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 3cb9_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKGEELFTGV VPILVELDGD VNGHKFSVSG EGEGDATYGK LTLKFISTTG DATA SEQUENCE KLPVPWPTLV TTLXXXVQCF SRYPDHMKRH DFFKSAMPEG YVQERTISFK DATA SEQUENCE DDGNYKTRAE VKFEGDTLVN RIELKGIDFK EDGNILGHKL EYNYNRSNVY DATA SEQUENCE ITADKQKNGI KANFKTRHNI EDGSVQLADH YQQNTPIGDG PVLLPDNHYL DATA SEQUENCE STCSALSKDP NEKRDHMVLL EFVTAAGITH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.576 174.600 -0.040 0.000 1.055 2 S CA 0.000 58.163 58.200 -0.061 0.000 1.107 2 S CB 0.000 63.151 63.200 -0.081 0.000 0.593 3 K N 0.734 121.112 120.400 -0.036 0.000 2.057 3 K HA -0.015 4.304 4.320 -0.002 0.000 0.207 3 K C 2.033 178.623 176.600 -0.017 0.000 1.049 3 K CA 1.981 58.250 56.287 -0.030 0.000 0.931 3 K CB -1.176 31.303 32.500 -0.035 0.000 0.714 3 K HN 0.778 nan 8.250 nan 0.000 0.440 4 G N 1.033 109.831 108.800 -0.003 0.000 2.432 4 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.219 4 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.219 4 G C 1.278 176.276 174.900 0.162 0.000 1.135 4 G CA 0.918 46.055 45.100 0.062 0.000 0.767 4 G HN 0.551 nan 8.290 nan 0.000 0.550 5 E N 0.704 120.956 120.200 0.086 0.000 2.171 5 E HA -0.210 4.139 4.350 -0.002 0.000 0.197 5 E C 2.119 178.814 176.600 0.159 0.000 0.997 5 E CA 1.278 57.744 56.400 0.110 0.000 0.810 5 E CB -0.176 29.524 29.700 0.000 0.000 0.738 5 E HN 0.638 nan 8.360 nan 0.000 0.467 6 E N 0.085 120.327 120.200 0.069 0.000 2.338 6 E HA -0.122 4.227 4.350 -0.002 0.000 0.197 6 E C 1.949 178.540 176.600 -0.016 0.000 1.007 6 E CA 0.452 56.865 56.400 0.023 0.000 0.849 6 E CB -0.001 29.688 29.700 -0.019 0.000 0.774 6 E HN 0.385 nan 8.360 nan 0.000 0.506 7 L N -0.390 120.802 121.223 -0.051 0.000 2.552 7 L HA -0.014 4.325 4.340 -0.002 0.000 0.227 7 L C 0.893 177.524 176.870 -0.398 0.000 1.146 7 L CA 0.490 55.141 54.840 -0.314 0.000 0.858 7 L CB 0.071 41.778 42.059 -0.588 0.000 0.969 7 L HN 0.105 nan 8.230 nan 0.000 0.451 8 F N -1.648 118.320 119.950 0.031 0.000 2.683 8 F HA 0.059 4.585 4.527 -0.002 0.000 0.306 8 F C 2.155 177.998 175.800 0.072 0.000 1.102 8 F CA 0.083 58.130 58.000 0.079 0.000 1.244 8 F CB -0.041 38.971 39.000 0.021 0.000 1.029 8 F HN -0.024 nan 8.300 nan 0.000 0.545 9 T N -2.657 111.984 114.554 0.145 0.000 3.035 9 T HA 0.250 4.599 4.350 -0.002 0.000 0.268 9 T C 1.173 175.926 174.700 0.089 0.000 1.109 9 T CA 0.757 62.913 62.100 0.094 0.000 1.119 9 T CB -0.156 68.740 68.868 0.048 0.000 0.900 9 T HN 0.183 nan 8.240 nan 0.000 0.503 10 G N 0.392 109.253 108.800 0.102 0.000 3.108 10 G HA2 0.569 4.528 3.960 -0.002 0.000 0.268 10 G HA3 0.569 4.528 3.960 -0.002 0.000 0.268 10 G C -1.111 173.880 174.900 0.152 0.000 1.361 10 G CA -0.809 44.356 45.100 0.108 0.000 1.047 10 G HN 0.201 nan 8.290 nan 0.000 0.540 11 V N 0.134 120.124 119.914 0.125 0.000 2.555 11 V HA 0.352 4.471 4.120 -0.002 0.000 0.286 11 V C -0.050 176.109 176.094 0.108 0.000 1.044 11 V CA -0.199 62.170 62.300 0.116 0.000 1.026 11 V CB 1.016 32.880 31.823 0.069 0.000 0.981 11 V HN 0.378 nan 8.190 nan 0.000 0.480 12 V N 7.762 127.761 119.914 0.142 0.000 2.487 12 V HA 0.413 4.532 4.120 -0.002 0.000 0.298 12 V C -2.223 173.909 176.094 0.063 0.000 1.028 12 V CA -1.896 60.506 62.300 0.169 0.000 0.860 12 V CB 2.116 34.167 31.823 0.380 0.000 0.991 12 V HN 0.738 nan 8.190 nan 0.000 0.427 13 P HA 0.383 nan 4.420 nan 0.000 0.271 13 P C -0.876 176.416 177.300 -0.014 0.000 1.218 13 P CA 0.041 63.134 63.100 -0.011 0.000 0.780 13 P CB 1.018 32.720 31.700 0.003 0.000 0.901 14 I N 2.294 122.824 120.570 -0.068 0.000 2.545 14 I HA 0.404 4.572 4.170 -0.002 0.000 0.292 14 I C -0.146 175.941 176.117 -0.051 0.000 1.040 14 I CA -0.908 60.358 61.300 -0.056 0.000 1.068 14 I CB 1.876 39.806 38.000 -0.116 0.000 1.251 14 I HN 0.071 nan 8.210 nan 0.000 0.424 15 L N 6.151 127.362 121.223 -0.019 0.000 2.365 15 L HA 0.706 5.045 4.340 -0.002 0.000 0.273 15 L C -0.976 175.919 176.870 0.041 0.000 1.000 15 L CA -0.963 53.877 54.840 -0.001 0.000 0.819 15 L CB 2.292 44.352 42.059 0.002 0.000 1.284 15 L HN 0.236 nan 8.230 nan 0.000 0.418 16 V N 1.822 121.788 119.914 0.086 0.000 2.588 16 V HA 0.528 4.647 4.120 -0.002 0.000 0.304 16 V C -0.673 175.513 176.094 0.153 0.000 1.042 16 V CA -0.647 61.748 62.300 0.158 0.000 0.877 16 V CB 2.144 34.163 31.823 0.327 0.000 0.996 16 V HN 0.632 nan 8.190 nan 0.000 0.425 17 E N 4.244 124.512 120.200 0.114 0.000 2.265 17 E HA 0.513 4.862 4.350 -0.002 0.000 0.262 17 E C -1.357 175.281 176.600 0.064 0.000 0.889 17 E CA -0.398 56.056 56.400 0.090 0.000 0.789 17 E CB 3.045 32.778 29.700 0.055 0.000 1.221 17 E HN 0.646 nan 8.360 nan 0.000 0.414 18 L N 2.570 123.826 121.223 0.056 0.000 2.365 18 L HA 0.519 4.858 4.340 -0.002 0.000 0.273 18 L C -1.118 175.701 176.870 -0.085 0.000 1.000 18 L CA -0.544 54.292 54.840 -0.007 0.000 0.819 18 L CB 1.419 43.484 42.059 0.009 0.000 1.284 18 L HN 0.231 nan 8.230 nan 0.000 0.418 19 D N 3.874 124.185 120.400 -0.149 0.000 2.278 19 D HA 0.611 5.250 4.640 -0.002 0.000 0.245 19 D C -0.412 175.637 176.300 -0.418 0.000 1.052 19 D CA -0.089 53.762 54.000 -0.248 0.000 0.834 19 D CB 2.266 42.975 40.800 -0.151 0.000 1.194 19 D HN 0.748 nan 8.370 nan 0.000 0.481 20 G N 0.508 108.836 108.800 -0.786 0.000 2.563 20 G HA2 0.475 4.434 3.960 -0.002 0.000 0.302 20 G HA3 0.475 4.434 3.960 -0.002 0.000 0.302 20 G C -1.483 172.973 174.900 -0.740 0.000 1.301 20 G CA -0.478 43.963 45.100 -1.097 0.000 0.965 20 G HN 0.298 nan 8.290 nan 0.000 0.480 21 D N 0.641 120.852 120.400 -0.314 0.000 2.616 21 D HA 0.373 5.012 4.640 -0.002 0.000 0.238 21 D C -1.252 175.108 176.300 0.100 0.000 1.354 21 D CA -0.262 53.716 54.000 -0.037 0.000 0.970 21 D CB 1.875 42.652 40.800 -0.039 0.000 1.369 21 D HN 0.187 nan 8.370 nan 0.000 0.585 22 V N 4.568 124.620 119.914 0.230 0.000 2.378 22 V HA 0.316 4.435 4.120 -0.002 0.000 0.288 22 V C 0.307 176.532 176.094 0.219 0.000 1.016 22 V CA -0.799 61.615 62.300 0.190 0.000 0.840 22 V CB 1.084 32.929 31.823 0.037 0.000 0.994 22 V HN 0.682 nan 8.190 nan 0.000 0.431 23 N N 4.144 122.977 118.700 0.222 0.000 2.721 23 N HA -0.218 4.521 4.740 -0.002 0.000 0.249 23 N C 1.179 176.709 175.510 0.033 0.000 1.072 23 N CA 1.770 54.927 53.050 0.178 0.000 0.710 23 N CB -1.000 37.635 38.487 0.247 0.000 0.993 23 N HN 1.433 nan 8.380 nan 0.000 0.547 24 G N -1.957 106.850 108.800 0.011 0.000 2.205 24 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.261 24 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.261 24 G C -0.235 174.583 174.900 -0.137 0.000 0.980 24 G CA 0.410 45.458 45.100 -0.087 0.000 0.632 24 G HN 0.671 nan 8.290 nan 0.000 0.533 25 H N 1.618 120.722 119.070 0.057 0.000 2.723 25 H HA 0.310 4.865 4.556 -0.002 0.000 0.294 25 H C 0.280 175.703 175.328 0.157 0.000 1.079 25 H CA 0.031 56.123 56.048 0.074 0.000 1.411 25 H CB 0.819 30.601 29.762 0.034 0.000 1.439 25 H HN 0.138 nan 8.280 nan 0.000 0.474 26 K N 4.534 125.056 120.400 0.203 0.000 2.205 26 K HA 0.319 4.637 4.320 -0.002 0.000 0.279 26 K C 0.011 176.754 176.600 0.240 0.000 1.027 26 K CA -0.419 55.944 56.287 0.127 0.000 0.932 26 K CB 1.080 33.600 32.500 0.034 0.000 1.032 26 K HN 0.518 nan 8.250 nan 0.000 0.466 27 F N -2.138 117.790 119.950 -0.036 0.000 2.741 27 F HA 0.580 5.106 4.527 -0.002 0.000 0.313 27 F C -0.909 174.863 175.800 -0.046 0.000 1.153 27 F CA -1.092 56.877 58.000 -0.052 0.000 0.931 27 F CB 1.381 40.319 39.000 -0.103 0.000 1.335 27 F HN 0.422 nan 8.300 nan 0.000 0.460 28 S N 0.496 116.253 115.700 0.094 0.000 2.556 28 S HA 0.877 5.346 4.470 -0.002 0.000 0.271 28 S C -1.909 172.782 174.600 0.151 0.000 1.135 28 S CA -0.783 57.426 58.200 0.014 0.000 0.858 28 S CB 1.688 64.888 63.200 -0.000 0.000 1.114 28 S HN 0.913 nan 8.310 nan 0.000 0.468 29 V N 1.407 121.410 119.914 0.149 0.000 2.638 29 V HA 0.782 4.900 4.120 -0.002 0.000 0.306 29 