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 1keg_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGTV LARPGASVKM ScKASGYSFT SFWMHWVKQR PGQGLEWIGT DATA SEQUENCE IPGNSDTSYN QKFKGKAKLT AVTSASTAYM ELTNEDSAVY YcTRRSGYKL DATA SEQUENCE DYWGQGTSVT VSSAKTTAPS VYPLAPVCXX XXXXGSSVTL GcLVKGYFPE DATA SEQUENCE PVTLXTWXXX XNSGSLSSGX VHTFPAVLQS XXDLYTLSSS VTVTSSXTWP DATA SEQUENCE XSQSITXcNV AHPASSTKVD KKIXXEPR 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.511 176.600 -0.148 0.000 1.382 1 E CA 0.000 56.359 56.400 -0.068 0.000 0.976 1 E CB 0.000 29.682 29.700 -0.030 0.000 0.812 2 V N 3.065 122.761 119.914 -0.362 0.000 2.530 2 V HA 0.181 4.300 4.120 -0.001 0.000 0.282 2 V C 0.131 175.975 176.094 -0.418 0.000 1.048 2 V CA 0.213 62.208 62.300 -0.508 0.000 0.997 2 V CB 1.090 32.242 31.823 -1.118 0.000 0.987 2 V HN 0.558 nan 8.190 nan 0.000 0.477 3 Q N 4.733 124.435 119.800 -0.164 0.000 2.397 3 Q HA 0.677 5.017 4.340 -0.001 0.000 0.275 3 Q C -1.424 174.576 176.000 -0.001 0.000 1.090 3 Q CA -0.753 55.011 55.803 -0.064 0.000 0.809 3 Q CB 3.010 31.729 28.738 -0.032 0.000 1.362 3 Q HN 0.595 nan 8.270 nan 0.000 0.431 4 L N 2.497 123.737 121.223 0.028 0.000 2.401 4 L HA 0.357 4.697 4.340 -0.001 0.000 0.263 4 L C -0.855 176.034 176.870 0.031 0.000 1.004 4 L CA -0.644 54.217 54.840 0.036 0.000 0.881 4 L CB 1.629 43.714 42.059 0.044 0.000 1.219 4 L HN 0.496 nan 8.230 nan 0.000 0.441 5 Q N 3.012 122.815 119.800 0.005 0.000 2.322 5 Q HA 0.299 4.639 4.340 -0.001 0.000 0.256 5 Q C -0.720 175.285 176.000 0.008 0.000 0.960 5 Q CA 0.050 55.859 55.803 0.010 0.000 0.934 5 Q CB 1.053 29.787 28.738 -0.007 0.000 1.200 5 Q HN 0.466 nan 8.270 nan 0.000 0.435 6 Q N 1.354 121.176 119.800 0.036 0.000 2.212 6 Q HA 0.464 4.803 4.340 -0.001 0.000 0.238 6 Q C -0.250 175.778 176.000 0.048 0.000 0.955 6 Q CA -0.658 55.177 55.803 0.053 0.000 0.906 6 Q CB 1.403 30.193 28.738 0.086 0.000 1.215 6 Q HN 0.857 nan 8.270 nan 0.000 0.478 7 S N -0.303 115.432 115.700 0.060 0.000 2.600 7 S HA 0.445 4.915 4.470 -0.001 0.000 0.265 7 S C 0.478 175.108 174.600 0.050 0.000 1.325 7 S CA -0.590 57.640 58.200 0.050 0.000 1.002 7 S CB 0.738 63.972 63.200 0.056 0.000 0.921 7 S HN 0.702 nan 8.310 nan 0.000 0.554 8 G N 0.227 109.050 108.800 0.039 0.000 2.651 8 G HA2 0.421 4.381 3.960 -0.001 0.000 0.260 8 G HA3 0.421 4.381 3.960 -0.001 0.000 0.260 8 G C -0.193 174.730 174.900 0.038 0.000 1.216 8 G CA -0.741 44.380 45.100 0.034 0.000 0.913 8 G HN 0.819 nan 8.290 nan 0.000 0.535 9 T N -0.181 114.392 114.554 0.031 0.000 2.933 9 T HA 0.265 4.615 4.350 -0.001 0.000 0.306 9 T C 0.315 175.038 174.700 0.038 0.000 1.045 9 T CA 0.114 62.235 62.100 0.034 0.000 1.143 9 T CB 0.638 69.517 68.868 0.018 0.000 1.003 9 T HN 0.359 nan 8.240 nan 0.000 0.540 10 V N 4.630 124.575 119.914 0.052 0.000 2.604 10 V HA 0.499 4.618 4.120 -0.001 0.000 0.305 10 V C -0.101 176.034 176.094 0.068 0.000 1.043 10 V CA -0.948 61.384 62.300 0.053 0.000 0.888 10 V CB 1.942 33.795 31.823 0.049 0.000 0.995 10 V HN 0.739 nan 8.190 nan 0.000 0.429 11 L N 3.954 125.220 121.223 0.071 0.000 2.319 11 L HA 0.868 5.207 4.340 -0.001 0.000 0.281 11 L C 0.049 176.981 176.870 0.103 0.000 1.005 11 L CA -0.199 54.704 54.840 0.105 0.000 0.828 11 L CB 1.316 43.441 42.059 0.112 0.000 1.227 11 L HN 0.894 nan 8.230 nan 0.000 0.415 12 A N 5.309 128.195 122.820 0.110 0.000 2.387 12 A HA 0.890 5.210 4.320 -0.001 0.000 0.303 12 A C -1.030 176.604 177.584 0.084 0.000 1.145 12 A CA -0.837 51.249 52.037 0.082 0.000 0.801 12 A CB 1.588 20.623 19.000 0.058 0.000 1.342 12 A HN 0.607 nan 8.150 nan 0.000 0.440 13 R N -0.060 120.471 120.500 0.053 0.000 2.598 13 R HA 0.511 4.851 4.340 -0.001 0.000 0.279 13 R C -2.892 173.423 176.300 0.025 0.000 0.984 13 R CA -2.410 53.711 56.100 0.034 0.000 0.999 13 R CB -0.025 30.287 30.300 0.018 0.000 1.114 13 R HN 0.384 nan 8.270 nan 0.000 0.493 14 P HA 0.045 nan 4.420 nan 0.000 0.265 14 P C 0.727 178.031 177.300 0.006 0.000 1.193 14 P CA 0.998 64.105 63.100 0.012 0.000 0.765 14 P CB 0.475 32.175 31.700 0.000 0.000 0.823 15 G N 1.449 110.253 108.800 0.008 0.000 2.284 15 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.247 15 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.247 15 G C 0.608 175.507 174.900 -0.002 0.000 1.012 15 G CA 0.166 45.267 45.100 0.001 0.000 0.618 15 G HN 0.837 nan 8.290 nan 0.000 0.521 16 A N -0.221 122.601 122.820 0.002 0.000 2.256 16 A HA 0.810 5.130 4.320 -0.001 0.000 0.276 16 A C 0.712 178.291 177.584 -0.009 0.000 1.259 16 A CA 1.105 53.141 52.037 -0.002 0.000 0.813 16 A CB 0.467 19.469 19.000 0.005 0.000 1.200 16 A HN 1.192 nan 8.150 nan 0.000 0.506 17 S N -2.150 113.540 115.700 -0.017 0.000 2.548 17 S HA 0.577 5.046 4.470 -0.001 0.000 0.286 17 S C -1.250 173.329 174.600 -0.036 0.000 1.098 17 S CA -0.435 57.745 58.200 -0.033 0.000 0.930 17 S CB 1.684 64.859 63.200 -0.040 0.000 1.070 17 S HN 1.244 nan 8.310 nan 0.000 0.480 18 V N 2.944 122.822 119.914 -0.060 0.000 2.577 18 V HA 0.603 4.723 4.120 -0.001 0.000 0.303 18 V C -1.118 174.919 176.094 -0.094 0.000 1.042 18 V CA -0.612 61.649 62.300 -0.064 0.000 0.872 18 V CB 1.555 33.340 31.823 -0.064 0.000 0.998 18 V HN 0.831 nan 8.190 nan 0.000 0.423 19 K N 8.190 128.556 120.400 -0.058 0.000 2.316 19 K HA 0.643 4.963 4.320 -0.001 0.000 0.267 19 K C -0.422 176.183 176.600 0.009 0.000 1.025 19 K CA -0.653 55.608 56.287 -0.043 0.000 0.896 19 K CB 1.126 33.611 32.500 -0.025 0.000 1.124 19 K HN 0.874 nan 8.250 nan 0.000 0.451 20 M N 1.267 120.853 119.600 -0.023 0.000 2.578 20 M HA 0.472 4.952 4.480 -0.001 0.000 0.321 20 M C -0.454 175.914 176.300 0.112 0.000 1.182 20 M CA -0.680 54.642 55.300 0.037 0.000 0.965 20 M CB 1.847 34.444 32.600 -0.005 0.000 1.694 20 M HN 0.449 nan 8.290 nan 0.000 0.461 21 S N 1.091 116.850 115.700 0.099 0.000 2.664 21 S HA 0.767 5.236 4.470 -0.001 0.000 0.304 21 S C -0.871 173.758 174.600 0.048 0.000 1.099 21 S CA -0.746 57.411 58.200 -0.071 0.000 1.003 21 S CB 1.944 64.996 63.200 -0.246 0.000 1.092 21 S HN 1.028 nan 8.310 nan 0.000 0.525 22 c N 2.961 121.532 118.600 -0.048 0.000 2.781 22 c HA 0.554 5.123 4.570 -0.001 0.000 0.348 22 c C -0.735 173.279 174.090 -0.126 0.000 1.051 22 c CA -0.663 55.651 56.329 -0.024 0.000 1.347 22 c CB 0.132 42.628 42.510 -0.022 0.000 1.846 22 c HN 0.933 nan 8.230 nan 0.000 0.473 23 K N 3.900 124.219 120.400 -0.136 0.000 2.316 23 K HA 0.581 4.900 4.320 -0.001 0.000 0.289 23 K C 0.111 176.620 176.600 -0.151 0.000 1.070 23 K CA 0.213 56.385 56.287 -0.192 0.000 0.928 23 K CB 1.213 33.626 32.500 -0.145 0.000 1.039 23 K HN 0.890 nan 8.250 nan 0.000 0.480 24 A N 3.035 125.710 122.820 -0.241 