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 2zon_1_A DATA FIRST_RESID 2 DATA SEQUENCE DADKLPHTKV TLVAPPQVHP HEQATKSGPK VVEFTMTIEE KKMVIDDKGT DATA SEQUENCE TLQAMTFNGS MPGPTLVVHE GDYVQLTLVN PATNAMPHNV DFHGATGALG DATA SEQUENCE GAKLTNVNPG EQATLRFKAD RSGTFVYHCA PEGMVPWHVV SGMSGTLMVL DATA SEQUENCE PRDGLKDPQG KPLHYDRAYT IGEFDLYIPK GPDGKYKDYA TLAESYGDTV DATA SEQUENCE QVMRTLTPSH IVFNGKVGAL TGANALTAKV GETVLLIHSQ ANRDTRPHLI DATA SEQUENCE GGHGDWVWET GKFANPPQRD LETWFIRGGS AGAALYTFKQ PGVYAYLNHN DATA SEQUENCE LIEAFELGAA GHIKVEGKWN DDLMKQIKAP APIP 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.206 176.300 -0.157 0.000 2.045 2 D CA 0.000 53.968 54.000 -0.054 0.000 0.868 2 D CB 0.000 40.777 40.800 -0.039 0.000 0.688 3 A N 3.352 125.949 122.820 -0.372 0.000 1.948 3 A HA -0.205 4.113 4.320 -0.003 0.000 0.220 3 A C 1.481 178.896 177.584 -0.281 0.000 1.177 3 A CA 1.700 53.340 52.037 -0.661 0.000 0.636 3 A CB -0.126 18.151 19.000 -1.206 0.000 0.815 3 A HN 0.641 nan 8.150 nan 0.000 0.449 4 D N -0.187 120.118 120.400 -0.158 0.000 2.218 4 D HA -0.110 4.528 4.640 -0.003 0.000 0.204 4 D C 1.586 177.878 176.300 -0.014 0.000 0.976 4 D CA 1.249 55.221 54.000 -0.045 0.000 0.853 4 D CB -0.202 40.564 40.800 -0.056 0.000 0.939 4 D HN 0.567 nan 8.370 nan 0.000 0.481 5 K N -0.053 120.325 120.400 -0.037 0.000 2.426 5 K HA 0.131 4.449 4.320 -0.003 0.000 0.193 5 K C 0.850 177.451 176.600 0.002 0.000 1.028 5 K CA -0.006 56.269 56.287 -0.019 0.000 1.047 5 K CB 0.632 33.118 32.500 -0.023 0.000 0.821 5 K HN 0.103 nan 8.250 nan 0.000 0.513 6 L N 2.235 123.463 121.223 0.008 0.000 2.399 6 L HA 0.233 4.571 4.340 -0.003 0.000 0.266 6 L C -2.180 174.747 176.870 0.094 0.000 1.114 6 L CA -2.377 52.473 54.840 0.017 0.000 0.804 6 L CB 0.264 42.297 42.059 -0.043 0.000 1.146 6 L HN -0.183 nan 8.230 nan 0.000 0.451 7 P HA 0.098 nan 4.420 nan 0.000 0.269 7 P C -1.243 176.124 177.300 0.112 0.000 1.209 7 P CA 0.039 63.190 63.100 0.085 0.000 0.776 7 P CB 0.377 32.092 31.700 0.025 0.000 0.876 8 H N -0.417 118.614 119.070 -0.064 0.000 2.459 8 H HA 0.543 5.097 4.556 -0.004 0.000 0.332 8 H C -0.048 175.228 175.328 -0.087 0.000 1.094 8 H CA -0.125 55.875 56.048 -0.080 0.000 1.224 8 H CB 1.178 30.889 29.762 -0.085 0.000 1.449 8 H HN 0.166 nan 8.280 nan 0.000 0.484 9 T N 2.880 117.404 114.554 -0.051 0.000 2.841 9 T HA 0.408 4.756 4.350 -0.003 0.000 0.283 9 T C -0.692 173.905 174.700 -0.173 0.000 1.000 9 T CA -0.944 61.102 62.100 -0.090 0.000 0.977 9 T CB 0.357 69.170 68.868 -0.093 0.000 0.979 9 T HN 0.474 nan 8.240 nan 0.000 0.446 10 K N 3.248 123.554 120.400 -0.156 0.000 2.211 10 K HA 0.621 4.939 4.320 -0.003 0.000 0.275 10 K C -0.919 175.526 176.600 -0.259 0.000 1.024 10 K CA -0.737 55.421 56.287 -0.216 0.000 0.887 10 K CB 1.788 34.211 32.500 -0.128 0.000 1.084 10 K HN 0.331 nan 8.250 nan 0.000 0.463 11 V N 2.618 122.274 119.914 -0.429 0.000 2.435 11 V HA 0.199 4.317 4.120 -0.003 0.000 0.290 11 V C -0.034 175.914 176.094 -0.244 0.000 1.030 11 V CA -0.726 61.331 62.300 -0.405 0.000 0.881 11 V CB 1.886 33.300 31.823 -0.683 0.000 0.983 11 V HN 0.745 nan 8.190 nan 0.000 0.445 12 T N 6.605 121.079 114.554 -0.134 0.000 2.743 12 T HA 0.510 4.858 4.350 -0.003 0.000 0.293 12 T C 0.013 174.724 174.700 0.019 0.000 0.945 12 T CA -0.118 61.963 62.100 -0.032 0.000 1.030 12 T CB 0.285 69.151 68.868 -0.004 0.000 0.912 12 T HN 0.323 nan 8.240 nan 0.000 0.483 13 L N 3.607 124.881 121.223 0.085 0.000 2.453 13 L HA 0.610 4.948 4.340 -0.003 0.000 0.261 13 L C 0.470 177.431 176.870 0.153 0.000 1.179 13 L CA -0.658 54.277 54.840 0.158 0.000 0.813 13 L CB 0.721 42.889 42.059 0.181 0.000 1.110 13 L HN 0.420 nan 8.230 nan 0.000 0.466 14 V N -0.594 119.433 119.914 0.189 0.000 2.960 14 V HA 0.852 4.970 4.120 -0.003 0.000 0.315 14 V C -0.046 176.128 176.094 0.134 0.000 1.087 14 V CA -0.957 61.432 62.300 0.149 0.000 0.982 14 V CB 1.645 33.560 31.823 0.153 0.000 1.039 14 V HN 0.818 nan 8.190 nan 0.000 0.437 15 A N 3.758 126.642 122.820 0.107 0.000 2.401 15 A HA 0.723 5.041 4.320 -0.003 0.000 0.259 15 A C -2.244 175.398 177.584 0.097 0.000 1.103 15 A CA -1.312 50.781 52.037 0.094 0.000 0.789 15 A CB -0.558 18.486 19.000 0.072 0.000 1.035 15 A HN 0.850 nan 8.150 nan 0.000 0.491 16 P HA 0.035 nan 4.420 nan 0.000 0.266 16 P C -1.826 175.522 177.300 0.080 0.000 1.186 16 P CA -0.545 62.606 63.100 0.086 0.000 0.767 16 P CB 0.151 31.893 31.700 0.070 0.000 0.820 17 P HA 0.000 nan 4.420 nan 0.000 0.249 17 P C -0.033 177.409 177.300 0.235 0.000 1.229 17 P CA 0.624 63.802 63.100 0.129 0.000 0.788 17 P CB 0.377 32.115 31.700 0.063 0.000 1.072 18 Q N 0.185 120.102 119.800 0.195 0.000 2.443 18 Q HA 0.299 4.637 4.340 -0.003 0.000 0.232 18 Q C 0.024 176.091 176.000 0.111 0.000 1.026 18 Q CA -0.222 55.677 55.803 0.161 0.000 0.924 18 Q CB 0.868 29.686 28.738 0.132 0.000 1.256 18 Q HN -0.077 nan 8.270 nan 0.000 0.519 19 V N 0.738 120.697 119.914 0.074 0.000 2.656 19 V HA 0.157 4.275 4.120 -0.003 0.000 0.307 19 V C -0.405 175.747 176.094 0.097 0.000 1.051 19 V CA -1.102 61.231 62.300 0.056 0.000 0.893 19 V CB 1.476 33.299 31.823 0.000 0.000 0.999 19 V HN 0.925 nan 8.190 nan 0.000 0.426 20 H N 4.010 123.179 119.070 0.165 0.000 3.016 20 H HA 0.237 4.791 4.556 -0.004 0.000 0.345 20 H C -2.645 172.834 175.328 0.253 0.000 1.066 20 H CA -1.351 54.805 56.048 0.180 0.000 1.390 20 H CB -0.417 29.454 29.762 0.182 0.000 1.344 20 H HN 0.379 nan 8.280 nan 0.000 0.605 21 P HA 0.052 nan 4.420 nan 0.000 0.265 21 P C -0.625 176.865 177.300 0.317 0.000 1.193 21 P CA 0.630 63.845 63.100 0.191 0.000 0.765 21 P CB 0.292 32.070 31.700 0.131 0.000 0.823 22 H N -0.113 119.016 119.070 0.097 0.000 3.012 22 H HA 0.334 4.888 4.556 -0.003 0.000 0.367 22 H C -0.720 174.659 175.328 0.084 0.000 1.211 22 H CA -1.022 55.099 56.048 0.123 0.000 1.139 22 H CB 0.868 30.670 29.762 0.067 0.000 1.838 22 H HN 0.364 nan 8.280 nan 0.000 0.550 23 E N 1.858 122.134 120.200 0.127 0.000 3.231 23 E HA -0.170 4.178 4.350 -0.003 0.000 0.271 23 E C 0.191 176.977 176.600 0.309 0.000 0.877 23 E CA 0.721 57.226 56.400 0.174 0.000 0.973 23 E CB 0.919 30.704 29.700 0.141 0.000 0.922 23 E HN 0.590 nan 8.360 nan 0.000 0.532 24 Q N 1.651 121.520 119.800 0.115 0.000 1.738 24 Q HA 0.194 4.532 4.340 -0.003 0.000 0.471 24 Q C 0.345 176.465 176.000 0.199 0.000 0.931 24 Q CA 0.168 56.038 55.803 0.112 0.000 0.869 24 Q CB -0.014 28.616 28.738 -0.181 0.000 1.561 24 Q HN 0.673 nan 8.270 nan 0.000 0.400 25 A N 0.988 123.851 122.820 0.072 0.000 2.520 25 A HA 0.275 4.593 4.320 -0.003 0.000 0.245 25 A C -0.092 177.477 177.584 -0.025 0.000 1.072 25 A CA 0.576 52.629 52.037 0.028 0.000 0.761 25 A CB 0.198 19.197 19.000 -0.001 0.000 1.004 25 A HN 0.296 nan 8.150 nan 0.000 0.499 26 T N 0.821 115.314 114.554 -0.102 0.000 2.909 26 T HA 0.491 4.839 4.350 -0.003 0.000 0.299 26 T C 0.676 175.302 174.700 -0.124 0.000 1.073 26 T CA -0.662 61.340 62.100 -0.163 0.000 0.999 26 T CB 0.938 69.588 68.868 -0.364 0.000 1.098 26 T HN 0.634 nan 8.240 nan 0.000 0.477 27 K N 1.599 121.942 120.400 -0.096 0.000 2.367 27 K HA 0.183 4.501 4.320 -0.003 0.000 0.194 27 K C 1.046 177.603 176.600 -0.071 0.000 1.027 27 K CA -0.141 56.105 56.287 -0.070 0.000 1.075 27 K CB -0.136 32.333 32.500 -0.052 0.000 0.845 27 K HN 0.367 nan 8.250 nan 0.000 0.529 28 S N 0.766 116.409 115.700 -0.095 0.000 2.579 28 S HA 0.361 4.829 4.470 -0.003 0.000 0.275 28 S C 0.486 175.041 174.600 -0.074 0.000 1.345 28 S CA -0.223 57.928 58.200 -0.081 0.000 1.031 28 S CB 0.491 63.635 63.200 -0.093 0.000 0.892 28 S HN 0.420 nan 8.310 nan 0.000 0.529 29 G N 2.733 111.507 108.800 -0.044 0.000 2.537 29 G HA2 0.544 4.502 3.960 -0.003 0.000 0.297 29 G HA3 0.544 4.502 3.960 -0.003 0.000 0.297 29 G C -2.837 172.055 174.900 -0.014 0.000 1.310 29 G CA -1.571 43.514 45.100 -0.025 0.000 1.027 29 G HN 0.596 nan 8.290 nan 0.000 0.505 30 P HA 0.175 nan 4.420 nan 0.000 0.265 30 P C -0.477 176.849 177.300 0.042 0.000 1.187 30 P CA 0.367 63.489 63.100 0.036 0.000 0.766 30 P CB 0.504 32.247 31.700 0.071 0.000 0.820 31 K N -0.076 120.349 120.400 0.042 0.000 2.495 31 K HA 0.641 4.959 4.320 -0.003 0.000 0.268 31 K C -1.426 175.160 176.600 -0.024 0.000 1.008 31 K CA -1.165 55.121 56.287 -0.001 0.000 0.882 31 K CB 1.027 33.510 32.500 -0.029 0.000 1.443 31 K HN -0.039 nan 8.250 nan 0.000 0.447 32 V N 1.913 121.705 119.914 -0.203 0.000 2.385 32 V HA 0.198 4.316 4.120 -0.003 0.000 0.269 32 V C -0.542 175.364 176.094 -0.313 0.000 1.043 32 V CA -0.705 61.385 62.300 -0.350 0.000 0.906 32 V CB 1.178 32.467 31.823 -0.890 0.000 0.995 32 V HN 0.498 nan 8.190 nan 0.000 0.467 33 V N 5.337 125.116 119.914 -0.226 0.000 2.347 33 V HA 0.359 4.477 4.120 -0.003 0.000 0.280 33 V C 0.160 176.012 176.094 -0.404 0.000 1.021 33 V CA -0.670 61.451 62.300 -0.298 0.000 0.847 33 V CB 1.182 32.880 31.823 -0.209 0.000 0.990 33 V HN 0.884 nan 8.190 nan 0.000 0.444 34 E N 4.446 124.370 120.200 -0.461 0.000 2.197 34 E HA 0.616 4.964 4.350 -0.003 0.000 0.281 34 E C -1.352 174.931 176.600 -0.529 0.000 0.995 34 E CA -0.209 55.994 56.400 -0.328 0.000 0.808 34 E CB 1.515 31.119 29.700 -0.160 0.000 1.093 34 E HN 0.540 nan 8.360 nan 0.000 0.394 35 F N 0.320 120.221 119.950 -0.081 0.000 2.603 35 F HA 0.441 4.966 4.527 -0.003 0.000 0.317 35 F C 0.167 175.948 175.800 -0.032 0.000 1.066 35 F CA -0.753 57.208 58.000 -0.066 0.000 0.941 35 F CB 2.341 41.297 39.000 -0.072 0.000 1.291 35 F HN 0.146 nan 8.300 nan 0.000 0.472 36 T N 2.896 117.561 114.554 0.185 0.000 2.861 36 T HA 0.676 5.024 4.350 -0.003 0.000 0.287 36 T C -0.652 174.121 174.700 0.121 0.000 1.003 36 T CA -0.672 61.502 62.100 0.123 0.000 0.977 36 T CB 1.406 70.320 68.868 0.077 0.000 0.996 36 T HN 0.398 nan 8.240 nan 0.000 0.448 37 M N 1.993 121.660 119.600 0.112 0.000 2.457 37 M HA 0.455 4.933 4.480 -0.003 0.000 0.300 37 M C -0.794 175.586 176.300 0.134 0.000 1.141 37 M CA -0.731 54.645 55.300 0.127 0.000 0.901 37 M CB 2.711 35.390 32.600 0.133 0.000 1.687 37 M HN 0.463 nan 8.290 nan 0.000 0.449 38 T N 3.167 117.790 114.554 0.116 0.000 2.786 38 T HA 0.569 4.917 4.350 -0.003 0.000 0.283 38 T C -0.128 174.595 174.700 0.039 0.000 0.992 38 T CA -0.521 61.622 62.100 0.073 0.000 0.954 38 T CB 0.756 69.653 68.868 0.049 0.000 0.934 38 T HN 0.423 nan 8.240 nan 0.000 0.440 39 I N 2.881 123.435 120.570 -0.026 0.000 2.588 39 I HA 0.191 4.359 4.170 -0.003 0.000 0.283 39 I C 0.819 176.840 176.117 -0.161 0.000 1.119 39 I CA 0.200 61.385 61.300 -0.192 0.000 1.419 39 I CB 0.497 38.266 38.000 -0.385 0.000 1.394 39 I HN 0.557 nan 8.210 nan 0.000 0.562 40 E N 6.217 126.300 120.200 -0.195 0.000 2.255 40 E HA 0.286 4.634 4.350 -0.003 0.000 0.256 40 E C -1.190 175.305 176.600 -0.174 0.000 0.887 40 E CA -0.628 55.689 56.400 -0.138 0.000 0.782 40 E CB 1.074 30.725 29.700 -0.082 0.000 1.214 40 E HN 0.529 nan 8.360 nan 0.000 0.417 41 E N 3.850 123.966 120.200 -0.141 0.000 2.313 41 E HA 0.277 4.625 4.350 -0.003 0.000 0.276 41 E C -0.647 175.901 176.600 -0.087 0.000 1.031 41 E CA -0.175 56.147 56.400 -0.130 0.000 0.857 41 E CB 1.118 30.770 29.700 -0.079 0.000 1.040 41 E HN 0.380 nan 8.360 nan 0.000 0.408 42 K N 1.215 121.560 120.400 -0.091 0.000 2.578 42 K HA 0.327 4.645 4.320 -0.003 0.000 0.269 42 K C -1.347 175.218 176.600 -0.057 0.000 0.941 42 K CA -1.120 55.130 56.287 -0.061 0.000 0.847 42 K CB 1.290 33.754 32.500 -0.061 0.000 1.397 42 K HN 0.205 nan 8.250 nan 0.000 0.422 43 K N 2.949 123.331 120.400 -0.030 0.000 2.322 43 K HA 0.269 4.587 4.320 -0.003 0.000 0.283 43 K C -0.892 175.683 176.600 -0.042 0.000 1.042 43 K CA 0.037 56.311 56.287 -0.021 0.000 0.958 43 K CB 0.623 33.127 