V C -0.355 175.882 176.094 0.238 0.000 1.052 29 V CA -0.534 61.921 62.300 0.258 0.000 0.885 29 V CB 1.913 33.925 31.823 0.315 0.000 0.999 29 V HN 1.009 nan 8.190 nan 0.000 0.424 30 S N 2.554 118.414 115.700 0.267 0.000 2.473 30 S HA 0.868 5.337 4.470 -0.002 0.000 0.307 30 S C -0.109 174.645 174.600 0.256 0.000 1.094 30 S CA -0.026 58.301 58.200 0.212 0.000 1.070 30 S CB 1.424 64.703 63.200 0.131 0.000 1.019 30 S HN 1.176 nan 8.310 nan 0.000 0.480 31 G N 2.649 111.574 108.800 0.208 0.000 2.524 31 G HA2 0.683 4.642 3.960 -0.002 0.000 0.310 31 G HA3 0.683 4.642 3.960 -0.002 0.000 0.310 31 G C -1.651 173.187 174.900 -0.103 0.000 1.279 31 G CA -0.643 44.457 45.100 0.000 0.000 0.974 31 G HN 0.650 nan 8.290 nan 0.000 0.484 32 E N -0.436 119.628 120.200 -0.227 0.000 2.340 32 E HA 0.705 5.054 4.350 -0.002 0.000 0.273 32 E C -0.013 176.444 176.600 -0.239 0.000 0.891 32 E CA -0.729 55.567 56.400 -0.173 0.000 0.757 32 E CB 2.721 32.351 29.700 -0.117 0.000 1.231 32 E HN 0.931 nan 8.360 nan 0.000 0.439 33 G N 1.389 110.074 108.800 -0.192 0.000 2.441 33 G HA2 0.311 4.270 3.960 -0.002 0.000 0.225 33 G HA3 0.311 4.270 3.960 -0.002 0.000 0.225 33 G C -1.639 173.150 174.900 -0.185 0.000 1.200 33 G CA -0.504 44.474 45.100 -0.202 0.000 0.947 33 G HN 0.598 nan 8.290 nan 0.000 0.484 34 E N -1.335 118.728 120.200 -0.229 0.000 2.407 34 E HA 0.612 4.961 4.350 -0.002 0.000 0.279 34 E C -0.626 175.731 176.600 -0.405 0.000 1.012 34 E CA -0.824 55.425 56.400 -0.253 0.000 0.800 34 E CB 1.734 31.346 29.700 -0.146 0.000 1.276 34 E HN 1.312 nan 8.360 nan 0.000 0.452 35 G N 0.397 108.853 108.800 -0.574 0.000 2.524 35 G HA2 0.486 4.445 3.960 -0.002 0.000 0.310 35 G HA3 0.486 4.445 3.960 -0.002 0.000 0.310 35 G C -1.571 173.237 174.900 -0.154 0.000 1.279 35 G CA -0.468 44.144 45.100 -0.814 0.000 0.974 35 G HN 0.421 nan 8.290 nan 0.000 0.484 36 D N 1.228 121.672 120.400 0.073 0.000 2.363 36 D HA 0.435 5.074 4.640 -0.002 0.000 0.258 36 D C 1.169 177.653 176.300 0.307 0.000 1.259 36 D CA -0.111 54.041 54.000 0.254 0.000 0.921 36 D CB 1.232 42.190 40.800 0.263 0.000 1.201 36 D HN 0.379 nan 8.370 nan 0.000 0.524 37 A N 1.830 124.895 122.820 0.408 0.000 2.070 37 A HA -0.121 4.198 4.320 -0.002 0.000 0.220 37 A C 1.991 179.634 177.584 0.098 0.000 1.159 37 A CA 1.479 53.686 52.037 0.283 0.000 0.656 37 A CB -0.322 18.828 19.000 0.249 0.000 0.800 37 A HN 0.503 nan 8.150 nan 0.000 0.453 38 T N -1.124 113.415 114.554 -0.025 0.000 2.778 38 T HA -0.179 4.170 4.350 -0.002 0.000 0.269 38 T C 0.919 175.290 174.700 -0.548 0.000 1.050 38 T CA 1.904 63.791 62.100 -0.354 0.000 1.137 38 T CB -0.398 68.118 68.868 -0.586 0.000 0.860 38 T HN 0.699 nan 8.240 nan 0.000 0.468 39 Y N -0.414 119.973 120.300 0.144 0.000 2.557 39 Y HA 0.474 5.023 4.550 -0.002 0.000 0.247 39 Y C 1.642 177.669 175.900 0.212 0.000 1.164 39 Y CA -0.778 57.418 58.100 0.161 0.000 1.218 39 Y CB -0.045 38.520 38.460 0.176 0.000 1.210 39 Y HN 0.200 nan 8.280 nan 0.000 0.529 40 G N 1.458 110.404 108.800 0.242 0.000 2.283 40 G HA2 -0.356 3.602 3.960 -0.002 0.000 0.280 40 G HA3 -0.356 3.602 3.960 -0.002 0.000 0.280 40 G C 0.156 175.165 174.900 0.181 0.000 1.029 40 G CA 0.540 45.765 45.100 0.209 0.000 0.840 40 G HN 0.376 nan 8.290 nan 0.000 0.505 41 K N -0.214 120.269 120.400 0.138 0.000 2.274 41 K HA 0.732 5.050 4.320 -0.002 0.000 0.262 41 K C -0.166 176.304 176.600 -0.217 0.000 0.961 41 K CA -0.927 55.278 56.287 -0.138 0.000 0.833 41 K CB 0.684 33.193 32.500 0.015 0.000 1.102 41 K HN 0.153 nan 8.250 nan 0.000 0.436 42 L N 3.285 124.292 121.223 -0.359 0.000 2.365 42 L HA 0.471 4.810 4.340 -0.002 0.000 0.273 42 L C -0.584 176.096 176.870 -0.317 0.000 1.000 42 L CA -0.795 53.851 54.840 -0.322 0.000 0.819 42 L CB 2.310 44.224 42.059 -0.242 0.000 1.284 42 L HN 0.766 nan 8.230 nan 0.000 0.418 43 T N 1.462 115.852 114.554 -0.273 0.000 2.840 43 T HA 0.779 5.128 4.350 -0.002 0.000 0.287 43 T C -0.749 173.802 174.700 -0.248 0.000 0.991 43 T CA -0.630 61.332 62.100 -0.230 0.000 0.964 43 T CB 1.134 69.890 68.868 -0.187 0.000 0.954 43 T HN 0.332 nan 8.240 nan 0.000 0.438 44 L N 2.161 123.220 121.223 -0.273 0.000 2.422 44 L HA 0.662 5.001 4.340 -0.002 0.000 0.264 44 L C -0.537 176.012 176.870 -0.534 0.000 0.984 44 L CA -0.985 53.582 54.840 -0.455 0.000 0.819 44 L CB 2.815 44.541 42.059 -0.556 0.000 1.330 44 L HN 0.652 nan 8.230 nan 0.000 0.410 45 K N 2.316 122.357 120.400 -0.598 0.000 2.376 45 K HA 0.635 4.954 4.320 -0.002 0.000 0.257 45 K C -1.752 174.521 176.600 -0.544 0.000 0.939 45 K CA -0.421 55.603 56.287 -0.438 0.000 0.809 45 K CB 1.216 33.587 32.500 -0.214 0.000 1.121 45 K HN 0.279 nan 8.250 nan 0.000 0.425 46 F N 4.388 124.297 119.950 -0.069 0.000 2.480 46 F HA 0.502 5.028 4.527 -0.002 0.000 0.329 46 F C 0.086 175.906 175.800 0.033 0.000 1.091 46 F CA -1.013 56.984 58.000 -0.005 0.000 0.972 46 F CB 1.266 40.267 39.000 0.003 0.000 1.150 46 F HN 0.175 nan 8.300 nan 0.000 0.467 47 I N 1.571 122.359 120.570 0.365 0.000 2.465 47 I HA 0.201 4.370 4.170 -0.002 0.000 0.291 47 I C -0.187 176.205 176.117 0.459 0.000 1.014 47 I CA -0.588 60.923 61.300 0.352 0.000 1.093 47 I CB 1.802 39.918 38.000 0.193 0.000 1.267 47 I HN 0.479 nan 8.210 nan 0.000 0.431 48 S N 3.415 119.418 115.700 0.504 0.000 2.439 48 S HA 0.267 4.736 4.470 -0.002 0.000 0.282 48 S C 1.063 175.787 174.600 0.206 0.000 1.170 48 S CA -0.182 58.213 58.200 0.325 0.000 1.054 48 S CB 0.179 63.506 63.200 0.212 0.000 0.956 48 S HN 0.795 nan 8.310 nan 0.000 0.490 49 T N 1.126 115.779 114.554 0.166 0.000 3.001 49 T HA 0.163 4.512 4.350 -0.002 0.000 0.251 49 T C 1.158 175.910 174.700 0.087 0.000 1.040 49 T CA 0.598 62.769 62.100 0.117 0.000 0.985 49 T CB -0.070 68.861 68.868 0.104 0.000 1.011 49 T HN 0.669 nan 8.240 nan 0.000 0.509 50 T N -0.409 114.200 114.554 0.091 0.000 1.559 50 T HA 0.616 4.965 4.350 -0.002 0.000 0.177 50 T C 1.143 175.887 174.700 0.074 0.000 0.688 50 T CA 0.059 62.201 62.100 0.071 0.000 1.094 50 T CB -0.105 68.798 68.868 0.058 0.000 3.358 50 T HN 0.310 nan 8.240 nan 0.000 0.413 51 G N 1.228 110.080 108.800 0.087 0.000 2.554 51 G HA2 0.360 4.319 3.960 -0.002 0.000 0.238 51 G HA3 0.360 4.319 3.960 -0.002 0.000 0.238 51 G C -0.266 174.667 174.900 0.054 0.000 1.259 51 G CA -0.553 44.594 45.100 0.079 0.000 0.843 51 G HN 0.834 nan 8.290 nan 0.000 0.582 52 K N 0.731 121.139 120.400 0.013 0.000 2.504 52 K HA -0.036 4.283 4.320 -0.002 0.000 0.278 52 K C 0.259 176.777 176.600 -0.137 0.000 1.025 52 K CA -0.540 55.716 56.287 -0.052 0.000 1.093 52 K CB 0.147 32.612 32.500 -0.058 0.000 0.873 52 K HN 0.252 nan 8.250 nan 0.000 0.483 53 L N 8.519 129.596 121.223 -0.243 0.000 2.615 53 L HA 0.033 4.372 4.340 -0.002 0.000 0.271 53 L C -1.640 174.972 176.870 -0.431 0.000 1.183 53 L CA -0.636 53.903 54.840 -0.501 0.000 0.933 53 L CB 0.771 42.436 42.059 -0.658 0.000 1.199 53 L HN 0.679 nan 8.230 nan 0.000 0.487 54 P HA 0.036 nan 4.420 nan 0.000 0.255 54 P C -0.423 176.513 177.300 -0.607 0.000 1.248 54 P CA 0.378 63.181 63.100 -0.495 0.000 0.807 54 P CB 0.236 31.623 31.700 -0.522 0.000 1.150 55 V N -4.740 114.791 119.914 -0.638 0.000 3.040 55 V HA 0.724 4.843 4.120 -0.002 0.000 0.312 55 V C -3.256 172.600 176.094 -0.398 0.000 1.115 55 V CA -3.302 58.633 62.300 -0.609 0.000 0.998 55 V CB 1.627 33.126 31.823 -0.540 0.000 1.042 55 V HN -0.340 nan 8.190 nan 0.000 0.433 56 P HA 0.245 nan 4.420 nan 0.000 0.271 56 P C -0.023 177.251 177.300 -0.043 0.000 1.216 56 P CA 0.133 63.192 63.100 -0.068 0.000 0.776 56 P CB 0.465 32.145 31.700 -0.035 0.000 0.881 57 W N 4.043 125.371 121.300 0.046 0.000 2.304 57 W HA -0.185 4.473 4.660 -0.002 0.000 0.315 57 W C -0.642 175.916 176.519 0.065 0.000 1.233 57 W CA 1.448 58.837 57.345 0.074 0.000 1.261 57 W CB -2.388 27.199 29.460 0.212 0.000 1.150 57 W HN 0.544 nan 8.180 nan 0.000 0.494 58 P HA -0.188 nan 4.420 nan 0.000 0.219 58 P C 