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 2v4o_1_A DATA FIRST_RESID 0 DATA SEQUENCE SMRILLSNDD GVHAPGIQTL AKALREFADV QVVAPDRNRS GASNSLTLES DATA SEQUENCE SLRTFTFDNG DIAVQMGTPT DCVYLGVNAL MRPRPDIVVS GINAGPNLGD DATA SEQUENCE DVIYSGTVAA AMEGRHLGFP ALAVSLNGYQ HYDTAAAVTC ALLRGLSREP DATA SEQUENCE LRTGRILNVN VPDLPLAQVK GIRVTRCGSR HPADKVIPQE DPRGNTLYWI DATA SEQUENCE GPPGDKYDAG PDTDFAAVDE GYVSVTPLHV DLTAHSAHDV VSDWLDSVGV DATA SEQUENCE GTQW 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.632 174.600 0.053 0.000 1.055 0 S CA 0.000 58.228 58.200 0.046 0.000 1.107 0 S CB 0.000 63.234 63.200 0.057 0.000 0.593 1 M N 4.161 123.792 119.600 0.052 0.000 2.435 1 M HA 0.192 4.672 4.480 0.000 0.000 0.338 1 M C -0.646 175.657 176.300 0.005 0.000 1.628 1 M CA 0.376 55.700 55.300 0.039 0.000 1.215 1 M CB 0.061 32.661 32.600 0.002 0.000 1.905 1 M HN 0.077 nan 8.290 nan 0.000 0.457 2 R N 4.620 125.141 120.500 0.034 0.000 2.196 2 R HA 0.416 4.756 4.340 0.000 0.000 0.340 2 R C -1.005 175.302 176.300 0.012 0.000 1.043 2 R CA -0.381 55.728 56.100 0.014 0.000 0.883 2 R CB 0.530 30.848 30.300 0.029 0.000 1.078 2 R HN 0.518 nan 8.270 nan 0.000 0.462 3 I N 4.415 124.970 120.570 -0.024 0.000 2.359 3 I HA 0.248 4.418 4.170 0.000 0.000 0.294 3 I C 0.246 176.355 176.117 -0.013 0.000 0.987 3 I CA -0.938 60.348 61.300 -0.023 0.000 1.225 3 I CB 1.451 39.413 38.000 -0.063 0.000 1.366 3 I HN 0.573 nan 8.210 nan 0.000 0.466 4 L N 6.228 127.454 121.223 0.005 0.000 2.257 4 L HA 0.591 4.931 4.340 0.000 0.000 0.290 4 L C -0.743 176.130 176.870 0.006 0.000 1.044 4 L CA -0.580 54.265 54.840 0.008 0.000 0.810 4 L CB 0.993 43.064 42.059 0.019 0.000 1.193 4 L HN 0.669 nan 8.230 nan 0.000 0.425 5 L N 5.186 126.408 121.223 -0.001 0.000 2.294 5 L HA 0.514 4.854 4.340 0.000 0.000 0.283 5 L C -0.308 176.564 176.870 0.004 0.000 1.015 5 L CA 0.601 55.439 54.840 -0.004 0.000 0.831 5 L CB 1.455 43.502 42.059 -0.021 0.000 1.217 5 L HN 0.634 nan 8.230 nan 0.000 0.420 6 S N 3.746 119.453 115.700 0.012 0.000 2.798 6 S HA 0.872 5.342 4.470 0.000 0.000 0.312 6 S C -0.737 173.872 174.600 0.015 0.000 1.122 6 S CA -0.450 57.760 58.200 0.017 0.000 0.949 6 S CB 1.178 64.396 63.200 0.030 0.000 1.235 6 S HN 0.953 nan 8.310 nan 0.000 0.552 7 N N -0.093 118.618 118.700 0.019 0.000 3.387 7 N HA 0.233 4.973 4.740 0.000 0.000 0.294 7 N C -1.377 174.152 175.510 0.031 0.000 1.519 7 N CA -0.195 52.870 53.050 0.025 0.000 0.875 7 N CB 0.114 38.610 38.487 0.015 0.000 1.657 7 N HN 0.531 nan 8.380 nan 0.000 0.527 8 D N -2.239 118.185 120.400 0.039 0.000 2.474 8 D HA 0.171 4.811 4.640 0.000 0.000 0.213 8 D C -0.239 176.085 176.300 0.040 0.000 1.120 8 D CA 0.242 54.267 54.000 0.042 0.000 0.836 8 D CB -0.042 40.790 40.800 0.052 0.000 1.019 8 D HN 0.432 nan 8.370 nan 0.000 0.507 9 D N 0.861 121.281 120.400 0.034 0.000 2.347 9 D HA 0.280 4.920 4.640 0.000 0.000 0.213 9 D C 1.157 177.466 176.300 0.015 0.000 0.985 9 D CA 1.282 55.300 54.000 0.029 0.000 0.879 9 D CB 0.619 41.437 40.800 0.030 0.000 0.919 9 D HN 0.452 nan 8.370 nan 0.000 0.526 10 G N -0.096 108.705 108.800 0.002 0.000 2.484 10 G HA2 -0.205 3.755 3.960 0.000 0.000 0.685 10 G HA3 -0.205 3.755 3.960 0.000 0.000 0.685 10 G C 0.346 175.201 174.900 -0.076 0.000 1.294 10 G CA -0.337 44.754 45.100 -0.017 0.000 0.879 10 G HN 0.026 nan 8.290 nan 0.000 0.646 11 V N 0.854 120.672 119.914 -0.161 0.000 2.720 11 V HA -0.086 4.034 4.120 0.000 0.000 0.256 11 V C 1.952 177.816 176.094 -0.383 0.000 1.082 11 V CA 2.495 64.628 62.300 -0.279 0.000 1.101 11 V CB -0.541 31.069 31.823 -0.356 0.000 0.693 11 V HN 0.749 nan 8.190 nan 0.000 0.479 12 H N -0.296 118.698 119.070 -0.127 0.000 2.551 12 H HA 0.453 5.009 4.556 0.000 0.000 0.271 12 H C 0.986 176.232 175.328 -0.136 0.000 0.984 12 H CA 0.419 56.370 56.048 -0.160 0.000 1.164 12 H CB -0.168 29.504 29.762 -0.150 0.000 1.437 12 H HN 0.529 nan 8.280 nan 0.000 0.550 13 A N 2.227 125.025 122.820 -0.036 0.000 2.407 13 A HA 0.202 4.522 4.320 0.000 0.000 0.248 13 A C -1.104 176.377 177.584 -0.172 0.000 1.082 13 A CA -1.034 50.953 52.037 -0.083 0.000 0.785 13 A CB 0.507 19.466 19.000 -0.068 0.000 1.020 13 A HN 0.016 nan 8.150 nan 0.000 0.489 14 P HA -0.068 nan 4.420 nan 0.000 0.222 14 P C 1.515 178.428 177.300 -0.644 0.000 1.147 14 P CA 1.628 64.486 63.100 -0.402 0.000 0.790 14 P CB 0.074 31.516 31.700 -0.430 0.000 0.780 15 G N -0.271 108.117 108.800 -0.687 0.000 2.408 15 G HA2 -0.225 3.735 3.960 0.000 0.000 0.217 15 G HA3 -0.225 3.735 3.960 0.000 0.000 0.217 15 G C 1.675 176.475 174.900 -0.166 0.000 1.150 15 G CA 0.524 45.338 45.100 -0.477 0.000 0.776 15 G HN 0.285 nan 8.290 nan 0.000 0.542 16 I N -0.313 120.176 120.570 -0.134 0.000 2.400 16 I HA 0.010 4.180 4.170 0.000 0.000 0.248 16 I C 2.813 178.877 176.117 -0.090 0.000 1.109 16 I CA 1.350 62.603 61.300 -0.078 0.000 1.425 16 I CB -0.200 37.761 38.000 -0.065 0.000 1.094 16 I HN 0.236 nan 8.210 nan 0.000 0.425 17 Q N 0.305 120.033 119.800 -0.120 0.000 2.084 17 Q HA -0.200 4.140 4.340 0.000 0.000 0.202 17 Q C 2.459 178.406 176.000 -0.088 0.000 0.978 17 Q CA 2.468 58.209 55.803 -0.103 0.000 0.844 17 Q CB -1.337 27.335 28.738 -0.109 0.000 0.898 17 Q HN 0.771 nan 8.270 nan 0.000 0.426 18 T N -0.124 114.362 114.554 -0.114 0.000 2.867 18 T HA -0.117 4.233 4.350 0.000 0.000 0.268 18 T C 1.816 176.506 174.700 -0.018 0.000 1.057 18 T CA 0.762 62.825 62.100 -0.061 0.000 1.136 18 T CB -0.066 68.771 68.868 -0.051 0.000 0.874 18 T HN 0.087 nan 8.240 nan 0.000 0.466 19 L N 1.550 122.761 121.223 -0.020 0.000 2.044 19 L HA 0.344 4.684 4.340 0.000 0.000 0.205 19 L C 2.926 179.783 176.870 -0.022 0.000 1.075 19 L CA 1.794 56.636 54.840 0.004 0.000 0.747 19 L CB -1.555 40.513 42.059 0.014 0.000 0.903 19 L HN 0.375 nan 8.230 nan 0.000 0.435 20 A N -0.574 122.221 122.820 -0.042 0.000 1.884 20 A HA -0.346 3.974 4.320 0.000 0.000 0.219 20 A C 2.545 180.093 177.584 -0.059 0.000 1.197 20 A CA 2.648 54.651 52.037 -0.056 0.000 0.637 20 A CB -1.052 17.914 19.000 -0.057 0.000 0.827 20 A HN 0.339 nan 8.150 nan 0.000 0.450 21 K N -0.783 119.592 120.400 -0.042 0.000 2.020 21 K HA -0.117 4.203 4.320 0.000 0.000 0.212 21 K C 2.400 178.989 176.600 -0.018 0.000 1.050 21 K CA 1.817 58.086 56.287 -0.029 0.000 0.929 21 K CB -1.205 31.285 32.500 -0.017 0.000 0.714 21 K HN 0.835 nan 8.250 nan 0.000 0.443 22 A N 0.409 123.233 122.820 0.006 0.000 1.908 22 A HA -0.062 4.259 4.320 0.000 0.000 0.218 22 A C 2.179 179.780 177.584 0.029 0.000 1.181 22 A CA 1.885 53.954 52.037 0.054 0.000 0.627 22 A CB -0.566 18.486 19.000 0.086 0.000 0.818 22 A HN 0.399 nan 8.150 nan 0.000 0.445 23 L N -0.887 120.277 121.223 -0.098 0.000 2.093 23 L HA 0.029 4.369 4.340 0.000 0.000 0.208 23 L C 2.368 178.904 176.870 -0.555 0.000 1.085 23 L CA 1.694 56.289 54.840 -0.408 0.000 0.755 23 L CB -0.965 40.919 42.059 -0.291 0.000 0.904 23 L HN 0.359 nan 8.230 nan 0.000 0.435 24 R N 0.132 120.475 120.500 -0.262 0.000 2.339 24 R HA -0.098 4.242 4.340 0.000 0.000 0.199 24 R C 1.589 177.797 176.300 -0.153 0.000 1.018 24 R CA 0.555 56.536 56.100 -0.199 0.000 1.036 24 R CB 0.084 30.319 30.300 -0.107 0.000 0.899 24 R HN 0.595 nan 8.270 nan 0.000 0.473 25 E N -0.709 119.416 120.200 -0.125 0.000 2.481 25 E HA -0.037 4.313 4.350 0.000 0.000 0.198 25 E C 0.185 176.854 176.600 0.116 0.000 1.027 25 E CA -0.005 56.401 56.400 0.010 0.000 0.900 25 E CB 0.297 30.040 29.700 0.072 0.000 0.993 25 E HN 0.469 nan 8.360 nan 0.000 0.482 26 F N -1.587 118.357 119.950 -0.010 0.000 2.974 26 F HA 0.676 5.203 4.527 0.000 0.000 0.357 26 F C -0.032 175.759 175.800 -0.016 0.000 1.114 26 F CA -0.642 57.350 58.000 -0.012 0.000 1.099 26 F CB 0.552 39.543 39.000 -0.016 0.000 1.205 26 F HN 0.075 nan 8.300 nan 0.000 0.535 27 A N 0.223 122.743 122.820 -0.500 0.000 2.527 27 A HA 0.628 4.948 4.320 0.000 0.000 0.293 27 A C -1.889 175.556 177.584 -0.231 0.000 1.117 27 A CA -0.623 51.184 52.037 -0.383 0.000 0.723 27 A CB 1.112 19.724 19.000 -0.648 0.000 1.313 27 A HN 0.180 nan 8.150 nan 0.000 0.411 28 D N 0.021 120.338 120.400 -0.139 0.000 2.329 28 D HA 0.532 5.172 4.640 0.000 0.000 0.232 28 D C -0.983 175.264 176.300 -0.089 0.000 1.088 28 D CA 0.309 54.257 54.000 -0.087 0.000 0.835 28 D CB 1.307 42.081 40.800 -0.042 0.000 1.078 28 D HN 0.245 nan 8.370 nan 0.000 0.495 29 V N 3.232 123.095 119.914 -0.084 0.000 2.604 29 V HA 0.479 4.599 4.120 0.000 0.000 0.305 29 V C -0.530 175.540 176.094 -0.041 0.000 1.043 29 V CA -0.804 61.451 62.300 -0.075 0.000 0.888 29 V CB 1.788 33.552 31.823 -0.098 0.000 0.995 29 V HN 0.434 nan 8.190 nan 0.000 0.429 30 Q N 3.348 123.132 119.800 -0.026 0.000 2.327 30 Q HA 0.556 4.896 4.340 0.000 0.000 0.270 30 Q C -1.355 174.643 176.000 -0.003 0.000 1.022 30 Q CA -0.309 55.488 55.803 -0.009 0.000 0.773 30 Q CB 