32.500 0.007 0.000 0.984 43 K HN 0.635 nan 8.250 nan 0.000 0.473 44 M N 3.795 123.359 119.600 -0.061 0.000 2.464 44 M HA 0.263 4.741 4.480 -0.003 0.000 0.308 44 M C -1.073 175.175 176.300 -0.086 0.000 1.127 44 M CA -1.247 54.006 55.300 -0.078 0.000 0.913 44 M CB 2.301 34.836 32.600 -0.109 0.000 1.689 44 M HN 0.203 nan 8.290 nan 0.000 0.445 45 V N 3.891 123.758 119.914 -0.078 0.000 2.455 45 V HA 0.090 4.208 4.120 -0.003 0.000 0.273 45 V C 0.693 176.718 176.094 -0.115 0.000 1.045 45 V CA -0.022 62.226 62.300 -0.086 0.000 0.976 45 V CB 0.580 32.369 31.823 -0.057 0.000 0.993 45 V HN 0.847 nan 8.190 nan 0.000 0.475 46 I N 1.040 121.508 120.570 -0.170 0.000 4.018 46 I HA 0.424 4.592 4.170 -0.003 0.000 0.337 46 I C 0.335 176.344 176.117 -0.179 0.000 1.327 46 I CA 0.089 61.264 61.300 -0.208 0.000 1.100 46 I CB 0.121 37.936 38.000 -0.309 0.000 1.025 46 I HN 0.650 nan 8.210 nan 0.000 0.396 47 D N -0.685 119.637 120.400 -0.129 0.000 2.744 47 D HA 0.207 4.845 4.640 -0.003 0.000 0.304 47 D C -0.127 176.163 176.300 -0.016 0.000 1.179 47 D CA -0.435 53.539 54.000 -0.042 0.000 1.024 47 D CB 0.217 41.042 40.800 0.043 0.000 1.453 47 D HN -0.038 nan 8.370 nan 0.000 0.529 48 D N -0.855 119.552 120.400 0.011 0.000 2.348 48 D HA -0.002 4.636 4.640 -0.003 0.000 0.216 48 D C 0.671 176.985 176.300 0.022 0.000 0.970 48 D CA 0.678 54.686 54.000 0.013 0.000 0.889 48 D CB -0.025 40.787 40.800 0.019 0.000 0.912 48 D HN 0.305 nan 8.370 nan 0.000 0.524 49 K N -0.012 120.411 120.400 0.038 0.000 2.514 49 K HA 0.333 4.651 4.320 -0.003 0.000 0.207 49 K C 0.832 177.460 176.600 0.047 0.000 1.035 49 K CA 0.161 56.480 56.287 0.053 0.000 1.113 49 K CB 1.062 33.616 32.500 0.090 0.000 0.846 49 K HN 0.162 nan 8.250 nan 0.000 0.491 50 G N 1.812 110.623 108.800 0.018 0.000 2.155 50 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.257 50 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.257 50 G C 0.258 175.155 174.900 -0.004 0.000 0.983 50 G CA 0.477 45.580 45.100 0.005 0.000 0.676 50 G HN 0.304 nan 8.290 nan 0.000 0.528 51 T N 1.766 116.309 114.554 -0.018 0.000 2.916 51 T HA 0.478 4.826 4.350 -0.003 0.000 0.303 51 T C 0.878 175.499 174.700 -0.131 0.000 1.025 51 T CA 0.899 62.953 62.100 -0.076 0.000 1.142 51 T CB 1.191 69.927 68.868 -0.221 0.000 0.947 51 T HN 0.962 nan 8.240 nan 0.000 0.544 52 T N 1.027 115.525 114.554 -0.093 0.000 2.918 52 T HA 0.689 5.037 4.350 -0.003 0.000 0.286 52 T C -0.725 173.931 174.700 -0.073 0.000 1.026 52 T CA -1.088 60.966 62.100 -0.077 0.000 1.031 52 T CB 1.360 70.215 68.868 -0.022 0.000 1.046 52 T HN 0.368 nan 8.240 nan 0.000 0.479 53 L N 1.741 122.919 121.223 -0.075 0.000 2.341 53 L HA 0.460 4.798 4.340 -0.003 0.000 0.278 53 L C -0.242 176.627 176.870 -0.003 0.000 1.005 53 L CA -0.488 54.327 54.840 -0.041 0.000 0.818 53 L CB 1.965 43.959 42.059 -0.108 0.000 1.259 53 L HN 0.627 nan 8.230 nan 0.000 0.418 54 Q N 4.432 124.270 119.800 0.063 0.000 2.431 54 Q HA 0.396 4.734 4.340 -0.003 0.000 0.234 54 Q C -0.345 175.633 176.000 -0.036 0.000 1.203 54 Q CA 0.076 55.908 55.803 0.048 0.000 0.902 54 Q CB 0.764 29.576 28.738 0.123 0.000 1.455 54 Q HN 0.754 nan 8.270 nan 0.000 0.515 55 A N 3.538 126.301 122.820 -0.095 0.000 2.281 55 A HA 0.842 5.160 4.320 -0.003 0.000 0.329 55 A C -0.181 177.266 177.584 -0.228 0.000 1.122 55 A CA -0.545 51.391 52.037 -0.169 0.000 0.850 55 A CB 0.984 19.880 19.000 -0.173 0.000 1.207 55 A HN 0.679 nan 8.150 nan 0.000 0.495 56 M N 1.379 120.804 119.600 -0.291 0.000 2.327 56 M HA 0.487 4.965 4.480 -0.003 0.000 0.298 56 M C -0.574 175.526 176.300 -0.333 0.000 1.065 56 M CA -0.394 54.700 55.300 -0.342 0.000 0.916 56 M CB 2.500 34.832 32.600 -0.446 0.000 1.630 56 M HN 0.855 nan 8.290 nan 0.000 0.442 57 T N -0.956 113.388 114.554 -0.349 0.000 2.903 57 T HA 0.719 5.067 4.350 -0.003 0.000 0.299 57 T C -1.036 173.460 174.700 -0.341 0.000 1.093 57 T CA -0.683 61.252 62.100 -0.276 0.000 1.002 57 T CB 1.277 70.050 68.868 -0.159 0.000 1.127 57 T HN 0.319 nan 8.240 nan 0.000 0.488 58 F N 2.265 122.190 119.950 -0.041 0.000 2.424 58 F HA 0.443 4.967 4.527 -0.005 0.000 0.356 58 F C 1.301 177.109 175.800 0.012 0.000 1.110 58 F CA -0.278 57.726 58.000 0.006 0.000 1.161 58 F CB 0.504 39.578 39.000 0.124 0.000 1.115 58 F HN 0.766 nan 8.300 nan 0.000 0.507 59 N N 2.023 120.821 118.700 0.164 0.000 2.753 59 N HA -0.207 4.531 4.740 -0.003 0.000 0.251 59 N C 0.992 176.536 175.510 0.055 0.000 1.097 59 N CA 1.378 54.493 53.050 0.108 0.000 0.786 59 N CB -1.180 37.389 38.487 0.138 0.000 1.137 59 N HN 1.090 nan 8.380 nan 0.000 0.566 60 G N -2.369 106.438 108.800 0.012 0.000 2.176 60 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.253 60 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.253 60 G C -0.024 174.859 174.900 -0.028 0.000 0.979 60 G CA 0.957 46.045 45.100 -0.020 0.000 0.641 60 G HN 1.467 nan 8.290 nan 0.000 0.530 61 S N -0.851 114.844 115.700 -0.007 0.000 2.568 61 S HA 0.847 5.315 4.470 -0.003 0.000 0.293 61 S C -0.476 174.085 174.600 -0.065 0.000 1.089 61 S CA -0.854 57.332 58.200 -0.023 0.000 0.945 61 S CB 2.234 65.450 63.200 0.027 0.000 1.077 61 S HN 0.362 nan 8.310 nan 0.000 0.485 62 M N 3.184 122.689 119.600 -0.158 0.000 2.114 62 M HA 0.439 4.917 4.480 -0.003 0.000 0.332 62 M C -2.516 173.734 176.300 -0.084 0.000 1.014 62 M CA -2.067 53.035 55.300 -0.331 0.000 0.956 62 M CB 2.174 34.293 32.600 -0.803 0.000 1.551 62 M HN 0.534 nan 8.290 nan 0.000 0.427 63 P HA 0.188 nan 4.420 nan 0.000 0.277 63 P C 0.144 177.530 177.300 0.144 0.000 1.271 63 P CA -0.201 63.068 63.100 0.281 0.000 0.795 63 P CB 0.407 32.253 31.700 0.243 0.000 1.101 64 G N 0.591 109.503 108.800 0.186 0.000 2.732 64 G HA2 0.211 4.169 3.960 -0.003 0.000 0.244 64 G HA3 0.211 4.169 3.960 -0.003 0.000 0.244 64 G C -2.221 172.792 174.900 0.188 0.000 1.226 64 G CA -0.737 44.512 45.100 0.247 0.000 0.860 64 G HN 0.430 nan 8.290 nan 0.000 0.583 65 P HA 0.135 nan 4.420 nan 0.000 0.272 65 P C -0.027 177.386 177.300 0.189 0.000 1.223 65 P CA -0.049 63.153 63.100 0.170 0.000 0.784 65 P CB 0.626 32.424 31.700 0.164 0.000 0.923 66 T N 2.812 117.450 114.554 0.140 0.000 2.832 66 T HA 0.313 4.661 4.350 -0.003 0.000 0.296 66 T C 0.133 174.904 174.700 0.118 0.000 0.968 66 T CA 0.033 62.199 62.100 0.111 0.000 1.107 66 T CB -0.104 68.781 68.868 0.030 0.000 0.916 66 T HN 0.131 nan 8.240 nan 0.000 0.517 67 L N 4.295 125.542 121.223 0.040 0.000 2.282 67 L HA 0.483 4.821 4.340 -0.003 0.000 0.288 67 L C -0.269 176.620 176.870 0.031 0.000 1.033 67 L CA -0.378 54.401 54.840 -0.102 0.000 0.807 67 L CB 1.574 43.231 42.059 -0.669 0.000 1.209 67 L HN 0.378 nan 8.230 nan 0.000 0.423 68 V N 4.609 124.691 119.914 0.280 0.000 2.384 68 V HA 0.696 4.814 4.120 -0.003 0.000 0.287 68 V C 0.177 176.408 176.094 0.228 0.000 1.020 68 V CA -0.634 61.667 62.300 0.003 0.000 0.850 68 V CB 1.628 33.169 31.823 -0.470 0.000 0.987 68 V HN 0.589 nan 8.190 nan 0.000 0.436 69 V N 2.229 122.194 119.914 0.086 0.000 3.221 69 V HA 0.730 4.848 4.120 -0.003 0.000 0.305 69 V C -0.663 175.332 176.094 -0.165 0.000 1.263 69 V CA -0.871 61.459 62.300 0.051 0.000 1.048 69 V CB 1.968 33.848 31.823 0.094 0.000 1.203 69 V HN 0.799 nan 8.190 nan 0.000 0.476 70 H N -0.379 118.722 119.070 0.052 0.000 2.533 70 H HA 0.524 5.078 4.556 -0.003 0.000 0.343 70 H C -0.244 175.090 175.328 0.009 0.000 1.160 70 H CA -0.238 55.833 56.048 0.038 0.000 1.218 70 H CB 1.243 31.023 29.762 0.030 0.000 1.566 70 H HN 0.901 nan 8.280 nan 0.000 0.522 71 E N 1.102 121.381 120.200 0.132 0.000 2.558 71 E HA 0.070 4.418 4.350 -0.003 0.000 0.255 71 E C 0.587 177.195 176.600 0.013 0.000 0.968 71 E CA 1.041 57.477 56.400 0.061 0.000 0.939 71 E CB -0.099 29.647 29.700 0.076 0.000 0.921 71 E HN 0.950 nan 8.360 nan 0.000 0.477 72 G N 4.085 112.841 108.800 -0.072 0.000 2.213 72 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.236 72 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.236 72 G C -0.029 174.739 174.900 -0.220 0.000 0.991 72 G CA 0.086 45.100 45.100 -0.143 0.000 0.629 72 G HN 0.645 nan 8.290 nan 0.000 0.517 73 D N -0.063 120.256 120.400 -0.136 0.000 2.362 73 D HA 0.461 5.099 4.640 -0.003 0.000 0.238 73 D C 0.137 176.240 176.300 -0.328 0.000 1.212 73 D CA 0.423 54.357 54.000 -0.111 0.000 0.902 73 D CB 0.242 41.032 40.800 -0.017 0.000 1.180 73 D HN 0.244 nan 8.370 nan 0.000 0.445 74 Y N -0.466 119.716 120.300 -0.197 0.000 2.341 74 Y HA 0.339 4.886 4.550 -0.004 0.000 0.337 74 Y C 0.308 175.966 175.900 -0.404 0.000 1.014 74 Y CA -0.890 57.025 58.100 -0.309 0.000 1.111 74 Y CB 1.279 39.584 38.460 -0.259 0.000 1.194 74 Y HN -0.061 nan 8.280 nan 0.000 0.462 75 V N 3.916 123.467 119.914 -0.604 0.000 2.432 75 V HA 0.238 4.356 4.120 -0.003 0.000 0.275 75 V C -0.332 175.480 176.094 -0.470 0.000 1.043 75 V CA -0.604 61.330 62.300 -0.611 0.000 0.925 75 V CB 1.264 32.368 31.823 -1.200 0.000 0.985 75 V HN 0.741 nan 8.190 nan 0.000 0.466 76 Q N 4.854 124.546 119.800 -0.179 0.000 2.401 76 Q HA 0.461 4.799 4.340 -0.003 0.000 0.260 76 Q C -1.435 174.572 176.000 0.013 0.000 1.034 76 Q CA -0.365 55.377 55.803 -0.101 0.000 0.737 76 Q CB 1.388 30.072 28.738 -0.089 0.000 1.227 76 Q HN 0.695 nan 8.270 nan 0.000 0.488 77 L N 3.709 124.947 121.223 0.026 0.000 2.296 77 L HA 0.569 4.907 4.340 -0.003 0.000 0.286 77 L C -0.917 176.013 176.870 0.100 0.000 1.023 77 L CA -0.151 54.752 54.840 0.105 0.000 0.812 77 L CB 1.897 44.033 42.059 0.129 0.000 1.223 77 L HN 0.588 nan 8.230 nan 0.000 0.421 78 T N 6.026 120.640 114.554 0.100 0.000 2.744 78 T HA 0.360 4.708 4.350 -0.003 0.000 0.291 78 T C -0.319 174.443 174.700 0.103 0.000 0.957 78 T CA -0.236 61.916 62.100 0.087 0.000 1.002 78 T CB 1.106 70.013 68.868 0.066 0.000 0.919 78 T HN 0.372 nan 8.240 nan 0.000 0.468 79 L N 6.132 127.422 121.223 0.111 0.000 2.280 79 L HA 0.610 4.948 4.340 -0.003 0.000 0.287 79 L C -0.879 176.057 176.870 0.110 0.000 1.023 79 L CA -0.457 54.462 54.840 0.132 0.000 0.819 79 L CB 1.084 43.242 42.059 0.166 0.000 1.212 79 L HN 0.395 nan 8.230 nan 0.000 0.420 80 V N 4.541 124.516 119.914 0.100 0.000 2.398 80 V HA 0.485 4.603 4.120 -0.003 0.000 0.286 80 V C -0.268 175.866 176.094 0.066 0.000 1.026 80 V CA -0.688 61.656 62.300 0.075 0.000 0.868 80 V CB 1.511 33.370 31.823 0.060 0.000 0.982 80 V HN 0.763 nan 8.190 nan 0.000 0.443 81 N N 6.025 124.765 118.700 0.067 0.000 2.706 81 N HA 0.425 5.163 4.740 -0.003 0.000 0.240 81 N C -2.869 172.675 175.510 0.057 0.000 1.039 81 N CA -2.091 51.002 53.050 0.071 0.000 0.888 81 N CB 1.553 40.115 38.487 0.126 0.000 1.128 81 N HN 0.287 nan 8.380 nan 0.000 0.512 82 P HA 0.022 nan 4.420 nan 0.000 0.266 82 P C 0.252 177.573 177.300 0.035 0.000 1.193 82 P CA 0.040 63.159 63.100 0.031 0.000 0.770 82 P CB 0.670 32.381 31.700 0.019 0.000 0.836 83 A N 2.347 125.185 122.820 0.029 0.000 2.178 83 A HA -0.149 4.169 4.320 -0.003 0.000 0.218 83 A C 1.744 179.344 177.584 0.026 0.000 1.157 83 A CA 2.082 54.136 52.037 0.028 0.000 0.689 83 A CB -1.574 17.439 19.000 0.023 0.000 0.787 83 A HN 0.642 nan 8.150 nan 0.000 0.465 84 T N -1.964 112.604 114.554 0.023 0.000 3.055 84 T HA 0.002 4.350 4.350 -0.003 0.000 0.265 84 T C 0.751 175.464 174.700 0.023 0.000 1.111 84 T CA 0.212 62.324 62.100 0.019 0.000 1.118 84 T CB -0.374 68.501 68.868 0.012 0.000 0.909 84 T HN 0.322 nan 8.240 nan 0.000 0.501 85 N N 1.141 119.860 118.700 0.033 0.000 2.467 85 N HA 0.541 5.279 4.740 -0.003 0.000 0.262 85 N C 1.048 176.589 175.510 0.053 0.000 1.234 85 N CA 0.280 53.360 53.050 0.050 0.000 0.952 85 N CB 1.243 39.784 38.487 0.090 0.000 1.158 85 N HN 0.305 nan 8.380 nan 0.000 0.463 86 A N 0.699 123.552 122.820 