1.546 178.957 177.300 0.184 0.000 1.146 58 P CA 2.674 65.920 63.100 0.243 0.000 0.808 58 P CB -0.557 31.227 31.700 0.140 0.000 0.779 59 T N -3.901 110.654 114.554 0.001 0.000 3.113 59 T HA 0.005 4.354 4.350 -0.002 0.000 0.263 59 T C 1.402 176.373 174.700 0.452 0.000 1.143 59 T CA 0.733 62.938 62.100 0.176 0.000 1.090 59 T CB -0.928 67.989 68.868 0.082 0.000 0.922 59 T HN 0.079 nan 8.240 nan 0.000 0.521 60 L N 0.173 121.582 121.223 0.310 0.000 2.616 60 L HA 0.263 4.601 4.340 -0.002 0.000 0.229 60 L C 2.430 179.417 176.870 0.195 0.000 1.110 60 L CA -0.144 54.846 54.840 0.249 0.000 0.884 60 L CB -0.024 42.113 42.059 0.130 0.000 1.115 60 L HN 0.107 nan 8.230 nan 0.000 0.481 61 V N 0.557 120.610 119.914 0.232 0.000 2.255 61 V HA -0.326 3.793 4.120 -0.002 0.000 0.247 61 V C 2.795 178.972 176.094 0.138 0.000 1.051 61 V CA 2.770 65.132 62.300 0.103 0.000 1.018 61 V CB -0.969 30.856 31.823 0.003 0.000 0.641 61 V HN 0.678 nan 8.190 nan 0.000 0.445 62 T N -3.241 111.492 114.554 0.298 0.000 2.915 62 T HA -0.180 4.169 4.350 -0.002 0.000 0.269 62 T C 1.718 176.586 174.700 0.279 0.000 1.071 62 T CA 1.917 64.201 62.100 0.308 0.000 1.132 62 T CB -0.546 68.612 68.868 0.484 0.000 0.878 62 T HN 0.471 nan 8.240 nan 0.000 0.479 63 T N 1.873 116.590 114.554 0.272 0.000 2.809 63 T HA 0.291 4.640 4.350 -0.002 0.000 0.260 63 T C 0.996 175.778 174.700 0.137 0.000 1.039 63 T CA 0.327 62.556 62.100 0.215 0.000 1.141 63 T CB -0.353 68.637 68.868 0.202 0.000 0.869 63 T HN 0.295 nan 8.240 nan 0.000 0.437 69 Q N 0.379 120.118 119.800 -0.101 0.000 2.500 69 Q HA -0.061 4.278 4.340 -0.002 0.000 0.213 69 Q C 2.120 177.761 176.000 -0.597 0.000 0.974 69 Q CA 1.621 57.129 55.803 -0.492 0.000 0.918 69 Q CB 0.007 28.136 28.738 -1.016 0.000 0.980 69 Q HN 1.127 nan 8.270 nan 0.000 0.505 70 C N -1.305 117.804 119.300 -0.319 0.000 2.409 70 C HA -0.051 4.408 4.460 -0.002 0.000 0.288 70 C C 1.616 176.166 174.990 -0.734 0.000 1.395 70 C CA -0.155 58.585 59.018 -0.465 0.000 1.792 70 C CB -1.379 26.071 27.740 -0.483 0.000 1.847 70 C HN 0.264 nan 8.230 nan 0.000 0.534 71 F N 1.976 121.833 119.950 -0.155 0.000 2.732 71 F HA 0.227 4.753 4.527 -0.002 0.000 0.303 71 F C 1.558 177.333 175.800 -0.041 0.000 1.110 71 F CA -0.094 57.874 58.000 -0.054 0.000 1.355 71 F CB -0.527 38.487 39.000 0.023 0.000 1.081 71 F HN 0.024 nan 8.300 nan 0.000 0.565 72 S N 0.996 116.718 115.700 0.037 0.000 2.558 72 S HA 0.029 4.498 4.470 -0.002 0.000 0.288 72 S C 0.592 175.255 174.600 0.105 0.000 1.318 72 S CA -0.491 57.737 58.200 0.048 0.000 1.056 72 S CB 0.413 63.629 63.200 0.026 0.000 0.853 72 S HN 0.274 nan 8.310 nan 0.000 0.505 73 R N 2.261 122.794 120.500 0.054 0.000 2.242 73 R HA 0.135 4.474 4.340 -0.002 0.000 0.334 73 R C -1.458 174.826 176.300 -0.027 0.000 1.071 73 R CA -0.136 55.994 56.100 0.050 0.000 0.922 73 R CB 0.035 30.359 30.300 0.039 0.000 1.023 73 R HN 0.554 nan 8.270 nan 0.000 0.458 74 Y N 6.521 126.793 120.300 -0.047 0.000 2.383 74 Y HA 0.261 4.810 4.550 -0.001 0.000 0.344 74 Y C -1.722 174.124 175.900 -0.090 0.000 0.986 74 Y CA -2.284 55.770 58.100 -0.077 0.000 1.175 74 Y CB 1.112 39.524 38.460 -0.080 0.000 1.152 74 Y HN 0.588 nan 8.280 nan 0.000 0.511 75 P HA -0.084 nan 4.420 nan 0.000 0.266 75 P C 0.526 177.804 177.300 -0.037 0.000 1.193 75 P CA 0.292 63.368 63.100 -0.040 0.000 0.770 75 P CB 0.850 32.499 31.700 -0.084 0.000 0.836 76 D N 1.430 121.853 120.400 0.038 0.000 2.149 76 D HA -0.279 4.360 4.640 -0.002 0.000 0.194 76 D C 1.529 177.859 176.300 0.050 0.000 1.001 76 D CA 1.567 55.594 54.000 0.044 0.000 0.849 76 D CB -0.262 40.572 40.800 0.058 0.000 0.939 76 D HN 0.583 nan 8.370 nan 0.000 0.449 77 H N -0.679 118.422 119.070 0.052 0.000 2.546 77 H HA 0.013 4.568 4.556 -0.002 0.000 0.277 77 H C 1.274 176.662 175.328 0.101 0.000 1.004 77 H CA 0.660 56.751 56.048 0.072 0.000 1.231 77 H CB -0.347 29.482 29.762 0.112 0.000 1.382 77 H HN 0.330 nan 8.280 nan 0.000 0.580 78 M N 0.426 119.837 119.600 -0.315 0.000 2.356 78 M HA 0.116 4.595 4.480 -0.002 0.000 0.262 78 M C 1.274 177.595 176.300 0.036 0.000 1.097 78 M CA -0.229 55.026 55.300 -0.076 0.000 0.991 78 M CB 0.572 33.063 32.600 -0.183 0.000 1.450 78 M HN -0.062 nan 8.290 nan 0.000 0.495 79 K N 1.398 121.774 120.400 -0.040 0.000 2.152 79 K HA -0.143 4.176 4.320 -0.002 0.000 0.206 79 K C 1.760 178.238 176.600 -0.203 0.000 1.048 79 K CA 1.295 57.526 56.287 -0.093 0.000 0.933 79 K CB -0.428 32.030 32.500 -0.070 0.000 0.721 79 K HN 0.553 nan 8.250 nan 0.000 0.447 80 R N 0.329 120.665 120.500 -0.272 0.000 2.328 80 R HA -0.042 4.296 4.340 -0.002 0.000 0.207 80 R C 0.711 176.723 176.300 -0.479 0.000 1.056 80 R CA 1.006 56.882 56.100 -0.373 0.000 1.016 80 R CB -0.277 29.789 30.300 -0.389 0.000 0.872 80 R HN 0.267 nan 8.270 nan 0.000 0.471 81 H N -0.061 118.916 119.070 -0.154 0.000 2.594 81 H HA 0.118 4.673 4.556 -0.001 0.000 0.279 81 H C -0.454 174.696 175.328 -0.298 0.000 1.042 81 H CA -0.325 55.623 56.048 -0.166 0.000 1.177 81 H CB 0.359 29.991 29.762 -0.217 0.000 1.524 81 H HN 0.186 nan 8.280 nan 0.000 0.537 82 D N 0.962 121.073 120.400 -0.482 0.000 2.494 82 D HA -0.051 4.588 4.640 -0.002 0.000 0.217 82 D C 1.053 177.135 176.300 -0.364 0.000 1.153 82 D CA -0.528 52.983 54.000 -0.817 0.000 0.954 82 D CB -0.392 39.760 40.800 -1.080 0.000 1.034 82 D HN 0.068 nan 8.370 nan 0.000 0.518 83 F N 3.248 122.954 119.950 -0.407 0.000 2.126 83 F HA -0.187 4.339 4.527 -0.002 0.000 0.299 83 F C 1.193 176.782 175.800 -0.351 0.000 1.096 83 F CA 1.493 59.250 58.000 -0.406 0.000 1.255 83 F CB -0.230 38.433 39.000 -0.560 0.000 0.997 83 F HN 0.219 nan 8.300 nan 0.000 0.479 84 F N 1.067 120.885 119.950 -0.221 0.000 2.069 84 F HA -0.163 4.362 4.527 -0.002 0.000 0.298 84 F C 2.400 178.066 175.800 -0.224 0.000 1.113 84 F CA 1.879 59.736 58.000 -0.238 0.000 1.214 84 F CB -1.037 37.915 39.000 -0.080 0.000 0.978 84 F HN -0.138 nan 8.300 nan 0.000 0.474 85 K N 0.171 120.486 120.400 -0.142 0.000 2.148 85 K HA -0.107 4.212 4.320 -0.002 0.000 0.204 85 K C 2.269 178.819 176.600 -0.083 0.000 1.050 85 K CA 1.428 57.600 56.287 -0.190 0.000 0.942 85 K CB -0.423 31.881 32.500 -0.327 0.000 0.724 85 K HN 0.322 nan 8.250 nan 0.000 0.446 86 S N 0.964 116.539 115.700 -0.209 0.000 2.419 86 S HA -0.082 4.387 4.470 -0.002 0.000 0.233 86 S C 2.107 176.594 174.600 -0.189 0.000 1.016 86 S CA 0.928 59.014 58.200 -0.190 0.000 0.974 86 S CB -0.131 62.934 63.200 -0.225 0.000 0.786 86 S HN 0.267 nan 8.310 nan 0.000 0.492 87 A N 1.060 123.708 122.820 -0.286 0.000 2.206 87 A HA 0.375 4.694 4.320 -0.002 0.000 0.211 87 A C 1.026 178.612 177.584 0.003 0.000 1.158 87 A CA 0.248 52.175 52.037 -0.184 0.000 0.761 87 A CB -0.366 18.477 19.000 -0.262 0.000 0.801 87 A HN 0.497 nan 8.150 nan 0.000 0.473 88 M N -0.085 119.562 119.600 0.078 0.000 2.288 88 M HA 0.233 4.712 4.480 -0.002 0.000 0.334 88 M C -1.707 174.646 176.300 0.088 0.000 1.150 88 M CA -2.441 52.972 55.300 0.187 0.000 1.118 88 M CB 0.275 33.139 32.600 0.441 0.000 1.501 88 M HN -0.042 nan 8.290 nan 0.000 0.462 89 P HA 0.029 nan 4.420 nan 0.000 0.240 89 P C 0.399 177.793 177.300 0.155 0.000 1.190 89 P CA 0.847 64.046 63.100 0.165 0.000 0.781 89 P CB 0.284 31.971 31.700 -0.022 0.000 0.931 90 E N 0.466 120.713 120.200 0.079 0.000 2.110 90 E HA 0.154 4.503 4.350 -0.002 0.000 0.193 90 E C 1.377 178.005 176.600 0.047 0.000 0.988 90 E CA 1.284 57.718 56.400 0.056 0.000 0.804 90 E CB -0.668 29.055 29.700 0.039 0.000 0.745 90 E HN 0.333 nan 8.360 nan 0.000 0.458 91 G N -0.616 108.210 108.800 0.044 0.000 2.549 91 G HA2 -0.042 3.916 3.960 -0.002 0.000 0.404 91 G HA3 -0.042 3.916 3.960 -0.002 0.000 0.404 91 G C -1.273 173.658 174.900 0.051 0.000 1.292 91 G CA -0.576 44.502 45.100 -0.037 0.000 0.935 91 G HN 0.274 nan 8.290 nan 0.000 0.512 92 Y N -2.863 117.494 120.300 0.095 0.000 2.562 92 Y HA 0.759 5.308 4.550 -0.002 0.000 0.345 92 Y