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 1j1s_1_A DATA FIRST_RESID 1 DATA SEQUENCE INTITFDAGN ATINKYATFM ESLRNEAKDP SLKcYGIPML PNTNSTIKYL DATA SEQUENCE LVKLQGASLK TITLMLRRNN LYVMGYSDPY DNKcRYHIFN DIKGTEYSDV DATA SEQUENCE ENTLcPSSNP RVAKPINYNG LYPTLEKKAG VTSRNEVQLG IQILSSDIGK DATA SEQUENCE ISGQGSFTEK IEAKFLLVAI QMVSEAARFK YIENQVKTNF NRDFSPNDKV DATA SEQUENCE LDLEENWGKI STAIHNSKNG ALPKPLELKN ADGTKWIVLR VDEIKPDVGL DATA SEQUENCE LNYVNGTcQA T VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.147 176.117 0.051 0.000 1.063 1 I CA 0.000 61.327 61.300 0.045 0.000 1.566 1 I CB 0.000 38.025 38.000 0.042 0.000 1.214 2 N N 1.021 119.750 118.700 0.048 0.000 2.151 2 N HA 0.004 4.746 4.740 0.004 0.000 0.265 2 N C -0.222 175.328 175.510 0.067 0.000 1.254 2 N CA 0.314 53.396 53.050 0.053 0.000 0.823 2 N CB -0.218 38.300 38.487 0.052 0.000 1.061 2 N HN 0.589 nan 8.380 nan 0.000 0.472 3 T N 2.174 116.768 114.554 0.067 0.000 2.853 3 T HA 0.160 4.512 4.350 0.004 0.000 0.298 3 T C 0.496 175.256 174.700 0.100 0.000 0.978 3 T CA -0.139 62.010 62.100 0.081 0.000 1.152 3 T CB -0.112 68.798 68.868 0.069 0.000 0.914 3 T HN 0.337 nan 8.240 nan 0.000 0.539 4 I N 3.724 124.376 120.570 0.138 0.000 2.395 4 I HA 0.218 4.391 4.170 0.004 0.000 0.289 4 I C 0.931 177.147 176.117 0.165 0.000 1.023 4 I CA 0.197 61.608 61.300 0.186 0.000 1.350 4 I CB 1.067 39.227 38.000 0.266 0.000 1.409 4 I HN 0.517 nan 8.210 nan 0.000 0.507 5 T N 6.606 121.221 114.554 0.101 0.000 2.823 5 T HA 0.510 4.862 4.350 0.004 0.000 0.279 5 T C -0.914 173.732 174.700 -0.090 0.000 0.998 5 T CA -0.378 61.728 62.100 0.010 0.000 0.994 5 T CB 0.760 69.633 68.868 0.008 0.000 0.960 5 T HN 0.305 nan 8.240 nan 0.000 0.448 6 F N 2.788 122.476 119.950 -0.438 0.000 2.507 6 F HA 0.385 4.915 4.527 0.004 0.000 0.328 6 F C -0.574 175.082 175.800 -0.239 0.000 1.136 6 F CA -0.988 56.698 58.000 -0.523 0.000 0.930 6 F CB 1.284 39.573 39.000 -1.185 0.000 1.166 6 F HN 0.379 nan 8.300 nan 0.000 0.436 7 D N 5.185 125.174 120.400 -0.686 0.000 2.422 7 D HA 0.277 4.919 4.640 0.004 0.000 0.227 7 D C 0.722 176.483 176.300 -0.899 0.000 1.190 7 D CA 0.211 53.864 54.000 -0.579 0.000 0.905 7 D CB 1.485 42.087 40.800 -0.331 0.000 1.034 7 D HN 0.669 nan 8.370 nan 0.000 0.507 8 A N 2.852 125.274 122.820 -0.663 0.000 2.119 8 A HA 0.125 4.447 4.320 0.004 0.000 0.216 8 A C 1.947 179.398 177.584 -0.221 0.000 1.152 8 A CA 1.064 52.860 52.037 -0.402 0.000 0.708 8 A CB -0.072 18.877 19.000 -0.086 0.000 0.805 8 A HN 0.566 nan 8.150 nan 0.000 0.460 9 G N -0.351 108.330 108.800 -0.198 0.000 2.426 9 G HA2 -0.088 3.875 3.960 0.004 0.000 0.214 9 G HA3 -0.088 3.875 3.960 0.004 0.000 0.214 9 G C 0.812 175.650 174.900 -0.102 0.000 1.156 9 G CA 0.785 45.813 45.100 -0.121 0.000 0.802 9 G HN 0.536 nan 8.290 nan 0.000 0.534 10 N N 0.397 119.019 118.700 -0.129 0.000 2.735 10 N HA 0.510 5.253 4.740 0.004 0.000 0.312 10 N C -0.184 175.292 175.510 -0.058 0.000 1.843 10 N CA -0.279 52.725 53.050 -0.076 0.000 0.945 10 N CB 0.417 38.863 38.487 -0.068 0.000 1.299 10 N HN 0.233 nan 8.380 nan 0.000 0.489 11 A N 0.211 123.025 122.820 -0.011 0.000 2.295 11 A HA 0.713 5.035 4.320 0.004 0.000 0.318 11 A C 0.400 178.195 177.584 0.351 0.000 1.134 11 A CA -0.341 51.788 52.037 0.154 0.000 0.827 11 A CB 0.484 19.641 19.000 0.261 0.000 1.136 11 A HN 0.453 nan 8.150 nan 0.000 0.493 12 T N -1.356 113.377 114.554 0.297 0.000 2.907 12 T HA 0.552 4.904 4.350 0.004 0.000 0.290 12 T C 1.009 175.521 174.700 -0.313 0.000 1.066 12 T CA -0.589 61.549 62.100 0.064 0.000 1.012 12 T CB 0.735 69.613 68.868 0.016 0.000 1.184 12 T HN 0.346 nan 8.240 nan 0.000 0.522 13 I N 1.134 121.249 120.570 -0.758 0.000 2.286 13 I HA -0.198 3.974 4.170 0.004 0.000 0.248 13 I C 2.127 178.130 176.117 -0.190 0.000 1.115 13 I CA 1.551 62.400 61.300 -0.752 0.000 1.392 13 I CB -0.549 37.118 38.000 -0.555 0.000 1.065 13 I HN 0.696 nan 8.210 nan 0.000 0.418 14 N N 0.628 119.265 118.700 -0.105 0.000 2.188 14 N HA -0.142 4.601 4.740 0.004 0.000 0.184 14 N C 1.719 177.278 175.510 0.083 0.000 1.018 14 N CA 0.768 53.816 53.050 -0.004 0.000 0.858 14 N CB -0.023 38.457 38.487 -0.011 0.000 0.989 14 N HN 0.156 nan 8.380 nan 0.000 0.426 15 K N 0.217 120.709 120.400 0.153 0.000 2.103 15 K HA -0.071 4.252 4.320 0.004 0.000 0.204 15 K C 1.705 178.573 176.600 0.446 0.000 1.052 15 K CA 0.839 57.289 56.287 0.272 0.000 0.945 15 K CB -0.551 32.121 32.500 0.287 0.000 0.722 15 K HN 0.342 nan 8.250 nan 0.000 0.443 16 Y N 1.541 122.054 120.300 0.355 0.000 2.263 16 Y HA -0.094 4.458 4.550 0.004 0.000 0.292 16 Y C 2.130 178.086 175.900 0.094 0.000 1.130 16 Y CA 1.213 59.441 58.100 0.214 0.000 1.179 16 Y CB -0.220 38.397 38.460 0.262 0.000 0.998 16 Y HN 0.048 nan 8.280 nan 0.000 0.532 17 A N -0.930 121.949 122.820 0.099 0.000 1.933 17 A HA -0.176 4.146 4.320 0.004 0.000 0.218 17 A C 2.247 179.799 177.584 -0.052 0.000 1.175 17 A CA 2.203 54.225 52.037 -0.024 0.000 0.628 17 A CB -1.278 17.731 19.000 0.016 0.000 0.814 17 A HN 0.470 nan 8.150 nan 0.000 0.444 18 T N -0.824 113.751 114.554 0.034 0.000 2.737 18 T HA -0.101 4.251 4.350 0.004 0.000 0.265 18 T C 1.597 176.339 174.700 0.071 0.000 1.038 18 T CA 1.486 63.620 62.100 0.057 0.000 1.144 18 T CB -0.384 68.548 68.868 0.107 0.000 0.866 18 T HN 0.475 nan 8.240 nan 0.000 0.434 19 F N 2.087 121.987 119.950 -0.082 0.000 2.091 19 F HA -0.142 4.387 4.527 0.004 0.000 0.299 19 F C 2.068 177.729 175.800 -0.232 0.000 1.103 19 F CA 1.280 59.197 58.000 -0.139 0.000 1.228 19 F CB -0.595 38.253 39.000 -0.254 0.000 0.984 19 F HN 0.040 nan 8.300 nan 0.000 0.477 20 M N 0.202 119.471 119.600 -0.552 0.000 2.086 20 M HA -0.220 4.262 4.480 0.004 0.000 0.261 20 M C 2.297 178.410 176.300 -0.312 0.000 1.067 20 M CA 1.845 56.808 55.300 -0.563 0.000 1.116 20 M CB -1.518 30.798 32.600 -0.474 0.000 1.348 20 M HN 0.346 nan 8.290 nan 0.000 0.407 21 E N -0.093 119.995 120.200 -0.187 0.000 2.085 21 E HA -0.154 4.198 4.350 0.004 0.000 0.194 21 E C 1.984 178.537 176.600 -0.079 0.000 0.994 21 E CA 1.657 57.997 56.400 -0.101 0.000 0.801 21 E CB 0.234 29.901 29.700 -0.056 0.000 0.743 21 E HN 0.383 nan 8.360 nan 0.000 0.453 22 S N 0.857 116.521 115.700 -0.059 0.000 2.351 22 S HA -0.196 4.276 4.470 0.004 0.000 0.220 22 S C 1.894 176.463 174.600 -0.051 0.000 1.035 22 S CA 1.214 59.406 58.200 -0.014 0.000 1.031 22 S CB -0.442 62.800 63.200 0.069 0.000 0.928 22 S HN 0.261 nan 8.310 nan 0.000 0.433 23 L N 1.875 123.011 121.223 -0.144 0.000 2.042 23 L HA -0.078 4.264 4.340 0.004 0.000 0.210 23 L C 2.266 179.062 176.870 -0.124 0.000 1.076 23 L CA 1.715 56.453 54.840 -0.169 0.000 0.749 23 L CB -0.408 41.412 42.059 -0.399 0.000 0.893 23 L HN 0.151 nan 8.230 nan 0.000 0.432 24 R N -0.843 119.576 120.500 -0.135 0.000 2.075 24 R HA -0.079 4.263 4.340 0.004 0.000 0.232 24 R C 1.920 178.194 176.300 -0.043 0.000 1.126 24 R CA 1.314 57.363 56.100 -0.086 0.000 0.963 24 R CB -0.424 29.825 30.300 -0.085 0.000 0.858 24 R HN 0.454 nan 8.270 nan 0.000 0.435 25 N N 0.517 119.196 118.700 -0.035 0.000 2.331 25 N HA -0.111 4.631 4.740 0.004 0.000 0.180 25 N C 1.426 176.934 175.510 -0.002 0.000 1.019 25 N CA 0.929 53.972 53.050 -0.012 0.000 0.881 25 N CB 0.018 38.502 38.487 -0.006 0.000 0.972 25 N HN 0.164 nan 8.380 nan 0.000 0.435 26 E N 0.794 120.993 120.200 -0.002 0.000 2.158 26 E HA 0.095 4.447 4.350 0.004 0.000 0.191 26 E C 1.772 178.378 176.600 0.011 0.000 0.982 26 E CA 0.381 56.787 56.400 0.011 0.000 0.823 26 E CB -0.194 29.520 29.700 0.024 0.000 0.766 26 E HN 0.296 nan 8.360 nan 0.000 0.468 27 A N 1.918 124.740 122.820 0.003 0.000 1.930 27 A HA -0.093 4.229 4.320 0.004 0.000 0.215 27 A C 1.342 178.937 177.584 0.019 0.000 1.176 27 A CA 0.633 52.677 52.037 0.011 0.000 0.632 27 A CB -0.414 18.588 19.000 0.003 0.000 0.819 27 A HN 0.193 nan 8.150 nan 0.000 0.445 28 K N 1.188 121.598 120.400 0.017 0.000 2.295 28 K HA 0.064 4.386 4.320 0.004 0.000 0.270 28 K C -0.878 175.736 176.600 0.024 0.000 1.011 28 K CA -0.344 55.960 56.287 0.028 0.000 0.953 28 K CB 0.525 33.039 32.500 0.023 0.000 0.956 28 K HN 0.226 nan 8.250 nan 0.000 0.477 29 D N 3.956 124.376 120.400 0.034 0.000 2.383 29 D HA 0.020 4.663 4.640 0.004 0.000 0.252 29 D C -1.250 175.066 176.300 0.025 0.000 1.166 29 D CA -1.807 52.210 54.000 0.028 0.000 0.879 29 D CB 1.231 42.060 40.800 0.049 0.000 1.164 29 D HN 0.405 nan 8.370 nan 0.000 0.462 30 P HA -0.165 nan 4.420 nan 0.000 0.218 30 P C 1.148 178.457 177.300 0.015 0.000 1.148 30 P CA 1.043 64.151 63.100 0.014 0.000 0.822 30 P CB 0.269 31.975 31.700 0.010 0.000 0.784 31 S N -1.056 114.655 115.700 0.019 0.000 2.412 31 S HA 0.056 4.528 4.470 0.004 0.000 0.223 31 S C 0.969 175.583 174.600 0.023 0.000 1.048 31 S CA -0.127 58.083 58.200 0.018 0.000 0.954 31 S CB -1.167 62.044 63.200 0.017 0.000 0.840 31 S HN -0.104 nan 8.310 nan 0.000 0.503 32 L N 2.840 124.086 121.223 0.039 0.000 2.525 32 L HA 0.450 4.793 4.340 0.004 0.000 0.278 32 L C 0.151 177.042 176.870 0.035 0.000 1.218 32 L CA 0.971 55.839 54.840 0.046 0.000 0.878 32 L CB -0.601 41.507 42.059 0.082 0.000 1.127 32 L HN 0.492 nan 