0.055 0.000 2.085 86 A HA 0.211 4.529 4.320 -0.003 0.000 0.208 86 A C 0.536 178.136 177.584 0.026 0.000 1.191 86 A CA 0.635 52.697 52.037 0.042 0.000 0.799 86 A CB 0.211 19.240 19.000 0.048 0.000 0.877 86 A HN 0.483 nan 8.150 nan 0.000 0.473 87 M N 0.279 119.881 119.600 0.003 0.000 2.537 87 M HA 0.421 4.899 4.480 -0.003 0.000 0.324 87 M C -2.867 173.260 176.300 -0.287 0.000 1.187 87 M CA -2.694 52.532 55.300 -0.123 0.000 0.993 87 M CB 0.899 33.384 32.600 -0.191 0.000 1.666 87 M HN -0.147 nan 8.290 nan 0.000 0.461 88 P HA 0.294 nan 4.420 nan 0.000 0.274 88 P C -0.917 176.072 177.300 -0.517 0.000 1.237 88 P CA 0.145 63.101 63.100 -0.241 0.000 0.793 88 P CB 0.674 32.301 31.700 -0.122 0.000 0.977 89 H N 0.258 119.332 119.070 0.007 0.000 2.943 89 H HA 0.484 5.041 4.556 0.001 0.000 0.323 89 H C -0.087 175.247 175.328 0.009 0.000 1.296 89 H CA -0.342 55.699 56.048 -0.011 0.000 1.155 89 H CB 2.085 31.840 29.762 -0.012 0.000 1.882 89 H HN 0.538 nan 8.280 nan 0.000 0.553 90 N N -0.875 117.937 118.700 0.186 0.000 3.449 90 N HA 0.400 5.138 4.740 -0.003 0.000 0.312 90 N C -1.804 173.838 175.510 0.220 0.000 1.557 90 N CA -0.671 52.473 53.050 0.157 0.000 0.864 90 N CB 1.760 40.296 38.487 0.082 0.000 1.799 90 N HN 0.366 nan 8.380 nan 0.000 0.554 91 V N -0.444 119.558 119.914 0.146 0.000 2.851 91 V HA 0.522 4.640 4.120 -0.003 0.000 0.307 91 V C -1.879 174.184 176.094 -0.051 0.000 1.129 91 V CA -0.556 61.779 62.300 0.059 0.000 0.932 91 V CB 1.786 33.583 31.823 -0.044 0.000 1.024 91 V HN 0.911 nan 8.190 nan 0.000 0.426 92 D N 5.450 125.717 120.400 -0.222 0.000 2.440 92 D HA 0.378 5.016 4.640 -0.003 0.000 0.239 92 D C -1.191 174.910 176.300 -0.332 0.000 1.084 92 D CA -0.150 53.706 54.000 -0.240 0.000 0.843 92 D CB 0.992 41.568 40.800 -0.374 0.000 1.097 92 D HN 0.292 nan 8.370 nan 0.000 0.531 93 F N 2.984 122.799 119.950 -0.224 0.000 2.391 93 F HA 0.257 4.782 4.527 -0.004 0.000 0.359 93 F C 1.910 177.617 175.800 -0.156 0.000 1.122 93 F CA -0.524 57.331 58.000 -0.241 0.000 1.120 93 F CB 1.142 39.800 39.000 -0.570 0.000 1.142 93 F HN 0.508 nan 8.300 nan 0.000 0.483 94 H N 2.155 121.225 119.070 -0.000 0.000 2.489 94 H HA -0.106 4.447 4.556 -0.005 0.000 0.293 94 H C 2.037 177.289 175.328 -0.126 0.000 1.066 94 H CA 0.548 56.620 56.048 0.040 0.000 1.305 94 H CB 0.323 30.214 29.762 0.215 0.000 1.386 94 H HN 0.905 nan 8.280 nan 0.000 0.551 95 G N 0.118 108.756 108.800 -0.270 0.000 2.848 95 G HA2 0.188 4.146 3.960 -0.003 0.000 0.208 95 G HA3 0.188 4.146 3.960 -0.003 0.000 0.208 95 G C 0.429 174.929 174.900 -0.665 0.000 1.152 95 G CA 0.396 44.870 45.100 -1.043 0.000 0.789 95 G HN 0.343 nan 8.290 nan 0.000 0.531 96 A N -0.590 121.854 122.820 -0.627 0.000 2.311 96 A HA 0.759 5.077 4.320 -0.003 0.000 0.334 96 A C -0.307 177.090 177.584 -0.311 0.000 1.139 96 A CA -0.362 51.259 52.037 -0.693 0.000 0.830 96 A CB 1.258 19.513 19.000 -1.241 0.000 1.234 96 A HN 0.030 nan 8.150 nan 0.000 0.483 97 T N 0.821 115.263 114.554 -0.186 0.000 2.791 97 T HA 0.678 5.026 4.350 -0.003 0.000 0.288 97 T C 0.099 174.762 174.700 -0.061 0.000 0.999 97 T CA 0.585 62.628 62.100 -0.096 0.000 0.952 97 T CB 0.805 69.641 68.868 -0.053 0.000 0.938 97 T HN 2.174 nan 8.240 nan 0.000 0.444 98 G N 1.970 110.738 108.800 -0.053 0.000 2.515 98 G HA2 0.418 4.376 3.960 -0.003 0.000 0.686 98 G HA3 0.418 4.376 3.960 -0.003 0.000 0.686 98 G C 0.157 175.042 174.900 -0.025 0.000 1.274 98 G CA -0.270 44.814 45.100 -0.027 0.000 0.874 98 G HN 1.720 nan 8.290 nan 0.000 0.631 99 A N -0.623 122.192 122.820 -0.009 0.000 2.704 99 A HA 0.089 4.407 4.320 -0.003 0.000 0.299 99 A C 1.437 179.019 177.584 -0.004 0.000 1.507 99 A CA 1.621 53.658 52.037 0.000 0.000 0.776 99 A CB -1.921 17.086 19.000 0.011 0.000 1.027 99 A HN 2.556 nan 8.150 nan 0.000 0.475 100 L N -3.948 117.269 121.223 -0.010 0.000 3.678 100 L HA -0.269 4.069 4.340 -0.003 0.000 0.425 100 L C 1.594 178.452 176.870 -0.020 0.000 1.240 100 L CA 0.805 55.640 54.840 -0.009 0.000 0.876 100 L CB -1.992 40.070 42.059 0.006 0.000 1.766 100 L HN 2.355 nan 8.230 nan 0.000 0.917 101 G N -1.733 107.042 108.800 -0.043 0.000 2.162 101 G HA2 0.024 3.982 3.960 -0.003 0.000 0.260 101 G HA3 0.024 3.982 3.960 -0.003 0.000 0.260 101 G C 1.098 175.969 174.900 -0.048 0.000 0.976 101 G CA 0.634 45.692 45.100 -0.070 0.000 0.655 101 G HN 1.851 nan 8.290 nan 0.000 0.533 102 G N -1.457 107.336 108.800 -0.012 0.000 2.201 102 G HA2 0.184 4.142 3.960 -0.003 0.000 0.212 102 G HA3 0.184 4.142 3.960 -0.003 0.000 0.212 102 G C 1.559 176.492 174.900 0.055 0.000 0.994 102 G CA 1.172 46.299 45.100 0.045 0.000 0.644 102 G HN 1.953 nan 8.290 nan 0.000 0.508 103 A N 0.557 123.393 122.820 0.026 0.000 1.933 103 A HA 0.095 4.413 4.320 -0.003 0.000 0.218 103 A C 2.093 179.696 177.584 0.032 0.000 1.175 103 A CA 2.192 54.245 52.037 0.027 0.000 0.628 103 A CB -0.402 18.603 19.000 0.009 0.000 0.814 103 A HN 0.486 nan 8.150 nan 0.000 0.444 104 K N -0.630 119.785 120.400 0.026 0.000 2.365 104 K HA 0.096 4.414 4.320 -0.003 0.000 0.199 104 K C 0.999 177.618 176.600 0.031 0.000 1.045 104 K CA 0.775 57.076 56.287 0.024 0.000 0.962 104 K CB -0.147 32.364 32.500 0.018 0.000 0.759 104 K HN 0.482 nan 8.250 nan 0.000 0.469 105 L N 0.207 121.455 121.223 0.043 0.000 2.693 105 L HA 0.067 4.405 4.340 -0.003 0.000 0.235 105 L C 0.969 177.877 176.870 0.063 0.000 1.127 105 L CA 0.300 55.170 54.840 0.050 0.000 0.914 105 L CB 0.430 42.523 42.059 0.056 0.000 1.193 105 L HN 0.119 nan 8.230 nan 0.000 0.502 106 T N -5.440 109.155 114.554 0.070 0.000 3.288 106 T HA 0.184 4.532 4.350 -0.003 0.000 0.293 106 T C 0.261 175.009 174.700 0.080 0.000 1.008 106 T CA -0.477 61.676 62.100 0.088 0.000 0.929 106 T CB -0.599 68.342 68.868 0.120 0.000 1.152 106 T HN 0.034 nan 8.240 nan 0.000 0.517 107 N N 2.423 121.157 118.700 0.056 0.000 2.416 107 N HA 0.365 5.103 4.740 -0.003 0.000 0.271 107 N C -0.343 175.194 175.510 0.046 0.000 1.245 107 N CA -0.310 52.766 53.050 0.042 0.000 0.940 107 N CB 0.851 39.350 38.487 0.021 0.000 1.175 107 N HN 0.444 nan 8.380 nan 0.000 0.483 108 V N 0.223 120.174 119.914 0.061 0.000 2.407 108 V HA 0.425 4.543 4.120 -0.003 0.000 0.291 108 V C -0.015 176.112 176.094 0.055 0.000 1.018 108 V CA -1.182 61.157 62.300 0.065 0.000 0.842 108 V CB 1.185 33.062 31.823 0.089 0.000 0.996 108 V HN 0.509 nan 8.190 nan 0.000 0.426 109 N N 4.508 123.229 118.700 0.036 0.000 2.424 109 N HA 0.395 5.133 4.740 -0.003 0.000 0.257 109 N C -2.694 172.844 175.510 0.046 0.000 1.250 109 N CA -1.373 51.693 53.050 0.025 0.000 0.946 109 N CB 0.713 39.209 38.487 0.015 0.000 1.175 109 N HN 0.473 nan 8.380 nan 0.000 0.477 110 P HA -0.033 nan 4.420 nan 0.000 0.264 110 P C 0.586 177.909 177.300 0.040 0.000 1.183 110 P CA 1.014 64.145 63.100 0.052 0.000 0.763 110 P CB 0.343 32.069 31.700 0.043 0.000 0.807 111 G N 1.467 110.292 108.800 0.040 0.000 2.176 111 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.253 111 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.253 111 G C -0.062 174.859 174.900 0.034 0.000 0.979 111 G CA -0.223 44.897 45.100 0.033 0.000 0.641 111 G HN 0.555 nan 8.290 nan 0.000 0.530 112 E N -0.115 120.110 120.200 0.042 0.000 2.263 112 E HA 0.639 4.987 4.350 -0.003 0.000 0.264 112 E C 0.111 176.742 176.600 0.052 0.000 0.923 112 E CA -0.719 55.706 56.400 0.043 0.000 0.802 112 E CB 1.342 31.067 29.700 0.041 0.000 1.228 112 E HN 0.581 nan 8.360 nan 0.000 0.417 113 Q N -0.256 119.574 119.800 0.050 0.000 2.501 113 Q HA 0.848 5.186 4.340 -0.003 0.000 0.288 113 Q C -1.709 174.326 176.000 0.057 0.000 1.051 113 Q CA -1.192 54.646 55.803 0.059 0.000 0.788 113 Q CB 2.198 30.968 28.738 0.053 0.000 1.469 113 Q HN 0.477 nan 8.270 nan 0.000 0.416 114 A N 0.575 123.436 122.820 0.068 0.000 2.587 114 A HA 0.799 5.117 4.320 -0.003 0.000 0.293 114 A C -1.217 176.410 177.584 0.072 0.000 1.087 114 A CA -0.645 51.431 52.037 0.066 0.000 0.692 114 A CB 2.361 21.405 19.000 0.073 0.000 1.291 114 A HN 0.613 nan 8.150 nan 0.000 0.407 115 T N 1.498 116.090 114.554 0.063 0.000 2.840 115 T HA 0.540 4.888 4.350 -0.003 0.000 0.287 115 T C -1.090 173.650 174.700 0.067 0.000 0.991 115 T CA -0.193 61.946 62.100 0.063 0.000 0.964 115 T CB 0.957 69.852 68.868 0.046 0.000 0.954 115 T HN 0.697 nan 8.240 nan 0.000 0.438 116 L N 3.345 124.618 121.223 0.083 0.000 2.329 116 L HA 0.705 5.043 4.340 -0.003 0.000 0.279 116 L C -0.199 176.708 176.870 0.060 0.000 1.014 116 L CA -0.604 54.294 54.840 0.097 0.000 0.814 116 L CB 1.310 43.464 42.059 0.158 0.000 1.257 116 L HN 0.546 nan 8.230 nan 0.000 0.424 117 R N 4.445 124.980 120.500 0.058 0.000 2.562 117 R HA 0.688 5.026 4.340 -0.003 0.000 0.298 117 R C -1.729 174.636 176.300 0.108 0.000 0.961 117 R CA -0.553 55.548 56.100 0.002 0.000 0.881 117 R CB 1.181 31.474 30.300 -0.012 0.000 1.159 117 R HN 0.664 nan 8.270 nan 0.000 0.450 118 F N 0.436 120.356 119.950 -0.050 0.000 2.626 118 F HA 0.485 5.011 4.527 -0.002 0.000 0.311 118 F C -1.285 174.472 175.800 -0.072 0.000 1.088 118 F CA -1.285 56.681 58.000 -0.057 0.000 0.949 118 F CB 1.274 40.178 39.000 -0.161 0.000 1.322 118 F HN 0.280 nan 8.300 nan 0.000 0.461 119 K N 2.081 122.514 120.400 0.056 0.000 2.276 119 K HA 0.666 4.984 4.320 -0.003 0.000 0.285 119 K C -0.427 176.096 176.600 -0.129 0.000 1.062 119 K CA -0.477 55.604 56.287 -0.344 0.000 0.918 119 K CB 1.096 33.347 32.500 -0.415 0.000 1.055 119 K HN 0.920 nan 8.250 nan 0.000 0.477 120 A N 4.873 127.536 122.820 -0.262 0.000 3.004 120 A HA 0.066 4.384 4.320 -0.003 0.000 0.286 120 A C 0.189 177.694 177.584 -0.132 0.000 1.632 120 A CA -0.464 51.504 52.037 -0.114 0.000 1.339 120 A CB -0.316 18.605 19.000 -0.132 0.000 1.136 120 A HN 0.886 nan 8.150 nan 0.000 0.577 121 D N 0.498 120.829 120.400 -0.116 0.000 2.339 121 D HA 0.012 4.650 4.640 -0.003 0.000 0.217 121 D C 0.340 176.628 176.300 -0.020 0.000 1.050 121 D CA 0.198 54.147 54.000 -0.084 0.000 0.856 121 D CB 0.161 40.909 40.800 -0.086 0.000 0.922 121 D HN 0.488 nan 8.370 nan 0.000 0.518 122 R N 0.490 120.987 120.500 -0.004 0.000 2.513 122 R HA 0.398 4.736 4.340 -0.003 0.000 0.301 122 R C -0.314 176.127 176.300 0.236 0.000 0.968 122 R CA -0.619 55.547 56.100 0.111 0.000 0.872 122 R CB 1.937 32.332 30.300 0.159 0.000 1.177 122 R HN 0.059 nan 8.270 nan 0.000 0.444 123 S N 1.100 116.922 115.700 0.203 0.000 2.580 123 S HA 0.794 5.262 4.470 -0.003 0.000 0.274 123 S C 0.481 175.114 174.600 0.054 0.000 1.329 123 S CA 0.098 58.426 58.200 0.214 0.000 1.036 123 S CB 1.601 64.931 63.200 0.216 0.000 0.919 123 S HN 0.910 nan 8.310 nan 0.000 0.515 124 G N 1.006 109.704 108.800 -0.170 0.000 2.359 124 G HA2 0.348 4.306 3.960 -0.003 0.000 0.314 124 G HA3 0.348 4.306 3.960 -0.003 0.000 0.314 124 G C -0.641 173.820 174.900 -0.733 0.000 1.364 124 G CA -0.443 43.994 45.100 -1.106 0.000 0.978 124 G HN 1.409 nan 8.290 nan 0.000 0.615 125 T N -1.247 112.774 114.554 -0.888 0.000 2.771 125 T HA 0.712 5.060 4.350 -0.003 0.000 0.291 125 T C -0.695 173.709 174.700 -0.492 0.000 0.954 125 T CA -0.307 61.556 62.100 -0.394 0.000 1.045 125 T CB 0.830 69.541 68.868 -0.262 0.000 0.917 125 T HN 0.609 nan 8.240 nan 0.000 0.484 126 F N 1.434 121.350 119.950 -0.057 0.000 2.540 126 F HA 0.502 5.027 4.527 -0.004 0.000 0.317 126 F C 0.135 175.910 175.800 -0.042 0.000 1.104 126 F CA -1.400 56.600 58.000 0.001 0.000 0.913 126 F CB 1.809 40.855 39.000 0.076 0.000 1.170 126 F HN 0.361 nan 8.300 nan 0.000 0.450 127 V N 3.344 123.269 119.914 0.018 0.000 2.740 127 V HA 0.015 4.133 4.120 -0.003 0.000 0.303 127 V C -0.553 175.376 176.094 -0.275 0.000 1.054 127 V CA 0.002 62.155 62.300 -0.245 0.000 1.106 127 V CB 0.216 