C -0.066 175.920 175.900 0.143 0.000 1.045 92 Y CA -1.638 56.552 58.100 0.149 0.000 1.028 92 Y CB 1.095 39.712 38.460 0.260 0.000 1.297 92 Y HN 0.715 nan 8.280 nan 0.000 0.463 93 V N 2.840 122.970 119.914 0.360 0.000 2.498 93 V HA 0.313 4.432 4.120 -0.002 0.000 0.279 93 V C -0.362 175.942 176.094 0.350 0.000 1.048 93 V CA -0.373 62.087 62.300 0.266 0.000 0.967 93 V CB 1.155 33.077 31.823 0.164 0.000 0.988 93 V HN 0.849 nan 8.190 nan 0.000 0.473 94 Q N 3.690 123.676 119.800 0.311 0.000 2.327 94 Q HA 0.487 4.826 4.340 -0.002 0.000 0.270 94 Q C -0.979 175.121 176.000 0.166 0.000 1.022 94 Q CA -0.485 55.481 55.803 0.272 0.000 0.773 94 Q CB 1.639 30.603 28.738 0.376 0.000 1.251 94 Q HN 0.819 nan 8.270 nan 0.000 0.457 95 E N 3.174 123.434 120.200 0.101 0.000 2.212 95 E HA 0.565 4.914 4.350 -0.002 0.000 0.268 95 E C -1.017 175.606 176.600 0.039 0.000 0.902 95 E CA -0.818 55.622 56.400 0.067 0.000 0.779 95 E CB 2.072 31.793 29.700 0.034 0.000 1.172 95 E HN 0.430 nan 8.360 nan 0.000 0.409 96 R N 0.936 121.476 120.500 0.067 0.000 2.771 96 R HA 0.500 4.839 4.340 -0.002 0.000 0.274 96 R C -1.063 175.276 176.300 0.066 0.000 0.987 96 R CA -0.861 55.273 56.100 0.055 0.000 0.908 96 R CB 2.386 32.760 30.300 0.122 0.000 1.213 96 R HN 0.385 nan 8.270 nan 0.000 0.468 97 T N 2.695 117.279 114.554 0.051 0.000 2.770 97 T HA 0.484 4.833 4.350 -0.002 0.000 0.283 97 T C 0.038 174.694 174.700 -0.074 0.000 0.988 97 T CA -0.475 61.651 62.100 0.042 0.000 0.957 97 T CB 0.695 69.606 68.868 0.072 0.000 0.930 97 T HN 0.303 nan 8.240 nan 0.000 0.443 98 I N 2.833 123.321 120.570 -0.138 0.000 2.354 98 I HA 0.304 4.473 4.170 -0.002 0.000 0.286 98 I C 0.138 175.970 176.117 -0.475 0.000 1.007 98 I CA -0.588 60.423 61.300 -0.481 0.000 1.167 98 I CB 1.368 39.022 38.000 -0.578 0.000 1.320 98 I HN 0.485 nan 8.210 nan 0.000 0.458 99 S N 6.446 121.850 115.700 -0.494 0.000 2.420 99 S HA 0.484 4.953 4.470 -0.002 0.000 0.313 99 S C -0.410 173.929 174.600 -0.435 0.000 1.079 99 S CA -0.476 57.520 58.200 -0.340 0.000 1.104 99 S CB 0.196 63.270 63.200 -0.210 0.000 0.969 99 S HN 0.255 nan 8.310 nan 0.000 0.471 100 F N 2.922 122.755 119.950 -0.195 0.000 2.424 100 F HA 0.285 4.810 4.527 -0.003 0.000 0.356 100 F C 0.926 176.658 175.800 -0.114 0.000 1.110 100 F CA -0.696 57.229 58.000 -0.126 0.000 1.161 100 F CB 0.612 39.572 39.000 -0.067 0.000 1.115 100 F HN 0.387 nan 8.300 nan 0.000 0.507 101 K N 3.998 124.426 120.400 0.048 0.000 2.511 101 K HA -0.093 4.226 4.320 -0.002 0.000 0.280 101 K C 0.101 176.715 176.600 0.024 0.000 1.008 101 K CA 0.341 56.633 56.287 0.008 0.000 1.050 101 K CB 0.166 32.666 32.500 0.000 0.000 0.889 101 K HN 0.720 nan 8.250 nan 0.000 0.484 102 D N 1.877 122.271 120.400 -0.010 0.000 2.911 102 D HA -0.215 4.423 4.640 -0.002 0.000 0.227 102 D C -0.432 175.855 176.300 -0.021 0.000 1.164 102 D CA 1.405 55.395 54.000 -0.016 0.000 0.782 102 D CB -0.489 40.308 40.800 -0.004 0.000 1.094 102 D HN 0.710 nan 8.370 nan 0.000 0.425 103 D N -2.170 118.203 120.400 -0.045 0.000 3.236 103 D HA 0.541 5.180 4.640 -0.002 0.000 0.325 103 D C 0.635 176.747 176.300 -0.313 0.000 1.352 103 D CA 0.251 54.185 54.000 -0.110 0.000 0.979 103 D CB 0.561 41.359 40.800 -0.002 0.000 1.410 103 D HN 0.011 nan 8.370 nan 0.000 0.588 104 G N -0.367 107.929 108.800 -0.839 0.000 2.508 104 G HA2 0.444 4.403 3.960 -0.002 0.000 0.278 104 G HA3 0.444 4.403 3.960 -0.002 0.000 0.278 104 G C -0.324 174.056 174.900 -0.867 0.000 1.389 104 G CA -0.345 43.962 45.100 -1.321 0.000 1.050 104 G HN 0.596 nan 8.290 nan 0.000 0.522 105 N N -1.808 116.569 118.700 -0.538 0.000 2.229 105 N HA 0.297 5.036 4.740 -0.002 0.000 0.298 105 N C -1.904 173.863 175.510 0.427 0.000 1.114 105 N CA -0.637 52.420 53.050 0.012 0.000 0.776 105 N CB 1.925 40.398 38.487 -0.024 0.000 1.501 105 N HN 0.275 nan 8.380 nan 0.000 0.474 106 Y N 0.371 120.903 120.300 0.388 0.000 2.323 106 Y HA 0.413 4.962 4.550 -0.001 0.000 0.331 106 Y C 0.389 176.381 175.900 0.153 0.000 1.092 106 Y CA -0.824 57.460 58.100 0.307 0.000 1.150 106 Y CB 1.227 39.883 38.460 0.325 0.000 1.200 106 Y HN 0.282 nan 8.280 nan 0.000 0.472 107 K N 2.061 122.634 120.400 0.288 0.000 2.323 107 K HA 0.540 4.859 4.320 -0.002 0.000 0.259 107 K C -0.593 176.091 176.600 0.140 0.000 0.947 107 K CA -0.680 55.709 56.287 0.171 0.000 0.819 107 K CB 1.655 34.229 32.500 0.122 0.000 1.109 107 K HN 0.757 nan 8.250 nan 0.000 0.429 108 T N 0.082 114.711 114.554 0.126 0.000 2.863 108 T HA 0.498 4.847 4.350 -0.002 0.000 0.285 108 T C -0.566 174.186 174.700 0.088 0.000 1.009 108 T CA -1.017 61.145 62.100 0.102 0.000 0.989 108 T CB 1.863 70.811 68.868 0.132 0.000 1.004 108 T HN 0.556 nan 8.240 nan 0.000 0.455 109 R N 1.427 121.969 120.500 0.070 0.000 2.502 109 R HA 0.714 5.052 4.340 -0.002 0.000 0.300 109 R C -1.454 174.889 176.300 0.072 0.000 0.984 109 R CA -0.592 55.551 56.100 0.071 0.000 0.882 109 R CB 1.461 31.794 30.300 0.055 0.000 1.180 109 R HN 1.000 nan 8.270 nan 0.000 0.444 110 A N 3.619 126.497 122.820 0.096 0.000 2.454 110 A HA 0.542 4.861 4.320 -0.002 0.000 0.302 110 A C -1.265 176.375 177.584 0.093 0.000 1.079 110 A CA -0.760 51.333 52.037 0.092 0.000 0.731 110 A CB 1.774 20.845 19.000 0.118 0.000 1.299 110 A HN 0.760 nan 8.150 nan 0.000 0.413 111 E N 0.704 120.934 120.200 0.050 0.000 2.176 111 E HA 0.511 4.859 4.350 -0.002 0.000 0.267 111 E C -1.435 175.131 176.600 -0.058 0.000 0.893 111 E CA -0.686 55.722 56.400 0.014 0.000 0.761 111 E CB 2.283 31.991 29.700 0.014 0.000 1.133 111 E HN 0.340 nan 8.360 nan 0.000 0.409 112 V N 4.288 124.082 119.914 -0.199 0.000 2.378 112 V HA 0.443 4.562 4.120 -0.002 0.000 0.288 112 V C -0.173 175.699 176.094 -0.370 0.000 1.016 112 V CA -0.535 61.565 62.300 -0.334 0.000 0.840 112 V CB 0.919 32.393 31.823 -0.582 0.000 0.994 112 V HN 0.692 nan 8.190 nan 0.000 0.431 113 K N 3.297 123.558 120.400 -0.230 0.000 2.615 113 K HA 0.594 4.912 4.320 -0.002 0.000 0.291 113 K C -1.592 174.914 176.600 -0.157 0.000 1.017 113 K CA -0.941 55.264 56.287 -0.137 0.000 0.882 113 K CB 1.407 33.880 32.500 -0.044 0.000 1.522 113 K HN 0.193 nan 8.250 nan 0.000 0.412 114 F N 1.529 121.457 119.950 -0.035 0.000 2.412 114 F HA 0.225 4.751 4.527 -0.002 0.000 0.348 114 F C 0.359 176.145 175.800 -0.023 0.000 1.102 114 F CA 0.100 58.082 58.000 -0.031 0.000 1.196 114 F CB 1.096 40.063 39.000 -0.055 0.000 1.144 114 F HN 0.306 nan 8.300 nan 0.000 0.541 115 E N 3.045 123.331 120.200 0.143 0.000 2.149 115 E HA 0.359 4.707 4.350 -0.002 0.000 0.255 115 E C 0.735 177.405 176.600 0.117 0.000 0.888 115 E CA 0.031 56.490 56.400 0.098 0.000 0.742 115 E CB 1.115 30.843 29.700 0.046 0.000 1.164 115 E HN 0.831 nan 8.360 nan 0.000 0.422 116 G N 5.006 113.867 108.800 0.102 0.000 2.591 116 G HA2 -0.393 3.566 3.960 -0.002 0.000 0.298 116 G HA3 -0.393 3.566 3.960 -0.002 0.000 0.298 116 G C 0.554 175.524 174.900 0.118 0.000 1.195 116 G CA 0.602 45.744 45.100 0.071 0.000 0.989 116 G HN 0.602 nan 8.290 nan 0.000 0.551 117 D N 0.501 120.963 120.400 0.103 0.000 2.340 117 D HA 0.245 4.884 4.640 -0.002 0.000 0.220 117 D C 0.957 177.427 176.300 0.283 0.000 1.039 117 D CA 1.238 55.316 54.000 0.130 0.000 0.866 117 D CB -0.174 40.654 40.800 0.045 0.000 0.913 117 D HN 0.467 nan 8.370 nan 0.000 0.523 118 T N 1.598 116.304 114.554 0.253 0.000 2.797 118 T HA 0.282 4.631 4.350 -0.002 0.000 0.279 118 T C -0.389 174.274 174.700 -0.062 0.000 0.991 118 T CA -0.839 61.329 62.100 0.113 0.000 0.979 118 T CB 1.872 70.770 68.868 0.051 0.000 0.943 118 T HN 0.044 nan 8.240 nan 0.000 0.444 119 L N 5.394 126.469 121.223 -0.246 0.000 2.281 119 L HA 0.532 4.871 4.340 -0.002 0.000 0.285 119 L C -0.897 175.870 176.870 -0.171 0.000 1.074 119 L CA -0.146 54.400 54.840 -0.490 0.000 0.817 119 L CB 0.478 42.327 42.059 -0.350 0.000 1.168 119 L HN 0.401 nan 8.230 nan 0.000 0.434 120 V N 5.265 125.078 119.914 -0.168 0.000 2.555 