8.230 nan 0.000 0.492 33 K N 1.766 122.181 120.400 0.024 0.000 2.636 33 K HA 0.433 4.755 4.320 0.004 0.000 0.268 33 K C -2.115 174.486 176.600 0.001 0.000 0.958 33 K CA -0.521 55.777 56.287 0.019 0.000 0.875 33 K CB 1.191 33.696 32.500 0.008 0.000 1.382 33 K HN 0.595 nan 8.250 nan 0.000 0.405 34 c N 3.203 121.816 118.600 0.022 0.000 2.481 34 c HA 0.426 4.998 4.570 0.004 0.000 0.324 34 c C -0.671 173.464 174.090 0.074 0.000 1.170 34 c CA -0.605 55.717 56.329 -0.011 0.000 1.361 34 c CB -0.269 42.298 42.510 0.096 0.000 1.977 34 c HN 1.035 nan 8.230 nan 0.000 0.459 35 Y N 1.392 121.688 120.300 -0.007 0.000 3.721 35 Y HA -0.235 4.316 4.550 0.003 0.000 0.218 35 Y C 1.579 177.483 175.900 0.008 0.000 1.188 35 Y CA 2.150 60.248 58.100 -0.002 0.000 1.607 35 Y CB -1.565 36.893 38.460 -0.002 0.000 1.496 35 Y HN 1.469 nan 8.280 nan 0.000 0.626 36 G N -0.756 108.087 108.800 0.072 0.000 2.162 36 G HA2 -0.327 3.636 3.960 0.004 0.000 0.260 36 G HA3 -0.327 3.636 3.960 0.004 0.000 0.260 36 G C 0.102 175.040 174.900 0.062 0.000 0.976 36 G CA 0.097 45.229 45.100 0.054 0.000 0.655 36 G HN 0.524 nan 8.290 nan 0.000 0.533 37 I N 2.972 123.590 120.570 0.080 0.000 2.331 37 I HA 0.331 4.503 4.170 0.004 0.000 0.292 37 I C -1.604 174.545 176.117 0.055 0.000 0.998 37 I CA -2.543 58.798 61.300 0.069 0.000 1.267 37 I CB 1.599 39.650 38.000 0.085 0.000 1.386 37 I HN -0.104 nan 8.210 nan 0.000 0.476 38 P HA 0.071 nan 4.420 nan 0.000 0.268 38 P C -0.948 176.384 177.300 0.053 0.000 1.205 38 P CA -0.229 62.895 63.100 0.041 0.000 0.771 38 P CB 1.177 32.895 31.700 0.030 0.000 0.858 39 M N 3.175 122.809 119.600 0.057 0.000 2.535 39 M HA 0.354 4.836 4.480 0.004 0.000 0.314 39 M C -0.786 175.570 176.300 0.093 0.000 1.153 39 M CA -1.219 54.121 55.300 0.068 0.000 0.924 39 M CB 1.452 34.080 32.600 0.046 0.000 1.710 39 M HN 0.164 nan 8.290 nan 0.000 0.451 40 L N 4.787 126.083 121.223 0.122 0.000 2.464 40 L HA 0.420 4.762 4.340 0.004 0.000 0.264 40 L C -1.971 174.978 176.870 0.131 0.000 1.199 40 L CA -1.707 53.206 54.840 0.121 0.000 0.818 40 L CB 0.243 42.398 42.059 0.160 0.000 1.102 40 L HN 0.544 nan 8.230 nan 0.000 0.473 41 P HA 0.090 nan 4.420 nan 0.000 0.277 41 P C -1.165 175.934 177.300 -0.335 0.000 1.271 41 P CA -0.517 62.537 63.100 -0.076 0.000 0.795 41 P CB 0.655 32.305 31.700 -0.083 0.000 1.101 42 N N -0.683 117.589 118.700 -0.713 0.000 2.452 42 N HA 0.041 4.784 4.740 0.004 0.000 0.296 42 N C 0.956 176.227 175.510 -0.398 0.000 1.304 42 N CA -0.042 52.485 53.050 -0.873 0.000 0.956 42 N CB -1.663 36.044 38.487 -1.300 0.000 1.106 42 N HN 0.410 nan 8.380 nan 0.000 0.555 43 T N -4.206 110.166 114.554 -0.302 0.000 3.160 43 T HA -0.012 4.341 4.350 0.004 0.000 0.257 43 T C 0.321 174.921 174.700 -0.167 0.000 1.147 43 T CA 0.523 62.505 62.100 -0.197 0.000 1.064 43 T CB -1.139 67.642 68.868 -0.144 0.000 0.949 43 T HN 0.732 nan 8.240 nan 0.000 0.526 44 N N 0.966 119.565 118.700 -0.169 0.000 2.389 44 N HA 0.163 4.906 4.740 0.004 0.000 0.260 44 N C -0.099 175.343 175.510 -0.114 0.000 1.191 44 N CA -0.505 52.471 53.050 -0.124 0.000 0.885 44 N CB 0.212 38.640 38.487 -0.099 0.000 1.162 44 N HN 0.330 nan 8.380 nan 0.000 0.512 45 S N -1.217 114.406 115.700 -0.129 0.000 2.569 45 S HA -0.030 4.442 4.470 0.004 0.000 0.274 45 S C 1.543 176.099 174.600 -0.073 0.000 1.353 45 S CA 0.042 58.183 58.200 -0.099 0.000 1.023 45 S CB 0.567 63.704 63.200 -0.105 0.000 0.876 45 S HN 0.486 nan 8.310 nan 0.000 0.540 46 T N -1.304 113.222 114.554 -0.047 0.000 2.962 46 T HA 0.090 4.442 4.350 0.004 0.000 0.270 46 T C 0.493 175.179 174.700 -0.024 0.000 1.088 46 T CA 0.666 62.748 62.100 -0.030 0.000 1.127 46 T CB -0.712 68.146 68.868 -0.016 0.000 0.883 46 T HN 0.605 nan 8.240 nan 0.000 0.493 47 I N 0.776 121.326 120.570 -0.033 0.000 2.410 47 I HA 0.404 4.576 4.170 0.004 0.000 0.286 47 I C 0.486 176.550 176.117 -0.088 0.000 1.009 47 I CA -0.868 60.419 61.300 -0.023 0.000 1.111 47 I CB 2.338 40.341 38.000 0.005 0.000 1.262 47 I HN -0.096 nan 8.210 nan 0.000 0.443 48 K N 4.320 124.615 120.400 -0.175 0.000 2.352 48 K HA 0.201 4.523 4.320 0.004 0.000 0.194 48 K C -0.765 175.468 176.600 -0.611 0.000 1.038 48 K CA 0.670 56.677 56.287 -0.467 0.000 1.023 48 K CB 0.413 32.454 32.500 -0.766 0.000 0.840 48 K HN 0.383 nan 8.250 nan 0.000 0.519 49 Y N -0.326 119.987 120.300 0.022 0.000 2.602 49 Y HA 0.520 5.072 4.550 0.004 0.000 0.342 49 Y C -0.455 175.468 175.900 0.038 0.000 1.029 49 Y CA -1.288 56.833 58.100 0.035 0.000 1.080 49 Y CB 1.434 39.913 38.460 0.032 0.000 1.284 49 Y HN -0.309 nan 8.280 nan 0.000 0.485 50 L N 2.829 124.187 121.223 0.226 0.000 2.386 50 L HA 0.605 4.948 4.340 0.004 0.000 0.271 50 L C -1.256 175.700 176.870 0.144 0.000 0.993 50 L CA -0.732 54.196 54.840 0.147 0.000 0.819 50 L CB 2.104 44.230 42.059 0.112 0.000 1.294 50 L HN 0.433 nan 8.230 nan 0.000 0.414 51 L N 3.487 124.783 121.223 0.121 0.000 2.329 51 L HA 0.670 5.012 4.340 0.004 0.000 0.279 51 L C -0.825 176.124 176.870 0.132 0.000 1.014 51 L CA -0.873 54.035 54.840 0.114 0.000 0.814 51 L CB 2.319 44.430 42.059 0.088 0.000 1.257 51 L HN 0.246 nan 8.230 nan 0.000 0.424 52 V N 2.902 122.906 119.914 0.149 0.000 2.409 52 V HA 0.297 4.419 4.120 0.004 0.000 0.290 52 V C -0.212 175.975 176.094 0.154 0.000 1.017 52 V CA -0.781 61.631 62.300 0.186 0.000 0.841 52 V CB 1.675 33.649 31.823 0.252 0.000 1.003 52 V HN 0.609 nan 8.190 nan 0.000 0.426 53 K N 5.113 125.583 120.400 0.117 0.000 2.227 53 K HA 0.692 5.014 4.320 0.004 0.000 0.280 53 K C -1.073 175.556 176.600 0.048 0.000 1.041 53 K CA -0.380 55.955 56.287 0.080 0.000 0.905 53 K CB 0.781 33.315 32.500 0.057 0.000 1.068 53 K HN 0.607 nan 8.250 nan 0.000 0.470 54 L N 3.435 124.694 121.223 0.059 0.000 2.334 54 L HA 0.468 4.811 4.340 0.004 0.000 0.273 54 L C -0.451 176.416 176.870 -0.004 0.000 1.013 54 L CA -0.918 53.948 54.840 0.044 0.000 0.816 54 L CB 1.927 44.063 42.059 0.128 0.000 1.278 54 L HN 0.645 nan 8.230 nan 0.000 0.431 55 Q N 0.480 120.245 119.800 -0.059 0.000 2.347 55 Q HA 0.611 4.953 4.340 0.004 0.000 0.271 55 Q C -0.638 175.306 176.000 -0.094 0.000 1.064 55 Q CA -0.565 55.192 55.803 -0.077 0.000 0.800 55 Q CB 2.583 31.264 28.738 -0.096 0.000 1.304 55 Q HN 0.803 nan 8.270 nan 0.000 0.438 56 G N 0.498 109.252 108.800 -0.077 0.000 2.522 56 G HA2 0.481 4.443 3.960 0.004 0.000 0.304 56 G HA3 0.481 4.443 3.960 0.004 0.000 0.304 56 G C 0.409 175.262 174.900 -0.077 0.000 1.210 56 G CA -0.002 45.052 45.100 -0.077 0.000 0.960 56 G HN 0.761 nan 8.290 nan 0.000 0.497 57 A N -0.400 122.378 122.820 -0.069 0.000 2.067 57 A HA 0.026 4.349 4.320 0.004 0.000 0.219 57 A C 2.485 180.040 177.584 -0.048 0.000 1.158 57 A CA 2.084 54.086 52.037 -0.060 0.000 0.661 57 A CB -0.543 18.426 19.000 -0.052 0.000 0.801 57 A HN 1.181 nan 8.150 nan 0.000 0.452 58 S N -1.599 114.073 115.700 -0.047 0.000 2.515 58 S HA 0.086 4.558 4.470 0.004 0.000 0.231 58 S C 0.835 175.414 174.600 -0.036 0.000 0.987 58 S CA 0.930 59.107 58.200 -0.038 0.000 0.936 58 S CB -0.182 62.994 63.200 -0.039 0.000 0.766 58 S HN 0.711 nan 8.310 nan 0.000 0.528 59 L N -0.999 120.198 121.223 -0.043 0.000 5.044 59 L HA -0.148 4.194 4.340 0.004 0.000 0.412 59 L C 0.309 177.157 176.870 -0.036 0.000 0.971 59 L CA 0.906 55.722 54.840 -0.041 0.000 1.411 59 L CB -2.203 39.837 42.059 -0.031 0.000 1.884 59 L HN 0.423 nan 8.230 nan 0.000 0.631 60 K N 0.646 121.022 120.400 -0.040 0.000 2.258 60 K HA 0.518 4.840 4.320 0.004 0.000 0.264 60 K C 0.844 177.418 176.600 -0.042 0.000 1.007 60 K CA 0.581 56.846 56.287 -0.036 0.000 0.941 60 K CB 0.856 33.330 32.500 -0.044 0.000 0.966 60 K HN 0.353 nan 8.250 nan 0.000 0.480 61 T N -1.090 113.448 114.554 -0.026 0.000 2.924 61 T HA 0.663 5.015 4.350 0.004 0.000 0.291 61 T C -0.128 174.562 174.700 -0.016 0.000 1.045 61 T CA -0.887 61.201 62.100 -0.019 0.000 1.015 61 T CB 1.018 69.888 68.868 0.004 0.000 1.103 61 T HN 0.400 nan 8.240 nan 0.000 0.496 62 I N 1.367 121.934 120.570 -0.005 0.000 2.533 62 I HA 0.387 4.559 4.170 0.004 0.000 0.290 62 I C -0.435 175.744 176.117 0.105 0.000 1.056 62 I CA -0.746 60.574 61.300 0.032 0.000 1.057 62 I CB 2.595 40.542 38.000 -0.089 0.000 1.240 62 I HN 0.735 nan 8.210 nan 0.000 0.423 63 T N 6.708 121.351 114.554 0.148 0.000 2.770 63 T HA 0.474 4.826 4.350 0.004 0.000 0.283 63 T C -0.347 174.468 174.700 0.192 0.000 0.988 63 T CA -0.501 61.688 62.100 0.147 0.000 0.957 63 T CB 0.907 69.845 68.868 0.116 0.000 0.930 63 T HN 0.058 nan 8.240 nan 0.000 0.443 64 L N 3.178 124.510 121.223 0.182 0.000 2.375 64 L HA 0.576 4.918 4.340 0.004 0.000 0.271 64 L C 0.106 177.069 176.870 0.154 0.000 1.107 64 L CA -0.411 54.541 54.840 0.187 0.000 0.806 64 L CB 0.955 43.108 42.059 0.158 0.000 1.146 64 L HN 0.669 nan 8.230 nan 0.000 0.447 65 M N 3.301 122.989 119.600 0.147 0.000 2.181 65 M HA 0.548 5.030 4.480 0.004 0.000 0.323 65 M C -1.714 174.690 176.300 0.173 0.000 1.004 65 M CA -0.578 54.798 55.300 0.127 0.000 0.941 65 M CB 1.108 33.739 32.600 0.052 0.000 1.579 65 M HN 0.268 nan 8.290 nan 0.000 0.427 66 L N 4.343 125.680 121.223 0.190 0.000 2.317 66 L HA 0.572 4.914 4.340 0.004 