1.966 30.703 28.738 -0.002 0.000 1.251 30 Q HN 0.548 nan 8.270 nan 0.000 0.457 31 V N 4.719 124.635 119.914 0.004 0.000 2.488 31 V HA 0.467 4.587 4.120 0.000 0.000 0.277 31 V C -0.501 175.612 176.094 0.032 0.000 1.046 31 V CA -0.358 61.947 62.300 0.008 0.000 0.986 31 V CB 1.362 33.182 31.823 -0.005 0.000 0.989 31 V HN 0.651 nan 8.190 nan 0.000 0.475 32 V N 4.782 124.714 119.914 0.030 0.000 2.462 32 V HA 0.854 4.974 4.120 0.000 0.000 0.288 32 V C 0.011 176.129 176.094 0.041 0.000 1.020 32 V CA -0.158 62.169 62.300 0.045 0.000 0.857 32 V CB 1.266 33.114 31.823 0.042 0.000 1.013 32 V HN 1.045 nan 8.190 nan 0.000 0.431 33 A N 6.424 129.270 122.820 0.045 0.000 2.593 33 A HA 1.048 5.368 4.320 0.000 0.000 0.290 33 A C -3.245 174.361 177.584 0.037 0.000 1.126 33 A CA -1.759 50.295 52.037 0.028 0.000 0.695 33 A CB 2.203 21.199 19.000 -0.006 0.000 1.290 33 A HN 0.538 nan 8.150 nan 0.000 0.414 34 P HA 0.171 nan 4.420 nan 0.000 0.272 34 P C -0.399 176.920 177.300 0.032 0.000 1.240 34 P CA 0.148 63.271 63.100 0.037 0.000 0.791 34 P CB 0.536 32.257 31.700 0.035 0.000 0.978 35 D N 0.343 120.774 120.400 0.051 0.000 2.348 35 D HA -0.012 4.628 4.640 0.000 0.000 0.211 35 D C 0.557 176.901 176.300 0.072 0.000 0.998 35 D CA 0.637 54.678 54.000 0.068 0.000 0.873 35 D CB 0.082 40.928 40.800 0.076 0.000 0.925 35 D HN 0.430 nan 8.370 nan 0.000 0.524 36 R N -1.024 119.508 120.500 0.053 0.000 2.846 36 R HA 0.406 4.746 4.340 0.000 0.000 0.263 36 R C -1.267 175.059 176.300 0.043 0.000 1.080 36 R CA -1.005 55.127 56.100 0.054 0.000 0.961 36 R CB 0.260 30.589 30.300 0.048 0.000 1.231 36 R HN -0.144 nan 8.270 nan 0.000 0.465 37 N N -0.236 118.489 118.700 0.042 0.000 2.442 37 N HA 0.093 4.833 4.740 0.000 0.000 0.265 37 N C -0.401 175.137 175.510 0.046 0.000 1.138 37 N CA -0.365 52.709 53.050 0.040 0.000 0.956 37 N CB 0.709 39.219 38.487 0.038 0.000 1.067 37 N HN 0.450 nan 8.380 nan 0.000 0.474 38 R N 1.787 122.316 120.500 0.047 0.000 2.748 38 R HA 0.296 4.636 4.340 0.000 0.000 0.395 38 R C -0.843 175.493 176.300 0.059 0.000 1.128 38 R CA -0.330 55.800 56.100 0.051 0.000 1.042 38 R CB -0.047 30.281 30.300 0.046 0.000 1.392 38 R HN 0.450 nan 8.270 nan 0.000 0.582 39 S N -0.903 114.835 115.700 0.063 0.000 2.576 39 S HA 0.425 4.895 4.470 0.000 0.000 0.276 39 S C 1.178 175.825 174.600 0.078 0.000 1.339 39 S CA 0.462 58.705 58.200 0.072 0.000 1.039 39 S CB 1.294 64.538 63.200 0.072 0.000 0.902 39 S HN 0.578 nan 8.310 nan 0.000 0.516 40 G N 0.924 109.777 108.800 0.089 0.000 2.176 40 G HA2 -0.244 3.716 3.960 0.000 0.000 0.253 40 G HA3 -0.244 3.716 3.960 0.000 0.000 0.253 40 G C 0.801 175.767 174.900 0.111 0.000 0.979 40 G CA 0.302 45.464 45.100 0.103 0.000 0.641 40 G HN 1.050 nan 8.290 nan 0.000 0.530 41 A N -0.302 122.572 122.820 0.090 0.000 2.119 41 A HA 0.532 4.852 4.320 0.000 0.000 0.217 41 A C 1.774 179.403 177.584 0.075 0.000 1.153 41 A CA 1.799 53.881 52.037 0.074 0.000 0.692 41 A CB -0.362 18.673 19.000 0.058 0.000 0.799 41 A HN 2.307 nan 8.150 nan 0.000 0.458 42 S N -0.865 114.889 115.700 0.089 0.000 2.962 42 S HA -0.251 4.219 4.470 0.000 0.000 0.632 42 S C 0.537 175.160 174.600 0.038 0.000 3.058 42 S CA 0.757 58.996 58.200 0.065 0.000 3.371 42 S CB -1.313 61.923 63.200 0.060 0.000 0.324 42 S HN 0.710 nan 8.310 nan 0.000 1.722 43 N N 1.572 120.282 118.700 0.017 0.000 2.601 43 N HA 0.017 4.757 4.740 0.000 0.000 0.201 43 N C 0.352 175.868 175.510 0.010 0.000 1.355 43 N CA 0.735 53.793 53.050 0.013 0.000 0.880 43 N CB -0.712 37.776 38.487 0.002 0.000 1.071 43 N HN 0.690 nan 8.380 nan 0.000 0.454 44 S N 0.921 116.632 115.700 0.018 0.000 2.572 44 S HA 0.408 4.878 4.470 0.000 0.000 0.279 44 S C 0.195 174.796 174.600 0.001 0.000 1.341 44 S CA -0.617 57.590 58.200 0.011 0.000 1.043 44 S CB 1.007 64.219 63.200 0.020 0.000 0.887 44 S HN 0.345 nan 8.310 nan 0.000 0.516 45 L N -1.048 120.166 121.223 -0.015 0.000 2.424 45 L HA 0.690 5.030 4.340 0.000 0.000 0.258 45 L C -0.899 175.951 176.870 -0.033 0.000 0.995 45 L CA -1.035 53.785 54.840 -0.032 0.000 0.821 45 L CB 1.847 43.861 42.059 -0.074 0.000 1.383 45 L HN 0.510 nan 8.230 nan 0.000 0.410 46 T N 3.262 117.798 114.554 -0.030 0.000 2.738 46 T HA 0.330 4.680 4.350 0.000 0.000 0.294 46 T C 0.710 175.387 174.700 -0.038 0.000 0.914 46 T CA -0.135 61.951 62.100 -0.022 0.000 1.052 46 T CB 0.911 69.775 68.868 -0.006 0.000 0.897 46 T HN 0.426 nan 8.240 nan 0.000 0.522 47 L N 2.388 123.591 121.223 -0.034 0.000 2.537 47 L HA 0.285 4.625 4.340 0.000 0.000 0.224 47 L C 1.985 178.842 176.870 -0.022 0.000 1.065 47 L CA 1.045 55.862 54.840 -0.038 0.000 0.860 47 L CB -0.123 41.913 42.059 -0.039 0.000 1.086 47 L HN 0.509 nan 8.230 nan 0.000 0.482 48 E N -1.134 119.058 120.200 -0.013 0.000 2.476 48 E HA 0.271 4.621 4.350 0.000 0.000 0.196 48 E C -0.023 176.575 176.600 -0.002 0.000 1.029 48 E CA 0.074 56.469 56.400 -0.007 0.000 0.896 48 E CB 0.866 30.562 29.700 -0.005 0.000 1.012 48 E HN 0.096 nan 8.360 nan 0.000 0.475 49 S N 0.256 115.955 115.700 -0.001 0.000 2.569 49 S HA 0.354 4.824 4.470 0.000 0.000 0.280 49 S C -0.233 174.371 174.600 0.007 0.000 1.111 49 S CA -0.718 57.484 58.200 0.004 0.000 0.887 49 S CB 1.903 65.107 63.200 0.006 0.000 1.095 49 S HN 0.199 nan 8.310 nan 0.000 0.476 50 S N 1.369 117.076 115.700 0.012 0.000 2.632 50 S HA 0.698 5.168 4.470 0.000 0.000 0.267 50 S C -0.545 174.068 174.600 0.022 0.000 1.276 50 S CA -0.602 57.609 58.200 0.019 0.000 0.998 50 S CB 0.048 63.259 63.200 0.019 0.000 0.953 50 S HN 0.497 nan 8.310 nan 0.000 0.547 51 L N 1.153 122.394 121.223 0.030 0.000 2.329 51 L HA 0.578 4.918 4.340 0.000 0.000 0.279 51 L C 0.463 177.354 176.870 0.036 0.000 1.014 51 L CA -0.589 54.272 54.840 0.035 0.000 0.814 51 L CB 1.567 43.652 42.059 0.044 0.000 1.257 51 L HN 0.698 nan 8.230 nan 0.000 0.424 52 R N 1.024 121.547 120.500 0.038 0.000 2.368 52 R HA 0.550 4.890 4.340 0.000 0.000 0.302 52 R C -0.465 175.867 176.300 0.054 0.000 1.002 52 R CA -0.369 55.756 56.100 0.041 0.000 0.929 52 R CB 1.469 31.796 30.300 0.044 0.000 1.073 52 R HN 0.784 nan 8.270 nan 0.000 0.464 53 T N 0.207 114.788 114.554 0.046 0.000 2.952 53 T HA 0.516 4.866 4.350 0.000 0.000 0.286 53 T C -0.686 174.058 174.700 0.075 0.000 1.024 53 T CA -0.609 61.524 62.100 0.055 0.000 1.029 53 T CB 1.223 70.103 68.868 0.020 0.000 1.094 53 T HN 0.440 nan 8.240 nan 0.000 0.515 54 F N 0.600 120.480 119.950 -0.117 0.000 2.561 54 F HA 0.560 5.087 4.527 0.000 0.000 0.313 54 F C -0.724 174.874 175.800 -0.336 0.000 1.126 54 F CA -0.419 57.438 58.000 -0.238 0.000 0.918 54 F CB 2.251 41.067 39.000 -0.307 0.000 1.199 54 F HN 0.760 nan 8.300 nan 0.000 0.444 55 T N 6.292 120.356 114.554 -0.817 0.000 2.779 55 T HA 0.492 4.842 4.350 0.000 0.000 0.280 55 T C -0.557 173.779 174.700 -0.608 0.000 0.987 55 T CA -0.224 61.586 62.100 -0.484 0.000 0.966 55 T CB 0.580 69.272 68.868 -0.294 0.000 0.933 55 T HN 0.280 nan 8.240 nan 0.000 0.442 56 F N 1.111 121.080 119.950 0.032 0.000 2.368 56 F HA 0.292 4.819 4.527 0.000 0.000 0.315 56 F C 1.489 177.305 175.800 0.027 0.000 1.145 56 F CA -0.900 57.169 58.000 0.116 0.000 1.095 56 F CB 0.432 39.540 39.000 0.180 0.000 1.286 56 F HN 0.559 nan 8.300 nan 0.000 0.530 57 D N -0.757 119.788 120.400 0.241 0.000 2.269 57 D HA -0.152 4.488 4.640 0.000 0.000 0.208 57 D C 1.382 177.742 176.300 0.099 0.000 0.963 57 D CA 0.762 54.831 54.000 0.114 0.000 0.864 57 D CB -0.430 40.421 40.800 0.086 0.000 0.936 57 D HN 0.413 nan 8.370 nan 0.000 0.505 58 N N 0.643 119.422 118.700 0.131 0.000 2.521 58 N HA -0.022 4.718 4.740 0.000 0.000 0.188 58 N C 1.519 177.074 175.510 0.074 0.000 1.146 58 N CA 0.928 54.025 53.050 0.079 0.000 0.893 58 N CB 0.118 38.638 38.487 0.055 0.000 0.975 58 N HN 0.285 nan 8.380 nan 0.000 0.451 59 G N -0.109 108.751 108.800 0.099 0.000 2.225 59 G HA2 -0.276 3.684 3.960 0.000 0.000 0.254 59 G HA3 -0.276 3.684 3.960 0.000 0.000 0.254 59 G C -0.359 174.606 174.900 0.108 0.000 0.988 59 G CA 0.257 45.400 45.100 0.072 0.000 0.625 59 G HN 0.495 nan 8.290 nan 0.000 0.527 60 D N 0.348 120.848 120.400 0.166 0.000 2.478 60 D HA 0.403 5.043 4.640 0.000 0.000 0.234 60 D C 0.647 177.127 176.300 0.299 0.000 1.154 60 D CA 0.517 54.630 54.000 0.188 0.000 0.874 60 D CB 0.914 41.790 40.800 0.127 0.000 1.198 60 D HN 0.308 nan 8.370 nan 0.000 0.455 61 I N 0.745 121.436 120.570 0.202 0.000 2.474 61 I HA 0.660 4.830 4.170 0.000 0.000 0.294 61 I C 0.331 176.573 176.117 0.208 0.000 1.005 61 I CA -1.045 60.356 61.300 0.168 0.000 1.113 61 I CB 1.114 39.158 38.000 0.073 0.000 1.289 61 I HN 0.587 nan 8.210 nan 0.000 0.436 62 A N 4.103 127.067 122.820 0.240 0.000 2.342 62 A HA 0.812 5.132 4.320 0.000 0.000 0.323 62 A C -0.565 177.097 177.584 0.129 0.000 1.125 62 A CA -0.559 51.597 52.037 0.199 0.000 0.785 62 A CB 