120 V HA 0.406 4.525 4.120 -0.002 0.000 0.302 120 V C -0.160 175.904 176.094 -0.050 0.000 1.038 120 V CA -0.882 61.379 62.300 -0.065 0.000 0.887 120 V CB 2.003 33.801 31.823 -0.042 0.000 0.991 120 V HN 0.791 nan 8.190 nan 0.000 0.434 121 N N 3.809 122.514 118.700 0.008 0.000 2.524 121 N HA 0.384 5.123 4.740 -0.002 0.000 0.261 121 N C -0.660 174.878 175.510 0.046 0.000 0.998 121 N CA -0.492 52.577 53.050 0.031 0.000 0.915 121 N CB 0.960 39.498 38.487 0.085 0.000 1.187 121 N HN 0.592 nan 8.380 nan 0.000 0.507 122 R N 3.312 123.829 120.500 0.029 0.000 2.255 122 R HA 0.551 4.890 4.340 -0.002 0.000 0.326 122 R C -0.463 175.858 176.300 0.035 0.000 0.986 122 R CA -0.524 55.594 56.100 0.030 0.000 0.847 122 R CB 1.108 31.418 30.300 0.017 0.000 1.111 122 R HN 0.506 nan 8.270 nan 0.000 0.452 123 I N 0.769 121.358 120.570 0.031 0.000 2.545 123 I HA 0.217 4.386 4.170 -0.002 0.000 0.292 123 I C -0.323 175.787 176.117 -0.010 0.000 1.040 123 I CA -0.773 60.544 61.300 0.027 0.000 1.068 123 I CB 2.521 40.544 38.000 0.039 0.000 1.251 123 I HN 0.303 nan 8.210 nan 0.000 0.424 124 E N 5.580 125.774 120.200 -0.010 0.000 2.158 124 E HA 0.609 4.958 4.350 -0.002 0.000 0.271 124 E C -0.941 175.634 176.600 -0.042 0.000 0.911 124 E CA -0.752 55.622 56.400 -0.044 0.000 0.767 124 E CB 2.713 32.397 29.700 -0.026 0.000 1.120 124 E HN 0.528 nan 8.360 nan 0.000 0.405 125 L N 2.283 123.444 121.223 -0.104 0.000 2.362 125 L HA 0.738 5.077 4.340 -0.002 0.000 0.275 125 L C -0.876 175.937 176.870 -0.096 0.000 0.998 125 L CA -0.785 53.996 54.840 -0.098 0.000 0.820 125 L CB 1.586 43.540 42.059 -0.176 0.000 1.270 125 L HN 0.364 nan 8.230 nan 0.000 0.415 126 K N 3.322 123.724 120.400 0.003 0.000 2.463 126 K HA 0.730 5.049 4.320 -0.002 0.000 0.255 126 K C -0.754 175.957 176.600 0.185 0.000 0.942 126 K CA -0.343 55.979 56.287 0.058 0.000 0.814 126 K CB 2.007 34.545 32.500 0.064 0.000 1.122 126 K HN 0.652 nan 8.250 nan 0.000 0.425 127 G N 4.655 113.604 108.800 0.248 0.000 2.470 127 G HA2 0.680 4.639 3.960 -0.002 0.000 0.320 127 G HA3 0.680 4.639 3.960 -0.002 0.000 0.320 127 G C -0.789 174.389 174.900 0.464 0.000 1.245 127 G CA -0.772 44.653 45.100 0.541 0.000 0.935 127 G HN 0.717 nan 8.290 nan 0.000 0.476 128 I N -1.350 119.473 120.570 0.422 0.000 3.074 128 I HA 0.681 4.849 4.170 -0.002 0.000 0.310 128 I C -0.443 175.708 176.117 0.056 0.000 1.153 128 I CA -1.034 60.409 61.300 0.238 0.000 0.993 128 I CB 2.643 40.717 38.000 0.122 0.000 1.237 128 I HN 0.439 nan 8.210 nan 0.000 0.443 129 D N 1.055 121.477 120.400 0.036 0.000 3.041 129 D HA -0.194 4.445 4.640 -0.002 0.000 0.220 129 D C -0.592 175.600 176.300 -0.181 0.000 1.157 129 D CA 1.115 55.069 54.000 -0.077 0.000 0.876 129 D CB -1.224 39.502 40.800 -0.123 0.000 1.107 129 D HN 0.425 nan 8.370 nan 0.000 0.422 130 F N 0.914 120.879 119.950 0.025 0.000 2.418 130 F HA 0.228 4.754 4.527 -0.002 0.000 0.341 130 F C 1.652 177.444 175.800 -0.014 0.000 1.120 130 F CA 0.018 58.012 58.000 -0.010 0.000 1.232 130 F CB 0.689 39.672 39.000 -0.028 0.000 1.175 130 F HN -0.401 nan 8.300 nan 0.000 0.569 131 K N 2.561 123.042 120.400 0.135 0.000 2.205 131 K HA 0.091 4.410 4.320 -0.002 0.000 0.279 131 K C 0.760 177.397 176.600 0.061 0.000 1.027 131 K CA -0.578 55.750 56.287 0.068 0.000 0.932 131 K CB 1.009 33.528 32.500 0.031 0.000 1.032 131 K HN 0.504 nan 8.250 nan 0.000 0.466 132 E N 1.419 121.646 120.200 0.044 0.000 2.070 132 E HA -0.226 4.122 4.350 -0.002 0.000 0.197 132 E C 0.457 177.058 176.600 0.001 0.000 1.004 132 E CA 1.611 58.030 56.400 0.030 0.000 0.805 132 E CB -0.069 29.649 29.700 0.031 0.000 0.744 132 E HN 0.586 nan 8.360 nan 0.000 0.451 133 D N 0.121 120.522 120.400 0.002 0.000 2.772 133 D HA 0.227 4.866 4.640 -0.002 0.000 0.272 133 D C 0.198 176.492 176.300 -0.010 0.000 1.314 133 D CA -0.033 53.962 54.000 -0.009 0.000 0.835 133 D CB 0.035 40.834 40.800 -0.001 0.000 1.080 133 D HN 0.095 nan 8.370 nan 0.000 0.482 134 G N -0.469 108.325 108.800 -0.009 0.000 2.588 134 G HA2 -0.004 3.955 3.960 -0.002 0.000 0.278 134 G HA3 -0.004 3.955 3.960 -0.002 0.000 0.278 134 G C 0.879 175.757 174.900 -0.037 0.000 1.307 134 G CA -0.571 44.525 45.100 -0.007 0.000 1.016 134 G HN 0.275 nan 8.290 nan 0.000 0.503 135 N N -0.991 117.690 118.700 -0.031 0.000 2.309 135 N HA -0.097 4.642 4.740 -0.002 0.000 0.182 135 N C 1.750 177.178 175.510 -0.136 0.000 1.018 135 N CA 0.339 53.359 53.050 -0.051 0.000 0.876 135 N CB 0.041 38.521 38.487 -0.011 0.000 0.972 135 N HN 0.254 nan 8.380 nan 0.000 0.434 136 I N 0.629 121.083 120.570 -0.193 0.000 2.405 136 I HA -0.053 4.116 4.170 -0.002 0.000 0.236 136 I C 2.002 177.823 176.117 -0.493 0.000 1.071 136 I CA 0.873 61.948 61.300 -0.375 0.000 1.398 136 I CB -1.249 36.457 38.000 -0.490 0.000 1.162 136 I HN 0.103 nan 8.210 nan 0.000 0.432 137 L N 0.644 121.640 121.223 -0.380 0.000 2.201 137 L HA -0.076 4.263 4.340 -0.002 0.000 0.212 137 L C 2.242 178.892 176.870 -0.366 0.000 1.105 137 L CA 1.216 55.810 54.840 -0.411 0.000 0.775 137 L CB -0.890 41.045 42.059 -0.207 0.000 0.913 137 L HN 0.349 nan 8.230 nan 0.000 0.440 138 G N -2.694 105.968 108.800 -0.229 0.000 2.920 138 G HA2 -0.111 3.848 3.960 -0.002 0.000 0.208 138 G HA3 -0.111 3.848 3.960 -0.002 0.000 0.208 138 G C 0.335 175.210 174.900 -0.041 0.000 1.159 138 G CA -0.229 44.808 45.100 -0.106 0.000 0.784 138 G HN 0.542 nan 8.290 nan 0.000 0.535 139 H N -0.370 118.632 119.070 -0.114 0.000 2.672 139 H HA -0.109 4.446 4.556 -0.002 0.000 0.325 139 H C 0.662 175.957 175.328 -0.055 0.000 1.158 139 H CA 1.284 57.272 56.048 -0.101 0.000 1.134 139 H CB -1.204 28.494 29.762 -0.107 0.000 1.553 139 H HN 0.490 nan 8.280 nan 0.000 0.419 140 K N 0.629 121.041 120.400 0.019 0.000 2.399 140 K HA 0.283 4.602 4.320 -0.002 0.000 0.204 140 K C 0.714 177.336 176.600 0.036 0.000 1.023 140 K CA -0.029 56.275 56.287 0.027 0.000 1.127 140 K CB 1.144 33.649 32.500 0.009 0.000 0.856 140 K HN 0.152 nan 8.250 nan 0.000 0.514 141 L N 1.878 123.125 121.223 0.040 0.000 2.307 141 L HA 0.253 4.592 4.340 -0.002 0.000 0.282 141 L C 0.351 177.278 176.870 0.094 0.000 1.051 141 L CA -0.686 54.187 54.840 0.055 0.000 0.804 141 L CB 1.199 43.267 42.059 0.016 0.000 1.197 141 L HN 0.079 nan 8.230 nan 0.000 0.431 142 E N 1.033 121.291 120.200 0.098 0.000 2.404 142 E HA -0.052 4.297 4.350 -0.002 0.000 0.261 142 E C -1.022 175.682 176.600 0.175 0.000 1.074 142 E CA -0.115 56.360 56.400 0.124 0.000 0.917 142 E CB 0.701 30.459 29.700 0.096 0.000 0.965 142 E HN 0.344 nan 8.360 nan 0.000 0.433 143 Y N 4.545 124.892 120.300 0.078 0.000 2.636 143 Y HA 0.092 4.641 4.550 -0.002 0.000 0.334 143 Y C -0.753 175.208 175.900 0.103 0.000 1.286 143 Y CA -0.221 57.935 58.100 0.094 0.000 1.688 143 Y CB -0.797 37.702 38.460 0.064 0.000 1.662 143 Y HN 0.516 nan 8.280 nan 0.000 0.465 144 N N 1.289 119.941 118.700 -0.080 0.000 3.308 144 N HA 0.350 5.089 4.740 -0.002 0.000 0.276 144 N C -2.411 173.162 175.510 0.104 0.000 1.533 144 N CA -1.019 52.010 53.050 -0.035 0.000 0.878 144 N CB 1.176 39.687 38.487 0.039 0.000 1.566 144 N HN 0.137 nan 8.380 nan 0.000 0.546 145 Y N -0.755 119.535 120.300 -0.016 0.000 2.513 145 Y HA 0.519 5.069 4.550 -0.000 0.000 0.340 145 Y C -1.054 174.868 175.900 0.037 0.000 1.055 145 Y CA -0.702 57.420 58.100 0.037 0.000 1.020 145 Y CB 1.839 40.313 38.460 0.024 0.000 1.301 145 Y HN 0.598 nan 8.280 nan 0.000 0.453 146 N N 2.323 120.987 118.700 -0.060 0.000 2.538 146 N HA 0.483 5.222 4.740 -0.002 0.000 0.292 146 N C -0.787 174.776 175.510 0.088 0.000 1.262 146 N CA -0.757 52.294 53.050 0.002 0.000 0.976 146 N CB 0.859 39.302 38.487 -0.073 0.000 1.161 146 N HN 0.556 nan 8.380 nan 0.000 0.598 147 R N -0.031 120.495 120.500 0.043 0.000 2.560 147 R HA 0.379 4.717 4.340 -0.002 0.000 0.270 147 R C -0.161 176.155 176.300 0.027 0.000 1.074 147 R CA -0.316 55.814 56.100 0.049 0.000 1.140 147 R CB 0.551 