.879 10 E CA -0.531 55.884 56.400 0.025 0.000 0.756 10 E CB 1.588 31.312 29.700 0.040 0.000 1.208 10 E HN 0.553 nan 8.360 nan 0.000 0.428 11 L N 4.596 125.842 121.223 0.038 0.000 2.356 11 L HA 0.748 5.088 4.340 0.000 0.000 0.277 11 L C -1.764 175.151 176.870 0.076 0.000 0.996 11 L CA -0.717 54.165 54.840 0.071 0.000 0.822 11 L CB 1.747 43.863 42.059 0.096 0.000 1.256 11 L HN 0.461 nan 8.230 nan 0.000 0.413 12 V N 4.506 124.472 119.914 0.087 0.000 2.888 12 V HA 0.489 4.609 4.120 0.000 0.000 0.309 12 V C -0.464 175.678 176.094 0.078 0.000 1.114 12 V CA -1.130 61.211 62.300 0.069 0.000 0.940 12 V CB 2.275 34.126 31.823 0.048 0.000 1.021 12 V HN 0.637 nan 8.190 nan 0.000 0.426 13 K N 2.851 123.288 120.400 0.062 0.000 2.380 13 K HA 0.232 4.552 4.320 0.000 0.000 0.267 13 K C -2.499 174.130 176.600 0.048 0.000 0.990 13 K CA -1.426 54.894 56.287 0.055 0.000 0.946 13 K CB 0.081 32.603 32.500 0.038 0.000 0.937 13 K HN 0.340 nan 8.250 nan 0.000 0.491 14 P HA -0.071 nan 4.420 nan 0.000 0.264 14 P C 0.754 178.067 177.300 0.023 0.000 1.183 14 P CA 1.097 64.218 63.100 0.036 0.000 0.763 14 P CB 0.342 32.061 31.700 0.032 0.000 0.807 15 G N 1.389 110.200 108.800 0.018 0.000 2.268 15 G HA2 -0.212 3.748 3.960 0.000 0.000 0.240 15 G HA3 -0.212 3.748 3.960 0.000 0.000 0.240 15 G C 0.554 175.457 174.900 0.004 0.000 1.010 15 G CA 0.141 45.246 45.100 0.008 0.000 0.618 15 G HN 0.846 nan 8.290 nan 0.000 0.516 16 A N -0.163 122.663 122.820 0.009 0.000 2.250 16 A HA 0.866 5.186 4.320 0.000 0.000 0.283 16 A C 0.667 178.249 177.584 -0.004 0.000 1.206 16 A CA 1.003 53.041 52.037 0.003 0.000 0.840 16 A CB 0.676 19.681 19.000 0.009 0.000 1.220 16 A HN 1.141 nan 8.150 nan 0.000 0.505 17 S N -2.337 113.355 115.700 -0.013 0.000 2.638 17 S HA 0.674 5.144 4.470 0.000 0.000 0.302 17 S C -0.980 173.601 174.600 -0.031 0.000 1.096 17 S CA -0.452 57.731 58.200 -0.028 0.000 0.953 17 S CB 1.689 64.866 63.200 -0.039 0.000 1.107 17 S HN 1.213 nan 8.310 nan 0.000 0.503 18 V N 1.235 121.117 119.914 -0.052 0.000 3.049 18 V HA 0.664 4.784 4.120 0.000 0.000 0.309 18 V C -1.981 174.064 176.094 -0.081 0.000 1.148 18 V CA -0.743 61.525 62.300 -0.053 0.000 0.990 18 V CB 2.204 33.999 31.823 -0.046 0.000 1.039 18 V HN 0.868 nan 8.190 nan 0.000 0.430 19 K N 5.992 126.359 120.400 -0.055 0.000 2.502 19 K HA 0.609 4.930 4.320 0.000 0.000 0.254 19 K C -1.252 175.356 176.600 0.014 0.000 0.947 19 K CA -0.557 55.702 56.287 -0.046 0.000 0.834 19 K CB 1.721 34.203 32.500 -0.029 0.000 1.112 19 K HN 0.453 nan 8.250 nan 0.000 0.427 20 I N 2.577 123.120 120.570 -0.046 0.000 2.396 20 I HA 0.216 4.387 4.170 0.000 0.000 0.292 20 I C 0.729 176.920 176.117 0.123 0.000 0.999 20 I CA -0.336 60.974 61.300 0.015 0.000 1.310 20 I CB 1.033 38.986 38.000 -0.077 0.000 1.404 20 I HN 0.642 nan 8.210 nan 0.000 0.496 21 S N 4.390 120.200 115.700 0.182 0.000 2.664 21 S HA 0.586 5.057 4.470 0.000 0.000 0.304 21 S C -0.444 174.265 174.600 0.182 0.000 1.099 21 S CA -0.726 57.505 58.200 0.051 0.000 1.003 21 S CB 2.071 65.205 63.200 -0.110 0.000 1.092 21 S HN 0.756 nan 8.310 nan 0.000 0.525 22 c N 2.588 121.221 118.600 0.056 0.000 3.287 22 c HA 0.588 5.158 4.570 0.000 0.000 0.260 22 c C -0.529 173.503 174.090 -0.096 0.000 1.133 22 c CA -0.641 55.679 56.329 -0.014 0.000 1.402 22 c CB -0.787 41.612 42.510 -0.185 0.000 1.832 22 c HN 0.980 nan 8.230 nan 0.000 0.509 23 K N 3.580 123.913 120.400 -0.111 0.000 2.315 23 K HA 0.594 4.914 4.320 0.000 0.000 0.291 23 K C 0.252 176.779 176.600 -0.121 0.000 1.074 23 K CA 0.246 56.441 56.287 -0.152 0.000 0.936 23 K CB 0.381 32.808 32.500 -0.122 0.000 1.049 23 K HN 0.770 nan 8.250 nan 0.000 0.471 24 A N 3.224 125.943 122.820 -0.168 0.000 2.316 24 A HA 0.619 4.939 4.320 0.000 0.000 0.284 24 A C -0.445 177.011 177.584 -0.213 0.000 1.115 24 A CA -0.312 51.660 52.037 -0.108 0.000 0.812 24 A CB 0.693 19.680 19.000 -0.022 0.000 1.064 24 A HN 0.722 nan 8.150 nan 0.000 0.489 25 S N -0.490 115.126 115.700 -0.140 0.000 2.558 25 S HA 0.580 5.050 4.470 0.000 0.000 0.277 25 S C 0.242 174.799 174.600 -0.072 0.000 1.143 25 S CA 0.643 58.747 58.200 -0.160 0.000 0.865 25 S CB 0.950 64.083 63.200 -0.111 0.000 1.102 25 S HN 2.617 nan 8.310 nan 0.000 0.454 26 G N 1.504 110.257 108.800 -0.079 0.000 2.238 26 G HA2 -0.111 3.849 3.960 0.000 0.000 0.217 26 G HA3 -0.111 3.849 3.960 0.000 0.000 0.217 26 G C -0.363 174.587 174.900 0.082 0.000 0.996 26 G CA 0.700 45.803 45.100 0.003 0.000 0.632 26 G HN 1.828 nan 8.290 nan 0.000 0.503 27 Y N -0.859 119.400 120.300 -0.068 0.000 2.728 27 Y HA 0.794 5.344 4.550 0.000 0.000 0.330 27 Y C -0.081 175.844 175.900 0.041 0.000 1.234 27 Y CA -0.897 57.192 58.100 -0.019 0.000 1.070 27 Y CB 0.393 38.831 38.460 -0.037 0.000 1.300 27 Y HN 0.081 nan 8.280 nan 0.000 0.467 28 T N 3.268 117.845 114.554 0.038 0.000 2.737 28 T HA 0.101 4.451 4.350 0.000 0.000 0.296 28 T C 0.494 175.200 174.700 0.010 0.000 0.922 28 T CA -0.169 61.925 62.100 -0.010 0.000 1.079 28 T CB 0.041 68.954 68.868 0.076 0.000 0.892 28 T HN 0.612 nan 8.240 nan 0.000 0.514 29 F N 4.075 123.841 119.950 -0.307 0.000 2.091 29 F HA -0.188 4.339 4.527 0.000 0.000 0.299 29 F C 2.577 178.394 175.800 0.029 0.000 1.103 29 F CA 2.170 60.032 58.000 -0.231 0.000 1.228 29 F CB -0.879 38.005 39.000 -0.193 0.000 0.984 29 F HN 0.621 nan 8.300 nan 0.000 0.477 30 T N -2.994 111.545 114.554 -0.025 0.000 3.160 30 T HA -0.046 4.304 4.350 0.000 0.000 0.257 30 T C 1.176 175.849 174.700 -0.045 0.000 1.147 30 T CA 0.872 62.907 62.100 -0.107 0.000 1.064 30 T CB -0.502 68.344 68.868 -0.037 0.000 0.949 30 T HN 0.158 nan 8.240 nan 0.000 0.526 31 D N 0.920 121.345 120.400 0.043 0.000 2.347 31 D HA 0.081 4.722 4.640 0.000 0.000 0.213 31 D C 0.640 176.790 176.300 -0.248 0.000 0.985 31 D CA 0.580 54.532 54.000 -0.079 0.000 0.879 31 D CB 0.123 40.867 40.800 -0.093 0.000 0.919 31 D HN 0.657 nan 8.370 nan 0.000 0.526 32 H N -1.317 117.748 119.070 -0.009 0.000 2.985 32 H HA 0.382 4.938 4.556 0.000 0.000 0.360 32 H C -0.252 174.992 175.328 -0.140 0.000 1.221 32 H CA -1.057 54.950 56.048 -0.068 0.000 1.121 32 H CB 2.029 31.753 29.762 -0.063 0.000 1.854 32 H HN -0.231 nan 8.280 nan 0.000 0.551 33 V N -0.128 119.755 119.914 -0.052 0.000 3.036 33 V HA 0.415 4.535 4.120 0.000 0.000 0.308 33 V C 0.071 176.062 176.094 -0.172 0.000 1.070 33 V CA -0.672 61.522 62.300 -0.177 0.000 1.056 33 V CB 1.187 32.751 31.823 -0.432 0.000 1.084 33 V HN 0.448 nan 8.190 nan 0.000 0.471 34 I N 2.343 122.807 120.570 -0.176 0.000 2.382 34 I HA 0.488 4.659 4.170 0.000 0.000 0.286 34 I C -0.444 175.537 176.117 -0.226 0.000 1.002 34 I CA -0.185 61.003 61.300 -0.185 0.000 1.135 34 I CB 0.989 38.911 38.000 -0.130 0.000 1.288 34 I HN 0.819 nan 8.210 nan 0.000 0.448 35 H N 4.758 123.716 119.070 -0.185 0.000 2.472 35 H HA 0.430 4.986 4.556 0.000 0.000 0.335 35 H C -1.163 174.017 175.328 -0.246 0.000 1.136 35 H CA -0.030 55.999 56.048 -0.032 0.000 1.264 35 H CB 1.062 30.880 29.762 0.093 0.000 1.486 35 H HN 0.427 nan 8.280 nan 0.000 0.517 36 W N 1.622 122.951 121.300 0.049 0.000 2.587 36 W HA 0.580 5.240 4.660 0.000 0.000 0.324 36 W C -1.031 175.482 176.519 -0.010 0.000 1.040 36 W CA -0.580 56.774 57.345 0.014 0.000 1.222 36 W CB 1.407 30.828 29.460 -0.064 0.000 1.381 36 W HN 0.255 nan 8.180 nan 0.000 0.483 37 V N 2.856 122.960 119.914 0.316 0.000 2.864 37 V HA 0.465 4.585 4.120 0.000 0.000 0.314 37 V C -0.518 175.711 176.094 0.225 0.000 1.073 37 V CA -1.607 60.850 62.300 0.262 0.000 0.956 37 V CB 2.050 34.102 31.823 0.382 0.000 1.023 37 V HN 0.387 nan 8.190 nan 0.000 0.435 38 K N 2.791 123.257 120.400 0.111 0.000 2.235 38 K HA 0.486 4.806 4.320 0.000 0.000 0.266 38 K C -0.753 175.820 176.600 -0.045 0.000 0.980 38 K CA -0.474 55.784 56.287 -0.048 0.000 0.849 38 K CB 1.314 33.833 32.500 0.033 0.000 1.098 38 K HN 0.763 nan 8.250 nan 0.000 0.445 39 Q N 5.045 124.753 119.800 -0.153 0.000 2.348 39 Q HA 0.169 4.509 4.340 0.000 0.000 0.265 39 Q C -0.642 175.301 176.000 -0.095 0.000 0.998 39 Q CA -0.303 55.449 55.803 -0.086 0.000 0.831 39 Q CB 0.898 29.590 28.738 -0.075 0.000 1.251 39 Q HN 0.705 nan 8.270 nan 0.000 0.456 40 K N 1.327 121.704 120.400 -0.039 0.000 2.076 40 K HA -0.254 4.066 4.320 0.000 0.000 0.110 40 K C -2.010 174.581 176.600 -0.016 0.000 1.313 40 K CA 1.193 57.471 56.287 -0.016 0.000 0.536 40 K CB -2.350 30.138 32.500 -0.020 0.000 0.519 40 K HN 0.549 nan 8.250 nan 0.000 0.982 41 P HA -0.003 nan 4.420 nan 0.000 0.270 41 P C -0.069 177.241 177.300 0.015 0.000 1.227 41 P CA 0.613 63.717 63.100 0.007 0.000 0.788 41 P CB 0.545 32.260 31.700 0.025 0.000 0.926 42 E N -1.927 118.281 120.200 0.014 0.000 4.182 42 E HA -0.286 4.065 4.350 0.000 0.000 0.183 42 E C 0.174 176.779 176.600 0.008 0.000 1.205 42 E CA 1.879 58.288 56.400 0.016 0.000 2.410 42 E CB -1.149 28.566 29.700 0.024 0.000 1.780 42 E HN 0.630 nan 8.360 nan 0.000 0.434 43 Q N -0.706 119.100 119.800 0.011 0.000 2.479 43 Q HA 0.494 4.834 4.340 0.000 0.000 0.276 43 Q C -1.533 174.478 176.000 0.019 0.000 0.989 43 Q CA 0.030 55.838 55.803 0.009 0.000 0.864 43 Q CB 2.226 30.971 28.738 0.012 0.000 1.444 43 Q HN 0.814 nan 8.270 nan 0.000 0.388 44 G N 1.861 110.672 108.800 0.018 0.000 3.069 44 G HA2 0.003 3.963 3.960 0.000 0.000 0.686 44 G HA3 0.003 3.963 3.960 0.000 0.000 0.686 44 G C -1.664 173.263 174.900 0.044 0.000 1.161 44 G CA -0.681 44.442 45.100 0.039 0.000 0.804 44 G HN 0.491 nan 8.290 nan 0.000 0.608 45 L N 1.205 122.468 121.223 0.067 0.000 2.334 45 L HA 0.814 5.154 4.340 0.000 0.000 0.276 45 L C 0.320 177.283 176.870 0.156 0.000 1.014 45 L CA -0.823 54.076 54.840 0.099 0.000 0.815 45 L CB 2.186 44.307 42.059 0.103 0.000 1.268 45 L HN 0.774 nan 8.230 nan 0.000 0.428 46 E N 2.043 122.355 120.200 0.187 0.000 2.241 46 E HA 0.157 4.507 4.350 0.000 0.000 0.263 46 E C -1.649 175.116 176.600 0.274 0.000 0.882 46 E CA -0.755 55.797 56.400 0.253 0.000 0.769 46 E CB 1.390 31.253 29.700 0.272 0.000 1.185 46 E HN 0.483 nan 8.360 nan 0.000 0.415 47 W N 7.051 128.445 121.300 0.158 0.000 2.303 47 W HA 0.235 4.895 4.660 0.000 0.000 0.318 47 W C -0.212 176.371 176.519 0.107 0.000 1.362 47 W CA -0.066 57.366 57.345 0.145 0.000 1.234 47 W CB 0.487 30.044 29.460 0.161 0.000 1.248 47 W HN 0.676 nan 8.180 nan 0.000 0.546 48 I N 4.599 124.753 120.570 -0.694 0.000 2.685 48 I HA 0.385 4.555 4.170 0.000 0.000 0.251 48 I C 1.411 176.880 176.117 -1.080 0.000 1.102 48 I CA 0.807 61.576 61.300 -0.886 0.000 1.442 48 I CB -0.412 37.143 38.000 -0.742 0.000 1.194 48 I HN 0.572 nan 8.210 nan 0.000 0.448 49 G N -0.368 107.660 108.800 -1.286 0.000 2.321 49 G HA2 0.333 4.293 3.960 0.000 0.000 0.298 49 G HA3 0.333 4.293 3.960 0.000 0.000 0.298 49 G C -2.031 172.728 174.900 -0.234 0.000 1.385 49 G CA -0.541 43.928 45.100 -1.053 0.000 0.856 49 G HN 0.123 nan 8.290 nan 0.000 0.584 50 Y N -0.933 119.280 120.300 -0.145 0.000 2.605 50 Y HA 0.891 5.442 4.550 0.000 0.000 0.343 50 Y C -0.195 175.606 175.900 -0.165 0.000 1.036 50 Y CA -1.307 56.703 58.100 -0.150 0.000 1.065 50 Y CB 1.550 39.778 38.460 -0.386 0.000 1.288 50 Y HN 0.883 nan 8.280 nan 0.000 0.481 51 I N 1.003 121.663 120.570 0.151 0.000 4.162 51 I HA 0.819 4.990 4.170 0.000 0.000 0.236 51 I C -2.809 173.368 176.117 0.100 0.000 1.052 51 I CA -2.481 58.865 61.300 0.076 0.000 1.457 51 I CB 2.845 40.885 38.000 0.067 0.000 1.329 51 I HN 0.596 nan 8.210 nan 0.000 0.422 52 P HA 0.459 nan 4.420 nan 0.000 0.325 52 P C -0.883 176.324 177.300 -0.154 0.000 1.667 52 P CA -0.030 62.889 63.100 -0.302 0.000 1.338 52 P CB 2.356 33.510 31.700 -0.909 0.000 1.561 53 G N 3.427 112.193 108.800 -0.056 0.000 3.700 53 G HA2 -0.293 3.667 3.960 0.000 0.000 0.211 53 G HA3 -0.293 3.667 3.960 0.000 0.000 0.211 53 G C 1.307 176.201 174.900 -0.009 0.000 1.777 53 G CA 0.293 45.380 45.100 -0.022 0.000 1.460 53 G HN 0.492 nan 8.290 nan 0.000 0.615 54 N N 1.861 120.551 118.700 -0.017 0.000 2.069 54 N HA -0.005 4.735 4.740 0.000 0.000 0.191 54 N C 1.984 177.497 175.510 0.004 0.000 1.031 54 N CA 2.653 55.701 53.050 -0.003 0.000 0.852 54 N CB -0.263 38.225 38.487 0.001 0.000 1.018 54 N HN 1.725 nan 8.380 nan 0.000 0.423 55 G N 0.669 109.470 108.800 0.002 0.000 2.176 55 G HA2 -0.233 3.727 3.960 0.000 0.000 0.253 55 G HA3 -0.233 3.727 3.960 0.000 0.000 0.253 55 G C -0.106 174.795 174.900 0.002 0.000 0.979 55 G CA 0.145 45.251 45.100 0.009 0.000 0.641 55 G HN 0.438 nan 8.290 nan 0.000 0.530 56 D N 0.719 121.121 120.400 0.004 0.000 2.417 56 D HA 0.374 5.014 4.640 0.000 0.000 0.250 56 D C 0.465 176.720 176.300 -0.076 0.000 1.166 56 D CA 0.343 54.334 54.000 -0.014 0.000 0.881 56 D CB 0.311 41.122 40.800 0.019 0.000 1.164 56 D HN 0.354 nan 8.370 nan 0.000 0.467 57 I N 3.997 124.477 120.570 -0.149 0.000 2.433 57 I HA 0.232 4.402 4.170 0.000 0.000 0.292 57 I C 0.188 176.060 176.117 -0.409 0.000 1.001 57 I CA -0.818 60.290 61.300 -0.320 0.000 1.119 57 I CB 1.671 39.519 38.000 -0.254 0.000 1.289 57 I HN -0.034 nan 8.210 nan 0.000 0.438 58 K N 5.861 125.850 