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 1oip_1_A DATA FIRST_RESID 25 DATA SEQUENCE QPGLAALRRR AREAGVPLAP LPLTDSFLLR FLRARDFDLD LAWRLLKNYY DATA SEQUENCE KWRAECPEIS ADLHPRSIIG LLKAGYHGVL RSRDPTGSKV LIYRIAHWDP DATA SEQUENCE KVFTAYDVFR VSLITSELIV QEVETQRNGI KAIFDLEGWQ FSHAFQITPS DATA SEQUENCE VAKKIAAVLT DSFPLKVRGI HLINEPVIFH AVFSMIKPFL TEKIKERIHM DATA SEQUENCE HGNNYKQSLL QHFPDILPLE YGGEEFSMED ICQEWTNFIM KSEDYLSSIS DATA SEQUENCE E 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 25 Q HA 0.000 nan 4.340 nan 0.000 0.214 25 Q C 0.000 176.060 176.000 0.101 0.000 1.003 25 Q CA 0.000 55.864 55.803 0.101 0.000 1.022 25 Q CB 0.000 28.791 28.738 0.088 0.000 1.108 26 P HA 0.475 nan 4.420 nan 0.000 0.275 26 P C 0.894 178.308 177.300 0.190 0.000 1.227 26 P CA 0.881 64.026 63.100 0.074 0.000 0.781 26 P CB 1.310 33.008 31.700 -0.004 0.000 0.906 27 G N 1.567 110.435 108.800 0.114 0.000 2.225 27 G HA2 -0.309 3.656 3.960 0.008 0.000 0.254 27 G HA3 -0.309 3.656 3.960 0.008 0.000 0.254 27 G C 0.809 175.757 174.900 0.079 0.000 0.988 27 G CA 0.248 45.407 45.100 0.099 0.000 0.625 27 G HN 0.521 nan 8.290 nan 0.000 0.527 28 L N 0.423 121.706 121.223 0.100 0.000 1.970 28 L HA -0.001 4.344 4.340 0.008 0.000 0.212 28 L C 3.307 180.202 176.870 0.042 0.000 1.071 28 L CA 2.736 57.624 54.840 0.080 0.000 0.751 28 L CB -0.698 41.418 42.059 0.094 0.000 0.889 28 L HN 0.496 nan 8.230 nan 0.000 0.432 29 A N -0.507 122.331 122.820 0.030 0.000 1.883 29 A HA -0.219 4.106 4.320 0.008 0.000 0.217 29 A C 2.418 179.989 177.584 -0.021 0.000 1.186 29 A CA 1.861 53.903 52.037 0.008 0.000 0.624 29 A CB -0.847 18.157 19.000 0.006 0.000 0.822 29 A HN 0.559 nan 8.150 nan 0.000 0.444 30 A N -0.583 122.220 122.820 -0.028 0.000 1.883 30 A HA -0.082 4.243 4.320 0.008 0.000 0.217 30 A C 2.141 179.649 177.584 -0.127 0.000 1.186 30 A CA 1.843 53.837 52.037 -0.072 0.000 0.624 30 A CB -0.667 18.300 19.000 -0.054 0.000 0.822 30 A HN 0.675 nan 8.150 nan 0.000 0.444 31 L N 0.009 121.183 121.223 -0.083 0.000 2.046 31 L HA -0.129 4.216 4.340 0.008 0.000 0.208 31 L C 2.494 179.298 176.870 -0.110 0.000 1.077 31 L CA 2.508 57.286 54.840 -0.103 0.000 0.747 31 L CB -0.642 41.416 42.059 -0.001 0.000 0.896 31 L HN 0.526 nan 8.230 nan 0.000 0.432 32 R N -0.775 119.700 120.500 -0.042 0.000 2.092 32 R HA -0.171 4.174 4.340 0.008 0.000 0.231 32 R C 2.524 178.787 176.300 -0.062 0.000 1.119 32 R CA 1.360 57.454 56.100 -0.011 0.000 0.970 32 R CB -0.300 30.014 30.300 0.025 0.000 0.864 32 R HN 0.341 nan 8.270 nan 0.000 0.440 33 R N 0.410 120.852 120.500 -0.096 0.000 2.073 33 R HA -0.103 4.242 4.340 0.008 0.000 0.234 33 R C 2.288 178.472 176.300 -0.194 0.000 1.134 33 R CA 1.696 57.727 56.100 -0.115 0.000 0.952 33 R CB -0.064 30.175 30.300 -0.102 0.000 0.850 33 R HN 0.250 nan 8.270 nan 0.000 0.433 34 R N 0.070 120.356 120.500 -0.357 0.000 2.083 34 R HA -0.110 4.235 4.340 0.008 0.000 0.237 34 R C 2.283 178.273 176.300 -0.516 0.000 1.137 34 R CA 1.426 57.149 56.100 -0.628 0.000 0.951 34 R CB -0.683 28.836 30.300 -1.302 0.000 0.851 34 R HN 0.269 nan 8.270 nan 0.000 0.434 35 A N 1.595 124.210 122.820 -0.342 0.000 1.902 35 A HA -0.154 4.171 4.320 0.008 0.000 0.217 35 A C 2.281 179.903 177.584 0.064 0.000 1.181 35 A CA 1.308 53.395 52.037 0.084 0.000 0.623 35 A CB -0.406 18.723 19.000 0.214 0.000 0.818 35 A HN 0.207 nan 8.150 nan 0.000 0.443 36 R N -0.173 120.324 120.500 -0.006 0.000 2.115 36 R HA -0.114 4.231 4.340 0.008 0.000 0.230 36 R C 2.113 178.410 176.300 -0.005 0.000 1.111 36 R CA 1.504 57.602 56.100 -0.003 0.000 0.976 36 R CB -0.112 30.180 30.300 -0.013 0.000 0.870 36 R HN 0.887 nan 8.270 nan 0.000 0.445 37 E N -0.760 119.426 120.200 -0.023 0.000 2.400 37 E HA 0.032 4.387 4.350 0.008 0.000 0.195 37 E C 1.373 177.989 176.600 0.025 0.000 1.012 37 E CA 0.650 57.042 56.400 -0.014 0.000 0.875 37 E CB 0.213 29.887 29.700 -0.043 0.000 0.859 37 E HN 0.224 nan 8.360 nan 0.000 0.498 38 A N 1.402 124.268 122.820 0.076 0.000 2.169 38 A HA 0.305 4.630 4.320 0.008 0.000 0.212 38 A C 1.907 179.547 177.584 0.093 0.000 1.153 38 A CA 0.738 52.867 52.037 0.153 0.000 0.756 38 A CB -0.513 18.715 19.000 0.379 0.000 0.813 38 A HN 0.522 nan 8.150 nan 0.000 0.471 39 G N -1.200 107.631 108.800 0.051 0.000 2.136 39 G HA2 -0.191 3.774 3.960 0.008 0.000 0.242 39 G HA3 -0.191 3.774 3.960 0.008 0.000 0.242 39 G C 0.302 175.183 174.900 -0.032 0.000 0.989 39 G CA 0.078 45.181 45.100 0.006 0.000 0.682 39 G HN 0.858 nan 8.290 nan 0.000 0.522 40 V N 2.418 122.320 119.914 -0.021 0.000 2.832 40 V HA 0.114 4.238 4.120 0.008 0.000 0.299 40 V C -0.544 175.423 176.094 -0.212 0.000 1.201 40 V CA 0.528 62.730 62.300 -0.163 0.000 1.325 40 V CB 0.467 32.239 31.823 -0.085 0.000 0.871 40 V HN 0.425 nan 8.190 nan 0.000 0.509 41 P HA 0.131 nan 4.420 nan 0.000 0.271 41 P C 0.588 177.783 177.300 -0.175 0.000 1.216 41 P CA -0.158 62.811 63.100 -0.220 0.000 0.771 41 P CB 0.774 32.337 31.700 -0.228 0.000 0.864 42 L N 2.168 123.331 121.223 -0.100 0.000 2.376 42 L HA -0.018 4.327 4.340 0.008 0.000 0.219 42 L C 1.546 178.376 176.870 -0.067 0.000 1.133 42 L CA 1.190 55.988 54.840 -0.070 0.000 0.816 42 L CB -0.772 41.259 42.059 -0.046 0.000 0.933 42 L HN 0.633 nan 8.230 nan 0.000 0.449 43 A N 0.367 123.146 122.820 -0.067 0.000 6.048 43 A HA -0.264 4.061 4.320 0.008 0.000 0.289 43 A C -1.397 176.163 177.584 -0.041 0.000 1.956 43 A CA 0.828 52.835 52.037 -0.051 0.000 0.733 43 A CB -2.223 16.752 19.000 -0.043 0.000 1.204 43 A HN 0.305 nan 8.150 nan 0.000 0.387 44 P HA 0.296 nan 4.420 nan 0.000 0.255 44 P C -0.342 176.913 177.300 -0.074 0.000 1.248 44 P CA 0.505 63.578 63.100 -0.044 0.000 0.807 44 P CB 0.145 31.823 31.700 -0.036 0.000 1.150 45 L N 2.899 124.064 121.223 -0.096 0.000 2.324 45 L HA 0.388 4.733 4.340 0.008 0.000 0.274 45 L C -2.403 174.306 176.870 -0.268 0.000 1.012 45 L CA -1.931 52.759 54.840 -0.250 0.000 0.859 45 L CB 1.483 43.325 42.059 -0.362 0.000 1.224 45 L HN -0.124 nan 8.230 nan 0.000 0.429 46 P HA 0.109 nan 4.420 nan 0.000 0.271 46 P C -0.131 177.093 177.300 -0.127 0.000 1.216 46 P CA -0.351 62.681 63.100 -0.113 0.000 0.776 46 P CB 0.985 32.659 31.700 -0.044 0.000 0.881 47 L N 2.691 123.916 121.223 0.004 0.000 2.416 47 L HA 0.113 4.458 4.340 0.008 0.000 0.243 47 L C 1.455 178.427 176.870 0.169 0.000 1.373 47 L CA -0.348 54.592 54.840 0.166 0.000 1.227 47 L CB -1.423 40.738 42.059 0.169 0.000 1.428 47 L HN 0.426 nan 8.230 nan 0.000 0.425 48 T N -4.636 110.029 114.554 0.185 0.000 2.813 48 T HA 0.083 4.438 4.350 0.008 0.000 0.297 48 T C 0.947 175.771 174.700 0.206 0.000 1.036 48 T CA -0.749 61.453 62.100 0.171 0.000 1.044 48 T CB 1.448 70.411 68.868 0.158 0.000 0.993 48 T HN 0.258 nan 8.240 nan 0.000 0.535 49 D N 1.116 121.603 120.400 0.145 0.000 2.116 49 D HA -0.102 4.543 4.640 0.008 0.000 0.193 49 D C 2.381 178.766 176.300 0.141 0.000 0.998 49 D CA 1.628 55.706 54.000 0.129 0.000 0.836 49 D CB -0.598 40.261 40.800 0.098 0.000 0.951 49 D HN 0.600 nan 8.370 nan 0.000 0.449 50 S N -0.186 115.602 115.700 0.146 0.000 2.382 50 S HA -0.130 4.345 4.470 0.008 0.000 0.228 50 S C 1.684 176.378 174.600 0.157 0.000 1.027 50 S CA 0.447 58.724 58.200 0.128 0.000 0.991 50 S CB -0.347 62.926 63.200 0.122 0.000 0.823 50 S HN 0.278 nan 8.310 nan 0.000 0.469 51 F N 2.393 122.397 119.950 0.090 0.000 2.075 51 F HA -0.059 4.475 4.527 0.011 0.000 0.297 51 F C 1.815 177.728 175.800 0.189 0.000 1.113 51 F CA 1.332 59.406 58.000 0.124 0.000 1.218 51 F CB -0.472 38.619 39.000 0.152 0.000 0.984 51 F HN 0.079 nan 8.300 nan 0.000 0.472 52 L N -0.208 121.105 121.223 0.150 0.000 2.131 52 L HA -0.217 4.128 4.340 0.008 0.000 0.210 52 L C 2.451 179.335 176.870 0.024 0.000 1.092 52 L CA 0.929 55.805 54.840 0.060 0.000 0.759 52 L CB -0.703 41.429 42.059 0.122 0.000 0.903 52 L HN 0.238 nan 8.230 nan 0.000 0.435 53 L N -0.607 120.618 121.223 0.002 0.000 2.191 53 L HA -0.182 4.163 4.340 0.008 0.000 0.212 53 L C 2.743 179.501 176.870 -0.186 0.000 1.103 53 L CA 0.951 55.753 54.840 -0.063 0.000 0.769 53 L CB -0.389 41.679 42.059 0.015 0.000 0.908 53 L HN 0.219 nan 8.230 nan 0.000 0.438 54 R N -0.656 119.695 120.500 -0.248 0.000 2.091 54 R HA -0.188 4.157 4.340 0.008 0.000 0.238 54 R C 2.155 178.104 176.300 -0.585 0.000 1.136 54 R CA 1.653 57.474 56.100 -0.466 0.000 0.959 54 R CB -0.458 29.398 30.300 -0.741 0.000 0.856 54 R HN 0.229 nan 8.270 nan 0.000 0.437 55 F N 0.461 120.149 119.950 -0.436 0.000 2.187 55 F HA -0.040 4.492 4.527 0.007 0.000 0.295 55 F C 2.185 177.790 175.800 -0.325 0.000 1.091 55 F CA 0.839 58.610 58.000 -0.382 0.000 1.308 55 F CB -0.379 38.395 39.000 -0.377 0.000 1.030 55 F HN -0.110 nan 8.300 nan 0.000 0.487 56 L N -0.253 120.850 121.223 -0.201 0.000 2.017 56 L HA -0.205 4.139 