30.875 30.300 0.041 0.000 1.073 147 R HN 0.422 nan 8.270 nan 0.000 0.527 148 S N 1.453 117.164 115.700 0.019 0.000 2.508 148 S HA 0.269 4.738 4.470 -0.002 0.000 0.284 148 S C -0.430 174.101 174.600 -0.116 0.000 1.192 148 S CA -0.822 57.360 58.200 -0.029 0.000 1.070 148 S CB 0.937 64.118 63.200 -0.032 0.000 1.004 148 S HN 0.399 nan 8.310 nan 0.000 0.493 149 N N 1.801 120.390 118.700 -0.186 0.000 2.444 149 N HA 0.327 5.066 4.740 -0.002 0.000 0.262 149 N C -1.089 174.099 175.510 -0.536 0.000 0.974 149 N CA -0.356 52.447 53.050 -0.413 0.000 0.933 149 N CB 1.403 39.437 38.487 -0.754 0.000 1.137 149 N HN 0.262 nan 8.380 nan 0.000 0.498 150 V N 4.154 123.782 119.914 -0.476 0.000 2.353 150 V HA 0.189 4.308 4.120 -0.002 0.000 0.264 150 V C -0.518 175.419 176.094 -0.261 0.000 1.049 150 V CA -0.547 61.507 62.300 -0.409 0.000 0.896 150 V CB -0.826 30.682 31.823 -0.524 0.000 1.025 150 V HN 0.455 nan 8.190 nan 0.000 0.475 151 Y N 5.283 125.642 120.300 0.097 0.000 2.404 151 Y HA 0.487 5.035 4.550 -0.002 0.000 0.344 151 Y C 0.424 176.341 175.900 0.029 0.000 0.995 151 Y CA -0.331 57.809 58.100 0.068 0.000 1.201 151 Y CB 0.573 39.068 38.460 0.059 0.000 1.151 151 Y HN 0.451 nan 8.280 nan 0.000 0.517 152 I N 3.767 124.347 120.570 0.018 0.000 2.412 152 I HA 0.479 4.648 4.170 -0.002 0.000 0.296 152 I C -0.159 175.927 176.117 -0.052 0.000 0.987 152 I CA -0.547 60.702 61.300 -0.085 0.000 1.180 152 I CB 1.904 39.714 38.000 -0.317 0.000 1.340 152 I HN 0.601 nan 8.210 nan 0.000 0.455 153 T N 2.006 116.550 114.554 -0.017 0.000 2.903 153 T HA 0.769 5.118 4.350 -0.002 0.000 0.299 153 T C -0.396 174.281 174.700 -0.038 0.000 1.093 153 T CA -0.928 61.174 62.100 0.003 0.000 1.002 153 T CB 1.772 70.659 68.868 0.030 0.000 1.127 153 T HN 0.626 nan 8.240 nan 0.000 0.488 154 A N 1.105 123.914 122.820 -0.019 0.000 2.407 154 A HA 0.523 4.842 4.320 -0.002 0.000 0.248 154 A C 0.051 177.600 177.584 -0.059 0.000 1.082 154 A CA -0.312 51.693 52.037 -0.054 0.000 0.785 154 A CB -0.061 18.934 19.000 -0.008 0.000 1.020 154 A HN 0.883 nan 8.150 nan 0.000 0.489 155 D N 1.550 121.890 120.400 -0.100 0.000 2.434 155 D HA 0.442 5.081 4.640 -0.002 0.000 0.275 155 D C 1.126 177.393 176.300 -0.055 0.000 1.172 155 D CA 0.225 54.183 54.000 -0.071 0.000 0.916 155 D CB 0.568 41.310 40.800 -0.097 0.000 1.041 155 D HN 0.532 nan 8.370 nan 0.000 0.501 156 K N 1.503 121.888 120.400 -0.025 0.000 2.097 156 K HA -0.181 4.138 4.320 -0.002 0.000 0.206 156 K C 2.086 178.685 176.600 -0.003 0.000 1.049 156 K CA 2.290 58.572 56.287 -0.009 0.000 0.933 156 K CB -1.423 31.078 32.500 0.003 0.000 0.717 156 K HN 0.517 nan 8.250 nan 0.000 0.442 157 Q N 1.009 120.807 119.800 -0.003 0.000 2.181 157 Q HA -0.095 4.244 4.340 -0.002 0.000 0.205 157 Q C 2.087 178.089 176.000 0.004 0.000 0.980 157 Q CA 2.032 57.837 55.803 0.003 0.000 0.862 157 Q CB -0.470 28.271 28.738 0.005 0.000 0.905 157 Q HN 0.810 nan 8.270 nan 0.000 0.429 158 K N -0.419 119.977 120.400 -0.006 0.000 2.399 158 K HA 0.182 4.501 4.320 -0.002 0.000 0.204 158 K C 0.104 176.707 176.600 0.005 0.000 1.023 158 K CA 0.065 56.351 56.287 -0.002 0.000 1.127 158 K CB 0.507 32.998 32.500 -0.014 0.000 0.856 158 K HN 0.446 nan 8.250 nan 0.000 0.514 159 N N 0.982 119.685 118.700 0.005 0.000 2.725 159 N HA -0.177 4.562 4.740 -0.002 0.000 0.251 159 N C -0.571 174.960 175.510 0.035 0.000 1.031 159 N CA 1.061 54.131 53.050 0.033 0.000 0.720 159 N CB -0.932 37.594 38.487 0.065 0.000 0.930 159 N HN 0.518 nan 8.380 nan 0.000 0.543 160 G N -1.115 107.611 108.800 -0.124 0.000 2.871 160 G HA2 0.744 4.702 3.960 -0.002 0.000 0.282 160 G HA3 0.744 4.702 3.960 -0.002 0.000 0.282 160 G C -0.669 173.870 174.900 -0.601 0.000 1.212 160 G CA -0.273 44.554 45.100 -0.454 0.000 0.812 160 G HN 0.594 nan 8.290 nan 0.000 0.547 161 I N -2.918 117.204 120.570 -0.747 0.000 3.074 161 I HA 0.826 4.995 4.170 -0.002 0.000 0.310 161 I C -1.222 174.702 176.117 -0.322 0.000 1.153 161 I CA -1.229 59.758 61.300 -0.521 0.000 0.993 161 I CB 2.607 40.206 38.000 -0.669 0.000 1.237 161 I HN 0.347 nan 8.210 nan 0.000 0.443 162 K N 2.041 122.331 120.400 -0.182 0.000 2.395 162 K HA 0.923 5.242 4.320 -0.002 0.000 0.247 162 K C -1.196 175.395 176.600 -0.015 0.000 0.973 162 K CA -0.937 55.286 56.287 -0.107 0.000 0.828 162 K CB 2.455 34.953 32.500 -0.004 0.000 1.272 162 K HN 0.869 nan 8.250 nan 0.000 0.439 163 A N 1.364 124.210 122.820 0.044 0.000 2.587 163 A HA 0.636 4.955 4.320 -0.002 0.000 0.293 163 A C -1.732 176.033 177.584 0.302 0.000 1.087 163 A CA -0.925 51.225 52.037 0.187 0.000 0.692 163 A CB 1.246 20.381 19.000 0.225 0.000 1.291 163 A HN 0.932 nan 8.150 nan 0.000 0.407 164 N N -0.850 118.079 118.700 0.383 0.000 2.277 164 N HA 0.852 5.591 4.740 -0.002 0.000 0.286 164 N C -0.861 174.947 175.510 0.498 0.000 1.140 164 N CA -0.692 52.572 53.050 0.356 0.000 0.799 164 N CB 1.818 40.461 38.487 0.260 0.000 1.596 164 N HN 1.101 nan 8.380 nan 0.000 0.473 165 F N -2.527 117.526 119.950 0.172 0.000 2.770 165 F HA 0.600 5.125 4.527 -0.002 0.000 0.313 165 F C -1.698 174.163 175.800 0.101 0.000 1.154 165 F CA -1.181 56.890 58.000 0.117 0.000 0.923 165 F CB 1.485 40.481 39.000 -0.006 0.000 1.301 165 F HN 0.307 nan 8.300 nan 0.000 0.449 166 K N 1.280 121.819 120.400 0.231 0.000 2.270 166 K HA 0.668 4.987 4.320 -0.002 0.000 0.255 166 K C -0.981 175.696 176.600 0.127 0.000 0.936 166 K CA -0.822 55.530 56.287 0.109 0.000 0.809 166 K CB 2.379 34.913 32.500 0.057 0.000 1.131 166 K HN 0.868 nan 8.250 nan 0.000 0.427 167 T N -0.167 114.422 114.554 0.059 0.000 2.912 167 T HA 0.559 4.908 4.350 -0.002 0.000 0.288 167 T C -0.329 174.222 174.700 -0.248 0.000 1.030 167 T CA -1.120 60.934 62.100 -0.076 0.000 1.020 167 T CB 1.438 70.272 68.868 -0.058 0.000 1.056 167 T HN 0.468 nan 8.240 nan 0.000 0.480 168 R N 1.615 121.913 120.500 -0.336 0.000 2.451 168 R HA 0.373 4.712 4.340 -0.002 0.000 0.307 168 R C -0.836 175.258 176.300 -0.345 0.000 0.965 168 R CA -0.851 55.083 56.100 -0.277 0.000 0.865 168 R CB 1.107 31.330 30.300 -0.128 0.000 1.174 168 R HN 0.678 nan 8.270 nan 0.000 0.455 169 H N 1.848 120.888 119.070 -0.050 0.000 2.489 169 H HA 0.219 4.774 4.556 -0.002 0.000 0.322 169 H C -0.131 175.186 175.328 -0.020 0.000 1.091 169 H CA -0.705 55.308 56.048 -0.057 0.000 1.291 169 H CB 1.142 30.921 29.762 0.029 0.000 1.436 169 H HN 0.343 nan 8.280 nan 0.000 0.480 170 N N 3.309 122.066 118.700 0.095 0.000 2.475 170 N HA 0.087 4.826 4.740 -0.002 0.000 0.267 170 N C 0.419 175.975 175.510 0.077 0.000 1.169 170 N CA 0.061 53.150 53.050 0.065 0.000 0.947 170 N CB 1.144 39.660 38.487 0.047 0.000 1.061 170 N HN 0.457 nan 8.380 nan 0.000 0.466 171 I N 1.254 121.860 120.570 0.061 0.000 2.499 171 I HA 0.060 4.229 4.170 -0.002 0.000 0.296 171 I C 1.626 177.769 176.117 0.045 0.000 0.992 171 I CA -0.415 60.917 61.300 0.052 0.000 1.297 171 I CB 0.988 39.014 38.000 0.043 0.000 1.410 171 I HN 0.429 nan 8.210 nan 0.000 0.507 172 E N 2.063 122.289 120.200 0.043 0.000 2.333 172 E HA -0.217 4.132 4.350 -0.002 0.000 0.198 172 E C 0.708 177.326 176.600 0.031 0.000 1.007 172 E CA 0.972 57.395 56.400 0.040 0.000 0.845 172 E CB -0.051 29.672 29.700 0.039 0.000 0.766 172 E HN 0.668 nan 8.360 nan 0.000 0.507 173 D N -1.028 119.389 120.400 0.027 0.000 2.328 173 D HA 0.020 4.659 4.640 -0.002 0.000 0.226 173 D C 1.272 177.585 176.300 0.021 0.000 1.066 173 D CA 0.701 54.714 54.000 0.022 0.000 0.861 173 D CB 0.342 41.153 40.800 0.019 0.000 0.912 173 D HN 0.175 nan 8.370 nan 0.000 0.521 174 G N -0.674 108.141 108.800 0.025 0.000 2.213 174 G HA2 -0.277 3.681 3.960 -0.002 0.000 0.236 174 G HA3 -0.277 3.681 3.960 -0.002 0.000 0.236 174 G C 0.479 175.392 174.900 0.021 0.000 0.991 174 G CA 0.334 45.448 45.100 0.022 0.000 0.629 174 G HN 0.602 nan 8.290 nan 0.000 0.517 175 S N -0.868 114.845 115.700 0.022 0.000 2.632 175 S HA 0.768 5.237 4.470 -0.002 0.000 0.267 