31.790 31.823 -0.415 0.000 0.957 127 V HN 0.652 nan 8.190 nan 0.000 0.486 128 Y N 3.135 123.233 120.300 -0.336 0.000 2.524 128 Y HA 0.879 5.425 4.550 -0.005 0.000 0.344 128 Y C -0.468 175.223 175.900 -0.349 0.000 1.012 128 Y CA -1.416 56.339 58.100 -0.574 0.000 1.068 128 Y CB 1.497 39.312 38.460 -1.074 0.000 1.249 128 Y HN 0.858 nan 8.280 nan 0.000 0.468 129 H N -0.311 118.674 119.070 -0.141 0.000 3.037 129 H HA 0.461 5.014 4.556 -0.006 0.000 0.336 129 H C -1.582 173.891 175.328 0.242 0.000 1.323 129 H CA -1.527 54.573 56.048 0.086 0.000 1.159 129 H CB 0.659 30.419 29.762 -0.003 0.000 1.882 129 H HN 1.128 nan 8.280 nan 0.000 0.535 130 C N 1.765 121.395 119.300 0.551 0.000 2.652 130 C HA 0.748 5.206 4.460 -0.003 0.000 0.412 130 C C 0.810 175.997 174.990 0.327 0.000 1.294 130 C CA 0.702 59.943 59.018 0.373 0.000 2.127 130 C CB -1.036 26.864 27.740 0.266 0.000 2.691 130 C HN 0.967 nan 8.230 nan 0.000 0.615 131 A N 6.420 129.331 122.820 0.152 0.000 3.474 131 A HA 0.495 4.813 4.320 -0.003 0.000 0.251 131 A C -2.885 174.701 177.584 0.003 0.000 1.062 131 A CA -0.664 51.448 52.037 0.126 0.000 0.945 131 A CB 0.120 19.206 19.000 0.143 0.000 1.296 131 A HN 0.716 nan 8.150 nan 0.000 0.592 132 P HA 0.171 nan 4.420 nan 0.000 0.276 132 P C -0.040 177.209 177.300 -0.086 0.000 1.243 132 P CA 0.040 63.044 63.100 -0.160 0.000 0.768 132 P CB 0.600 32.070 31.700 -0.383 0.000 0.856 133 E N 2.779 122.954 120.200 -0.041 0.000 2.558 133 E HA 0.110 4.458 4.350 -0.003 0.000 0.255 133 E C 1.093 177.683 176.600 -0.018 0.000 0.968 133 E CA 1.039 57.431 56.400 -0.014 0.000 0.939 133 E CB -0.549 29.147 29.700 -0.007 0.000 0.921 133 E HN 0.789 nan 8.360 nan 0.000 0.477 134 G N 4.001 112.803 108.800 0.003 0.000 2.234 134 G HA2 -0.272 3.686 3.960 -0.003 0.000 0.235 134 G HA3 -0.272 3.686 3.960 -0.003 0.000 0.235 134 G C 0.537 175.450 174.900 0.021 0.000 0.997 134 G CA 0.423 45.526 45.100 0.004 0.000 0.623 134 G HN 0.645 nan 8.290 nan 0.000 0.514 135 M N -0.479 119.144 119.600 0.039 0.000 3.181 135 M HA 0.631 5.109 4.480 -0.003 0.000 0.422 135 M C 1.004 177.431 176.300 0.211 0.000 1.481 135 M CA -0.429 54.959 55.300 0.146 0.000 0.783 135 M CB 0.617 33.338 32.600 0.202 0.000 1.437 135 M HN -0.079 nan 8.290 nan 0.000 0.505 136 V N 1.689 121.686 119.914 0.139 0.000 2.237 136 V HA -0.077 4.041 4.120 -0.003 0.000 0.245 136 V C -0.340 175.877 176.094 0.206 0.000 1.046 136 V CA 2.142 64.528 62.300 0.144 0.000 1.007 136 V CB -1.681 30.216 31.823 0.124 0.000 0.638 136 V HN 0.407 nan 8.190 nan 0.000 0.445 137 P HA -0.193 nan 4.420 nan 0.000 0.217 137 P C 1.409 178.882 177.300 0.287 0.000 1.150 137 P CA 1.598 64.803 63.100 0.175 0.000 0.832 137 P CB -0.209 31.563 31.700 0.120 0.000 0.787 138 W N 1.159 122.568 121.300 0.183 0.000 2.338 138 W HA -0.182 4.472 4.660 -0.010 0.000 0.304 138 W C 2.398 179.029 176.519 0.186 0.000 1.212 138 W CA 1.626 59.096 57.345 0.209 0.000 1.264 138 W CB -1.383 28.275 29.460 0.329 0.000 1.142 138 W HN 0.124 nan 8.180 nan 0.000 0.512 139 H N -1.302 117.781 119.070 0.022 0.000 2.389 139 H HA -0.129 4.427 4.556 0.001 0.000 0.299 139 H C 2.166 177.467 175.328 -0.046 0.000 1.081 139 H CA 1.901 57.855 56.048 -0.155 0.000 1.345 139 H CB -0.373 29.362 29.762 -0.044 0.000 1.393 139 H HN 0.035 nan 8.280 nan 0.000 0.520 140 V N 1.215 121.228 119.914 0.164 0.000 2.270 140 V HA -0.213 3.905 4.120 -0.003 0.000 0.245 140 V C 2.887 179.073 176.094 0.152 0.000 1.043 140 V CA 1.656 64.026 62.300 0.117 0.000 1.014 140 V CB -0.602 31.218 31.823 -0.005 0.000 0.645 140 V HN 0.381 nan 8.190 nan 0.000 0.447 141 V N -2.050 117.966 119.914 0.170 0.000 2.759 141 V HA -0.132 3.986 4.120 -0.003 0.000 0.256 141 V C 2.028 178.244 176.094 0.202 0.000 1.080 141 V CA 2.156 64.609 62.300 0.255 0.000 1.101 141 V CB -0.765 31.265 31.823 0.345 0.000 0.698 141 V HN 0.465 nan 8.190 nan 0.000 0.477 142 S N 0.445 116.173 115.700 0.046 0.000 2.561 142 S HA 0.411 4.879 4.470 -0.003 0.000 0.225 142 S C 1.519 176.033 174.600 -0.143 0.000 0.977 142 S CA 0.943 59.084 58.200 -0.099 0.000 0.926 142 S CB 0.347 63.323 63.200 -0.373 0.000 0.769 142 S HN 1.288 nan 8.310 nan 0.000 0.533 143 G N 0.845 109.621 108.800 -0.040 0.000 2.273 143 G HA2 -0.134 3.824 3.960 -0.003 0.000 0.162 143 G HA3 -0.134 3.824 3.960 -0.003 0.000 0.162 143 G C 0.118 175.040 174.900 0.037 0.000 1.006 143 G CA -0.617 44.394 45.100 -0.148 0.000 0.704 143 G HN 0.386 nan 8.290 nan 0.000 0.487 144 M N 2.837 122.485 119.600 0.081 0.000 3.176 144 M HA 0.460 4.938 4.480 -0.003 0.000 0.284 144 M C 0.426 176.990 176.300 0.440 0.000 1.392 144 M CA 0.390 55.758 55.300 0.113 0.000 1.520 144 M CB 0.224 32.745 32.600 -0.131 0.000 1.100 144 M HN 0.498 nan 8.290 nan 0.000 0.555 145 S N -0.097 115.850 115.700 0.411 0.000 2.588 145 S HA 0.986 5.454 4.470 -0.003 0.000 0.269 145 S C -0.610 173.846 174.600 -0.239 0.000 1.157 145 S CA -0.480 57.755 58.200 0.058 0.000 0.824 145 S CB 2.360 65.546 63.200 -0.023 0.000 1.126 145 S HN 0.618 nan 8.310 nan 0.000 0.464 146 G N -0.030 108.213 108.800 -0.929 0.000 2.554 146 G HA2 0.639 4.597 3.960 -0.003 0.000 0.306 146 G HA3 0.639 4.597 3.960 -0.003 0.000 0.306 146 G C -1.598 172.746 174.900 -0.925 0.000 1.320 146 G CA -0.479 44.057 45.100 -0.940 0.000 0.800 146 G HN 0.923 nan 8.290 nan 0.000 0.481 147 T N 0.221 114.560 114.554 -0.359 0.000 2.863 147 T HA 0.564 4.912 4.350 -0.003 0.000 0.285 147 T C -1.079 173.754 174.700 0.223 0.000 1.009 147 T CA -0.312 61.751 62.100 -0.063 0.000 0.989 147 T CB 1.804 70.644 68.868 -0.046 0.000 1.004 147 T HN 0.655 nan 8.240 nan 0.000 0.455 148 L N 3.611 125.011 121.223 0.294 0.000 2.272 148 L HA 0.715 5.053 4.340 -0.003 0.000 0.289 148 L C -0.556 176.442 176.870 0.214 0.000 1.032 148 L CA -0.521 54.485 54.840 0.276 0.000 0.810 148 L CB 1.014 43.314 42.059 0.401 0.000 1.205 148 L HN 0.740 nan 8.230 nan 0.000 0.422 149 M N 5.836 125.498 119.600 0.103 0.000 2.149 149 M HA 0.533 5.011 4.480 -0.003 0.000 0.342 149 M C -1.547 174.802 176.300 0.081 0.000 1.068 149 M CA -0.589 54.760 55.300 0.082 0.000 0.991 149 M CB 1.253 33.847 32.600 -0.011 0.000 1.596 149 M HN 0.428 nan 8.290 nan 0.000 0.439 150 V N 7.094 127.111 119.914 0.172 0.000 2.293 150 V HA 0.351 4.469 4.120 -0.003 0.000 0.275 150 V C -0.141 176.056 176.094 0.173 0.000 1.021 150 V CA -0.621 61.760 62.300 0.136 0.000 0.815 150 V CB 0.843 32.786 31.823 0.200 0.000 1.025 150 V HN 0.829 nan 8.190 nan 0.000 0.448 151 L N 7.010 128.229 121.223 -0.007 0.000 2.371 151 L HA 0.407 4.745 4.340 -0.003 0.000 0.272 151 L C -2.137 174.770 176.870 0.062 0.000 1.124 151 L CA -1.681 53.142 54.840 -0.029 0.000 0.816 151 L CB 1.361 43.268 42.059 -0.252 0.000 1.129 151 L HN 0.365 nan 8.230 nan 0.000 0.448 152 P HA 0.059 nan 4.420 nan 0.000 0.269 152 P C 0.088 177.478 177.300 0.150 0.000 1.209 152 P CA -0.187 62.966 63.100 0.090 0.000 0.776 152 P CB 0.570 32.287 31.700 0.028 0.000 0.876 153 R N 2.003 122.585 120.500 0.136 0.000 2.127 153 R HA -0.173 4.165 4.340 -0.003 0.000 0.238 153 R C 0.296 176.626 176.300 0.050 0.000 1.134 153 R CA 1.975 58.140 56.100 0.109 0.000 0.975 153 R CB -0.306 30.015 30.300 0.034 0.000 0.865 153 R HN 0.590 nan 8.270 nan 0.000 0.447 154 D N -1.476 118.944 120.400 0.033 0.000 2.525 154 D HA 0.274 4.912 4.640 -0.003 0.000 0.229 154 D C 0.358 176.658 176.300 0.000 0.000 1.202 154 D CA 0.274 54.278 54.000 0.007 0.000 0.828 154 D CB 0.725 41.520 40.800 -0.009 0.000 1.008 154 D HN 0.318 nan 8.370 nan 0.000 0.493 155 G N -0.023 108.782 108.800 0.008 0.000 2.757 155 G HA2 -0.178 3.780 3.960 -0.003 0.000 0.638 155 G HA3 -0.178 3.780 3.960 -0.003 0.000 0.638 155 G C -0.539 174.290 174.900 -0.120 0.000 1.344 155 G CA -0.771 44.302 45.100 -0.045 0.000 0.855 155 G HN 0.300 nan 8.290 nan 0.000 0.537 156 L N 0.371 121.477 121.223 -0.195 0.000 2.452 156 L HA 0.506 4.844 4.340 -0.003 0.000 0.267 156 L C 0.654 177.476 176.870 -0.080 0.000 1.188 156 L CA -0.241 54.449 54.840 -0.251 0.000 0.821 156 L CB 0.532 42.389 42.059 -0.337 0.000 1.102 156 L HN 0.469 nan 8.230 nan 0.000 0.470 157 K N 1.121 121.518 120.400 -0.005 0.000 2.469 157 K HA 0.332 4.650 4.320 -0.003 0.000 0.254 157 K C -1.081 175.466 176.600 -0.089 0.000 0.939 157 K CA -0.863 55.400 56.287 -0.040 0.000 0.812 157 K CB 2.194 34.681 32.500 -0.022 0.000 1.301 157 K HN 0.604 nan 8.250 nan 0.000 0.433 158 D N 0.737 120.934 120.400 -0.340 0.000 2.414 158 D HA 0.171 4.809 4.640 -0.003 0.000 0.251 158 D C -1.779 174.314 176.300 -0.344 0.000 1.252 158 D CA -1.560 52.030 54.000 -0.684 0.000 0.999 158 D CB 0.152 40.239 40.800 -1.188 0.000 1.093 158 D HN 0.072 nan 8.370 nan 0.000 0.515 159 P HA -0.043 nan 4.420 nan 0.000 0.225 159 P C 0.554 177.818 177.300 -0.060 0.000 1.148 159 P CA 1.171 64.210 63.100 -0.101 0.000 0.779 159 P CB 0.178 31.865 31.700 -0.023 0.000 0.780 160 Q N -1.723 118.025 119.800 -0.086 0.000 2.280 160 Q HA 0.356 4.694 4.340 -0.003 0.000 0.201 160 Q C 1.310 177.279 176.000 -0.051 0.000 0.890 160 Q CA 0.581 56.356 55.803 -0.046 0.000 0.947 160 Q CB -0.460 28.261 28.738 -0.028 0.000 1.081 160 Q HN 0.163 nan 8.270 nan 0.000 0.502 161 G N 0.289 109.046 108.800 -0.071 0.000 2.157 161 G HA2 -0.295 3.663 3.960 -0.003 0.000 0.248 161 G HA3 -0.295 3.663 3.960 -0.003 0.000 0.248 161 G C -0.097 174.761 174.900 -0.069 0.000 0.979 161 G CA -0.120 44.947 45.100 -0.054 0.000 0.650 161 G HN 0.245 nan 8.290 nan 0.000 0.529 162 K N 1.672 122.012 120.400 -0.101 0.000 2.326 162 K HA 0.358 4.676 4.320 -0.003 0.000 0.275 162 K C -2.148 174.388 176.600 -0.107 0.000 1.018 162 K CA -1.276 54.956 56.287 -0.092 0.000 0.962 162 K CB 1.107 33.554 32.500 -0.088 0.000 0.953 162 K HN 0.149 nan 8.250 nan 0.000 0.475 163 P HA 0.106 nan 4.420 nan 0.000 0.276 163 P C -0.858 176.412 177.300 -0.050 0.000 1.230 163 P CA 0.085 63.152 63.100 -0.055 0.000 0.776 163 P CB 0.639 32.315 31.700 -0.039 0.000 0.888 164 L N 3.479 124.679 121.223 -0.037 0.000 2.346 164 L HA 0.503 4.841 4.340 -0.003 0.000 0.276 164 L C 0.404 177.318 176.870 0.073 0.000 1.006 164 L CA -0.621 54.227 54.840 0.013 0.000 0.817 164 L CB 1.744 43.799 42.059 -0.007 0.000 1.272 164 L HN 0.522 nan 8.230 nan 0.000 0.421 165 H N 2.810 121.870 119.070 -0.015 0.000 2.679 165 H HA 0.382 4.937 4.556 -0.003 0.000 0.360 165 H C -1.643 173.678 175.328 -0.011 0.000 1.105 165 H CA -0.518 55.471 56.048 -0.099 0.000 1.196 165 H CB 2.134 31.823 29.762 -0.123 0.000 1.636 165 H HN 0.559 nan 8.280 nan 0.000 0.531 166 Y N 1.929 121.989 120.300 -0.400 0.000 2.457 166 Y HA 0.336 4.884 4.550 -0.003 0.000 0.333 166 Y C 0.378 176.091 175.900 -0.311 0.000 1.119 166 Y CA -0.999 56.962 58.100 -0.231 0.000 1.143 166 Y CB 0.910 39.281 38.460 -0.149 0.000 1.230 166 Y HN 0.388 nan 8.280 nan 0.000 0.469 167 D N 1.157 121.584 120.400 0.046 0.000 2.301 167 D HA 0.032 4.670 4.640 -0.003 0.000 0.206 167 D C 0.137 176.449 176.300 0.020 0.000 0.979 167 D CA 0.772 54.782 54.000 0.017 0.000 0.874 167 D CB 0.350 41.188 40.800 0.064 0.000 0.968 167 D HN 0.750 nan 8.370 nan 0.000 0.510 168 R N -0.598 119.953 120.500 0.084 0.000 2.680 168 R HA 0.700 5.038 4.340 -0.003 0.000 0.269 168 R C -1.759 174.484 176.300 -0.093 0.000 1.026 168 R CA -0.957 55.119 56.100 -0.040 0.000 0.889 168 R CB 1.564 31.743 30.300 -0.201 0.000 1.241 168 R HN -0.159 nan 8.270 nan 0.000 0.463 169 A N 2.179 124.875 122.820 -0.206 0.000 2.343 169 A HA 0.719 5.037 4.320 -0.003 0.000 0.316 169 A C -1.701 175.678 177.584 -0.342 0.000 1.104 169 A CA -0.655 51.209 52.037 -0.288 0.000 0.768 169 A CB 0.908 19.792 19.000 -0.194 0.000 1.213 169 A HN 0.564 nan 8.150 nan 0.000 0.456 170 Y N -0.007 120.250 120.300 -0.071 0.000 2.468 170 Y HA 0.678 5.226 4.550 -0.004 0.000 0.342 170 Y C 0.679 176.527 175.900 -0.087 0.000 1.021 170 Y CA -0.534 57.529 58.100 -0.061 0.000 1.079 170 Y CB 2.535 40.952 38.460 -0.072 0.000 1.226 170 Y HN 0.575 nan 8.280 nan 0.000 0.460 171 T N 3.971 118.596 114.554 0.119 0.000 2.786 171 T HA 0.705 5.053 4.350 -0.003 0.000 0.283 171 T C -1.255 173.416 174.700 -0.049 0.000 0.992 171 T CA -0.411 61.696 62.100 0.011 0.000 0.954 171 T CB -0.079 68.795 68.868 0.009 0.000 0.934 171 T HN 0.389 nan 8.240 nan 0.000 0.440 172 I N 4.401 124.872 120.570 -0.166 0.000 2.410 172 I HA 0.534 4.702 4.170 -0.003 0.000 0.286 172 I C 0.674 176.535 176.117 -0.427 0.000 1.009 172 I CA -0.375 60.720 61.300 -0.342 0.000 1.111 172 I CB 1.980 39.629 38.000 -0.584 0.000 1.262 172 I HN 0.719 nan 8.210 nan 0.000 0.443 173 G N 4.365 113.032 108.800 -0.221 0.000 2.368 173 G HA2 0.532 4.490 3.960 -0.003 0.000 0.320 173 G HA3 0.532 4.490 3.960 -0.003 0.000 0.320 173 G C -0.896 173.918 174.900 -0.144 0.000 1.158 173 G CA -0.395 44.593 45.100 -0.187 0.000 0.912 173 G HN 0.589 nan 8.290 nan 0.000 0.456 174 E N 1.977 121.976 120.200 -0.334 0.000 2.156 174 E HA 0.524 4.872 4.350 -0.003 0.000 0.279 174 E C -1.307 175.105 176.600 -0.313 0.000 0.965 174 E CA -0.692 55.692 56.400 -0.027 0.000 0.789 174 E CB 0.925 30.746 29.700 0.202 0.000 1.098 174 E HN 0.260 nan 8.360 nan 0.000 0.397 175 F N 3.981 123.973 119.950 0.070 0.000 2.496 175 F HA 0.166 4.690 4.527 -0.005 0.000 0.341 175 F C -0.344 175.450 175.800 -0.009 0.000 1.134 175 F CA -1.123 56.890 58.000 0.021 0.000 0.968 175 F CB 1.248 40.247 39.000 -0.001 0.000 1.205 175 F HN 0.360 nan 8.300 nan 0.000 0.436 176 D N 4.144 124.598 120.400 0.091 0.000 2.339 176 D HA 0.265 4.903 4.640 -0.003 0.000 0.256 176 D C -0.582 175.640 176.300 -0.130 0.000 1.214 176 D CA -0.191 53.780 54.000 -0.048 0.000 0.877 176 D CB 1.549 42.340 40.800 -0.015 0.000 1.111 176 D HN 0.117 nan 8.370 nan 0.000 0.478 177 L N 2.267 123.316 121.223 -0.290 0.000 2.331 177 L HA 0.338 4.676 4.340 -0.003 0.000 0.275 177 L C -0.627 175.948 176.870 -0.492 0.000 1.022 177 L CA -1.087 53.629 54.840 -0.207 0.000 0.812 177 L CB 1.051 43.056 42.059 -0.090 0.000 1.257 177 L HN 0.355 nan 8.230 nan 0.000 0.435 178 Y N 2.993 123.360 120.300 0.111 0.000 2.511 178 Y HA 0.454 5.004 4.550 0.000 0.000 0.356 178 Y C -0.087 175.891 175.900 0.131 0.000 1.002 178 Y CA -0.421 57.750 58.100 0.117 0.000 1.127 178 Y CB 0.381 38.896 38.460 0.092 0.000 1.137 178 Y HN 0.306 nan 8.280 nan 0.000 0.652 179 I N 4.111 124.811 120.570 0.215 0.000 2.352 179 I HA 0.268 4.436 4.170 -0.003 0.000 0.290 179 I C -2.257 174.079 176.117 0.365 0.000 1.036 179 I CA -2.024 59.410 61.300 0.224 0.000 1.336 179 I CB 0.899 38.904 38.000 0.008 0.000 1.407 179 I HN 0.150 nan 8.210 nan 0.000 0.497 180 P HA 0.184 nan 4.420 nan 0.000 0.271 180 P C -0.888 176.584 177.300 0.288 0.000 1.218 180 P CA -0.314 62.959 63.100 0.289 0.000 0.780 180 P CB 0.636 32.512 31.700 0.293 0.000 0.901 181 K N 0.839 121.321 120.400 0.138 0.000 2.156 181 K HA 0.636 4.954 4.320 -0.003 0.000 0.250 181 K C 0.661 177.263 176.600 0.002 0.000 0.955 181 K CA -0.774 55.511 56.287 -0.005 0.000 0.855 181 K CB 1.398 33.813 32.500 -0.142 0.000 1.101 181 K HN 0.536 nan 8.250 nan 0.000 0.434 182 G N 0.773 109.552 108.800 -0.034 0.000 2.537 182 G HA2 0.194 4.152 3.960 -0.003 0.000 0.297 182 G HA3 0.194 4.152 3.960 -0.003 0.000 0.297 182 G C -1.622 173.256 174.900 -0.037 0.000 1.310 182 G CA -1.096 43.987 45.100 -0.027 0.000 1.027 182 G HN 0.373 nan 8.290 nan 0.000 0.505 183 P HA -0.062 nan 4.420 nan 0.000 0.221 183 P C 0.880 178.158 177.300 -0.037 0.000 1.150 183 P CA 1.291 64.374 63.100 -0.027 0.000 0.800 183 P CB 0.092 31.781 31.700 -0.018 0.000 0.787 184 D N -0.645 119.731 120.400 -0.041 0.000 2.378 184 D HA -0.004 4.634 4.640 -0.003 0.000 0.227 184 D C 1.481 177.743 176.300 -0.063 0.000 1.012 184 D CA 0.943 54.916 54.000 -0.045 0.000 0.905 184 D CB -1.076 39.700 40.800 -0.039 0.000 0.895 184 D HN 0.291 nan 8.370 nan 0.000 0.532 185 G N -0.091 108.660 108.800 -0.081 0.000 2.157 185 G HA2 -0.288 3.670 3.960 -0.003 0.000 0.248 185 G HA3 -0.288 3.670 3.960 -0.003 0.000 0.248 185 G C 0.085 174.872 174.900 -0.188 0.000 0.979 185 G CA 0.193 45.220 45.100 -0.122 0.000 0.650 185 G HN 0.489 nan 8.290 nan 0.000 0.529 186 K N -0.333 119.976 120.400 -0.152 0.000 2.123 186 K HA 0.544 4.862 4.320 -0.003 0.000 0.259 186 K C -0.197 176.312 176.600 -0.152 0.000 0.960 186 K CA -0.958 55.235 56.287 -0.156 0.000 0.872 186 K CB 1.020 33.482 32.500 -0.064 0.000 1.079 186 K HN 0.098 nan 8.250 nan 0.000 0.440 187 Y N 1.899 122.203 120.300 0.006 0.000 2.610 187 Y HA -0.039 4.509 4.550 -0.004 0.000 0.332 187 Y C 0.858 176.732 175.900 -0.044 0.000 1.201 187 Y CA 0.424 58.532 58.100 0.015 0.000 1.465 187 Y CB 0.321 38.814 38.460 0.055 0.000 1.283 187 Y HN 0.191 nan 8.280 nan 0.000 0.563 188 K N 2.395 122.854 120.400 0.100 0.000 2.218 188 K HA 0.126 4.444 4.320 -0.003 0.000 0.276 188 K C -0.893 175.548 176.600 -0.265 0.000 1.022 188 K CA -0.482 55.693 56.287 -0.186 0.000 0.946 188 K CB 0.721 32.992 32.500 -0.382 0.000 1.000 188 K HN 0.615 nan 8.250 nan 0.000 0.468 189 D N 1.562 121.752 120.400 -0.352 0.000 2.278 189 D HA 0.251 4.889 4.640 -0.003 0.000 0.245 189 D C -1.504 174.572 176.300 -0.374 0.000 1.052 189 D CA -0.392 53.470 54.000 -0.230 0.000 0.834 189 D CB 0.629 41.374 40.800 -0.093 0.000 1.194 189 D HN 0.222 nan 8.370 nan 0.000 0.481 190 Y N 1.555 121.881 120.300 0.043 0.000 2.429 190 Y HA 0.516 5.066 4.550 0.000 0.000 0.342 190 Y C 1.130 177.054 175.900 0.040 0.000 1.004 190 Y CA -0.968 57.160 58.100 0.046 0.000 1.075 190 Y CB 2.231 40.729 38.460 0.063 0.000 1.214 190 Y HN 0.519 nan 8.280 nan 0.000 0.455 191 A N 1.177 124.111 122.820 0.190 0.000 1.968 191 A HA 0.046 4.364 4.320 -0.003 0.000 0.217 191 A C 0.950 178.604 177.584 0.116 0.000 1.169 191 A CA 1.744 53.851 52.037 0.117 0.000 0.638 191 A CB -0.498 18.555 19.000 0.089 0.000 0.812 191 A HN 0.715 nan 8.150 nan 0.000 0.446 192 T N -5.146 109.494 114.554 0.144 0.000 2.896 192 T HA 0.478 4.826 4.350 -0.003 0.000 0.297 192 T C 0.631 175.408 174.700 0.128 0.000 1.108 192 T CA -0.168 61.999 62.100 0.112 0.000 1.004 192 T CB 1.009 69.931 68.868 0.089 0.000 1.159 192 T HN 0.159 nan 8.240 nan 0.000 0.499 193 L N 2.177 123.471 121.223 0.118 0.000 1.971 193 L HA 0.110 4.448 4.340 -0.003 0.000 0.215 193 L C 2.823 179.854 176.870 0.269 0.000 1.072 193 L CA 2.841 57.782 54.840 0.168 0.000 0.758 193 L CB -1.416 40.708 42.059 0.108 0.000 0.889 193 L HN 0.968 nan 8.230 nan 0.000 0.433 194 A N -1.060 121.891 122.820 0.218 0.000 1.972 194 A HA -0.232 4.086 4.320 -0.003 0.000 0.219 194 A C 2.120 179.715 177.584 0.019 0.000 1.169 194 A CA 1.763 53.893 52.037 0.155 0.000 0.635 194 A CB -0.707 18.350 19.000 0.096 0.000 0.810 194 A HN 0.657 nan 8.150 nan 0.000 0.446 195 E N 0.240 120.452 120.200 0.020 0.000 2.338 195 E HA -0.115 4.233 4.350 -0.003 0.000 0.197 195 E C 2.004 178.423 176.600 -0.302 0.000 1.007 195 E CA 1.022 57.406 56.400 -0.027 0.000 0.849 195 E CB -0.112 29.650 29.700 0.103 0.000 0.774 195 E HN 0.821 nan 8.360 nan 0.000 0.506 196 S N -0.500 114.925 115.700 -0.458 0.000 2.527 196 S HA -0.101 4.367 4.470 -0.003 0.000 0.222 196 S C 1.764 176.026 174.600 -0.562 0.000 0.985 196 S CA -0.101 57.485 58.200 -1.023 0.000 0.921 196 S CB -0.203 62.676 63.200 -0.535 0.000 0.772 196 S HN 0.373 nan 8.310 nan 0.000 0.529 197 Y N 2.962 122.945 120.300 -0.527 0.000 2.089 197 Y HA 0.075 4.627 4.550 0.003 0.000 0.282 197 Y C 2.477 178.087 175.900 -0.483 0.000 1.139 197 Y CA 1.512 59.167 58.100 -0.743 0.000 1.123 197 Y CB -1.114 36.713 38.460 -1.056 0.000 0.980 197 Y HN 0.263 nan 8.280 nan 0.000 0.493 198 G N -0.115 108.422 108.800 -0.438 0.000 2.446 198 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.217 198 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.217 198 G C 1.289 175.980 174.900 -0.347 0.000 1.168 198 G CA 1.313 46.188 45.100 -0.375 0.000 0.771 198 G HN 0.441 nan 8.290 nan 0.000 0.551 199 D N -0.076 120.185 120.400 -0.232 0.000 2.183 199 D HA -0.029 4.609 4.640 -0.003 0.000 0.203 199 D C 2.693 178.917 176.300 -0.127 0.000 0.969 199 D CA 1.191 55.132 54.000 -0.097 0.000 0.842 199 D CB -0.432 40.420 40.800 0.087 0.000 0.957 199 D HN 0.230 nan 8.370 nan 0.000 0.484 200 T N 0.821 115.229 114.554 -0.243 0.000 2.777 200 T HA -0.105 4.243 4.350 -0.003 0.000 0.266 200 T C 2.308 176.863 174.700 -0.243 0.000 1.040 200 T CA 1.501 63.505 62.100 -0.160 0.000 1.141 200 T CB -0.269 68.525 68.868 -0.123 0.000 0.868 200 T HN 0.159 nan 8.240 nan 0.000 0.444 201 V N 0.617 120.216 119.914 -0.525 0.000 2.490 201 V HA -0.217 3.901 4.120 -0.003 0.000 0.250 201 V C 2.274 178.222 176.094 -0.243 0.000 1.061 201 V CA 1.489 63.525 62.300 -0.442 0.000 1.064 201 V CB -1.042 30.403 31.823 -0.631 0.000 0.670 201 V HN 0.402 nan 8.190 nan 0.000 0.461 202 Q N 0.217 119.899 119.800 -0.197 0.000 2.077 202 Q HA -0.159 4.179 4.340 -0.003 0.000 0.206 202 Q C 2.464 178.435 176.000 -0.048 0.000 0.989 202 Q CA 2.545 58.289 55.803 -0.099 0.000 0.853 202 Q CB -0.367 28.332 28.738 -0.064 0.000 0.907 202 Q HN 0.692 nan 8.270 nan 0.000 0.418 203 V N 0.684 120.592 119.914 -0.011 0.000 2.358 203 V HA -0.278 3.840 4.120 -0.003 0.000 0.246 203 V C 2.234 178.358 176.094 0.050 0.000 1.047 203 V CA 1.607 63.958 62.300 0.085 0.000 1.035 203 V CB -0.514 31.426 31.823 0.195 0.000 0.658 203 V HN 0.389 nan 8.190 nan 0.000 0.452 204 M N -0.441 119.079 119.600 -0.133 0.000 2.082 204 M HA -0.241 4.236 4.480 -0.003 0.000 0.258 204 M C 2.402 178.547 176.300 -0.258 0.000 1.069 204 M CA 1.997 57.014 55.300 -0.471 0.000 1.102 204 M CB -0.549 31.786 32.600 -0.442 0.000 1.336 204 M HN 0.186 nan 8.290 nan 0.000 0.404 205 R N -0.280 120.136 120.500 -0.139 0.000 2.193 205 R HA -0.110 4.228 4.340 -0.003 0.000 0.229 205 R C 2.190 178.471 176.300 -0.032 0.000 1.110 205 R CA 1.762 57.814 56.100 -0.079 0.000 0.988 205 R CB -0.755 29.508 30.300 -0.063 0.000 0.871 205 R HN 0.564 nan 8.270 nan 0.000 0.458 206 T N -1.559 112.995 114.554 -0.001 0.000 3.085 206 T HA 0.040 4.388 4.350 -0.003 0.000 0.263 206 T C 1.151 175.891 174.700 0.066 0.000 1.127 206 T CA 0.340 62.462 62.100 0.038 0.000 1.103 206 T CB -0.178 68.728 68.868 0.064 0.000 0.921 206 T HN 0.308 nan 8.240 nan 0.000 0.510 207 L N 0.135 121.399 121.223 0.069 0.000 4.232 207 L HA -0.142 4.196 4.340 -0.003 0.000 0.415 207 L C -0.440 176.565 176.870 0.225 0.000 1.168 207 L CA 0.625 55.538 54.840 0.122 0.000 0.966 207 L CB -2.842 39.259 42.059 0.070 0.000 2.052 207 L HN 0.378 nan 8.230 nan 0.000 0.887 208 T N 0.017 114.733 114.554 0.271 0.000 2.864 208 T HA 0.488 4.836 4.350 -0.003 0.000 0.310 208 T C -2.262 172.545 174.700 0.180 0.000 1.040 208 T CA -1.168 61.043 62.100 0.185 0.000 0.977 208 T CB 1.785 70.717 68.868 0.106 0.000 0.976 208 T HN -0.145 nan 8.240 nan 0.000 0.459 209 P HA 0.132 nan 4.420 nan 0.000 0.271 209 P C 0.894 178.097 177.300 -0.162 0.000 1.216 209 P CA -0.279 62.584 63.100 -0.395 0.000 0.776 209 P CB 0.677 32.140 31.700 -0.395 0.000 0.881 210 S N 1.311 116.937 115.700 -0.123 0.000 2.414 210 S HA -0.047 4.421 4.470 -0.003 0.000 0.227 210 S C 0.249 174.676 174.600 -0.288 0.000 1.022 210 S CA 0.872 59.046 58.200 -0.043 0.000 0.958 210 S CB -0.692 62.620 63.200 0.186 0.000 0.797 210 S HN 0.565 nan 8.310 nan 0.000 0.493 211 H N -0.837 118.132 119.070 -0.167 0.000 3.012 211 H HA 0.687 5.241 4.556 -0.004 0.000 0.367 211 H C -1.364 173.867 175.328 -0.162 0.000 1.211 211 H CA -0.750 55.207 56.048 -0.152 