0.000 0.281 66 L C -0.054 176.982 176.870 0.277 0.000 1.024 66 L CA -0.266 54.700 54.840 0.210 0.000 0.810 66 L CB 1.638 43.783 42.059 0.144 0.000 1.240 66 L HN 0.674 nan 8.230 nan 0.000 0.427 67 R N 1.773 122.447 120.500 0.290 0.000 2.347 67 R HA 0.155 4.497 4.340 0.004 0.000 0.304 67 R C 1.255 177.618 176.300 0.106 0.000 1.072 67 R CA -0.009 56.217 56.100 0.209 0.000 0.980 67 R CB 0.459 30.868 30.300 0.182 0.000 0.986 67 R HN 0.619 nan 8.270 nan 0.000 0.448 68 R N 3.456 123.961 120.500 0.009 0.000 2.148 68 R HA -0.174 4.168 4.340 0.004 0.000 0.227 68 R C 1.619 177.934 176.300 0.025 0.000 1.103 68 R CA 1.540 57.648 56.100 0.013 0.000 0.983 68 R CB -0.164 30.116 30.300 -0.033 0.000 0.874 68 R HN 0.750 nan 8.270 nan 0.000 0.451 69 N N 0.985 119.682 118.700 -0.006 0.000 2.166 69 N HA -0.172 4.570 4.740 0.004 0.000 0.186 69 N C 0.181 175.762 175.510 0.118 0.000 1.019 69 N CA 1.605 54.659 53.050 0.007 0.000 0.856 69 N CB 0.033 38.486 38.487 -0.057 0.000 0.993 69 N HN 0.378 nan 8.380 nan 0.000 0.426 70 N N -0.024 118.786 118.700 0.182 0.000 2.232 70 N HA 0.043 4.785 4.740 0.004 0.000 0.240 70 N C -0.009 175.697 175.510 0.326 0.000 1.307 70 N CA -0.171 53.090 53.050 0.352 0.000 0.859 70 N CB -0.526 38.156 38.487 0.325 0.000 1.260 70 N HN 0.167 nan 8.380 nan 0.000 0.501 71 L N 0.302 121.643 121.223 0.197 0.000 3.737 71 L HA -0.281 4.061 4.340 0.004 0.000 0.418 71 L C -0.877 176.070 176.870 0.128 0.000 1.216 71 L CA 0.445 55.350 54.840 0.109 0.000 0.915 71 L CB -1.756 40.292 42.059 -0.018 0.000 1.834 71 L HN 0.311 nan 8.230 nan 0.000 0.943 72 Y N -0.296 120.045 120.300 0.069 0.000 2.336 72 Y HA 0.404 4.956 4.550 0.004 0.000 0.335 72 Y C 0.590 176.551 175.900 0.102 0.000 1.046 72 Y CA -0.262 57.876 58.100 0.063 0.000 1.198 72 Y CB 1.082 39.584 38.460 0.071 0.000 1.182 72 Y HN -0.115 nan 8.280 nan 0.000 0.502 73 V N 8.525 128.417 119.914 -0.037 0.000 2.470 73 V HA -0.057 4.065 4.120 0.004 0.000 0.276 73 V C 0.698 177.010 176.094 0.364 0.000 1.040 73 V CA 0.585 62.968 62.300 0.138 0.000 1.008 73 V CB 0.783 32.652 31.823 0.076 0.000 0.990 73 V HN 0.993 nan 8.190 nan 0.000 0.477 74 M N 3.507 123.350 119.600 0.404 0.000 2.492 74 M HA 0.383 4.865 4.480 0.004 0.000 0.255 74 M C 0.879 177.384 176.300 0.341 0.000 1.139 74 M CA 0.688 56.267 55.300 0.464 0.000 1.096 74 M CB 0.616 33.401 32.600 0.308 0.000 1.360 74 M HN 0.824 nan 8.290 nan 0.000 0.480 75 G N -0.120 108.794 108.800 0.190 0.000 2.320 75 G HA2 0.357 4.319 3.960 0.004 0.000 0.297 75 G HA3 0.357 4.319 3.960 0.004 0.000 0.297 75 G C -2.296 172.690 174.900 0.142 0.000 1.344 75 G CA -0.906 44.193 45.100 -0.000 0.000 0.851 75 G HN 0.251 nan 8.290 nan 0.000 0.567 76 Y N -1.251 119.045 120.300 -0.005 0.000 2.609 76 Y HA 0.866 5.418 4.550 0.004 0.000 0.336 76 Y C -0.198 175.782 175.900 0.134 0.000 1.129 76 Y CA -0.801 57.327 58.100 0.048 0.000 1.040 76 Y CB 1.532 40.008 38.460 0.027 0.000 1.310 76 Y HN 1.369 nan 8.280 nan 0.000 0.460 77 S N 0.857 116.719 115.700 0.271 0.000 2.599 77 S HA 0.797 5.269 4.470 0.004 0.000 0.294 77 S C -1.688 173.072 174.600 0.266 0.000 1.094 77 S CA -0.512 57.833 58.200 0.240 0.000 0.931 77 S CB 2.460 65.754 63.200 0.158 0.000 1.093 77 S HN 1.026 nan 8.310 nan 0.000 0.488 78 D N -0.588 119.957 120.400 0.243 0.000 2.596 78 D HA 0.533 5.175 4.640 0.004 0.000 0.234 78 D C -3.457 172.940 176.300 0.161 0.000 1.181 78 D CA -1.888 52.220 54.000 0.180 0.000 0.856 78 D CB 1.176 42.079 40.800 0.171 0.000 1.498 78 D HN 0.292 nan 8.370 nan 0.000 0.446 79 P HA 0.262 nan 4.420 nan 0.000 0.287 79 P C -1.429 175.987 177.300 0.192 0.000 1.294 79 P CA -0.157 63.016 63.100 0.121 0.000 0.776 79 P CB 0.037 31.778 31.700 0.068 0.000 0.889 80 Y N 2.544 122.860 120.300 0.027 0.000 2.332 80 Y HA 0.274 4.826 4.550 0.004 0.000 0.325 80 Y C -0.002 175.902 175.900 0.008 0.000 1.054 80 Y CA -0.739 57.375 58.100 0.023 0.000 1.119 80 Y CB 1.325 39.803 38.460 0.030 0.000 1.168 80 Y HN 0.375 nan 8.280 nan 0.000 0.439 81 D N 4.288 124.322 120.400 -0.611 0.000 2.689 81 D HA -0.320 4.323 4.640 0.004 0.000 0.237 81 D C -0.171 175.968 176.300 -0.269 0.000 1.148 81 D CA 2.069 55.733 54.000 -0.560 0.000 0.656 81 D CB -1.202 39.010 40.800 -0.979 0.000 1.050 81 D HN 0.916 nan 8.370 nan 0.000 0.426 82 N N -1.075 117.534 118.700 -0.152 0.000 2.735 82 N HA -0.258 4.485 4.740 0.004 0.000 0.248 82 N C -0.967 174.516 175.510 -0.046 0.000 1.083 82 N CA 1.622 54.627 53.050 -0.076 0.000 0.703 82 N CB -0.205 38.242 38.487 -0.066 0.000 1.005 82 N HN 0.541 nan 8.380 nan 0.000 0.550 83 K N -0.722 119.660 120.400 -0.030 0.000 2.512 83 K HA 0.530 4.852 4.320 0.004 0.000 0.263 83 K C -1.029 175.609 176.600 0.064 0.000 0.966 83 K CA -0.772 55.525 56.287 0.017 0.000 0.851 83 K CB 1.995 34.508 32.500 0.021 0.000 1.395 83 K HN 0.082 nan 8.250 nan 0.000 0.440 84 c N 2.173 120.818 118.600 0.075 0.000 2.349 84 c HA 0.321 4.893 4.570 0.004 0.000 0.348 84 c C 0.212 174.364 174.090 0.104 0.000 1.223 84 c CA -0.353 56.034 56.329 0.098 0.000 1.746 84 c CB -0.862 41.703 42.510 0.092 0.000 2.360 84 c HN 0.708 nan 8.230 nan 0.000 0.533 85 R N 5.258 125.803 120.500 0.076 0.000 2.207 85 R HA 0.447 4.789 4.340 0.004 0.000 0.334 85 R C -1.153 175.029 176.300 -0.197 0.000 1.013 85 R CA -0.376 55.659 56.100 -0.108 0.000 0.858 85 R CB 0.455 30.694 30.300 -0.103 0.000 1.094 85 R HN 0.836 nan 8.270 nan 0.000 0.457 86 Y N 1.579 121.723 120.300 -0.260 0.000 2.360 86 Y HA 0.434 4.986 4.550 0.004 0.000 0.337 86 Y C -0.783 174.876 175.900 -0.402 0.000 1.039 86 Y CA -1.003 56.947 58.100 -0.250 0.000 1.109 86 Y CB 1.085 39.429 38.460 -0.193 0.000 1.201 86 Y HN 0.401 nan 8.280 nan 0.000 0.458 87 H N 5.687 124.531 119.070 -0.377 0.000 2.708 87 H HA 0.531 5.089 4.556 0.004 0.000 0.320 87 H C -1.045 174.027 175.328 -0.428 0.000 0.991 87 H CA -0.567 55.157 56.048 -0.539 0.000 1.243 87 H CB 1.707 30.810 29.762 -1.099 0.000 1.446 87 H HN 0.679 nan 8.280 nan 0.000 0.502 88 I N 3.056 123.535 120.570 -0.152 0.000 2.509 88 I HA 0.168 4.340 4.170 0.004 0.000 0.293 88 I C -0.167 175.896 176.117 -0.089 0.000 1.020 88 I CA -0.867 60.369 61.300 -0.107 0.000 1.088 88 I CB 1.642 39.646 38.000 0.007 0.000 1.267 88 I HN 0.288 nan 8.210 nan 0.000 0.430 89 F N 3.748 123.741 119.950 0.073 0.000 2.553 89 F HA -0.011 4.518 4.527 0.003 0.000 0.356 89 F C 1.710 177.560 175.800 0.084 0.000 1.142 89 F CA -0.135 57.893 58.000 0.048 0.000 1.322 89 F CB 0.261 39.319 39.000 0.096 0.000 1.126 89 F HN 0.577 nan 8.300 nan 0.000 0.599 90 N N 0.733 119.593 118.700 0.266 0.000 2.571 90 N HA -0.138 4.604 4.740 0.004 0.000 0.189 90 N C 0.215 175.815 175.510 0.150 0.000 1.154 90 N CA 0.939 54.092 53.050 0.171 0.000 0.907 90 N CB -0.720 37.848 38.487 0.136 0.000 0.977 90 N HN 0.632 nan 8.380 nan 0.000 0.449 91 D N -0.855 119.653 120.400 0.180 0.000 2.469 91 D HA 0.081 4.723 4.640 0.004 0.000 0.213 91 D C -0.054 176.327 176.300 0.134 0.000 1.135 91 D CA -0.402 53.673 54.000 0.126 0.000 0.834 91 D CB 0.143 41.001 40.800 0.097 0.000 1.009 91 D HN 0.137 nan 8.370 nan 0.000 0.507 92 I N 1.561 122.251 120.570 0.201 0.000 2.301 92 I HA 0.275 4.447 4.170 0.004 0.000 0.292 92 I C 0.359 176.613 176.117 0.228 0.000 1.046 92 I CA -0.073 61.356 61.300 0.214 0.000 1.282 92 I CB 0.675 38.833 38.000 0.264 0.000 1.409 92 I HN -0.178 nan 8.210 nan 0.000 0.484 93 K N 3.290 123.782 120.400 0.153 0.000 2.439 93 K HA 0.659 4.982 4.320 0.004 0.000 0.260 93 K C 0.519 177.183 176.600 0.107 0.000 1.032 93 K CA -0.076 56.271 56.287 0.100 0.000 0.882 93 K CB 1.881 34.386 32.500 0.009 0.000 1.420 93 K HN 0.691 nan 8.250 nan 0.000 0.455 94 G N 0.404 109.237 108.800 0.056 0.000 2.634 94 G HA2 -0.420 3.542 3.960 0.004 0.000 0.318 94 G HA3 -0.420 3.542 3.960 0.004 0.000 0.318 94 G C 0.970 175.932 174.900 0.103 0.000 1.207 94 G CA 1.341 46.477 45.100 0.059 0.000 0.987 94 G HN 0.522 nan 8.290 nan 0.000 0.547 95 T N 0.636 115.238 114.554 0.080 0.000 2.821 95 T HA 0.073 4.425 4.350 0.004 0.000 0.267 95 T C 1.987 176.747 174.700 0.101 0.000 1.046 95 T CA 2.043 64.191 62.100 0.080 0.000 1.139 95 T CB -0.234 68.674 68.868 0.067 0.000 0.871 95 T HN 0.684 nan 8.240 nan 0.000 0.454 96 E N 0.315 120.589 120.200 0.123 0.000 2.047 96 E HA -0.116 4.237 4.350 0.004 0.000 0.191 96 E C 1.918 178.566 176.600 0.081 0.000 0.987 96 E CA 0.990 57.471 56.400 0.136 0.000 0.799 96 E CB -0.337 29.455 29.700 0.153 0.000 0.752 96 E HN 0.567 nan 8.360 nan 0.000 0.449 97 Y N 1.395 121.699 120.300 0.007 0.000 2.151 97 Y HA -0.250 4.303 4.550 0.004 0.000 0.284 97 Y C 2.260 178.114 175.900 -0.076 0.000 1.166 97 Y CA 1.763 59.852 58.100 -0.018 0.000 1.163 97 Y CB 0.019 38.480 38.460 0.001 0.000 0.974 97 Y HN -0.115 nan 8.280 nan 0.000 0.511 98 S N -0.373 115.372 115.700 0.074 0.000 2.558 98 S HA -0.051 4.422 4.470 0.004 0.000 0.217 98 S C 1.136 175.654 174.600 -0.138 0.000 0.975 98 S CA 0.608 58.781 58.200 -0.046 0.000 0.912 98 S CB -0.084 63.159 63.200 0.072 0.000 0.776 98 S HN 0.492 nan 8.310 nan 0.000 0.526 99 D N 1.037 121.356 120.400 -0.135 0.000 2.194 99 D HA 0.023 4.665 4.640 0.004 0.000 0.204 99 D C 1.900 