1.291 20.462 19.000 0.285 0.000 1.221 62 A HN 0.792 nan 8.150 nan 0.000 0.463 63 V N 3.241 123.211 119.914 0.095 0.000 2.372 63 V HA 0.116 4.236 4.120 0.000 0.000 0.261 63 V C 0.691 176.826 176.094 0.069 0.000 1.055 63 V CA -0.164 62.182 62.300 0.076 0.000 0.930 63 V CB 0.417 32.280 31.823 0.066 0.000 1.031 63 V HN 1.006 nan 8.190 nan 0.000 0.479 64 Q N 4.899 124.741 119.800 0.069 0.000 2.264 64 Q HA 0.071 4.411 4.340 0.000 0.000 0.296 64 Q C 0.877 176.902 176.000 0.041 0.000 1.103 64 Q CA 0.511 56.344 55.803 0.051 0.000 0.967 64 Q CB -0.067 28.701 28.738 0.050 0.000 1.090 64 Q HN 0.717 nan 8.270 nan 0.000 0.379 65 M N 1.838 121.459 119.600 0.036 0.000 2.811 65 M HA -0.258 4.222 4.480 0.000 0.000 0.183 65 M C 0.378 176.697 176.300 0.033 0.000 0.618 65 M CA 1.102 56.421 55.300 0.031 0.000 0.633 65 M CB -1.376 31.238 32.600 0.024 0.000 2.305 65 M HN 0.715 nan 8.290 nan 0.000 0.472 66 G N 0.845 109.669 108.800 0.040 0.000 2.441 66 G HA2 0.405 4.365 3.960 0.000 0.000 0.243 66 G HA3 0.405 4.365 3.960 0.000 0.000 0.243 66 G C 0.463 175.388 174.900 0.040 0.000 1.281 66 G CA 0.153 45.278 45.100 0.042 0.000 0.854 66 G HN 0.503 nan 8.290 nan 0.000 0.560 67 T N 0.879 115.455 114.554 0.037 0.000 2.882 67 T HA 0.352 4.702 4.350 0.000 0.000 0.287 67 T C -1.322 173.405 174.700 0.045 0.000 1.014 67 T CA -1.367 60.755 62.100 0.038 0.000 1.049 67 T CB 1.869 70.755 68.868 0.030 0.000 1.001 67 T HN 0.163 nan 8.240 nan 0.000 0.525 68 P HA -0.130 nan 4.420 nan 0.000 0.216 68 P C 1.699 179.034 177.300 0.058 0.000 1.157 68 P CA 1.474 64.603 63.100 0.050 0.000 0.880 68 P CB -0.317 31.412 31.700 0.048 0.000 0.791 69 T N -0.541 114.046 114.554 0.055 0.000 2.622 69 T HA -0.174 4.176 4.350 0.000 0.000 0.266 69 T C 1.353 176.105 174.700 0.088 0.000 1.047 69 T CA 1.786 63.925 62.100 0.065 0.000 1.159 69 T CB -1.259 67.632 68.868 0.039 0.000 0.863 69 T HN 0.142 nan 8.240 nan 0.000 0.422 70 D N 0.528 120.964 120.400 0.059 0.000 2.191 70 D HA -0.137 4.503 4.640 0.000 0.000 0.190 70 D C 2.333 178.704 176.300 0.119 0.000 1.007 70 D CA 1.104 55.148 54.000 0.074 0.000 0.865 70 D CB -0.665 40.164 40.800 0.049 0.000 0.929 70 D HN 0.393 nan 8.370 nan 0.000 0.447 71 C N -0.005 119.351 119.300 0.093 0.000 2.453 71 C HA -0.069 4.391 4.460 0.000 0.000 0.277 71 C C 2.974 178.020 174.990 0.093 0.000 1.262 71 C CA 0.275 59.344 59.018 0.085 0.000 1.718 71 C CB -0.759 27.019 27.740 0.064 0.000 2.031 71 C HN 0.195 nan 8.230 nan 0.000 0.480 72 V N -0.719 119.255 119.914 0.101 0.000 2.591 72 V HA -0.181 3.939 4.120 0.000 0.000 0.249 72 V C 1.996 178.165 176.094 0.124 0.000 1.053 72 V CA 1.713 64.069 62.300 0.094 0.000 1.068 72 V CB -0.982 30.890 31.823 0.082 0.000 0.689 72 V HN 0.580 nan 8.190 nan 0.000 0.462 73 Y N 0.373 120.697 120.300 0.039 0.000 2.128 73 Y HA -0.251 4.299 4.550 0.000 0.000 0.284 73 Y C 2.211 178.132 175.900 0.035 0.000 1.154 73 Y CA 1.760 59.885 58.100 0.042 0.000 1.149 73 Y CB -0.104 38.380 38.460 0.040 0.000 0.976 73 Y HN 0.163 nan 8.280 nan 0.000 0.505 74 L N -0.063 121.272 121.223 0.187 0.000 2.156 74 L HA 0.002 4.342 4.340 0.000 0.000 0.208 74 L C 2.573 179.454 176.870 0.018 0.000 1.095 74 L CA 1.789 56.686 54.840 0.096 0.000 0.770 74 L CB -1.383 40.752 42.059 0.125 0.000 0.914 74 L HN 0.366 nan 8.230 nan 0.000 0.439 75 G N -0.855 107.963 108.800 0.031 0.000 2.511 75 G HA2 -0.266 3.694 3.960 0.000 0.000 0.216 75 G HA3 -0.266 3.694 3.960 0.000 0.000 0.216 75 G C 1.689 176.580 174.900 -0.016 0.000 1.218 75 G CA 1.409 46.517 45.100 0.013 0.000 0.788 75 G HN 0.371 nan 8.290 nan 0.000 0.560 76 V N 0.012 119.906 119.914 -0.033 0.000 2.667 76 V HA -0.008 4.112 4.120 0.000 0.000 0.252 76 V C 1.795 177.834 176.094 -0.093 0.000 1.065 76 V CA 2.289 64.560 62.300 -0.049 0.000 1.083 76 V CB -0.363 31.442 31.823 -0.031 0.000 0.692 76 V HN 0.329 nan 8.190 nan 0.000 0.468 77 N N -0.044 118.560 118.700 -0.161 0.000 2.282 77 N HA 0.367 5.107 4.740 0.000 0.000 0.185 77 N C 1.191 176.632 175.510 -0.115 0.000 1.099 77 N CA 1.136 54.069 53.050 -0.195 0.000 0.878 77 N CB 1.387 39.631 38.487 -0.405 0.000 0.993 77 N HN 0.663 nan 8.380 nan 0.000 0.481 78 A N -0.396 122.380 122.820 -0.073 0.000 1.704 78 A HA 0.202 4.522 4.320 0.000 0.000 0.211 78 A C 1.475 179.047 177.584 -0.021 0.000 1.792 78 A CA 0.022 52.038 52.037 -0.036 0.000 1.264 78 A CB -0.063 18.929 19.000 -0.014 0.000 1.235 78 A HN -0.015 nan 8.150 nan 0.000 0.440 79 L N -0.123 121.091 121.223 -0.014 0.000 2.068 79 L HA 0.280 4.620 4.340 0.000 0.000 0.204 79 L C 1.257 178.122 176.870 -0.007 0.000 1.076 79 L CA 1.437 56.274 54.840 -0.005 0.000 0.753 79 L CB -0.571 41.493 42.059 0.007 0.000 0.910 79 L HN 0.512 nan 8.230 nan 0.000 0.439 80 M N 0.219 119.813 119.600 -0.009 0.000 2.113 80 M HA 0.308 4.788 4.480 0.000 0.000 0.352 80 M C -0.747 175.548 176.300 -0.009 0.000 1.170 80 M CA 0.099 55.396 55.300 -0.006 0.000 1.053 80 M CB 0.522 33.121 32.600 -0.001 0.000 1.601 80 M HN 0.012 nan 8.290 nan 0.000 0.459 81 R N 5.058 125.553 120.500 -0.008 0.000 2.575 81 R HA 0.586 4.926 4.340 0.000 0.000 0.293 81 R C -2.410 173.888 176.300 -0.004 0.000 0.983 81 R CA -1.499 54.596 56.100 -0.008 0.000 0.887 81 R CB 1.754 32.048 30.300 -0.010 0.000 1.184 81 R HN 0.557 nan 8.270 nan 0.000 0.445 82 P HA 0.178 nan 4.420 nan 0.000 0.274 82 P C -0.596 176.705 177.300 0.002 0.000 1.237 82 P CA -0.542 62.558 63.100 -0.001 0.000 0.793 82 P CB 0.719 32.421 31.700 0.003 0.000 0.977 83 R N 1.157 121.656 120.500 -0.000 0.000 2.545 83 R HA -0.017 4.323 4.340 0.000 0.000 0.269 83 R C -1.672 174.639 176.300 0.018 0.000 0.970 83 R CA -0.371 55.731 56.100 0.003 0.000 1.096 83 R CB -0.767 29.532 30.300 -0.001 0.000 0.889 83 R HN 0.493 nan 8.270 nan 0.000 0.422 84 P HA 0.013 nan 4.420 nan 0.000 0.277 84 P C -0.535 176.811 177.300 0.076 0.000 1.240 84 P CA -0.246 62.880 63.100 0.043 0.000 0.798 84 P CB 0.701 32.423 31.700 0.037 0.000 0.979 85 D N -0.158 120.313 120.400 0.118 0.000 2.194 85 D HA 0.012 4.652 4.640 0.000 0.000 0.204 85 D C 0.636 177.106 176.300 0.284 0.000 0.964 85 D CA 1.126 55.260 54.000 0.224 0.000 0.846 85 D CB 0.328 41.335 40.800 0.345 0.000 0.962 85 D HN 0.152 nan 8.370 nan 0.000 0.490 86 I N -0.182 120.494 120.570 0.176 0.000 3.093 86 I HA 0.306 4.476 4.170 0.000 0.000 0.308 86 I C -1.627 174.534 176.117 0.073 0.000 1.303 86 I CA -0.780 60.609 61.300 0.149 0.000 0.975 86 I CB 2.297 40.374 38.000 0.129 0.000 1.286 86 I HN -0.303 nan 8.210 nan 0.000 0.459 87 V N 4.729 124.681 119.914 0.062 0.000 2.448 87 V HA 0.629 4.749 4.120 0.000 0.000 0.295 87 V C -0.440 175.674 176.094 0.032 0.000 1.025 87 V CA -0.485 61.839 62.300 0.040 0.000 0.859 87 V CB 1.605 33.451 31.823 0.039 0.000 0.988 87 V HN 0.654 nan 8.190 nan 0.000 0.431 88 V N 3.592 123.519 119.914 0.022 0.000 2.448 88 V HA 0.442 4.562 4.120 0.000 0.000 0.295 88 V C 0.141 176.248 176.094 0.022 0.000 1.025 88 V CA -0.342 61.971 62.300 0.021 0.000 0.859 88 V CB 2.055 33.886 31.823 0.012 0.000 0.988 88 V HN 0.823 nan 8.190 nan 0.000 0.431 89 S N 3.792 119.509 115.700 0.028 0.000 2.420 89 S HA 0.574 5.044 4.470 0.000 0.000 0.313 89 S C 0.630 175.253 174.600 0.038 0.000 1.079 89 S CA -0.212 58.007 58.200 0.031 0.000 1.104 89 S CB 0.422 63.642 63.200 0.034 0.000 0.969 89 S HN 1.099 nan 8.310 nan 0.000 0.471 90 G N 2.845 111.664 108.800 0.032 0.000 2.760 90 G HA2 0.138 4.098 3.960 0.000 0.000 0.236 90 G HA3 0.138 4.098 3.960 0.000 0.000 0.236 90 G C 0.246 175.183 174.900 0.062 0.000 1.243 90 G CA -0.486 44.634 45.100 0.032 0.000 0.850 90 G HN 0.731 nan 8.290 nan 0.000 0.595 91 I N 1.881 122.503 120.570 0.085 0.000 2.578 91 I HA -0.010 4.160 4.170 0.000 0.000 0.286 91 I C 1.054 177.297 176.117 0.209 0.000 1.126 91 I CA -0.997 60.403 61.300 0.166 0.000 1.380 91 I CB -0.606 37.560 38.000 0.276 0.000 1.408 91 I HN 0.654 nan 8.210 nan 0.000 0.532 92 N N 4.203 123.002 118.700 0.166 0.000 2.497 92 N HA 0.286 5.026 4.740 0.000 0.000 0.271 92 N C 0.224 175.862 175.510 0.213 0.000 1.142 92 N CA -0.329 52.819 53.050 0.162 0.000 0.965 92 N CB 1.283 39.836 38.487 0.110 0.000 1.077 92 N HN 0.844 nan 8.380 nan 0.000 0.462 93 A N 2.884 125.852 122.820 0.246 0.000 2.475 93 A HA 0.497 4.817 4.320 0.000 0.000 0.293 93 A C 0.751 178.459 177.584 0.206 0.000 1.252 93 A CA 0.460 52.661 52.037 0.275 0.000 0.920 93 A CB -0.879 18.286 19.000 0.275 0.000 1.125 93 A HN 0.963 nan 8.150 nan 0.000 0.528 94 G N 3.191 112.084 108.800 0.155 0.000 2.576 94 G HA2 0.098 4.058 3.960 0.000 0.000 0.686 94 G HA3 0.098 4.058 3.960 0.000 0.000 0.686 94 G C -3.214 171.735 174.900 0.083 0.000 1.242 94 G CA -0.508 44.660 45.100 0.113 0.000 0.819 94 G HN 0.642 nan 8.290 nan 0.000 0.655 95 P HA 0.323 nan 4.420 nan 0.000 0.276 95 P C -0.761 176.580 177.300 0.068 0.000 1.244 95 P CA -0.606 