4.340 0.008 0.000 0.208 56 L C 2.600 179.012 176.870 -0.763 0.000 1.073 56 L CA 1.434 55.991 54.840 -0.472 0.000 0.745 56 L CB -0.576 41.137 42.059 -0.576 0.000 0.894 56 L HN 0.031 nan 8.230 nan 0.000 0.432 57 R N -0.195 119.891 120.500 -0.690 0.000 2.096 57 R HA -0.128 4.217 4.340 0.008 0.000 0.235 57 R C 2.367 178.506 176.300 -0.268 0.000 1.127 57 R CA 1.259 57.067 56.100 -0.486 0.000 0.968 57 R CB -0.504 29.643 30.300 -0.255 0.000 0.861 57 R HN 0.362 nan 8.270 nan 0.000 0.440 58 A N 0.947 123.609 122.820 -0.262 0.000 2.019 58 A HA -0.105 4.220 4.320 0.008 0.000 0.219 58 A C 1.504 179.018 177.584 -0.117 0.000 1.164 58 A CA 1.183 53.111 52.037 -0.182 0.000 0.644 58 A CB 0.024 18.881 19.000 -0.239 0.000 0.805 58 A HN 0.072 nan 8.150 nan 0.000 0.449 59 R N -0.184 120.239 120.500 -0.129 0.000 2.652 59 R HA 0.146 4.491 4.340 0.008 0.000 0.372 59 R C -0.879 175.401 176.300 -0.033 0.000 1.104 59 R CA 0.024 56.090 56.100 -0.058 0.000 1.072 59 R CB -0.363 29.922 30.300 -0.026 0.000 1.367 59 R HN 0.382 nan 8.270 nan 0.000 0.577 60 D N 0.435 120.811 120.400 -0.040 0.000 2.751 60 D HA -0.228 4.417 4.640 0.008 0.000 0.233 60 D C -0.305 176.146 176.300 0.251 0.000 1.149 60 D CA 0.831 54.898 54.000 0.112 0.000 0.682 60 D CB -1.538 39.325 40.800 0.106 0.000 1.068 60 D HN 0.344 nan 8.370 nan 0.000 0.429 61 F N -1.923 118.038 119.950 0.018 0.000 3.034 61 F HA -0.274 4.256 4.527 0.005 0.000 0.286 61 F C 0.880 176.697 175.800 0.029 0.000 0.804 61 F CA 0.858 58.872 58.000 0.023 0.000 1.161 61 F CB -1.061 37.948 39.000 0.016 0.000 1.317 61 F HN 0.139 nan 8.300 nan 0.000 0.453 62 D N 1.616 122.090 120.400 0.125 0.000 2.336 62 D HA 0.146 4.791 4.640 0.008 0.000 0.249 62 D C 1.119 177.472 176.300 0.088 0.000 1.213 62 D CA -0.175 53.884 54.000 0.099 0.000 0.870 62 D CB 0.952 41.797 40.800 0.075 0.000 1.076 62 D HN 0.262 nan 8.370 nan 0.000 0.483 63 L N 5.089 126.369 121.223 0.096 0.000 2.046 63 L HA -0.130 4.214 4.340 0.008 0.000 0.208 63 L C 1.408 178.356 176.870 0.129 0.000 1.077 63 L CA 1.829 56.724 54.840 0.092 0.000 0.747 63 L CB -0.320 41.778 42.059 0.064 0.000 0.896 63 L HN 0.322 nan 8.230 nan 0.000 0.432 64 D N -0.429 120.046 120.400 0.124 0.000 2.117 64 D HA -0.156 4.489 4.640 0.008 0.000 0.197 64 D C 2.308 178.712 176.300 0.173 0.000 0.987 64 D CA 1.623 55.725 54.000 0.171 0.000 0.829 64 D CB -0.167 40.707 40.800 0.124 0.000 0.961 64 D HN 0.384 nan 8.370 nan 0.000 0.460 65 L N 0.346 121.637 121.223 0.114 0.000 2.141 65 L HA -0.058 4.287 4.340 0.008 0.000 0.209 65 L C 2.426 179.348 176.870 0.088 0.000 1.094 65 L CA 0.838 55.728 54.840 0.083 0.000 0.763 65 L CB -0.321 41.771 42.059 0.056 0.000 0.908 65 L HN -0.029 nan 8.230 nan 0.000 0.437 66 A N -0.464 122.419 122.820 0.105 0.000 1.929 66 A HA -0.247 4.077 4.320 0.008 0.000 0.216 66 A C 2.163 179.851 177.584 0.173 0.000 1.176 66 A CA 0.999 53.103 52.037 0.112 0.000 0.628 66 A CB -0.866 18.175 19.000 0.070 0.000 0.816 66 A HN 0.680 nan 8.150 nan 0.000 0.444 67 W N 0.700 121.989 121.300 -0.019 0.000 2.358 67 W HA -0.187 4.477 4.660 0.006 0.000 0.303 67 W C 2.340 178.856 176.519 -0.005 0.000 1.208 67 W CA 1.467 58.796 57.345 -0.027 0.000 1.274 67 W CB -0.148 29.309 29.460 -0.005 0.000 1.138 67 W HN 0.369 nan 8.180 nan 0.000 0.515 68 R N 0.584 121.032 120.500 -0.087 0.000 2.081 68 R HA -0.230 4.115 4.340 0.008 0.000 0.235 68 R C 2.455 178.674 176.300 -0.136 0.000 1.131 68 R CA 1.807 57.788 56.100 -0.198 0.000 0.960 68 R CB -0.821 29.446 30.300 -0.055 0.000 0.856 68 R HN 0.263 nan 8.270 nan 0.000 0.436 69 L N 0.978 122.185 121.223 -0.026 0.000 2.046 69 L HA -0.142 4.202 4.340 0.008 0.000 0.208 69 L C 2.077 178.973 176.870 0.043 0.000 1.077 69 L CA 1.491 56.359 54.840 0.047 0.000 0.747 69 L CB -0.641 41.485 42.059 0.111 0.000 0.896 69 L HN 0.280 nan 8.230 nan 0.000 0.432 70 L N -0.240 120.906 121.223 -0.129 0.000 1.994 70 L HA -0.216 4.129 4.340 0.008 0.000 0.208 70 L C 2.476 179.206 176.870 -0.234 0.000 1.071 70 L CA 1.891 56.443 54.840 -0.480 0.000 0.745 70 L CB -0.793 40.948 42.059 -0.529 0.000 0.892 70 L HN 0.258 nan 8.230 nan 0.000 0.431 71 K N -0.559 119.632 120.400 -0.348 0.000 2.063 71 K HA -0.169 4.156 4.320 0.008 0.000 0.208 71 K C 1.882 178.453 176.600 -0.049 0.000 1.048 71 K CA 1.519 57.646 56.287 -0.266 0.000 0.928 71 K CB -0.356 31.806 32.500 -0.563 0.000 0.713 71 K HN 0.378 nan 8.250 nan 0.000 0.442 72 N N 0.397 119.075 118.700 -0.036 0.000 2.188 72 N HA -0.170 4.574 4.740 0.008 0.000 0.184 72 N C 1.590 177.200 175.510 0.166 0.000 1.018 72 N CA 0.961 54.050 53.050 0.065 0.000 0.858 72 N CB -0.373 38.151 38.487 0.062 0.000 0.989 72 N HN 0.257 nan 8.380 nan 0.000 0.426 73 Y N 0.614 120.917 120.300 0.005 0.000 2.145 73 Y HA -0.249 4.305 4.550 0.007 0.000 0.286 73 Y C 1.772 177.700 175.900 0.047 0.000 1.145 73 Y CA 1.577 59.681 58.100 0.007 0.000 1.148 73 Y CB -0.614 37.809 38.460 -0.061 0.000 0.981 73 Y HN -0.012 nan 8.280 nan 0.000 0.507 74 Y N 0.691 121.047 120.300 0.094 0.000 2.224 74 Y HA -0.183 4.373 4.550 0.010 0.000 0.289 74 Y C 2.607 178.497 175.900 -0.016 0.000 1.146 74 Y CA 1.773 59.865 58.100 -0.013 0.000 1.182 74 Y CB -0.828 37.654 38.460 0.036 0.000 0.983 74 Y HN 0.147 nan 8.280 nan 0.000 0.524 75 K N -0.689 119.812 120.400 0.168 0.000 2.026 75 K HA -0.262 4.062 4.320 0.008 0.000 0.208 75 K C 2.090 178.731 176.600 0.068 0.000 1.048 75 K CA 1.898 58.236 56.287 0.085 0.000 0.929 75 K CB -0.703 31.834 32.500 0.060 0.000 0.713 75 K HN 0.351 nan 8.250 nan 0.000 0.439 76 W N 1.623 122.892 121.300 -0.051 0.000 2.338 76 W HA -0.155 4.512 4.660 0.011 0.000 0.304 76 W C 1.989 178.443 176.519 -0.108 0.000 1.212 76 W CA 1.885 59.188 57.345 -0.070 0.000 1.264 76 W CB 0.046 29.489 29.460 -0.029 0.000 1.142 76 W HN 0.039 nan 8.180 nan 0.000 0.512 77 R N -0.394 120.190 120.500 0.140 0.000 2.081 77 R HA -0.116 4.228 4.340 0.008 0.000 0.235 77 R C 2.377 178.620 176.300 -0.096 0.000 1.131 77 R CA 1.558 57.670 56.100 0.020 0.000 0.960 77 R CB -0.995 29.293 30.300 -0.021 0.000 0.856 77 R HN 0.200 nan 8.270 nan 0.000 0.436 78 A N 0.871 123.653 122.820 -0.063 0.000 2.015 78 A HA -0.169 4.155 4.320 0.008 0.000 0.219 78 A C 1.794 179.283 177.584 -0.157 0.000 1.163 78 A CA 1.294 53.280 52.037 -0.085 0.000 0.646 78 A CB -0.190 18.784 19.000 -0.044 0.000 0.806 78 A HN 0.298 nan 8.150 nan 0.000 0.448 79 E N -1.556 118.505 120.200 -0.232 0.000 2.230 79 E HA -0.026 4.329 4.350 0.008 0.000 0.192 79 E C -0.062 176.299 176.600 -0.399 0.000 0.987 79 E CA 0.732 56.953 56.400 -0.299 0.000 0.841 79 E CB 0.081 29.577 29.700 -0.340 0.000 0.783 79 E HN 0.577 nan 8.360 nan 0.000 0.481 80 C N 1.394 120.381 119.300 -0.521 0.000 3.276 80 C HA 0.289 4.754 4.460 0.008 0.000 0.226 80 C C -1.808 172.940 174.990 -0.404 0.000 1.502 80 C CA -1.408 57.254 59.018 -0.594 0.000 1.488 80 C CB -0.125 26.994 27.740 -1.035 0.000 2.014 80 C HN 0.244 nan 8.230 nan 0.000 0.492 81 P HA -0.243 nan 4.420 nan 0.000 0.218 81 P C 1.789 178.976 177.300 -0.188 0.000 1.154 81 P CA 1.823 64.813 63.100 -0.184 0.000 0.872 81 P CB 0.090 31.697 31.700 -0.156 0.000 0.790 82 E N -0.300 119.728 120.200 -0.286 0.000 2.130 82 E HA -0.186 4.169 4.350 0.008 0.000 0.196 82 E C 1.948 178.431 176.600 -0.194 0.000 0.998 82 E CA 1.381 57.597 56.400 -0.306 0.000 0.806 82 E CB -1.090 28.237 29.700 -0.622 0.000 0.738 82 E HN 0.316 nan 8.360 nan 0.000 0.459 83 I N 1.177 121.623 120.570 -0.206 0.000 3.081 83 I HA -0.093 4.082 4.170 0.008 0.000 0.274 83 I C 2.488 178.636 176.117 0.051 0.000 1.178 83 I CA 1.016 62.292 61.300 -0.040 0.000 1.460 83 I CB 0.161 38.103 38.000 -0.096 0.000 1.137 83 I HN 0.145 nan 8.210 nan 0.000 0.443 84 S N 0.372 116.075 115.700 0.005 0.000 2.505 84 S HA 0.274 4.749 4.470 0.008 0.000 0.216 84 S C 1.909 176.540 174.600 0.051 0.000 1.018 84 S CA 0.325 58.582 58.200 0.095 0.000 0.911 84 S CB 0.326 63.596 63.200 0.117 0.000 0.818 84 S HN 0.223 nan 8.310 nan 0.000 0.497 85 A N 1.461 124.286 122.820 0.007 0.000 1.872 85 A HA 0.140 4.465 4.320 0.008 0.000 0.214 85 A C 1.033 178.638 177.584 0.034 0.000 1.187 85 A CA 1.137 53.179 52.037 0.009 0.000 0.614 85 A CB -0.424 18.569 19.000 -0.012 0.000 0.826 85 A HN 0.484 nan 8.150 nan 0.000 0.442 86 D N -0.081 120.354 120.400 0.058 0.000 2.454 86 D HA 0.482 5.126 4.640 0.008 0.000 0.225 86 D C 0.054 176.403 176.300 0.081 0.000 1.081 86 D CA -0.137 53.928 54.000 0.108 0.000 0.864 86 D CB 0.887 41.778 40.800 0.153 0.000 1.040 86 D HN 0.222 nan 8.370 nan 0.000 0.517 87 L N 3.215 124.433 121.223 -0.009 0.000 2.769 87 L HA 0.136 4.481 4.340 0.008 0.000 0.240 87 L C 0.759 177.612 176.870 -0.030 0.000 1.163 87 L CA -0.396 54.450 54.840 0.010 0.000 0.962 87 L CB 0.032 42.096 42.059 0.009 0.000 1.258 87 L HN 0.301 nan 8.230 nan 0.000 