120.400 -0.685 0.000 2.270 58 K HA 0.578 4.898 4.320 0.000 0.000 0.255 58 K C -1.407 174.903 176.600 -0.483 0.000 0.936 58 K CA -0.761 55.244 56.287 -0.470 0.000 0.809 58 K CB 2.379 34.546 32.500 -0.555 0.000 1.131 58 K HN 0.342 nan 8.250 nan 0.000 0.427 59 Y N -0.029 120.254 120.300 -0.028 0.000 2.570 59 Y HA 0.256 4.806 4.550 0.000 0.000 0.345 59 Y C 0.663 176.608 175.900 0.075 0.000 1.014 59 Y CA -0.976 57.068 58.100 -0.093 0.000 1.063 59 Y CB 1.494 39.931 38.460 -0.038 0.000 1.272 59 Y HN 0.501 nan 8.280 nan 0.000 0.477 60 N N 1.955 120.767 118.700 0.186 0.000 2.520 60 N HA -0.012 4.728 4.740 0.000 0.000 0.273 60 N C 0.823 176.520 175.510 0.311 0.000 1.155 60 N CA 0.158 53.439 53.050 0.385 0.000 0.967 60 N CB 0.998 39.748 38.487 0.440 0.000 1.092 60 N HN 0.935 nan 8.380 nan 0.000 0.457 61 E N 3.112 123.454 120.200 0.237 0.000 2.171 61 E HA -0.287 4.063 4.350 0.000 0.000 0.197 61 E C 1.233 177.853 176.600 0.032 0.000 0.997 61 E CA 1.163 57.635 56.400 0.121 0.000 0.810 61 E CB -0.088 29.671 29.700 0.100 0.000 0.738 61 E HN 0.642 nan 8.360 nan 0.000 0.467 62 K N 0.311 120.713 120.400 0.003 0.000 2.147 62 K HA -0.119 4.201 4.320 0.000 0.000 0.205 62 K C 1.172 177.516 176.600 -0.426 0.000 1.049 62 K CA 1.278 57.431 56.287 -0.225 0.000 0.936 62 K CB -0.081 32.238 32.500 -0.303 0.000 0.722 62 K HN 0.138 nan 8.250 nan 0.000 0.446 63 F N 1.140 121.090 119.950 0.001 0.000 2.727 63 F HA 0.223 4.750 4.527 0.000 0.000 0.302 63 F C 0.195 175.885 175.800 -0.184 0.000 1.097 63 F CA -0.139 57.833 58.000 -0.046 0.000 1.330 63 F CB 0.353 39.354 39.000 0.002 0.000 1.084 63 F HN -0.293 nan 8.300 nan 0.000 0.578 64 K N 0.589 120.923 120.400 -0.111 0.000 2.412 64 K HA 0.299 4.619 4.320 0.000 0.000 0.284 64 K C 1.161 177.599 176.600 -0.270 0.000 1.046 64 K CA 0.911 56.980 56.287 -0.363 0.000 0.999 64 K CB 0.142 32.513 32.500 -0.215 0.000 0.941 64 K HN 0.373 nan 8.250 nan 0.000 0.474 65 G N 2.995 111.597 108.800 -0.331 0.000 2.284 65 G HA2 -0.328 3.632 3.960 0.000 0.000 0.230 65 G HA3 -0.328 3.632 3.960 0.000 0.000 0.230 65 G C 1.049 175.869 174.900 -0.134 0.000 1.021 65 G CA 0.530 45.514 45.100 -0.193 0.000 0.619 65 G HN 0.567 nan 8.290 nan 0.000 0.510 66 K N 1.285 121.622 120.400 -0.106 0.000 2.067 66 K HA 0.618 4.938 4.320 0.000 0.000 0.203 66 K C 1.267 177.861 176.600 -0.010 0.000 1.048 66 K CA 1.849 58.121 56.287 -0.024 0.000 0.954 66 K CB -0.184 32.340 32.500 0.040 0.000 0.737 66 K HN 1.114 nan 8.250 nan 0.000 0.444 67 A N -0.268 122.542 122.820 -0.017 0.000 2.350 67 A HA 0.618 4.938 4.320 0.000 0.000 0.324 67 A C -1.103 176.465 177.584 -0.028 0.000 1.118 67 A CA -0.607 51.412 52.037 -0.030 0.000 0.783 67 A CB 1.555 20.570 19.000 0.024 0.000 1.236 67 A HN 0.155 nan 8.150 nan 0.000 0.457 68 T N 3.139 117.680 114.554 -0.022 0.000 2.864 68 T HA 0.479 4.829 4.350 0.000 0.000 0.299 68 T C -0.494 174.228 174.700 0.035 0.000 1.011 68 T CA -0.147 61.988 62.100 0.058 0.000 0.975 68 T CB 0.279 69.137 68.868 -0.016 0.000 0.962 68 T HN 0.474 nan 8.240 nan 0.000 0.448 69 L N 2.935 124.224 121.223 0.111 0.000 2.312 69 L HA 0.669 5.009 4.340 0.000 0.000 0.281 69 L C 0.554 177.465 176.870 0.068 0.000 1.070 69 L CA -0.537 54.306 54.840 0.005 0.000 0.805 69 L CB 1.267 43.287 42.059 -0.066 0.000 1.174 69 L HN 0.532 nan 8.230 nan 0.000 0.434 70 T N 1.343 115.974 114.554 0.128 0.000 2.887 70 T HA 0.842 5.192 4.350 0.000 0.000 0.292 70 T C -1.044 173.837 174.700 0.303 0.000 1.087 70 T CA -0.571 61.640 62.100 0.185 0.000 1.009 70 T CB 2.340 71.299 68.868 0.153 0.000 1.203 70 T HN 0.723 nan 8.240 nan 0.000 0.518 71 A N 1.065 124.066 122.820 0.302 0.000 2.574 71 A HA 0.707 5.027 4.320 0.000 0.000 0.297 71 A C -1.815 175.981 177.584 0.354 0.000 1.062 71 A CA -0.666 51.596 52.037 0.375 0.000 0.686 71 A CB 1.788 20.961 19.000 0.289 0.000 1.285 71 A HN 0.800 nan 8.150 nan 0.000 0.403 72 D N 0.847 121.478 120.400 0.384 0.000 2.440 72 D HA 0.426 5.066 4.640 0.000 0.000 0.252 72 D C 0.757 177.185 176.300 0.213 0.000 1.180 72 D CA -0.418 53.738 54.000 0.261 0.000 0.894 72 D CB 0.917 41.877 40.800 0.267 0.000 1.111 72 D HN 0.446 nan 8.370 nan 0.000 0.544 73 K N 0.707 121.268 120.400 0.268 0.000 2.063 73 K HA -0.149 4.171 4.320 0.000 0.000 0.208 73 K C 1.984 178.623 176.600 0.066 0.000 1.048 73 K CA 1.512 57.964 56.287 0.275 0.000 0.928 73 K CB -0.069 32.560 32.500 0.216 0.000 0.713 73 K HN 0.448 nan 8.250 nan 0.000 0.442 74 S N 0.766 116.491 115.700 0.040 0.000 2.419 74 S HA -0.140 4.330 4.470 0.000 0.000 0.235 74 S C 1.898 176.464 174.600 -0.057 0.000 1.019 74 S CA 1.508 59.706 58.200 -0.003 0.000 0.982 74 S CB -0.281 62.926 63.200 0.012 0.000 0.789 74 S HN 0.324 nan 8.310 nan 0.000 0.490 75 S N -0.534 115.112 115.700 -0.091 0.000 2.559 75 S HA 0.391 4.861 4.470 0.000 0.000 0.226 75 S C 0.430 174.831 174.600 -0.331 0.000 1.000 75 S CA 0.104 58.217 58.200 -0.145 0.000 0.948 75 S CB -0.189 62.975 63.200 -0.059 0.000 0.870 75 S HN 0.350 nan 8.310 nan 0.000 0.497 76 S N 1.110 116.454 115.700 -0.594 0.000 3.631 76 S HA -0.118 4.352 4.470 0.000 0.000 0.366 76 S C -0.243 173.626 174.600 -1.217 0.000 0.993 76 S CA 0.999 58.362 58.200 -1.396 0.000 1.167 76 S CB -2.041 60.627 63.200 -0.886 0.000 0.909 76 S HN 0.792 nan 8.310 nan 0.000 0.478 77 T N 1.359 115.463 114.554 -0.750 0.000 2.937 77 T HA 0.648 4.998 4.350 0.000 0.000 0.297 77 T C 0.006 174.622 174.700 -0.140 0.000 0.991 77 T CA 0.063 61.932 62.100 -0.386 0.000 0.990 77 T CB 1.736 70.370 68.868 -0.391 0.000 0.991 77 T HN 0.563 nan 8.240 nan 0.000 0.440 78 A N 3.316 126.160 122.820 0.039 0.000 2.327 78 A HA 0.792 5.112 4.320 0.000 0.000 0.283 78 A C -1.209 176.438 177.584 0.104 0.000 1.127 78 A CA -0.352 51.831 52.037 0.244 0.000 0.810 78 A CB 0.251 19.493 19.000 0.403 0.000 1.066 78 A HN 0.794 nan 8.150 nan 0.000 0.492 79 Y N 0.111 120.600 120.300 0.315 0.000 2.570 79 Y HA 0.669 5.219 4.550 0.000 0.000 0.345 79 Y C 0.055 175.785 175.900 -0.282 0.000 1.014 79 Y CA -0.718 57.420 58.100 0.063 0.000 1.063 79 Y CB 2.310 40.767 38.460 -0.005 0.000 1.272 79 Y HN 0.710 nan 8.280 nan 0.000 0.477 80 M N 2.656 121.971 119.600 -0.475 0.000 2.263 80 M HA 0.395 4.876 4.480 0.000 0.000 0.295 80 M C -1.532 174.533 176.300 -0.390 0.000 1.028 80 M CA -0.401 54.472 55.300 -0.712 0.000 0.921 80 M CB 1.941 33.655 32.600 -1.476 0.000 1.601 80 M HN 0.853 nan 8.290 nan 0.000 0.440 81 Q N 4.000 123.646 119.800 -0.257 0.000 2.204 81 Q HA 0.875 5.215 4.340 0.000 0.000 0.254 81 Q C -1.920 173.966 