62.532 63.100 0.063 0.000 0.801 95 P CB 0.957 32.700 31.700 0.072 0.000 1.006 96 N N 1.782 120.509 118.700 0.046 0.000 2.682 96 N HA 0.330 5.070 4.740 0.000 0.000 0.252 96 N C -1.096 174.405 175.510 -0.015 0.000 1.081 96 N CA -0.256 52.819 53.050 0.041 0.000 0.844 96 N CB 0.589 39.102 38.487 0.043 0.000 1.167 96 N HN 0.249 nan 8.380 nan 0.000 0.523 97 L N 0.440 121.647 121.223 -0.028 0.000 2.354 97 L HA 0.648 4.988 4.340 0.000 0.000 0.269 97 L C 1.305 178.021 176.870 -0.257 0.000 1.005 97 L CA 0.203 54.902 54.840 -0.235 0.000 0.819 97 L CB 1.413 43.327 42.059 -0.241 0.000 1.311 97 L HN 0.713 nan 8.230 nan 0.000 0.423 98 G N 2.760 111.264 108.800 -0.493 0.000 2.602 98 G HA2 -0.380 3.580 3.960 0.000 0.000 0.310 98 G HA3 -0.380 3.580 3.960 0.000 0.000 0.310 98 G C 0.338 175.232 174.900 -0.010 0.000 1.183 98 G CA 0.691 45.659 45.100 -0.219 0.000 0.979 98 G HN 0.759 nan 8.290 nan 0.000 0.545 99 D N 0.762 121.235 120.400 0.122 0.000 2.369 99 D HA 0.255 4.895 4.640 0.000 0.000 0.211 99 D C 1.260 177.685 176.300 0.208 0.000 1.077 99 D CA 0.852 54.927 54.000 0.124 0.000 0.842 99 D CB 0.022 40.913 40.800 0.151 0.000 0.947 99 D HN 0.333 nan 8.370 nan 0.000 0.509 100 D N 0.856 121.391 120.400 0.224 0.000 2.190 100 D HA -0.142 4.498 4.640 0.000 0.000 0.200 100 D C 2.134 178.561 176.300 0.212 0.000 0.992 100 D CA 0.532 54.698 54.000 0.277 0.000 0.854 100 D CB -0.139 40.769 40.800 0.180 0.000 0.936 100 D HN 0.122 nan 8.370 nan 0.000 0.462 101 V N 1.566 121.530 119.914 0.085 0.000 2.313 101 V HA -0.320 3.800 4.120 0.000 0.000 0.253 101 V C 2.817 178.897 176.094 -0.023 0.000 1.070 101 V CA 1.979 64.291 62.300 0.020 0.000 1.057 101 V CB -0.812 30.994 31.823 -0.030 0.000 0.653 101 V HN 0.284 nan 8.190 nan 0.000 0.450 102 I N -2.912 117.586 120.570 -0.119 0.000 2.756 102 I HA -0.133 4.037 4.170 0.000 0.000 0.262 102 I C 2.043 177.953 176.117 -0.345 0.000 1.225 102 I CA 1.169 62.296 61.300 -0.289 0.000 1.472 102 I CB -2.216 35.501 38.000 -0.473 0.000 1.094 102 I HN 0.506 nan 8.210 nan 0.000 0.454 103 Y N 0.691 121.006 120.300 0.025 0.000 2.481 103 Y HA 0.400 4.950 4.550 0.000 0.000 0.258 103 Y C 1.869 177.789 175.900 0.033 0.000 1.103 103 Y CA 0.383 58.501 58.100 0.031 0.000 1.287 103 Y CB -0.049 38.434 38.460 0.039 0.000 1.108 103 Y HN 0.263 nan 8.280 nan 0.000 0.529 104 S N 0.789 116.584 115.700 0.159 0.000 2.510 104 S HA 0.228 4.698 4.470 0.000 0.000 0.279 104 S C 1.450 176.097 174.600 0.080 0.000 1.284 104 S CA 0.129 58.398 58.200 0.115 0.000 1.059 104 S CB 0.953 64.204 63.200 0.086 0.000 0.901 104 S HN 0.526 nan 8.310 nan 0.000 0.491 105 G N 3.628 112.476 108.800 0.079 0.000 2.403 105 G HA2 -0.108 3.852 3.960 0.000 0.000 0.216 105 G HA3 -0.108 3.852 3.960 0.000 0.000 0.216 105 G C 1.320 176.253 174.900 0.053 0.000 1.154 105 G CA 0.975 46.113 45.100 0.063 0.000 0.784 105 G HN 0.732 nan 8.290 nan 0.000 0.538 106 T N 1.127 115.715 114.554 0.057 0.000 2.624 106 T HA -0.241 4.109 4.350 0.000 0.000 0.268 106 T C 2.639 177.363 174.700 0.040 0.000 1.041 106 T CA 2.378 64.508 62.100 0.050 0.000 1.159 106 T CB -0.615 68.287 68.868 0.057 0.000 0.863 106 T HN 0.374 nan 8.240 nan 0.000 0.434 107 V N 0.745 120.681 119.914 0.036 0.000 2.488 107 V HA 0.169 4.289 4.120 0.000 0.000 0.246 107 V C 2.640 178.746 176.094 0.020 0.000 1.046 107 V CA 1.318 63.631 62.300 0.022 0.000 1.053 107 V CB -1.415 30.414 31.823 0.009 0.000 0.679 107 V HN 0.446 nan 8.190 nan 0.000 0.458 108 A N 1.042 123.878 122.820 0.026 0.000 1.917 108 A HA -0.123 4.197 4.320 0.000 0.000 0.219 108 A C 2.539 180.143 177.584 0.034 0.000 1.182 108 A CA 2.918 54.971 52.037 0.027 0.000 0.633 108 A CB -1.259 17.760 19.000 0.032 0.000 0.819 108 A HN 1.125 nan 8.150 nan 0.000 0.448 109 A N -0.557 122.285 122.820 0.038 0.000 1.933 109 A HA 0.188 4.508 4.320 0.000 0.000 0.218 109 A C 2.451 180.058 177.584 0.037 0.000 1.175 109 A CA 2.039 54.102 52.037 0.043 0.000 0.628 109 A CB -0.832 18.194 19.000 0.042 0.000 0.814 109 A HN 1.083 nan 8.150 nan 0.000 0.444 110 A N -0.906 121.930 122.820 0.027 0.000 1.930 110 A HA 0.039 4.359 4.320 0.000 0.000 0.215 110 A C 2.175 179.761 177.584 0.003 0.000 1.176 110 A CA 1.452 53.500 52.037 0.018 0.000 0.632 110 A CB -0.466 18.544 19.000 0.016 0.000 0.819 110 A HN 0.486 nan 8.150 nan 0.000 0.445 111 M N -0.354 119.247 119.600 0.002 0.000 2.149 111 M HA -0.160 4.320 4.480 0.000 0.000 0.261 111 M C 1.637 177.921 176.300 -0.027 0.000 1.064 111 M CA 1.262 56.553 55.300 -0.015 0.000 1.102 111 M CB -0.282 32.318 32.600 0.000 0.000 1.369 111 M HN 0.261 nan 8.290 nan 0.000 0.408 112 E N -0.170 120.043 120.200 0.022 0.000 2.401 112 E HA -0.091 4.259 4.350 0.000 0.000 0.199 112 E C 1.880 178.494 176.600 0.023 0.000 1.023 112 E CA 1.101 57.538 56.400 0.061 0.000 0.859 112 E CB -0.473 29.298 29.700 0.118 0.000 0.780 112 E HN 0.604 nan 8.360 nan 0.000 0.523 113 G N 0.171 108.962 108.800 -0.015 0.000 2.880 113 G HA2 -0.123 3.837 3.960 0.000 0.000 0.209 113 G HA3 -0.123 3.837 3.960 0.000 0.000 0.209 113 G C 1.468 176.313 174.900 -0.091 0.000 1.157 113 G CA -0.250 44.841 45.100 -0.015 0.000 0.779 113 G HN 0.146 nan 8.290 nan 0.000 0.539 114 R N 0.087 120.446 120.500 -0.234 0.000 2.196 114 R HA -0.204 4.137 4.340 0.000 0.000 0.259 114 R C 1.329 177.435 176.300 -0.323 0.000 1.154 114 R CA 1.864 57.741 56.100 -0.371 0.000 0.976 114 R CB -0.251 29.626 30.300 -0.705 0.000 0.888 114 R HN 0.493 nan 8.270 nan 0.000 0.453 115 H N -1.276 117.813 119.070 0.031 0.000 2.520 115 H HA 0.127 4.683 4.556 0.000 0.000 0.284 115 H C 0.263 175.595 175.328 0.006 0.000 1.037 115 H CA -0.251 55.806 56.048 0.016 0.000 1.168 115 H CB 0.282 30.051 29.762 0.013 0.000 1.497 115 H HN -0.002 nan 8.280 nan 0.000 0.547 116 L N 0.102 121.373 121.223 0.079 0.000 2.543 116 L HA 0.241 4.581 4.340 0.000 0.000 0.231 116 L C 2.121 178.994 176.870 0.006 0.000 1.194 116 L CA 0.393 55.266 54.840 0.056 0.000 0.823 116 L CB -0.176 41.926 42.059 0.072 0.000 1.374 116 L HN 0.216 nan 8.230 nan 0.000 0.507 117 G N -0.385 108.389 108.800 -0.042 0.000 2.453 117 G HA2 -0.175 3.785 3.960 0.000 0.000 0.215 117 G HA3 -0.175 3.785 3.960 0.000 0.000 0.215 117 G C 0.335 175.043 174.900 -0.321 0.000 1.201 117 G CA 0.440 45.402 45.100 -0.229 0.000 0.784 117 G HN 0.274 nan 8.290 nan 0.000 0.545 118 F N 1.795 121.757 119.950 0.020 0.000 2.403 118 F HA 0.444 4.971 4.527 -0.000 0.000 0.326 118 F C -1.716 174.092 175.800 0.013 0.000 1.081 118 F CA -2.627 55.384 58.000 0.019 0.000 1.041 118 F CB 1.282 40.296 39.000 0.024 0.000 1.234 118 F HN -0.082 nan 8.300 nan 0.000 0.503 119 P HA 0.197 nan 4.420 nan 0.000 0.276 119 P C -0.974 176.388 177.300 0.104 0.000 1.230 119 P CA -0.331 62.838 63.100 0.115 0.000 0.776 119 P CB 0.776 32.529 31.700 0.088 0.000 0.888 120 A N 3.730 126.587 122.820 0.061 0.000 2.561 120 A HA 0.197 4.517 4.320 0.000 0.000 0.234 120 A C -0.170 177.436 177.584 0.036 0.000 1.055 120 A CA 0.311 52.374 52.037 0.044 0.000 0.756 120 A CB -0.586 18.425 19.000 0.018 0.000 0.986 120 A HN 0.481 nan 8.150 nan 0.000 0.505 121 L N 1.879 123.122 121.223 0.033 0.000 2.325 121 L HA 0.602 4.942 4.340 0.000 0.000 0.281 121 L C 0.445 177.330 176.870 0.026 0.000 1.004 121 L CA -0.072 54.785 54.840 0.028 0.000 0.823 121 L CB 1.194 43.270 42.059 0.028 0.000 1.236 121 L HN 0.792 nan 8.230 nan 0.000 0.415 122 A N 4.373 127.207 122.820 0.022 0.000 2.271 122 A HA 0.777 5.097 4.320 0.000 0.000 0.317 122 A C -0.841 176.761 177.584 0.029 0.000 1.245 122 A CA -0.472 51.580 52.037 0.026 0.000 0.857 122 A CB 0.841 19.852 19.000 0.020 0.000 1.175 122 A HN 0.397 nan 8.150 nan 0.000 0.512 123 V N 2.641 122.580 119.914 0.041 0.000 2.407 123 V HA 0.524 4.644 4.120 0.000 0.000 0.291 123 V C -0.049 176.083 176.094 0.063 0.000 1.018 123 V CA -0.337 61.993 62.300 0.049 0.000 0.842 123 V CB 1.510 33.367 31.823 0.057 0.000 0.996 123 V HN 0.865 nan 8.190 nan 0.000 0.426 124 S N 5.102 120.834 115.700 0.054 0.000 2.502 124 S HA 0.718 5.188 4.470 0.000 0.000 0.304 124 S C -0.747 173.880 174.600 0.045 0.000 1.097 124 S CA -0.476 57.761 58.200 0.061 0.000 1.045 124 S CB 1.863 65.093 63.200 0.050 0.000 1.019 124 S HN 0.606 nan 8.310 nan 0.000 0.481 125 L N 2.964 124.212 121.223 0.042 0.000 2.309 125 L HA 0.568 4.908 4.340 0.000 0.000 0.282 125 L C 0.247 177.107 176.870 -0.017 0.000 1.036 125 L CA -0.278 54.553 54.840 -0.014 0.000 0.806 125 L CB 0.932 42.924 42.059 -0.112 0.000 1.220 125 L HN 0.618 nan 8.230 nan 0.000 0.429 126 N N 3.326 122.008 118.700 -0.029 0.000 3.091 126 N HA 0.476 5.216 4.740 0.000 0.000 0.301 126 N C -0.051 175.412 175.510 -0.079 0.000 1.325 126 N CA 0.767 53.802 53.050 -0.024 0.000 1.143 126 N CB -0.155 38.330 38.487 -0.004 0.000 1.450 126 N HN 0.906 nan 8.380 nan 0.000 0.542 127 G N 0.204 108.936 108.800 -0.114 0.000 2.534 127 G HA2 0.052 4.012 3.960 0.000 0.000 0.142 127 G HA3 0.052 4.012 3.960 0.000 0.000 0.142 127 G C -1.190 173.542 174.900 -0.281 0.000 1.178 127 G CA -0.051 44.874 45.100 -0.292 0.000 1.037 127 G HN 0.395 nan 8.290 nan 0.000 0.474 128 Y N -1.892 118.305 120.300 -0.172 0.000 3.264 128 Y HA 0.533 5.083 4.550 0.000 0.000 0.261 128 Y C 1.321 177.072 175.900 -0.250 0.000 1.006 128 Y CA 0.145 58.045 58.100 -0.333 0.000 1.267 128 Y CB -0.523 37.876 38.460 -0.102 0.000 1.284 128 Y HN 0.360 nan 8.280 nan 0.000 0.661 129 Q N 0.928 120.632 119.800 -0.159 0.000 1.969 129 Q HA 0.078 4.418 4.340 0.000 0.000 0.198 129 Q C 0.602 176.405 176.000 -0.328 0.000 0.978 129 Q CA 1.869 57.535 55.803 -0.227 0.000 0.830 129 Q CB -0.021 28.545 28.738 -0.286 0.000 0.896 129 Q HN 0.611 nan 8.270 nan 0.000 0.431 130 H N -0.138 118.860 119.070 -0.121 0.000 2.483 130 H HA 0.080 4.636 4.556 0.000 0.000 0.224 130 H C 0.083 175.369 175.328 -0.071 0.000 1.690 130 H CA -0.202 55.810 56.048 -0.061 0.000 1.217 130 H CB -0.128 29.606 29.762 -0.047 0.000 1.619 130 H HN 0.341 nan 8.280 nan 0.000 0.528 131 Y N 1.066 121.426 120.300 0.099 0.000 2.139 131 Y HA -0.291 4.259 4.550 0.000 0.000 0.282 131 Y C 2.020 177.966 175.900 0.077 0.000 1.179 131 Y CA 1.231 59.379 58.100 0.081 0.000 1.161 131 Y CB -0.091 38.402 38.460 0.055 0.000 0.970 131 Y HN 0.350 nan 8.280 nan 0.000 0.511 132 D N -0.579 119.954 120.400 0.222 0.000 2.157 132 D HA -0.211 4.429 4.640 0.000 0.000 0.191 132 D C 2.116 178.488 176.300 0.120 0.000 1.004 132 D CA 2.203 56.293 54.000 0.151 0.000 0.854 132 D CB -0.683 40.202 40.800 0.142 0.000 0.936 132 D HN 0.324 nan 8.370 nan 0.000 0.446 133 T N 0.409 115.034 114.554 0.120 0.000 2.622 133 T HA -0.160 4.190 4.350 0.000 0.000 0.266 133 T C 1.994 176.731 174.700 0.062 0.000 1.047 133 T CA 1.975 64.115 62.100 0.066 0.000 1.159 133 T CB -0.506 68.381 68.868 0.032 0.000 0.863 133 T HN 0.255 nan 8.240 nan 0.000 0.422 134 A N 1.435 124.301 122.820 0.077 0.000 1.940 134 A HA 0.089 4.409 4.320 0.000 0.000 0.219 134 A C 2.639 180.275 177.584 0.088 0.000 1.176 134 A CA 1.999 54.083 52.037 0.078 0.000 0.631 134 A CB -1.155 17.904 19.000 0.098 0.000 0.814 134 A HN 0.526 nan 8.150 nan 0.000 0.446 135 A N 0.007 122.892 122.820 0.108 0.000 1.865 135 A HA 0.091 4.411 4.320 0.000 0.000 0.217 135 A C 2.562 180.196 177.584 0.084 0.000 1.191 135 A CA 2.428 54.525 52.037 0.100 0.000 0.623 135 A CB -1.231 17.833 19.000 0.105 0.000 0.826 135 A HN 1.169 nan 8.150 nan 0.000 0.444 136 A N -0.549 122.312 122.820 0.069 0.000 1.892 136 A HA -0.103 4.217 4.320 0.000 0.000 0.218 136 A C 2.266 179.872 177.584 0.036 0.000 1.188 136 A CA 2.187 54.252 52.037 0.046 0.000 0.631 136 A CB -1.188 17.830 19.000 0.032 0.000 0.822 136 A HN 0.498 nan 8.150 nan 0.000 0.447 137 V N -0.343 119.593 119.914 0.037 0.000 2.287 137 V HA -0.255 3.865 4.120 0.000 0.000 0.248 137 V C 2.747 178.861 176.094 0.033 0.000 1.053 137 V CA 2.567 64.884 62.300 0.029 0.000 1.027 137 V CB -1.392 30.449 31.823 0.030 0.000 0.646 137 V HN 0.636 nan 8.190 nan 0.000 0.447 138 T N -1.472 113.113 114.554 0.052 0.000 2.777 138 T HA -0.202 4.148 4.350 0.000 0.000 0.266 138 T C 1.969 176.716 174.700 0.079 0.000 1.040 138 T CA 1.755 63.891 62.100 0.060 0.000 1.141 138 T CB -0.521 68.389 68.868 0.071 0.000 0.868 138 T HN 0.498 nan 8.240 nan 0.000 0.444 139 C N 1.551 120.913 119.300 0.103 0.000 2.429 139 C HA 0.042 4.502 4.460 0.000 0.000 0.277 139 C C 3.225 178.204 174.990 -0.018 0.000 1.262 139 C CA 0.546 59.645 59.018 0.134 0.000 1.733 139 C CB -1.358 26.464 27.740 0.137 0.000 2.010 139 C HN 0.665 nan 8.230 nan 0.000 0.483 140 A N -0.118 122.686 122.820 -0.026 0.000 1.877 140 A HA -0.097 4.223 4.320 0.000 0.000 0.216 140 A C 1.971 179.529 177.584 -0.042 0.000 1.186 140 A CA 1.354 53.358 52.037 -0.055 0.000 0.620 140 A CB -0.668 18.313 19.000 -0.031 0.000 0.822 140 A HN 0.426 nan 8.150 nan 0.000 0.443 141 L N -0.344 120.872 121.223 -0.012 0.000 2.043 141 L HA -0.187 4.153 4.340 0.000 0.000 0.212 141 L C 2.499 179.354 176.870 -0.025 0.000 1.075 141 L CA 1.596 56.432 54.840 -0.008 0.000 0.752 141 L CB -1.142 40.923 42.059 0.010 0.000 0.891 141 L HN 0.404 nan 8.230 nan 0.000 0.432 142 L N -1.365 119.850 121.223 -0.013 0.000 2.044 142 L HA -0.110 4.230 4.340 0.000 0.000 0.205 142 L C 1.412 178.236 176.870 -0.078 0.000 1.075 142 L CA 0.435 55.261 54.840 -0.023 0.000 0.747 142 L CB -0.232 41.900 42.059 0.121 0.000 0.903 142 L HN 0.161 nan 8.230 nan 0.000 0.435 143 R N -0.684 119.737 120.500 -0.131 0.000 2.774 143 R HA 0.197 4.537 4.340 0.000 0.000 0.269 143 R C 1.235 177.474 176.300 -0.102 0.000 1.068 143 R CA 0.543 56.539 56.100 -0.172 0.000 1.180 143 R CB -0.049 30.087 30.300 -0.275 0.000 1.077 143 R HN 0.299 nan 8.270 nan 0.000 0.513 144 G N 0.543 109.298 108.800 -0.074 0.000 3.548 144 G HA2 -0.362 3.598 3.960 0.000 0.000 0.224 144 G HA3 -0.362 3.598 3.960 0.000 0.000 0.224 144 G C 0.755 175.649 174.900 -0.009 0.000 1.351 144 G CA 0.520 45.599 45.100 -0.035 0.000 0.905 144 G HN 0.473 nan 8.290 nan 0.000 0.561 145 L N 2.135 123.338 121.223 -0.033 0.000 2.081 145 L HA 0.071 4.411 4.340 0.000 0.000 0.212 145 L C 3.026 179.889 176.870 -0.012 0.000 1.080 145 L CA 3.329 58.157 54.840 -0.019 0.000 0.754 145 L CB -0.570 41.421 42.059 -0.112 0.000 0.893 145 L HN 0.944 nan 8.230 nan 0.000 0.433 146 S N -2.056 113.585 115.700 -0.098 0.000 2.524 146 S HA 0.012 4.482 4.470 0.000 0.000 0.216 146 S C 2.000 176.633 174.600 0.056 0.000 0.987 146 S CA -0.134 58.047 58.200 -0.032 0.000 0.909 146 S CB -0.155 62.992 63.200 -0.089 0.000 0.781 146 S HN 0.445 nan 8.310 nan 0.000 0.521 147 R N 0.720 121.237 120.500 0.028 0.000 2.100 147 R HA 0.293 4.633 4.340 0.000 0.000 0.220 147 R C 0.550 176.885 176.300 0.058 0.000 1.091 147 R CA 0.957 57.077 56.100 0.032 0.000 0.986 147 R CB 0.113 30.415 30.300 0.003 0.000 0.888 147 R HN 0.596 nan 8.270 nan 0.000 0.444 148 E N 0.703 120.950 120.200 0.077 0.000 2.311 148 E HA 0.243 4.593 4.350 0.000 0.000 0.281 148 E C -2.700 173.975 176.600 0.125 0.000 0.905 148 E CA -2.184 54.264 56.400 0.080 0.000 0.778 148 E CB 2.179 31.908 29.700 0.047 0.000 1.240 148 E HN -0.173 nan 8.360 nan 0.000 0.410 149 P HA 0.081 nan 4.420 nan 0.000 0.274 149 P C -0.653 176.712 177.300 0.110 0.000 1.237 149 P CA -0.648 62.547 63.100 0.159 0.000 0.793 149 P CB 0.726 32.459 31.700 0.054 0.000 0.977 150 L N 1.808 123.104 121.223 0.122 0.000 2.278 150 L HA 0.370 4.711 4.340 0.000 0.000 0.287 150 L C 1.864 178.761 176.870 0.044 0.000 1.072 150 L CA 0.126 55.012 54.840 0.076 0.000 0.819 150 L CB -0.016 42.094 42.059 0.084 0.000 1.176 150 L HN 0.504 nan 8.230 nan 0.000 0.435 151 R N 2.996 123.513 120.500 0.029 0.000 2.193 151 R HA 0.097 4.437 4.340 0.000 0.000 0.229 151 R C 0.643 176.951 176.300 0.012 0.000 1.110 151 R CA 1.729 57.837 56.100 0.014 0.000 0.988 151 R CB -1.225 29.081 30.300 0.011 0.000 0.871 151 R HN 0.707 nan 8.270 nan 0.000 0.458 152 T N -1.726 112.839 114.554 0.019 0.000 2.982 152 T HA 0.585 4.935 4.350 0.000 0.000 0.321 152 T C -0.517 174.199 174.700 0.026 0.000 1.229 152 T CA 0.004 62.115 62.100 0.019 0.000 1.044 152 T CB 1.745 70.622 68.868 0.015 0.000 1.184 152 T HN 1.384 nan 8.240 nan 0.000 0.477 153 G N 1.599 110.416 108.800 0.029 0.000 3.338 153 G HA2 -0.098 3.862 3.960 0.000 0.000 0.686 153 G HA3 -0.098 3.862 3.960 0.000 0.000 0.686 153 G C -0.164 174.756 174.900 0.033 0.000 1.053 153 G CA -0.750 44.370 45.100 0.033 0.000 0.852 153 G HN 0.771 nan 8.290 nan 0.000 0.545 154 R N -0.198 120.320 120.500 0.030 0.000 2.334 154 R HA 0.429 4.769 4.340 0.000 0.000 0.212 154 R C 0.745 177.054 176.300 0.014 0.000 0.897 154 R CA 0.896 57.008 56.100 0.020 0.000 1.056 154 R CB 0.773 31.074 30.300 0.001 0.000 1.046 154 R HN 0.638 nan 8.270 nan 0.000 0.513 155 I N 0.898 121.477 120.570 0.015 0.000 2.610 155 I HA 0.362 4.532 4.170 0.000 0.000 0.289 155 I C -0.836 175.284 176.117 0.005 0.000 1.163 155 I CA -1.046 60.258 61.300 0.007 0.000 1.044 155 I CB 1.900 39.896 38.000 -0.006 0.000 1.251 155 I HN 0.002 nan 8.210 nan 0.000 0.424 156 L N 3.552 124.780 121.223 0.009 0.000 2.325 156 L HA 0.553 4.893 4.340 0.000 0.000 0.281 156 L C -0.140 176.729 176.870 -0.002 0.000 1.004 156 L CA -0.559 54.283 54.840 0.004 0.000 0.823 156 L CB 1.753 43.821 42.059 0.014 0.000 1.236 156 L HN 0.673 nan 8.230 nan 0.000 0.415 157 N N 2.837 121.527 118.700 -0.016 0.000 2.469 157 N HA 0.278 5.018 4.740 0.000 0.000 0.239 157 N C -1.018 174.483 175.510 -0.016 0.000 1.053 157 N CA -0.209 52.830 53.050 -0.019 0.000 0.937 157 N CB 0.990 39.455 38.487 -0.037 0.000 1.163 157 N HN 0.229 nan 8.380 nan 0.000 0.509 158 V N 4.011 123.925 119.914 0.000 0.000 2.407 158 V HA 0.395 4.515 4.120 0.000 0.000 0.278 