0.513 88 H N 2.423 121.516 119.070 0.038 0.000 3.125 88 H HA -0.002 4.559 4.556 0.008 0.000 0.310 88 H C -1.323 174.031 175.328 0.043 0.000 0.980 88 H CA -0.744 55.321 56.048 0.028 0.000 1.422 88 H CB 0.762 30.537 29.762 0.022 0.000 1.432 88 H HN 0.050 nan 8.280 nan 0.000 0.577 89 P HA -0.096 nan 4.420 nan 0.000 0.233 89 P C 1.220 178.583 177.300 0.105 0.000 1.167 89 P CA 0.696 63.855 63.100 0.099 0.000 0.770 89 P CB 0.163 31.891 31.700 0.046 0.000 0.837 90 R N 0.861 121.428 120.500 0.112 0.000 2.105 90 R HA -0.091 4.254 4.340 0.008 0.000 0.239 90 R C 2.076 178.445 176.300 0.116 0.000 1.135 90 R CA 2.019 58.173 56.100 0.091 0.000 0.967 90 R CB -1.910 28.425 30.300 0.058 0.000 0.861 90 R HN 0.197 nan 8.270 nan 0.000 0.442 91 S N 2.143 117.922 115.700 0.131 0.000 2.382 91 S HA -0.115 4.360 4.470 0.008 0.000 0.228 91 S C 1.771 176.502 174.600 0.218 0.000 1.027 91 S CA 1.238 59.535 58.200 0.162 0.000 0.991 91 S CB -0.342 62.950 63.200 0.153 0.000 0.823 91 S HN 0.562 nan 8.310 nan 0.000 0.469 92 I N -1.309 119.355 120.570 0.157 0.000 3.927 92 I HA 0.466 4.641 4.170 0.008 0.000 0.332 92 I C 1.109 177.251 176.117 0.043 0.000 1.485 92 I CA -1.109 60.241 61.300 0.083 0.000 1.131 92 I CB -0.606 37.410 38.000 0.027 0.000 1.092 92 I HN 0.146 nan 8.210 nan 0.000 0.410 93 I N 1.808 122.437 120.570 0.099 0.000 2.264 93 I HA -0.220 3.955 4.170 0.008 0.000 0.248 93 I C 2.176 178.352 176.117 0.099 0.000 1.111 93 I CA 1.945 63.298 61.300 0.088 0.000 1.382 93 I CB -0.421 37.633 38.000 0.089 0.000 1.060 93 I HN 0.450 nan 8.210 nan 0.000 0.418 94 G N 1.061 109.968 108.800 0.178 0.000 2.440 94 G HA2 -0.257 3.708 3.960 0.008 0.000 0.218 94 G HA3 -0.257 3.708 3.960 0.008 0.000 0.218 94 G C 1.732 176.666 174.900 0.057 0.000 1.154 94 G CA 0.626 45.900 45.100 0.291 0.000 0.767 94 G HN 0.414 nan 8.290 nan 0.000 0.552 95 L N -0.085 120.861 121.223 -0.461 0.000 2.046 95 L HA -0.000 4.344 4.340 0.008 0.000 0.208 95 L C 2.953 179.810 176.870 -0.020 0.000 1.077 95 L CA 0.650 55.184 54.840 -0.510 0.000 0.747 95 L CB -0.258 41.349 42.059 -0.753 0.000 0.896 95 L HN 0.225 nan 8.230 nan 0.000 0.432 96 L N -0.719 120.527 121.223 0.039 0.000 2.046 96 L HA -0.228 4.116 4.340 0.008 0.000 0.208 96 L C 2.615 179.551 176.870 0.110 0.000 1.077 96 L CA 1.074 55.989 54.840 0.124 0.000 0.747 96 L CB -0.662 41.465 42.059 0.113 0.000 0.896 96 L HN 0.199 nan 8.230 nan 0.000 0.432 97 K N 0.442 120.903 120.400 0.102 0.000 2.211 97 K HA -0.046 4.279 4.320 0.008 0.000 0.203 97 K C 2.018 178.702 176.600 0.141 0.000 1.050 97 K CA 1.284 57.638 56.287 0.111 0.000 0.945 97 K CB -0.374 32.194 32.500 0.113 0.000 0.732 97 K HN 0.279 nan 8.250 nan 0.000 0.451 98 A N 0.294 123.220 122.820 0.177 0.000 2.167 98 A HA 0.178 4.503 4.320 0.008 0.000 0.214 98 A C 1.319 179.090 177.584 0.312 0.000 1.151 98 A CA 1.126 53.314 52.037 0.252 0.000 0.735 98 A CB -0.308 18.864 19.000 0.287 0.000 0.802 98 A HN 0.369 nan 8.150 nan 0.000 0.467 99 G N -2.279 106.632 108.800 0.184 0.000 2.142 99 G HA2 -0.353 3.612 3.960 0.008 0.000 0.225 99 G HA3 -0.353 3.612 3.960 0.008 0.000 0.225 99 G C 0.477 175.361 174.900 -0.026 0.000 1.015 99 G CA 0.593 45.704 45.100 0.018 0.000 0.716 99 G HN 0.817 nan 8.290 nan 0.000 0.508 100 Y N 0.678 121.023 120.300 0.075 0.000 2.274 100 Y HA 0.200 4.755 4.550 0.008 0.000 0.290 100 Y C 1.103 177.057 175.900 0.090 0.000 1.145 100 Y CA 2.050 60.233 58.100 0.138 0.000 1.203 100 Y CB 0.187 38.742 38.460 0.159 0.000 0.984 100 Y HN 0.692 nan 8.280 nan 0.000 0.533 101 H N -0.548 118.351 119.070 -0.286 0.000 3.026 101 H HA 0.556 5.116 4.556 0.007 0.000 0.352 101 H C -0.683 174.453 175.328 -0.322 0.000 1.090 101 H CA -0.597 55.145 56.048 -0.511 0.000 1.268 101 H CB 1.271 30.773 29.762 -0.434 0.000 1.816 101 H HN 0.246 nan 8.280 nan 0.000 0.518 102 G N 1.859 110.144 108.800 -0.858 0.000 2.694 102 G HA2 0.537 4.502 3.960 0.008 0.000 0.290 102 G HA3 0.537 4.502 3.960 0.008 0.000 0.290 102 G C -1.677 172.581 174.900 -1.069 0.000 1.386 102 G CA -0.683 43.907 45.100 -0.851 0.000 0.872 102 G HN 0.524 nan 8.290 nan 0.000 0.475 103 V N 1.147 120.442 119.914 -1.032 0.000 2.495 103 V HA 0.404 4.529 4.120 0.008 0.000 0.298 103 V C 0.428 176.169 176.094 -0.589 0.000 1.031 103 V CA -0.698 61.020 62.300 -0.971 0.000 0.871 103 V CB 1.388 32.273 31.823 -1.563 0.000 0.988 103 V HN 0.630 nan 8.190 nan 0.000 0.432 104 L N 4.606 125.560 121.223 -0.449 0.000 2.483 104 L HA 0.223 4.567 4.340 0.008 0.000 0.276 104 L C 1.726 178.405 176.870 -0.319 0.000 1.213 104 L CA 0.028 54.671 54.840 -0.328 0.000 0.843 104 L CB 0.287 42.216 42.059 -0.216 0.000 1.107 104 L HN 0.714 nan 8.230 nan 0.000 0.487 105 R N 0.772 121.069 120.500 -0.339 0.000 2.075 105 R HA -0.019 4.326 4.340 0.008 0.000 0.232 105 R C 0.439 176.634 176.300 -0.175 0.000 1.126 105 R CA 0.769 56.705 56.100 -0.274 0.000 0.963 105 R CB -0.196 29.904 30.300 -0.334 0.000 0.858 105 R HN 0.554 nan 8.270 nan 0.000 0.435 106 S N 0.172 115.795 115.700 -0.128 0.000 2.608 106 S HA 0.365 4.840 4.470 0.008 0.000 0.291 106 S C -0.039 174.532 174.600 -0.048 0.000 1.146 106 S CA -0.837 57.326 58.200 -0.062 0.000 1.043 106 S CB 1.935 65.129 63.200 -0.010 0.000 1.037 106 S HN 0.116 nan 8.310 nan 0.000 0.520 107 R N 1.146 121.631 120.500 -0.025 0.000 2.577 107 R HA 0.257 4.602 4.340 0.008 0.000 0.269 107 R C 0.037 176.364 176.300 0.046 0.000 1.084 107 R CA -0.660 55.439 56.100 -0.001 0.000 1.163 107 R CB 0.323 30.621 30.300 -0.003 0.000 1.100 107 R HN 0.707 nan 8.270 nan 0.000 0.547 108 D N 1.035 121.488 120.400 0.087 0.000 2.433 108 D HA 0.066 4.711 4.640 0.008 0.000 0.255 108 D C -1.772 174.556 176.300 0.047 0.000 1.226 108 D CA -1.819 52.252 54.000 0.119 0.000 1.015 108 D CB -0.085 40.834 40.800 0.198 0.000 1.091 108 D HN 0.114 nan 8.370 nan 0.000 0.527 109 P HA -0.077 nan 4.420 nan 0.000 0.220 109 P C 0.851 178.152 177.300 0.001 0.000 1.144 109 P CA 1.960 65.058 63.100 -0.004 0.000 0.800 109 P CB -0.082 31.600 31.700 -0.031 0.000 0.772 110 T N -6.385 108.174 114.554 0.009 0.000 3.092 110 T HA 0.460 4.815 4.350 0.008 0.000 0.258 110 T C 1.332 176.045 174.700 0.021 0.000 1.031 110 T CA 0.251 62.359 62.100 0.014 0.000 0.925 110 T CB -0.297 68.581 68.868 0.017 0.000 1.036 110 T HN 0.203 nan 8.240 nan 0.000 0.544 111 G N 1.010 109.824 108.800 0.023 0.000 2.157 111 G HA2 -0.232 3.733 3.960 0.008 0.000 0.239 111 G HA3 -0.232 3.733 3.960 0.008 0.000 0.239 111 G C 0.130 175.043 174.900 0.023 0.000 0.982 111 G CA -0.103 45.008 45.100 0.019 0.000 0.650 111 G HN 0.666 nan 8.290 nan 0.000 0.527 112 S N 0.224 115.949 115.700 0.041 0.000 2.564 112 S HA 0.471 4.946 4.470 0.008 0.000 0.278 112 S C 0.551 175.166 174.600 0.026 0.000 1.333 112 S CA -0.049 58.179 58.200 0.046 0.000 1.048 112 S CB 1.454 64.706 63.200 0.085 0.000 0.900 112 S HN 0.510 nan 8.310 nan 0.000 0.505 113 K N 1.900 122.297 120.400 -0.006 0.000 2.326 113 K HA 0.283 4.608 4.320 0.008 0.000 0.275 113 K C -1.135 175.423 176.600 -0.071 0.000 1.018 113 K CA -0.007 56.244 56.287 -0.060 0.000 0.962 113 K CB 0.371 32.822 32.500 -0.082 0.000 0.953 113 K HN 0.327 nan 8.250 nan 0.000 0.475 114 V N 6.192 126.018 119.914 -0.146 0.000 2.409 114 V HA 0.389 4.514 4.120 0.008 0.000 0.291 114 V C -0.455 175.437 176.094 -0.336 0.000 1.020 114 V CA -0.862 61.310 62.300 -0.212 0.000 0.848 114 V CB 0.987 32.646 31.823 -0.274 0.000 0.990 114 V HN 0.578 nan 8.190 nan 0.000 0.430 115 L N 5.806 126.835 121.223 -0.323 0.000 2.334 115 L HA 0.687 5.032 4.340 0.008 0.000 0.276 115 L C -0.659 175.912 176.870 -0.498 0.000 1.014 115 L CA -0.585 53.997 54.840 -0.430 0.000 0.815 115 L CB 2.076 43.974 42.059 -0.269 0.000 1.268 115 L HN 0.448 nan 8.230 nan 0.000 0.428 116 I N 1.898 122.080 120.570 -0.647 0.000 2.509 116 I HA 0.430 4.604 4.170 0.008 0.000 0.293 116 I C -1.301 174.352 176.117 -0.774 0.000 1.020 116 I CA -0.618 60.329 61.300 -0.588 0.000 1.088 116 I CB 2.150 39.898 38.000 -0.420 0.000 1.267 116 I HN 0.417 nan 8.210 nan 0.000 0.430 117 Y N 4.171 124.071 120.300 -0.667 0.000 2.442 117 Y HA 0.536 5.090 4.550 0.007 0.000 0.344 117 Y C -0.327 175.256 175.900 -0.529 0.000 0.976 117 Y CA -0.863 56.703 58.100 -0.890 0.000 1.040 117 Y CB 2.027 39.617 38.460 -1.451 0.000 1.228 117 Y HN 0.319 nan 8.280 nan 0.000 0.451 118 R N 3.858 124.228 120.500 -0.216 0.000 2.358 118 R HA 0.320 4.664 4.340 0.008 0.000 0.309 118 R C 0.172 176.754 176.300 0.470 0.000 1.026 118 R CA -0.553 55.633 56.100 0.142 0.000 0.909 118 R CB 1.180 31.560 30.300 0.134 0.000 1.153 118 R HN 0.693 nan 8.270 nan 0.000 0.515 119 I N 2.182 123.032 120.570 0.467 0.000 2.236 119 I HA -0.289 3.885 4.170 0.008 0.000 0.249 119 I C 2.288 178.614 176.117 0.348 0.000 1.102 119 I CA 1.629 63.213 61.300 0.473 0.000 1.365 119 