176.000 -0.191 0.000 0.981 81 Q CA -0.758 54.935 55.803 -0.184 0.000 0.897 81 Q CB 1.787 30.453 28.738 -0.121 0.000 1.273 81 Q HN 0.861 nan 8.270 nan 0.000 0.464 82 L N 1.514 122.745 121.223 0.014 0.000 2.787 82 L HA 0.330 4.670 4.340 0.000 0.000 0.260 82 L C -0.872 176.023 176.870 0.042 0.000 0.921 82 L CA -0.682 54.179 54.840 0.034 0.000 0.984 82 L CB 2.239 44.322 42.059 0.039 0.000 1.519 82 L HN 0.885 nan 8.230 nan 0.000 0.452 83 T N -2.845 111.741 114.554 0.053 0.000 2.927 83 T HA 0.345 4.695 4.350 0.000 0.000 0.286 83 T C 1.020 175.767 174.700 0.077 0.000 1.040 83 T CA 0.018 62.150 62.100 0.054 0.000 1.010 83 T CB 1.770 70.662 68.868 0.040 0.000 1.177 83 T HN 0.604 nan 8.240 nan 0.000 0.546 84 S N -0.022 115.723 115.700 0.074 0.000 2.474 84 S HA -0.110 4.360 4.470 0.000 0.000 0.235 84 S C 1.422 176.079 174.600 0.095 0.000 0.997 84 S CA 0.541 58.795 58.200 0.091 0.000 0.949 84 S CB -0.622 62.626 63.200 0.080 0.000 0.766 84 S HN 0.781 nan 8.310 nan 0.000 0.517 85 E N 1.997 122.248 120.200 0.085 0.000 2.268 85 E HA -0.099 4.251 4.350 0.000 0.000 0.195 85 E C 0.640 177.319 176.600 0.133 0.000 0.995 85 E CA 0.798 57.252 56.400 0.091 0.000 0.836 85 E CB -0.527 29.214 29.700 0.070 0.000 0.763 85 E HN 0.617 nan 8.360 nan 0.000 0.491 86 D N 1.242 121.737 120.400 0.158 0.000 2.349 86 D HA 0.013 4.653 4.640 0.000 0.000 0.224 86 D C 0.013 176.469 176.300 0.259 0.000 1.029 86 D CA 0.245 54.393 54.000 0.246 0.000 0.879 86 D CB 0.076 41.004 40.800 0.214 0.000 0.906 86 D HN -0.094 nan 8.370 nan 0.000 0.528 87 S N 0.674 116.478 115.700 0.173 0.000 2.465 87 S HA 0.487 4.957 4.470 0.000 0.000 0.280 87 S C 0.299 174.952 174.600 0.088 0.000 1.232 87 S CA -0.326 57.963 58.200 0.149 0.000 1.066 87 S CB 0.910 64.189 63.200 0.131 0.000 0.929 87 S HN 0.357 nan 8.310 nan 0.000 0.494 88 A N 3.268 126.107 122.820 0.031 0.000 2.483 88 A HA 0.619 4.940 4.320 0.000 0.000 0.294 88 A C -1.338 176.096 177.584 -0.250 0.000 1.077 88 A CA -0.692 51.253 52.037 -0.154 0.000 0.633 88 A CB 0.574 19.383 19.000 -0.318 0.000 1.318 88 A HN 0.492 nan 8.150 nan 0.000 0.455 89 V N 0.859 120.604 119.914 -0.282 0.000 2.439 89 V HA 0.469 4.589 4.120 0.000 0.000 0.282 89 V C -1.252 174.640 176.094 -0.337 0.000 1.039 89 V CA -0.002 62.187 62.300 -0.185 0.000 0.913 89 V CB 0.798 32.574 31.823 -0.079 0.000 0.983 89 V HN 0.641 nan 8.190 nan 0.000 0.460 90 Y N 5.223 125.595 120.300 0.120 0.000 2.328 90 Y HA 0.601 5.151 4.550 0.001 0.000 0.337 90 Y C 0.006 176.044 175.900 0.230 0.000 0.966 90 Y CA -0.570 57.640 58.100 0.184 0.000 1.136 90 Y CB 1.394 39.975 38.460 0.203 0.000 1.170 90 Y HN 0.416 nan 8.280 nan 0.000 0.470 91 L N 4.647 126.084 121.223 0.357 0.000 2.296 91 L HA 0.544 4.884 4.340 0.000 0.000 0.286 91 L C -0.273 176.709 176.870 0.187 0.000 1.023 91 L CA -0.856 54.161 54.840 0.295 0.000 0.812 91 L CB 0.868 43.132 42.059 0.341 0.000 1.223 91 L HN 0.727 nan 8.230 nan 0.000 0.421 92 c N 1.638 120.163 118.600 -0.125 0.000 2.370 92 c HA 0.733 5.303 4.570 0.000 0.000 0.354 92 c C -0.108 173.792 174.090 -0.317 0.000 1.218 92 c CA -1.022 54.945 56.329 -0.603 0.000 2.154 92 c CB 1.064 42.831 42.510 -1.238 0.000 2.391 92 c HN 0.934 nan 8.230 nan 0.000 0.540 93 K N 1.442 121.584 120.400 -0.430 0.000 2.435 93 K HA 0.486 4.806 4.320 0.000 0.000 0.251 93 K C -1.014 175.367 176.600 -0.366 0.000 0.954 93 K CA -0.526 55.421 56.287 -0.567 0.000 0.820 93 K CB 1.650 33.441 32.500 -1.181 0.000 1.292 93 K HN 0.931 nan 8.250 nan 0.000 0.436 94 R N 1.639 121.931 120.500 -0.347 0.000 2.221 94 R HA 0.247 4.587 4.340 0.000 0.000 0.327 94 R C -0.127 176.039 176.300 -0.223 0.000 1.033 94 R CA -0.266 55.672 56.100 -0.271 0.000 0.887 94 R CB 0.867 30.925 30.300 -0.404 0.000 1.057 94 R HN 0.833 nan 8.270 nan 0.000 0.455 95 G N 2.223 110.984 108.800 -0.065 0.000 2.150 95 G HA2 0.036 3.996 3.960 0.000 0.000 0.250 95 G HA3 0.036 3.996 3.960 0.000 0.000 0.250 95 G C -0.425 174.462 174.900 -0.023 0.000 1.179 95 G CA 0.198 45.293 45.100 -0.008 0.000 0.934 95 G HN 0.719 nan 8.290 nan 0.000 0.453 96 Y N 0.800 121.045 120.300 -0.092 0.000 2.593 96 Y HA 0.624 5.175 4.550 0.000 0.000 0.331 96 Y C 0.212 176.080 175.900 -0.052 0.000 0.986 96 Y CA -1.266 56.796 58.100 -0.064 0.000 1.262 96 Y CB -0.598 37.804 38.460 -0.097 0.000 1.098 96 Y HN 1.218 nan 8.280 nan 0.000 0.506 101 D N 2.367 122.539 120.400 -0.380 0.000 2.344 101 D HA 0.667 5.308 4.640 0.000 0.000 0.239 101 D C -1.351 174.809 176.300 -0.234 0.000 1.064 101 D CA 0.044 53.920 54.000 -0.207 0.000 0.829 101 D CB 1.115 41.888 40.800 -0.044 0.000 1.129 101 D HN 0.423 nan 8.370 nan 0.000 0.506 102 Y N 2.286 122.534 120.300 -0.087 0.000 2.330 102 Y HA 0.510 5.060 4.550 0.000 0.000 0.336 102 Y C -0.254 175.602 175.900 -0.075 0.000 1.036 102 Y CA -0.751 57.328 58.100 -0.034 0.000 1.125 102 Y CB 0.965 39.347 38.460 -0.130 0.000 1.194 102 Y HN 0.272 nan 8.280 nan 0.000 0.469 103 W N 0.775 122.096 121.300 0.036 0.000 2.799 103 W HA 0.700 5.361 4.660 0.001 0.000 0.349 103 W C 0.421 176.935 176.519 -0.008 0.000 1.100 103 W CA -1.234 56.102 57.345 -0.014 0.000 1.174 103 W CB 1.136 30.576 29.460 -0.034 0.000 1.427 103 W HN 0.689 nan 8.180 nan 0.000 0.547 104 G N 0.555 109.486 108.800 0.217 0.000 2.621 104 G HA2 0.220 4.181 3.960 0.000 0.000 0.271 104 G HA3 0.220 4.181 3.960 0.000 0.000 0.271 104 G C 0.592 175.567 174.900 0.126 0.000 1.236 104 G CA -0.345 44.824 45.100 0.115 0.000 0.958 104 G HN 0.573 nan 8.290 nan 0.000 0.512 105 Q N -0.667 119.181 119.800 0.080 0.000 2.331 105 Q HA 0.302 4.643 4.340 0.000 0.000 0.203 105 Q C 0.819 176.850 176.000 0.051 0.000 0.944 105 Q CA 0.980 56.815 55.803 0.054 0.000 0.892 105 Q CB 0.226 28.985 28.738 0.035 0.000 0.983 105 Q HN 1.618 nan 8.270 nan 0.000 0.482 106 G N 0.007 108.858 108.800 0.085 0.000 2.576 106 G HA2 -0.041 3.919 3.960 0.000 0.000 0.686 106 G HA3 -0.041 3.919 3.960 0.000 0.000 0.686 106 G C -1.027 173.941 174.900 0.112 0.000 1.242 106 G CA -0.371 44.788 45.100 0.099 0.000 0.819 106 G HN 0.104 nan 8.290 nan 0.000 0.655 107 T N 1.574 116.224 114.554 0.160 0.000 2.949 107 T HA 0.597 4.948 4.350 0.000 0.000 0.300 107 T C 0.070 174.870 174.700 0.167 0.000 0.988 107 T CA -0.209 61.989 62.100 0.163 0.000 0.993 107 T CB 1.450 70.450 68.868 0.220 0.000 0.984 107 T HN 0.807 nan 8.240 nan 0.000 0.442 108 T N 4.168 118.777 114.554 0.091 0.000 2.729 108 T HA 0.419 4.769 4.350 0.000 0.000 0.296 108 T C -0.094 174.665 174.700 0.099 0.000 0.928 108 T CA -0.485 61.655 