0.000 2.301 24 A HA 0.481 4.801 4.320 -0.001 0.000 0.312 24 A C -0.391 177.079 177.584 -0.190 0.000 1.182 24 A CA -0.396 51.576 52.037 -0.108 0.000 0.826 24 A CB 0.817 19.835 19.000 0.031 0.000 1.134 24 A HN 0.641 nan 8.150 nan 0.000 0.501 25 S N 0.774 116.440 115.700 -0.057 0.000 2.541 25 S HA 0.640 5.109 4.470 -0.001 0.000 0.271 25 S C 0.435 175.049 174.600 0.024 0.000 1.133 25 S CA 0.662 58.816 58.200 -0.077 0.000 0.876 25 S CB 1.231 64.390 63.200 -0.068 0.000 1.105 25 S HN 2.569 nan 8.310 nan 0.000 0.470 26 G N 1.617 110.417 108.800 0.001 0.000 2.176 26 G HA2 -0.136 3.824 3.960 -0.001 0.000 0.232 26 G HA3 -0.136 3.824 3.960 -0.001 0.000 0.232 26 G C -0.359 174.631 174.900 0.148 0.000 0.986 26 G CA 0.832 45.958 45.100 0.044 0.000 0.643 26 G HN 1.853 nan 8.290 nan 0.000 0.522 27 Y N -1.915 118.362 120.300 -0.039 0.000 2.725 27 Y HA 0.783 5.333 4.550 -0.000 0.000 0.333 27 Y C -0.059 175.921 175.900 0.133 0.000 1.242 27 Y CA -1.093 57.019 58.100 0.020 0.000 1.059 27 Y CB 0.748 39.141 38.460 -0.112 0.000 1.306 27 Y HN 0.410 nan 8.280 nan 0.000 0.454 28 S N 2.156 118.033 115.700 0.294 0.000 2.700 28 S HA 0.100 4.570 4.470 -0.001 0.000 0.321 28 S C 0.711 175.431 174.600 0.200 0.000 1.161 28 S CA -0.431 57.887 58.200 0.197 0.000 1.078 28 S CB -1.096 62.249 63.200 0.240 0.000 1.302 28 S HN 0.632 nan 8.310 nan 0.000 0.540 29 F N 4.852 124.604 119.950 -0.329 0.000 2.115 29 F HA -0.204 4.323 4.527 -0.001 0.000 0.300 29 F C 2.457 178.269 175.800 0.021 0.000 1.092 29 F CA 2.476 60.292 58.000 -0.307 0.000 1.245 29 F CB -0.881 37.928 39.000 -0.319 0.000 0.995 29 F HN 0.665 nan 8.300 nan 0.000 0.481 30 T N -3.338 111.163 114.554 -0.088 0.000 2.951 30 T HA -0.082 4.267 4.350 -0.001 0.000 0.268 30 T C 1.922 176.494 174.700 -0.212 0.000 1.073 30 T CA 1.173 63.150 62.100 -0.205 0.000 1.134 30 T CB -0.701 68.116 68.868 -0.086 0.000 0.884 30 T HN 0.229 nan 8.240 nan 0.000 0.479 31 S N 0.658 116.283 115.700 -0.124 0.000 2.607 31 S HA 0.331 4.801 4.470 -0.001 0.000 0.224 31 S C -0.323 173.888 174.600 -0.649 0.000 0.969 31 S CA -0.087 57.893 58.200 -0.366 0.000 0.927 31 S CB -0.366 62.580 63.200 -0.424 0.000 0.772 31 S HN 0.527 nan 8.310 nan 0.000 0.533 32 F N -0.863 119.053 119.950 -0.056 0.000 2.576 32 F HA 0.465 4.992 4.527 -0.001 0.000 0.313 32 F C -0.674 175.080 175.800 -0.078 0.000 1.078 32 F CA -1.822 56.188 58.000 0.016 0.000 0.921 32 F CB 0.808 39.902 39.000 0.157 0.000 1.232 32 F HN 0.033 nan 8.300 nan 0.000 0.459 33 W N 3.391 124.804 121.300 0.188 0.000 2.253 33 W HA 0.460 5.119 4.660 -0.000 0.000 0.322 33 W C 0.068 176.651 176.519 0.107 0.000 1.342 33 W CA -0.285 57.111 57.345 0.085 0.000 1.218 33 W CB 0.659 30.190 29.460 0.118 0.000 1.205 33 W HN 0.215 nan 8.180 nan 0.000 0.551 34 M N 5.006 124.724 119.600 0.196 0.000 2.129 34 M HA 0.294 4.774 4.480 -0.001 0.000 0.348 34 M C -0.804 175.499 176.300 0.005 0.000 1.116 34 M CA -0.221 55.133 55.300 0.090 0.000 1.022 34 M CB 0.363 32.991 32.600 0.048 0.000 1.599 34 M HN 0.354 nan 8.290 nan 0.000 0.449 35 H N 2.994 122.007 119.070 -0.096 0.000 2.533 35 H HA 0.381 4.936 4.556 -0.001 0.000 0.343 35 H C -1.522 173.605 175.328 -0.335 0.000 1.160 35 H CA -0.195 55.817 56.048 -0.060 0.000 1.218 35 H CB 1.203 31.009 29.762 0.074 0.000 1.566 35 H HN 0.731 nan 8.280 nan 0.000 0.522 36 W N 1.602 122.853 121.300 -0.081 0.000 2.600 36 W HA 0.438 5.097 4.660 -0.001 0.000 0.325 36 W C -0.872 175.590 176.519 -0.094 0.000 1.034 36 W CA -0.465 56.831 57.345 -0.082 0.000 1.226 36 W CB 1.541 30.926 29.460 -0.125 0.000 1.379 36 W HN 0.151 nan 8.180 nan 0.000 0.466 37 V N 3.303 123.392 119.914 0.291 0.000 2.680 37 V HA 0.491 4.611 4.120 -0.001 0.000 0.309 37 V C -0.278 176.017 176.094 0.335 0.000 1.052 37 V CA -1.517 60.973 62.300 0.317 0.000 0.908 37 V CB 1.684 33.776 31.823 0.449 0.000 1.001 37 V HN 0.430 nan 8.190 nan 0.000 0.431 38 K N 2.981 123.487 120.400 0.177 0.000 2.203 38 K HA 0.658 4.978 4.320 -0.001 0.000 0.251 38 K C -0.909 175.715 176.600 0.041 0.000 0.944 38 K CA -0.634 55.636 56.287 -0.029 0.000 0.829 38 K CB 1.762 34.195 32.500 -0.112 0.000 1.125 38 K HN 0.779 nan 8.250 nan 0.000 0.430 39 Q N 4.170 123.925 119.800 -0.076 0.000 2.878 39 Q HA 0.197 4.537 4.340 -0.001 0.000 0.232 39 Q C -1.233 174.742 176.000 -0.042 0.000 0.893 39 Q CA -0.552 55.267 55.803 0.027 0.000 0.742 39 Q CB 1.043 29.877 28.738 0.160 0.000 1.354 39 Q HN 0.584 nan 8.270 nan 0.000 0.466 40 R N 2.816 123.307 120.500 -0.014 0.000 2.679 40 R HA 0.150 4.489 4.340 -0.001 0.000 0.268 40 R C -2.257 174.056 176.300 0.023 0.000 1.044 40 R CA -1.289 54.810 56.100 -0.001 0.000 1.105 40 R CB 0.118 30.441 30.300 0.038 0.000 0.989 40 R HN 0.411 nan 8.270 nan 0.000 0.447 41 P HA -0.092 nan 4.420 nan 0.000 0.258 41 P C 0.402 177.731 177.300 0.048 0.000 1.172 41 P CA 1.227 64.354 63.100 0.045 0.000 0.762 41 P CB 0.379 32.116 31.700 0.060 0.000 0.764 42 G N 1.886 110.714 108.800 0.047 0.000 2.168 42 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.263 42 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.263 42 G C 0.240 175.165 174.900 0.042 0.000 0.977 42 G CA -0.035 45.091 45.100 0.044 0.000 0.659 42 G HN 0.552 nan 8.290 nan 0.000 0.533 43 Q N -0.630 119.197 119.800 0.046 0.000 2.527 43 Q HA 0.611 4.951 4.340 -0.001 0.000 0.220 43 Q C 1.095 177.127 176.000 0.054 0.000 1.014 43 Q CA -0.463 55.370 55.803 0.050 0.000 0.978 43 Q CB 1.096 29.868 28.738 0.057 0.000 1.245 43 Q HN 0.332 nan 8.270 nan 0.000 0.513 44 G N -0.120 108.717 108.800 0.062 0.000 2.535 44 G HA2 0.456 4.416 3.960 -0.001 0.000 0.282 44 G HA3 0.456 4.416 3.960 -0.001 0.000 0.282 44 G C -0.645 174.312 174.900 0.095 0.000 1.350 44 G CA -0.660 44.480 45.100 0.067 0.000 1.039 44 G HN 0.338 nan 8.290 nan 0.000 0.509 45 L N 0.117 121.404 121.223 0.107 0.000 2.312 45 L HA 0.407 4.747 4.340 -0.001 0.000 0.281 45 L C 0.113 177.103 176.870 0.200 0.000 1.070 45 L CA -0.163 54.773 54.840 0.160 0.000 0.805 45 L CB 1.259 43.412 42.059 0.157 0.000 1.174 45 L HN 0.481 nan 8.230 nan 0.000 0.434 46 E N 1.796 122.140 120.200 0.239 0.000 2.222 46 E HA 0.171 4.521 4.350 -0.001 0.000 0.267 46 E C -1.633 175.174 176.600 0.344 0.000 0.884 46 E CA -0.731 55.850 56.400 0.302 0.000 0.764 46 E CB 2.433 32.331 29.700 0.330 0.000 1.169 46 E HN 0.425 nan 8.360 nan 0.000 0.413 47 W N 4.906 126.330 121.300 0.206 0.000 2.322 47 W HA 0.300 4.960 4.660 -0.001 0.000 0.307 47 W C -0.097 176.534 176.519 0.187 0.000 1.220 47 W CA -0.171 57.287 57.345 0.190 0.000 1.210 47 W CB 0.415 29.982 29.460 0.180 0.000 1.223 47 W HN 0.628 nan 8.180 nan 0.000 0.511 48 I N 4.385 124.669 120.570 -0.478 0.000 2.368 48 I HA 