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 1r5l_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 AVFSXIKPFL TEKIKERIHX DATA SEQUENCE HGNNYKQSLL QHFPDILPLE YGGEEFSXED ICQEWTNFIX 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 0.000 176.036 176.000 0.060 0.000 1.003 25 Q CA 0.000 55.818 55.803 0.024 0.000 1.022 25 Q CB 0.000 28.852 28.738 0.191 0.000 1.108 26 P HA 0.126 nan 4.420 nan 0.000 0.262 26 P C 0.504 177.920 177.300 0.193 0.000 1.199 26 P CA 1.378 64.510 63.100 0.054 0.000 0.763 26 P CB 0.384 32.069 31.700 -0.026 0.000 0.790 27 G N 2.354 111.225 108.800 0.118 0.000 2.176 27 G HA2 -0.319 3.642 3.960 0.001 0.000 0.253 27 G HA3 -0.319 3.642 3.960 0.001 0.000 0.253 27 G C 0.533 175.489 174.900 0.093 0.000 0.979 27 G CA 0.201 45.365 45.100 0.106 0.000 0.641 27 G HN 0.544 nan 8.290 nan 0.000 0.530 28 L N 1.234 122.525 121.223 0.113 0.000 1.994 28 L HA 0.418 4.759 4.340 0.001 0.000 0.208 28 L C 3.015 179.918 176.870 0.056 0.000 1.071 28 L CA 3.310 58.208 54.840 0.096 0.000 0.745 28 L CB -0.963 41.164 42.059 0.114 0.000 0.892 28 L HN 0.707 nan 8.230 nan 0.000 0.431 29 A N -0.695 122.149 122.820 0.040 0.000 1.933 29 A HA -0.070 4.251 4.320 0.001 0.000 0.218 29 A C 2.427 180.004 177.584 -0.012 0.000 1.175 29 A CA 1.728 53.776 52.037 0.017 0.000 0.628 29 A CB -1.125 17.883 19.000 0.013 0.000 0.814 29 A HN 0.572 nan 8.150 nan 0.000 0.444 30 A N -0.555 122.254 122.820 -0.020 0.000 1.902 30 A HA -0.032 4.289 4.320 0.001 0.000 0.217 30 A C 2.124 179.637 177.584 -0.118 0.000 1.181 30 A CA 1.721 53.718 52.037 -0.066 0.000 0.623 30 A CB -0.576 18.394 19.000 -0.050 0.000 0.818 30 A HN 0.621 nan 8.150 nan 0.000 0.443 31 L N -0.189 120.994 121.223 -0.066 0.000 2.056 31 L HA -0.083 4.258 4.340 0.001 0.000 0.207 31 L C 2.459 179.286 176.870 -0.071 0.000 1.078 31 L CA 2.317 57.110 54.840 -0.078 0.000 0.749 31 L CB -0.606 41.470 42.059 0.028 0.000 0.901 31 L HN 0.482 nan 8.230 nan 0.000 0.433 32 R N -0.581 119.913 120.500 -0.010 0.000 2.083 32 R HA -0.224 4.117 4.340 0.001 0.000 0.237 32 R C 2.583 178.861 176.300 -0.037 0.000 1.137 32 R CA 1.859 57.970 56.100 0.018 0.000 0.951 32 R CB -0.364 29.960 30.300 0.040 0.000 0.851 32 R HN 0.353 nan 8.270 nan 0.000 0.434 33 R N 0.367 120.822 120.500 -0.076 0.000 2.091 33 R HA -0.143 4.198 4.340 0.001 0.000 0.238 33 R C 2.288 178.483 176.300 -0.175 0.000 1.136 33 R CA 1.758 57.799 56.100 -0.098 0.000 0.959 33 R CB -0.123 30.122 30.300 -0.093 0.000 0.856 33 R HN 0.263 nan 8.270 nan 0.000 0.437 34 R N -0.106 