I CB -0.962 37.238 38.000 0.333 0.000 1.051 119 I HN 0.680 nan 8.210 nan 0.000 0.420 120 A N -0.763 122.248 122.820 0.317 0.000 2.125 120 A HA -0.181 4.144 4.320 0.008 0.000 0.219 120 A C 1.853 179.498 177.584 0.102 0.000 1.156 120 A CA 1.173 53.318 52.037 0.181 0.000 0.671 120 A CB -0.808 18.262 19.000 0.117 0.000 0.794 120 A HN 0.546 nan 8.150 nan 0.000 0.459 121 H N -3.755 115.515 119.070 0.332 0.000 2.520 121 H HA 0.042 4.602 4.556 0.008 0.000 0.284 121 H C -0.595 175.003 175.328 0.449 0.000 1.037 121 H CA -0.301 55.953 56.048 0.344 0.000 1.168 121 H CB 0.190 30.137 29.762 0.308 0.000 1.497 121 H HN 0.660 nan 8.280 nan 0.000 0.547 122 W N 3.197 124.697 121.300 0.334 0.000 2.283 122 W HA 0.231 4.895 4.660 0.008 0.000 0.317 122 W C -0.696 176.002 176.519 0.297 0.000 1.042 122 W CA -1.527 55.945 57.345 0.211 0.000 1.348 122 W CB 0.383 29.879 29.460 0.059 0.000 1.216 122 W HN -0.100 nan 8.180 nan 0.000 0.404 123 D N 8.715 129.374 120.400 0.432 0.000 2.365 123 D HA 0.152 4.797 4.640 0.008 0.000 0.237 123 D C -1.383 174.939 176.300 0.037 0.000 1.190 123 D CA -2.015 52.062 54.000 0.129 0.000 0.867 123 D CB 1.817 42.732 40.800 0.192 0.000 1.050 123 D HN 0.256 nan 8.370 nan 0.000 0.491 124 P HA -0.011 nan 4.420 nan 0.000 0.245 124 P C 0.390 177.636 177.300 -0.091 0.000 1.212 124 P CA 0.292 63.192 63.100 -0.334 0.000 0.774 124 P CB 0.440 31.640 31.700 -0.833 0.000 0.999 125 K N -0.698 119.638 120.400 -0.105 0.000 2.418 125 K HA 0.072 4.397 4.320 0.008 0.000 0.195 125 K C 1.658 178.222 176.600 -0.060 0.000 1.035 125 K CA 0.585 56.828 56.287 -0.075 0.000 1.003 125 K CB -0.155 32.289 32.500 -0.093 0.000 0.793 125 K HN 0.046 nan 8.250 nan 0.000 0.494 126 V N -0.768 119.112 119.914 -0.058 0.000 3.219 126 V HA 0.240 4.364 4.120 0.008 0.000 0.240 126 V C -0.321 175.493 176.094 -0.467 0.000 1.222 126 V CA 0.237 62.358 62.300 -0.298 0.000 1.181 126 V CB 0.195 31.772 31.823 -0.410 0.000 0.941 126 V HN -0.009 nan 8.190 nan 0.000 0.471 127 F N 1.239 121.348 119.950 0.265 0.000 2.507 127 F HA 0.559 5.091 4.527 0.009 0.000 0.325 127 F C 0.753 176.782 175.800 0.383 0.000 1.116 127 F CA -0.890 57.272 58.000 0.270 0.000 0.930 127 F CB 1.455 40.579 39.000 0.206 0.000 1.146 127 F HN -0.042 nan 8.300 nan 0.000 0.447 128 T N -0.740 114.049 114.554 0.391 0.000 2.828 128 T HA 0.454 4.809 4.350 0.008 0.000 0.290 128 T C 1.261 176.086 174.700 0.208 0.000 1.019 128 T CA -0.187 62.112 62.100 0.331 0.000 1.031 128 T CB 1.431 70.452 68.868 0.257 0.000 1.001 128 T HN 0.714 nan 8.240 nan 0.000 0.531 129 A N 0.574 123.491 122.820 0.161 0.000 1.978 129 A HA -0.029 4.296 4.320 0.008 0.000 0.220 129 A C 2.055 179.601 177.584 -0.063 0.000 1.170 129 A CA 1.338 53.336 52.037 -0.065 0.000 0.636 129 A CB -1.413 17.583 19.000 -0.006 0.000 0.810 129 A HN 0.952 nan 8.150 nan 0.000 0.448 130 Y N 0.243 120.618 120.300 0.125 0.000 2.181 130 Y HA -0.210 4.345 4.550 0.007 0.000 0.288 130 Y C 2.358 178.322 175.900 0.107 0.000 1.146 130 Y CA 0.928 59.096 58.100 0.113 0.000 1.164 130 Y CB -0.198 38.294 38.460 0.053 0.000 0.982 130 Y HN 0.280 nan 8.280 nan 0.000 0.515 131 D N -0.146 120.391 120.400 0.229 0.000 2.104 131 D HA -0.167 4.478 4.640 0.008 0.000 0.194 131 D C 2.288 178.594 176.300 0.010 0.000 0.994 131 D CA 1.512 55.607 54.000 0.158 0.000 0.830 131 D CB -0.462 40.483 40.800 0.242 0.000 0.959 131 D HN 0.166 nan 8.370 nan 0.000 0.452 132 V N 0.695 120.490 119.914 -0.199 0.000 2.358 132 V HA -0.209 3.916 4.120 0.008 0.000 0.246 132 V C 2.221 178.253 176.094 -0.102 0.000 1.047 132 V CA 1.171 63.209 62.300 -0.436 0.000 1.035 132 V CB -0.638 30.530 31.823 -1.090 0.000 0.658 132 V HN 0.113 nan 8.190 nan 0.000 0.452 133 F N 0.756 120.647 119.950 -0.098 0.000 2.126 133 F HA -0.228 4.303 4.527 0.007 0.000 0.299 133 F C 2.750 178.600 175.800 0.084 0.000 1.096 133 F CA 1.921 59.940 58.000 0.032 0.000 1.255 133 F CB -0.058 39.024 39.000 0.136 0.000 0.997 133 F HN -0.049 nan 8.300 nan 0.000 0.479 134 R N 0.065 120.778 120.500 0.356 0.000 2.127 134 R HA -0.168 4.176 4.340 0.008 0.000 0.238 134 R C 1.975 178.405 176.300 0.217 0.000 1.134 134 R CA 1.677 57.937 56.100 0.266 0.000 0.975 134 R CB -0.502 29.916 30.300 0.197 0.000 0.865 134 R HN 0.240 nan 8.270 nan 0.000 0.447 135 V N 0.218 120.238 119.914 0.177 0.000 2.287 135 V HA -0.261 3.864 4.120 0.008 0.000 0.248 135 V C 2.234 178.449 176.094 0.202 0.000 1.053 135 V CA 2.223 64.644 62.300 0.202 0.000 1.027 135 V CB -0.429 31.536 31.823 0.236 0.000 0.646 135 V HN 0.379 nan 8.190 nan 0.000 0.447 136 S N -0.299 115.490 115.700 0.148 0.000 2.382 136 S HA -0.142 4.333 4.470 0.008 0.000 0.228 136 S C 1.856 176.491 174.600 0.060 0.000 1.027 136 S CA 1.345 59.594 58.200 0.080 0.000 0.991 136 S CB -0.364 62.782 63.200 -0.092 0.000 0.823 136 S HN 0.383 nan 8.310 nan 0.000 0.469 137 L N 1.502 122.802 121.223 0.128 0.000 2.046 137 L HA -0.007 4.338 4.340 0.008 0.000 0.208 137 L C 1.954 178.912 176.870 0.148 0.000 1.077 137 L CA 1.482 56.376 54.840 0.090 0.000 0.747 137 L CB -0.468 41.727 42.059 0.228 0.000 0.896 137 L HN 0.295 nan 8.230 nan 0.000 0.432 138 I N -1.689 119.001 120.570 0.200 0.000 2.163 138 I HA -0.309 3.865 4.170 0.008 0.000 0.240 138 I C 2.267 178.561 176.117 0.295 0.000 1.081 138 I CA 1.626 63.062 61.300 0.227 0.000 1.353 138 I CB -0.513 37.608 38.000 0.201 0.000 1.054 138 I HN 0.206 nan 8.210 nan 0.000 0.407 139 T N 0.092 114.866 114.554 0.366 0.000 2.684 139 T HA -0.178 4.177 4.350 0.008 0.000 0.267 139 T C 2.101 177.009 174.700 0.346 0.000 1.036 139 T CA 1.928 64.345 62.100 0.528 0.000 1.148 139 T CB -0.159 69.054 68.868 0.575 0.000 0.863 139 T HN 0.296 nan 8.240 nan 0.000 0.436 140 S N 1.059 116.847 115.700 0.147 0.000 2.368 140 S HA -0.098 4.377 4.470 0.008 0.000 0.225 140 S C 2.058 176.826 174.600 0.280 0.000 1.030 140 S CA 0.846 59.054 58.200 0.013 0.000 0.999 140 S CB -0.251 62.596 63.200 -0.589 0.000 0.844 140 S HN 0.484 nan 8.310 nan 0.000 0.459 141 E N 1.066 121.491 120.200 0.375 0.000 2.204 141 E HA -0.027 4.327 4.350 0.008 0.000 0.194 141 E C 2.000 178.834 176.600 0.390 0.000 0.989 141 E CA 0.572 57.265 56.400 0.489 0.000 0.824 141 E CB -0.268 29.716 29.700 0.473 0.000 0.756 141 E HN 0.491 nan 8.360 nan 0.000 0.477 142 L N 0.571 122.007 121.223 0.355 0.000 2.068 142 L HA -0.033 4.312 4.340 0.008 0.000 0.204 142 L C 2.627 179.676 176.870 0.298 0.000 1.076 142 L CA 0.780 55.810 54.840 0.316 0.000 0.753 142 L CB -0.490 41.811 42.059 0.404 0.000 0.910 142 L HN 0.128 nan 8.230 nan 0.000 0.439 143 I N -3.611 117.151 120.570 0.319 0.000 2.761 143 I HA -0.105 4.070 4.170 0.008 0.000 0.261 143 I C 2.347 178.546 176.117 0.136 0.000 1.198 143 I CA 0.648 62.078 61.300 0.216 0.000 1.482 143 I CB -0.269 37.817 38.000 0.144 0.000 1.100 143 I HN -0.029 nan 8.210 nan 0.000 0.445 144 V N 1.817 121.827 119.914 0.161 0.000 2.913 144 V HA -0.214 3.910 4.120 0.008 0.000 0.260 144 V C 2.358 178.474 176.094 0.036 0.000 1.098 144 V CA 1.825 64.180 62.300 0.092 0.000 1.121 144 V CB -0.624 31.268 31.823 0.114 0.000 0.714 144 V HN 0.593 nan 8.190 nan 0.000 0.487 145 Q N -0.135 119.701 119.800 0.059 0.000 2.369 145 Q HA -0.048 4.297 4.340 0.008 0.000 0.206 145 Q C 0.384 176.395 176.000 0.018 0.000 0.963 145 Q CA 0.523 56.338 55.803 0.021 0.000 0.894 145 Q CB 0.047 28.771 28.738 -0.023 0.000 0.965 145 Q HN 0.704 nan 8.270 nan 0.000 0.475 146 E N 0.611 120.828 120.200 0.029 0.000 2.152 146 E HA 0.048 4.403 4.350 0.008 0.000 0.285 146 E C 0.641 177.246 176.600 0.008 0.000 1.043 146 E CA -0.365 56.046 56.400 0.019 0.000 0.839 146 E CB 1.495 31.207 29.700 0.019 0.000 1.069 146 E HN -0.062 nan 8.360 nan 0.000 0.399 147 V N 3.612 123.532 119.914 0.009 0.000 2.392 147 V HA -0.254 3.870 4.120 0.008 0.000 0.249 147 V C 1.897 177.998 176.094 0.011 0.000 1.059 147 V CA 1.618 63.924 62.300 0.011 0.000 1.051 147 V CB -0.332 31.505 31.823 0.023 0.000 0.658 147 V HN 0.633 nan 8.190 nan 0.000 0.455 148 E N -0.129 120.077 120.200 0.009 0.000 2.150 148 E HA -0.150 4.205 4.350 0.008 0.000 0.193 148 E C 2.316 178.919 176.600 0.006 0.000 0.985 148 E CA 1.618 58.023 56.400 0.008 0.000 0.814 148 E CB -0.509 29.193 29.700 0.003 0.000 0.752 148 E HN 0.575 nan 8.360 nan 0.000 0.466 149 T N 1.454 116.009 114.554 0.003 0.000 2.857 149 T HA -0.092 4.263 4.350 0.008 0.000 0.266 149 T C 1.871 176.569 174.700 -0.004 0.000 1.048 149 T CA 0.869 62.971 62.100 0.003 0.000 1.139 149 T CB -0.028 68.845 68.868 0.008 0.000 0.874 149 T HN 0.210 nan 8.240 nan 0.000 0.455 150 Q N 0.569 120.359 119.800 -0.016 0.000 2.124 150 Q HA -0.033 4.312 4.340 0.008 0.000 0.202 150 Q C 2.528 178.512 176.000 -0.027 0.000 0.977 150 Q CA 1.206 56.981 55.803 -0.046 0.000 0.850 150 Q CB -0.088 28.609 28.738 -0.068 0.000 0.901 150 