0.351 4.520 4.170 -0.001 0.000 0.238 48 I C 1.440 177.093 176.117 -0.774 0.000 1.076 48 I CA 0.971 61.897 61.300 -0.624 0.000 1.397 48 I CB -0.465 37.181 38.000 -0.591 0.000 1.141 48 I HN 0.548 nan 8.210 nan 0.000 0.430 49 G N -0.890 107.191 108.800 -1.198 0.000 2.342 49 G HA2 0.428 4.388 3.960 -0.001 0.000 0.297 49 G HA3 0.428 4.388 3.960 -0.001 0.000 0.297 49 G C -1.464 173.017 174.900 -0.699 0.000 1.313 49 G CA -0.189 44.191 45.100 -1.200 0.000 0.830 49 G HN -0.008 nan 8.290 nan 0.000 0.506 50 T N -1.110 113.215 114.554 -0.382 0.000 2.883 50 T HA 0.778 5.128 4.350 -0.001 0.000 0.296 50 T C -0.560 174.138 174.700 -0.002 0.000 1.117 50 T CA -0.002 61.995 62.100 -0.171 0.000 1.006 50 T CB 1.631 70.275 68.868 -0.374 0.000 1.191 50 T HN 1.011 nan 8.240 nan 0.000 0.508 51 I N 1.260 121.913 120.570 0.138 0.000 3.939 51 I HA 0.583 4.752 4.170 -0.001 0.000 0.268 51 I C -2.461 173.618 176.117 -0.064 0.000 1.087 51 I CA -2.145 59.205 61.300 0.083 0.000 1.350 51 I CB 2.091 40.121 38.000 0.051 0.000 1.285 51 I HN 0.522 nan 8.210 nan 0.000 0.417 52 P HA 0.263 nan 4.420 nan 0.000 0.440 52 P C 0.779 177.923 177.300 -0.259 0.000 1.045 52 P CA 0.686 63.551 63.100 -0.393 0.000 1.822 52 P CB 0.876 32.030 31.700 -0.911 0.000 1.238 53 G N 1.912 110.532 108.800 -0.300 0.000 2.459 53 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.217 53 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.217 53 G C 1.070 175.881 174.900 -0.149 0.000 1.183 53 G CA 1.551 46.531 45.100 -0.201 0.000 0.776 53 G HN 0.363 nan 8.290 nan 0.000 0.552 54 N N -1.136 117.455 118.700 -0.181 0.000 2.184 54 N HA 0.087 4.827 4.740 -0.001 0.000 0.206 54 N C 0.862 176.314 175.510 -0.096 0.000 1.151 54 N CA 0.956 53.935 53.050 -0.118 0.000 0.878 54 N CB 0.309 38.730 38.487 -0.111 0.000 1.014 54 N HN 0.531 nan 8.380 nan 0.000 0.512 55 S N -2.045 113.582 115.700 -0.121 0.000 3.561 55 S HA -0.231 4.239 4.470 -0.001 0.000 0.318 55 S C -0.865 173.704 174.600 -0.052 0.000 1.181 55 S CA 0.604 58.761 58.200 -0.071 0.000 0.916 55 S CB -2.638 60.552 63.200 -0.017 0.000 0.966 55 S HN 0.372 nan 8.310 nan 0.000 0.550 56 D N 2.460 122.800 120.400 -0.100 0.000 2.351 56 D HA 0.570 5.209 4.640 -0.001 0.000 0.251 56 D C 0.693 177.034 176.300 0.067 0.000 1.137 56 D CA 1.193 55.193 54.000 0.001 0.000 0.879 56 D CB 1.536 42.352 40.800 0.027 0.000 1.181 56 D HN 0.706 nan 8.370 nan 0.000 0.448 57 T N -1.425 113.186 114.554 0.094 0.000 2.907 57 T HA 0.692 5.042 4.350 -0.001 0.000 0.292 57 T C -0.390 174.298 174.700 -0.021 0.000 1.043 57 T CA -0.942 61.157 62.100 -0.003 0.000 1.003 57 T CB 1.832 70.618 68.868 -0.136 0.000 1.084 57 T HN 0.086 nan 8.240 nan 0.000 0.483 58 S N 0.870 116.468 115.700 -0.170 0.000 2.571 58 S HA 0.690 5.159 4.470 -0.001 0.000 0.284 58 S C -1.923 172.544 174.600 -0.222 0.000 1.128 58 S CA -0.687 57.490 58.200 -0.039 0.000 0.970 58 S CB 0.601 63.873 63.200 0.119 0.000 1.039 58 S HN 0.643 nan 8.310 nan 0.000 0.485 59 Y N 2.206 122.598 120.300 0.153 0.000 2.562 59 Y HA 0.487 5.036 4.550 -0.001 0.000 0.343 59 Y C 0.462 176.509 175.900 0.244 0.000 1.025 59 Y CA -1.060 57.092 58.100 0.086 0.000 1.082 59 Y CB 1.024 39.530 38.460 0.077 0.000 1.264 59 Y HN 0.637 nan 8.280 nan 0.000 0.478 60 N N 1.960 120.927 118.700 0.444 0.000 2.470 60 N HA -0.026 4.713 4.740 -0.001 0.000 0.268 60 N C 0.892 176.614 175.510 0.352 0.000 1.136 60 N CA 0.354 53.721 53.050 0.529 0.000 0.961 60 N CB 1.184 40.069 38.487 0.663 0.000 1.067 60 N HN 0.899 nan 8.380 nan 0.000 0.468 61 Q N 3.282 123.228 119.800 0.243 0.000 2.242 61 Q HA -0.277 4.063 4.340 -0.001 0.000 0.211 61 Q C 1.380 177.397 176.000 0.029 0.000 0.992 61 Q CA 1.816 57.695 55.803 0.126 0.000 0.889 61 Q CB 0.101 28.895 28.738 0.093 0.000 0.913 61 Q HN 0.689 nan 8.270 nan 0.000 0.422 62 K N -0.696 119.679 120.400 -0.041 0.000 2.148 62 K HA -0.126 4.193 4.320 -0.001 0.000 0.204 62 K C 0.470 176.783 176.600 -0.479 0.000 1.050 62 K CA 1.089 57.185 56.287 -0.318 0.000 0.942 62 K CB 0.079 32.263 32.500 -0.528 0.000 0.724 62 K HN 0.190 nan 8.250 nan 0.000 0.446 63 F N 1.187 121.165 119.950 0.046 0.000 2.684 63 F HA 0.290 4.816 4.527 -0.001 0.000 0.298 63 F C 0.126 175.841 175.800 -0.141 0.000 1.120 63 F CA -0.406 57.588 58.000 -0.009 0.000 1.332 63 F CB 0.426 39.449 39.000 0.037 0.000 0.986 63 F HN -0.228 nan 8.300 nan 0.000 0.524 64 K N 0.895 121.277 120.400 -0.031 0.000 2.312 64 K HA 0.416 4.736 4.320 -0.001 0.000 0.287 64 K C 0.890 177.389 176.600 -0.168 0.000 1.062 64 K CA 0.365 56.542 56.287 -0.183 0.000 0.934 64 K CB 0.419 32.883 32.500 -0.060 0.000 1.027 64 K HN 0.393 nan 8.250 nan 0.000 0.478 65 G N 3.606 112.259 108.800 -0.246 0.000 2.326 65 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.286 65 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.286 65 G C 0.177 175.014 174.900 -0.105 0.000 1.096 65 G CA 0.773 45.782 45.100 -0.152 0.000 1.003 65 G HN 0.720 nan 8.290 nan 0.000 0.503 66 K N -1.350 118.982 120.400 -0.112 0.000 3.130 66 K HA 0.578 4.898 4.320 -0.001 0.000 0.201 66 K C 0.924 177.494 176.600 -0.050 0.000 1.858 66 K CA 1.556 57.823 56.287 -0.034 0.000 1.442 66 K CB -0.212 32.321 32.500 0.054 0.000 2.171 66 K HN 1.363 nan 8.250 nan 0.000 0.617 67 A N 1.176 123.946 122.820 -0.083 0.000 2.337 67 A HA 0.738 5.058 4.320 -0.001 0.000 0.329 67 A C -1.328 176.157 177.584 -0.165 0.000 1.146 67 A CA -0.437 51.530 52.037 -0.117 0.000 0.800 67 A CB 1.175 20.130 19.000 -0.074 0.000 1.220 67 A HN 0.132 nan 8.150 nan 0.000 0.472 68 K N 2.852 123.188 120.400 -0.106 0.000 2.545 68 K HA 0.569 4.888 4.320 -0.001 0.000 0.252 68 K C -1.683 174.922 176.600 0.007 0.000 0.948 68 K CA -0.362 55.921 56.287 -0.006 0.000 0.827 68 K CB 0.836 33.306 32.500 -0.049 0.000 1.128 68 K HN 0.701 nan 8.250 nan 0.000 0.429 69 L N 4.061 125.369 121.223 0.142 0.000 2.289 69 L HA 0.513 4.852 4.340 -0.001 0.000 0.285 69 L C 0.259 177.182 176.870 0.087 0.000 1.049 69 L CA -0.555 54.293 54.840 0.014 0.000 0.804 69 L CB 1.391 43.433 42.059 -0.028 0.000 1.195 69 L HN 0.804 nan 8.230 nan 0.000 0.428 70 T N -0.177 114.451 114.554 0.123 0.000 2.804 70 T HA 0.922 5.271 4.350 -0.001 0.000 0.290 70 T C -0.801 174.063 174.700 0.273 0.000 1.099 70 T CA -0.860 61.333 62.100 0.155 0.000 1.011 70 T CB 2.385 71.314 68.868 0.101 0.000 1.291 70 T HN 0.768 nan 8.240 nan 0.000 0.523 71 A N 0.160 123.140 122.820 0.268 0.000 2.566 71 A HA 0.660 4.979 4.320 -0.001 0.000 0.297 71 A C -1.360 176.407 177.584 0.305 0.000 1.059 71 A CA -0.754 51.507 52.037 0.373 0.000 0.691 71 A CB 1.698 20.920 19.000 0.371 0.000 1.282 71 A HN 0.997 nan 8.150 nan 0.000 0.401 72 V N 3.242 123.359 119.914 0.338 