177.980 176.300 -0.368 0.000 0.964 99 D CA 0.579 54.452 54.000 -0.211 0.000 0.846 99 D CB -0.058 40.630 40.800 -0.186 0.000 0.962 99 D HN 0.178 nan 8.370 nan 0.000 0.490 100 V N 0.978 120.657 119.914 -0.391 0.000 2.302 100 V HA -0.161 3.961 4.120 0.004 0.000 0.243 100 V C 2.453 178.300 176.094 -0.411 0.000 1.036 100 V CA 1.580 63.640 62.300 -0.400 0.000 1.020 100 V CB -0.367 31.266 31.823 -0.316 0.000 0.657 100 V HN 0.203 nan 8.190 nan 0.000 0.453 101 E N 0.856 120.709 120.200 -0.579 0.000 2.049 101 E HA -0.314 4.038 4.350 0.004 0.000 0.198 101 E C 1.886 178.166 176.600 -0.534 0.000 1.007 101 E CA 2.315 58.246 56.400 -0.783 0.000 0.809 101 E CB -0.258 28.826 29.700 -1.026 0.000 0.749 101 E HN 0.704 nan 8.360 nan 0.000 0.450 102 N N -0.995 117.486 118.700 -0.366 0.000 2.381 102 N HA -0.064 4.679 4.740 0.004 0.000 0.182 102 N C 1.356 176.762 175.510 -0.175 0.000 1.025 102 N CA 1.462 54.375 53.050 -0.229 0.000 0.888 102 N CB 0.152 38.545 38.487 -0.156 0.000 0.965 102 N HN 0.125 nan 8.380 nan 0.000 0.438 103 T N 0.111 114.550 114.554 -0.192 0.000 2.976 103 T HA 0.137 4.489 4.350 0.004 0.000 0.257 103 T C 1.833 176.474 174.700 -0.098 0.000 1.051 103 T CA 0.317 62.337 62.100 -0.132 0.000 1.141 103 T CB 0.036 68.807 68.868 -0.162 0.000 0.881 103 T HN 0.086 nan 8.240 nan 0.000 0.461 104 L N 0.439 121.593 121.223 -0.116 0.000 2.046 104 L HA 0.005 4.347 4.340 0.004 0.000 0.208 104 L C 0.501 177.356 176.870 -0.025 0.000 1.077 104 L CA 0.677 55.488 54.840 -0.048 0.000 0.747 104 L CB -0.112 41.929 42.059 -0.030 0.000 0.896 104 L HN 0.280 nan 8.230 nan 0.000 0.432 105 c N -0.147 118.410 118.600 -0.071 0.000 2.814 105 c HA 0.383 4.955 4.570 0.004 0.000 0.269 105 c C -2.261 171.788 174.090 -0.068 0.000 1.090 105 c CA -1.674 54.637 56.329 -0.030 0.000 1.492 105 c CB 0.323 42.861 42.510 0.046 0.000 1.825 105 c HN 0.051 nan 8.230 nan 0.000 0.442 106 P HA 0.105 nan 4.420 nan 0.000 0.267 106 P C 0.906 178.185 177.300 -0.035 0.000 1.200 106 P CA 0.517 63.588 63.100 -0.048 0.000 0.772 106 P CB 0.693 32.376 31.700 -0.028 0.000 0.855 107 S N 1.247 116.923 115.700 -0.041 0.000 2.413 107 S HA -0.201 4.272 4.470 0.004 0.000 0.237 107 S C 1.712 176.306 174.600 -0.009 0.000 1.044 107 S CA 2.055 60.240 58.200 -0.025 0.000 1.024 107 S CB -0.845 62.342 63.200 -0.023 0.000 0.829 107 S HN 0.718 nan 8.310 nan 0.000 0.475 108 S N 0.274 115.969 115.700 -0.008 0.000 2.558 108 S HA 0.191 4.664 4.470 0.004 0.000 0.217 108 S C 0.206 174.807 174.600 0.002 0.000 0.975 108 S CA -0.335 57.864 58.200 -0.002 0.000 0.912 108 S CB -0.045 63.153 63.200 -0.003 0.000 0.776 108 S HN 0.353 nan 8.310 nan 0.000 0.526 109 N N 1.573 120.276 118.700 0.004 0.000 2.328 109 N HA 0.605 5.347 4.740 0.004 0.000 0.299 109 N C -3.233 172.287 175.510 0.018 0.000 1.179 109 N CA -1.821 51.234 53.050 0.010 0.000 0.793 109 N CB 1.078 39.571 38.487 0.010 0.000 1.366 109 N HN -0.022 nan 8.380 nan 0.000 0.493 110 P HA 0.157 nan 4.420 nan 0.000 0.267 110 P C -0.903 176.427 177.300 0.050 0.000 1.205 110 P CA 0.106 63.223 63.100 0.027 0.000 0.765 110 P CB 0.431 32.140 31.700 0.014 0.000 0.828 111 R N 0.919 121.464 120.500 0.074 0.000 2.799 111 R HA 0.899 5.241 4.340 0.004 0.000 0.270 111 R C -1.894 174.471 176.300 0.108 0.000 1.010 111 R CA -1.239 54.938 56.100 0.127 0.000 0.916 111 R CB 1.571 31.998 30.300 0.211 0.000 1.228 111 R HN 0.273 nan 8.270 nan 0.000 0.469 112 V N 0.337 120.264 119.914 0.021 0.000 2.891 112 V HA 0.703 4.825 4.120 0.004 0.000 0.304 112 V C -1.072 174.677 176.094 -0.575 0.000 1.171 112 V CA -0.460 61.759 62.300 -0.136 0.000 0.943 112 V CB 2.037 33.830 31.823 -0.050 0.000 1.037 112 V HN 1.111 nan 8.190 nan 0.000 0.427 113 A N 5.243 127.661 122.820 -0.671 0.000 2.354 113 A HA 0.775 5.097 4.320 0.004 0.000 0.269 113 A C -0.136 177.101 177.584 -0.578 0.000 1.109 113 A CA -0.327 51.125 52.037 -0.975 0.000 0.800 113 A CB 0.679 19.392 19.000 -0.479 0.000 1.045 113 A HN 0.817 nan 8.150 nan 0.000 0.489 114 K N 2.998 123.018 120.400 -0.634 0.000 2.803 114 K HA 0.342 4.664 4.320 0.004 0.000 0.229 114 K C -3.051 173.363 176.600 -0.311 0.000 1.084 114 K CA -1.553 54.469 56.287 -0.441 0.000 1.063 114 K CB 1.314 33.479 32.500 -0.559 0.000 1.254 114 K HN 0.399 nan 8.250 nan 0.000 0.551 115 P HA 0.004 nan 4.420 nan 0.000 0.266 115 P C -0.411 176.835 177.300 -0.090 0.000 1.195 115 P CA 0.127 63.173 63.100 -0.090 0.000 0.768 115 P CB 0.519 32.199 31.700 -0.032 0.000 0.838 116 I N 3.309 123.784 120.570 -0.159 0.000 2.308 116 I HA 0.081 4.254 4.170 0.004 0.000 0.293 116 I C 1.007 176.985 176.117 -0.233 0.000 1.078 116 I CA 0.002 61.109 61.300 -0.321 0.000 1.292 116 I CB 0.041 37.682 38.000 -0.598 0.000 1.423 116 I HN 0.223 nan 8.210 nan 0.000 0.493 117 N N 7.674 126.302 118.700 -0.120 0.000 2.509 117 N HA 0.093 4.835 4.740 0.004 0.000 0.239 117 N C -0.931 174.736 175.510 0.263 0.000 1.215 117 N CA 0.205 53.302 53.050 0.078 0.000 0.882 117 N CB -0.149 38.413 38.487 0.125 0.000 1.189 117 N HN 0.565 nan 8.380 nan 0.000 0.490 118 Y N -2.187 118.248 120.300 0.225 0.000 2.689 118 Y HA 0.329 4.882 4.550 0.004 0.000 0.333 118 Y C -0.368 175.722 175.900 0.317 0.000 1.208 118 Y CA -1.678 56.557 58.100 0.224 0.000 1.055 118 Y CB 0.498 39.079 38.460 0.202 0.000 1.304 118 Y HN -0.074 nan 8.280 nan 0.000 0.455 119 N N -0.422 118.489 118.700 0.353 0.000 2.413 119 N HA 0.419 5.161 4.740 0.004 0.000 0.266 119 N C 0.324 175.681 175.510 -0.257 0.000 1.238 119 N CA -0.385 52.730 53.050 0.108 0.000 0.972 119 N CB 1.766 40.294 38.487 0.069 0.000 1.210 119 N HN 1.056 nan 8.380 nan 0.000 0.547 120 G N 0.297 108.616 108.800 -0.801 0.000 3.518 120 G HA2 0.222 4.184 3.960 0.004 0.000 0.273 120 G HA3 0.222 4.184 3.960 0.004 0.000 0.273 120 G C 0.330 174.985 174.900 -0.408 0.000 1.199 120 G CA -0.404 44.049 45.100 -1.078 0.000 0.899 120 G HN 0.395 nan 8.290 nan 0.000 0.533 121 L N -0.251 120.866 121.223 -0.177 0.000 2.350 121 L HA 0.285 4.627 4.340 0.004 0.000 0.275 121 L C 1.332 178.175 176.870 -0.046 0.000 1.099 121 L CA -1.266 53.512 54.840 -0.103 0.000 0.808 121 L CB 0.740 42.797 42.059 -0.002 0.000 1.149 121 L HN 0.045 nan 8.230 nan 0.000 0.442 122 Y N 2.378 122.673 120.300 -0.010 0.000 2.114 122 Y HA -0.170 4.382 4.550 0.003 0.000 0.282 122 Y C -0.305 175.590 175.900 -0.008 0.000 1.165 122 Y CA 1.413 59.504 58.100 -0.014 0.000 1.148 122 Y CB -1.851 36.604 38.460 -0.007 0.000 0.972 122 Y HN 0.564 nan 8.280 nan 0.000 0.504 123 P HA -0.176 nan 4.420 nan 0.000 0.216 123 P C 1.676 179.007 177.300 0.052 0.000 1.157 123 P CA 2.895 66.046 63.100 0.086 0.000 0.880 123 P CB -0.167 31.576 31.700 0.072 0.000 0.791 124 T N -0.381 114.203 114.554 0.050 0.000 2.708 124 T HA -0.119 4.233 4.350 0.004 0.000 0.266 124 T C 1.783 176.472 174.700 -0.018 0.000 1.037 124 T CA 1.133 63.248 62.100 0.024 0.000 1.146 124 T CB -1.002 67.905 68.868 0.065 0.000 0.865 124 T HN 0.060 nan 8.240 nan 0.000 0.435 125 L N 0.517 121.763 121.223 0.039 0.000 2.083 125 L HA -0.099 4.244 4.340 0.004 0.000 0.209 125 L C 2.742 179.613 176.870 0.002 0.000 1.083 125 L CA 1.379 56.240 54.840 0.034 0.000 0.752 125 L CB -0.526 41.617 42.059 0.141 0.000 0.899 125 L HN 0.342 nan 8.230 nan 0.000 0.433 126 E N -0.071 120.142 120.200 0.021 0.000 2.047 126 E HA -0.240 4.112 4.350 0.004 0.000 0.191 126 E C 2.181 178.768 176.600 -0.022 0.000 0.987 126 E CA 0.997 57.396 56.400 -0.002 0.000 0.799 126 E CB 0.019 29.720 29.700 0.001 0.000 0.752 126 E HN 0.286 nan 8.360 nan 0.000 0.449 127 K N 0.850 121.234 120.400 -0.027 0.000 2.020 127 K HA -0.194 4.129 4.320 0.004 0.000 0.212 127 K C 2.010 178.569 176.600 -0.069 0.000 1.050 127 K CA 1.241 57.504 56.287 -0.039 0.000 0.929 127 K CB 0.119 32.598 32.500 -0.035 0.000 0.714 127 K HN -0.081 nan 8.250 nan 0.000 0.443 128 K N -0.180 120.140 120.400 -0.134 0.000 2.147 128 K HA -0.093 4.230 4.320 0.004 0.000 0.205 128 K C 1.917 178.469 176.600 -0.081 0.000 1.049 128 K CA 1.145 57.329 56.287 -0.171 0.000 0.936 128 K CB -0.176 32.077 32.500 -0.411 0.000 0.722 128 K HN 0.187 nan 8.250 nan 0.000 0.446 129 A N 0.463 123.250 122.820 -0.055 0.000 2.168 129 A HA 0.140 4.462 4.320 0.004 0.000 0.215 129 A C 1.390 178.966 177.584 -0.014 0.000 1.152 129 A CA 1.166 53.193 52.037 -0.016 0.000 0.716 129 A CB -0.429 18.565 19.000 -0.009 0.000 0.794 129 A HN 0.406 nan 8.150 nan 0.000 0.465 130 G N -1.227 107.561 108.800 -0.021 0.000 2.147 130 G HA2 -0.094 3.869 3.960 0.004 0.000 0.244 130 G HA3 -0.094 3.869 3.960 0.004 0.000 0.244 130 G C 0.208 175.099 174.900 -0.015 0.000 1.005 130 G CA 0.589 45.681 45.100 -0.015 0.000 0.713 130 G HN 1.753 nan 8.290 nan 0.000 0.515 131 V N -3.686 116.217 119.914 -0.018 0.000 2.815 131 V HA 0.862 4.984 4.120 0.004 0.000 0.314 131 V C 1.213 177.296 176.094 -0.018 0.000 1.064 131 V CA 0.289 62.577 62.300 -0.020 0.000 0.952 131 V CB 1.411 33.218 31.823 -0.028 0.000 1.020 131 V HN 0.162 nan 8.190 nan 0.000 0.439 132 T N 1.502 116.046 114.554 -0.018 0.000 2.777 132 T HA 0.010 4.362 4.350 0.004 0.000 0.266 132 T C 0.854 175.542 174.700 -0.020 0.000 1.040 132 T CA 1.886 63.977 62.100 -0.015 0.000 