120.190 120.500 -0.340 0.000 2.073 34 R HA -0.111 4.229 4.340 0.001 0.000 0.234 34 R C 2.392 178.410 176.300 -0.469 0.000 1.134 34 R CA 1.493 57.213 56.100 -0.633 0.000 0.952 34 R CB -0.416 29.057 30.300 -1.378 0.000 0.850 34 R HN 0.281 nan 8.270 nan 0.000 0.433 35 A N 1.297 123.968 122.820 -0.248 0.000 1.883 35 A HA -0.197 4.124 4.320 0.001 0.000 0.217 35 A C 2.142 179.789 177.584 0.105 0.000 1.186 35 A CA 1.375 53.525 52.037 0.189 0.000 0.624 35 A CB -0.425 18.733 19.000 0.264 0.000 0.822 35 A HN 0.229 nan 8.150 nan 0.000 0.444 36 R N -0.491 120.024 120.500 0.024 0.000 2.073 36 R HA -0.111 4.230 4.340 0.001 0.000 0.234 36 R C 2.188 178.492 176.300 0.008 0.000 1.134 36 R CA 1.434 57.542 56.100 0.014 0.000 0.952 36 R CB -0.320 29.979 30.300 -0.001 0.000 0.850 36 R HN 0.603 nan 8.270 nan 0.000 0.433 37 E N 0.499 120.690 120.200 -0.015 0.000 2.077 37 E HA -0.172 4.178 4.350 0.001 0.000 0.193 37 E C 1.862 178.484 176.600 0.037 0.000 0.989 37 E CA 1.359 57.755 56.400 -0.007 0.000 0.800 37 E CB -0.144 29.531 29.700 -0.041 0.000 0.746 37 E HN 0.334 nan 8.360 nan 0.000 0.452 38 A N 0.507 123.384 122.820 0.094 0.000 2.209 38 A HA 0.152 4.472 4.320 0.001 0.000 0.212 38 A C 1.655 179.296 177.584 0.095 0.000 1.158 38 A CA 1.033 53.170 52.037 0.167 0.000 0.742 38 A CB -0.468 18.777 19.000 0.408 0.000 0.790 38 A HN 0.310 nan 8.150 nan 0.000 0.472 39 G N -0.142 108.690 108.800 0.054 0.000 2.272 39 G HA2 -0.105 3.856 3.960 0.001 0.000 0.280 39 G HA3 -0.105 3.856 3.960 0.001 0.000 0.280 39 G C 0.319 175.192 174.900 -0.044 0.000 1.067 39 G CA 0.421 45.523 45.100 0.003 0.000 0.902 39 G HN 1.745 nan 8.290 nan 0.000 0.500 40 V N -2.024 117.858 119.914 -0.054 0.000 2.999 40 V HA 0.517 4.638 4.120 0.001 0.000 0.307 40 V C -0.624 175.277 176.094 -0.322 0.000 1.084 40 V CA -1.383 60.759 62.300 -0.262 0.000 1.155 40 V CB 0.250 31.875 31.823 -0.330 0.000 0.975 40 V HN 0.404 nan 8.190 nan 0.000 0.490 41 P HA -0.110 nan 4.420 nan 0.000 0.255 41 P C 1.188 178.379 177.300 -0.181 0.000 1.141 41 P CA 0.216 63.146 63.100 -0.283 0.000 0.767 41 P CB 0.121 31.646 31.700 -0.292 0.000 0.726 42 L N 2.583 123.742 121.223 -0.108 0.000 1.978 42 L HA -0.166 4.174 4.340 0.001 0.000 0.235 42 L C 1.058 177.892 176.870 -0.060 0.000 1.094 42 L CA 2.494 57.295 54.840 -0.066 0.000 0.814 42 L CB -2.710 39.320 42.059 -0.049 0.000 0.911 42 L HN 0.444 nan 8.230 nan 0.000 0.442 43 A N -0.321 122.468 122.820 -0.052 0.000 2.437 43 A HA 0.795 5.115 4.320 0.001 0.000 0.292 43 A C -2.291 175.274 177.584 -0.031 0.000 1.173 43 A CA -1.034 50.977 52.037 -0.044 0.000 0.785 43 A CB 0.844 19.822 19.000 -0.035 0.000 1.351 43 A HN 0.333 nan 8.150 nan 0.000 0.431 44 P HA 0.441 nan 4.420 nan 0.000 0.318 44 P C -0.860 176.399 177.300 -0.068 0.000 1.309 44 P CA -0.098 62.979 63.100 -0.039 0.000 0.736 44 P CB 0.175 31.855 31.700 -0.033 0.000 1.440 45 L N -3.610 117.539 121.223 -0.123 0.000 3.386 45 L HA -0.077 4.264 4.340 0.001 0.000 0.686 45 L C -2.107 174.546 176.870 -0.362 0.000 1.220 45 L CA -0.328 54.323 54.840 -0.316 0.000 1.165 45 L CB -3.554 38.272 42.059 -0.389 0.000 1.730 45 L HN 0.469 nan 8.230 nan 0.000 0.889 46 P HA 0.105 nan 4.420 nan 0.000 0.270 46 P C 0.732 177.962 177.300 -0.115 0.000 1.223 46 P CA -0.345 62.691 63.100 -0.107 0.000 0.785 46 P CB 0.870 32.551 31.700 -0.032 0.000 0.923 47 L N 1.575 122.809 121.223 0.018 0.000 2.672 47 L HA 0.087 4.427 4.340 0.001 0.000 0.238 47 L C 1.441 178.421 176.870 0.184 0.000 1.392 47 L CA -0.287 54.654 54.840 0.168 0.000 1.238 47 L CB -1.371 40.786 42.059 0.163 0.000 1.548 47 L HN 0.470 nan 8.230 nan 0.000 0.423 48 T N -5.184 109.487 114.554 0.193 0.000 2.813 48 T HA 0.070 4.420 4.350 0.001 0.000 0.297 48 T C 0.933 175.758 174.700 0.208 0.000 1.036 48 T CA -0.710 61.494 62.100 0.173 0.000 1.044 48 T CB 1.465 70.430 68.868 0.160 0.000 0.993 48 T HN 0.170 nan 8.240 nan 0.000 0.535 49 D N 0.726 121.215 120.400 0.150 0.000 2.123 49 D HA -0.067 4.573 4.640 0.001 0.000 0.196 49 D C 2.390 178.777 176.300 0.145 0.000 0.992 49 D CA 1.385 55.467 54.000 0.136 0.000 0.833 49 D CB -0.534 40.328 40.800 0.103 0.000 0.954 49 D HN 0.568 nan 8.370 nan 0.000 0.455 50 S N -0.203 115.587 115.700 0.151 0.000 2.368 50 S HA -0.142 4.328 4.470 0.001 0.000 0.225 50 S C 1.673 176.374 174.600 0.169 0.000 1.030 50 S CA 0.519 58.801 58.200 0.137 0.000 0.999 50 S CB -0.334 62.944 63.200 0.129 0.000 0.844 50 S HN 0.294 nan 8.310 nan 0.000 0.459 51 F N 2.278 122.286 119.950 0.097 0.000 2.075 51 F HA -0.022 4.506 4.527 0.001 0.000 0.297 51 F C 1.804 177.715 175.800 0.185 0.000 1.113 51 F CA 1.288 59.365 58.000 0.129 0.000 1.218 51 F CB -0.434 38.659 39.000 0.155 0.000 0.984 51 F HN 0.079 nan 8.300 nan 0.000 0.472 52 L N -0.148 121.173 121.223 0.163 0.000 2.141 52 L HA -0.211 4.129 4.340 0.001 0.000 0.209 52 L C 2.432 179.319 176.870 0.028 0.000 1.094 52 L CA 0.899 55.788 54.840 0.082 0.000 0.763 52 L CB -0.725 41.422 42.059 0.146 0.000 0.908 52 L HN 0.237 nan 8.230 nan 0.000 0.437 53 L N -0.564 120.664 121.223 0.008 0.000 2.265 53 L HA -0.190 4.151 4.340 0.001 0.000 0.215 53 L C 2.741 179.492 176.870 -0.199 0.000 1.117 53 L CA 0.981 55.789 54.840 -0.054 0.000 0.782 53 L CB -0.396 41.682 42.059 0.031 0.000 0.914 53 L HN 0.227 nan 8.230 nan 0.000 0.441 54 R N -0.713 119.618 120.500 -0.282 0.000 2.081 54 R HA -0.161 4.180 4.340 0.001 0.000 0.235 54 R C 2.183 178.077 176.300 -0.677 0.000 1.131 54 R CA 1.559 57.352 56.100 -0.511 0.000 0.960 54 R CB -0.402 29.431 30.300 -0.779 0.000 0.856 54 R HN 0.215 nan 8.270 nan 0.000 0.436 55 F N 0.580 120.262 119.950 -0.446 0.000 2.163 55 F HA -0.074 4.453 4.527 0.001 0.000 0.297 55 F C 2.170 177.769 175.800 -0.335 0.000 1.094 55 F CA 0.929 58.695 58.000 -0.390 0.000 1.290 55 F CB -0.402 38.368 39.000 -0.383 0.000 1.017 55 F HN -0.102 nan 8.300 nan 0.000 0.483 56 L N -0.285 120.797 121.223 -0.234 0.000 2.017 56 L HA -0.189 4.152 4.340 0.001 0.000 0.208 56 L C 2.543 178.930 176.870 -0.804 0.000 1.073 56 L CA 1.415 55.949 54.840 -0.509 0.000 0.745 56 L CB -0.590 41.087 42.059 -0.637 0.000 0.894 56 L HN 0.023 nan 8.230 nan 0.000 0.432 57 R N -0.144 119.927 120.500 -0.715 0.000 2.115 57 R HA -0.096 4.244 4.340 0.001 0.000 0.230 57 R C 2.336 178.464 176.300 -0.286 0.000 1.111 57 R CA 1.143 56.945 56.100 -0.497 0.000 0.976 57 R CB -0.435 29.718 30.300 -0.244 0.000 0.870 57 R HN 0.347 nan 8.270 nan 0.000 0.445 58 A N 0.825 123.473 122.820 -0.288 0.000 2.067 58 A HA -0.070 4.250 4.320 0.001 0.000 0.219 58 A C 1.386 178.890 177.584 -0.134 0.000 1.158 58 A CA 1.045 52.961 52.037 -0.202 0.000 0.661 58 A CB 0.112 18.953 19.000 -0.265 0.000 0.801 58 A HN 0.055 nan 8.150 nan 0.000 0.452 59 R N 0.080 120.488 120.500 -0.153 0.000 2.700 59 R HA 0.132 4.473 4.340 0.001 0.000 0.399 59 R C -0.902 175.367 176.300 -0.052 0.000 1.115 59 R CA -0.077 55.977 56.100 -0.076 0.000 1.058 59 R CB -0.343 29.930 30.300 -0.046 0.000 1.389 59 R HN 0.381 nan 8.270 nan 0.000 0.582 60 D N 0.781 121.146 120.400 -0.058 0.000 2.737 60 D HA -0.234 4.406 4.640 0.001 0.000 0.233 60 D C -0.319 176.109 176.300 0.214 0.000 1.155 60 D CA 0.875 54.924 54.000 0.082 0.000 0.667 60 D CB -1.345 39.512 40.800 0.094 0.000 1.060 60 D HN 0.352 nan 8.370 nan 0.000 0.427 61 F N -1.777 118.182 119.950 0.015 0.000 3.057 61 F HA -0.260 4.268 4.527 0.001 0.000 0.287 61 F C 0.850 176.667 175.800 0.030 0.000 0.834 61 F CA 0.872 58.885 58.000 0.022 0.000 1.147 61 F CB -1.048 37.961 39.000 0.015 0.000 1.245 61 F HN 0.120 nan 8.300 nan 0.000 0.509 62 D N 1.566 122.028 120.400 0.103 0.000 2.365 62 D HA 0.166 4.806 