62.100 0.067 0.000 1.045 108 T CB 0.207 69.076 68.868 0.001 0.000 0.902 108 T HN 0.350 nan 8.240 nan 0.000 0.500 109 L N 4.249 125.577 121.223 0.175 0.000 2.282 109 L HA 0.593 4.933 4.340 0.000 0.000 0.288 109 L C -0.246 176.705 176.870 0.136 0.000 1.033 109 L CA 0.115 55.063 54.840 0.180 0.000 0.807 109 L CB 1.434 43.668 42.059 0.293 0.000 1.209 109 L HN 0.525 nan 8.230 nan 0.000 0.423 110 T N 4.482 119.092 114.554 0.093 0.000 2.824 110 T HA 0.561 4.911 4.350 0.000 0.000 0.282 110 T C -0.816 173.963 174.700 0.131 0.000 0.993 110 T CA -0.418 61.740 62.100 0.096 0.000 0.967 110 T CB 1.570 70.443 68.868 0.009 0.000 0.960 110 T HN 0.337 nan 8.240 nan 0.000 0.441 111 V N 3.006 123.011 119.914 0.152 0.000 2.313 111 V HA 0.770 4.890 4.120 0.000 0.000 0.278 111 V C 0.020 176.211 176.094 0.163 0.000 1.017 111 V CA -0.377 62.005 62.300 0.138 0.000 0.823 111 V CB 0.939 32.831 31.823 0.116 0.000 1.010 111 V HN 0.936 nan 8.190 nan 0.000 0.443 112 S N 2.617 118.419 115.700 0.170 0.000 2.552 112 S HA 0.369 4.839 4.470 0.000 0.000 0.272 112 S C 0.705 175.373 174.600 0.112 0.000 1.150 112 S CA -0.190 58.109 58.200 0.164 0.000 0.849 112 S CB 2.281 65.667 63.200 0.310 0.000 1.113 112 S HN 0.536 nan 8.310 nan 0.000 0.458 113 S N 1.368 117.096 115.700 0.047 0.000 2.496 113 S HA 0.277 4.747 4.470 0.000 0.000 0.224 113 S C 1.028 175.624 174.600 -0.007 0.000 0.996 113 S CA 0.547 58.758 58.200 0.017 0.000 0.927 113 S CB -0.297 62.898 63.200 -0.008 0.000 0.774 113 S HN 0.947 nan 8.310 nan 0.000 0.524 114 A N 2.076 124.856 122.820 -0.067 0.000 2.475 114 A HA 0.256 4.576 4.320 0.000 0.000 0.239 114 A C 0.488 178.084 177.584 0.020 0.000 1.087 114 A CA 0.206 52.148 52.037 -0.159 0.000 0.779 114 A CB 0.262 18.881 19.000 -0.635 0.000 1.036 114 A HN 0.339 nan 8.150 nan 0.000 0.506 115 K N -0.278 120.137 120.400 0.024 0.000 2.168 115 K HA 0.496 4.816 4.320 0.000 0.000 0.239 115 K C -0.029 176.711 176.600 0.233 0.000 0.999 115 K CA -0.279 56.078 56.287 0.116 0.000 0.900 115 K CB 1.156 33.696 32.500 0.066 0.000 1.111 115 K HN 0.807 nan 8.250 nan 0.000 0.452 116 T N -1.000 113.691 114.554 0.228 0.000 2.832 116 T HA 0.224 4.574 4.350 0.000 0.000 0.296 116 T C -0.159 174.684 174.700 0.238 0.000 0.968 116 T CA -0.512 61.761 62.100 0.287 0.000 1.107 116 T CB 0.615 69.613 68.868 0.216 0.000 0.916 116 T HN 0.358 nan 8.240 nan 0.000 0.517 117 T N 6.343 121.078 114.554 0.302 0.000 2.815 117 T HA 0.464 4.814 4.350 0.000 0.000 0.289 117 T C -2.579 172.265 174.700 0.239 0.000 1.000 117 T CA -1.205 61.025 62.100 0.217 0.000 0.958 117 T CB 1.477 70.450 68.868 0.175 0.000 0.944 117 T HN 0.569 nan 8.240 nan 0.000 0.442 118 P HA 0.161 nan 4.420 nan 0.000 0.267 118 P C -2.623 174.652 177.300 -0.042 0.000 1.200 118 P CA -1.255 61.905 63.100 0.099 0.000 0.772 118 P CB -0.242 31.530 31.700 0.121 0.000 0.855 119 P HA 0.092 nan 4.420 nan 0.000 0.274 119 P C -0.389 176.820 177.300 -0.151 0.000 1.231 119 P CA -0.085 62.942 63.100 -0.121 0.000 0.790 119 P CB 0.555 32.089 31.700 -0.278 0.000 0.951 120 S N 1.052 116.635 115.700 -0.195 0.000 2.422 120 S HA 0.261 4.731 4.470 0.000 0.000 0.298 120 S C 0.026 174.238 174.600 -0.648 0.000 1.118 120 S CA -0.553 57.413 58.200 -0.392 0.000 1.083 120 S CB 0.054 63.019 63.200 -0.391 0.000 0.971 120 S HN 0.169 nan 8.310 nan 0.000 0.478 121 V N 6.048 125.670 119.914 -0.486 0.000 2.368 121 V HA 0.283 4.403 4.120 0.000 0.000 0.266 121 V C -0.979 174.912 176.094 -0.338 0.000 1.045 121 V CA -0.504 61.569 62.300 -0.377 0.000 0.899 121 V CB -0.210 31.481 31.823 -0.220 0.000 1.006 121 V HN 0.683 nan 8.190 nan 0.000 0.470 122 Y N 6.822 127.128 120.300 0.010 0.000 2.328 122 Y HA 0.446 4.996 4.550 0.000 0.000 0.337 122 Y C -1.897 174.023 175.900 0.034 0.000 1.008 122 Y CA -3.613 54.501 58.100 0.024 0.000 1.129 122 Y CB 1.183 39.662 38.460 0.032 0.000 1.185 122 Y HN 0.441 nan 8.280 nan 0.000 0.476 123 P HA 0.116 nan 4.420 nan 0.000 0.271 123 P C -0.829 176.558 177.300 0.145 0.000 1.220 123 P CA 0.176 63.368 63.100 0.153 0.000 0.768 123 P CB 1.040 32.824 31.700 0.141 0.000 0.848 124 L N 2.931 124.231 121.223 0.129 0.000 2.313 124 L HA 0.570 4.910 4.340 0.000 0.000 0.273 124 L C 0.536 177.424 176.870 0.030 0.000 1.028 124 L CA -0.714 54.179 54.840 0.087 0.000 0.871 124 L CB 1.219 43.333 42.059 0.091 0.000 1.242 124 L HN 0.346 nan 8.230 nan 0.000 0.434 125 A N 4.528 127.377 122.820 0.049 0.000 2.312 125 A HA 0.887 5.207 4.320 0.000 0.000 0.328 125 A C -1.737 175.889 177.584 0.070 0.000 1.158 125 A CA -1.094 50.973 52.037 0.051 0.000 0.821 125 A CB 0.326 19.441 19.000 0.190 0.000 1.170 125 A HN 0.570 nan 8.150 nan 0.000 0.490 135 M N 2.778 122.390 119.600 0.020 0.000 2.253 135 M HA 0.561 5.041 4.480 0.000 0.000 0.314 135 M C -0.971 175.338 176.300 0.014 0.000 1.019 135 M CA -0.340 54.969 55.300 0.014 0.000 0.932 135 M CB 1.637 34.238 32.600 0.001 0.000 1.606 135 M HN 0.273 nan 8.290 nan 0.000 0.430 136 V N 3.440 123.364 119.914 0.018 0.000 2.612 136 V HA 0.642 4.762 4.120 0.000 0.000 0.301 136 V C -0.354 175.692 176.094 -0.080 0.000 1.046 136 V CA 0.065 62.368 62.300 0.005 0.000 0.946 136 V CB 2.165 34.045 31.823 0.095 0.000 1.003 136 V HN 0.937 nan 8.190 nan 0.000 0.459 137 T N 7.543 122.035 114.554 -0.102 0.000 2.807 137 T HA 0.630 4.980 4.350 0.000 0.000 0.279 137 T C -0.443 174.121 174.700 -0.227 0.000 0.993 137 T CA -0.205 61.801 62.100 -0.156 0.000 0.970 137 T CB 1.105 69.924 68.868 -0.081 0.000 0.950 137 T HN 0.525 nan 8.240 nan 0.000 0.441 138 L N 1.441 122.459 121.223 -0.343 0.000 2.260 138 L HA 0.990 5.330 4.340 0.000 0.000 0.265 138 L C 0.641 177.390 176.870 -0.202 0.000 1.015 138 L CA -1.004 53.615 54.840 -0.369 0.000 0.826 138 L CB 1.981 43.673 42.059 -0.612 0.000 1.373 138 L HN 0.819 nan 8.230 nan 0.000 0.450 139 G N -1.046 107.767 108.800 0.023 0.000 2.608 139 G HA2 0.556 4.516 3.960 0.000 0.000 0.291 139 G HA3 0.556 4.516 3.960 0.000 0.000 0.291 139 G C -2.295 172.857 174.900 0.420 0.000 1.425 139 G CA -0.311 44.958 45.100 0.282 0.000 0.787 139 G HN 0.576 nan 8.290 nan 0.000 0.484 140 c N -0.376 118.445 118.600 0.368 0.000 2.686 140 c HA 0.686 5.256 4.570 0.000 0.000 0.318 140 c C -0.723 173.448 174.090 0.136 0.000 1.160 140 c CA -0.578 55.846 56.329 0.159 0.000 1.396 140 c CB 0.924 43.394 42.510 -0.066 0.000 1.924 140 c HN 0.791 nan 8.230 nan 0.000 0.471 141 L N 4.368 125.663 121.223 0.120 0.000 2.280 141 L HA 0.668 5.008 4.340 0.000 0.000 0.287 141 L C -0.552 176.335 176.870 0.028 0.000 