158 V C -0.038 176.062 176.094 0.009 0.000 1.037 158 V CA -0.788 61.516 62.300 0.006 0.000 0.900 158 V CB 0.988 32.821 31.823 0.018 0.000 0.983 158 V HN 0.614 nan 8.190 nan 0.000 0.459 159 N N 3.335 122.037 118.700 0.004 0.000 2.314 159 N HA 0.581 5.321 4.740 0.000 0.000 0.294 159 N C -1.246 174.273 175.510 0.016 0.000 1.029 159 N CA -0.374 52.681 53.050 0.008 0.000 0.845 159 N CB 2.737 41.221 38.487 -0.005 0.000 1.321 159 N HN 0.360 nan 8.380 nan 0.000 0.481 160 V N 3.064 122.987 119.914 0.015 0.000 2.495 160 V HA 0.388 4.508 4.120 0.000 0.000 0.298 160 V C -2.170 173.921 176.094 -0.005 0.000 1.031 160 V CA -1.951 60.355 62.300 0.010 0.000 0.871 160 V CB 1.860 33.691 31.823 0.014 0.000 0.988 160 V HN 0.503 nan 8.190 nan 0.000 0.432 161 P HA 0.068 nan 4.420 nan 0.000 0.269 161 P C -0.392 176.878 177.300 -0.050 0.000 1.209 161 P CA -0.121 62.961 63.100 -0.031 0.000 0.776 161 P CB 0.452 32.122 31.700 -0.049 0.000 0.876 162 D N 2.790 123.158 120.400 -0.052 0.000 2.688 162 D HA 0.183 4.823 4.640 0.000 0.000 0.228 162 D C -0.687 175.581 176.300 -0.053 0.000 1.116 162 D CA 0.350 54.327 54.000 -0.038 0.000 1.023 162 D CB -1.009 39.755 40.800 -0.061 0.000 1.100 162 D HN 0.181 nan 8.370 nan 0.000 0.487 163 L N 1.047 122.152 121.223 -0.196 0.000 2.350 163 L HA 0.531 4.871 4.340 0.000 0.000 0.260 163 L C -2.244 174.156 176.870 -0.782 0.000 1.015 163 L CA -2.574 52.011 54.840 -0.425 0.000 0.821 163 L CB 2.000 43.915 42.059 -0.240 0.000 1.370 163 L HN -0.108 nan 8.230 nan 0.000 0.416 164 P HA -0.037 nan 4.420 nan 0.000 0.261 164 P C 0.633 177.790 177.300 -0.238 0.000 1.183 164 P CA -0.096 62.718 63.100 -0.476 0.000 0.761 164 P CB 0.494 32.046 31.700 -0.247 0.000 0.785 165 L N 5.504 126.644 121.223 -0.137 0.000 2.082 165 L HA -0.350 3.990 4.340 0.000 0.000 0.223 165 L C 2.109 178.931 176.870 -0.080 0.000 1.086 165 L CA 2.766 57.559 54.840 -0.079 0.000 0.793 165 L CB -1.480 40.560 42.059 -0.031 0.000 0.896 165 L HN 0.465 nan 8.230 nan 0.000 0.441 166 A N -1.928 120.848 122.820 -0.074 0.000 2.019 166 A HA -0.258 4.062 4.320 0.000 0.000 0.219 166 A C 2.257 179.790 177.584 -0.086 0.000 1.164 166 A CA 1.748 53.745 52.037 -0.066 0.000 0.644 166 A CB -0.523 18.447 19.000 -0.051 0.000 0.805 166 A HN 0.695 nan 8.150 nan 0.000 0.449 167 Q N -0.796 118.936 119.800 -0.113 0.000 2.424 167 Q HA 0.158 4.498 4.340 0.000 0.000 0.204 167 Q C 0.478 176.389 176.000 -0.148 0.000 0.933 167 Q CA 0.198 55.925 55.803 -0.125 0.000 0.929 167 Q CB 0.228 28.882 28.738 -0.140 0.000 1.037 167 Q HN 0.456 nan 8.270 nan 0.000 0.511 168 V N 0.848 120.675 119.914 -0.145 0.000 2.461 168 V HA 0.117 4.237 4.120 0.000 0.000 0.275 168 V C 0.387 176.365 176.094 -0.193 0.000 1.047 168 V CA -0.019 62.180 62.300 -0.168 0.000 0.955 168 V CB 1.368 33.117 31.823 -0.123 0.000 0.988 168 V HN 0.187 nan 8.190 nan 0.000 0.471 169 K N 4.821 125.012 120.400 -0.349 0.000 2.296 169 K HA 0.394 4.714 4.320 0.000 0.000 0.200 169 K C 0.873 177.352 176.600 -0.202 0.000 1.048 169 K CA 0.872 56.913 56.287 -0.410 0.000 0.966 169 K CB 0.167 32.155 32.500 -0.853 0.000 0.754 169 K HN 1.072 nan 8.250 nan 0.000 0.466 170 G N -0.033 108.724 108.800 -0.070 0.000 2.398 170 G HA2 0.121 4.081 3.960 0.000 0.000 0.251 170 G HA3 0.121 4.081 3.960 0.000 0.000 0.251 170 G C -1.882 173.194 174.900 0.294 0.000 1.277 170 G CA -0.673 44.544 45.100 0.195 0.000 0.927 170 G HN -0.062 nan 8.290 nan 0.000 0.477 171 I N 0.592 121.312 120.570 0.249 0.000 2.730 171 I HA 0.940 5.110 4.170 0.000 0.000 0.298 171 I C -1.089 175.055 176.117 0.045 0.000 1.089 171 I CA -0.975 60.402 61.300 0.129 0.000 1.041 171 I CB 1.879 39.916 38.000 0.063 0.000 1.235 171 I HN 0.717 nan 8.210 nan 0.000 0.423 172 R N 3.941 124.438 120.500 -0.005 0.000 2.538 172 R HA 0.506 4.846 4.340 0.000 0.000 0.292 172 R C -1.355 174.915 176.300 -0.051 0.000 1.008 172 R CA -0.613 55.435 56.100 -0.087 0.000 0.896 172 R CB 1.938 32.129 30.300 -0.182 0.000 1.187 172 R HN 0.584 nan 8.270 nan 0.000 0.440 173 V N 3.429 123.313 119.914 -0.050 0.000 2.521 173 V HA 0.241 4.361 4.120 0.000 0.000 0.286 173 V C 1.024 177.086 176.094 -0.052 0.000 1.034 173 V CA 0.065 62.341 62.300 -0.040 0.000 1.045 173 V CB 0.815 32.620 31.823 -0.030 0.000 0.974 173 V HN 0.933 nan 8.190 nan 0.000 0.480 174 T N 3.034 117.556 114.554 -0.052 0.000 2.888 174 T HA 0.798 5.148 4.350 0.000 0.000 0.288 174 T C -0.490 174.173 174.700 -0.063 0.000 1.063 174 T CA -1.163 60.900 62.100 -0.062 0.000 1.010 174 T CB 2.149 70.975 68.868 -0.071 0.000 1.214 174 T HN 0.781 nan 8.240 nan 0.000 0.533 175 R N -0.819 119.641 120.500 -0.068 0.000 2.832 175 R HA 0.768 5.108 4.340 0.000 0.000 0.271 175 R C -0.875 175.364 176.300 -0.101 0.000 0.996 175 R CA -0.908 55.150 56.100 -0.070 0.000 0.977 175 R CB 0.592 30.863 30.300 -0.049 0.000 1.168 175 R HN 0.660 nan 8.270 nan 0.000 0.482 176 C N 2.080 121.316 119.300 -0.108 0.000 2.637 176 C HA 0.435 4.895 4.460 0.000 0.000 0.418 176 C C 1.379 176.306 174.990 -0.105 0.000 1.319 176 C CA 0.177 59.106 59.018 -0.149 0.000 1.949 176 C CB 0.419 28.087 27.740 -0.121 0.000 2.639 176 C HN 0.910 nan 8.230 nan 0.000 0.594 177 G N 2.035 110.739 108.800 -0.161 0.000 2.509 177 G HA2 0.654 4.614 3.960 0.000 0.000 0.269 177 G HA3 0.654 4.614 3.960 0.000 0.000 0.269 177 G C -0.398 174.639 174.900 0.228 0.000 1.416 177 G CA 0.160 45.323 45.100 0.106 0.000 1.052 177 G HN 1.057 nan 8.290 nan 0.000 0.542 178 S N -2.130 113.821 115.700 0.418 0.000 2.570 178 S HA 0.722 5.192 4.470 0.000 0.000 0.270 178 S C -0.842 173.921 174.600 0.272 0.000 1.149 178 S CA -0.972 57.413 58.200 0.308 0.000 0.837 178 S CB 2.296 65.609 63.200 0.189 0.000 1.124 178 S HN 0.693 nan 8.310 nan 0.000 0.465 179 R N -0.015 120.608 120.500 0.204 0.000 2.828 179 R HA 0.548 4.888 4.340 0.000 0.000 0.264 179 R C -0.663 175.653 176.300 0.027 0.000 1.022 179 R CA -0.865 55.297 56.100 0.104 0.000 1.021 179 R CB 0.704 31.081 30.300 0.129 0.000 1.163 179 R HN 0.734 nan 8.270 nan 0.000 0.494 180 H N 1.144 120.238 119.070 0.041 0.000 2.745 180 H HA 0.074 4.630 4.556 0.000 0.000 0.373 180 H C -1.794 173.512 175.328 -0.037 0.000 1.226 180 H CA -0.570 55.434 56.048 -0.073 0.000 1.435 180 H CB 0.119 29.825 29.762 -0.094 0.000 1.461 180 H HN 0.315 nan 8.280 nan 0.000 0.616 181 P HA 0.031 nan 4.420 nan 0.000 0.266 181 P C -0.995 176.333 177.300 0.046 0.000 1.193 181 P CA -0.115 63.013 63.100 0.047 0.000 0.770 181 P CB 0.393 32.104 31.700 0.018 0.000 0.836 182 A N 2.503 125.340 122.820 0.028 0.000 2.366 182 A HA 0.327 4.647 4.320 0.000 0.000 0.272 182 A C 0.778 178.362 177.584 0.000 0.000 1.135 182 A CA -0.255 51.788 52.037 0.009 0.000 0.804 182 A CB 0.013 19.006 19.000 -0.011 0.000 1.064 182 A HN 0.638 nan 8.150 nan 0.000 0.499 183 D N 1.108 121.506 120.400 -0.003 0.000 2.502 183 D HA 0.057 4.697 4.640 0.000 0.000 0.232 183 D C -0.032 176.268 176.300 0.000 0.000 1.137 183 D CA -0.029 53.968 54.000 -0.006 0.000 0.827 183 D CB 0.044 40.836 40.800 -0.013 0.000 1.141 183 D HN 0.200 nan 8.370 nan 0.000 0.517 184 K N 1.005 121.408 120.400 0.006 0.000 2.368 184 K HA 0.350 4.670 4.320 0.000 0.000 0.282 184 K C -0.602 176.022 176.600 0.041 0.000 1.035 184 K CA -0.322 55.977 56.287 0.020 0.000 0.973 184 K CB 1.832 34.342 32.500 0.017 0.000 0.957 184 K HN -0.050 nan 8.250 nan 0.000 0.474 185 V N 4.480 124.431 119.914 0.062 0.000 2.398 185 V HA 0.157 4.277 4.120 0.000 0.000 0.282 185 V C -0.111 176.077 176.094 0.157 0.000 1.014 185 V CA -0.866 61.500 62.300 0.110 0.000 0.838 185 V CB 1.424 33.296 31.823 0.081 0.000 1.018 185 V HN 0.445 nan 8.190 nan 0.000 0.432 186 I N 7.194 127.875 120.570 0.184 0.000 2.421 186 I HA 0.289 4.459 4.170 0.000 0.000 0.291 186 I C -1.743 174.521 176.117 0.245 0.000 1.089 186 I CA -1.755 59.651 61.300 0.176 0.000 1.354 186 I CB 0.447 38.521 38.000 0.124 0.000 1.413 186 I HN 0.568 nan 8.210 nan 0.000 0.513 187 P HA 0.449 nan 4.420 nan 0.000 0.284 187 P C -0.979 176.386 177.300 0.110 0.000 1.258 187 P CA -0.734 62.438 63.100 0.120 0.000 0.824 187 P CB 1.141 32.887 31.700 0.078 0.000 1.038 188 Q N 0.610 120.444 119.800 0.056 0.000 2.268 188 Q HA 0.271 4.611 4.340 0.000 0.000 0.266 188 Q C -1.217 174.774 176.000 -0.015 0.000 1.006 188 Q CA -0.552 55.305 55.803 0.090 0.000 0.824 188 Q CB 1.868 30.783 28.738 0.294 0.000 1.306 188 Q HN 0.282 nan 8.270 nan 0.000 0.424 189 E N 2.068 122.263 120.200 -0.009 0.000 2.290 189 E HA 0.062 4.412 4.350 0.000 0.000 0.277 189 E C -0.943 175.643 176.600 -0.023 0.000 1.035 189 E CA 0.005 56.384 56.400 -0.035 0.000 0.873 189 E CB 0.597 30.285 29.700 -0.021 0.000 1.029 189 E HN 0.405 nan 8.360 nan 0.000 0.419 190 D N 3.725 124.096 120.400 -0.050 0.000 2.567 190 D HA -0.102 4.538 4.640 0.000 0.000 0.228 190 D C -1.577 174.711 176.300 -0.020 0.000 