1.141 132 T CB -0.081 68.780 68.868 -0.013 0.000 0.868 132 T HN 1.014 nan 8.240 nan 0.000 0.444 133 S N -0.063 115.619 115.700 -0.030 0.000 2.569 133 S HA 0.375 4.847 4.470 0.004 0.000 0.280 133 S C 0.758 175.319 174.600 -0.065 0.000 1.111 133 S CA -1.052 57.121 58.200 -0.045 0.000 0.887 133 S CB 1.512 64.688 63.200 -0.041 0.000 1.095 133 S HN 0.357 nan 8.310 nan 0.000 0.476 134 R N 2.224 122.664 120.500 -0.101 0.000 2.280 134 R HA -0.008 4.334 4.340 0.004 0.000 0.207 134 R C 0.927 177.156 176.300 -0.119 0.000 1.043 134 R CA 1.235 57.260 56.100 -0.126 0.000 1.006 134 R CB -0.877 29.294 30.300 -0.214 0.000 0.885 134 R HN 0.677 nan 8.270 nan 0.000 0.467 135 N N 1.820 120.462 118.700 -0.096 0.000 2.573 135 N HA -0.163 4.579 4.740 0.004 0.000 0.187 135 N C 0.709 176.180 175.510 -0.065 0.000 1.107 135 N CA 0.993 53.997 53.050 -0.077 0.000 0.918 135 N CB -0.046 38.411 38.487 -0.050 0.000 0.966 135 N HN 0.508 nan 8.380 nan 0.000 0.448 136 E N -0.224 119.939 120.200 -0.061 0.000 2.299 136 E HA 0.075 4.427 4.350 0.004 0.000 0.193 136 E C -0.247 176.316 176.600 -0.062 0.000 0.998 136 E CA 0.203 56.572 56.400 -0.051 0.000 0.851 136 E CB 0.452 30.129 29.700 -0.039 0.000 0.795 136 E HN 0.107 nan 8.360 nan 0.000 0.492 137 V N 3.098 122.964 119.914 -0.080 0.000 2.389 137 V HA 0.035 4.157 4.120 0.004 0.000 0.264 137 V C 0.219 176.234 176.094 -0.131 0.000 1.049 137 V CA -0.100 62.146 62.300 -0.090 0.000 0.932 137 V CB 0.770 32.541 31.823 -0.087 0.000 1.011 137 V HN 0.146 nan 8.190 nan 0.000 0.475 138 Q N 3.170 122.892 119.800 -0.130 0.000 2.394 138 Q HA 0.413 4.755 4.340 0.004 0.000 0.248 138 Q C -0.892 174.947 176.000 -0.267 0.000 0.992 138 Q CA -0.529 55.156 55.803 -0.196 0.000 0.888 138 Q CB 1.237 29.891 28.738 -0.140 0.000 1.257 138 Q HN 0.412 nan 8.270 nan 0.000 0.462 139 L N 0.114 121.052 121.223 -0.475 0.000 2.319 139 L HA 0.836 5.178 4.340 0.004 0.000 0.267 139 L C 0.032 176.617 176.870 -0.475 0.000 1.011 139 L CA 0.134 54.653 54.840 -0.535 0.000 0.818 139 L CB 2.083 43.633 42.059 -0.850 0.000 1.316 139 L HN 0.805 nan 8.230 nan 0.000 0.432 140 G N 1.130 109.773 108.800 -0.261 0.000 2.350 140 G HA2 0.185 4.147 3.960 0.004 0.000 0.305 140 G HA3 0.185 4.147 3.960 0.004 0.000 0.305 140 G C 0.053 174.874 174.900 -0.132 0.000 1.479 140 G CA -0.702 44.323 45.100 -0.125 0.000 0.949 140 G HN 0.325 nan 8.290 nan 0.000 0.651 141 I N 0.349 120.795 120.570 -0.208 0.000 2.315 141 I HA -0.112 4.061 4.170 0.004 0.000 0.248 141 I C 2.790 178.828 176.117 -0.132 0.000 1.117 141 I CA 1.541 62.714 61.300 -0.213 0.000 1.404 141 I CB -0.541 37.156 38.000 -0.504 0.000 1.071 141 I HN 0.608 nan 8.210 nan 0.000 0.419 142 Q N 1.172 120.896 119.800 -0.127 0.000 2.079 142 Q HA -0.129 4.213 4.340 0.004 0.000 0.200 142 Q C 2.309 178.275 176.000 -0.058 0.000 0.974 142 Q CA 1.424 57.177 55.803 -0.083 0.000 0.840 142 Q CB -0.105 28.590 28.738 -0.072 0.000 0.898 142 Q HN 0.479 nan 8.270 nan 0.000 0.430 143 I N 0.563 121.096 120.570 -0.061 0.000 2.179 143 I HA -0.305 3.867 4.170 0.004 0.000 0.242 143 I C 2.379 178.487 176.117 -0.015 0.000 1.088 143 I CA 0.681 61.954 61.300 -0.046 0.000 1.357 143 I CB -0.279 37.678 38.000 -0.072 0.000 1.051 143 I HN 0.199 nan 8.210 nan 0.000 0.409 144 L N 0.115 121.336 121.223 -0.004 0.000 2.012 144 L HA -0.238 4.104 4.340 0.004 0.000 0.210 144 L C 2.662 179.565 176.870 0.055 0.000 1.073 144 L CA 2.119 56.996 54.840 0.062 0.000 0.748 144 L CB -0.691 41.415 42.059 0.078 0.000 0.891 144 L HN 0.181 nan 8.230 nan 0.000 0.431 145 S N -1.425 114.277 115.700 0.003 0.000 2.356 145 S HA -0.200 4.273 4.470 0.004 0.000 0.223 145 S C 2.116 176.690 174.600 -0.044 0.000 1.032 145 S CA 1.695 59.877 58.200 -0.030 0.000 1.005 145 S CB -0.449 62.721 63.200 -0.051 0.000 0.867 145 S HN 0.652 nan 8.310 nan 0.000 0.449 146 S N 1.310 116.987 115.700 -0.039 0.000 2.370 146 S HA -0.111 4.362 4.470 0.004 0.000 0.226 146 S C 1.553 176.117 174.600 -0.061 0.000 1.033 146 S CA 1.483 59.656 58.200 -0.045 0.000 1.011 146 S CB -0.670 62.509 63.200 -0.035 0.000 0.852 146 S HN 0.581 nan 8.310 nan 0.000 0.457 147 D N 1.387 121.762 120.400 -0.041 0.000 2.117 147 D HA -0.010 4.633 4.640 0.004 0.000 0.197 147 D C 1.794 177.937 176.300 -0.262 0.000 0.987 147 D CA 0.720 54.680 54.000 -0.067 0.000 0.829 147 D CB -0.372 40.496 40.800 0.114 0.000 0.961 147 D HN 0.356 nan 8.370 nan 0.000 0.460 148 I N 0.580 120.997 120.570 -0.255 0.000 2.208 148 I HA -0.192 3.981 4.170 0.004 0.000 0.245 148 I C 2.449 178.401 176.117 -0.274 0.000 1.097 148 I CA 1.394 62.473 61.300 -0.368 0.000 1.363 148 I CB -0.477 37.411 38.000 -0.186 0.000 1.051 148 I HN 0.034 nan 8.210 nan 0.000 0.413 149 G N 0.701 109.400 108.800 -0.168 0.000 2.422 149 G HA2 -0.189 3.773 3.960 0.004 0.000 0.218 149 G HA3 -0.189 3.773 3.960 0.004 0.000 0.218 149 G C 1.699 176.528 174.900 -0.118 0.000 1.140 149 G CA 0.311 45.341 45.100 -0.117 0.000 0.775 149 G HN 0.330 nan 8.290 nan 0.000 0.545 150 K N -0.539 119.775 120.400 -0.145 0.000 2.439 150 K HA 0.236 4.559 4.320 0.004 0.000 0.197 150 K C 1.757 178.252 176.600 -0.174 0.000 1.041 150 K CA 0.425 56.642 56.287 -0.118 0.000 0.970 150 K CB 0.080 32.521 32.500 -0.098 0.000 0.773 150 K HN 0.374 nan 8.250 nan 0.000 0.479 151 I N -1.511 118.862 120.570 -0.328 0.000 4.033 151 I HA -0.032 4.141 4.170 0.004 0.000 0.296 151 I C 0.665 176.603 176.117 -0.299 0.000 1.210 151 I CA -0.149 60.844 61.300 -0.512 0.000 1.341 151 I CB 0.617 38.084 38.000 -0.889 0.000 1.369 151 I HN -0.153 nan 8.210 nan 0.000 0.453 152 S N 1.070 116.621 115.700 -0.248 0.000 2.515 152 S HA 0.267 4.739 4.470 0.004 0.000 0.285 152 S C 1.137 175.744 174.600 0.011 0.000 1.265 152 S CA 0.845 58.982 58.200 -0.105 0.000 1.079 152 S CB 0.146 63.271 63.200 -0.124 0.000 0.877 152 S HN 0.698 nan 8.310 nan 0.000 0.493 153 G N 3.778 112.652 108.800 0.125 0.000 2.168 153 G HA2 -0.197 3.765 3.960 0.004 0.000 0.263 153 G HA3 -0.197 3.765 3.960 0.004 0.000 0.263 153 G C -0.031 175.063 174.900 0.324 0.000 0.977 153 G CA 0.216 45.476 45.100 0.267 0.000 0.659 153 G HN 0.708 nan 8.290 nan 0.000 0.533 154 Q N -0.053 119.865 119.800 0.196 0.000 2.257 154 Q HA 0.512 4.854 4.340 0.004 0.000 0.255 154 Q C 1.485 177.571 176.000 0.144 0.000 0.920 154 Q CA 0.189 56.108 55.803 0.193 0.000 0.927 154 Q CB 1.396 30.237 28.738 0.172 0.000 1.229 154 Q HN 0.303 nan 8.270 nan 0.000 0.433 155 G N 1.673 110.576 108.800 0.172 0.000 2.422 155 G HA2 -0.141 3.821 3.960 0.004 0.000 0.218 155 G HA3 -0.141 3.821 3.960 0.004 0.000 0.218 155 G C 0.585 175.439 174.900 -0.076 0.000 1.140 155 G CA 0.632 45.766 45.100 0.057 0.000 0.775 155 G HN 0.506 nan 8.290 nan 0.000 0.545 156 S N -0.669 115.026 115.700 -0.007 0.000 2.575 156 S HA 0.699 5.172 4.470 0.004 0.000 0.278 156 S C -1.106 173.519 174.600 0.042 0.000 1.139 156 S CA -1.021 57.119 58.200 -0.099 0.000 0.954 156 S CB 1.029 64.190 63.200 -0.066 0.000 1.054 156 S HN 0.661 nan 8.310 nan 0.000 0.483 157 F N 0.194 120.140 119.950 -0.007 0.000 2.654 157 F HA 0.716 5.246 4.527 0.004 0.000 0.308 157 F C -0.265 175.550 175.800 0.026 0.000 1.108 157 F CA -0.912 57.090 58.000 0.004 0.000 0.957 157 F CB 1.063 40.059 39.000 -0.007 0.000 1.309 157 F HN 0.441 nan 8.300 nan 0.000 0.446 158 T N 0.575 115.274 114.554 0.242 0.000 2.868 158 T HA 0.186 4.538 4.350 0.004 0.000 0.292 158 T C 0.918 175.788 174.700 0.283 0.000 1.028 158 T CA -0.122 62.075 62.100 0.163 0.000 1.059 158 T CB 0.768 69.706 68.868 0.116 0.000 0.991 158 T HN 0.827 nan 8.240 nan 0.000 0.531 159 E N 1.625 121.947 120.200 0.203 0.000 2.268 159 E HA -0.121 4.231 4.350 0.004 0.000 0.195 159 E C 1.906 178.624 176.600 0.196 0.000 0.995 159 E CA 0.767 57.334 56.400 0.278 0.000 0.836 159 E CB 0.110 29.946 29.700 0.227 0.000 0.763 159 E HN 0.528 nan 8.360 nan 0.000 0.491 160 K N 1.472 121.948 120.400 0.126 0.000 2.057 160 K HA -0.133 4.189 4.320 0.004 0.000 0.206 160 K C 2.194 178.859 176.600 0.109 0.000 1.050 160 K CA 1.214 57.550 56.287 0.082 0.000 0.935 160 K CB -0.098 32.434 32.500 0.054 0.000 0.715 160 K HN 0.201 nan 8.250 nan 0.000 0.439 161 I N -1.963 118.691 120.570 0.139 0.000 2.617 161 I HA -0.041 4.131 4.170 0.004 0.000 0.256 161 I C 2.119 178.317 176.117 0.134 0.000 1.167 161 I CA 1.090 62.457 61.300 0.112 0.000 1.469 161 I CB -0.277 37.774 38.000 0.084 0.000 1.098 161 I HN 0.182 nan 8.210 nan 0.000 0.436 162 E N 2.002 122.330 120.200 0.214 0.000 2.072 162 E HA -0.193 4.160 4.350 0.004 0.000 0.191 162 E C 2.316 179.092 176.600 0.293 0.000 0.985 162 E CA 1.338 57.884 56.400 0.242 0.000 0.801 162 E CB -0.063 29.901 29.700 0.441 0.000 0.750 162 E HN 0.632 nan 8.360 nan 0.000 0.452 163 A N 0.859 123.840 122.820 0.268 0.000 1.968 163 A HA -0.120 4.203 4.320 0.004 0.000 0.217 163 A C 1.996 179.650 177.584 0.117 0.000 1.169 163 A CA 1.195 53.358 52.037 0.209 0.000 0.638 163 A CB -0.207 18.830 19.000 0.063 0.000 0.812 163 A HN 0.095 nan 8.150 nan 0.000 0.446 164 K N -1.272 119.183 120.400 0.091 0.000 2.026 164 K HA -0.114 4.208 4.320 0.004 0.000 0.208 164 K C 1.727 178.354 176.600 0.045 0.000 1.048 164 K CA 1.627 57.943 56.287 