Q HN 0.419 nan 8.270 nan 0.000 0.429 151 R N 0.047 120.548 120.500 0.001 0.000 2.093 151 R HA 0.001 4.346 4.340 0.008 0.000 0.224 151 R C 1.040 177.352 176.300 0.020 0.000 1.101 151 R CA 1.318 57.430 56.100 0.021 0.000 0.979 151 R CB 0.093 30.416 30.300 0.038 0.000 0.877 151 R HN 0.279 nan 8.270 nan 0.000 0.441 152 N N -0.701 118.009 118.700 0.017 0.000 2.205 152 N HA 0.158 4.902 4.740 0.008 0.000 0.201 152 N C 0.121 175.647 175.510 0.026 0.000 1.128 152 N CA 0.230 53.293 53.050 0.023 0.000 0.867 152 N CB 1.565 40.066 38.487 0.022 0.000 0.996 152 N HN 0.223 nan 8.380 nan 0.000 0.503 153 G N 1.407 110.218 108.800 0.019 0.000 2.698 153 G HA2 -0.221 3.744 3.960 0.008 0.000 0.233 153 G HA3 -0.221 3.744 3.960 0.008 0.000 0.233 153 G C -0.615 174.306 174.900 0.034 0.000 1.352 153 G CA -0.026 45.090 45.100 0.026 0.000 0.879 153 G HN 0.310 nan 8.290 nan 0.000 0.567 154 I N -3.291 117.307 120.570 0.047 0.000 2.934 154 I HA 0.977 5.152 4.170 0.008 0.000 0.306 154 I C -0.606 175.567 176.117 0.093 0.000 1.110 154 I CA -1.547 59.783 61.300 0.049 0.000 1.019 154 I CB 2.340 40.357 38.000 0.028 0.000 1.227 154 I HN 0.604 nan 8.210 nan 0.000 0.434 155 K N 2.783 123.251 120.400 0.113 0.000 2.316 155 K HA 0.916 5.241 4.320 0.008 0.000 0.251 155 K C -1.208 175.458 176.600 0.110 0.000 0.934 155 K CA -0.538 55.865 56.287 0.193 0.000 0.802 155 K CB 2.292 35.020 32.500 0.379 0.000 1.171 155 K HN 0.915 nan 8.250 nan 0.000 0.426 156 A N 3.292 126.215 122.820 0.172 0.000 2.343 156 A HA 0.680 5.005 4.320 0.008 0.000 0.316 156 A C -0.950 176.722 177.584 0.148 0.000 1.104 156 A CA -0.689 51.429 52.037 0.135 0.000 0.768 156 A CB 0.403 19.570 19.000 0.277 0.000 1.213 156 A HN 0.702 nan 8.150 nan 0.000 0.456 157 I N 1.842 122.368 120.570 -0.073 0.000 2.339 157 I HA 0.353 4.528 4.170 0.008 0.000 0.290 157 I C -1.252 174.766 176.117 -0.165 0.000 0.994 157 I CA -0.176 61.050 61.300 -0.122 0.000 1.191 157 I CB 1.304 39.045 38.000 -0.432 0.000 1.343 157 I HN 0.566 nan 8.210 nan 0.000 0.458 158 F N 4.307 124.204 119.950 -0.088 0.000 2.375 158 F HA 0.229 4.760 4.527 0.006 0.000 0.361 158 F C 0.336 176.033 175.800 -0.171 0.000 1.117 158 F CA -0.676 57.274 58.000 -0.084 0.000 1.037 158 F CB 0.949 39.891 39.000 -0.097 0.000 1.192 158 F HN 0.364 nan 8.300 nan 0.000 0.452 159 D N 5.044 125.406 120.400 -0.063 0.000 2.365 159 D HA 0.154 4.799 4.640 0.008 0.000 0.237 159 D C 0.599 176.923 176.300 0.038 0.000 1.190 159 D CA 0.124 54.071 54.000 -0.089 0.000 0.867 159 D CB 0.773 41.540 40.800 -0.054 0.000 1.050 159 D HN 0.553 nan 8.370 nan 0.000 0.491 160 L N 2.708 123.909 121.223 -0.037 0.000 2.612 160 L HA 0.148 4.493 4.340 0.008 0.000 0.230 160 L C 1.264 178.172 176.870 0.063 0.000 1.140 160 L CA -0.091 54.725 54.840 -0.039 0.000 0.896 160 L CB -0.291 41.541 42.059 -0.378 0.000 1.065 160 L HN 0.423 nan 8.230 nan 0.000 0.447 161 E N 1.105 121.352 120.200 0.078 0.000 2.465 161 E HA 0.074 4.429 4.350 0.008 0.000 0.260 161 E C 1.127 177.811 176.600 0.140 0.000 0.980 161 E CA 0.820 57.285 56.400 0.109 0.000 0.927 161 E CB 0.398 30.170 29.700 0.121 0.000 0.934 161 E HN 0.350 nan 8.360 nan 0.000 0.459 162 G N 4.654 113.535 108.800 0.135 0.000 2.159 162 G HA2 -0.275 3.690 3.960 0.008 0.000 0.256 162 G HA3 -0.275 3.690 3.960 0.008 0.000 0.256 162 G C -0.011 174.998 174.900 0.182 0.000 0.977 162 G CA 0.018 45.197 45.100 0.132 0.000 0.652 162 G HN 0.689 nan 8.290 nan 0.000 0.531 163 W N 2.211 123.515 121.300 0.007 0.000 2.385 163 W HA 0.392 5.058 4.660 0.011 0.000 0.336 163 W C -0.087 176.499 176.519 0.113 0.000 1.351 163 W CA 0.748 58.116 57.345 0.039 0.000 1.295 163 W CB 0.448 29.921 29.460 0.021 0.000 1.239 163 W HN 0.273 nan 8.180 nan 0.000 0.565 164 Q N 4.756 124.440 119.800 -0.193 0.000 2.399 164 Q HA 0.193 4.538 4.340 0.008 0.000 0.276 164 Q C 0.735 176.480 176.000 -0.425 0.000 1.098 164 Q CA -0.888 54.741 55.803 -0.290 0.000 0.827 164 Q CB 0.970 29.523 28.738 -0.307 0.000 1.386 164 Q HN 0.464 nan 8.270 nan 0.000 0.443 165 F N 1.105 120.977 119.950 -0.129 0.000 2.202 165 F HA -0.227 4.304 4.527 0.008 0.000 0.301 165 F C 2.402 178.109 175.800 -0.155 0.000 1.082 165 F CA 1.778 59.740 58.000 -0.063 0.000 1.313 165 F CB -0.558 38.438 39.000 -0.006 0.000 1.024 165 F HN 0.558 nan 8.300 nan 0.000 0.495 166 S N -1.264 114.348 115.700 -0.146 0.000 2.399 166 S HA -0.221 4.254 4.470 0.008 0.000 0.231 166 S C 1.681 176.024 174.600 -0.428 0.000 1.022 166 S CA 1.433 59.462 58.200 -0.286 0.000 0.983 166 S CB -1.019 61.938 63.200 -0.405 0.000 0.803 166 S HN 0.520 nan 8.310 nan 0.000 0.480 167 H N 1.901 120.584 119.070 -0.643 0.000 2.357 167 H HA 0.264 4.825 4.556 0.009 0.000 0.301 167 H C 2.572 177.658 175.328 -0.404 0.000 1.082 167 H CA 1.317 56.791 56.048 -0.955 0.000 1.342 167 H CB -0.407 28.246 29.762 -1.848 0.000 1.389 167 H HN 0.570 nan 8.280 nan 0.000 0.511 168 A N 0.621 123.402 122.820 -0.064 0.000 1.969 168 A HA -0.170 4.154 4.320 0.008 0.000 0.218 168 A C 2.022 179.790 177.584 0.306 0.000 1.169 168 A CA 1.055 53.334 52.037 0.404 0.000 0.635 168 A CB -0.923 18.440 19.000 0.606 0.000 0.810 168 A HN 0.450 nan 8.150 nan 0.000 0.445 169 F N 0.923 120.924 119.950 0.086 0.000 2.184 169 F HA -0.251 4.281 4.527 0.008 0.000 0.301 169 F C 2.350 178.193 175.800 0.071 0.000 1.076 169 F CA 2.279 60.312 58.000 0.054 0.000 1.295 169 F CB -0.053 38.943 39.000 -0.006 0.000 1.026 169 F HN 0.332 nan 8.300 nan 0.000 0.494 170 Q N -0.456 119.437 119.800 0.155 0.000 2.424 170 Q HA 0.059 4.404 4.340 0.008 0.000 0.204 170 Q C 0.031 176.095 176.000 0.106 0.000 0.933 170 Q CA 0.262 56.135 55.803 0.118 0.000 0.929 170 Q CB 0.425 29.353 28.738 0.317 0.000 1.037 170 Q HN 0.251 nan 8.270 nan 0.000 0.511 171 I N 3.034 123.711 120.570 0.179 0.000 2.256 171 I HA 0.075 4.250 4.170 0.008 0.000 0.294 171 I C 0.864 177.024 176.117 0.072 0.000 1.127 171 I CA 0.088 61.489 61.300 0.169 0.000 1.247 171 I CB -0.495 37.684 38.000 0.298 0.000 1.460 171 I HN -0.025 nan 8.210 nan 0.000 0.511 172 T N 3.617 118.175 114.554 0.007 0.000 2.816 172 T HA 0.358 4.712 4.350 0.008 0.000 0.282 172 T C -1.617 173.101 174.700 0.031 0.000 0.993 172 T CA -1.512 60.581 62.100 -0.012 0.000 0.994 172 T CB 1.206 70.046 68.868 -0.047 0.000 1.025 172 T HN 0.194 nan 8.240 nan 0.000 0.529 173 P HA -0.068 nan 4.420 nan 0.000 0.216 173 P C 1.745 179.077 177.300 0.054 0.000 1.150 173 P CA 1.046 64.191 63.100 0.075 0.000 0.843 173 P CB -0.149 31.593 31.700 0.070 0.000 0.787 174 S N -0.959 114.754 115.700 0.021 0.000 2.383 174 S HA -0.085 4.390 4.470 0.008 0.000 0.227 174 S C 1.966 176.585 174.600 0.031 0.000 1.026 174 S CA 1.042 59.242 58.200 -0.001 0.000 0.981 174 S CB -1.055 62.149 63.200 0.008 0.000 0.818 174 S HN -0.023 nan 8.310 nan 0.000 0.472 175 V N 1.943 121.892 119.914 0.059 0.000 2.379 175 V HA -0.133 3.992 4.120 0.008 0.000 0.245 175 V C 2.652 178.846 176.094 0.167 0.000 1.044 175 V CA 1.553 63.926 62.300 0.122 0.000 1.036 175 V CB -1.195 30.666 31.823 0.063 0.000 0.664 175 V HN 0.522 nan 8.190 nan 0.000 0.453 176 A N -0.108 122.780 122.820 0.112 0.000 1.908 176 A HA -0.299 4.025 4.320 0.008 0.000 0.218 176 A C 2.326 179.972 177.584 0.103 0.000 1.181 176 A CA 2.369 54.473 52.037 0.112 0.000 0.627 176 A CB -0.494 18.576 19.000 0.116 0.000 0.818 176 A HN 0.528 nan 8.150 nan 0.000 0.445 177 K N -0.237 120.147 120.400 -0.027 0.000 2.057 177 K HA -0.129 4.196 4.320 0.008 0.000 0.206 177 K C 1.993 178.561 176.600 -0.054 0.000 1.050 177 K CA 1.643 57.730 56.287 -0.333 0.000 0.935 177 K CB -0.137 31.988 32.500 -0.625 0.000 0.715 177 K HN 0.450 nan 8.250 nan 0.000 0.439 178 K N 0.342 120.815 120.400 0.122 0.000 2.148 178 K HA -0.070 4.255 4.320 0.008 0.000 0.204 178 K C 2.013 178.964 176.600 0.584 0.000 1.050 178 K CA 1.268 57.791 56.287 0.393 0.000 0.942 178 K CB -0.056 32.618 32.500 0.291 0.000 0.724 178 K HN 0.158 nan 8.250 nan 0.000 0.446 179 I N 0.997 121.837 120.570 0.450 0.000 2.179 179 I HA -0.308 3.867 4.170 0.008 0.000 0.242 179 I C 2.494 178.686 176.117 0.125 0.000 1.088 179 I CA 1.194 62.634 61.300 0.233 0.000 1.357 179 I CB -0.407 37.620 38.000 0.045 0.000 1.051 179 I HN 0.159 nan 8.210 nan 0.000 0.409 180 A N 0.767 123.651 122.820 0.108 0.000 1.917 180 A HA -0.253 4.072 4.320 0.008 0.000 0.219 180 A C 2.533 180.169 177.584 0.087 0.000 1.182 180 A CA 2.185 54.273 52.037 0.085 0.000 0.633 180 A CB -0.957 18.127 19.000 0.141 0.000 0.819 180 A HN 0.466 nan 8.150 nan 0.000 0.448 181 A N -0.133 122.763 122.820 0.125 0.000 1.877 181 A HA -0.039 4.286 4.320 0.008 0.000 0.216 181 A C 2.329 179.930 177.584 0.029 0.000 1.186 181 A CA 2.402 54.512 52.037 0.121 0.000 0.620 181 A CB -1.324 17.837 19.000 0.268 0.000 0.822 181 A HN 1.223 nan 8.150 nan 0.000 0.443 182 V N -2.043 