0.000 2.250 72 V HA 0.214 4.333 4.120 -0.001 0.000 0.268 72 V C 1.608 177.804 176.094 0.171 0.000 1.043 72 V CA 0.480 62.908 62.300 0.213 0.000 0.814 72 V CB 0.227 32.179 31.823 0.214 0.000 1.072 72 V HN 1.235 nan 8.190 nan 0.000 0.451 73 T N 0.033 114.720 114.554 0.223 0.000 2.849 73 T HA -0.191 4.159 4.350 -0.001 0.000 0.270 73 T C 1.845 176.601 174.700 0.094 0.000 1.066 73 T CA 1.923 64.177 62.100 0.257 0.000 1.130 73 T CB -0.134 68.854 68.868 0.200 0.000 0.864 73 T HN 0.529 nan 8.240 nan 0.000 0.481 74 S N 2.258 117.990 115.700 0.053 0.000 2.368 74 S HA 0.186 4.656 4.470 -0.001 0.000 0.224 74 S C 2.413 176.996 174.600 -0.029 0.000 1.029 74 S CA 0.854 59.061 58.200 0.013 0.000 0.988 74 S CB -0.621 62.589 63.200 0.017 0.000 0.838 74 S HN 0.803 nan 8.310 nan 0.000 0.462 75 A N 0.511 123.307 122.820 -0.040 0.000 2.251 75 A HA 0.476 4.796 4.320 -0.001 0.000 0.209 75 A C 1.101 178.539 177.584 -0.244 0.000 1.187 75 A CA 0.664 52.648 52.037 -0.089 0.000 0.823 75 A CB -0.472 18.518 19.000 -0.017 0.000 0.846 75 A HN 0.464 nan 8.150 nan 0.000 0.486 76 S N -0.509 114.968 115.700 -0.371 0.000 3.614 76 S HA -0.149 4.321 4.470 -0.001 0.000 0.360 76 S C 0.032 173.905 174.600 -1.211 0.000 1.023 76 S CA 1.021 58.670 58.200 -0.919 0.000 1.114 76 S CB -1.748 61.122 63.200 -0.550 0.000 0.907 76 S HN 0.779 nan 8.310 nan 0.000 0.470 77 T N 1.776 115.821 114.554 -0.849 0.000 2.886 77 T HA 0.737 5.086 4.350 -0.001 0.000 0.292 77 T C -0.209 174.346 174.700 -0.242 0.000 1.012 77 T CA 0.078 61.845 62.100 -0.555 0.000 0.982 77 T CB 1.821 70.445 68.868 -0.407 0.000 1.018 77 T HN 0.768 nan 8.240 nan 0.000 0.451 78 A N 2.624 125.393 122.820 -0.084 0.000 2.325 78 A HA 0.863 5.182 4.320 -0.001 0.000 0.333 78 A C -1.528 176.071 177.584 0.025 0.000 1.155 78 A CA -0.589 51.602 52.037 0.257 0.000 0.814 78 A CB 0.604 19.909 19.000 0.509 0.000 1.206 78 A HN 0.795 nan 8.150 nan 0.000 0.482 79 Y N 0.018 120.477 120.300 0.265 0.000 2.536 79 Y HA 0.708 5.258 4.550 -0.001 0.000 0.347 79 Y C -0.007 175.777 175.900 -0.192 0.000 1.000 79 Y CA -0.695 57.452 58.100 0.078 0.000 1.051 79 Y CB 2.429 40.899 38.460 0.016 0.000 1.259 79 Y HN 0.708 nan 8.280 nan 0.000 0.468 80 M N 2.410 121.830 119.600 -0.301 0.000 2.271 80 M HA 0.394 4.873 4.480 -0.001 0.000 0.285 80 M C -1.744 174.329 176.300 -0.378 0.000 1.059 80 M CA -0.271 54.650 55.300 -0.632 0.000 0.940 80 M CB 1.980 33.678 32.600 -1.503 0.000 1.636 80 M HN 0.876 nan 8.290 nan 0.000 0.460 81 E N 4.264 124.302 120.200 -0.269 0.000 2.263 81 E HA 0.837 5.186 4.350 -0.001 0.000 0.264 81 E C -1.905 174.574 176.600 -0.202 0.000 0.923 81 E CA -0.733 55.550 56.400 -0.195 0.000 0.802 81 E CB 2.007 31.634 29.700 -0.122 0.000 1.228 81 E HN 0.790 nan 8.360 nan 0.000 0.417 82 L N 1.998 123.230 121.223 0.015 0.000 2.641 82 L HA 0.335 4.674 4.340 -0.001 0.000 0.261 82 L C -0.803 176.090 176.870 0.038 0.000 0.926 82 L CA -0.562 54.299 54.840 0.034 0.000 0.917 82 L CB 2.236 44.315 42.059 0.034 0.000 1.361 82 L HN 0.764 nan 8.230 nan 0.000 0.417 83 T N -2.982 111.604 114.554 0.054 0.000 2.864 83 T HA 0.277 4.627 4.350 -0.001 0.000 0.289 83 T C 0.541 175.278 174.700 0.062 0.000 1.082 83 T CA -0.720 61.408 62.100 0.046 0.000 1.009 83 T CB 1.772 70.663 68.868 0.038 0.000 1.234 83 T HN 0.464 nan 8.240 nan 0.000 0.526 84 N N 0.322 119.051 118.700 0.048 0.000 2.348 84 N HA -0.124 4.615 4.740 -0.001 0.000 0.185 84 N C 1.186 176.739 175.510 0.071 0.000 1.019 84 N CA 1.216 54.298 53.050 0.054 0.000 0.880 84 N CB -0.234 38.272 38.487 0.031 0.000 0.965 84 N HN 0.737 nan 8.380 nan 0.000 0.437 85 E N -0.661 119.583 120.200 0.074 0.000 2.502 85 E HA -0.021 4.329 4.350 -0.001 0.000 0.194 85 E C 0.200 176.880 176.600 0.132 0.000 1.062 85 E CA 0.145 56.598 56.400 0.089 0.000 0.867 85 E CB 0.225 29.971 29.700 0.076 0.000 0.888 85 E HN 0.316 nan 8.360 nan 0.000 0.510 86 D N 0.266 120.757 120.400 0.151 0.000 2.339 86 D HA 0.039 4.679 4.640 -0.001 0.000 0.217 86 D C -0.070 176.384 176.300 0.256 0.000 1.050 86 D CA 0.268 54.409 54.000 0.234 0.000 0.856 86 D CB 0.428 41.350 40.800 0.203 0.000 0.922 86 D HN -0.112 nan 8.370 nan 0.000 0.518 87 S N 0.710 116.509 115.700 0.165 0.000 2.488 87 S HA 0.554 5.023 4.470 -0.001 0.000 0.278 87 S C 0.282 174.925 174.600 0.072 0.000 1.259 87 S CA -0.304 57.983 58.200 0.146 0.000 1.061 87 S CB 1.235 64.509 63.200 0.123 0.000 0.910 87 S HN 0.351 nan 8.310 nan 0.000 0.491 88 A N 3.067 125.902 122.820 0.025 0.000 2.361 88 A HA 0.570 4.889 4.320 -0.001 0.000 0.297 88 A C -1.586 175.873 177.584 -0.208 0.000 1.036 88 A CA -0.732 51.211 52.037 -0.157 0.000 0.589 88 A CB 0.432 19.207 19.000 -0.375 0.000 1.418 88 A HN 0.528 nan 8.150 nan 0.000 0.539 89 V N 0.769 120.519 119.914 -0.273 0.000 2.427 89 V HA 0.545 4.665 4.120 -0.001 0.000 0.286 89 V C -1.279 174.566 176.094 -0.416 0.000 1.034 89 V CA -0.155 61.991 62.300 -0.257 0.000 0.893 89 V CB 0.845 32.510 31.823 -0.263 0.000 0.982 89 V HN 0.652 nan 8.190 nan 0.000 0.452 90 Y N 4.069 124.278 120.300 -0.153 0.000 2.335 90 Y HA 0.630 5.179 4.550 -0.001 0.000 0.338 90 Y C -0.389 175.481 175.900 -0.049 0.000 0.977 90 Y CA -0.637 57.465 58.100 0.005 0.000 1.114 90 Y CB 1.336 39.873 38.460 0.128 0.000 1.182 90 Y HN 0.530 nan 8.280 nan 0.000 0.463 91 Y N 1.730 122.248 120.300 0.364 0.000 2.446 91 Y HA 0.573 5.123 4.550 -0.001 0.000 0.338 91 Y C 0.191 176.066 175.900 -0.042 0.000 1.055 91 Y CA -1.339 56.903 58.100 0.237 0.000 1.101 91 Y CB 1.349 40.051 38.460 0.403 0.000 1.221 91 Y HN 0.700 nan 8.280 nan 0.000 0.460 92 c N 0.213 118.696 118.600 -0.196 0.000 2.411 92 c HA 0.931 5.501 4.570 -0.001 0.000 0.330 92 c C -0.071 173.737 174.090 -0.470 0.000 1.224 92 c CA -0.633 55.197 56.329 -0.832 0.000 1.770 92 c CB 0.845 42.594 42.510 -1.268 0.000 2.297 92 c HN 0.926 nan 8.230 nan 0.000 0.507 93 T N 1.766 115.976 114.554 -0.573 0.000 2.982 93 T HA 0.461 4.810 4.350 -0.001 0.000 0.321 93 T C -1.054 173.427 174.700 -0.365 0.000 1.229 93 T CA -0.405 61.318 62.100 -0.628 0.000 1.044 93 T CB 1.285 69.237 68.868 -1.525 0.000 1.184 93 T HN 1.063 nan 8.240 nan 0.000 0.477 94 R N 2.612 122.954 120.500 -0.263 0.000 2.357 94 R HA 0.569 4.909 4.340 -0.001 0.000 0.296 94 R C -0.423 175.812 176.300 -0.108 0.000 1.052 94 R CA -0.736 55.287 56.100 -0.127 0.000 0.988 94 R CB 0.663 30.805 30.300 -0.263 0.000 1.025 94 R HN 0.538 nan 8.270 nan 0.000 0.469 95 R N 2.281 122.832 120.500 0.085 0.000 2.207 95 R HA 0.132 4.472 4.340 -0.001 0.000 0.334 95 R C -0.618 175.796 176.300 0.189 0.000 1.013 95 R CA -0.217 55.935 56.100 0.087 0.000 0.858 95 R CB 0.928 31.365 30.300 0.227 0.000 1.094 95 R HN 0.755 nan 8.270 nan 0.000 