0.000 1.139 211 H CB 1.461 31.121 29.762 -0.169 0.000 1.838 211 H HN 0.125 nan 8.280 nan 0.000 0.550 212 I N 2.476 123.039 120.570 -0.012 0.000 2.500 212 I HA 0.417 4.585 4.170 -0.003 0.000 0.286 212 I C -0.857 175.233 176.117 -0.045 0.000 1.063 212 I CA -1.014 60.267 61.300 -0.033 0.000 1.062 212 I CB 1.649 39.607 38.000 -0.070 0.000 1.223 212 I HN 0.362 nan 8.210 nan 0.000 0.435 213 V N 2.182 122.123 119.914 0.045 0.000 2.823 213 V HA 0.611 4.729 4.120 -0.003 0.000 0.312 213 V C -0.841 175.408 176.094 0.257 0.000 1.072 213 V CA -0.709 61.611 62.300 0.033 0.000 0.937 213 V CB 2.163 33.998 31.823 0.020 0.000 1.013 213 V HN 0.343 nan 8.190 nan 0.000 0.430 214 F N 3.242 123.206 119.950 0.024 0.000 2.420 214 F HA 0.515 5.039 4.527 -0.004 0.000 0.352 214 F C 1.155 176.983 175.800 0.047 0.000 1.108 214 F CA -0.553 57.468 58.000 0.034 0.000 1.162 214 F CB 0.139 39.135 39.000 -0.006 0.000 1.118 214 F HN 0.854 nan 8.300 nan 0.000 0.510 215 N N 1.691 120.564 118.700 0.289 0.000 2.725 215 N HA -0.191 4.547 4.740 -0.003 0.000 0.249 215 N C 0.968 176.488 175.510 0.015 0.000 1.103 215 N CA 1.345 54.474 53.050 0.133 0.000 0.707 215 N CB -1.291 37.249 38.487 0.087 0.000 1.043 215 N HN 1.067 nan 8.380 nan 0.000 0.553 216 G N -1.511 107.269 108.800 -0.033 0.000 2.195 216 G HA2 -0.301 3.657 3.960 -0.003 0.000 0.224 216 G HA3 -0.301 3.657 3.960 -0.003 0.000 0.224 216 G C -0.125 174.707 174.900 -0.114 0.000 0.990 216 G CA 0.684 45.682 45.100 -0.169 0.000 0.639 216 G HN 0.936 nan 8.290 nan 0.000 0.514 217 K N -1.166 119.202 120.400 -0.053 0.000 2.625 217 K HA 0.643 4.960 4.320 -0.003 0.000 0.284 217 K C -0.482 176.088 176.600 -0.049 0.000 0.984 217 K CA -0.919 55.327 56.287 -0.067 0.000 0.865 217 K CB 1.385 33.841 32.500 -0.074 0.000 1.468 217 K HN 0.389 nan 8.250 nan 0.000 0.407 218 V N 1.806 121.685 119.914 -0.057 0.000 2.617 218 V HA 0.182 4.300 4.120 -0.003 0.000 0.304 218 V C 1.504 177.560 176.094 -0.062 0.000 1.040 218 V CA 1.787 64.050 62.300 -0.061 0.000 1.149 218 V CB 0.073 31.879 31.823 -0.027 0.000 0.914 218 V HN 1.094 nan 8.190 nan 0.000 0.487 219 G N 3.932 112.677 108.800 -0.092 0.000 2.155 219 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.257 219 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.257 219 G C 1.011 175.872 174.900 -0.065 0.000 0.983 219 G CA 0.543 45.586 45.100 -0.094 0.000 0.676 219 G HN 1.432 nan 8.290 nan 0.000 0.528 220 A N -0.941 121.858 122.820 -0.035 0.000 1.948 220 A HA 0.214 4.532 4.320 -0.003 0.000 0.220 220 A C 1.741 179.323 177.584 -0.004 0.000 1.177 220 A CA 1.940 53.973 52.037 -0.007 0.000 0.636 220 A CB -0.097 18.916 19.000 0.022 0.000 0.815 220 A HN 0.920 nan 8.150 nan 0.000 0.449 221 L N 0.768 121.989 121.223 -0.003 0.000 3.094 221 L HA 0.247 4.585 4.340 -0.003 0.000 0.254 221 L C 0.643 177.469 176.870 -0.073 0.000 1.298 221 L CA 0.666 55.503 54.840 -0.005 0.000 1.050 221 L CB -0.492 41.614 42.059 0.078 0.000 1.420 221 L HN 0.507 nan 8.230 nan 0.000 0.548 222 T N -4.849 109.643 114.554 -0.104 0.000 2.887 222 T HA 0.804 5.152 4.350 -0.003 0.000 0.292 222 T C 0.715 175.417 174.700 0.004 0.000 1.087 222 T CA -0.131 61.880 62.100 -0.148 0.000 1.009 222 T CB 2.454 71.123 68.868 -0.332 0.000 1.203 222 T HN 0.335 nan 8.240 nan 0.000 0.518 223 G N 1.325 110.184 108.800 0.099 0.000 2.622 223 G HA2 -0.133 3.825 3.960 -0.003 0.000 0.307 223 G HA3 -0.133 3.825 3.960 -0.003 0.000 0.307 223 G C 1.325 176.264 174.900 0.065 0.000 1.226 223 G CA 1.249 46.401 45.100 0.088 0.000 0.997 223 G HN 1.902 nan 8.290 nan 0.000 0.551 224 A N -0.044 122.802 122.820 0.043 0.000 2.070 224 A HA 0.058 4.376 4.320 -0.003 0.000 0.220 224 A C 1.848 179.451 177.584 0.032 0.000 1.159 224 A CA 2.189 54.248 52.037 0.036 0.000 0.656 224 A CB -0.431 18.586 19.000 0.029 0.000 0.800 224 A HN 0.749 nan 8.150 nan 0.000 0.453 225 N N -0.438 118.276 118.700 0.024 0.000 2.238 225 N HA 0.411 5.149 4.740 -0.003 0.000 0.222 225 N C 0.185 175.694 175.510 -0.001 0.000 1.133 225 N CA 0.125 53.183 53.050 0.012 0.000 0.854 225 N CB 0.452 38.943 38.487 0.005 0.000 1.041 225 N HN 0.442 nan 8.380 nan 0.000 0.510 226 A N 0.900 123.733 122.820 0.021 0.000 2.520 226 A HA 0.151 4.469 4.320 -0.003 0.000 0.235 226 A C 0.493 178.051 177.584 -0.044 0.000 1.065 226 A CA -0.078 51.975 52.037 0.027 0.000 0.764 226 A CB 0.166 19.229 19.000 0.105 0.000 1.002 226 A HN 0.261 nan 8.150 nan 0.000 0.502 227 L N 1.068 122.210 121.223 -0.135 0.000 2.476 227 L HA 0.427 4.765 4.340 -0.003 0.000 0.264 227 L C 1.061 177.857 176.870 -0.123 0.000 1.224 227 L CA 0.140 54.772 54.840 -0.347 0.000 0.821 227 L CB 0.424 42.077 42.059 -0.676 0.000 1.101 227 L HN 0.924 nan 8.230 nan 0.000 0.488 228 T N -1.200 113.345 114.554 -0.016 0.000 2.903 228 T HA 0.869 5.217 4.350 -0.003 0.000 0.299 228 T C -0.699 174.046 174.700 0.075 0.000 1.093 228 T CA -0.473 61.652 62.100 0.041 0.000 1.002 228 T CB 2.310 71.220 68.868 0.070 0.000 1.127 228 T HN 0.910 nan 8.240 nan 0.000 0.488 229 A N 1.618 124.382 122.820 -0.093 0.000 2.536 229 A HA 0.865 5.183 4.320 -0.003 0.000 0.293 229 A C -1.643 175.839 177.584 -0.170 0.000 1.119 229 A CA -1.151 50.793 52.037 -0.155 0.000 0.654 229 A CB 1.332 20.070 19.000 -0.437 0.000 1.291 229 A HN 0.894 nan 8.150 nan 0.000 0.439 230 K N 0.089 120.430 120.400 -0.099 0.000 2.426 230 K HA 0.584 4.902 4.320 -0.003 0.000 0.251 230 K C -1.016 175.605 176.600 0.035 0.000 0.941 230 K CA -0.920 55.352 56.287 -0.026 0.000 0.808 230 K CB 2.395 34.907 32.500 0.021 0.000 1.265 230 K HN 0.451 nan 8.250 nan 0.000 0.432 231 V N 1.839 121.796 119.914 0.071 0.000 2.720 231 V HA -0.017 4.101 4.120 -0.003 0.000 0.307 231 V C 1.443 177.588 176.094 0.085 0.000 1.071 231 V CA 2.117 64.487 62.300 0.116 0.000 1.199 231 V CB 0.208 32.089 31.823 0.097 0.000 0.900 231 V HN 1.176 nan 8.190 nan 0.000 0.494 232 G N 3.366 112.213 108.800 0.078 0.000 2.241 232 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.244 232 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.244 232 G C 0.250 175.185 174.900 0.058 0.000 0.998 232 G CA 0.323 45.450 45.100 0.044 0.000 0.621 232 G HN 0.799 nan 8.290 nan 0.000 0.519 233 E N 1.325 121.588 120.200 0.106 0.000 2.338 233 E HA 0.513 4.861 4.350 -0.003 0.000 0.272 233 E C -0.292 176.394 176.600 0.143 0.000 1.029 233 E CA 0.048 56.522 56.400 0.124 0.000 0.872 233 E CB 0.451 30.234 29.700 0.138 0.000 1.015 233 E HN 0.132 nan 8.360 nan 0.000 0.417 234 T N 3.830 118.450 114.554 0.111 0.000 2.749 234 T HA 0.347 4.695 4.350 -0.003 0.000 0.287 234 T C -0.543 174.246 174.700 0.149 0.000 0.970 234 T CA -0.728 61.431 62.100 0.097 0.000 0.980 234 T CB 0.859 69.791 68.868 0.106 0.000 0.924 234 T HN 0.380 nan 8.240 nan 0.000 0.456 235 V N 2.446 122.453 119.914 0.155 0.000 2.581 235 V HA 0.790 4.908 4.120 -0.003 0.000 0.303 235 V C -0.562 175.569 176.094 0.062 0.000 1.041 235 V CA -1.259 61.128 62.300 0.145 0.000 0.907 235 V CB 1.520 33.517 31.823 0.289 0.000 0.994 235 V HN 0.679 nan 8.190 nan 0.000 0.442 236 L N 5.338 126.498 121.223 -0.105 0.000 2.264 236 L HA 0.603 4.941 4.340 -0.003 0.000 0.289 236 L C -0.621 176.187 176.870 -0.103 0.000 1.044 236 L CA -0.119 54.586 54.840 -0.226 0.000 0.807 236 L CB 0.877 42.463 42.059 -0.789 0.000 1.192 236 L HN 0.746 nan 8.230 nan 0.000 0.425 237 L N 7.106 128.329 121.223 0.001 0.000 2.277 237 L HA 0.464 4.802 4.340 -0.003 0.000 0.284 237 L C -0.420 176.505 176.870 0.092 0.000 1.028 237 L CA -0.344 54.513 54.840 0.027 0.000 0.835 237 L CB 0.969 43.012 42.059 -0.026 0.000 1.215 237 L HN 0.557 nan 8.230 nan 0.000 0.425 238 I N 2.458 123.052 120.570 0.040 0.000 2.371 238 I HA 0.190 4.358 4.170 -0.003 0.000 0.290 238 I C -0.185 175.981 176.117 0.082 0.000 1.028 238 I CA -0.162 61.173 61.300 0.059 0.000 1.345 238 I CB 0.740 38.734 38.000 -0.010 0.000 1.407 238 I HN 0.545 nan 8.210 nan 0.000 0.501 239 H N 4.583 123.682 119.070 0.049 0.000 2.727 239 H HA 0.430 4.984 4.556 -0.004 0.000 0.330 239 H C -0.683 174.609 175.328 -0.060 0.000 0.986 239 H CA -0.502 55.553 56.048 0.011 0.000 1.251 239 H CB 1.159 30.990 29.762 0.115 0.000 1.493 239 H HN 0.666 nan 8.280 nan 0.000 0.515 240 S N 4.545 120.216 115.700 -0.049 0.000 2.501 240 S HA 0.434 4.902 4.470 -0.003 0.000 0.301 240 S C -0.657 173.862 174.600 -0.136 0.000 1.096 240 S CA -0.969 57.173 58.200 -0.097 0.000 1.063 240 S CB 2.254 65.339 63.200 -0.192 0.000 1.042 240 S HN 0.634 nan 8.310 nan 0.000 0.494 241 Q N 0.882 120.593 119.800 -0.148 0.000 2.483 241 Q HA 0.479 4.816 4.340 -0.003 0.000 0.245 241 Q C 0.015 175.896 176.000 -0.199 0.000 0.902 241 Q CA -0.408 55.273 55.803 -0.203 0.000 0.767 241 Q CB 1.579 30.244 28.738 -0.122 0.000 1.341 241 Q HN 0.952 nan 8.270 nan 0.000 0.453 242 A N 3.137 125.798 122.820 -0.266 0.000 2.167 242 A HA -0.024 4.294 4.320 -0.003 0.000 0.214 242 A C 1.204 178.688 177.584 -0.166 0.000 1.151 242 A CA 1.486 53.390 52.037 -0.221 0.000 0.735 242 A CB 0.169 19.009 19.000 -0.265 0.000 0.802 242 A HN 0.619 nan 8.150 nan 0.000 0.467 243 N N -1.831 116.797 118.700 -0.121 0.000 2.218 243 N HA 0.143 4.881 4.740 -0.003 0.000 0.224 243 N C 0.189 175.692 175.510 -0.013 0.000 1.248 243 N CA 0.033 53.053 53.050 -0.050 0.000 0.875 243 N CB 0.547 39.039 38.487 0.007 0.000 1.165 243 N HN 0.345 nan 8.380 nan 0.000 0.485 244 R N 0.067 120.547 120.500 -0.032 0.000 2.707 244 R HA 0.265 4.603 4.340 -0.003 0.000 0.272 244 R C -1.549 174.705 176.300 -0.076 0.000 1.011 244 R CA -0.633 55.461 56.100 -0.011 0.000 0.893 244 R CB 0.972 31.297 30.300 0.043 0.000 1.233 244 R HN 0.003 nan 8.270 nan 0.000 0.464 245 D N 1.137 121.489 120.400 -0.080 0.000 2.399 245 D HA 0.154 4.792 4.640 -0.003 0.000 0.241 245 D C -0.210 175.974 176.300 -0.195 0.000 1.133 245 D CA 0.641 54.500 54.000 -0.235 0.000 0.890 245 D CB 1.672 42.409 40.800 -0.105 0.000 1.201 245 D HN 0.426 nan 8.370 nan 0.000 0.432 246 T N -0.383 113.967 114.554 -0.341 0.000 2.841 246 T HA 0.573 4.921 4.350 -0.003 0.000 0.296 246 T C -1.374 173.167 174.700 -0.265 0.000 1.166 246 T CA -0.997 60.969 62.100 -0.223 0.000 1.007 246 T CB 1.084 69.849 68.868 -0.172 0.000 1.253 246 T HN 0.504 nan 8.240 nan 0.000 0.511 247 R N 1.944 122.337 120.500 -0.179 0.000 2.629 247 R HA 0.412 4.750 4.340 -0.003 0.000 0.275 247 R C -3.166 172.908 176.300 -0.376 0.000 1.719 247 R CA -1.812 54.204 56.100 -0.140 0.000 1.472 247 R CB 0.700 31.044 30.300 0.074 0.000 1.237 247 R HN 0.314 nan 8.270 nan 0.000 0.589 248 P HA 0.016 nan 4.420 nan 0.000 0.269 248 P C -1.038 175.582 177.300 -1.133 0.000 1.209 248 P CA 0.203 62.689 63.100 -1.023 0.000 0.776 248 P CB 0.453 31.411 31.700 -1.235 0.000 0.876 249 H N 1.383 119.944 119.070 -0.848 0.000 3.029 249 H HA 0.562 5.116 4.556 -0.004 0.000 0.358 249 H C -1.895 173.333 175.328 -0.167 0.000 1.129 249 H CA -0.908 54.842 56.048 -0.497 0.000 1.230 249 H CB 0.839 30.521 29.762 -0.133 0.000 1.827 249 H HN 0.186 nan 8.280 nan 0.000 0.530 250 L N 6.352 127.318 121.223 -0.428 0.000 2.277 250 L HA 0.436 4.774 4.340 -0.003 0.000 0.284 250 L C -1.001 175.716 176.870 -0.255 0.000 1.028 250 L CA -0.303 54.494 54.840 -0.072 0.000 0.835 250 L CB 0.284 42.350 42.059 0.013 0.000 1.215 250 L HN 0.638 nan 8.230 nan 0.000 0.425 251 I N 6.438 127.095 120.570 0.144 0.000 2.587 251 I HA 0.236 4.404 4.170 -0.003 0.000 0.284 251 I C 1.426 177.642 176.117 0.165 0.000 1.134 251 I CA 0.811 62.263 61.300 0.253 0.000 1.410 251 I CB 0.171 38.353 38.000 0.305 0.000 1.392 251 I HN 0.933 nan 8.210 nan 0.000 0.545 252 G N 4.218 113.065 108.800 0.078 0.000 2.176 252 G HA2 -0.175 3.783 3.960 -0.003 0.000 0.253 252 G HA3 -0.175 3.783 3.960 -0.003 0.000 