117.858 119.914 -0.021 0.000 2.759 182 V HA -0.088 4.037 4.120 0.008 0.000 0.256 182 V C 2.057 178.130 176.094 -0.035 0.000 1.080 182 V CA 1.755 63.980 62.300 -0.125 0.000 1.101 182 V CB -0.875 30.824 31.823 -0.206 0.000 0.698 182 V HN 0.443 nan 8.190 nan 0.000 0.477 183 L N 1.199 122.418 121.223 -0.007 0.000 2.395 183 L HA 0.013 4.358 4.340 0.008 0.000 0.218 183 L C 2.508 179.388 176.870 0.018 0.000 1.130 183 L CA 1.535 56.375 54.840 0.000 0.000 0.826 183 L CB -0.620 41.438 42.059 -0.002 0.000 0.941 183 L HN 0.692 nan 8.230 nan 0.000 0.451 184 T N -5.578 108.992 114.554 0.027 0.000 3.311 184 T HA 0.059 4.414 4.350 0.008 0.000 0.239 184 T C 0.750 175.469 174.700 0.033 0.000 0.976 184 T CA 0.264 62.383 62.100 0.033 0.000 1.283 184 T CB 0.278 69.172 68.868 0.043 0.000 1.113 184 T HN -0.042 nan 8.240 nan 0.000 0.392 185 D N -0.286 120.138 120.400 0.039 0.000 2.822 185 D HA 0.418 5.062 4.640 0.008 0.000 0.327 185 D C 0.317 176.650 176.300 0.055 0.000 1.577 185 D CA -0.144 53.880 54.000 0.040 0.000 0.785 185 D CB 0.453 41.275 40.800 0.037 0.000 1.199 185 D HN 0.289 nan 8.370 nan 0.000 0.443 186 S N -0.523 115.207 115.700 0.051 0.000 2.733 186 S HA 0.301 4.776 4.470 0.008 0.000 0.247 186 S C -0.331 174.341 174.600 0.119 0.000 1.043 186 S CA -0.387 57.853 58.200 0.068 0.000 1.066 186 S CB 1.089 64.284 63.200 -0.009 0.000 1.045 186 S HN 0.269 nan 8.310 nan 0.000 0.586 187 F N 3.304 123.216 119.950 -0.063 0.000 2.569 187 F HA 0.469 4.999 4.527 0.004 0.000 0.312 187 F C -2.676 173.011 175.800 -0.188 0.000 1.109 187 F CA -1.986 55.975 58.000 -0.066 0.000 0.919 187 F CB 1.968 40.891 39.000 -0.128 0.000 1.211 187 F HN -0.194 nan 8.300 nan 0.000 0.446 188 P HA 0.164 nan 4.420 nan 0.000 0.225 188 P C -1.074 176.047 177.300 -0.299 0.000 1.768 188 P CA 0.604 63.271 63.100 -0.721 0.000 0.943 188 P CB -0.189 30.555 31.700 -1.593 0.000 1.936 189 L N 0.699 121.953 121.223 0.052 0.000 2.410 189 L HA 0.390 4.735 4.340 0.008 0.000 0.270 189 L C 0.425 177.315 176.870 0.032 0.000 0.983 189 L CA -1.018 53.865 54.840 0.071 0.000 0.822 189 L CB 2.834 44.998 42.059 0.175 0.000 1.285 189 L HN -0.131 nan 8.230 nan 0.000 0.409 190 K N 2.554 122.957 120.400 0.004 0.000 2.349 190 K HA 0.257 4.582 4.320 0.008 0.000 0.289 190 K C -0.702 175.917 176.600 0.032 0.000 1.064 190 K CA -0.381 55.913 56.287 0.012 0.000 0.947 190 K CB 1.116 33.620 32.500 0.006 0.000 1.007 190 K HN 0.226 nan 8.250 nan 0.000 0.478 191 V N 5.468 125.402 119.914 0.035 0.000 2.372 191 V HA 0.080 4.205 4.120 0.008 0.000 0.261 191 V C 1.202 177.329 176.094 0.055 0.000 1.055 191 V CA -0.210 62.118 62.300 0.047 0.000 0.930 191 V CB 0.552 32.398 31.823 0.038 0.000 1.031 191 V HN 0.704 nan 8.190 nan 0.000 0.479 192 R N 3.143 123.688 120.500 0.075 0.000 2.312 192 R HA 0.310 4.655 4.340 0.008 0.000 0.205 192 R C 0.762 177.131 176.300 0.116 0.000 0.904 192 R CA 0.457 56.607 56.100 0.084 0.000 1.052 192 R CB 1.134 31.485 30.300 0.084 0.000 1.014 192 R HN 0.770 nan 8.270 nan 0.000 0.503 193 G N 0.806 109.688 108.800 0.137 0.000 2.658 193 G HA2 0.352 4.317 3.960 0.008 0.000 0.301 193 G HA3 0.352 4.317 3.960 0.008 0.000 0.301 193 G C -1.387 173.617 174.900 0.175 0.000 1.481 193 G CA -0.613 44.587 45.100 0.166 0.000 0.931 193 G HN -0.091 nan 8.290 nan 0.000 0.573 194 I N 2.740 123.353 120.570 0.072 0.000 2.418 194 I HA 0.392 4.567 4.170 0.008 0.000 0.287 194 I C -0.630 175.490 176.117 0.006 0.000 1.008 194 I CA -0.785 60.581 61.300 0.111 0.000 1.104 194 I CB 1.665 39.707 38.000 0.071 0.000 1.264 194 I HN 0.484 nan 8.210 nan 0.000 0.438 195 H N 6.945 126.140 119.070 0.210 0.000 2.638 195 H HA 0.460 5.022 4.556 0.011 0.000 0.317 195 H C -0.617 174.807 175.328 0.160 0.000 1.006 195 H CA -0.584 55.611 56.048 0.246 0.000 1.222 195 H CB 2.192 32.092 29.762 0.230 0.000 1.419 195 H HN 0.363 nan 8.280 nan 0.000 0.489 196 L N 5.926 127.264 121.223 0.192 0.000 2.264 196 L HA 0.441 4.786 4.340 0.008 0.000 0.289 196 L C 0.574 177.492 176.870 0.080 0.000 1.044 196 L CA -0.560 54.305 54.840 0.042 0.000 0.807 196 L CB 0.882 42.864 42.059 -0.128 0.000 1.192 196 L HN 0.478 nan 8.230 nan 0.000 0.425 197 I N -0.003 120.525 120.570 -0.070 0.000 2.846 197 I HA 0.482 4.656 4.170 0.008 0.000 0.307 197 I C 0.018 176.055 176.117 -0.134 0.000 1.053 197 I CA -0.799 60.417 61.300 -0.139 0.000 1.050 197 I CB 1.886 39.533 38.000 -0.588 0.000 1.239 197 I HN 0.702 nan 8.210 nan 0.000 0.439 198 N N 1.013 119.708 118.700 -0.009 0.000 2.725 198 N HA -0.245 4.500 4.740 0.008 0.000 0.249 198 N C -0.385 175.115 175.510 -0.016 0.000 1.103 198 N CA 0.965 54.041 53.050 0.045 0.000 0.707 198 N CB -0.963 37.550 38.487 0.044 0.000 1.043 198 N HN 0.840 nan 8.380 nan 0.000 0.553 199 E N 1.544 121.718 120.200 -0.044 0.000 2.299 199 E HA 0.142 4.497 4.350 0.008 0.000 0.272 199 E C -2.156 174.438 176.600 -0.010 0.000 1.043 199 E CA -1.565 54.764 56.400 -0.117 0.000 0.895 199 E CB 0.749 30.381 29.700 -0.114 0.000 1.011 199 E HN 0.113 nan 8.360 nan 0.000 0.432 200 P HA 0.019 nan 4.420 nan 0.000 0.279 200 P C 0.925 178.113 177.300 -0.186 0.000 1.252 200 P CA -0.471 62.608 63.100 -0.035 0.000 0.811 200 P CB 1.315 33.021 31.700 0.011 0.000 1.035 201 V N 2.104 121.853 119.914 -0.275 0.000 2.277 201 V HA -0.276 3.848 4.120 0.008 0.000 0.253 201 V C 2.308 178.117 176.094 -0.476 0.000 1.067 201 V CA 2.623 64.581 62.300 -0.569 0.000 1.047 201 V CB -1.400 30.299 31.823 -0.206 0.000 0.649 201 V HN 0.626 nan 8.190 nan 0.000 0.447 202 I N -3.091 117.377 120.570 -0.172 0.000 2.916 202 I HA -0.152 4.023 4.170 0.008 0.000 0.267 202 I C 2.212 178.353 176.117 0.039 0.000 1.263 202 I CA 1.517 62.796 61.300 -0.035 0.000 1.471 202 I CB -0.624 37.264 38.000 -0.188 0.000 1.089 202 I HN 0.240 nan 8.210 nan 0.000 0.468 203 F N 2.171 121.984 119.950 -0.229 0.000 2.456 203 F HA -0.054 4.476 4.527 0.005 0.000 0.298 203 F C 2.352 178.143 175.800 -0.016 0.000 1.104 203 F CA 1.170 58.993 58.000 -0.295 0.000 1.435 203 F CB -0.326 38.377 39.000 -0.495 0.000 1.078 203 F HN 0.071 nan 8.300 nan 0.000 0.546 204 H N -0.089 118.982 119.070 0.002 0.000 2.387 204 H HA -0.048 4.514 4.556 0.010 0.000 0.299 204 H C 2.402 177.693 175.328 -0.062 0.000 1.099 204 H CA 0.992 57.035 56.048 -0.008 0.000 1.315 204 H CB -1.112 28.672 29.762 0.037 0.000 1.380 204 H HN 0.334 nan 8.280 nan 0.000 0.513 205 A N 0.570 123.431 122.820 0.068 0.000 1.969 205 A HA -0.076 4.249 4.320 0.008 0.000 0.218 205 A C 2.728 180.272 177.584 -0.066 0.000 1.169 205 A CA 1.375 53.432 52.037 0.034 0.000 0.635 205 A CB -0.644 18.413 19.000 0.095 0.000 0.810 205 A HN 0.237 nan 8.150 nan 0.000 0.445 206 V N -1.464 118.309 119.914 -0.236 0.000 2.270 206 V HA -0.207 3.917 4.120 0.008 0.000 0.245 206 V C 2.233 178.089 176.094 -0.397 0.000 1.043 206 V CA 1.975 64.058 62.300 -0.361 0.000 1.014 206 V CB -1.002 30.376 31.823 -0.743 0.000 0.645 206 V HN 0.613 nan 8.190 nan 0.000 0.447 207 F N 2.042 121.579 119.950 -0.688 0.000 2.161 207 F HA -0.226 4.302 4.527 0.001 0.000 0.300 207 F C 2.703 178.392 175.800 -0.185 0.000 1.089 207 F CA 1.680 59.461 58.000 -0.365 0.000 1.282 207 F CB -0.302 38.567 39.000 -0.219 0.000 1.010 207 F HN 0.249 nan 8.300 nan 0.000 0.485 208 S N -0.274 115.389 115.700 -0.061 0.000 2.474 208 S HA -0.213 4.262 4.470 0.008 0.000 0.235 208 S C 1.866 176.362 174.600 -0.174 0.000 0.997 208 S CA 1.157 59.301 58.200 -0.093 0.000 0.949 208 S CB -0.702 62.493 63.200 -0.008 0.000 0.766 208 S HN 0.542 nan 8.310 nan 0.000 0.517 209 M N 0.365 119.865 119.600 -0.167 0.000 2.349 209 M HA 0.213 4.698 4.480 0.008 0.000 0.266 209 M C 1.795 178.023 176.300 -0.120 0.000 1.076 209 M CA 1.156 56.389 55.300 -0.112 0.000 1.126 209 M CB -0.315 32.263 32.600 -0.038 0.000 1.392 209 M HN 0.351 nan 8.290 nan 0.000 0.440 210 I N -0.574 119.841 120.570 -0.258 0.000 2.585 210 I HA -0.175 4.000 4.170 0.008 0.000 0.254 210 I C 2.396 178.309 176.117 -0.339 0.000 1.129 210 I CA 0.696 61.855 61.300 -0.236 0.000 1.455 210 I CB -0.360 37.399 38.000 -0.402 0.000 1.111 210 I HN 0.217 nan 8.210 nan 0.000 0.433 211 K N 1.605 121.661 120.400 -0.573 0.000 2.059 211 K HA -0.192 4.133 4.320 0.008 0.000 0.212 211 K C -0.654 175.769 176.600 -0.296 0.000 1.050 211 K CA 1.930 57.943 56.287 -0.457 0.000 0.927 211 K CB -0.872 31.429 32.500 -0.333 0.000 0.714 211 K HN 0.177 nan 8.250 nan 0.000 0.447 212 P HA -0.116 nan 4.420 nan 0.000 0.225 212 P C 0.305 177.347 177.300 -0.430 0.000 1.148 212 P CA 1.067 63.888 63.100 -0.465 0.000 0.779 212 P CB 0.071 31.349 31.700 -0.703 0.000 0.780 213 F N -1.908 117.992 119.950 -0.084 0.000 2.695 213 F HA 0.221 4.751 4.527 0.005 0.000 0.303 213 F C 1.020 176.792 175.800 -0.046 0.000 1.091 213 F CA -0.381 57.588 58.000 -0.050 0.000 1.300 213 F CB -0.435 38.542 