0.048 0.000 0.929 164 K CB -0.355 32.170 32.500 0.043 0.000 0.713 164 K HN 0.494 nan 8.250 nan 0.000 0.439 165 F N 1.652 121.570 119.950 -0.054 0.000 2.095 165 F HA -0.194 4.335 4.527 0.004 0.000 0.298 165 F C 1.584 177.336 175.800 -0.079 0.000 1.104 165 F CA 1.477 59.413 58.000 -0.106 0.000 1.232 165 F CB -0.328 38.548 39.000 -0.206 0.000 0.987 165 F HN -0.078 nan 8.300 nan 0.000 0.475 166 L N -0.289 120.761 121.223 -0.288 0.000 2.141 166 L HA -0.191 4.151 4.340 0.004 0.000 0.209 166 L C 2.490 179.262 176.870 -0.164 0.000 1.094 166 L CA 0.809 55.459 54.840 -0.317 0.000 0.763 166 L CB -0.648 41.451 42.059 0.068 0.000 0.908 166 L HN 0.249 nan 8.230 nan 0.000 0.437 167 L N -1.126 120.061 121.223 -0.060 0.000 2.046 167 L HA -0.190 4.152 4.340 0.004 0.000 0.208 167 L C 2.468 179.283 176.870 -0.092 0.000 1.077 167 L CA 0.858 55.687 54.840 -0.019 0.000 0.747 167 L CB -0.427 41.620 42.059 -0.020 0.000 0.896 167 L HN 0.048 nan 8.230 nan 0.000 0.432 168 V N -0.195 119.629 119.914 -0.151 0.000 2.307 168 V HA -0.263 3.859 4.120 0.004 0.000 0.245 168 V C 2.681 178.668 176.094 -0.179 0.000 1.045 168 V CA 1.832 64.037 62.300 -0.160 0.000 1.024 168 V CB -0.906 30.839 31.823 -0.129 0.000 0.651 168 V HN 0.472 nan 8.190 nan 0.000 0.449 169 A N -0.109 122.505 122.820 -0.344 0.000 1.898 169 A HA -0.109 4.213 4.320 0.004 0.000 0.216 169 A C 2.172 179.661 177.584 -0.157 0.000 1.181 169 A CA 1.651 53.498 52.037 -0.316 0.000 0.620 169 A CB -0.529 18.043 19.000 -0.714 0.000 0.819 169 A HN 0.496 nan 8.150 nan 0.000 0.442 170 I N -0.503 119.984 120.570 -0.138 0.000 2.286 170 I HA -0.309 3.863 4.170 0.004 0.000 0.248 170 I C 2.738 178.851 176.117 -0.006 0.000 1.115 170 I CA 1.464 62.726 61.300 -0.064 0.000 1.392 170 I CB -0.338 37.636 38.000 -0.044 0.000 1.065 170 I HN 0.442 nan 8.210 nan 0.000 0.418 171 Q N -0.059 119.745 119.800 0.006 0.000 2.137 171 Q HA -0.047 4.295 4.340 0.004 0.000 0.198 171 Q C 2.176 178.200 176.000 0.039 0.000 0.960 171 Q CA 1.151 56.967 55.803 0.023 0.000 0.847 171 Q CB 0.017 28.743 28.738 -0.021 0.000 0.915 171 Q HN 0.510 nan 8.270 nan 0.000 0.448 172 M N -0.525 119.099 119.600 0.039 0.000 2.595 172 M HA -0.034 4.448 4.480 0.004 0.000 0.248 172 M C 1.255 177.652 176.300 0.162 0.000 1.119 172 M CA 0.500 55.876 55.300 0.127 0.000 1.079 172 M CB 0.606 33.271 32.600 0.108 0.000 1.472 172 M HN 0.030 nan 8.290 nan 0.000 0.501 173 V N -2.191 117.764 119.914 0.068 0.000 3.097 173 V HA 0.039 4.162 4.120 0.004 0.000 0.223 173 V C 1.949 177.991 176.094 -0.087 0.000 1.199 173 V CA 0.818 63.124 62.300 0.009 0.000 1.260 173 V CB 0.132 32.011 31.823 0.094 0.000 1.155 173 V HN 0.188 nan 8.190 nan 0.000 0.509 174 S N 0.091 115.749 115.700 -0.070 0.000 2.345 174 S HA -0.156 4.317 4.470 0.004 0.000 0.220 174 S C 1.901 176.418 174.600 -0.138 0.000 1.031 174 S CA 1.472 59.601 58.200 -0.119 0.000 0.996 174 S CB -0.244 62.884 63.200 -0.121 0.000 0.882 174 S HN 0.530 nan 8.310 nan 0.000 0.445 175 E N 1.500 121.669 120.200 -0.053 0.000 2.106 175 E HA -0.006 4.346 4.350 0.004 0.000 0.192 175 E C 2.238 178.874 176.600 0.061 0.000 0.984 175 E CA 0.977 57.390 56.400 0.021 0.000 0.806 175 E CB -0.451 29.304 29.700 0.093 0.000 0.750 175 E HN 0.485 nan 8.360 nan 0.000 0.458 176 A N 1.320 124.158 122.820 0.031 0.000 1.969 176 A HA 0.020 4.342 4.320 0.004 0.000 0.218 176 A C 2.364 179.912 177.584 -0.060 0.000 1.169 176 A CA 1.610 53.674 52.037 0.045 0.000 0.635 176 A CB -0.325 18.733 19.000 0.097 0.000 0.810 176 A HN 0.247 nan 8.150 nan 0.000 0.445 177 A N -0.091 122.635 122.820 -0.158 0.000 1.929 177 A HA -0.070 4.252 4.320 0.004 0.000 0.216 177 A C 2.221 179.680 177.584 -0.207 0.000 1.176 177 A CA 1.278 53.188 52.037 -0.211 0.000 0.628 177 A CB -0.347 18.506 19.000 -0.245 0.000 0.816 177 A HN 0.531 nan 8.150 nan 0.000 0.444 178 R N -1.949 118.371 120.500 -0.301 0.000 2.090 178 R HA 0.045 4.387 4.340 0.004 0.000 0.228 178 R C -0.594 175.340 176.300 -0.610 0.000 1.110 178 R CA 0.714 56.473 56.100 -0.570 0.000 0.973 178 R CB -0.098 29.571 30.300 -1.052 0.000 0.869 178 R HN 0.456 nan 8.270 nan 0.000 0.440 179 F N 0.643 120.547 119.950 -0.076 0.000 2.403 179 F HA 0.312 4.841 4.527 0.004 0.000 0.355 179 F C 0.877 176.716 175.800 0.064 0.000 1.119 179 F CA -0.874 57.150 58.000 0.040 0.000 1.007 179 F CB 1.673 40.725 39.000 0.086 0.000 1.194 179 F HN -0.314 nan 8.300 nan 0.000 0.443 180 K N 1.778 122.311 120.400 0.221 0.000 2.211 180 K HA -0.253 4.070 4.320 0.004 0.000 0.204 180 K C 1.580 178.301 176.600 0.202 0.000 1.047 180 K CA 1.501 57.885 56.287 0.162 0.000 0.935 180 K CB -0.136 32.442 32.500 0.131 0.000 0.728 180 K HN 0.677 nan 8.250 nan 0.000 0.452 181 Y N 1.616 122.021 120.300 0.174 0.000 2.181 181 Y HA -0.183 4.369 4.550 0.003 0.000 0.288 181 Y C 1.866 177.823 175.900 0.095 0.000 1.146 181 Y CA 1.342 59.510 58.100 0.113 0.000 1.164 181 Y CB -0.106 38.414 38.460 0.101 0.000 0.982 181 Y HN -0.075 nan 8.280 nan 0.000 0.515 182 I N 0.006 120.679 120.570 0.173 0.000 2.286 182 I HA -0.244 3.929 4.170 0.004 0.000 0.245 182 I C 2.509 178.672 176.117 0.078 0.000 1.104 182 I CA 1.612 62.966 61.300 0.090 0.000 1.397 182 I CB -0.523 37.585 38.000 0.180 0.000 1.072 182 I HN 0.294 nan 8.210 nan 0.000 0.417 183 E N 1.474 121.746 120.200 0.120 0.000 2.070 183 E HA -0.274 4.078 4.350 0.004 0.000 0.197 183 E C 1.749 178.413 176.600 0.107 0.000 1.004 183 E CA 1.615 58.119 56.400 0.173 0.000 0.805 183 E CB 0.012 29.770 29.700 0.096 0.000 0.744 183 E HN 0.448 nan 8.360 nan 0.000 0.451 184 N N 0.300 118.988 118.700 -0.020 0.000 2.396 184 N HA -0.111 4.632 4.740 0.004 0.000 0.180 184 N C 1.710 177.095 175.510 -0.209 0.000 1.028 184 N CA 0.621 53.614 53.050 -0.095 0.000 0.893 184 N CB -0.126 38.291 38.487 -0.117 0.000 0.967 184 N HN 0.243 nan 8.380 nan 0.000 0.440 185 Q N 0.365 119.978 119.800 -0.311 0.000 2.119 185 Q HA 0.008 4.350 4.340 0.004 0.000 0.201 185 Q C 2.121 177.848 176.000 -0.455 0.000 0.972 185 Q CA 0.650 56.200 55.803 -0.421 0.000 0.847 185 Q CB -0.362 28.165 28.738 -0.351 0.000 0.903 185 Q HN 0.211 nan 8.270 nan 0.000 0.433 186 V N 1.314 121.165 119.914 -0.105 0.000 2.358 186 V HA -0.238 3.885 4.120 0.004 0.000 0.246 186 V C 2.206 178.329 176.094 0.049 0.000 1.047 186 V CA 1.722 64.033 62.300 0.018 0.000 1.035 186 V CB -0.374 31.452 31.823 0.005 0.000 0.658 186 V HN 0.318 nan 8.190 nan 0.000 0.452 187 K N -0.483 119.956 120.400 0.065 0.000 2.103 187 K HA -0.098 4.224 4.320 0.004 0.000 0.204 187 K C 2.274 178.887 176.600 0.021 0.000 1.052 187 K CA 1.588 57.932 56.287 0.095 0.000 0.945 187 K CB -0.407 32.107 32.500 0.023 0.000 0.722 187 K HN 0.395 nan 8.250 nan 0.000 0.443 188 T N 1.646 116.146 114.554 -0.090 0.000 2.720 188 T HA -0.088 4.264 4.350 0.004 0.000 0.268 188 T C 1.128 175.756 174.700 -0.120 0.000 1.037 188 T CA 1.148 63.173 62.100 -0.125 0.000 1.144 188 T CB -0.096 68.650 68.868 -0.204 0.000 0.864 188 T HN 0.214 nan 8.240 nan 0.000 0.444 189 N N 0.489 119.063 118.700 -0.210 0.000 2.451 189 N HA 0.160 4.902 4.740 0.004 0.000 0.264 189 N C 0.459 175.962 175.510 -0.011 0.000 1.167 189 N CA -0.137 52.805 53.050 -0.180 0.000 0.898 189 N CB 0.110 38.318 38.487 -0.465 0.000 1.176 189 N HN 0.242 nan 8.380 nan 0.000 0.507 190 F N 1.775 121.671 119.950 -0.090 0.000 2.202 190 F HA -0.086 4.444 4.527 0.005 0.000 0.301 190 F C 1.046 176.840 175.800 -0.009 0.000 1.082 190 F CA 1.314 59.286 58.000 -0.048 0.000 1.313 190 F CB 0.131 39.109 39.000 -0.036 0.000 1.024 190 F HN 0.046 nan 8.300 nan 0.000 0.495 191 N N -0.171 118.581 118.700 0.086 0.000 2.320 191 N HA 0.150 4.893 4.740 0.004 0.000 0.237 191 N C -0.799 174.709 175.510 -0.004 0.000 1.129 191 N CA -0.245 52.820 53.050 0.024 0.000 0.854 191 N CB 0.226 38.758 38.487 0.075 0.000 1.083 191 N HN 0.270 nan 8.380 nan 0.000 0.504 192 R N -1.849 118.649 120.500 -0.005 0.000 2.752 192 R HA 0.435 4.777 4.340 0.004 0.000 0.271 192 R C -1.812 174.529 176.300 0.068 0.000 1.026 192 R CA -0.914 55.199 56.100 0.022 0.000 0.901 192 R CB 0.783 31.101 30.300 0.031 0.000 1.243 192 R HN -0.209 nan 8.270 nan 0.000 0.463 193 D N 1.408 121.839 120.400 0.052 0.000 2.302 193 D HA 0.378 5.020 4.640 0.004 0.000 0.248 193 D C -0.493 175.891 176.300 0.139 0.000 1.094 193 D CA 0.263 54.289 54.000 0.043 0.000 0.897 193 D CB 0.867 41.659 40.800 -0.015 0.000 1.200 193 D HN 0.410 nan 8.370 nan 0.000 0.429 194 F N -1.732 118.184 119.950 -0.056 0.000 2.613 194 F HA 0.584 5.113 4.527 0.004 0.000 0.310 194 F C -0.726 175.047 175.800 -0.045 0.000 1.085 194 F CA -1.046 56.925 58.000 -0.048 0.000 0.945 194 F CB 1.158 40.127 39.000 -0.052 0.000 1.298 194 F HN 0.003 nan 8.300 nan 0.000 0.455 195 S N 3.610 119.364 115.700 0.089 0.000 2.499 195 S HA 0.453 4.925 4.470 0.004 0.000 0.279 195 S C -2.540 172.100 174.600 0.066 0.000 1.219 195 S CA -1.106 57.082 58.200 -0.021 0.000 1.062 195 S CB 0.769 63.973 63.200 0.005 0.000 0.978 195 S HN 0.514 nan 8.310 nan 0.000 0.489 196 P HA 0.074 nan 4.420 nan 0.000 0.264 196 P C -0.515 176.836 177.300 0.086 0.000 1.193 196 P CA -0.355 62.793 63.100 0.080 0.000 0.763 196 P CB 0.198 