1.185 190 D CA -0.855 53.121 54.000 -0.040 0.000 0.874 190 D CB 0.665 41.434 40.800 -0.052 0.000 1.219 190 D HN 0.267 nan 8.370 nan 0.000 0.494 191 P HA -0.005 nan 4.420 nan 0.000 0.230 191 P C 0.686 177.979 177.300 -0.012 0.000 1.158 191 P CA 0.782 63.877 63.100 -0.008 0.000 0.769 191 P CB 0.308 32.005 31.700 -0.004 0.000 0.807 192 R N -1.415 119.074 120.500 -0.018 0.000 2.334 192 R HA 0.347 4.687 4.340 0.000 0.000 0.216 192 R C 1.252 177.540 176.300 -0.020 0.000 0.905 192 R CA 0.749 56.839 56.100 -0.017 0.000 1.064 192 R CB -0.349 29.940 30.300 -0.019 0.000 1.046 192 R HN 0.161 nan 8.270 nan 0.000 0.508 193 G N 0.051 108.836 108.800 -0.024 0.000 2.144 193 G HA2 -0.264 3.696 3.960 0.000 0.000 0.218 193 G HA3 -0.264 3.696 3.960 0.000 0.000 0.218 193 G C -0.659 174.218 174.900 -0.039 0.000 0.988 193 G CA -0.296 44.788 45.100 -0.026 0.000 0.659 193 G HN 0.369 nan 8.290 nan 0.000 0.522 194 N N 1.026 119.695 118.700 -0.052 0.000 2.479 194 N HA 0.509 5.249 4.740 0.000 0.000 0.285 194 N C 0.060 175.494 175.510 -0.126 0.000 1.075 194 N CA 0.071 53.078 53.050 -0.072 0.000 0.967 194 N CB 1.029 39.476 38.487 -0.065 0.000 1.137 194 N HN 0.089 nan 8.380 nan 0.000 0.472 195 T N 2.850 117.302 114.554 -0.170 0.000 2.769 195 T HA 0.148 4.498 4.350 0.000 0.000 0.293 195 T C 0.017 174.383 174.700 -0.557 0.000 0.931 195 T CA -0.166 61.737 62.100 -0.328 0.000 1.139 195 T CB -0.034 68.633 68.868 -0.335 0.000 0.881 195 T HN 0.097 nan 8.240 nan 0.000 0.532 196 L N 3.749 124.684 121.223 -0.479 0.000 2.352 196 L HA 0.531 4.871 4.340 0.000 0.000 0.269 196 L C -0.643 175.881 176.870 -0.577 0.000 1.034 196 L CA -0.698 53.847 54.840 -0.491 0.000 0.806 196 L CB 0.796 42.669 42.059 -0.310 0.000 1.244 196 L HN 0.569 nan 8.230 nan 0.000 0.447 197 Y N 0.380 120.617 120.300 -0.105 0.000 2.376 197 Y HA 0.379 4.929 4.550 0.000 0.000 0.340 197 Y C -0.475 175.385 175.900 -0.067 0.000 0.965 197 Y CA -0.632 57.450 58.100 -0.029 0.000 1.078 197 Y CB 1.474 39.924 38.460 -0.017 0.000 1.193 197 Y HN 0.405 nan 8.280 nan 0.000 0.452 198 W N 3.548 124.927 121.300 0.132 0.000 2.496 198 W HA 0.491 5.151 4.660 0.000 0.000 0.327 198 W C -0.671 175.888 176.519 0.067 0.000 1.086 198 W CA -1.105 56.286 57.345 0.076 0.000 1.222 198 W CB 1.619 31.104 29.460 0.041 0.000 1.304 198 W HN 0.151 nan 8.180 nan 0.000 0.547 199 I N 3.797 124.574 120.570 0.345 0.000 2.452 199 I HA 0.191 4.361 4.170 0.000 0.000 0.287 199 I C 1.257 177.463 176.117 0.148 0.000 1.079 199 I CA -0.353 61.056 61.300 0.183 0.000 1.387 199 I CB 0.094 38.160 38.000 0.110 0.000 1.404 199 I HN 0.576 nan 8.210 nan 0.000 0.522 200 G N 7.260 116.113 108.800 0.087 0.000 2.529 200 G HA2 0.419 4.379 3.960 0.000 0.000 0.277 200 G HA3 0.419 4.379 3.960 0.000 0.000 0.277 200 G C -2.308 172.604 174.900 0.019 0.000 1.383 200 G CA -0.423 44.706 45.100 0.049 0.000 1.050 200 G HN 0.632 nan 8.290 nan 0.000 0.526 201 P HA 0.354 nan 4.420 nan 0.000 0.282 201 P C -2.554 174.741 177.300 -0.008 0.000 1.259 201 P CA -1.491 61.608 63.100 -0.002 0.000 0.826 201 P CB 0.257 31.956 31.700 -0.001 0.000 1.064 202 P HA -0.059 nan 4.420 nan 0.000 0.264 202 P C 0.735 178.046 177.300 0.019 0.000 1.156 202 P CA 0.726 63.829 63.100 0.006 0.000 0.756 202 P CB -0.095 31.628 31.700 0.040 0.000 0.764 203 G N 2.184 111.004 108.800 0.033 0.000 2.684 203 G HA2 0.072 4.032 3.960 0.000 0.000 0.255 203 G HA3 0.072 4.032 3.960 0.000 0.000 0.255 203 G C -0.418 174.511 174.900 0.048 0.000 1.219 203 G CA -0.544 44.583 45.100 0.046 0.000 0.901 203 G HN 0.433 nan 8.290 nan 0.000 0.548 204 D N 0.292 120.731 120.400 0.065 0.000 2.493 204 D HA 0.051 4.691 4.640 0.000 0.000 0.240 204 D C 0.564 176.916 176.300 0.087 0.000 1.142 204 D CA 0.626 54.669 54.000 0.071 0.000 0.872 204 D CB 0.692 41.542 40.800 0.084 0.000 1.173 204 D HN 0.202 nan 8.370 nan 0.000 0.467 205 K N 1.687 122.003 120.400 -0.139 0.000 2.511 205 K HA -0.159 4.161 4.320 0.000 0.000 0.277 205 K C 0.164 176.732 176.600 -0.053 0.000 1.025 205 K CA 0.524 56.591 56.287 -0.367 0.000 1.112 205 K CB 0.411 32.553 32.500 -0.596 0.000 0.859 205 K HN 0.456 nan 8.250 nan 0.000 0.485 206 Y N 1.918 122.060 120.300 -0.264 0.000 2.891 206 Y HA 0.108 4.658 4.550 0.000 0.000 0.228 206 Y C 0.095 175.909 175.900 -0.144 0.000 1.000 206 Y CA 0.058 57.969 58.100 -0.315 0.000 1.491 206 Y CB 0.047 38.073 38.460 -0.722 0.000 1.394 206 Y HN 0.604 nan 8.280 nan 0.000 0.477 207 D N 1.481 121.626 120.400 -0.425 0.000 2.374 207 D HA 0.409 5.049 4.640 0.000 0.000 0.240 207 D C -0.402 175.896 176.300 -0.003 0.000 1.229 207 D CA 0.469 54.285 54.000 -0.306 0.000 0.895 207 D CB 0.664 41.325 40.800 -0.233 0.000 1.046 207 D HN 0.449 nan 8.370 nan 0.000 0.498 208 A N 3.508 126.315 122.820 -0.022 0.000 2.610 208 A HA 0.542 4.862 4.320 0.000 0.000 0.290 208 A C 0.910 178.529 177.584 0.060 0.000 1.001 208 A CA -0.171 51.931 52.037 0.108 0.000 1.004 208 A CB 0.126 19.110 19.000 -0.028 0.000 1.220 208 A HN 0.530 nan 8.150 nan 0.000 0.507 209 G N 0.442 109.249 108.800 0.012 0.000 2.690 209 G HA2 0.354 4.314 3.960 0.000 0.000 0.239 209 G HA3 0.354 4.314 3.960 0.000 0.000 0.239 209 G C -0.840 174.062 174.900 0.005 0.000 1.233 209 G CA -0.617 44.477 45.100 -0.009 0.000 0.847 209 G HN 0.110 nan 8.290 nan 0.000 0.588 210 P HA -0.211 nan 4.420 nan 0.000 0.226 210 P C 0.778 178.064 177.300 -0.024 0.000 1.154 210 P CA 2.179 65.271 63.100 -0.014 0.000 0.918 210 P CB -0.014 31.673 31.700 -0.021 0.000 0.790 211 D N -3.071 117.313 120.400 -0.026 0.000 2.525 211 D HA 0.075 4.715 4.640 0.000 0.000 0.229 211 D C 0.265 176.545 176.300 -0.034 0.000 1.202 211 D CA -0.309 53.669 54.000 -0.038 0.000 0.828 211 D CB -0.718 40.057 40.800 -0.041 0.000 1.008 211 D HN 0.166 nan 8.370 nan 0.000 0.493 212 T N -2.464 112.083 114.554 -0.012 0.000 2.847 212 T HA 0.157 4.507 4.350 0.000 0.000 0.279 212 T C 1.123 175.793 174.700 -0.050 0.000 0.984 212 T CA -0.515 61.575 62.100 -0.017 0.000 0.988 212 T CB 1.461 70.369 68.868 0.066 0.000 1.040 212 T HN -0.002 nan 8.240 nan 0.000 0.528 213 D N 0.488 120.799 120.400 -0.148 0.000 2.144 213 D HA -0.121 4.519 4.640 0.000 0.000 0.200 213 D C 1.615 177.831 176.300 -0.141 0.000 0.978 213 D CA 1.114 55.000 54.000 -0.190 0.000 0.833 213 D CB -0.693 39.934 40.800 -0.289 0.000 0.961 213 D HN 0.483 nan 8.370 nan 0.000 0.470 214 F N 1.980 121.933 119.950 0.004 0.000 2.046 214 F HA -0.038 4.489 4.527 0.000 0.000 0.297 214 F C 2.957 178.766 175.800 0.015 0.000 1.123 214 F CA 1.140 59.147 58.000 0.011 0.000 1.199 214 F CB -1.217 37.788 39.000 0.007 0.000 0.972 214 F HN 0.090 nan 8.300 nan 0.000 0.474 215 A N 0.214 123.162 122.820 0.213 0.000 1.873 215 A HA -0.198 4.122 4.320 0.000 0.000 0.218 215 A C 2.464 180.114 177.584 0.112 0.000 1.193 215 A CA 2.534 54.646 52.037 0.125 0.000 0.629 215 A CB -1.500 17.543 19.000 0.072 0.000 0.826 215 A HN 0.362 nan 8.150 nan 0.000 0.447 216 A N -0.796 122.073 122.820 0.082 0.000 1.865 216 A HA -0.071 4.249 4.320 0.000 0.000 0.217 216 A C 2.270 179.956 177.584 0.171 0.000 1.191 216 A CA 2.102 54.205 52.037 0.109 0.000 0.623 216 A CB -1.104 17.921 19.000 0.042 0.000 0.826 216 A HN 0.503 nan 8.150 nan 0.000 0.444 217 V N 0.680 120.664 119.914 0.116 0.000 2.343 217 V HA -0.226 3.894 4.120 0.000 0.000 0.247 217 V C 2.085 178.232 176.094 0.088 0.000 1.051 217 V CA 2.216 64.574 62.300 0.095 0.000 1.036 217 V CB -0.810 31.060 31.823 0.079 0.000 0.654 217 V HN 0.523 nan 8.190 nan 0.000 0.451 218 D N -0.095 120.368 120.400 0.106 0.000 2.178 218 D HA -0.153 4.487 4.640 0.000 0.000 0.202 218 D C 2.026 178.365 176.300 0.065 0.000 0.974 218 D CA 1.058 55.104 54.000 0.076 0.000 0.841 218 D CB -0.079 40.766 40.800 0.076 0.000 0.953 218 D HN 0.526 nan 8.370 nan 0.000 0.478 219 E N -0.560 119.708 120.200 0.113 0.000 2.502 219 E HA 0.172 4.522 4.350 0.000 0.000 0.194 219 E C 0.932 177.539 176.600 0.013 0.000 1.062 219 E CA 0.289 56.764 56.400 0.125 0.000 0.867 219 E CB 0.323 30.178 29.700 0.259 0.000 0.888 219 E HN 0.282 nan 8.360 nan 0.000 0.510 220 G N 0.303 109.093 108.800 -0.017 0.000 2.130 220 G HA2 -0.264 3.696 3.960 0.000 0.000 0.216 220 G HA3 -0.264 3.696 3.960 0.000 0.000 0.216 220 G C -0.529 174.208 174.900 -0.272 0.000 0.999 220 G CA -0.321 44.684 45.100 -0.158 0.000 0.686 220 G HN 0.195 nan 8.290 nan 0.000 0.515 221 Y N -0.822 119.470 120.300 -0.013 0.000 2.420 221 Y HA 0.569 5.119 4.550 -0.000 0.000 0.334 221 Y C 0.993 176.884 175.900 -0.015 0.000 1.094 221 Y CA -1.084 57.008 58.100 -0.015 0.000 1.126 221 Y CB 1.827 40.280 38.460 -0.011 0.000 1.217 221 Y HN 0.059 nan 8.280 nan 0.000 0.462 222 V N 2.424 122.429 119.914 0.152 0.000 2.585 222 V HA 0.021 4.141 4.120 0.000 0.000 0.296 222 V C 0.281 176.425 176.094 0.084 0.000 1.035 222 V CA 0.017 62.369 62.300 0.086 0.000 