1.023 141 L CA 0.111 55.026 54.840 0.125 0.000 0.819 141 L CB 1.308 43.493 42.059 0.210 0.000 1.212 141 L HN 0.514 nan 8.230 nan 0.000 0.420 142 V N 5.803 125.735 119.914 0.030 0.000 2.270 142 V HA 0.359 4.479 4.120 0.000 0.000 0.263 142 V C 0.166 176.326 176.094 0.109 0.000 1.066 142 V CA -0.554 61.728 62.300 -0.030 0.000 0.857 142 V CB 0.402 32.178 31.823 -0.078 0.000 1.099 142 V HN 0.709 nan 8.190 nan 0.000 0.476 143 K N 3.106 123.530 120.400 0.039 0.000 2.182 143 K HA 0.625 4.946 4.320 0.000 0.000 0.262 143 K C 0.732 177.412 176.600 0.134 0.000 0.957 143 K CA 0.100 56.463 56.287 0.126 0.000 0.842 143 K CB 1.509 34.106 32.500 0.163 0.000 1.099 143 K HN 0.813 nan 8.250 nan 0.000 0.438 144 G N 3.690 112.575 108.800 0.142 0.000 2.370 144 G HA2 -0.268 3.692 3.960 0.000 0.000 0.295 144 G HA3 -0.268 3.692 3.960 0.000 0.000 0.295 144 G C -0.784 174.194 174.900 0.129 0.000 1.045 144 G CA 0.923 46.075 45.100 0.088 0.000 1.199 144 G HN 0.623 nan 8.290 nan 0.000 0.513 145 Y N -1.641 118.696 120.300 0.062 0.000 2.621 145 Y HA 0.897 5.447 4.550 -0.000 0.000 0.334 145 Y C -0.481 175.593 175.900 0.291 0.000 1.074 145 Y CA -3.372 54.742 58.100 0.022 0.000 1.149 145 Y CB 1.484 39.759 38.460 -0.309 0.000 1.302 145 Y HN 0.408 nan 8.280 nan 0.000 0.501 146 F N 2.874 122.976 119.950 0.253 0.000 2.622 146 F HA 0.610 5.137 4.527 0.000 0.000 0.318 146 F C -3.010 173.044 175.800 0.423 0.000 1.135 146 F CA -2.007 56.176 58.000 0.306 0.000 1.015 146 F CB 2.410 41.495 39.000 0.142 0.000 1.275 146 F HN 0.471 nan 8.300 nan 0.000 0.457 147 P HA 0.258 nan 4.420 nan 0.000 0.314 147 P C -0.979 176.301 177.300 -0.033 0.000 1.306 147 P CA -0.343 62.396 63.100 -0.603 0.000 0.782 147 P CB 1.267 32.503 31.700 -0.773 0.000 1.337 148 E N 0.438 120.479 120.200 -0.265 0.000 2.418 148 E HA 0.149 4.499 4.350 0.000 0.000 0.261 148 E C -1.701 174.856 176.600 -0.072 0.000 1.070 148 E CA -0.826 55.468 56.400 -0.177 0.000 0.931 148 E CB -0.301 29.174 29.700 -0.376 0.000 0.954 148 E HN 0.424 nan 8.360 nan 0.000 0.439 149 P HA 0.347 nan 4.420 nan 0.000 0.289 149 P C -0.758 176.546 177.300 0.006 0.000 1.300 149 P CA -0.566 62.519 63.100 -0.024 0.000 0.828 149 P CB 1.305 32.975 31.700 -0.051 0.000 1.235 150 V N -0.275 119.588 119.914 -0.085 0.000 2.876 150 V HA 0.525 4.645 4.120 0.000 0.000 0.312 150 V C -0.394 175.620 176.094 -0.133 0.000 1.085 150 V CA -0.352 61.834 62.300 -0.191 0.000 0.945 150 V CB 2.342 33.842 31.823 -0.537 0.000 1.017 150 V HN 0.867 nan 8.190 nan 0.000 0.428 151 T N 1.548 116.026 114.554 -0.127 0.000 2.841 151 T HA 0.770 5.120 4.350 0.000 0.000 0.285 151 T C -0.976 173.645 174.700 -0.132 0.000 0.991 151 T CA -0.676 61.360 62.100 -0.106 0.000 0.966 151 T CB 1.496 70.316 68.868 -0.080 0.000 0.962 151 T HN 0.343 nan 8.240 nan 0.000 0.438 152 V N 3.851 123.688 119.914 -0.129 0.000 2.417 152 V HA 0.731 4.851 4.120 0.000 0.000 0.291 152 V C 0.663 176.656 176.094 -0.167 0.000 1.024 152 V CA -0.637 61.551 62.300 -0.187 0.000 0.861 152 V CB 1.329 33.046 31.823 -0.176 0.000 0.985 152 V HN 1.235 nan 8.190 nan 0.000 0.436 153 T N 0.302 114.720 114.554 -0.227 0.000 2.926 153 T HA 0.737 5.087 4.350 0.000 0.000 0.289 153 T C -1.285 173.244 174.700 -0.285 0.000 1.054 153 T CA -0.765 61.252 62.100 -0.139 0.000 1.015 153 T CB 1.859 70.686 68.868 -0.068 0.000 1.167 153 T HN 0.481 nan 8.240 nan 0.000 0.526 154 W N 0.690 121.968 121.300 -0.038 0.000 2.683 154 W HA 0.517 5.178 4.660 0.002 0.000 0.329 154 W C -0.110 176.394 176.519 -0.024 0.000 1.037 154 W CA -0.469 56.856 57.345 -0.033 0.000 1.232 154 W CB 1.129 30.562 29.460 -0.044 0.000 1.390 154 W HN 0.803 nan 8.180 nan 0.000 0.465 155 N N 1.900 120.727 118.700 0.212 0.000 2.727 155 N HA -0.240 4.500 4.740 0.000 0.000 0.249 155 N C 0.110 175.664 175.510 0.074 0.000 1.048 155 N CA 1.757 54.885 53.050 0.130 0.000 0.714 155 N CB -1.591 36.981 38.487 0.141 0.000 0.959 155 N HN 0.495 nan 8.380 nan 0.000 0.544 156 S N -2.761 112.962 115.700 0.039 0.000 3.641 156 S HA -0.107 4.363 4.470 0.000 0.000 0.346 156 S C 1.283 175.895 174.600 0.021 0.000 1.074 156 S CA 1.675 59.883 58.200 0.014 0.000 1.026 156 S CB -1.603 61.604 63.200 0.012 0.000 0.908 156 S HN 1.646 nan 8.310 nan 0.000 0.479 157 G N -0.846 107.977 108.800 0.037 0.000 2.176 157 G HA2 -0.320 3.640 3.960 0.000 0.000 0.253 157 G HA3 -0.320 3.640 3.960 0.000 0.000 0.253 157 G C 0.748 175.671 174.900 0.038 0.000 0.979 157 G CA 0.644 45.765 45.100 0.034 0.000 0.641 157 G HN 0.822 nan 8.290 nan 0.000 0.530 158 S N -0.558 115.172 115.700 0.050 0.000 2.470 158 S HA 0.340 4.810 4.470 0.000 0.000 0.225 158 S C 1.032 175.655 174.600 0.037 0.000 1.006 158 S CA 0.414 58.638 58.200 0.040 0.000 0.934 158 S CB 0.078 63.303 63.200 0.042 0.000 0.778 158 S HN 0.474 nan 8.310 nan 0.000 0.517 159 L N 0.315 121.575 121.223 0.062 0.000 2.325 159 L HA 0.514 4.854 4.340 0.000 0.000 0.278 159 L C 0.800 177.684 176.870 0.022 0.000 1.023 159 L CA -0.246 54.608 54.840 0.023 0.000 0.811 159 L CB 1.864 43.930 42.059 0.012 0.000 1.249 159 L HN 0.073 nan 8.230 nan 0.000 0.431 160 S N -0.627 115.050 115.700 -0.037 0.000 3.798 160 S HA -0.075 4.395 4.470 0.000 0.000 0.227 160 S C 1.525 176.061 174.600 -0.108 0.000 1.126 160 S CA 0.540 58.714 58.200 -0.044 0.000 1.030 160 S CB -0.335 62.850 63.200 -0.025 0.000 1.189 160 S HN 0.705 nan 8.310 nan 0.000 0.464 161 S N 0.947 116.583 115.700 -0.106 0.000 2.423 161 S HA 0.161 4.631 4.470 0.000 0.000 0.231 161 S C 1.681 176.165 174.600 -0.193 0.000 1.014 161 S CA 1.223 59.347 58.200 -0.127 0.000 0.965 161 S CB -0.775 62.377 63.200 -0.080 0.000 0.785 161 S HN 0.663 nan 8.310 nan 0.000 0.495 162 G N 0.810 109.489 108.800 -0.201 0.000 3.141 162 G HA2 0.422 4.382 3.960 0.000 0.000 0.218 162 G HA3 0.422 4.382 3.960 0.000 0.000 0.218 162 G C 0.051 174.735 174.900 -0.361 0.000 1.170 162 G CA -0.237 44.722 45.100 -0.236 0.000 0.769 162 G HN 0.394 nan 8.290 nan 0.000 0.546 163 V N 0.540 120.215 119.914 -0.399 0.000 2.539 163 V HA 0.442 4.562 4.120 0.000 0.000 0.292 163 V C -0.697 175.084 176.094 -0.522 0.000 1.045 163 V CA -0.695 61.398 62.300 -0.346 0.000 0.945 163 V CB 1.198 32.947 31.823 -0.123 0.000 0.993 163 V HN 0.403 nan 8.190 nan 0.000 0.464 164 H N 0.996 120.010 119.070 -0.093 0.000 3.172 164 H HA 0.434 4.991 4.556 0.001 0.000 0.322 164 H C -0.418 174.676 175.328 -0.389 0.000 1.003 164 H CA -0.341 55.551 56.048 -0.259 0.000 1.466 164 H CB 1.420 31.050 29.762 -0.220 0.000 1.673 164 H HN 0.623 nan 8.280 