175 S C 0.479 175.096 174.600 0.027 0.000 1.193 175 S CA 0.479 58.691 58.200 0.021 0.000 1.003 175 S CB 1.128 64.340 63.200 0.020 0.000 1.073 175 S HN 1.672 nan 8.310 nan 0.000 0.553 176 V N 0.717 120.647 119.914 0.026 0.000 2.841 176 V HA 0.706 4.825 4.120 -0.002 0.000 0.310 176 V C -1.173 174.950 176.094 0.047 0.000 1.090 176 V CA -0.993 61.326 62.300 0.032 0.000 0.930 176 V CB 1.480 33.308 31.823 0.008 0.000 1.014 176 V HN 0.750 nan 8.190 nan 0.000 0.425 177 Q N 2.900 122.750 119.800 0.085 0.000 2.372 177 Q HA 0.605 4.944 4.340 -0.002 0.000 0.259 177 Q C -1.034 175.034 176.000 0.112 0.000 0.993 177 Q CA -0.400 55.481 55.803 0.130 0.000 0.854 177 Q CB 1.381 30.243 28.738 0.207 0.000 1.231 177 Q HN 0.970 nan 8.270 nan 0.000 0.462 178 L N 3.309 124.567 121.223 0.059 0.000 2.380 178 L HA 0.713 5.051 4.340 -0.002 0.000 0.273 178 L C -1.001 175.849 176.870 -0.034 0.000 1.138 178 L CA 0.283 55.115 54.840 -0.013 0.000 0.832 178 L CB 1.016 43.058 42.059 -0.028 0.000 1.124 178 L HN 0.723 nan 8.230 nan 0.000 0.454 179 A N 4.552 127.281 122.820 -0.151 0.000 2.363 179 A HA 0.457 4.776 4.320 -0.002 0.000 0.296 179 A C -0.983 176.430 177.584 -0.284 0.000 1.237 179 A CA -0.734 51.058 52.037 -0.407 0.000 0.773 179 A CB 0.148 18.868 19.000 -0.467 0.000 1.153 179 A HN 0.720 nan 8.150 nan 0.000 0.473 180 D N 1.928 122.129 120.400 -0.331 0.000 2.277 180 D HA 0.328 4.967 4.640 -0.002 0.000 0.249 180 D C -0.698 175.389 176.300 -0.355 0.000 1.134 180 D CA 0.661 54.527 54.000 -0.224 0.000 0.863 180 D CB 0.822 41.517 40.800 -0.174 0.000 1.143 180 D HN 0.589 nan 8.370 nan 0.000 0.458 181 H N 1.227 120.029 119.070 -0.446 0.000 2.466 181 H HA 0.272 4.826 4.556 -0.002 0.000 0.338 181 H C -0.912 174.260 175.328 -0.260 0.000 1.091 181 H CA -0.571 55.157 56.048 -0.533 0.000 1.207 181 H CB 1.032 29.999 29.762 -1.324 0.000 1.466 181 H HN 0.304 nan 8.280 nan 0.000 0.493 182 Y N 2.351 122.571 120.300 -0.133 0.000 2.376 182 Y HA 0.386 4.935 4.550 -0.002 0.000 0.340 182 Y C -0.926 174.986 175.900 0.019 0.000 0.965 182 Y CA -0.892 57.182 58.100 -0.044 0.000 1.078 182 Y CB 1.556 39.990 38.460 -0.042 0.000 1.193 182 Y HN 0.674 nan 8.280 nan 0.000 0.452 183 Q N 3.497 123.066 119.800 -0.385 0.000 2.372 183 Q HA 0.655 4.993 4.340 -0.002 0.000 0.273 183 Q C -1.905 173.858 176.000 -0.395 0.000 1.078 183 Q CA -0.663 54.998 55.803 -0.236 0.000 0.806 183 Q CB 2.148 30.934 28.738 0.080 0.000 1.332 183 Q HN 0.638 nan 8.270 nan 0.000 0.435 184 Q N 2.146 121.794 119.800 -0.254 0.000 2.305 184 Q HA 0.531 4.870 4.340 -0.002 0.000 0.271 184 Q C -1.352 174.586 176.000 -0.103 0.000 1.046 184 Q CA -0.817 54.857 55.803 -0.214 0.000 0.798 184 Q CB 2.259 30.868 28.738 -0.215 0.000 1.286 184 Q HN 0.771 nan 8.270 nan 0.000 0.435 185 N N 0.528 119.129 118.700 -0.164 0.000 2.284 185 N HA 0.689 5.428 4.740 -0.002 0.000 0.300 185 N C -1.150 174.279 175.510 -0.134 0.000 1.047 185 N CA -0.472 52.511 53.050 -0.112 0.000 0.821 185 N CB 2.373 40.707 38.487 -0.255 0.000 1.337 185 N HN 0.522 nan 8.380 nan 0.000 0.482 186 T N 1.464 116.080 114.554 0.104 0.000 2.886 186 T HA 0.435 4.784 4.350 -0.002 0.000 0.292 186 T C -2.740 172.159 174.700 0.332 0.000 1.012 186 T CA -1.260 60.934 62.100 0.156 0.000 0.982 186 T CB 2.479 71.403 68.868 0.094 0.000 1.018 186 T HN 0.299 nan 8.240 nan 0.000 0.451 187 P HA 0.343 nan 4.420 nan 0.000 0.271 187 P C 0.315 177.720 177.300 0.174 0.000 1.218 187 P CA -0.334 62.931 63.100 0.274 0.000 0.780 187 P CB 1.094 32.912 31.700 0.196 0.000 0.901 188 I N 0.490 121.144 120.570 0.141 0.000 2.585 188 I HA 0.055 4.224 4.170 -0.002 0.000 0.254 188 I C 1.674 177.831 176.117 0.067 0.000 1.129 188 I CA 0.744 62.100 61.300 0.093 0.000 1.455 188 I CB -0.437 37.607 38.000 0.074 0.000 1.111 188 I HN 0.421 nan 8.210 nan 0.000 0.433 189 G N -0.110 108.725 108.800 0.059 0.000 2.557 189 G HA2 0.103 4.062 3.960 -0.002 0.000 0.292 189 G HA3 0.103 4.062 3.960 -0.002 0.000 0.292 189 G C -0.324 174.599 174.900 0.038 0.000 1.237 189 G CA -0.184 44.940 45.100 0.040 0.000 0.978 189 G HN 0.055 nan 8.290 nan 0.000 0.498 190 D N -0.861 119.554 120.400 0.026 0.000 2.395 190 D HA 0.204 4.843 4.640 -0.002 0.000 0.213 190 D C 1.325 177.633 176.300 0.015 0.000 1.110 190 D CA -0.022 53.991 54.000 0.022 0.000 0.835 190 D CB 0.540 41.351 40.800 0.018 0.000 0.965 190 D HN 0.425 nan 8.370 nan 0.000 0.505 191 G N 1.542 110.348 108.800 0.009 0.000 2.537 191 G HA2 0.431 4.390 3.960 -0.002 0.000 0.273 191 G HA3 0.431 4.390 3.960 -0.002 0.000 0.273 191 G C -2.145 172.755 174.900 -0.001 0.000 1.189 191 G CA -0.859 44.241 45.100 -0.000 0.000 0.881 191 G HN -0.071 nan 8.290 nan 0.000 0.535 192 P HA 0.296 nan 4.420 nan 0.000 0.271 192 P C -0.168 177.120 177.300 -0.020 0.000 1.218 192 P CA -0.140 62.957 63.100 -0.005 0.000 0.780 192 P CB 1.343 33.037 31.700 -0.010 0.000 0.901 193 V N 0.281 120.192 119.914 -0.004 0.000 2.960 193 V HA 0.536 4.655 4.120 -0.002 0.000 0.315 193 V C -0.266 175.836 176.094 0.013 0.000 1.087 193 V CA -1.306 60.976 62.300 -0.030 0.000 0.982 193 V CB 1.667 33.480 31.823 -0.015 0.000 1.039 193 V HN 0.287 nan 8.190 nan 0.000 0.437 194 L N 2.949 124.166 121.223 -0.010 0.000 2.290 194 L HA 0.475 4.814 4.340 -0.002 0.000 0.284 194 L C -0.480 176.454 176.870 0.108 0.000 1.078 194 L CA -0.281 54.563 54.840 0.007 0.000 0.815 194 L CB 1.013 43.027 42.059 -0.075 0.000 1.162 194 L HN 0.510 nan 8.230 nan 0.000 0.435 195 L N 6.213 127.482 121.223 0.076 0.000 2.262 195 L HA 0.435 4.774 4.340 -0.002 0.000 0.288 195 L C -1.939 174.995 176.870 0.106 0.000 1.035 195 L CA -1.759 53.126 54.840 0.075 0.000 0.820 195 L CB 0.977 43.064 42.059 0.047 0.000 1.204 195 L HN 0.408 nan 8.230 nan 0.000 0.424 196 P HA 0.217 nan 4.420 nan 0.000 0.281 196 P C -0.950 176.494 177.300 0.240 0.000 1.249 196 P CA -0.614 62.665 63.100 0.298 0.000 0.810 196 P CB 1.223 33.136 31.700 0.354 0.000 1.008 197 D N 0.887 121.425 120.400 0.231 0.000 2.368 197 D HA 0.072 4.711 4.640 -0.002 0.000 0.240 197 D C 0.336 176.692 176.300 0.092 0.000 1.169 197 D CA 0.305 54.333 54.000 0.046 0.000 0.906 197 D CB 0.001 40.739 40.800 -0.102 0.000 1.187 197 D HN 0.243 nan 8.370 nan 0.000 0.435 198 N N 1.896 120.647 118.700 0.085 0.000 2.357 198 N HA 0.044 4.782 4.740 -0.002 0.000 0.257 198 N C 0.128 175.747 175.510 0.182 0.000 1.250 198 N CA 0.591 53.710 53.050 0.115 0.000 0.862 198 N CB 0.143 38.683 38.487 0.087 0.000 1.066 198 N HN 0.481 nan 8.380 nan 0.000 0.468 199 H N -0.736 118.381 119.070 0.078 0.000 2.883 199 H HA 0.377 4.932 4.556 -0.002 0.000 0.277 199 H C -1.392 174.036 175.328 0.167 0.000 1.451 199 H CA -0.874 55.212 56.048 0.063 0.000 1.157 199 H CB 0.629 30.342 29.762 -0.082 0.000 1.851 199 H HN 0.520 nan 8.280 nan 0.000 0.566 200 Y N -0.299 119.970 120.300 -0.051 0.000 2.581 200 Y HA 0.677 5.227 4.550 -0.001 0.000 0.345 200 Y C -1.610 174.190 175.900 -0.165 0.000 1.036 200 Y CA -1.482 56.473 58.100 -0.241 0.000 1.042 200 Y CB 1.548 39.745 38.460 -0.438 0.000 1.289 200 Y HN 0.498 nan 8.280 nan 0.000 0.471 201 L N 2.824 123.991 121.223 -0.095 0.000 2.272 201 L HA 0.469 4.808 4.340 -0.002 0.000 0.289 201 L C 0.078 176.916 176.870 -0.054 0.000 1.032 201 L CA -0.846 53.910 54.840 -0.140 0.000 0.810 201 L CB 1.742 43.709 42.059 -0.153 0.000 1.205 201 L HN 0.796 nan 8.230 nan 0.000 0.422 202 S N 2.148 117.827 115.700 -0.035 0.000 2.411 202 S HA 0.456 4.925 4.470 -0.002 0.000 0.294 202 S C -0.215 174.379 174.600 -0.010 0.000 1.115 202 S CA -0.375 57.849 58.200 0.039 0.000 1.071 202 S CB 0.278 63.532 63.200 0.089 0.000 0.967 202 S HN 0.606 nan 8.310 nan 0.000 0.488 203 T N 4.247 118.786 114.554 -0.024 0.000 2.841 203 T HA 0.509 4.858 4.350 -0.002 0.000 0.283 203 T C -0.994 173.728 174.700 0.038 0.000 1.000 203 T CA -0.570 61.520 62.100 -0.018 0.000 0.977 203 T CB 1.127 69.939 68.868 -0.094 0.000 0.979 203 T HN 0.680 nan 8.240 nan 