4.640 0.001 0.000 0.237 62 D C 1.185 177.536 176.300 0.085 0.000 1.190 62 D CA -0.275 53.781 54.000 0.093 0.000 0.867 62 D CB 0.859 41.702 40.800 0.070 0.000 1.050 62 D HN 0.237 nan 8.370 nan 0.000 0.491 63 L N 5.080 126.361 121.223 0.097 0.000 2.013 63 L HA -0.210 4.131 4.340 0.001 0.000 0.212 63 L C 1.513 178.465 176.870 0.137 0.000 1.073 63 L CA 1.960 56.858 54.840 0.097 0.000 0.753 63 L CB -0.301 41.798 42.059 0.068 0.000 0.890 63 L HN 0.394 nan 8.230 nan 0.000 0.432 64 D N -0.755 119.723 120.400 0.129 0.000 2.144 64 D HA -0.169 4.471 4.640 0.001 0.000 0.199 64 D C 2.340 178.747 176.300 0.179 0.000 0.984 64 D CA 1.545 55.653 54.000 0.179 0.000 0.834 64 D CB -0.099 40.781 40.800 0.133 0.000 0.955 64 D HN 0.395 nan 8.370 nan 0.000 0.465 65 L N 0.621 121.914 121.223 0.117 0.000 2.072 65 L HA -0.085 4.255 4.340 0.001 0.000 0.205 65 L C 2.574 179.498 176.870 0.089 0.000 1.079 65 L CA 0.876 55.766 54.840 0.084 0.000 0.752 65 L CB -0.383 41.709 42.059 0.055 0.000 0.906 65 L HN -0.040 nan 8.230 nan 0.000 0.436 66 A N -0.336 122.545 122.820 0.102 0.000 1.933 66 A HA -0.275 4.046 4.320 0.001 0.000 0.218 66 A C 2.173 179.869 177.584 0.188 0.000 1.175 66 A CA 1.439 53.544 52.037 0.113 0.000 0.628 66 A CB -0.975 18.070 19.000 0.075 0.000 0.814 66 A HN 0.714 nan 8.150 nan 0.000 0.444 67 W N 0.550 121.849 121.300 -0.003 0.000 2.381 67 W HA -0.167 4.493 4.660 0.001 0.000 0.301 67 W C 2.340 178.863 176.519 0.007 0.000 1.205 67 W CA 1.363 58.702 57.345 -0.011 0.000 1.285 67 W CB -0.185 29.280 29.460 0.007 0.000 1.133 67 W HN 0.375 nan 8.180 nan 0.000 0.521 68 R N 0.676 121.135 120.500 -0.069 0.000 2.091 68 R HA -0.243 4.098 4.340 0.001 0.000 0.238 68 R C 2.459 178.673 176.300 -0.143 0.000 1.136 68 R CA 1.923 57.908 56.100 -0.190 0.000 0.959 68 R CB -0.827 29.446 30.300 -0.044 0.000 0.856 68 R HN 0.278 nan 8.270 nan 0.000 0.437 69 L N 0.921 122.125 121.223 -0.031 0.000 2.017 69 L HA -0.134 4.206 4.340 0.001 0.000 0.208 69 L C 2.094 178.975 176.870 0.018 0.000 1.073 69 L CA 1.524 56.387 54.840 0.038 0.000 0.745 69 L CB -0.697 41.422 42.059 0.100 0.000 0.894 69 L HN 0.289 nan 8.230 nan 0.000 0.432 70 L N -0.248 120.893 121.223 -0.137 0.000 2.012 70 L HA -0.221 4.119 4.340 0.001 0.000 0.210 70 L C 2.466 179.149 176.870 -0.311 0.000 1.073 70 L CA 1.888 56.415 54.840 -0.521 0.000 0.748 70 L CB -0.751 40.964 42.059 -0.573 0.000 0.891 70 L HN 0.274 nan 8.230 nan 0.000 0.431 71 K N -0.651 119.528 120.400 -0.369 0.000 2.057 71 K HA -0.136 4.184 4.320 0.001 0.000 0.207 