31.880 31.700 -0.029 0.000 0.810 197 N N 2.037 120.813 118.700 0.127 0.000 2.364 197 N HA 0.023 4.765 4.740 0.004 0.000 0.264 197 N C 0.498 176.040 175.510 0.053 0.000 1.263 197 N CA -0.144 52.956 53.050 0.083 0.000 0.959 197 N CB -0.213 38.331 38.487 0.095 0.000 1.204 197 N HN 0.156 nan 8.380 nan 0.000 0.550 198 D N -1.127 119.291 120.400 0.030 0.000 2.219 198 D HA -0.127 4.515 4.640 0.004 0.000 0.205 198 D C 1.338 177.638 176.300 0.001 0.000 0.970 198 D CA 1.092 55.097 54.000 0.008 0.000 0.851 198 D CB -0.098 40.705 40.800 0.004 0.000 0.943 198 D HN 0.701 nan 8.370 nan 0.000 0.488 199 K N 0.595 120.994 120.400 -0.001 0.000 2.155 199 K HA -0.058 4.265 4.320 0.004 0.000 0.203 199 K C 1.831 178.403 176.600 -0.047 0.000 1.052 199 K CA 0.497 56.743 56.287 -0.069 0.000 0.948 199 K CB 0.158 32.526 32.500 -0.221 0.000 0.728 199 K HN -0.103 nan 8.250 nan 0.000 0.448 200 V N 1.851 121.815 119.914 0.084 0.000 2.295 200 V HA -0.261 3.861 4.120 0.004 0.000 0.246 200 V C 2.290 178.357 176.094 -0.046 0.000 1.049 200 V CA 1.609 63.958 62.300 0.081 0.000 1.024 200 V CB -0.322 31.584 31.823 0.139 0.000 0.648 200 V HN 0.348 nan 8.190 nan 0.000 0.447 201 L N -0.190 121.005 121.223 -0.047 0.000 2.093 201 L HA -0.191 4.151 4.340 0.004 0.000 0.208 201 L C 2.326 179.157 176.870 -0.065 0.000 1.085 201 L CA 2.116 56.909 54.840 -0.078 0.000 0.755 201 L CB -0.692 41.324 42.059 -0.072 0.000 0.904 201 L HN 0.423 nan 8.230 nan 0.000 0.435 202 D N 0.196 120.562 120.400 -0.057 0.000 2.144 202 D HA -0.159 4.483 4.640 0.004 0.000 0.200 202 D C 2.372 178.625 176.300 -0.078 0.000 0.978 202 D CA 0.895 54.871 54.000 -0.040 0.000 0.833 202 D CB 0.127 40.916 40.800 -0.018 0.000 0.961 202 D HN 0.161 nan 8.370 nan 0.000 0.470 203 L N 0.212 121.308 121.223 -0.211 0.000 2.056 203 L HA -0.096 4.246 4.340 0.004 0.000 0.207 203 L C 2.388 179.023 176.870 -0.392 0.000 1.078 203 L CA 1.075 55.627 54.840 -0.479 0.000 0.749 203 L CB -0.405 41.078 42.059 -0.960 0.000 0.901 203 L HN 0.128 nan 8.230 nan 0.000 0.433 204 E N -0.035 120.035 120.200 -0.217 0.000 2.058 204 E HA -0.290 4.063 4.350 0.004 0.000 0.194 204 E C 2.051 178.780 176.600 0.214 0.000 0.997 204 E CA 1.487 57.925 56.400 0.063 0.000 0.801 204 E CB -0.010 29.725 29.700 0.059 0.000 0.746 204 E HN 0.341 nan 8.360 nan 0.000 0.450 205 E N 0.396 120.674 120.200 0.131 0.000 2.150 205 E HA -0.059 4.293 4.350 0.004 0.000 0.193 205 E C 0.960 177.668 176.600 0.179 0.000 0.985 205 E CA 0.695 57.189 56.400 0.157 0.000 0.814 205 E CB 0.188 29.940 29.700 0.087 0.000 0.752 205 E HN 0.113 nan 8.360 nan 0.000 0.466 206 N N -0.718 118.090 118.700 0.181 0.000 2.251 206 N HA -0.025 4.718 4.740 0.004 0.000 0.217 206 N C 0.432 176.151 175.510 0.349 0.000 1.124 206 N CA -0.116 53.051 53.050 0.195 0.000 0.843 206 N CB 0.045 38.599 38.487 0.113 0.000 1.024 206 N HN 0.246 nan 8.380 nan 0.000 0.501 207 W N 2.076 123.552 121.300 0.294 0.000 2.338 207 W HA -0.054 4.607 4.660 0.003 0.000 0.304 207 W C 2.011 178.616 176.519 0.143 0.000 1.212 207 W CA 1.778 59.324 57.345 0.335 0.000 1.264 207 W CB -0.598 29.059 29.460 0.328 0.000 1.142 207 W HN 0.047 nan 8.180 nan 0.000 0.512 208 G N 0.451 109.290 108.800 0.065 0.000 2.404 208 G HA2 -0.248 3.714 3.960 0.004 0.000 0.215 208 G HA3 -0.248 3.714 3.960 0.004 0.000 0.215 208 G C 1.676 176.509 174.900 -0.112 0.000 1.174 208 G CA 1.034 46.028 45.100 -0.176 0.000 0.780 208 G HN 0.182 nan 8.290 nan 0.000 0.537 209 K N 0.102 120.498 120.400 -0.005 0.000 2.009 209 K HA -0.047 4.275 4.320 0.004 0.000 0.210 209 K C 2.489 179.080 176.600 -0.016 0.000 1.049 209 K CA 1.105 57.388 56.287 -0.007 0.000 0.929 209 K CB -0.400 32.112 32.500 0.021 0.000 0.714 209 K HN 0.354 nan 8.250 nan 0.000 0.440 210 I N 0.987 121.576 120.570 0.032 0.000 2.208 210 I HA -0.294 3.878 4.170 0.004 0.000 0.245 210 I C 2.363 178.468 176.117 -0.020 0.000 1.097 210 I CA 1.119 62.445 61.300 0.044 0.000 1.363 210 I CB -0.225 37.894 38.000 0.197 0.000 1.051 210 I HN 0.075 nan 8.210 nan 0.000 0.413 211 S N 0.100 115.728 115.700 -0.120 0.000 2.356 211 S HA -0.173 4.299 4.470 0.004 0.000 0.223 211 S C 2.049 176.582 174.600 -0.112 0.000 1.032 211 S CA 2.012 60.102 58.200 -0.184 0.000 1.005 211 S CB -0.416 62.526 63.200 -0.430 0.000 0.867 211 S HN 0.469 nan 8.310 nan 0.000 0.449 212 T N 2.507 116.986 114.554 -0.125 0.000 2.746 212 T HA -0.029 4.323 4.350 0.004 0.000 0.267 212 T C 2.172 176.874 174.700 0.004 0.000 1.039 212 T CA 1.193 63.250 62.100 -0.071 0.000 1.142 212 T CB -0.589 68.230 68.868 -0.082 0.000 0.866 212 T HN 0.449 nan 8.240 nan 0.000 0.444 213 A N 1.360 124.169 122.820 -0.018 0.000 1.892 213 A HA -0.093 4.229 4.320 0.004 0.000 0.218 213 A C 2.308 179.887 177.584 -0.009 0.000 1.188 213 A CA 1.517 53.541 52.037 -0.021 0.000 0.631 213 A CB -0.884 18.088 19.000 -0.046 0.000 0.822 213 A HN 0.531 nan 8.150 nan 0.000 0.447 214 I N -1.651 118.921 120.570 0.004 0.000 2.252 214 I HA -0.247 3.925 4.170 0.004 0.000 0.245 214 I C 2.514 178.721 176.117 0.151 0.000 1.102 214 I CA 1.798 63.113 61.300 0.026 0.000 1.385 214 I CB -0.518 37.506 38.000 0.041 0.000 1.064 214 I HN 0.585 nan 8.210 nan 0.000 0.414 215 H N 1.432 120.518 119.070 0.027 0.000 2.352 215 H HA -0.141 4.417 4.556 0.004 0.000 0.299 215 H C 1.664 177.012 175.328 0.034 0.000 1.097 215 H CA 2.055 58.112 56.048 0.014 0.000 1.311 215 H CB -0.166 29.550 29.762 -0.077 0.000 1.377 215 H HN 0.330 nan 8.280 nan 0.000 0.504 216 N N -0.151 118.568 118.700 0.031 0.000 2.461 216 N HA 0.014 4.757 4.740 0.004 0.000 0.188 216 N C -0.317 175.186 175.510 -0.012 0.000 1.134 216 N CA -0.157 52.875 53.050 -0.030 0.000 0.878 216 N CB 0.327 38.829 38.487 0.026 0.000 0.972 216 N HN 0.106 nan 8.380 nan 0.000 0.456 217 S N 1.046 116.769 115.700 0.039 0.000 2.572 217 S HA 0.108 4.580 4.470 0.004 0.000 0.279 217 S C 0.200 174.875 174.600 0.126 0.000 1.341 217 S CA 0.160 58.384 58.200 0.041 0.000 1.043 217 S CB 0.974 64.113 63.200 -0.101 0.000 0.887 217 S HN 0.074 nan 8.310 nan 0.000 0.516 218 K N 2.713 123.154 120.400 0.069 0.000 2.376 218 K HA 0.203 4.525 4.320 0.004 0.000 0.257 218 K C 0.133 176.784 176.600 0.085 0.000 0.939 218 K CA -0.509 55.823 56.287 0.074 0.000 0.809 218 K CB 0.497 33.009 32.500 0.020 0.000 1.121 218 K HN 0.836 nan 8.250 nan 0.000 0.425 219 N N 2.744 121.523 118.700 0.132 0.000 2.708 219 N HA -0.303 4.439 4.740 0.004 0.000 0.251 219 N C 0.410 175.980 175.510 0.100 0.000 1.017 219 N CA 1.245 54.371 53.050 0.126 0.000 0.742 219 N CB -0.571 37.950 38.487 0.056 0.000 0.943 219 N HN 1.033 nan 8.380 nan 0.000 0.539 220 G N -2.063 106.786 108.800 0.082 0.000 2.176 220 G HA2 -0.172 3.790 3.960 0.004 0.000 0.253 220 G HA3 -0.172 3.790 3.960 0.004 0.000 0.253 220 G C 0.051 174.831 174.900 -0.199 0.000 0.979 220 G CA 0.551 45.529 45.100 -0.203 0.000 0.641 220 G HN 1.067 nan 8.290 nan 0.000 0.530 221 A N 0.919 123.676 122.820 -0.105 0.000 2.260 221 A HA 0.755 5.077 4.320 0.004 0.000 0.308 221 A C 0.647 178.175 177.584 -0.094 0.000 1.254 221 A CA -0.516 51.468 52.037 -0.089 0.000 0.874 221 A CB 0.498 19.471 19.000 -0.045 0.000 1.153 221 A HN 0.720 nan 8.150 nan 0.000 0.527 222 L N 3.724 124.882 121.223 -0.108 0.000 2.485 222 L HA 0.084 4.427 4.340 0.004 0.000 0.275 222 L C -1.203 175.628 176.870 -0.065 0.000 1.207 222 L CA -1.204 53.578 54.840 -0.095 0.000 0.855 222 L CB 0.529 42.523 42.059 -0.107 0.000 1.114 222 L HN 0.574 nan 8.230 nan 0.000 0.485 223 P HA -0.144 nan 4.420 nan 0.000 0.216 223 P C -0.525 176.753 177.300 -0.037 0.000 1.153 223 P CA 1.505 64.583 63.100 -0.036 0.000 0.858 223 P CB 0.184 31.867 31.700 -0.028 0.000 0.789 224 K N -3.262 117.111 120.400 -0.046 0.000 2.495 224 K HA 0.556 4.878 4.320 0.004 0.000 0.268 224 K C -3.202 173.360 176.600 -0.063 0.000 1.008 224 K CA -2.505 53.754 56.287 -0.046 0.000 0.882 224 K CB 0.442 32.919 32.500 -0.039 0.000 1.443 224 K HN -0.378 nan 8.250 nan 0.000 0.447 225 P HA -0.001 nan 4.420 nan 0.000 0.265 225 P C -1.177 176.062 177.300 -0.101 0.000 1.187 225 P CA -0.224 62.824 63.100 -0.086 0.000 0.766 225 P CB 0.264 31.922 31.700 -0.070 0.000 0.820 226 L N 3.333 124.467 121.223 -0.148 0.000 2.313 226 L HA 0.290 4.632 4.340 0.004 0.000 0.283 226 L C 0.149 176.905 176.870 -0.190 0.000 1.013 226 L CA 0.016 54.762 54.840 -0.157 0.000 0.816 226 L CB 1.258 43.201 42.059 -0.193 0.000 1.236 226 L HN 0.337 nan 8.230 nan 0.000 0.419 227 E N 5.320 125.444 120.200 -0.126 0.000 2.113 227 E HA 0.540 4.892 4.350 0.004 0.000 0.273 227 E C -0.801 175.750 176.600 -0.082 0.000 0.924 227 E CA -0.310 56.028 56.400 -0.104 0.000 0.764 227 E CB 1.546 31.216 29.700 -0.050 0.000 1.104 227 E HN 0.454 nan 8.360 nan 0.000 0.406 228 L N 1.723 122.892 121.223 -0.091 0.000 2.422 228 L HA 0.591 4.933 4.340 0.004 0.000 0.263 228 L C -0.046 176.907 176.870 0.138 0.000 1.110 228 L CA -1.176 53.668 54.840 0.006 0.000 1.065 228 L CB 1.072 43.096 42.059 -0.058 0.000 1.701 228 L HN 0.262 nan 8.230 nan 0.000 0.548 229 K N 0.325 120.840 120.400 0.192 0.000 2.371 229 K HA 0.409 4.731 4.320 0.004 0.000 0.251 229 K C -1.315 175.360 176.600 0.126 0.000 0.934 