nan 0.000 0.512 165 T N 3.670 118.048 114.554 -0.293 0.000 2.829 165 T HA 0.313 4.663 4.350 0.000 0.000 0.282 165 T C -0.317 174.109 174.700 -0.456 0.000 0.990 165 T CA -0.508 61.469 62.100 -0.205 0.000 1.028 165 T CB 0.414 69.259 68.868 -0.038 0.000 0.951 165 T HN 0.212 nan 8.240 nan 0.000 0.460 166 F N 3.426 123.432 119.950 0.094 0.000 2.408 166 F HA 0.381 4.908 4.527 -0.000 0.000 0.344 166 F C -1.863 173.978 175.800 0.070 0.000 1.112 166 F CA -2.644 55.403 58.000 0.078 0.000 1.096 166 F CB 0.513 39.561 39.000 0.079 0.000 1.129 166 F HN 0.319 nan 8.300 nan 0.000 0.486 167 P HA -0.007 nan 4.420 nan 0.000 0.258 167 P C -0.564 176.838 177.300 0.171 0.000 1.172 167 P CA 0.117 63.297 63.100 0.133 0.000 0.762 167 P CB 0.268 32.031 31.700 0.106 0.000 0.764 168 A N 3.724 126.635 122.820 0.151 0.000 2.520 168 A HA 0.265 4.585 4.320 0.000 0.000 0.235 168 A C -0.006 177.714 177.584 0.226 0.000 1.065 168 A CA 0.173 52.330 52.037 0.200 0.000 0.764 168 A CB 0.132 19.225 19.000 0.154 0.000 1.002 168 A HN 0.394 nan 8.150 nan 0.000 0.502 169 V N 3.273 123.332 119.914 0.241 0.000 2.531 169 V HA 0.307 4.427 4.120 0.000 0.000 0.301 169 V C -0.452 175.729 176.094 0.144 0.000 1.034 169 V CA -0.541 61.870 62.300 0.184 0.000 0.865 169 V CB 1.501 33.388 31.823 0.108 0.000 0.995 169 V HN 0.824 nan 8.190 nan 0.000 0.424 170 L N 5.463 126.716 121.223 0.051 0.000 2.278 170 L HA 0.488 4.828 4.340 0.000 0.000 0.287 170 L C -0.133 176.653 176.870 -0.140 0.000 1.072 170 L CA 0.826 55.517 54.840 -0.249 0.000 0.819 170 L CB 0.617 42.437 42.059 -0.399 0.000 1.176 170 L HN 0.740 nan 8.230 nan 0.000 0.435 171 Q N 3.127 122.842 119.800 -0.140 0.000 2.304 171 Q HA 0.412 4.752 4.340 0.000 0.000 0.270 171 Q C -0.135 175.799 176.000 -0.110 0.000 1.035 171 Q CA -0.673 55.076 55.803 -0.091 0.000 0.781 171 Q CB 1.954 30.665 28.738 -0.045 0.000 1.261 171 Q HN 0.700 nan 8.270 nan 0.000 0.444 172 S N 3.386 119.025 115.700 -0.102 0.000 3.524 172 S HA -0.187 4.283 4.470 0.000 0.000 0.377 172 S C -0.284 174.229 174.600 -0.144 0.000 0.949 172 S CA 1.118 59.256 58.200 -0.103 0.000 1.264 172 S CB -1.161 61.997 63.200 -0.070 0.000 0.918 172 S HN 1.006 nan 8.310 nan 0.000 0.517 173 D N -1.758 118.524 120.400 -0.197 0.000 3.077 173 D HA -0.214 4.427 4.640 0.000 0.000 0.217 173 D C -0.026 176.073 176.300 -0.335 0.000 1.162 173 D CA 1.527 55.350 54.000 -0.295 0.000 0.943 173 D CB -1.023 39.600 40.800 -0.296 0.000 1.122 173 D HN 0.575 nan 8.370 nan 0.000 0.413 174 L N -0.625 120.443 121.223 -0.258 0.000 2.371 174 L HA 0.507 4.847 4.340 0.000 0.000 0.262 174 L C -0.436 176.245 176.870 -0.314 0.000 1.006 174 L CA -1.055 53.671 54.840 -0.190 0.000 0.818 174 L CB 1.579 43.585 42.059 -0.087 0.000 1.354 174 L HN -0.233 nan 8.230 nan 0.000 0.415 175 Y N -0.180 119.937 120.300 -0.305 0.000 2.387 175 Y HA 0.583 5.133 4.550 -0.000 0.000 0.330 175 Y C 0.103 175.764 175.900 -0.400 0.000 1.133 175 Y CA -0.470 57.327 58.100 -0.504 0.000 1.152 175 Y CB 2.254 40.078 38.460 -1.061 0.000 1.215 175 Y HN 0.340 nan 8.280 nan 0.000 0.466 176 T N 4.703 119.314 114.554 0.094 0.000 2.991 176 T HA 0.604 4.954 4.350 0.000 0.000 0.303 176 T C -1.426 173.427 174.700 0.255 0.000 1.015 176 T CA -0.690 61.535 62.100 0.207 0.000 1.007 176 T CB 0.801 69.747 68.868 0.130 0.000 1.034 176 T HN 0.484 nan 8.240 nan 0.000 0.446 177 L N 0.822 122.231 121.223 0.309 0.000 2.350 177 L HA 1.045 5.385 4.340 0.000 0.000 0.260 177 L C -0.247 176.750 176.870 0.213 0.000 1.015 177 L CA -0.792 54.201 54.840 0.255 0.000 0.821 177 L CB 2.014 44.224 42.059 0.252 0.000 1.370 177 L HN 0.617 nan 8.230 nan 0.000 0.416 178 S N -0.082 115.774 115.700 0.261 0.000 2.634 178 S HA 0.898 5.368 4.470 0.000 0.000 0.296 178 S C -0.582 174.277 174.600 0.432 0.000 1.104 178 S CA -0.538 57.820 58.200 0.263 0.000 0.920 178 S CB 1.512 64.811 63.200 0.164 0.000 1.111 178 S HN 1.053 nan 8.310 nan 0.000 0.493 179 S N 0.721 116.660 115.700 0.398 0.000 2.575 179 S HA 0.716 5.187 4.470 0.000 0.000 0.278 179 S C -0.925 174.005 174.600 0.550 0.000 1.139 179 S CA -0.511 57.977 58.200 0.480 0.000 0.954 179 S CB 1.129 64.563 63.200 0.390 0.000 1.054 179 S HN 1.303 nan 8.310 nan 0.000 0.483 180 S N 3.008 118.972 115.700 0.440 0.000 2.503 180 S HA 0.820 5.290 4.470 0.000 0.000 0.301 180 S C -0.737 173.766 174.600 -0.161 0.000 1.087 180 S CA -0.709 57.599 58.200 0.180 0.000 1.042 180 S CB 1.550 64.882 63.200 0.220 0.000 1.043 180 S HN 0.869 nan 8.310 nan 0.000 0.489 181 V N 2.247 121.789 119.914 -0.620 0.000 2.680 181 V HA 0.730 4.850 4.120 0.000 0.000 0.309 181 V C -0.869 174.948 176.094 -0.461 0.000 1.052 181 V CA -0.244 61.599 62.300 -0.762 0.000 0.908 181 V CB 2.289 33.211 31.823 -1.501 0.000 1.001 181 V HN 1.121 nan 8.190 nan 0.000 0.431 182 T N 6.234 120.612 114.554 -0.295 0.000 2.842 182 T HA 0.535 4.885 4.350 0.000 0.000 0.308 182 T C -0.381 174.224 174.700 -0.158 0.000 1.041 182 T CA -0.309 61.682 62.100 -0.181 0.000 0.964 182 T CB 0.953 69.775 68.868 -0.078 0.000 0.972 182 T HN 0.884 nan 8.240 nan 0.000 0.460 183 V N 1.453 121.278 119.914 -0.147 0.000 2.975 183 V HA 0.812 4.932 4.120 0.000 0.000 0.318 183 V C -2.637 173.444 176.094 -0.021 0.000 1.077 183 V CA -3.245 59.007 62.300 -0.080 0.000 1.000 183 V CB 1.261 33.044 31.823 -0.067 0.000 1.066 183 V HN 0.439 nan 8.190 nan 0.000 0.452 184 P HA 0.177 nan 4.420 nan 0.000 0.269 184 P C 0.623 177.961 177.300 0.064 0.000 1.209 184 P CA 0.137 63.253 63.100 0.027 0.000 0.776 184 P CB 1.118 32.830 31.700 0.021 0.000 0.876 185 S N 1.417 117.157 115.700 0.067 0.000 2.419 185 S HA -0.151 4.320 4.470 0.000 0.000 0.235 185 S C 1.985 176.636 174.600 0.085 0.000 1.019 185 S CA 1.595 59.855 58.200 0.100 0.000 0.982 185 S CB -0.732 62.512 63.200 0.074 0.000 0.789 185 S HN 0.677 nan 8.310 nan 0.000 0.490 186 S N 1.225 116.958 115.700 0.056 0.000 2.440 186 S HA -0.144 4.326 4.470 0.000 0.000 0.238 186 S C 1.844 176.471 174.600 0.046 0.000 1.010 186 S CA 1.813 60.036 58.200 0.038 0.000 0.972 186 S CB -0.390 62.827 63.200 0.027 0.000 0.774 186 S HN 0.797 nan 8.310 nan 0.000 0.501 187 T N -4.283 110.320 114.554 0.081 0.000 2.985 187 T HA 0.246 4.597 4.350 0.000 0.000 0.254 187 T C -0.240 174.559 174.700 0.166 0.000 1.021 187 T CA -0.517 61.641 62.100 0.096 0.000 0.957 187 T CB -0.091 68.829 68.868 0.087 0.000 1.047 187 T HN 0.464 nan 8.240 nan 0.000 0.511 188 W N 2.905 124.203 121.300 -0.003 0.000 2.839 188 W HA 0.563 5.222 4.660 -0.001 0.000 0.334 188 W C -2.478 