0.457 96 S N 2.256 118.007 115.700 0.085 0.000 2.585 96 S HA 0.394 4.863 4.470 -0.001 0.000 0.273 96 S C 0.833 175.614 174.600 0.302 0.000 1.339 96 S CA -0.326 57.979 58.200 0.174 0.000 1.028 96 S CB 1.489 64.712 63.200 0.037 0.000 0.906 96 S HN 0.694 nan 8.310 nan 0.000 0.528 97 G N 0.697 109.775 108.800 0.463 0.000 3.311 97 G HA2 0.211 4.170 3.960 -0.001 0.000 0.169 97 G HA3 0.211 4.170 3.960 -0.001 0.000 0.169 97 G C -0.257 174.775 174.900 0.220 0.000 1.852 97 G CA -0.544 44.736 45.100 0.300 0.000 1.010 97 G HN 0.810 nan 8.290 nan 0.000 0.530 98 Y N 1.195 121.567 120.300 0.119 0.000 2.702 98 Y HA 0.174 4.724 4.550 -0.001 0.000 0.336 98 Y C 1.623 177.567 175.900 0.075 0.000 1.235 98 Y CA 1.301 59.448 58.100 0.079 0.000 1.492 98 Y CB 0.570 39.068 38.460 0.062 0.000 1.308 98 Y HN 0.733 nan 8.280 nan 0.000 0.589 99 K N 1.531 121.306 120.400 -1.042 0.000 4.601 99 K HA -0.255 4.065 4.320 -0.001 0.000 0.451 99 K C -0.034 176.360 176.600 -0.342 0.000 0.357 99 K CA 1.294 57.080 56.287 -0.836 0.000 1.955 99 K CB -1.380 30.790 32.500 -0.551 0.000 0.600 99 K HN 0.665 nan 8.250 nan 0.000 0.544 100 L N 4.079 125.238 121.223 -0.107 0.000 2.694 100 L HA -0.062 4.278 4.340 -0.001 0.000 0.287 100 L C 1.313 178.143 176.870 -0.066 0.000 1.249 100 L CA 0.253 54.995 54.840 -0.162 0.000 1.177 100 L CB -0.246 41.667 42.059 -0.243 0.000 1.435 100 L HN 0.374 nan 8.230 nan 0.000 0.440 101 D N 0.598 120.908 120.400 -0.150 0.000 2.234 101 D HA -0.156 4.483 4.640 -0.001 0.000 0.205 101 D C 0.130 176.148 176.300 -0.470 0.000 0.962 101 D CA 0.880 54.713 54.000 -0.278 0.000 0.855 101 D CB 0.057 40.641 40.800 -0.360 0.000 0.951 101 D HN 0.251 nan 8.370 nan 0.000 0.500 102 Y N -0.918 119.340 120.300 -0.070 0.000 2.350 102 Y HA 0.432 4.982 4.550 -0.001 0.000 0.338 102 Y C -0.691 175.162 175.900 -0.078 0.000 0.961 102 Y CA -1.170 56.910 58.100 -0.032 0.000 1.100 102 Y CB 1.298 39.661 38.460 -0.161 0.000 1.179 102 Y HN -0.208 nan 8.280 nan 0.000 0.454 103 W N 1.088 122.418 121.300 0.050 0.000 2.719 103 W HA 0.716 5.376 4.660 -0.001 0.000 0.352 103 W C 0.410 176.967 176.519 0.065 0.000 1.085 103 W CA -1.072 56.281 57.345 0.013 0.000 1.187 103 W CB 1.445 30.862 29.460 -0.072 0.000 1.417 103 W HN 0.677 nan 8.180 nan 0.000 0.557 104 G N 0.760 109.741 108.800 0.302 0.000 2.557 104 G HA2 0.269 4.228 3.960 -0.001 0.000 0.292 104 G HA3 0.269 4.228 3.960 -0.001 0.000 0.292 104 G C 0.453 175.563 174.900 0.350 0.000 1.237 104 G CA -0.385 44.855 45.100 0.234 0.000 0.978 104 G HN 0.491 nan 8.290 nan 0.000 0.498 105 Q N -0.417 119.530 119.800 0.246 0.000 2.425 105 Q HA 0.272 4.611 4.340 -0.001 0.000 0.204 105 Q C 0.778 176.917 176.000 0.233 0.000 0.933 105 Q CA 0.879 56.830 55.803 0.247 0.000 0.939 105 Q CB -0.124 28.698 28.738 0.139 0.000 1.044 105 Q HN 1.789 nan 8.270 nan 0.000 0.513 106 G N 0.391 109.272 108.800 0.135 0.000 2.719 106 G HA2 -0.148 3.812 3.960 -0.001 0.000 0.686 106 G HA3 -0.148 3.812 3.960 -0.001 0.000 0.686 106 G C -0.964 173.895 174.900 -0.069 0.000 1.201 106 G CA -0.253 44.714 45.100 -0.221 0.000 0.768 106 G HN 0.173 nan 8.290 nan 0.000 0.629 107 T N 1.288 115.825 114.554 -0.027 0.000 2.815 107 T HA 0.593 4.943 4.350 -0.001 0.000 0.289 107 T C 0.326 175.081 174.700 0.091 0.000 1.000 107 T CA 0.279 62.419 62.100 0.067 0.000 0.958 107 T CB 1.477 70.425 68.868 0.135 0.000 0.944 107 T HN 1.090 nan 8.240 nan 0.000 0.442 108 S N 3.192 118.925 115.700 0.055 0.000 2.465 108 S HA 0.510 4.980 4.470 -0.001 0.000 0.279 108 S C -0.105 174.563 174.600 0.114 0.000 1.201 108 S CA -0.525 57.715 58.200 0.067 0.000 1.053 108 S CB 0.138 63.355 63.200 0.029 0.000 0.953 108 S HN 0.478 nan 8.310 nan 0.000 0.488 109 V N 5.312 125.334 119.914 0.179 0.000 2.459 109 V HA 0.509 4.628 4.120 -0.001 0.000 0.295 109 V C -0.080 176.110 176.094 0.161 0.000 1.029 109 V CA -0.595 61.814 62.300 0.181 0.000 0.874 109 V CB 2.112 34.092 31.823 0.261 0.000 0.985 109 V HN 0.934 nan 8.190 nan 0.000 0.438 110 T N 4.030 118.667 114.554 0.139 0.000 2.833 110 T HA 0.429 4.778 4.350 -0.001 0.000 0.297 110 T C -0.450 174.354 174.700 0.173 0.000 1.015 110 T CA -0.362 61.833 62.100 0.159 0.000 0.963 110 T CB 1.393 70.352 68.868 0.152 0.000 0.955 110 T HN 0.294 nan 8.240 nan 0.000 0.449 111 V N 3.507 123.518 119.914 0.161 0.000 2.304 111 V HA 0.659 4.779 4.120 -0.001 0.000 0.269 111 V C 0.144 176.314 176.094 0.127 0.000 1.036 111 V CA -0.235 62.144 62.300 0.131 0.000 0.840 111 V CB 0.782 32.666 31.823 0.103 0.000 1.036 111 V HN 0.908 nan 8.190 nan 0.000 0.466 112 S N 2.738 118.519 115.700 0.135 0.000 2.536 112 S HA 0.402 4.872 4.470 -0.001 0.000 0.271 112 S C 0.646 175.210 174.600 -0.059 0.000 1.134 112 S CA 0.054 58.279 58.200 0.042 0.000 0.897 112 S CB 2.173 65.439 63.200 0.110 0.000 1.094 112 S HN 0.807 nan 8.310 nan 0.000 0.473 113 S N 2.261 117.877 115.700 -0.139 0.000 2.605 113 S HA 0.483 4.952 4.470 -0.001 0.000 0.217 113 S C 0.703 175.157 174.600 -0.243 0.000 0.958 113 S CA 0.036 58.153 58.200 -0.138 0.000 0.919 113 S CB -0.068 63.076 63.200 -0.094 0.000 0.780 113 S HN 0.988 nan 8.310 nan 0.000 0.507 114 A N 1.731 124.250 122.820 -0.501 0.000 2.351 114 A HA 0.561 4.881 4.320 -0.001 0.000 0.257 114 A C 0.201 177.472 177.584 -0.521 0.000 1.087 114 A CA -0.505 51.139 52.037 -0.655 0.000 0.798 114 A CB 0.455 18.767 19.000 -1.147 0.000 1.033 114 A HN 0.475 nan 8.150 nan 0.000 0.488 115 K N 0.388 120.653 120.400 -0.224 0.000 2.123 115 K HA 0.407 4.726 4.320 -0.001 0.000 0.248 115 K C -0.378 176.329 176.600 0.178 0.000 0.969 115 K CA -0.503 55.786 56.287 0.004 0.000 0.882 115 K CB 1.228 33.736 32.500 0.014 0.000 1.080 115 K HN 0.668 nan 8.250 nan 0.000 0.441 116 T N 2.487 117.207 114.554 0.276 0.000 2.704 116 T HA -0.010 4.339 4.350 -0.001 0.000 0.271 116 T C -0.306 174.558 174.700 0.273 0.000 1.000 116 T CA 0.564 62.867 62.100 0.339 0.000 1.216 116 T CB -0.271 68.728 68.868 0.219 0.000 0.961 116 T HN 0.405 nan 8.240 nan 0.000 0.515 117 T N 3.369 118.126 114.554 0.338 0.000 2.809 117 T HA 0.603 4.952 4.350 -0.001 0.000 0.284 117 T C 0.351 175.194 174.700 0.239 0.000 0.992 117 T CA -0.741 61.499 62.100 0.233 0.000 0.957 117 T CB 1.434 70.409 68.868 0.179 0.000 0.942 117 T HN 0.713 nan 8.240 nan 0.000 0.439 118 A N 5.445 128.376 122.820 0.184 0.000 2.445 118 A HA 0.594 4.914 4.320 -0.001 0.000 0.242 118 A C -2.031 175.576 177.584 0.039 0.000 1.075 118 A CA -1.167 50.956 52.037 0.144 0.000 0.777 118 A CB -0.247 18.822 19.000 0.115 0.000 1.013 118 A HN 0.554 nan 8.150 nan 0.000 0.493 119 P HA 0.222 nan 4.420 nan 0.000 0.277 119 P C -0.647 176.576 177.300 -0.128 0.000 1.240 119 P CA -0.260 62.789 63.100 -0.084 0.000 0.798 119 P CB 1.120 32.661 31.700 -0.264 0.000 0.979 120 S N 0.977 116.570 115.700 -0.179 0.000 2.420 120 S HA 0.281 4.750 4.470 -0.001 0.000 0.313 120 S C 0.030 174.242 174.600 -0.646 0.000 1.079 120 S CA -0.569 57.377 58.200 -0.423 0.000 1.104 120 S CB 0.273 63.215 63.200 -0.431 0.000 0.969 120 S HN 0.174 nan 8.310 nan 0.000 0.471 121 V N 5.610 125.201 119.914 -0.537 0.000 2.348 121 V HA 0.340 4.459 4.120 -0.001 0.000 0.270 121 V C -1.091 174.768 176.094 -0.390 0.000 1.037 121 V CA -0.484 61.583 62.300 -0.389 0.000 0.872 121 V CB -0.252 31.434 31.823 -0.228 0.000 1.002 121 V HN 0.703 nan 8.190 nan 0.000 0.464 122 Y N 6.585 126.889 120.300 0.007 0.000 2.352 122 Y HA 0.521 5.071 4.550 -0.001 0.000 0.339 122 Y C -2.078 173.840 175.900 0.030 0.000 0.992 122 Y CA -3.453 54.660 58.100 0.022 0.000 1.100 122 Y CB 1.721 40.199 38.460 0.030 0.000 1.192 122 Y HN 0.420 nan 8.280 nan 0.000 0.458 123 P HA 0.231 nan 4.420 nan 0.000 0.280 123 P C -0.951 176.436 177.300 0.145 0.000 1.244 123 P CA -0.116 63.074 63.100 0.149 0.000 0.784 123 P CB 1.380 33.164 31.700 0.139 0.000 0.913 124 L N 2.889 124.192 121.223 0.133 0.000 2.283 124 L HA 0.581 4.921 4.340 -0.001 0.000 0.281 124 L C 0.612 177.506 176.870 0.039 0.000 1.033 124 L CA -0.693 54.202 54.840 0.092 0.000 0.848 124 L CB 1.224 43.341 42.059 0.097 0.000 1.226 124 L HN 0.373 nan 8.230 nan 0.000 0.429 125 A N 4.959 127.806 122.820 0.046 0.000 2.306 125 A HA 0.858 5.177 4.320 -0.001 0.000 0.330 125 A C -2.418 175.183 177.584 0.029 0.000 1.146 125 A CA -1.638 50.413 52.037 0.024 0.000 0.827 125 A CB 0.612 19.709 19.000 0.161 0.000 1.178 125 A HN 0.412 nan 8.150 nan 0.000 0.490 126 P HA 0.135 nan 4.420 nan 0.000 0.269 126 P C -0.298 177.047 177.300 0.075 0.000 1.205 126 P CA -0.127 62.999 63.100 0.042 0.000 0.780 126 P CB 0.236 31.989 31.700 0.088 0.000 0.858 127 V N 1.788 121.734 119.914 0.053 0.000 2.788 127 V HA -0.083 4.036 4.120 -0.001 0.000 0.307 127 V C 1.305 177.437 176.094 0.062 0.000 1.069 127 V CA -0.193 62.136 62.300 0.048 0.000 1.173 127 V CB 0.115 31.958 31.823 0.033 0.000 0.925 127 V HN 0.817 nan 8.190 nan 0.000 0.492 136 S N -0.432 115.280 115.700 0.021 0.000 2.597 136 S HA 0.530 5.000 4.470 -0.001 0.000 0.224 136 S C 0.747 175.361 174.600 0.023 0.000 0.955 136 S CA -0.005 58.209 58.200 0.023 0.000 0.933 136 S CB 0.495 63.704 63.200 0.015 0.000 0.788 136 S HN 0.441 nan 8.310 nan 0.000 0.488 137 S N 1.060 116.773 115.700 0.022 0.000 2.549 137 S HA 0.706 5.175 4.470 -0.001 0.000 0.280 137 S C -0.782 173.827 174.600 0.015 0.000 1.109 137 S CA -0.694 57.513 58.200 0.012 0.000 0.905 137 S CB 2.046 65.243 63.200 -0.004 0.000 1.081 137 S HN 0.609 nan 8.310 nan 0.000 0.477 138 V N 0.232 120.146 119.914 0.000 0.000 2.588 138 V HA 0.790 4.910 4.120 -0.001 0.000 0.304 138 V C -0.460 175.563 176.094 -0.118 0.000 1.042 138 V CA -0.519 61.767 62.300 -0.024 0.000 0.877 138 V CB 1.455 33.307 31.823 0.049 0.000 0.996 138 V HN 0.722 nan 8.190 nan 0.000 0.425 139 T N 6.700 121.179 114.554 -0.125 0.000 2.758 139 T HA 0.697 5.047 4.350 -0.001 0.000 0.285 139 T C -0.231 174.335 174.700 -0.223 0.000 0.981 139 T CA -0.202 61.804 62.100 -0.156 0.000 0.965 139 T CB 0.842 69.667 68.868 -0.072 0.000 0.927 139 T HN 0.620 nan 8.240 nan 0.000 0.448 140 L N 2.065 123.095 121.223 -0.322 0.000 2.313 140 L HA 0.921 5.260 4.340 -0.001 0.000 0.268 140 L C 0.745 177.526 176.870 -0.148 0.000 1.010 140 L CA -0.905 53.736 54.840 -0.331 0.000 0.814 140 L CB 1.873 43.610 42.059 -0.537 0.000 1.304 140 L HN 0.756 nan 8.230 nan 0.000 0.441 141 G N -0.728 108.102 108.800 0.050 0.000 2.725 141 G HA2 0.570 4.530 3.960 -0.001 0.000 0.288 141 G HA3 0.570 4.530 3.960 -0.001 0.000 0.288 141 G C -2.206 172.921 174.900 0.379 0.000 1.399 141 G CA -0.354 44.895 45.100 0.248 0.000 0.859 141 G HN 0.623 nan 8.290 nan 0.000 0.479 142 c N 0.368 119.175 118.600 0.346 0.000 2.642 142 c HA 0.668 5.237 4.570 -0.001 0.000 0.344 142 c C -1.143 173.028 174.090 0.136 0.000 1.110 142 c CA -0.699 55.733 56.329 0.172 0.000 1.298 142 c CB 0.338 42.821 42.510 -0.046 0.000 1.827 142 c HN 0.807 nan 8.230 nan 0.000 0.467 143 L N 6.773 128.070 121.223 0.123 0.000 2.280 143 L HA 0.684 5.024 4.340 -0.001 0.000 0.287 143 L C -0.530 176.370 176.870 0.051 0.000 1.023 143 L CA 0.098 55.017 54.840 0.132 0.000 0.819 143 L CB 1.497 43.680 42.059 0.207 0.000 1.212 143 L HN 0.523 nan 8.230 nan 0.000 0.420 144 V N 5.828 125.770 119.914 0.046 0.000 2.270 144 V HA 0.354 4.474 4.120 -0.001 0.000 0.263 144 V C 0.165 176.336 176.094 0.127 0.000 1.066 144 V CA -0.613 61.680 62.300 -0.011 0.000 0.857 144 V CB 0.405 32.185 31.823 -0.072 0.000 1.099 144 V HN 0.723 nan 8.190 nan 0.000 0.476 145 K N 3.196 123.647 120.400 0.085 0.000 2.138 145 K HA 0.629 4.949 4.320 -0.001 0.000 0.263 145 K C 0.706 177.398 176.600 0.154 0.000 0.965 145 K CA 0.194 56.575 56.287 0.157 0.000 0.868 145 K CB 1.495 34.111 32.500 0.193 0.000 1.083 145 K HN 0.847 nan 8.250 nan 0.000 0.443 146 G N 3.636 112.519 108.800 0.140 0.000 2.385 146 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.294 146 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.294 146 G C -0.883 174.103 174.900 0.143 0.000 1.070 146 G CA 0.860 46.017 45.100 0.095 0.000 1.172 146 G HN 0.680 nan 8.290 nan 0.000 0.516 147 Y N -1.700 118.630 120.300 0.050 0.000 2.633 147 Y HA 0.903 5.452 4.550 -0.001 0.000 0.339 147 Y C -0.606 175.439 175.900 0.242 0.000 1.045 147 Y CA -3.260 54.836 58.100 -0.006 0.000 1.098 147 Y CB 1.558 39.816 38.460 -0.336 0.000 1.296 147 Y HN 0.656 nan 8.280 nan 0.000 0.494 148 F N 2.573 122.647 119.950 0.206 0.000 2.652 148 F HA 0.604 5.130 4.527 -0.001 0.000 0.320 148 F C -3.218 172.834 175.800 0.419 0.000 1.115 148 F CA -1.673 56.500 58.000 0.287 0.000 1.053 148 F CB 2.184 41.279 39.000 0.159 0.000 1.297 148 F HN 0.486 nan 8.300 nan 0.000 0.471 149 P HA 0.301 nan 4.420 nan 0.000 0.317 149 P C -1.080 176.171 177.300 -0.082 0.000 1.301 149 P CA -0.351 62.340 63.100 -0.680 0.000 0.799 149 P CB 1.530 32.707 31.700 -0.872 0.000 1.344 150 E N 0.326 120.317 120.200 -0.347 0.000 2.390 150 E HA 0.235 4.584 4.350 -0.001 0.000 0.261 150 E C -1.718 174.833 176.600 -0.082 0.000 1.076 150 E CA -0.692 55.578 56.400 -0.217 0.000 0.905 150 E CB -0.037 29.400 29.700 -0.439 0.000 0.984 150 E HN 0.444 nan 8.360 nan 0.000 0.427 151 P HA 0.401 nan 4.420 nan 0.000 0.310 151 P C -1.066 176.249 177.300 0.025 0.000 1.278 151 P CA -0.608 62.491 63.100 -0.003 0.000 0.892 151 P CB 1.446 33.118 31.700 -0.048 0.000 1.352 152 V N -3.663 116.193 119.914 -0.095 0.000 3.001 152 V HA 0.910 5.030 4.120 -0.001 0.000 0.314 152 