0.253 252 G C 0.328 175.311 174.900 0.138 0.000 0.979 252 G CA -0.102 45.025 45.100 0.045 0.000 0.641 252 G HN 0.979 nan 8.290 nan 0.000 0.530 253 G N -1.528 107.243 108.800 -0.048 0.000 3.251 253 G HA2 0.784 4.742 3.960 -0.003 0.000 0.248 253 G HA3 0.784 4.742 3.960 -0.003 0.000 0.248 253 G C -0.912 173.450 174.900 -0.896 0.000 1.320 253 G CA -0.293 44.563 45.100 -0.407 0.000 0.982 253 G HN 0.616 nan 8.290 nan 0.000 0.575 254 H N -2.612 116.011 119.070 -0.746 0.000 2.990 254 H HA 0.534 5.088 4.556 -0.003 0.000 0.336 254 H C 0.019 175.164 175.328 -0.305 0.000 1.306 254 H CA -0.156 55.715 56.048 -0.295 0.000 1.118 254 H CB 1.728 31.423 29.762 -0.112 0.000 1.856 254 H HN 0.796 nan 8.280 nan 0.000 0.538 255 G N 0.342 109.124 108.800 -0.030 0.000 2.393 255 G HA2 0.118 4.076 3.960 -0.003 0.000 0.311 255 G HA3 0.118 4.076 3.960 -0.003 0.000 0.311 255 G C -0.134 174.610 174.900 -0.260 0.000 1.067 255 G CA -0.338 44.512 45.100 -0.416 0.000 1.000 255 G HN 0.595 nan 8.290 nan 0.000 0.422 256 D N 2.068 122.384 120.400 -0.140 0.000 2.097 256 D HA -0.046 4.592 4.640 -0.003 0.000 0.195 256 D C -0.017 175.825 176.300 -0.764 0.000 0.989 256 D CA 1.212 54.998 54.000 -0.357 0.000 0.827 256 D CB 0.220 40.889 40.800 -0.217 0.000 0.966 256 D HN 0.577 nan 8.370 nan 0.000 0.456 257 W N -0.192 120.973 121.300 -0.225 0.000 2.830 257 W HA 0.496 5.154 4.660 -0.004 0.000 0.335 257 W C -1.164 175.035 176.519 -0.533 0.000 1.043 257 W CA -0.740 56.360 57.345 -0.408 0.000 1.239 257 W CB 1.668 30.894 29.460 -0.390 0.000 1.378 257 W HN -0.454 nan 8.180 nan 0.000 0.456 258 V N 2.784 122.442 119.914 -0.425 0.000 2.638 258 V HA 0.407 4.525 4.120 -0.003 0.000 0.306 258 V C -0.848 175.025 176.094 -0.367 0.000 1.052 258 V CA -0.957 61.094 62.300 -0.414 0.000 0.885 258 V CB 1.940 33.388 31.823 -0.624 0.000 0.999 258 V HN 0.546 nan 8.190 nan 0.000 0.424 259 W N 4.098 125.392 121.300 -0.011 0.000 2.296 259 W HA 0.307 4.965 4.660 -0.004 0.000 0.333 259 W C 1.191 177.704 176.519 -0.011 0.000 0.931 259 W CA -0.375 56.985 57.345 0.025 0.000 1.538 259 W CB 1.055 30.561 29.460 0.076 0.000 1.417 259 W HN 0.970 nan 8.180 nan 0.000 0.380 260 E N -0.095 120.199 120.200 0.157 0.000 2.150 260 E HA -0.171 4.177 4.350 -0.003 0.000 0.193 260 E C 1.567 178.251 176.600 0.140 0.000 0.985 260 E CA 1.787 58.299 56.400 0.187 0.000 0.814 260 E CB -0.164 29.686 29.700 0.251 0.000 0.752 260 E HN 0.185 nan 8.360 nan 0.000 0.466 261 T N -2.949 111.671 114.554 0.110 0.000 3.148 261 T HA 0.292 4.640 4.350 -0.003 0.000 0.253 261 T C 1.505 176.168 174.700 -0.061 0.000 1.134 261 T CA 0.190 62.312 62.100 0.038 0.000 1.051 261 T CB 0.254 69.149 68.868 0.046 0.000 0.959 261 T HN 0.454 nan 8.240 nan 0.000 0.525 262 G N 1.763 110.540 108.800 -0.038 0.000 2.176 262 G HA2 -0.208 3.750 3.960 -0.003 0.000 0.252 262 G HA3 -0.208 3.750 3.960 -0.003 0.000 0.252 262 G C -0.228 174.296 174.900 -0.626 0.000 1.024 262 G CA -0.166 44.776 45.100 -0.263 0.000 0.755 262 G HN 0.546 nan 8.290 nan 0.000 0.507 263 K N -0.120 120.044 120.400 -0.395 0.000 2.483 263 K HA 0.519 4.837 4.320 -0.003 0.000 0.256 263 K C 0.408 176.856 176.600 -0.253 0.000 0.961 263 K CA -1.205 54.806 56.287 -0.459 0.000 0.873 263 K CB 0.817 33.178 32.500 -0.230 0.000 1.107 263 K HN -0.018 nan 8.250 nan 0.000 0.432 264 F N 0.832 120.625 119.950 -0.263 0.000 2.502 264 F HA -0.035 4.490 4.527 -0.002 0.000 0.298 264 F C 1.956 177.732 175.800 -0.040 0.000 1.111 264 F CA 0.391 58.159 58.000 -0.386 0.000 1.445 264 F CB -0.606 38.101 39.000 -0.489 0.000 1.081 264 F HN 0.626 nan 8.300 nan 0.000 0.558 265 A N -0.694 122.221 122.820 0.159 0.000 2.168 265 A HA -0.033 4.285 4.320 -0.003 0.000 0.215 265 A C 1.030 178.718 177.584 0.173 0.000 1.152 265 A CA 0.342 52.468 52.037 0.149 0.000 0.716 265 A CB -0.641 18.420 19.000 0.102 0.000 0.794 265 A HN 0.166 nan 8.150 nan 0.000 0.465 266 N N 1.164 120.003 118.700 0.232 0.000 2.498 266 N HA 0.326 5.064 4.740 -0.003 0.000 0.287 266 N C -3.000 172.694 175.510 0.306 0.000 1.097 266 N CA -1.489 51.696 53.050 0.226 0.000 0.973 266 N CB 0.722 39.331 38.487 0.203 0.000 1.153 266 N HN 0.093 nan 8.380 nan 0.000 0.472 267 P HA 0.136 nan 4.420 nan 0.000 0.268 267 P C -2.454 174.803 177.300 -0.071 0.000 1.204 267 P CA -0.740 62.407 63.100 0.078 0.000 0.768 267 P CB -0.085 31.635 31.700 0.034 0.000 0.842 268 P HA 0.175 nan 4.420 nan 0.000 0.276 268 P C -0.388 176.792 177.300 -0.199 0.000 1.252 268 P CA -0.206 62.459 63.100 -0.724 0.000 0.802 268 P CB 0.993 31.819 31.700 -1.457 0.000 1.035 269 Q N 0.578 120.261 119.800 -0.195 0.000 2.227 269 Q HA 0.329 4.667 4.340 -0.003 0.000 0.245 269 Q C 0.405 176.307 176.000 -0.164 0.000 0.926 269 Q CA -0.546 55.200 55.803 -0.095 0.000 0.895 269 Q CB 1.443 30.127 28.738 -0.090 0.000 1.230 269 Q HN 0.470 nan 8.270 nan 0.000 0.450 270 R N 0.344 120.688 120.500 -0.260 0.000 2.787 270 R HA 0.404 4.742 4.340 -0.003 0.000 0.271 270 R C -0.726 175.345 176.300 -0.381 0.000 0.993 270 R CA -0.649 55.099 56.100 -0.586 0.000 0.993 270 R CB 1.014 30.680 30.300 -1.057 0.000 1.155 270 R HN 0.521 nan 8.270 nan 0.000 0.486 271 D N 0.034 120.193 120.400 -0.401 0.000 3.041 271 D HA -0.141 4.497 4.640 -0.003 0.000 0.220 271 D C -0.314 175.938 176.300 -0.080 0.000 1.157 271 D CA 0.866 54.706 54.000 -0.265 0.000 0.876 271 D CB -1.039 39.604 40.800 -0.262 0.000 1.107 271 D HN 0.475 nan 8.370 nan 0.000 0.422 272 L N 1.121 122.318 121.223 -0.043 0.000 2.485 272 L HA 0.024 4.362 4.340 -0.003 0.000 0.275 272 L C 2.242 179.291 176.870 0.299 0.000 1.207 272 L CA 0.368 55.283 54.840 0.125 0.000 0.855 272 L CB 0.449 42.599 42.059 0.152 0.000 1.114 272 L HN 0.134 nan 8.230 nan 0.000 0.485 273 E N 0.828 121.202 120.200 0.291 0.000 2.060 273 E HA 0.013 4.361 4.350 -0.003 0.000 0.189 273 E C -0.139 176.670 176.600 0.348 0.000 0.974 273 E CA 0.534 57.106 56.400 0.288 0.000 0.808 273 E CB 0.222 30.057 29.700 0.224 0.000 0.768 273 E HN 0.597 nan 8.360 nan 0.000 0.453 274 T N 0.805 115.541 114.554 0.304 0.000 2.916 274 T HA 0.436 4.784 4.350 -0.003 0.000 0.298 274 T C -1.395 173.489 174.700 0.306 0.000 1.031 274 T CA -0.886 61.303 62.100 0.150 0.000 0.993 274 T CB 1.098 69.970 68.868 0.006 0.000 1.045 274 T HN 0.385 nan 8.240 nan 0.000 0.454 275 W N 1.554 122.904 121.300 0.082 0.000 3.075 275 W HA 0.881 5.539 4.660 -0.004 0.000 0.334 275 W C -1.442 175.176 176.519 0.166 0.000 1.288 275 W CA -1.407 55.998 57.345 0.099 0.000 1.095 275 W CB 0.704 30.210 29.460 0.076 0.000 1.564 275 W HN 0.495 nan 8.180 nan 0.000 0.629 276 F N 2.479 122.551 119.950 0.204 0.000 2.579 276 F HA 0.495 5.020 4.527 -0.003 0.000 0.325 276 F C -1.133 174.710 175.800 0.072 0.000 1.162 276 F CA -1.742 56.290 58.000 0.053 0.000 0.946 276 F CB 0.898 39.926 39.000 0.047 0.000 1.211 276 F HN 0.138 nan 8.300 nan 0.000 0.447 277 I N 6.164 126.455 120.570 -0.463 0.000 2.312 277 I HA 0.359 4.527 4.170 -0.003 0.000 0.290 277 I C 0.186 175.898 176.117 -0.674 0.000 1.008 277 I CA -0.596 60.471 61.300 -0.388 0.000 1.226 277 I CB 1.171 39.025 38.000 -0.244 0.000 1.371 277 I HN 0.547 nan 8.210 nan 0.000 0.468 278 R N 3.374 123.601 120.500 -0.455 0.000 2.491 278 R HA 0.305 4.643 4.340 -0.003 0.000 0.283 278 R C 0.840 177.018 176.300 -0.204 0.000 1.072 278 R CA -0.163 55.732 56.100 -0.341 0.000 1.048 278 R CB 0.428 30.685 30.300 -0.072 0.000 0.983 278 R HN 0.830 nan 8.270 nan 0.000 0.450 279 G N 0.856 109.561 108.800 -0.159 0.000 2.224 279 G HA2 0.268 4.226 3.960 -0.003 0.000 0.239 279 G HA3 0.268 4.226 3.960 -0.003 0.000 0.239 279 G C 0.841 175.722 174.900 -0.032 0.000 1.240 279 G CA 0.282 45.331 45.100 -0.085 0.000 0.896 279 G HN 0.841 nan 8.290 nan 0.000 0.496 280 G N 0.387 109.172 108.800 -0.025 0.000 2.142 280 G HA2 0.122 4.080 3.960 -0.003 0.000 0.225 280 G HA3 0.122 4.080 3.960 -0.003 0.000 0.225 280 G C 0.368 175.350 174.900 0.136 0.000 1.015 280 G CA 0.776 45.925 45.100 0.082 0.000 0.716 280 G HN 2.192 nan 8.290 nan 0.000 0.508 281 S N -1.753 113.955 115.700 0.014 0.000 2.671 281 S HA 0.970 5.438 4.470 -0.003 0.000 0.277 281 S C -0.410 174.157 174.600 -0.055 0.000 1.165 281 S CA 0.154 58.362 58.200 0.013 0.000 0.822 281 S CB 2.088 65.283 63.200 -0.009 0.000 1.150 281 S HN 1.996 nan 8.310 nan 0.000 0.479 282 A N -0.054 122.722 122.820 -0.074 0.000 2.386 282 A HA 0.948 5.266 4.320 -0.003 0.000 0.311 282 A C 0.172 177.712 177.584 -0.074 0.000 1.068 282 A CA -0.362 51.634 52.037 -0.069 0.000 0.743 282 A CB 1.172 20.119 19.000 -0.088 0.000 1.258 282 A HN 1.594 nan 8.150 nan 0.000 0.429 283 G N -0.513 108.302 108.800 0.024 0.000 2.788 283 G HA2 0.868 4.825 3.960 -0.003 0.000 0.293 283 G HA3 0.868 4.825 3.960 -0.003 0.000 0.293 283 G C -0.661 174.326 174.900 0.145 0.000 1.305 283 G CA -0.213 44.931 45.100 0.074 0.000 1.005 283 G HN 1.868 nan 8.290 nan 0.000 0.496 284 A N -1.398 121.551 122.820 0.215 0.000 2.488 284 A HA 0.884 5.202 4.320 -0.003 0.000 0.298 284 A C -0.599 177.149 177.584 0.274 0.000 1.044 284 A CA 0.048 52.239 52.037 0.256 0.000 0.693 284 A CB 1.516 20.686 19.000 0.284 0.000 1.272 284 A HN 2.137 nan 8.150 nan 0.000 0.402 285 A N 1.931 124.841 122.820 0.150 0.000 2.393 285 A HA 0.763 5.081 4.320 -0.003 0.000 0.306 285 A C -1.032 176.590 177.584 0.063 0.000 1.050 285 A CA -0.382 51.623 52.037 -0.055 0.000 0.724 285 A CB 0.891 19.649 19.000 -0.403 0.000 1.248 285 A HN 0.863 nan 8.150 nan 0.000 0.424 286 L N 2.006 123.292 121.223 0.105 0.000 2.322 286 L HA 0.594 4.932 4.340 -0.003 0.000 0.279 286 L C -0.960 175.982 176.870 0.119 0.000 1.036 286 L CA -0.652 54.280 54.840 0.152 0.000 0.807 286 L CB 1.523 43.755 42.059 0.289 0.000 1.226 286 L HN 0.779 nan 8.230 nan 0.000 0.433 287 Y N 1.066 121.312 120.300 -0.090 0.000 2.479 287 Y HA 0.390 4.938 4.550 -0.003 0.000 0.338 287 Y C -0.744 175.004 175.900 -0.254 0.000 1.055 287 Y CA -0.947 57.016 58.100 -0.228 0.000 1.023 287 Y CB 2.157 40.380 38.460 -0.396 0.000 1.287 287 Y HN 0.445 nan 8.280 nan 0.000 0.447 288 T N 7.102 121.160 114.554 -0.825 0.000 2.756 288 T HA 0.398 4.746 4.350 -0.003 0.000 0.290 288 T C -0.697 173.383 174.700 -1.034 0.000 0.985 288 T CA -0.272 61.447 62.100 -0.634 0.000 0.955 288 T CB -0.228 68.460 68.868 -0.301 0.000 0.930 288 T HN 0.343 nan 8.240 nan 0.000 0.451 289 F N 2.535 122.182 119.950 -0.505 0.000 2.529 289 F HA 0.228 4.753 4.527 -0.004 0.000 0.365 289 F C 1.667 177.363 175.800 -0.174 0.000 1.102 289 F CA 0.031 57.840 58.000 -0.319 0.000 1.271 289 F CB 0.793 39.733 39.000 -0.100 0.000 1.120 289 F HN 0.494 nan 8.300 nan 0.000 0.579 290 K N 1.159 121.613 120.400 0.091 0.000 2.402 290 K HA 0.170 4.488 4.320 -0.003 0.000 0.203 290 K C -0.178 176.461 176.600 0.065 0.000 1.077 290 K CA 0.038 56.353 56.287 0.047 0.000 1.051 290 K CB 0.678 33.172 32.500 -0.009 0.000 0.907 290 K HN 0.497 nan 8.250 nan 0.000 0.554 291 Q N 0.906 120.837 119.800 0.219 0.000 2.359 291 Q HA 0.346 4.684 4.340 -0.003 0.000 0.274 291 Q C -2.748 173.476 176.000 0.373 0.000 1.074 291 Q CA -2.066 53.824 55.803 0.144 0.000 0.810 291 Q CB 2.526 31.274 28.738 0.016 0.000 1.342 291 Q HN -0.044 nan 8.270 nan 0.000 0.427 292 P HA 0.531 nan 4.420 nan 0.000 0.276 292 P C -0.034 177.494 177.300 0.381 0.000 1.261 292 P CA 0.248 63.550 63.100 0.337 0.000 0.800 292 P CB 1.041 32.909 31.700 0.280 0.000 1.066 293 G N -1.533 107.435 108.800 0.280 0.000 2.354 293 G HA2 0.085 4.043 3.960 -0.003 0.000 0.582 293 G HA3 0.085 4.043 3.960 -0.003 0.000 0.582 293 G C -1.531 173.478 174.900 0.181 0.000 1.316 293 G CA -0.680 44.522 45.100 0.171 0.000 0.995 293 G HN 0.404 nan 8.290 nan 0.000 0.573 294 V N 0.764 120.721 119.914 0.071 0.000 