229 K CA -0.719 55.658 56.287 0.150 0.000 0.798 229 K CB 2.032 34.567 32.500 0.058 0.000 1.204 229 K HN 0.416 nan 8.250 nan 0.000 0.427 230 N N 0.140 118.858 118.700 0.029 0.000 2.317 230 N HA 0.051 4.794 4.740 0.004 0.000 0.245 230 N C 1.141 176.592 175.510 -0.098 0.000 1.294 230 N CA -0.015 52.950 53.050 -0.141 0.000 0.924 230 N CB 0.521 38.914 38.487 -0.157 0.000 1.186 230 N HN 0.674 nan 8.380 nan 0.000 0.495 231 A N 0.460 123.213 122.820 -0.112 0.000 2.024 231 A HA -0.203 4.120 4.320 0.004 0.000 0.220 231 A C 1.163 178.742 177.584 -0.009 0.000 1.164 231 A CA 1.907 53.930 52.037 -0.023 0.000 0.643 231 A CB -0.568 18.443 19.000 0.018 0.000 0.806 231 A HN 0.850 nan 8.150 nan 0.000 0.451 232 D N -2.774 117.611 120.400 -0.025 0.000 2.340 232 D HA 0.307 4.949 4.640 0.004 0.000 0.217 232 D C 1.129 177.425 176.300 -0.007 0.000 1.081 232 D CA 0.778 54.770 54.000 -0.013 0.000 0.842 232 D CB -0.527 40.262 40.800 -0.018 0.000 0.934 232 D HN 0.725 nan 8.370 nan 0.000 0.511 233 G N 0.446 109.242 108.800 -0.006 0.000 2.176 233 G HA2 -0.296 3.666 3.960 0.004 0.000 0.253 233 G HA3 -0.296 3.666 3.960 0.004 0.000 0.253 233 G C 0.558 175.465 174.900 0.011 0.000 0.979 233 G CA 0.542 45.645 45.100 0.004 0.000 0.641 233 G HN 0.775 nan 8.290 nan 0.000 0.530 234 T N -1.180 113.379 114.554 0.008 0.000 2.900 234 T HA 0.471 4.824 4.350 0.004 0.000 0.307 234 T C 0.478 175.209 174.700 0.050 0.000 1.065 234 T CA 0.437 62.549 62.100 0.020 0.000 1.105 234 T CB 1.762 70.636 68.868 0.010 0.000 0.979 234 T HN 0.670 nan 8.240 nan 0.000 0.544 235 K N 1.003 121.440 120.400 0.060 0.000 2.448 235 K HA 0.198 4.520 4.320 0.004 0.000 0.278 235 K C -1.092 175.614 176.600 0.175 0.000 1.009 235 K CA -0.536 55.807 56.287 0.093 0.000 0.995 235 K CB 0.313 32.847 32.500 0.057 0.000 0.917 235 K HN 0.733 nan 8.250 nan 0.000 0.481 236 W N 7.345 128.626 121.300 -0.032 0.000 2.619 236 W HA 0.358 5.019 4.660 0.003 0.000 0.327 236 W C -1.772 174.730 176.519 -0.029 0.000 1.027 236 W CA -1.345 55.980 57.345 -0.034 0.000 1.233 236 W CB 0.781 30.211 29.460 -0.050 0.000 1.370 236 W HN 0.320 nan 8.180 nan 0.000 0.453 237 I N 7.491 128.053 120.570 -0.012 0.000 2.304 237 I HA 0.216 4.388 4.170 0.004 0.000 0.291 237 I C -0.145 175.769 176.117 -0.340 0.000 1.018 237 I CA -1.129 60.068 61.300 -0.171 0.000 1.260 237 I CB 0.649 38.615 38.000 -0.055 0.000 1.390 237 I HN 0.078 nan 8.210 nan 0.000 0.475 238 V N 7.900 127.520 119.914 -0.490 0.000 2.407 238 V HA 0.307 4.429 4.120 0.004 0.000 0.278 238 V C 0.962 176.916 176.094 -0.235 0.000 1.037 238 V CA -0.200 61.826 62.300 -0.456 0.000 0.900 238 V CB 2.059 33.499 31.823 -0.639 0.000 0.983 238 V HN 0.615 nan 8.190 nan 0.000 0.459 239 L N 4.041 125.174 121.223 -0.150 0.000 2.717 239 L HA 0.414 4.756 4.340 0.004 0.000 0.239 239 L C 0.913 177.721 176.870 -0.103 0.000 1.086 239 L CA 0.284 55.060 54.840 -0.107 0.000 0.897 239 L CB 0.410 42.428 42.059 -0.069 0.000 1.214 239 L HN 0.490 nan 8.230 nan 0.000 0.508 240 R N -1.413 119.022 120.500 -0.107 0.000 2.795 240 R HA 0.362 4.704 4.340 0.004 0.000 0.275 240 R C 0.749 176.964 176.300 -0.142 0.000 0.981 240 R CA -0.526 55.505 56.100 -0.116 0.000 0.917 240 R CB 2.589 32.843 30.300 -0.076 0.000 1.202 240 R HN -0.301 nan 8.270 nan 0.000 0.469 241 V N 1.203 120.984 119.914 -0.221 0.000 2.332 241 V HA -0.280 3.842 4.120 0.004 0.000 0.248 241 V C 1.544 177.561 176.094 -0.127 0.000 1.055 241 V CA 2.527 64.675 62.300 -0.252 0.000 1.038 241 V CB -0.593 30.890 31.823 -0.568 0.000 0.651 241 V HN 0.913 nan 8.190 nan 0.000 0.450 242 D N -0.247 120.100 120.400 -0.089 0.000 2.378 242 D HA -0.161 4.481 4.640 0.004 0.000 0.227 242 D C 1.637 177.959 176.300 0.037 0.000 1.012 242 D CA 0.860 54.853 54.000 -0.011 0.000 0.905 242 D CB -0.280 40.520 40.800 -0.001 0.000 0.895 242 D HN 0.565 nan 8.370 nan 0.000 0.532 243 E N -0.798 119.424 120.200 0.037 0.000 2.299 243 E HA 0.034 4.386 4.350 0.004 0.000 0.193 243 E C 1.294 178.021 176.600 0.211 0.000 0.998 243 E CA 0.232 56.708 56.400 0.126 0.000 0.851 243 E CB 0.246 30.009 29.700 0.105 0.000 0.795 243 E HN 0.352 nan 8.360 nan 0.000 0.492 244 I N 0.257 120.889 120.570 0.104 0.000 4.139 244 I HA 0.009 4.181 4.170 0.004 0.000 0.320 244 I C 1.786 177.993 176.117 0.151 0.000 1.290 244 I CA 0.454 61.840 61.300 0.143 0.000 1.253 244 I CB 0.321 38.312 38.000 -0.015 0.000 1.122 244 I HN -0.229 nan 8.210 nan 0.000 0.421 245 K N 1.404 121.861 120.400 0.095 0.000 2.160 245 K HA -0.105 4.217 4.320 0.004 0.000 0.206 245 K C -0.826 175.848 176.600 0.123 0.000 1.047 245 K CA 1.721 58.065 56.287 0.095 0.000 0.930 245 K CB -0.826 31.711 32.500 0.063 0.000 0.720 245 K HN 0.256 nan 8.250 nan 0.000 0.450 246 P HA -0.095 nan 4.420 nan 0.000 0.222 246 P C 0.003 177.412 177.300 0.183 0.000 1.147 246 P CA 1.075 64.257 63.100 0.138 0.000 0.790 246 P CB 0.136 31.911 31.700 0.126 0.000 0.780 247 D N -1.590 118.954 120.400 0.239 0.000 2.350 247 D HA 0.041 4.683 4.640 0.004 0.000 0.213 247 D C 0.246 176.775 176.300 0.382 0.000 1.031 247 D CA 0.494 54.694 54.000 0.333 0.000 0.861 247 D CB 0.430 41.433 40.800 0.338 0.000 0.926 247 D HN 0.049 nan 8.370 nan 0.000 0.520 248 V N 0.827 120.892 119.914 0.252 0.000 2.370 248 V HA 0.478 4.600 4.120 0.004 0.000 0.283 248 V C 1.355 177.481 176.094 0.055 0.000 1.023 248 V CA -0.471 61.906 62.300 0.127 0.000 0.857 248 V CB 1.670 33.557 31.823 0.107 0.000 0.985 248 V HN 0.076 nan 8.190 nan 0.000 0.443 249 G N 4.517 113.302 108.800 -0.025 0.000 2.490 249 G HA2 0.297 4.259 3.960 0.004 0.000 0.211 249 G HA3 0.297 4.259 3.960 0.004 0.000 0.211 249 G C 0.173 175.057 174.900 -0.026 0.000 1.159 249 G CA 0.292 45.375 45.100 -0.028 0.000 0.819 249 G HN 0.458 nan 8.290 nan 0.000 0.539 250 L N -0.186 121.018 121.223 -0.033 0.000 2.424 250 L HA 0.526 4.869 4.340 0.004 0.000 0.258 250 L C -1.083 175.909 176.870 0.204 0.000 0.995 250 L CA -0.783 54.098 54.840 0.068 0.000 0.821 250 L CB 2.710 44.815 42.059 0.077 0.000 1.383 250 L HN -0.078 nan 8.230 nan 0.000 0.410 251 L N 1.380 122.699 121.223 0.160 0.000 2.325 251 L HA 0.441 4.783 4.340 0.004 0.000 0.278 251 L C 0.159 177.014 176.870 -0.026 0.000 1.023 251 L CA -0.432 54.443 54.840 0.059 0.000 0.811 251 L CB 1.684 43.732 42.059 -0.018 0.000 1.249 251 L HN 0.635 nan 8.230 nan 0.000 0.431 252 N N 0.744 119.129 118.700 -0.524 0.000 2.453 252 N HA -0.044 4.699 4.740 0.004 0.000 0.253 252 N C -0.890 174.440 175.510 -0.301 0.000 1.252 252 N CA -0.386 52.241 53.050 -0.704 0.000 0.917 252 N CB 0.615 38.267 38.487 -1.391 0.000 1.117 252 N HN 0.436 nan 8.380 nan 0.000 0.442 253 Y N 2.683 122.832 120.300 -0.251 0.000 2.526 253 Y HA 0.223 4.775 4.550 0.003 0.000 0.330 253 Y C -0.710 175.035 175.900 -0.259 0.000 1.156 253 Y CA -0.013 57.967 58.100 -0.200 0.000 1.419 253 Y CB 0.393 38.776 38.460 -0.130 0.000 1.250 253 Y HN 0.122 nan 8.280 nan 0.000 0.540 254 V N 6.391 125.659 119.914 -1.077 0.000 2.577 254 V HA 0.209 4.331 4.120 0.004 0.000 0.303 254 V C -0.479 174.853 176.094 -1.270 0.000 1.042 254 V CA -1.396 60.297 62.300 -1.011 0.000 0.872 254 V CB 1.724 32.902 31.823 -1.075 0.000 0.998 254 V HN 0.796 nan 8.190 nan 0.000 0.423 255 N N 2.457 120.674 118.700 -0.805 0.000 2.508 255 N HA 0.610 5.352 4.740 0.004 0.000 0.264 255 N C 0.253 175.658 175.510 -0.174 0.000 1.216 255 N CA 1.885 54.699 53.050 -0.394 0.000 0.943 255 N CB 1.143 39.569 38.487 -0.102 0.000 1.113 255 N HN 1.321 nan 8.380 nan 0.000 0.447 256 G N 0.087 108.873 108.800 -0.022 0.000 2.663 256 G HA2 -0.132 3.830 3.960 0.004 0.000 0.686 256 G HA3 -0.132 3.830 3.960 0.004 0.000 0.686 256 G C -0.467 174.515 174.900 0.137 0.000 1.288 256 G CA -0.377 44.772 45.100 0.082 0.000 0.836 256 G HN 0.695 nan 8.290 nan 0.000 0.584 257 T N -0.494 114.088 114.554 0.047 0.000 2.899 257 T HA 0.651 5.003 4.350 0.004 0.000 0.284 257 T C 0.854 175.471 174.700 -0.139 0.000 1.004 257 T CA 0.721 62.813 62.100 -0.012 0.000 1.043 257 T CB -0.136 68.711 68.868 -0.035 0.000 1.013 257 T HN 1.949 nan 8.240 nan 0.000 0.518 258 c N 3.019 121.509 118.600 -0.184 0.000 3.285 258 c HA 0.776 5.348 4.570 0.004 0.000 0.320 258 c C -0.425 173.504 174.090 -0.269 0.000 1.411 258 c CA -1.246 54.887 56.329 -0.327 0.000 1.429 258 c CB 0.908 43.187 42.510 -0.387 0.000 1.812 258 c HN 0.709 nan 8.230 nan 0.000 0.454 259 Q N 1.115 120.689 119.800 -0.376 0.000 2.281 259 Q HA 0.500 4.842 4.340 0.004 0.000 0.267 259 Q C 0.857 176.539 176.000 -0.530 0.000 1.053 259 Q CA 0.699 56.219 55.803 -0.472 0.000 0.905 259 Q CB 0.993 29.347 28.738 -0.640 0.000 1.195 259 Q HN 1.014 nan 8.270 nan 0.000 0.398 260 A N 3.502 126.143 122.820 -0.299 0.000 1.969 260 A HA 0.009 4.332 4.320 0.004 0.000 0.218 260 A C 1.094 178.564 177.584 -0.189 0.000 1.169 260 A CA 1.605 53.524 52.037 -0.197 0.000 0.635 260 A CB -0.011 18.921 19.000 -0.114 0.000 0.810 260 A HN 0.678 nan 8.150 nan 0.000 0.445 261 T N 0.000 114.419 114.554 -0.225 0.000 3.816 261 T HA 0.000 4.352 4.350 0.004 0.000 0.228 261 T CA 0.000 62.020 62.100 -0.133 0.000 1.349 261 T CB 0.000 68.832 68.868 -0.060 0.000 0.612 261 T HN 0.000 nan 8.240 nan 0.000 0.658