1.084 222 V CB 0.939 32.796 31.823 0.057 0.000 0.953 222 V HN 0.786 nan 8.190 nan 0.000 0.483 223 S N 5.290 121.015 115.700 0.042 0.000 2.457 223 S HA 0.576 5.046 4.470 0.000 0.000 0.289 223 S C -0.761 173.835 174.600 -0.007 0.000 1.163 223 S CA -0.603 57.600 58.200 0.005 0.000 1.078 223 S CB 1.194 64.382 63.200 -0.020 0.000 0.987 223 S HN 0.477 nan 8.310 nan 0.000 0.482 224 V N 5.352 125.258 119.914 -0.014 0.000 2.409 224 V HA 0.466 4.586 4.120 0.000 0.000 0.291 224 V C -0.122 175.954 176.094 -0.030 0.000 1.020 224 V CA -0.579 61.712 62.300 -0.016 0.000 0.848 224 V CB 1.764 33.584 31.823 -0.004 0.000 0.990 224 V HN 0.982 nan 8.190 nan 0.000 0.430 225 T N 7.775 122.307 114.554 -0.038 0.000 2.770 225 T HA 0.439 4.789 4.350 0.000 0.000 0.283 225 T C -2.738 171.938 174.700 -0.040 0.000 0.988 225 T CA -1.340 60.730 62.100 -0.049 0.000 0.957 225 T CB 1.845 70.668 68.868 -0.075 0.000 0.930 225 T HN 0.419 nan 8.240 nan 0.000 0.443 226 P HA 0.380 nan 4.420 nan 0.000 0.276 226 P C -1.068 176.202 177.300 -0.050 0.000 1.235 226 P CA -0.594 62.492 63.100 -0.022 0.000 0.772 226 P CB 0.701 32.400 31.700 -0.003 0.000 0.871 227 L N 4.171 125.365 121.223 -0.049 0.000 2.354 227 L HA 0.535 4.875 4.340 0.000 0.000 0.269 227 L C 0.615 177.462 176.870 -0.038 0.000 1.005 227 L CA -0.603 54.174 54.840 -0.105 0.000 0.819 227 L CB 1.295 43.303 42.059 -0.084 0.000 1.311 227 L HN 0.575 nan 8.230 nan 0.000 0.423 228 H N -0.071 118.996 119.070 -0.004 0.000 2.908 228 H HA 0.570 5.126 4.556 0.000 0.000 0.350 228 H C -0.924 174.405 175.328 0.002 0.000 1.217 228 H CA -0.952 55.097 56.048 0.001 0.000 1.168 228 H CB 1.877 31.647 29.762 0.014 0.000 1.891 228 H HN 0.215 nan 8.280 nan 0.000 0.566 229 V N 0.280 120.381 119.914 0.313 0.000 3.578 229 V HA -0.033 4.087 4.120 0.000 0.000 0.290 229 V C 0.016 176.233 176.094 0.205 0.000 1.376 229 V CA 0.439 62.852 62.300 0.190 0.000 1.083 229 V CB -0.145 31.734 31.823 0.093 0.000 0.911 229 V HN 0.672 nan 8.190 nan 0.000 0.433 230 D N 0.357 120.919 120.400 0.269 0.000 2.338 230 D HA 0.089 4.729 4.640 0.000 0.000 0.255 230 D C 0.705 177.094 176.300 0.148 0.000 1.237 230 D CA -0.094 53.956 54.000 0.084 0.000 0.883 230 D CB 1.507 42.234 40.800 -0.123 0.000 1.087 230 D HN 0.009 nan 8.370 nan 0.000 0.485 231 L N 3.131 124.390 121.223 0.060 0.000 2.492 231 L HA 0.076 4.416 4.340 0.000 0.000 0.223 231 L C 0.853 177.699 176.870 -0.039 0.000 1.132 231 L CA 0.696 55.551 54.840 0.024 0.000 0.850 231 L CB -0.545 41.514 42.059 0.000 0.000 0.966 231 L HN 0.366 nan 8.230 nan 0.000 0.454 232 T N 1.034 115.516 114.554 -0.120 0.000 2.769 232 T HA 0.283 4.633 4.350 0.000 0.000 0.293 232 T C 0.612 175.078 174.700 -0.389 0.000 0.931 232 T CA -0.045 61.880 62.100 -0.291 0.000 1.139 232 T CB 0.620 69.194 68.868 -0.489 0.000 0.881 232 T HN 0.277 nan 8.240 nan 0.000 0.532 233 A N 4.471 127.164 122.820 -0.211 0.000 2.805 233 A HA 0.184 4.504 4.320 0.000 0.000 0.301 233 A C 1.359 178.890 177.584 -0.087 0.000 1.557 233 A CA -0.435 51.537 52.037 -0.108 0.000 1.254 233 A CB -0.366 18.610 19.000 -0.040 0.000 1.114 233 A HN 0.964 nan 8.150 nan 0.000 0.553 234 H N 1.750 120.850 119.070 0.051 0.000 2.353 234 H HA -0.147 4.409 4.556 0.000 0.000 0.300 234 H C 2.427 177.798 175.328 0.072 0.000 1.090 234 H CA 2.064 58.145 56.048 0.055 0.000 1.327 234 H CB -0.244 29.528 29.762 0.016 0.000 1.383 234 H HN 0.806 nan 8.280 nan 0.000 0.508 235 S N 0.760 116.565 115.700 0.175 0.000 2.442 235 S HA -0.001 4.469 4.470 0.000 0.000 0.236 235 S C 2.178 176.839 174.600 0.102 0.000 1.007 235 S CA 0.682 58.953 58.200 0.119 0.000 0.965 235 S CB -0.194 63.057 63.200 0.086 0.000 0.773 235 S HN 0.433 nan 8.310 nan 0.000 0.504 236 A N 0.576 123.447 122.820 0.086 0.000 2.238 236 A HA 0.183 4.503 4.320 0.000 0.000 0.208 236 A C 1.601 179.232 177.584 0.078 0.000 1.177 236 A CA 0.701 52.773 52.037 0.057 0.000 0.804 236 A CB -0.940 18.068 19.000 0.013 0.000 0.823 236 A HN 0.688 nan 8.150 nan 0.000 0.482 237 H N 1.078 120.170 119.070 0.038 0.000 2.255 237 H HA -0.213 4.343 4.556 0.000 0.000 0.290 237 H C 1.432 176.791 175.328 0.053 0.000 1.087 237 H CA 2.632 58.708 56.048 0.046 0.000 1.213 237 H CB 0.100 29.899 29.762 0.062 0.000 1.349 237 H HN 0.421 nan 8.280 nan 0.000 0.487 238 D N -0.407 120.101 120.400 0.179 0.000 2.144 238 D HA -0.126 4.514 4.640 0.000 0.000 0.200 238 D C 2.515 178.851 176.300 0.060 0.000 0.978 238 D CA 1.215 55.288 54.000 0.123 0.000 0.833 238 D CB -0.414 40.472 40.800 0.142 0.000 0.961 238 D HN 0.289 nan 8.370 nan 0.000 0.470 239 V N 1.094 121.043 119.914 0.059 0.000 2.287 239 V HA -0.236 3.884 4.120 0.000 0.000 0.248 239 V C 2.744 178.889 176.094 0.085 0.000 1.053 239 V CA 1.196 63.533 62.300 0.062 0.000 1.027 239 V CB -0.598 31.247 31.823 0.037 0.000 0.646 239 V HN 0.056 nan 8.190 nan 0.000 0.447 240 V N -0.535 119.401 119.914 0.036 0.000 2.295 240 V HA -0.272 3.848 4.120 0.000 0.000 0.246 240 V C 2.643 178.802 176.094 0.108 0.000 1.049 240 V CA 2.404 64.748 62.300 0.073 0.000 1.024 240 V CB -0.819 30.990 31.823 -0.023 0.000 0.648 240 V HN 0.592 nan 8.190 nan 0.000 0.447 241 S N -0.345 115.342 115.700 -0.021 0.000 2.382 241 S HA -0.228 4.242 4.470 0.000 0.000 0.228 241 S C 1.698 176.324 174.600 0.043 0.000 1.027 241 S CA 1.792 59.978 58.200 -0.024 0.000 0.991 241 S CB -0.446 62.703 63.200 -0.086 0.000 0.823 241 S HN 0.661 nan 8.310 nan 0.000 0.469 242 D N -0.540 119.906 120.400 0.077 0.000 2.224 242 D HA -0.039 4.601 4.640 0.000 0.000 0.205 242 D C 1.266 177.631 176.300 0.109 0.000 0.965 242 D CA 0.595 54.644 54.000 0.081 0.000 0.852 242 D CB -0.326 40.527 40.800 0.089 0.000 0.947 242 D HN 0.646 nan 8.370 nan 0.000 0.494 243 W N 0.829 122.118 121.300 -0.019 0.000 2.443 243 W HA -0.061 4.599 4.660 0.000 0.000 0.296 243 W C 1.661 178.169 176.519 -0.019 0.000 1.202 243 W CA 0.463 57.798 57.345 -0.016 0.000 1.312 243 W CB -0.230 29.219 29.460 -0.019 0.000 1.120 243 W HN -0.157 nan 8.180 nan 0.000 0.536 244 L N 0.962 122.164 121.223 -0.034 0.000 2.017 244 L HA -0.232 4.108 4.340 0.000 0.000 0.208 244 L C 2.159 178.881 176.870 -0.246 0.000 1.073 244 L CA 2.048 56.754 54.840 -0.224 0.000 0.745 244 L CB -1.461 40.579 42.059 -0.032 0.000 0.894 244 L HN 0.012 nan 8.230 nan 0.000 0.432 245 D N -1.528 118.795 120.400 -0.128 0.000 2.097 245 D HA -0.170 4.470 4.640 0.000 0.000 0.197 245 D C 2.291 178.513 176.300 -0.130 0.000 0.984 245 D CA 1.494 55.434 54.000 -0.100 0.000 0.826 245 D CB 0.185 40.965 40.800 -0.034 0.000 0.973 245 D HN 0.241 nan 8.370 nan 0.000 0.460 246 S N 0.238 115.853 115.700 -0.141 0.000 2.419 246 S HA -0.136 4.334 4.470 0.000 0.000 0.235 246 S C 1.974 176.442 174.600 -0.220 0.000 1.019 246 S CA 1.423 59.540 58.200 -0.138 0.000 0.982 246 S CB -0.021 63.128 63.200 -0.084 0.000 0.789 246 S HN 0.215 nan 8.310 nan 0.000 0.490 247 V N -2.080 117.597 119.914 -0.395 0.000 3.647 247 V HA 0.523 4.643 4.120 0.000 0.000 0.279 247 V C 1.257 177.177 176.094 -0.288 0.000 1.314 247 V CA 0.380 62.435 62.300 -0.408 0.000 1.125 247 V CB -0.923 30.471 31.823 -0.716 0.000 0.907 247 V HN 0.530 nan 8.190 nan 0.000 0.434 248 G N 1.401 110.059 108.800 -0.236 0.000 2.338 248 G HA2 -0.157 3.803 3.960 0.000 0.000 0.296 248 G HA3 -0.157 3.803 3.960 0.000 0.000 0.296 248 G C 0.042 174.827 174.900 -0.192 0.000 1.040 248 G CA 0.614 45.609 45.100 -0.175 0.000 1.004 248 G HN 1.894 nan 8.290 nan 0.000 0.509 249 V N -1.876 117.902 119.914 -0.226 0.000 2.328 249 V HA 0.867 4.987 4.120 0.000 0.000 0.278 249 V C 1.043 177.059 176.094 -0.130 0.000 1.021 249 V CA 0.432 62.627 62.300 -0.176 0.000 0.838 249 V CB 1.021 32.738 31.823 -0.176 0.000 0.999 249 V HN 2.222 nan 8.190 nan 0.000 0.447 250 G N 2.993 111.726 108.800 -0.111 0.000 2.148 250 G HA2 -0.107 3.853 3.960 0.000 0.000 0.203 250 G HA3 -0.107 3.853 3.960 0.000 0.000 0.203 250 G C 0.247 175.093 174.900 -0.090 0.000 0.993 250 G CA 0.342 45.391 45.100 -0.085 0.000 0.661 250 G HN 1.779 nan 8.290 nan 0.000 0.518 251 T N -1.265 113.216 114.554 -0.123 0.000 2.894 251 T HA 0.575 4.925 4.350 0.000 0.000 0.309 251 T C 0.927 175.478 174.700 -0.249 0.000 1.208 251 T CA 0.597 62.613 62.100 -0.140 0.000 1.016 251 T CB 1.633 70.458 68.868 -0.072 0.000 1.192 251 T HN 0.533 nan 8.240 nan 0.000 0.491 252 Q N 1.138 120.669 119.800 -0.448 0.000 2.352 252 Q HA 0.218 4.558 4.340 0.000 0.000 0.212 252 Q C -0.217 175.290 176.000 -0.822 0.000 0.888 252 Q CA -0.411 54.954 55.803 -0.729 0.000 0.934 252 Q CB 0.381 28.552 28.738 -0.944 0.000 1.093 252 Q HN 0.678 nan 8.270 nan 0.000 0.523 253 W N 0.000 121.282 121.300 -0.030 0.000 2.388 253 W HA 0.000 4.660 4.660 0.000 0.000 0.303 253 W CA 0.000 57.328 57.345 -0.028 0.000 1.226 253 W CB 0.000 29.447 29.460 -0.021 0.000 1.126 253 W HN 0.000 nan 8.180 nan 0.000 0.535