39.000 -0.039 0.000 1.071 213 F HN -0.228 nan 8.300 nan 0.000 0.578 214 L N 0.675 121.930 121.223 0.053 0.000 2.312 214 L HA 0.352 4.697 4.340 0.008 0.000 0.281 214 L C 0.846 177.727 176.870 0.018 0.000 1.070 214 L CA -0.838 54.018 54.840 0.026 0.000 0.805 214 L CB 1.064 43.110 42.059 -0.021 0.000 1.174 214 L HN 0.064 nan 8.230 nan 0.000 0.434 215 T N -2.026 112.544 114.554 0.027 0.000 2.856 215 T HA 0.040 4.394 4.350 0.008 0.000 0.306 215 T C 0.897 175.601 174.700 0.006 0.000 1.062 215 T CA -0.555 61.556 62.100 0.018 0.000 1.083 215 T CB 1.267 70.149 68.868 0.022 0.000 0.984 215 T HN 0.576 nan 8.240 nan 0.000 0.542 216 E N 0.447 120.648 120.200 0.002 0.000 2.110 216 E HA -0.096 4.258 4.350 0.008 0.000 0.193 216 E C 2.114 178.710 176.600 -0.007 0.000 0.988 216 E CA 1.246 57.643 56.400 -0.005 0.000 0.804 216 E CB -0.209 29.487 29.700 -0.006 0.000 0.745 216 E HN 0.800 nan 8.360 nan 0.000 0.458 217 K N 0.102 120.501 120.400 -0.001 0.000 2.034 217 K HA -0.228 4.097 4.320 0.008 0.000 0.214 217 K C 2.137 178.733 176.600 -0.007 0.000 1.051 217 K CA 1.777 58.063 56.287 -0.001 0.000 0.931 217 K CB -0.330 32.174 32.500 0.007 0.000 0.715 217 K HN 0.183 nan 8.250 nan 0.000 0.446 218 I N 1.276 121.847 120.570 0.000 0.000 2.353 218 I HA -0.186 3.988 4.170 0.008 0.000 0.248 218 I C 1.961 178.070 176.117 -0.012 0.000 1.119 218 I CA 1.456 62.756 61.300 -0.000 0.000 1.417 218 I CB -0.044 37.964 38.000 0.013 0.000 1.078 218 I HN 0.112 nan 8.210 nan 0.000 0.421 219 K N 0.509 120.907 120.400 -0.004 0.000 2.063 219 K HA -0.187 4.138 4.320 0.008 0.000 0.208 219 K C 1.819 178.380 176.600 -0.066 0.000 1.048 219 K CA 1.666 57.954 56.287 0.000 0.000 0.928 219 K CB -0.127 32.378 32.500 0.008 0.000 0.713 219 K HN 0.319 nan 8.250 nan 0.000 0.442 220 E N 0.162 120.317 120.200 -0.075 0.000 2.409 220 E HA -0.154 4.201 4.350 0.008 0.000 0.198 220 E C 1.115 177.595 176.600 -0.200 0.000 1.024 220 E CA 0.927 57.256 56.400 -0.119 0.000 0.861 220 E CB 0.020 29.678 29.700 -0.069 0.000 0.788 220 E HN 0.296 nan 8.360 nan 0.000 0.521 221 R N 0.105 120.501 120.500 -0.173 0.000 2.432 221 R HA 0.321 4.666 4.340 0.008 0.000 0.260 221 R C 0.353 176.472 176.300 -0.300 0.000 0.935 221 R CA -0.136 55.846 56.100 -0.198 0.000 1.080 221 R CB 0.586 30.860 30.300 -0.044 0.000 1.155 221 R HN 0.041 nan 8.270 nan 0.000 0.531 222 I N 1.715 122.090 120.570 -0.325 0.000 2.331 222 I HA 0.154 4.328 4.170 0.008 0.000 0.292 222 I C 0.098 175.897 176.117 -0.531 0.000 0.998 222 I CA -0.413 60.709 61.300 -0.297 0.000 1.267 222 I CB 0.853 38.793 38.000 -0.099 0.000 1.386 222 I HN 0.055 nan 8.210 nan 0.000 0.476 223 H N 7.587 126.424 119.070 -0.388 0.000 2.481 223 H HA 0.474 5.035 4.556 0.009 0.000 0.333 223 H C -0.765 174.274 175.328 -0.481 0.000 1.066 223 H CA -0.717 55.032 56.048 -0.498 0.000 1.209 223 H CB 1.837 31.184 29.762 -0.692 0.000 1.445 223 H HN 0.414 nan 8.280 nan 0.000 0.488 224 M N 3.143 122.529 119.600 -0.358 0.000 2.044 224 M HA 0.166 4.651 4.480 0.008 0.000 0.333 224 M C 0.151 176.338 176.300 -0.189 0.000 1.004 224 M CA -0.277 54.870 55.300 -0.256 0.000 0.954 224 M CB 1.020 33.455 32.600 -0.274 0.000 1.468 224 M HN 0.644 nan 8.290 nan 0.000 0.414 225 H N 1.300 120.390 119.070 0.032 0.000 2.553 225 H HA 0.355 4.917 4.556 0.009 0.000 0.276 225 H C 1.283 176.674 175.328 0.105 0.000 0.979 225 H CA 0.916 57.026 56.048 0.103 0.000 1.268 225 H CB 0.571 30.434 29.762 0.169 0.000 1.450 225 H HN 0.940 nan 8.280 nan 0.000 0.527 226 G N 0.451 109.363 108.800 0.186 0.000 2.698 226 G HA2 -0.326 3.639 3.960 0.008 0.000 0.225 226 G HA3 -0.326 3.639 3.960 0.008 0.000 0.225 226 G C 0.243 175.275 174.900 0.220 0.000 1.345 226 G CA 0.035 45.228 45.100 0.155 0.000 0.871 226 G HN 0.372 nan 8.290 nan 0.000 0.540 227 N N 0.225 119.033 118.700 0.179 0.000 2.457 227 N HA 0.019 4.763 4.740 0.008 0.000 0.180 227 N C 1.028 176.647 175.510 0.181 0.000 1.050 227 N CA 0.789 53.963 53.050 0.207 0.000 0.906 227 N CB 0.094 38.659 38.487 0.131 0.000 0.968 227 N HN 0.420 nan 8.380 nan 0.000 0.445 228 N N 0.449 119.220 118.700 0.119 0.000 3.234 228 N HA 0.007 4.752 4.740 0.008 0.000 0.272 228 N C -0.362 175.168 175.510 0.034 0.000 1.254 228 N CA -0.273 52.784 53.050 0.012 0.000 1.087 228 N CB -0.148 38.347 38.487 0.013 0.000 1.356 228 N HN 0.327 nan 8.380 nan 0.000 0.511 229 Y N -0.228 120.109 120.300 0.062 0.000 2.478 229 Y HA 0.434 4.988 4.550 0.007 0.000 0.261 229 Y C 1.677 177.572 175.900 -0.007 0.000 1.127 229 Y CA -0.080 58.047 58.100 0.045 0.000 1.288 229 Y CB 0.167 38.620 38.460 -0.011 0.000 1.084 229 Y HN -0.026 nan 8.280 nan 0.000 0.530 230 K N 1.104 121.201 120.400 -0.505 0.000 2.026 230 K HA -0.186 4.139 4.320 0.008 0.000 0.208 230 K C 1.818 178.380 176.600 -0.062 0.000 1.048 230 K CA 2.119 58.215 56.287 -0.318 0.000 0.929 230 K CB -0.133 32.151 32.500 -0.360 0.000 0.713 230 K HN 0.579 nan 8.250 nan 0.000 0.439 231 Q N 0.036 119.803 119.800 -0.055 0.000 2.061 231 Q HA -0.153 4.192 4.340 0.008 0.000 0.204 231 Q C 2.231 178.247 176.000 0.026 0.000 0.984 231 Q CA 1.928 57.723 55.803 -0.014 0.000 0.846 231 Q CB -0.278 28.453 28.738 -0.012 0.000 0.902 231 Q HN 0.199 nan 8.270 nan 0.000 0.421 232 S N 0.388 116.141 115.700 0.087 0.000 2.383 232 S HA -0.132 4.343 4.470 0.008 0.000 0.227 232 S C 1.881 176.584 174.600 0.172 0.000 1.026 232 S CA 0.661 58.964 58.200 0.172 0.000 0.981 232 S CB -0.143 63.280 63.200 0.372 0.000 0.818 232 S HN 0.284 nan 8.310 nan 0.000 0.472 233 L N 1.601 122.859 121.223 0.059 0.000 2.017 233 L HA 0.086 4.430 4.340 0.008 0.000 0.208 233 L C 2.290 179.230 176.870 0.116 0.000 1.073 233 L CA 1.677 56.537 54.840 0.032 0.000 0.745 233 L CB -0.702 41.374 42.059 0.030 0.000 0.894 233 L HN 0.390 nan 8.230 nan 0.000 0.432 234 L N -1.173 120.094 121.223 0.073 0.000 2.079 234 L HA -0.269 4.075 4.340 0.008 0.000 0.210 234 L C 2.604 179.461 176.870 -0.021 0.000 1.081 234 L CA 1.270 56.136 54.840 0.043 0.000 0.752 234 L CB -0.507 41.559 42.059 0.013 0.000 0.896 234 L HN 0.424 nan 8.230 nan 0.000 0.433 235 Q N -1.040 118.718 119.800 -0.070 0.000 2.124 235 Q HA -0.201 4.144 4.340 0.008 0.000 0.202 235 Q C 2.051 177.851 176.000 -0.334 0.000 0.977 235 Q CA 1.223 56.913 55.803 -0.189 0.000 0.850 235 Q CB -0.107 28.495 28.738 -0.227 0.000 0.901 235 Q HN 0.636 nan 8.270 nan 0.000 0.429 236 H N -1.681 117.204 119.070 -0.309 0.000 2.482 236 H HA 0.035 4.593 4.556 0.004 0.000 0.286 236 H C 0.019 174.770 175.328 -0.962 0.000 1.017 236 H CA 0.739 56.371 56.048 -0.692 0.000 1.322 236 H CB 0.467 29.615 29.762 -1.024 0.000 1.426 236 H HN 0.140 nan 8.280 nan 0.000 0.546 237 F N 1.562 121.487 119.950 -0.040 0.000 2.593 237 F HA 0.287 4.819 4.527 0.009 0.000 0.336 237 F C -2.384 173.388 175.800 -0.047 0.000 1.491 237 F CA -2.491 55.473 58.000 -0.060 0.000 1.114 237 F CB 1.031 39.968 39.000 -0.104 0.000 1.468 237 F HN -0.112 nan 8.300 nan 0.000 0.579 238 P HA 0.109 nan 4.420 nan 0.000 0.271 238 P C 0.141 177.467 177.300 0.043 0.000 1.216 238 P CA 0.391 63.507 63.100 0.026 0.000 0.771 238 P CB 1.068 32.758 31.700 -0.017 0.000 0.864 239 D N 0.764 121.179 120.400 0.026 0.000 3.006 239 D HA -0.195 4.450 4.640 0.008 0.000 0.208 239 D C 0.935 177.266 176.300 0.052 0.000 1.116 239 D CA 1.544 55.557 54.000 0.022 0.000 0.998 239 D CB -1.086 39.726 40.800 0.020 0.000 1.124 239 D HN 0.635 nan 8.370 nan 0.000 0.413 240 I N -3.126 117.493 120.570 0.081 0.000 4.240 240 I HA 0.230 4.405 4.170 0.008 0.000 0.331 240 I C 0.454 176.674 176.117 0.171 0.000 1.381 240 I CA -0.431 60.958 61.300 0.148 0.000 1.136 240 I CB 0.257 38.335 38.000 0.130 0.000 1.137 240 I HN -0.191 nan 8.210 nan 0.000 0.411 241 L N 2.846 124.082 121.223 0.023 0.000 2.421 241 L HA 0.522 4.867 4.340 0.008 0.000 0.263 241 L C -2.050 174.635 176.870 -0.309 0.000 1.122 241 L CA -1.843 52.982 54.840 -0.026 0.000 0.804 241 L CB 0.418 42.485 42.059 0.014 0.000 1.150 241 L HN -0.093 nan 8.230 nan 0.000 0.457 242 P HA 0.060 nan 4.420 nan 0.000 0.272 242 P C 0.806 177.879 177.300 -0.379 0.000 1.240 242 P CA -0.264 62.547 63.100 -0.482 0.000 0.791 242 P CB 0.630 32.270 31.700 -0.101 0.000 0.978 243 L N 0.380 121.368 121.223 -0.391 0.000 2.051 243 L HA -0.264 4.081 4.340 0.008 0.000 0.214 243 L C 2.200 178.927 176.870 -0.239 0.000 1.076 243 L CA 1.894 56.577 54.840 -0.262 0.000 0.758 243 L CB -0.929 41.007 42.059 -0.205 0.000 0.890 243 L HN 0.360 nan 8.230 nan 0.000 0.433 244 E N -0.971 119.021 120.200 -0.346 0.000 2.209 244 E HA -0.192 4.162 4.350 0.008 0.000 0.196 244 E C 0.918 177.226 176.600 -0.487 0.000 0.993 244 E CA 1.245 57.347 56.400 -0.496 0.000 0.819 244 E CB -0.051 29.169 29.700 -0.800 0.000 0.745 244 E HN 0.527 nan 8.360 nan 0.000 0.477 245 Y N -1.707 118.585 120.300 -0.014 0.000 2.660 