V C -0.581 175.435 176.094 -0.129 0.000 1.099 152 V CA -0.750 61.444 62.300 -0.177 0.000 0.989 152 V CB 1.306 32.851 31.823 -0.462 0.000 1.040 152 V HN 0.776 nan 8.190 nan 0.000 0.434 153 T N 1.749 116.229 114.554 -0.123 0.000 2.840 153 T HA 0.746 5.096 4.350 -0.001 0.000 0.287 153 T C -0.713 173.909 174.700 -0.131 0.000 0.991 153 T CA -0.414 61.625 62.100 -0.101 0.000 0.964 153 T CB 1.418 70.240 68.868 -0.078 0.000 0.954 153 T HN 1.018 nan 8.240 nan 0.000 0.438 163 S N -0.779 114.942 115.700 0.034 0.000 3.146 163 S HA -0.191 4.278 4.470 -0.001 0.000 0.285 163 S C 1.187 175.798 174.600 0.019 0.000 1.293 163 S CA 2.071 60.277 58.200 0.010 0.000 1.137 163 S CB -1.216 61.989 63.200 0.010 0.000 1.357 163 S HN 1.135 nan 8.310 nan 0.000 0.678 164 G N -0.959 107.868 108.800 0.046 0.000 2.192 164 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.193 164 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.193 164 G C 0.666 175.595 174.900 0.049 0.000 0.999 164 G CA 0.610 45.738 45.100 0.045 0.000 0.659 164 G HN 0.788 nan 8.290 nan 0.000 0.503 165 S N -0.375 115.358 115.700 0.056 0.000 2.402 165 S HA 0.167 4.637 4.470 -0.001 0.000 0.229 165 S C 1.110 175.738 174.600 0.046 0.000 1.021 165 S CA 0.469 58.697 58.200 0.045 0.000 0.974 165 S CB 0.060 63.289 63.200 0.048 0.000 0.800 165 S HN 0.423 nan 8.310 nan 0.000 0.484 166 L N 2.691 123.960 121.223 0.077 0.000 2.270 166 L HA 0.229 4.568 4.340 -0.001 0.000 0.286 166 L C 0.847 177.744 176.870 0.046 0.000 1.059 166 L CA -0.371 54.500 54.840 0.052 0.000 0.839 166 L CB 0.896 43.001 42.059 0.077 0.000 1.221 166 L HN 0.282 nan 8.230 nan 0.000 0.431 167 S N -0.820 114.879 115.700 -0.001 0.000 2.564 167 S HA 0.147 4.617 4.470 -0.001 0.000 0.231 167 S C 0.774 175.333 174.600 -0.068 0.000 1.067 167 S CA -0.363 57.829 58.200 -0.015 0.000 0.908 167 S CB 0.449 63.643 63.200 -0.009 0.000 0.809 167 S HN 0.416 nan 8.310 nan 0.000 0.491 168 S N 1.661 117.312 115.700 -0.082 0.000 2.565 168 S HA 0.665 5.135 4.470 -0.001 0.000 0.274 168 S C 0.669 175.166 174.600 -0.171 0.000 1.309 168 S CA 0.151 58.284 58.200 -0.112 0.000 1.043 168 S CB 0.608 63.760 63.200 -0.080 0.000 0.939 168 S HN 1.166 nan 8.310 nan 0.000 0.504 172 H N 1.121 120.094 119.070 -0.161 0.000 2.970 172 H HA 0.567 5.123 4.556 -0.001 0.000 0.315 172 H C -0.534 174.506 175.328 -0.479 0.000 0.992 172 H CA -0.350 55.479 56.048 -0.366 0.000 1.363 172 H CB 1.829 31.314 29.762 -0.461 0.000 1.532 172 H HN 0.595 nan 8.280 nan 0.000 0.514 173 T N 4.700 119.099 114.554 -0.260 0.000 2.753 173 T HA 0.224 4.574 4.350 -0.001 0.000 0.297 173 T C -0.247 174.297 174.700 -0.260 0.000 0.981 173 T CA -0.544 61.474 62.100 -0.138 0.000 0.956 173 T CB -0.104 68.763 68.868 -0.003 0.000 0.936 173 T HN 0.234 nan 8.240 nan 0.000 0.463 174 F N 4.248 124.267 119.950 0.115 0.000 2.427 174 F HA 0.365 4.891 4.527 -0.001 0.000 0.352 174 F C -1.705 174.146 175.800 0.084 0.000 1.100 174 F CA -2.644 55.409 58.000 0.089 0.000 1.191 174 F CB -0.033 39.014 39.000 0.079 0.000 1.128 174 F HN 0.335 nan 8.300 nan 0.000 0.533 175 P HA 0.061 nan 4.420 nan 0.000 0.265 175 P C -0.626 176.783 177.300 0.181 0.000 1.187 175 P CA -0.145 63.047 63.100 0.153 0.000 0.766 175 P CB 0.440 32.215 31.700 0.124 0.000 0.820 176 A N 2.711 125.631 122.820 0.167 0.000 2.425 176 A HA 0.407 4.726 4.320 -0.001 0.000 0.242 176 A C -0.233 177.491 177.584 0.233 0.000 1.077 176 A CA 0.079 52.244 52.037 0.214 0.000 0.781 176 A CB 0.076 19.193 19.000 0.195 0.000 1.020 176 A HN 0.383 nan 8.150 nan 0.000 0.494 177 V N 2.401 122.452 119.914 0.227 0.000 2.760 177 V HA 0.286 4.405 4.120 -0.001 0.000 0.309 177 V C -0.244 175.877 176.094 0.045 0.000 1.077 177 V CA -0.489 61.899 62.300 0.146 0.000 0.910 177 V CB 1.817 33.691 31.823 0.085 0.000 1.008 177 V HN 0.780 nan 8.190 nan 0.000 0.424 178 L N 3.876 125.052 121.223 -0.079 0.000 2.315 178 L HA 0.399 4.738 4.340 -0.001 0.000 0.283 178 L C 0.374 177.155 176.870 -0.148 0.000 1.089 178 L CA 0.270 54.942 54.840 -0.281 0.000 0.833 178 L CB 0.835 42.690 42.059 -0.341 0.000 1.170 178 L HN 0.747 nan 8.230 nan 0.000 0.442 179 Q N 4.209 123.925 119.800 -0.141 0.000 2.721 179 Q HA 0.301 4.640 4.340 -0.001 0.000 0.257 179 Q C -0.660 175.286 176.000 -0.090 0.000 1.070 179 Q CA -0.168 55.586 55.803 -0.081 0.000 0.910 179 Q CB 0.623 29.335 28.738 -0.044 0.000 1.163 179 Q HN 0.874 nan 8.270 nan 0.000 0.501 184 L N 1.305 122.404 121.223 -0.206 0.000 2.362 184 L HA 0.472 4.811 4.340 -0.001 0.000 0.271 184 L C -0.732 175.953 176.870 -0.308 0.000 1.002 184 L CA -0.896 53.848 54.840 -0.161 0.000 0.818 184 L CB 1.569 43.588 42.059 -0.067 0.000 1.298 184 L HN -0.187 nan 8.230 nan 0.000 0.420 185 Y N 0.315 120.404 120.300 -0.352 0.000 2.307 185 Y HA 0.455 5.004 4.550 -0.001 0.000 0.324 185 Y C 0.480 176.123 175.900 -0.428 0.000 1.238 185 Y CA -0.140 57.639 58.100 -0.535 0.000 1.280 185 Y CB 1.728 39.571 38.460 -1.029 0.000 1.248 185 Y HN 0.397 nan 8.280 nan 0.000 0.508 186 T N 3.970 118.558 114.554 0.057 0.000 2.916 186 T HA 0.606 4.955 4.350 -0.001 0.000 0.298 186 T C -1.565 173.284 174.700 0.247 0.000 1.031 186 T CA -0.697 61.508 62.100 0.176 0.000 0.993 186 T CB 1.274 70.209 68.868 0.111 0.000 1.045 186 T HN 0.571 nan 8.240 nan 0.000 0.454 187 L N 2.276 123.672 121.223 0.287 0.000 2.424 187 L HA 0.904 5.243 4.340 -0.001 0.000 0.258 187 L C -0.997 175.998 176.870 0.208 0.000 0.995 187 L CA -0.395 54.595 54.840 0.249 0.000 0.821 187 L CB 2.084 44.296 42.059 0.255 0.000 1.383 187 L HN 0.833 nan 8.230 nan 0.000 0.410 188 S N 1.373 117.226 115.700 0.256 0.000 2.651 188 S HA 0.863 5.332 4.470 -0.001 0.000 0.279 188 S C -0.975 173.877 174.600 0.419 0.000 1.148 188 S CA -0.677 57.691 58.200 0.280 0.000 0.837 188 S CB 1.768 65.099 63.200 0.218 0.000 1.138 188 S HN 0.775 nan 8.310 nan 0.000 0.478 189 S N 0.263 116.216 115.700 0.420 0.000 2.537 189 S HA 0.786 5.256 4.470 -0.001 0.000 0.270 189 S C -1.312 173.592 174.600 0.506 0.000 1.142 189 S CA -0.295 58.181 58.200 0.461 0.000 0.870 189 S CB 1.415 64.871 63.200 0.426 0.000 1.112 189 S HN 1.616 nan 8.310 nan 0.000 0.466 190 S N 1.973 117.892 115.700 0.364 0.000 2.542 190 S HA 0.854 5.323 4.470 -0.001 0.000 0.293 190 S C -1.141 173.338 174.600 -0.201 0.000 1.089 190 S CA -0.720 57.567 58.200 0.144 0.000 0.961 190 S CB 1.578 64.921 63.200 0.237 0.000 1.062 190 S HN 1.075 nan 8.310 nan 0.000 0.483 191 V N 1.911 121.504 119.914 -0.535 0.000 2.709 191 V HA 0.736 4.856 4.120 -0.001 0.000 0.308 191 V C -1.028 174.794 176.094 -0.452 0.000 1.062 191 V CA -0.110 61.759 62.300 -0.718 0.000 0.901 191 V CB 2.221 33.214 31.823 -1.383 0.000 1.003 191 V HN 1.124 