2.465 294 V HA 0.603 4.721 4.120 -0.003 0.000 0.279 294 V C -0.343 175.795 176.094 0.073 0.000 1.045 294 V CA -0.388 61.971 62.300 0.099 0.000 0.938 294 V CB 0.790 32.600 31.823 -0.022 0.000 0.986 294 V HN 0.591 nan 8.190 nan 0.000 0.467 295 Y N 1.976 122.341 120.300 0.108 0.000 2.457 295 Y HA 0.724 5.272 4.550 -0.003 0.000 0.333 295 Y C 0.478 176.489 175.900 0.186 0.000 1.119 295 Y CA -0.786 57.419 58.100 0.175 0.000 1.143 295 Y CB 1.724 40.351 38.460 0.279 0.000 1.230 295 Y HN 0.696 nan 8.280 nan 0.000 0.469 296 A N 2.009 125.046 122.820 0.361 0.000 2.292 296 A HA 0.517 4.835 4.320 -0.003 0.000 0.319 296 A C -1.951 175.883 177.584 0.416 0.000 1.206 296 A CA -0.496 51.777 52.037 0.393 0.000 0.835 296 A CB 0.098 19.288 19.000 0.317 0.000 1.164 296 A HN 0.662 nan 8.150 nan 0.000 0.505 297 Y N 4.020 124.486 120.300 0.276 0.000 2.334 297 Y HA 0.580 5.128 4.550 -0.004 0.000 0.336 297 Y C -0.940 175.139 175.900 0.298 0.000 0.960 297 Y CA -1.272 56.974 58.100 0.244 0.000 1.164 297 Y CB 1.060 39.658 38.460 0.231 0.000 1.155 297 Y HN 0.757 nan 8.280 nan 0.000 0.478 298 L N 2.979 124.054 121.223 -0.247 0.000 2.568 298 L HA 0.553 4.891 4.340 -0.003 0.000 0.257 298 L C -1.179 175.547 176.870 -0.240 0.000 1.024 298 L CA -1.319 53.399 54.840 -0.202 0.000 0.854 298 L CB 1.134 42.999 42.059 -0.323 0.000 1.460 298 L HN 0.541 nan 8.230 nan 0.000 0.409 299 N N 0.505 119.105 118.700 -0.167 0.000 2.431 299 N HA 0.029 4.767 4.740 -0.003 0.000 0.265 299 N C 0.226 175.630 175.510 -0.176 0.000 1.184 299 N CA 0.262 53.217 53.050 -0.158 0.000 0.943 299 N CB 0.165 38.592 38.487 -0.100 0.000 1.080 299 N HN 0.794 nan 8.380 nan 0.000 0.477 300 H N 3.033 121.989 119.070 -0.190 0.000 2.566 300 H HA 0.031 4.585 4.556 -0.004 0.000 0.280 300 H C -0.284 174.979 175.328 -0.108 0.000 1.042 300 H CA 0.083 56.030 56.048 -0.167 0.000 1.168 300 H CB -0.081 29.551 29.762 -0.217 0.000 1.340 300 H HN 0.516 nan 8.280 nan 0.000 0.597 301 N N 1.452 120.152 118.700 -0.000 0.000 2.415 301 N HA -0.021 4.717 4.740 -0.003 0.000 0.250 301 N C 1.139 176.603 175.510 -0.077 0.000 1.127 301 N CA -0.131 52.916 53.050 -0.005 0.000 0.945 301 N CB 0.382 38.867 38.487 -0.003 0.000 1.196 301 N HN 0.336 nan 8.380 nan 0.000 0.499 302 L N 3.802 124.986 121.223 -0.066 0.000 2.191 302 L HA -0.124 4.214 4.340 -0.003 0.000 0.212 302 L C 1.918 178.810 176.870 0.037 0.000 1.103 302 L CA 0.809 55.624 54.840 -0.041 0.000 0.769 302 L CB -0.152 41.922 42.059 0.026 0.000 0.908 302 L HN 0.571 nan 8.230 nan 0.000 0.438 303 I N -0.173 120.401 120.570 0.008 0.000 2.142 303 I HA -0.265 3.903 4.170 -0.003 0.000 0.240 303 I C 2.426 178.516 176.117 -0.045 0.000 1.078 303 I CA 1.386 62.687 61.300 0.002 0.000 1.343 303 I CB -0.394 37.603 38.000 -0.005 0.000 1.046 303 I HN 0.241 nan 8.210 nan 0.000 0.405 304 E N 1.093 121.248 120.200 -0.075 0.000 2.118 304 E HA -0.241 4.107 4.350 -0.003 0.000 0.195 304 E C 2.301 178.778 176.600 -0.204 0.000 0.992 304 E CA 1.403 57.734 56.400 -0.115 0.000 0.804 304 E CB -0.212 29.432 29.700 -0.095 0.000 0.741 304 E HN 0.566 nan 8.360 nan 0.000 0.458 305 A N 0.662 123.313 122.820 -0.283 0.000 1.840 305 A HA -0.096 4.222 4.320 -0.003 0.000 0.214 305 A C 1.812 179.087 177.584 -0.516 0.000 1.198 305 A CA 1.086 52.806 52.037 -0.528 0.000 0.608 305 A CB -0.569 17.970 19.000 -0.769 0.000 0.839 305 A HN 0.153 nan 8.150 nan 0.000 0.443 306 F N -0.285 119.580 119.950 -0.142 0.000 2.387 306 F HA 0.099 4.625 4.527 -0.003 0.000 0.294 306 F C 2.479 178.224 175.800 -0.092 0.000 1.093 306 F CA 0.978 58.913 58.000 -0.108 0.000 1.420 306 F CB 0.022 38.967 39.000 -0.092 0.000 1.086 306 F HN 0.140 nan 8.300 nan 0.000 0.531 307 E N 0.101 120.340 120.200 0.064 0.000 2.102 307 E HA 0.071 4.419 4.350 -0.003 0.000 0.190 307 E C 2.248 178.817 176.600 -0.051 0.000 0.971 307 E CA 0.898 57.302 56.400 0.008 0.000 0.821 307 E CB -0.206 29.491 29.700 -0.004 0.000 0.777 307 E HN 0.346 nan 8.360 nan 0.000 0.460 308 L N -1.234 119.936 121.223 -0.088 0.000 2.513 308 L HA 0.262 4.600 4.340 -0.003 0.000 0.222 308 L C 1.342 178.143 176.870 -0.115 0.000 1.096 308 L CA 0.639 55.408 54.840 -0.118 0.000 0.857 308 L CB 0.397 42.386 42.059 -0.118 0.000 1.026 308 L HN 0.265 nan 8.230 nan 0.000 0.469 309 G N -0.052 108.646 108.800 -0.169 0.000 2.227 309 G HA2 -0.152 3.806 3.960 -0.003 0.000 0.168 309 G HA3 -0.152 3.806 3.960 -0.003 0.000 0.168 309 G C 0.401 175.053 174.900 -0.413 0.000 1.006 309 G CA -0.153 44.819 45.100 -0.213 0.000 0.684 309 G HN 0.277 nan 8.290 nan 0.000 0.489 310 A N 0.255 122.765 122.820 -0.516 0.000 3.091 310 A HA 0.879 5.197 4.320 -0.003 0.000 0.264 310 A C 0.670 177.497 177.584 -1.261 0.000 1.673 310 A CA 1.152 52.646 52.037 -0.906 0.000 1.362 310 A CB -0.683 18.035 19.000 -0.469 0.000 1.137 310 A HN 2.064 nan 8.150 nan 0.000 0.617 311 A N 0.062 122.141 122.820 -1.235 0.000 2.547 311 A HA 0.825 5.143 4.320 -0.003 0.000 0.297 311 A C -0.077 177.294 177.584 -0.355 0.000 1.056 311 A CA 0.071 51.677 52.037 -0.717 0.000 0.688 311 A CB 1.040 19.679 19.000 -0.602 0.000 1.282 311 A HN 1.467 nan 8.150 nan 0.000 0.400 312 G N -0.192 108.649 108.800 0.068 0.000 2.798 312 G HA2 0.710 4.668 3.960 -0.003 0.000 0.286 312 G HA3 0.710 4.668 3.960 -0.003 0.000 0.286 312 G C -1.244 173.782 174.900 0.209 0.000 1.389 312 G CA -0.566 44.600 45.100 0.110 0.000 0.894 312 G HN 0.864 nan 8.290 nan 0.000 0.488 313 H N -1.387 117.783 119.070 0.167 0.000 2.679 313 H HA 0.596 5.150 4.556 -0.003 0.000 0.367 313 H C -0.727 174.672 175.328 0.119 0.000 1.162 313 H CA -0.824 55.321 56.048 0.163 0.000 1.181 313 H CB 2.799 32.634 29.762 0.123 0.000 1.693 313 H HN 0.215 nan 8.280 nan 0.000 0.538 314 I N 2.025 122.772 120.570 0.294 0.000 2.447 314 I HA 0.212 4.380 4.170 -0.003 0.000 0.287 314 I C -0.577 175.628 176.117 0.147 0.000 1.023 314 I CA -0.675 60.705 61.300 0.133 0.000 1.083 314 I CB 1.902 39.951 38.000 0.081 0.000 1.245 314 I HN 0.348 nan 8.210 nan 0.000 0.434 315 K N 6.203 126.645 120.400 0.070 0.000 2.234 315 K HA 0.607 4.925 4.320 -0.003 0.000 0.277 315 K C -1.362 175.232 176.600 -0.009 0.000 1.038 315 K CA -0.385 55.945 56.287 0.071 0.000 0.888 315 K CB 1.305 33.844 32.500 0.066 0.000 1.091 315 K HN 0.443 nan 8.250 nan 0.000 0.467 316 V N 4.716 124.645 119.914 0.025 0.000 2.444 316 V HA 0.248 4.366 4.120 -0.003 0.000 0.294 316 V C -0.455 175.663 176.094 0.039 0.000 1.022 316 V CA -0.967 61.289 62.300 -0.073 0.000 0.850 316 V CB 1.516 33.223 31.823 -0.192 0.000 0.992 316 V HN 0.794 nan 8.190 nan 0.000 0.426 317 E N 2.579 122.787 120.200 0.014 0.000 2.319 317 E HA 0.808 5.156 4.350 -0.003 0.000 0.268 317 E C 0.492 177.136 176.600 0.072 0.000 1.050 317 E CA 0.230 56.661 56.400 0.052 0.000 0.878 317 E CB 1.959 31.681 29.700 0.038 0.000 1.066 317 E HN 1.028 nan 8.360 nan 0.000 0.406 318 G N 0.739 109.595 108.800 0.093 0.000 2.357 318 G HA2 0.051 4.009 3.960 -0.003 0.000 0.289 318 G HA3 0.051 4.009 3.960 -0.003 0.000 0.289 318 G C -1.287 173.690 174.900 0.128 0.000 1.302 318 G CA -0.930 44.228 45.100 0.097 0.000 0.936 318 G HN 0.341 nan 8.290 nan 0.000 0.513 319 K N 0.550 121.021 120.400 0.117 0.000 2.227 319 K HA 0.441 4.759 4.320 -0.003 0.000 0.280 319 K C 0.235 176.943 176.600 0.180 0.000 1.041 319 K CA -0.863 55.509 56.287 0.141 0.000 0.905 319 K CB 0.556 33.114 32.500 0.096 0.000 1.068 319 K HN 0.590 nan 8.250 nan 0.000 0.470 320 W N 5.407 126.740 121.300 0.056 0.000 2.223 320 W HA 0.027 4.685 4.660 -0.004 0.000 0.334 320 W C -0.415 176.137 176.519 0.056 0.000 1.334 320 W CA 0.229 57.610 57.345 0.060 0.000 1.246 320 W CB 0.584 30.072 29.460 0.046 0.000 1.184 320 W HN 0.568 nan 8.180 nan 0.000 0.563 321 N N 4.553 122.810 118.700 -0.738 0.000 2.558 321 N HA 0.022 4.760 4.740 -0.003 0.000 0.242 321 N C 0.259 175.475 175.510 -0.490 0.000 0.979 321 N CA -0.115 52.668 53.050 -0.445 0.000 0.931 321 N CB 0.622 38.901 38.487 -0.346 0.000 1.122 321 N HN 0.331 nan 8.380 nan 0.000 0.508 322 D N 1.734 122.090 120.400 -0.072 0.000 2.264 322 D HA -0.136 4.502 4.640 -0.003 0.000 0.208 322 D C 0.974 177.299 176.300 0.043 0.000 0.966 322 D CA 0.776 54.846 54.000 0.117 0.000 0.864 322 D CB 0.314 41.231 40.800 0.196 0.000 0.933 322 D HN 0.688 nan 8.370 nan 0.000 0.499 323 D N -0.225 120.165 120.400 -0.017 0.000 2.117 323 D HA -0.071 4.567 4.640 -0.003 0.000 0.198 323 D C 2.153 178.437 176.300 -0.026 0.000 0.982 323 D CA 0.674 54.668 54.000 -0.011 0.000 0.828 323 D CB 0.012 40.800 40.800 -0.020 0.000 0.967 323 D HN 0.123 nan 8.370 nan 0.000 0.464 324 L N -0.991 120.180 121.223 -0.086 0.000 2.109 324 L HA 0.097 4.435 4.340 -0.003 0.000 0.207 324 L C 1.052 177.902 176.870 -0.033 0.000 1.086 324 L CA 0.478 55.271 54.840 -0.079 0.000 0.760 324 L CB -0.052 41.922 42.059 -0.143 0.000 0.910 324 L HN 0.205 nan 8.230 nan 0.000 0.437 325 M N -0.473 119.112 119.600 -0.025 0.000 2.294 325 M HA 0.301 4.779 4.480 -0.003 0.000 0.280 325 M C -1.629 174.871 176.300 0.333 0.000 1.085 325 M CA -0.506 54.883 55.300 0.149 0.000 0.969 325 M CB 2.031 34.761 32.600 0.217 0.000 1.770 325 M HN -0.225 nan 8.290 nan 0.000 0.485 326 K N 3.087 123.642 120.400 0.258 0.000 2.482 326 K HA 0.342 4.660 4.320 -0.003 0.000 0.251 326 K C -1.354 175.340 176.600 0.156 0.000 0.936 326 K CA -0.544 55.895 56.287 0.254 0.000 0.791 326 K CB 2.393 34.997 32.500 0.175 0.000 1.213 326 K HN 0.820 nan 8.250 nan 0.000 0.428 327 Q N 5.708 125.572 119.800 0.106 0.000 2.324 327 Q HA 0.070 4.408 4.340 -0.003 0.000 0.257 327 Q C 0.581 176.604 176.000 0.039 0.000 1.080 327 Q CA -0.254 55.576 55.803 0.045 0.000 0.907 327 Q CB 0.540 29.271 28.738 -0.011 0.000 1.274 327 Q HN 0.644 nan 8.270 nan 0.000 0.434 328 I N 2.834 123.428 120.570 0.040 0.000 2.277 328 I HA -0.067 4.101 4.170 -0.003 0.000 0.243 328 I C 0.346 176.474 176.117 0.019 0.000 1.094 328 I CA 1.445 62.764 61.300 0.033 0.000 1.393 328 I CB -0.266 37.754 38.000 0.034 0.000 1.078 328 I HN 0.556 nan 8.210 nan 0.000 0.417 329 K N 0.916 121.324 120.400 0.013 0.000 2.545 329 K HA 0.564 4.882 4.320 -0.003 0.000 0.252 329 K C -0.568 176.032 176.600 -0.001 0.000 0.948 329 K CA -0.413 55.877 56.287 0.005 0.000 0.827 329 K CB 2.657 35.160 32.500 0.006 0.000 1.128 329 K HN 0.009 nan 8.250 nan 0.000 0.429 330 A N 3.796 126.611 122.820 -0.009 0.000 2.448 330 A HA 0.285 4.603 4.320 -0.003 0.000 0.239 330 A C -2.081 175.495 177.584 -0.014 0.000 1.080 330 A CA -0.831 51.196 52.037 -0.017 0.000 0.779 330 A CB -0.609 18.375 19.000 -0.026 0.000 1.026 330 A HN 0.428 nan 8.150 nan 0.000 0.499 331 P HA 0.344 nan 4.420 nan 0.000 0.262 331 P C -0.389 176.903 177.300 -0.014 0.000 1.182 331 P CA 1.024 64.115 63.100 -0.015 0.000 0.761 331 P CB 0.547 32.235 31.700 -0.019 0.000 0.795 332 A N 4.105 126.918 122.820 -0.011 0.000 2.610 332 A HA 0.663 4.981 4.320 -0.003 0.000 0.291 332 A C -2.741 174.838 177.584 -0.008 0.000 1.086 332 A CA -1.229 50.802 52.037 -0.009 0.000 0.677 332 A CB -0.249 18.746 19.000 -0.008 0.000 1.278 332 A HN 0.351 nan 8.150 nan 0.000 0.414 333 P HA 0.331 nan 4.420 nan 0.000 0.265 333 P C -0.440 176.857 177.300 -0.005 0.000 1.193 333 P CA 0.107 63.203 63.100 -0.007 0.000 0.765 333 P CB 0.080 31.776 31.700 -0.006 0.000 0.823 334 I N 4.204 124.771 120.570 -0.005 0.000 2.752 334 I HA -0.017 4.151 4.170 -0.003 0.000 0.289 334 I C -1.089 175.026 176.117 -0.003 0.000 1.197 334 I CA -1.117 60.181 61.300 -0.004 0.000 1.432 334 I CB -0.515 37.483 38.000 -0.004 0.000 1.359 334 I HN 0.408 nan 8.210 nan 0.000 0.571 335 P HA 0.000 nan 4.420 nan 0.000 0.216 335 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 335 P CB 0.000 31.700 31.700 -0.001 0.000 0.726