0.000 0.446 204 C N 3.122 122.467 119.300 0.076 0.000 2.397 204 C HA 0.753 5.212 4.460 -0.002 0.000 0.325 204 C C -0.264 174.774 174.990 0.080 0.000 1.201 204 C CA -0.313 58.770 59.018 0.108 0.000 1.377 204 C CB -0.104 27.715 27.740 0.132 0.000 2.038 204 C HN 0.923 nan 8.230 nan 0.000 0.457 205 S N 3.239 118.956 115.700 0.029 0.000 2.537 205 S HA 0.907 5.376 4.470 -0.002 0.000 0.301 205 S C -0.446 174.142 174.600 -0.020 0.000 1.092 205 S CA -0.466 57.667 58.200 -0.112 0.000 1.048 205 S CB 1.712 64.613 63.200 -0.498 0.000 1.053 205 S HN 1.231 nan 8.310 nan 0.000 0.501 206 A N 2.801 125.596 122.820 -0.040 0.000 2.359 206 A HA 0.741 5.060 4.320 -0.002 0.000 0.303 206 A C -1.043 176.508 177.584 -0.055 0.000 1.066 206 A CA -0.674 51.362 52.037 -0.002 0.000 0.730 206 A CB 0.643 19.669 19.000 0.044 0.000 1.211 206 A HN 0.760 nan 8.150 nan 0.000 0.439 207 L N 2.249 123.416 121.223 -0.092 0.000 2.325 207 L HA 0.786 5.125 4.340 -0.002 0.000 0.278 207 L C 0.495 177.347 176.870 -0.030 0.000 1.023 207 L CA -0.457 54.276 54.840 -0.177 0.000 0.811 207 L CB 1.885 43.600 42.059 -0.572 0.000 1.249 207 L HN 0.908 nan 8.230 nan 0.000 0.431 208 S N 1.234 117.005 115.700 0.118 0.000 2.705 208 S HA 0.688 5.157 4.470 -0.002 0.000 0.280 208 S C -1.300 173.422 174.600 0.203 0.000 1.174 208 S CA -1.151 57.174 58.200 0.207 0.000 0.823 208 S CB 2.555 65.812 63.200 0.096 0.000 1.162 208 S HN 0.381 nan 8.310 nan 0.000 0.487 209 K N 1.009 121.478 120.400 0.116 0.000 2.318 209 K HA 0.465 4.784 4.320 -0.002 0.000 0.249 209 K C -1.571 175.140 176.600 0.186 0.000 0.942 209 K CA -0.543 55.797 56.287 0.090 0.000 0.808 209 K CB 1.769 34.236 32.500 -0.055 0.000 1.189 209 K HN 0.798 nan 8.250 nan 0.000 0.428 210 D N 3.679 124.287 120.400 0.346 0.000 2.325 210 D HA 0.106 4.745 4.640 -0.002 0.000 0.251 210 D C -1.381 174.940 176.300 0.035 0.000 1.196 210 D CA -1.979 52.063 54.000 0.070 0.000 0.866 210 D CB 1.158 41.883 40.800 -0.125 0.000 1.101 210 D HN 0.108 nan 8.370 nan 0.000 0.476 211 P HA -0.089 nan 4.420 nan 0.000 0.222 211 P C 0.096 177.387 177.300 -0.016 0.000 1.147 211 P CA 0.880 63.986 63.100 0.010 0.000 0.790 211 P CB 0.256 31.959 31.700 0.006 0.000 0.780 212 N N -0.696 117.977 118.700 -0.045 0.000 2.270 212 N HA 0.027 4.766 4.740 -0.002 0.000 0.198 212 N C 0.163 175.617 175.510 -0.094 0.000 1.117 212 N CA -0.110 52.905 53.050 -0.057 0.000 0.845 212 N CB 0.044 38.499 38.487 -0.053 0.000 0.980 212 N HN 0.059 nan 8.380 nan 0.000 0.486 213 E N 1.177 121.285 120.200 -0.153 0.000 2.109 213 E HA 0.166 4.515 4.350 -0.002 0.000 0.278 213 E C 0.218 176.743 176.600 -0.125 0.000 0.954 213 E CA -0.301 55.946 56.400 -0.256 0.000 0.779 213 E CB 0.558 29.834 29.700 -0.706 0.000 1.093 213 E HN -0.159 nan 8.360 nan 0.000 0.401 214 K N 3.214 123.576 120.400 -0.063 0.000 2.379 214 K HA 0.178 4.497 4.320 -0.002 0.000 0.194 214 K C 0.184 176.808 176.600 0.040 0.000 1.031 214 K CA 0.151 56.439 56.287 0.001 0.000 1.037 214 K CB 0.203 32.701 32.500 -0.004 0.000 0.824 214 K HN 0.412 nan 8.250 nan 0.000 0.516 215 R N 1.505 122.026 120.500 0.034 0.000 2.615 215 R HA 0.053 4.392 4.340 -0.002 0.000 0.270 215 R C -0.034 176.404 176.300 0.231 0.000 1.081 215 R CA -0.454 55.705 56.100 0.099 0.000 1.154 215 R CB 0.285 30.631 30.300 0.078 0.000 1.063 215 R HN -0.080 nan 8.270 nan 0.000 0.519 216 D N 2.074 122.621 120.400 0.244 0.000 2.401 216 D HA 0.011 4.650 4.640 -0.002 0.000 0.254 216 D C -0.553 176.054 176.300 0.512 0.000 1.192 216 D CA 0.604 54.809 54.000 0.343 0.000 0.885 216 D CB 0.358 41.323 40.800 0.276 0.000 1.147 216 D HN 0.533 nan 8.370 nan 0.000 0.478 217 H N 1.591 120.758 119.070 0.163 0.000 2.981 217 H HA 0.496 5.051 4.556 -0.001 0.000 0.327 217 H C -1.688 173.130 175.328 -0.849 0.000 1.342 217 H CA -1.153 54.760 56.048 -0.225 0.000 1.123 217 H CB 0.780 30.473 29.762 -0.115 0.000 1.851 217 H HN 0.426 nan 8.280 nan 0.000 0.531 218 M N 2.317 121.375 119.600 -0.903 0.000 2.271 218 M HA 0.441 4.920 4.480 -0.002 0.000 0.285 218 M C -2.053 174.178 176.300 -0.115 0.000 1.059 218 M CA -0.754 54.159 55.300 -0.646 0.000 0.940 218 M CB 1.963 34.044 32.600 -0.866 0.000 1.636 218 M HN 0.383 nan 8.290 nan 0.000 0.460 219 V N 5.297 125.206 119.914 -0.009 0.000 2.394 219 V HA 0.550 4.669 4.120 -0.002 0.000 0.282 219 V C -0.859 175.236 176.094 0.002 0.000 1.031 219 V CA -0.711 61.590 62.300 0.001 0.000 0.881 219 V CB 1.455 33.294 31.823 0.026 0.000 0.982 219 V HN 0.768 nan 8.190 nan 0.000 0.451 220 L N 6.424 127.634 121.223 -0.021 0.000 2.356 220 L HA 0.740 5.079 4.340 -0.002 0.000 0.277 220 L C -1.071 175.743 176.870 -0.094 0.000 0.996 220 L CA -0.415 54.410 54.840 -0.024 0.000 0.822 220 L CB 1.633 43.752 42.059 0.101 0.000 1.256 220 L HN 0.616 nan 8.230 nan 0.000 0.413 221 L N 4.569 125.727 121.223 -0.109 0.000 2.333 221 L HA 0.674 5.013 4.340 -0.002 0.000 0.280 221 L C -0.941 175.798 176.870 -0.218 0.000 1.004 221 L CA 0.157 54.890 54.840 -0.179 0.000 0.820 221 L CB 1.507 43.503 42.059 -0.105 0.000 1.247 221 L HN 0.823 nan 8.230 nan 0.000 0.416 222 E N 3.763 123.740 120.200 -0.372 0.000 2.292 222 E HA 0.520 4.869 4.350 -0.002 0.000 0.272 222 E C -1.924 174.381 176.600 -0.491 0.000 0.881 222 E CA -0.569 55.658 56.400 -0.288 0.000 0.754 222 E CB 1.422 31.013 29.700 -0.182 0.000 1.201 222 E HN 0.510 nan 8.360 nan 0.000 0.425 223 F N 2.574 122.514 119.950 -0.018 0.000 2.507 223 F HA 0.520 5.046 4.527 -0.002 0.000 0.325 223 F C -0.660 175.130 175.800 -0.015 0.000 1.116 223 F CA -0.713 57.287 58.000 0.000 0.000 0.930 223 F CB 1.973 40.979 39.000 0.010 0.000 1.146 223 F HN 0.128 nan 8.300 nan 0.000 0.447 224 V N 2.164 122.167 119.914 0.147 0.000 2.623 224 V HA 0.617 4.736 4.120 -0.002 0.000 0.304 224 V C -0.691 175.412 176.094 0.015 0.000 1.054 224 V CA -0.641 61.683 62.300 0.040 0.000 0.882 224 V CB 2.214 34.021 31.823 -0.027 0.000 1.002 224 V HN 0.786 nan 8.190 nan 0.000 0.424 225 T N 3.484 118.012 114.554 -0.045 0.000 2.879 225 T HA 0.695 5.044 4.350 -0.002 0.000 0.290 225 T C 0.052 174.606 174.700 -0.242 0.000 0.993 225 T CA -0.288 61.746 62.100 -0.109 0.000 0.975 225 T CB 1.773 70.607 68.868 -0.057 0.000 0.981 225 T HN 0.986 nan 8.240 nan 0.000 0.439 226 A N 2.397 124.964 122.820 -0.421 0.000 2.425 226 A HA 0.831 5.149 4.320 -0.002 0.000 0.249 226 A C 0.372 177.684 177.584 -0.454 0.000 1.084 226 A CA -0.189 51.504 52.037 -0.574 0.000 0.781 226 A CB 0.004 18.263 19.000 -1.235 0.000 1.019 226 A HN 1.225 nan 8.150 nan 0.000 0.490 227 A N 0.172 122.659 122.820 -0.555 0.000 2.568 227 A HA 0.808 5.127 4.320 -0.002 0.000 0.291 227 A C 0.656 177.856 177.584 -0.641 0.000 1.159 227 A CA -0.023 51.663 52.037 -0.586 0.000 0.679 227 A CB 0.207 18.802 19.000 -0.675 0.000 1.285 227 A HN 2.635 nan 8.150 nan 0.000 0.428 228 G N -1.380 107.218 108.800 -0.336 0.000 2.176 228 G HA2 -0.106 3.853 3.960 -0.002 0.000 0.232 228 G HA3 -0.106 3.853 3.960 -0.002 0.000 0.232 228 G C -0.125 174.800 174.900 0.042 0.000 0.986 228 G CA 0.314 45.407 45.100 -0.012 0.000 0.643 228 G HN 1.096 nan 8.290 nan 0.000 0.522 229 I N 2.027 122.605 120.570 0.013 0.000 2.466 229 I HA 0.417 4.586 4.170 -0.002 0.000 0.289 229 I C 0.580 176.805 176.117 0.181 0.000 1.026 229 I CA -0.537 60.801 61.300 0.063 0.000 1.078 229 I CB 2.164 40.163 38.000 -0.002 0.000 1.249 229 I HN 0.211 nan 8.210 nan 0.000 0.429 230 T N 1.822 116.423 114.554 0.078 0.000 2.909 230 T HA 0.365 4.714 4.350 -0.002 0.000 0.289 230 T C 0.223 174.841 174.700 -0.137 0.000 1.005 230 T CA -0.656 61.395 62.100 -0.083 0.000 1.084 230 T CB 0.917 69.690 68.868 -0.159 0.000 0.975 230 T HN 0.609 nan 8.240 nan 0.000 0.509 231 H N 0.000 118.822 119.070 -0.413 0.000 2.539 231 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 231 H CA 0.000 55.795 56.048 -0.421 0.000 1.023 231 H CB 0.000 29.349 29.762 -0.688 0.000 1.292 231 H HN 0.000 nan 8.280 nan 0.000 0.496