nan 8.190 nan 0.000 0.425 192 T N 6.433 120.800 114.554 -0.313 0.000 2.791 192 T HA 0.645 4.995 4.350 -0.001 0.000 0.288 192 T C -0.464 174.134 174.700 -0.171 0.000 0.999 192 T CA -0.287 61.693 62.100 -0.200 0.000 0.952 192 T CB 1.159 69.961 68.868 -0.109 0.000 0.938 192 T HN 0.997 nan 8.240 nan 0.000 0.444 193 V N 0.871 120.700 119.914 -0.143 0.000 3.074 193 V HA 0.874 4.993 4.120 -0.001 0.000 0.314 193 V C 0.513 176.595 176.094 -0.020 0.000 1.117 193 V CA -1.250 61.003 62.300 -0.078 0.000 1.014 193 V CB 1.342 33.129 31.823 -0.061 0.000 1.057 193 V HN 0.864 nan 8.190 nan 0.000 0.438 194 T N -0.387 114.171 114.554 0.006 0.000 2.802 194 T HA 0.194 4.544 4.350 -0.001 0.000 0.305 194 T C 1.276 176.015 174.700 0.065 0.000 1.053 194 T CA 0.354 62.470 62.100 0.026 0.000 1.058 194 T CB 0.856 69.737 68.868 0.022 0.000 0.988 194 T HN 1.657 nan 8.240 nan 0.000 0.539 195 S N 0.117 115.857 115.700 0.066 0.000 2.555 195 S HA 0.097 4.566 4.470 -0.001 0.000 0.230 195 S C 0.883 175.530 174.600 0.079 0.000 0.978 195 S CA -0.310 57.947 58.200 0.094 0.000 0.934 195 S CB -0.358 62.885 63.200 0.071 0.000 0.766 195 S HN 0.609 nan 8.310 nan 0.000 0.533 199 W N 4.520 125.817 121.300 -0.004 0.000 2.819 199 W HA 0.655 5.315 4.660 -0.001 0.000 0.337 199 W C -2.864 173.658 176.519 0.005 0.000 1.077 199 W CA -1.891 55.456 57.345 0.003 0.000 1.226 199 W CB 1.639 31.099 29.460 -0.000 0.000 1.419 199 W HN -0.117 nan 8.180 nan 0.000 0.502 203 Q N 1.841 121.629 119.800 -0.021 0.000 2.193 203 Q HA 0.679 5.019 4.340 -0.001 0.000 0.246 203 Q C -0.644 175.411 176.000 0.092 0.000 0.959 203 Q CA -0.191 55.634 55.803 0.036 0.000 0.904 203 Q CB 1.077 29.855 28.738 0.066 0.000 1.238 203 Q HN 0.317 nan 8.270 nan 0.000 0.469 204 S N 0.842 116.610 115.700 0.112 0.000 2.513 204 S HA 0.494 4.964 4.470 -0.001 0.000 0.276 204 S C 0.110 174.854 174.600 0.239 0.000 1.254 204 S CA -0.445 57.858 58.200 0.171 0.000 1.053 204 S CB 0.252 63.520 63.200 0.114 0.000 0.958 204 S HN 0.321 nan 8.310 nan 0.000 0.491 205 I N 3.087 123.861 120.570 0.339 0.000 2.439 205 I HA 0.320 4.490 4.170 -0.001 0.000 0.285 205 I C 0.007 176.306 176.117 0.303 0.000 1.021 205 I CA -0.221 61.265 61.300 0.309 0.000 1.091 205 I CB 1.901 40.049 38.000 0.246 0.000 1.242 205 I HN 0.520 nan 8.210 nan 0.000 0.439 209 N N 3.827 122.298 118.700 -0.382 0.000 2.424 209 N HA 0.691 5.430 4.740 -0.001 0.000 0.271 209 N C -0.970 174.393 175.510 -0.245 0.000 0.985 209 N CA -0.611 52.297 53.050 -0.237 0.000 0.921 209 N CB 2.010 40.400 38.487 -0.161 0.000 1.149 209 N HN 0.469 nan 8.380 nan 0.000 0.492 210 V N 1.105 120.901 119.914 -0.198 0.000 2.540 210 V HA 0.807 4.927 4.120 -0.001 0.000 0.302 210 V C -0.515 175.496 176.094 -0.138 0.000 1.035 210 V CA -0.781 61.406 62.300 -0.190 0.000 0.873 210 V CB 1.496 33.190 31.823 -0.214 0.000 0.992 210 V HN 0.804 nan 8.190 nan 0.000 0.428 211 A N 3.012 125.758 122.820 -0.124 0.000 2.330 211 A HA 0.674 4.994 4.320 -0.001 0.000 0.313 211 A C -0.740 176.814 177.584 -0.049 0.000 1.124 211 A CA -0.473 51.516 52.037 -0.080 0.000 0.774 211 A CB 0.756 19.710 19.000 -0.076 0.000 1.198 211 A HN 0.993 nan 8.150 nan 0.000 0.465 212 H N 4.761 123.742 119.070 -0.148 0.000 2.736 212 H HA 0.272 4.828 4.556 -0.001 0.000 0.271 212 H C -2.206 173.070 175.328 -0.087 0.000 1.184 212 H CA -1.990 53.967 56.048 -0.152 0.000 1.378 212 H CB 1.417 31.081 29.762 -0.162 0.000 1.428 212 H HN 0.384 nan 8.280 nan 0.000 0.500 213 P HA -0.247 nan 4.420 nan 0.000 0.217 213 P C 1.407 178.521 177.300 -0.310 0.000 1.162 213 P CA 2.372 65.331 63.100 -0.235 0.000 0.901 213 P CB 0.143 31.740 31.700 -0.172 0.000 0.793 214 A N -0.624 121.895 122.820 -0.501 0.000 2.076 214 A HA -0.171 4.148 4.320 -0.001 0.000 0.220 214 A C 2.035 179.473 177.584 -0.242 0.000 1.160 214 A CA 2.216 54.039 52.037 -0.357 0.000 0.653 214 A CB -1.252 17.552 19.000 -0.327 0.000 0.801 214 A HN 0.390 nan 8.150 nan 0.000 0.455 215 S N -2.677 112.850 115.700 -0.287 0.000 2.578 215 S HA 0.290 4.760 4.470 -0.001 0.000 0.231 215 S C 0.529 175.115 174.600 -0.025 0.000 0.994 215 S CA 0.735 58.914 58.200 -0.034 0.000 0.956 215 S CB -0.230 63.072 63.200 0.170 0.000 0.870 215 S HN 0.844 nan 8.310 nan 0.000 0.494 216 S N 0.799 116.455 115.700 -0.074 0.000 3.641 216 S HA -0.138 4.332 4.470 -0.001 0.000 0.346 216 S C 0.123 174.708 174.600 -0.024 0.000 1.074 216 S CA 1.009 59.180 58.200 -0.047 0.000 1.026 216 S CB -2.525 60.657 63.200 -0.030 0.000 0.908 216 S HN 0.752 nan 8.310 nan 0.000 0.479 217 T N 2.376 116.922 114.554 -0.012 0.000 2.837 217 T HA 0.525 4.874 4.350 -0.001 0.000 0.285 217 T C 0.076 174.764 174.700 -0.019 0.000 0.984 217 T CA -0.438 61.664 62.100 0.004 0.000 1.049 217 T CB 1.168 70.065 68.868 0.048 0.000 0.947 217 T HN 0.222 nan 8.240 nan 0.000 0.472 218 K N 2.625 123.007 120.400 -0.031 0.000 2.716 218 K HA 0.512 4.832 4.320 -0.001 0.000 0.249 218 K C -1.474 175.095 176.600 -0.051 0.000 1.004 218 K CA -0.556 55.703 56.287 -0.047 0.000 0.968 218 K CB 1.968 34.443 32.500 -0.042 0.000 1.214 218 K HN 0.296 nan 8.250 nan 0.000 0.476 219 V N 1.992 121.863 119.914 -0.071 0.000 2.628 219 V HA 0.387 4.507 4.120 -0.001 0.000 0.306 219 V C -0.623 175.417 176.094 -0.089 0.000 1.045 219 V CA -0.805 61.450 62.300 -0.074 0.000 0.905 219 V CB 2.077 33.845 31.823 -0.091 0.000 0.997 219 V HN 0.610 nan 8.190 nan 0.000 0.436 220 D N 2.762 123.121 120.400 -0.069 0.000 2.362 220 D HA 0.589 5.228 4.640 -0.001 0.000 0.247 220 D C -0.640 175.628 176.300 -0.052 0.000 1.050 220 D CA -0.583 53.375 54.000 -0.069 0.000 0.839 220 D CB 2.268 43.044 40.800 -0.041 0.000 1.283 220 D HN 0.335 nan 8.370 nan 0.000 0.477 221 K N 1.373 121.735 120.400 -0.063 0.000 2.579 221 K HA 0.232 4.551 4.320 -0.001 0.000 0.250 221 K C -0.780 175.835 176.600 0.024 0.000 0.952 221 K CA -0.650 55.624 56.287 -0.021 0.000 0.857 221 K CB 1.235 33.710 32.500 -0.042 0.000 1.123 221 K HN 0.139 nan 8.250 nan 0.000 0.433 222 K N 5.451 125.892 120.400 0.067 0.000 2.298 222 K HA 0.225 4.545 4.320 -0.001 0.000 0.280 222 K C -0.008 176.697 176.600 0.175 0.000 1.032 222 K CA -0.530 55.831 56.287 0.124 0.000 0.958 222 K CB 0.491 33.060 32.500 0.114 0.000 0.978 222 K HN 0.469 nan 8.250 nan 0.000 0.472 227 P HA 0.113 nan 4.420 nan 0.000 0.270 227 P C -0.624 176.764 177.300 0.147 0.000 1.223 227 P CA -0.017 63.218 63.100 0.226 0.000 0.785 227 P CB 0.960 32.613 31.700 -0.077 0.000 0.923 228 R N 0.000 120.586 120.500 0.143 0.000 2.786 228 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 228 R CA 0.000 56.155 56.100 0.092 0.000 0.921 228 R CB 0.000 30.354 30.300 0.091 0.000 0.687 228 R HN 0.000 nan 8.270 nan 0.000 0.535