245 Y HA 0.436 4.992 4.550 0.011 0.000 0.254 245 Y C 1.301 177.219 175.900 0.030 0.000 1.176 245 Y CA -0.010 58.135 58.100 0.075 0.000 1.195 245 Y CB 0.963 39.430 38.460 0.012 0.000 1.190 245 Y HN 0.055 nan 8.280 nan 0.000 0.535 246 G N -0.762 108.061 108.800 0.038 0.000 2.184 246 G HA2 -0.191 3.774 3.960 0.008 0.000 0.206 246 G HA3 -0.191 3.774 3.960 0.008 0.000 0.206 246 G C 0.791 175.658 174.900 -0.056 0.000 0.995 246 G CA -0.256 44.838 45.100 -0.010 0.000 0.651 246 G HN 0.729 nan 8.290 nan 0.000 0.511 247 G N -0.673 108.065 108.800 -0.104 0.000 2.611 247 G HA2 0.519 4.484 3.960 0.008 0.000 0.273 247 G HA3 0.519 4.484 3.960 0.008 0.000 0.273 247 G C 0.427 175.200 174.900 -0.211 0.000 1.305 247 G CA 0.600 45.593 45.100 -0.179 0.000 1.010 247 G HN 0.306 nan 8.290 nan 0.000 0.509 248 E N -1.739 118.318 120.200 -0.238 0.000 2.571 248 E HA 0.122 4.476 4.350 0.008 0.000 0.222 248 E C 1.518 178.016 176.600 -0.170 0.000 0.904 248 E CA 0.013 56.314 56.400 -0.165 0.000 1.157 248 E CB 0.797 30.439 29.700 -0.097 0.000 1.158 248 E HN 0.643 nan 8.360 nan 0.000 0.540 249 E N -0.521 119.517 120.200 -0.271 0.000 2.290 249 E HA 0.129 4.484 4.350 0.008 0.000 0.195 249 E C -0.001 176.543 176.600 -0.094 0.000 0.938 249 E CA 0.087 56.412 56.400 -0.125 0.000 1.018 249 E CB 0.413 30.136 29.700 0.037 0.000 1.042 249 E HN 0.015 nan 8.360 nan 0.000 0.483 250 F N 0.937 120.860 119.950 -0.044 0.000 2.594 250 F HA 0.639 5.170 4.527 0.007 0.000 0.335 250 F C -0.008 175.752 175.800 -0.065 0.000 1.058 250 F CA -1.468 56.502 58.000 -0.051 0.000 0.981 250 F CB 0.847 39.815 39.000 -0.053 0.000 1.289 250 F HN -0.189 nan 8.300 nan 0.000 0.490 251 S N 1.280 117.084 115.700 0.173 0.000 2.690 251 S HA 0.328 4.803 4.470 0.008 0.000 0.291 251 S C 0.801 175.463 174.600 0.103 0.000 1.138 251 S CA -0.807 57.416 58.200 0.039 0.000 1.013 251 S CB 1.457 64.661 63.200 0.008 0.000 1.053 251 S HN 0.756 nan 8.310 nan 0.000 0.539 252 M N 1.061 120.654 119.600 -0.013 0.000 2.149 252 M HA -0.096 4.389 4.480 0.008 0.000 0.261 252 M C 2.128 178.404 176.300 -0.040 0.000 1.064 252 M CA 1.736 57.015 55.300 -0.035 0.000 1.102 252 M CB -1.620 30.906 32.600 -0.123 0.000 1.369 252 M HN 1.050 nan 8.290 nan 0.000 0.408 253 E N 0.099 120.280 120.200 -0.031 0.000 2.077 253 E HA -0.230 4.125 4.350 0.008 0.000 0.193 253 E C 1.400 177.998 176.600 -0.003 0.000 0.989 253 E CA 1.524 57.912 56.400 -0.018 0.000 0.800 253 E CB 0.112 29.813 29.700 0.001 0.000 0.746 253 E HN 0.383 nan 8.360 nan 0.000 0.452 254 D N 0.406 120.816 120.400 0.017 0.000 2.092 254 D HA -0.181 4.464 4.640 0.008 0.000 0.193 254 D C 2.033 178.314 176.300 -0.031 0.000 0.994 254 D CA 1.178 55.184 54.000 0.011 0.000 0.828 254 D CB -0.246 40.583 40.800 0.049 0.000 0.963 254 D HN 0.287 nan 8.370 nan 0.000 0.450 255 I N 0.454 120.997 120.570 -0.046 0.000 2.315 255 I HA -0.244 3.930 4.170 0.008 0.000 0.248 255 I C 2.530 178.594 176.117 -0.089 0.000 1.117 255 I CA 0.640 61.867 61.300 -0.121 0.000 1.404 255 I CB -0.024 37.892 38.000 -0.140 0.000 1.071 255 I HN 0.053 nan 8.210 nan 0.000 0.419 256 C N -0.076 119.178 119.300 -0.075 0.000 2.432 256 C HA -0.175 4.290 4.460 0.008 0.000 0.277 256 C C 2.815 177.816 174.990 0.018 0.000 1.249 256 C CA 0.835 59.822 59.018 -0.051 0.000 1.725 256 C CB -1.068 26.636 27.740 -0.060 0.000 2.028 256 C HN 0.514 nan 8.230 nan 0.000 0.477 257 Q N 0.343 120.150 119.800 0.012 0.000 2.079 257 Q HA -0.193 4.152 4.340 0.008 0.000 0.200 257 Q C 2.076 178.096 176.000 0.032 0.000 0.974 257 Q CA 1.460 57.277 55.803 0.024 0.000 0.840 257 Q CB -0.187 28.561 28.738 0.016 0.000 0.898 257 Q HN 0.717 nan 8.270 nan 0.000 0.430 258 E N -0.081 120.135 120.200 0.027 0.000 2.072 258 E HA -0.175 4.180 4.350 0.008 0.000 0.191 258 E C 1.589 178.261 176.600 0.121 0.000 0.985 258 E CA 0.725 57.149 56.400 0.040 0.000 0.801 258 E CB -0.171 29.523 29.700 -0.010 0.000 0.750 258 E HN 0.471 nan 8.360 nan 0.000 0.452 259 W N 1.426 122.668 121.300 -0.097 0.000 2.418 259 W HA -0.139 4.527 4.660 0.010 0.000 0.292 259 W C 1.713 178.248 176.519 0.027 0.000 1.213 259 W CA 1.320 58.626 57.345 -0.065 0.000 1.283 259 W CB 0.102 29.429 29.460 -0.222 0.000 1.119 259 W HN 0.063 nan 8.180 nan 0.000 0.542 260 T N 1.575 116.161 114.554 0.053 0.000 2.684 260 T HA -0.255 4.100 4.350 0.008 0.000 0.267 260 T C 1.373 176.032 174.700 -0.068 0.000 1.036 260 T CA 1.940 64.029 62.100 -0.017 0.000 1.148 260 T CB -0.493 68.396 68.868 0.034 0.000 0.863 260 T HN 0.090 nan 8.240 nan 0.000 0.436 261 N N 0.726 119.410 118.700 -0.027 0.000 2.120 261 N HA -0.040 4.705 4.740 0.008 0.000 0.188 261 N C 1.497 176.971 175.510 -0.060 0.000 1.024 261 N CA 0.817 53.852 53.050 -0.026 0.000 0.852 261 N CB -0.632 37.861 38.487 0.010 0.000 1.003 261 N HN 0.347 nan 8.380 nan 0.000 0.424 262 F N 1.554 121.344 119.950 -0.266 0.000 2.134 262 F HA 0.020 4.552 4.527 0.008 0.000 0.299 262 F C 2.102 177.649 175.800 -0.421 0.000 1.097 262 F CA 0.860 58.640 58.000 -0.367 0.000 1.264 262 F CB -0.331 38.338 39.000 -0.551 0.000 1.001 262 F HN -0.072 nan 8.300 nan 0.000 0.479 263 I N -0.153 120.089 120.570 -0.546 0.000 2.179 263 I HA -0.381 3.794 4.170 0.008 0.000 0.242 263 I C 2.410 178.352 176.117 -0.292 0.000 1.088 263 I CA 1.689 62.708 61.300 -0.469 0.000 1.357 263 I CB -0.402 37.396 38.000 -0.337 0.000 1.051 263 I HN 0.179 nan 8.210 nan 0.000 0.409 264 M N 0.070 119.553 119.600 -0.195 0.000 2.108 264 M HA -0.247 4.238 4.480 0.008 0.000 0.261 264 M C 2.156 178.371 176.300 -0.142 0.000 1.066 264 M CA 1.866 57.095 55.300 -0.118 0.000 1.107 264 M CB -0.515 32.045 32.600 -0.066 0.000 1.356 264 M HN 0.049 nan 8.290 nan 0.000 0.406 265 K N -0.137 120.142 120.400 -0.202 0.000 2.283 265 K HA -0.022 4.303 4.320 0.008 0.000 0.202 265 K C 1.524 177.976 176.600 -0.246 0.000 1.048 265 K CA 0.960 57.130 56.287 -0.196 0.000 0.948 265 K CB -0.043 32.340 32.500 -0.195 0.000 0.742 265 K HN 0.160 nan 8.250 nan 0.000 0.458 266 S N 0.868 116.352 115.700 -0.360 0.000 2.671 266 S HA -0.005 4.469 4.470 0.008 0.000 0.220 266 S C 1.179 175.716 174.600 -0.105 0.000 0.951 266 S CA 0.064 58.083 58.200 -0.301 0.000 0.932 266 S CB 0.071 62.982 63.200 -0.483 0.000 0.777 266 S HN 0.290 nan 8.310 nan 0.000 0.508 267 E N 1.974 122.127 120.200 -0.078 0.000 2.209 267 E HA -0.200 4.155 4.350 0.008 0.000 0.196 267 E C 1.413 178.021 176.600 0.012 0.000 0.993 267 E CA 1.496 57.890 56.400 -0.010 0.000 0.819 267 E CB 0.153 29.864 29.700 0.018 0.000 0.745 267 E HN 0.635 nan 8.360 nan 0.000 0.477 268 D N -0.846 119.561 120.400 0.011 0.000 2.277 268 D HA -0.157 4.488 4.640 0.008 0.000 0.209 268 D C 1.836 178.146 176.300 0.017 0.000 0.970 268 D CA 0.269 54.281 54.000 0.020 0.000 0.874 268 D CB -0.838 39.979 40.800 0.027 0.000 0.982 268 D HN 0.261 nan 8.370 nan 0.000 0.504 269 Y N 1.920 122.187 120.300 -0.055 0.000 2.181 269 Y HA -0.078 4.476 4.550 0.007 0.000 0.288 269 Y C 2.204 178.076 175.900 -0.048 0.000 1.146 269 Y CA 1.407 59.482 58.100 -0.042 0.000 1.164 269 Y CB -0.368 38.065 38.460 -0.046 0.000 0.982 269 Y HN -0.140 nan 8.280 nan 0.000 0.515 270 L N -0.722 120.422 121.223 -0.131 0.000 2.141 270 L HA -0.179 4.166 4.340 0.008 0.000 0.209 270 L C 2.813 179.462 176.870 -0.367 0.000 1.094 270 L CA 1.484 56.196 54.840 -0.214 0.000 0.763 270 L CB -0.739 41.273 42.059 -0.079 0.000 0.908 270 L HN 0.293 nan 8.230 nan 0.000 0.437 271 S N -0.331 115.173 115.700 -0.327 0.000 2.383 271 S HA -0.186 4.289 4.470 0.008 0.000 0.227 271 S C 2.301 176.764 174.600 -0.229 0.000 1.026 271 S CA 1.455 59.437 58.200 -0.364 0.000 0.981 271 S CB -0.275 62.951 63.200 0.043 0.000 0.818 271 S HN 0.551 nan 8.310 nan 0.000 0.472 272 S N 1.936 117.502 115.700 -0.223 0.000 2.419 272 S HA -0.064 4.411 4.470 0.008 0.000 0.233 272 S C 1.666 176.124 174.600 -0.236 0.000 1.016 272 S CA 1.065 59.146 58.200 -0.199 0.000 0.974 272 S CB -0.965 62.123 63.200 -0.188 0.000 0.786 272 S HN 0.876 nan 8.310 nan 0.000 0.492 273 I N -1.154 119.218 120.570 -0.331 0.000 3.976 273 I HA 0.430 4.605 4.170 0.008 0.000 0.337 273 I C -0.108 175.929 176.117 -0.133 0.000 1.359 273 I CA -0.636 60.531 61.300 -0.221 0.000 1.098 273 I CB 0.381 38.225 38.000 -0.260 0.000 1.027 273 I HN -0.016 nan 8.210 nan 0.000 0.394 274 S N 2.890 118.483 115.700 -0.178 0.000 2.586 274 S HA 0.304 4.779 4.470 0.008 0.000 0.274 274 S C -0.104 174.472 174.600 -0.041 0.000 1.281 274 S CA -0.242 57.881 58.200 -0.128 0.000 1.035 274 S CB 0.628 63.657 63.200 -0.285 0.000 0.962 274 S HN 0.718 nan 8.310 nan 0.000 0.512 275 E N 0.000 120.198 120.200 -0.004 0.000 2.725 275 E HA 0.000 4.355 4.350 0.008 0.000 0.291 275 E CA 0.000 56.406 56.400 0.010 0.000 0.976 275 E CB 0.000 29.719 29.700 0.032 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440