174.043 176.519 0.004 0.000 1.064 188 W CA -2.261 55.086 57.345 0.003 0.000 1.236 188 W CB 2.223 31.681 29.460 -0.002 0.000 1.405 188 W HN -0.222 nan 8.180 nan 0.000 0.478 189 P HA -0.039 nan 4.420 nan 0.000 0.253 189 P C 1.090 178.134 177.300 -0.426 0.000 1.260 189 P CA 0.901 63.337 63.100 -1.107 0.000 0.800 189 P CB 0.244 31.208 31.700 -1.227 0.000 1.162 190 S N -0.415 115.161 115.700 -0.208 0.000 2.370 190 S HA -0.140 4.330 4.470 0.000 0.000 0.226 190 S C 0.772 175.343 174.600 -0.049 0.000 1.033 190 S CA 0.819 58.957 58.200 -0.103 0.000 1.011 190 S CB -0.712 62.456 63.200 -0.053 0.000 0.852 190 S HN 0.272 nan 8.310 nan 0.000 0.457 191 E N 0.699 120.901 120.200 0.003 0.000 2.212 191 E HA 0.504 4.854 4.350 0.000 0.000 0.270 191 E C -0.916 175.769 176.600 0.143 0.000 0.956 191 E CA -0.545 55.893 56.400 0.063 0.000 0.825 191 E CB 1.444 31.193 29.700 0.081 0.000 1.167 191 E HN 0.042 nan 8.360 nan 0.000 0.400 192 T N 1.135 115.778 114.554 0.148 0.000 2.884 192 T HA 0.304 4.654 4.350 0.000 0.000 0.298 192 T C -0.491 174.367 174.700 0.263 0.000 0.998 192 T CA -0.419 61.811 62.100 0.216 0.000 1.124 192 T CB 0.484 69.436 68.868 0.139 0.000 0.931 192 T HN 0.083 nan 8.240 nan 0.000 0.531 193 V N 3.765 123.882 119.914 0.339 0.000 2.531 193 V HA 0.527 4.648 4.120 0.000 0.000 0.301 193 V C -0.020 176.246 176.094 0.287 0.000 1.034 193 V CA -0.715 61.743 62.300 0.262 0.000 0.865 193 V CB 2.070 33.948 31.823 0.091 0.000 0.995 193 V HN 0.994 nan 8.190 nan 0.000 0.424 194 T N 3.544 118.265 114.554 0.279 0.000 2.881 194 T HA 0.406 4.756 4.350 0.000 0.000 0.290 194 T C -0.284 174.418 174.700 0.003 0.000 1.000 194 T CA -0.446 61.742 62.100 0.145 0.000 0.978 194 T CB 1.275 70.190 68.868 0.078 0.000 0.997 194 T HN 0.966 nan 8.240 nan 0.000 0.443 195 c N 2.918 121.298 118.600 -0.367 0.000 2.365 195 c HA 0.796 5.366 4.570 0.000 0.000 0.351 195 c C -0.182 173.628 174.090 -0.466 0.000 1.240 195 c CA -1.045 54.748 56.329 -0.893 0.000 2.062 195 c CB -0.698 40.895 42.510 -1.530 0.000 2.387 195 c HN 0.904 nan 8.230 nan 0.000 0.537 196 N N 1.429 119.877 118.700 -0.418 0.000 2.407 196 N HA 0.630 5.370 4.740 0.000 0.000 0.277 196 N C -1.302 174.053 175.510 -0.258 0.000 0.995 196 N CA -0.513 52.388 53.050 -0.248 0.000 0.903 196 N CB 1.969 40.358 38.487 -0.162 0.000 1.218 196 N HN 0.648 nan 8.380 nan 0.000 0.487 197 V N 0.974 120.759 119.914 -0.215 0.000 2.487 197 V HA 0.826 4.946 4.120 0.000 0.000 0.298 197 V C -0.380 175.625 176.094 -0.149 0.000 1.028 197 V CA -0.845 61.332 62.300 -0.205 0.000 0.860 197 V CB 1.348 33.034 31.823 -0.229 0.000 0.991 197 V HN 0.795 nan 8.190 nan 0.000 0.427 198 A N 3.062 125.804 122.820 -0.131 0.000 2.342 198 A HA 0.713 5.033 4.320 0.000 0.000 0.323 198 A C -0.635 176.914 177.584 -0.058 0.000 1.125 198 A CA -0.500 51.486 52.037 -0.084 0.000 0.785 198 A CB 0.789 19.743 19.000 -0.076 0.000 1.221 198 A HN 1.000 nan 8.150 nan 0.000 0.463 199 H N 5.397 124.377 119.070 -0.150 0.000 2.791 199 H HA 0.269 4.825 4.556 0.000 0.000 0.272 199 H C -2.058 173.221 175.328 -0.083 0.000 1.188 199 H CA -1.998 53.958 56.048 -0.153 0.000 1.436 199 H CB 1.801 31.465 29.762 -0.163 0.000 1.467 199 H HN 0.486 nan 8.280 nan 0.000 0.500 200 P HA -0.163 nan 4.420 nan 0.000 0.215 200 P C 1.260 178.416 177.300 -0.240 0.000 1.153 200 P CA 1.385 64.380 63.100 -0.176 0.000 0.853 200 P CB 0.210 31.839 31.700 -0.118 0.000 0.788 201 A N 0.343 122.913 122.820 -0.416 0.000 2.121 201 A HA -0.069 4.251 4.320 0.000 0.000 0.218 201 A C 2.105 179.535 177.584 -0.256 0.000 1.154 201 A CA 1.802 53.645 52.037 -0.323 0.000 0.679 201 A CB -1.042 17.767 19.000 -0.318 0.000 0.795 201 A HN 0.425 nan 8.150 nan 0.000 0.458 202 S N -2.676 112.839 115.700 -0.308 0.000 2.629 202 S HA 0.271 4.742 4.470 0.000 0.000 0.236 202 S C 0.497 175.084 174.600 -0.023 0.000 1.010 202 S CA 0.729 58.901 58.200 -0.047 0.000 0.981 202 S CB -0.288 63.008 63.200 0.160 0.000 0.919 202 S HN 0.630 nan 8.310 nan 0.000 0.514 203 S N 1.763 117.423 115.700 -0.066 0.000 3.614 203 S HA -0.132 4.338 4.470 0.000 0.000 0.360 203 S C 0.307 174.899 174.600 -0.014 0.000 1.023 203 S CA 1.030 59.207 58.200 -0.038 0.000 1.114 203 S CB -2.442 60.744 63.200 -0.024 0.000 0.907 203 S HN 1.120 nan 8.310 nan 0.000 0.470 204 T N -1.081 113.473 114.554 -0.000 0.000 2.855 204 T HA 0.713 5.063 4.350 0.000 0.000 0.281 204 T C -0.681 174.009 174.700 -0.015 0.000 1.007 204 T CA -0.893 61.210 62.100 0.005 0.000 1.009 204 T CB 2.000 70.887 68.868 0.031 0.000 0.983 204 T HN 0.215 nan 8.240 nan 0.000 0.455 205 K N 2.061 122.443 120.400 -0.029 0.000 2.579 205 K HA 0.596 4.917 4.320 0.000 0.000 0.250 205 K C -1.542 175.027 176.600 -0.052 0.000 0.952 205 K CA -0.735 55.523 56.287 -0.047 0.000 0.857 205 K CB 2.312 34.787 32.500 -0.041 0.000 1.123 205 K HN 0.449 nan 8.250 nan 0.000 0.433 206 V N 3.093 122.963 119.914 -0.075 0.000 2.540 206 V HA 0.317 4.437 4.120 0.000 0.000 0.302 206 V C -0.824 175.210 176.094 -0.100 0.000 1.035 206 V CA -0.833 61.420 62.300 -0.079 0.000 0.873 206 V CB 1.931 33.700 31.823 -0.090 0.000 0.992 206 V HN 0.680 nan 8.190 nan 0.000 0.428 207 D N 4.402 124.756 120.400 -0.077 0.000 2.256 207 D HA 0.546 5.186 4.640 0.000 0.000 0.246 207 D C -0.559 175.704 176.300 -0.061 0.000 1.042 207 D CA -0.584 53.367 54.000 -0.082 0.000 0.841 207 D CB 2.113 42.883 40.800 -0.050 0.000 1.223 207 D HN 0.245 nan 8.370 nan 0.000 0.470 208 K N 1.530 121.887 120.400 -0.071 0.000 2.578 208 K HA 0.227 4.547 4.320 0.000 0.000 0.250 208 K C -0.360 176.256 176.600 0.027 0.000 0.955 208 K CA -0.636 55.641 56.287 -0.017 0.000 0.825 208 K CB 2.852 35.341 32.500 -0.019 0.000 1.151 208 K HN 0.295 nan 8.250 nan 0.000 0.432 209 K N 4.065 124.507 120.400 0.071 0.000 2.322 209 K HA 0.198 4.518 4.320 0.000 0.000 0.283 209 K C -0.086 176.619 176.600 0.175 0.000 1.042 209 K CA -0.487 55.879 56.287 0.131 0.000 0.958 209 K CB 0.535 33.110 32.500 0.124 0.000 0.984 209 K HN 0.398 nan 8.250 nan 0.000 0.473 210 I N 3.847 124.561 120.570 0.241 0.000 2.322 210 I HA 0.134 4.304 4.170 0.000 0.000 0.292 210 I C 0.902 177.325 176.117 0.510 0.000 1.060 210 I CA 0.170 61.637 61.300 0.278 0.000 1.309 210 I CB -0.124 37.943 38.000 0.111 0.000 1.415 210 I HN 0.758 nan 8.210 nan 0.000 0.492 211 E N 0.000 120.439 120.200 0.398 0.000 2.725 211 E HA 0.000 4.350 4.350 0.000 0.000 0.291 211 E CA 0.000 56.602 56.400 0.336 0.000 0.976 211 E CB 0.000 29.804 29.700 0.174 0.000 0.812 211 E HN 0.000 nan 8.360 nan 0.000 0.440