71 K C 1.867 178.437 176.600 -0.051 0.000 1.049 71 K CA 1.427 57.556 56.287 -0.263 0.000 0.931 71 K CB -0.309 31.853 32.500 -0.564 0.000 0.714 71 K HN 0.366 nan 8.250 nan 0.000 0.440 72 N N 0.467 119.137 118.700 -0.051 0.000 2.223 72 N HA -0.178 4.563 4.740 0.001 0.000 0.185 72 N C 1.581 177.183 175.510 0.155 0.000 1.016 72 N CA 0.963 54.048 53.050 0.058 0.000 0.863 72 N CB -0.375 38.147 38.487 0.059 0.000 0.983 72 N HN 0.255 nan 8.380 nan 0.000 0.429 73 Y N 0.550 120.831 120.300 -0.031 0.000 2.145 73 Y HA -0.247 4.304 4.550 0.001 0.000 0.286 73 Y C 1.712 177.645 175.900 0.055 0.000 1.145 73 Y CA 1.562 59.648 58.100 -0.023 0.000 1.148 73 Y CB -0.528 37.854 38.460 -0.129 0.000 0.981 73 Y HN -0.008 nan 8.280 nan 0.000 0.507 74 Y N 0.596 120.956 120.300 0.100 0.000 2.242 74 Y HA -0.137 4.413 4.550 0.001 0.000 0.291 74 Y C 2.610 178.509 175.900 -0.002 0.000 1.137 74 Y CA 1.624 59.724 58.100 -0.001 0.000 1.181 74 Y CB -0.714 37.765 38.460 0.033 0.000 0.989 74 Y HN 0.109 nan 8.280 nan 0.000 0.527 75 K N -0.666 119.846 120.400 0.185 0.000 2.026 75 K HA -0.257 4.064 4.320 0.001 0.000 0.208 75 K C 2.122 178.785 176.600 0.106 0.000 1.048 75 K CA 1.831 58.181 56.287 0.106 0.000 0.929 75 K CB -0.633 31.915 32.500 0.081 0.000 0.713 75 K HN 0.389 nan 8.250 nan 0.000 0.439 76 W N 1.677 122.960 121.300 -0.028 0.000 2.358 76 W HA -0.166 4.494 4.660 0.001 0.000 0.303 76 W C 2.020 178.492 176.519 -0.078 0.000 1.208 76 W CA 1.755 59.075 57.345 -0.042 0.000 1.274 76 W CB 0.036 29.496 29.460 0.001 0.000 1.138 76 W HN 0.031 nan 8.180 nan 0.000 0.515 77 R N -0.182 120.470 120.500 0.252 0.000 2.081 77 R HA -0.144 4.197 4.340 0.001 0.000 0.235 77 R C 2.402 178.656 176.300 -0.076 0.000 1.131 77 R CA 1.685 57.844 56.100 0.099 0.000 0.960 77 R CB -0.905 29.416 30.300 0.035 0.000 0.856 77 R HN 0.236 nan 8.270 nan 0.000 0.436 78 A N 0.935 123.727 122.820 -0.048 0.000 1.969 78 A HA -0.144 4.176 4.320 0.001 0.000 0.218 78 A C 1.691 179.181 177.584 -0.155 0.000 1.169 78 A CA 1.203 53.193 52.037 -0.079 0.000 0.635 78 A CB -0.159 18.818 19.000 -0.038 0.000 0.810 78 A HN 0.297 nan 8.150 nan 0.000 0.445 79 E N -1.627 118.444 120.200 -0.214 0.000 2.435 79 E HA 0.010 4.360 4.350 0.001 0.000 0.195 79 E C -0.218 176.124 176.600 -0.430 0.000 1.029 79 E CA 0.220 56.450 56.400 -0.283 0.000 0.865 79 E CB 0.006 29.552 29.700 -0.257 0.000 0.833 79 E HN 0.550 nan 8.360 nan 0.000 0.510 80 C N 1.548 120.497 119.300 -0.586 0.000 3.114 80 C HA 0.206 4.667 4.460 0.001 0.000 0.215 80 C C -1.369 173.327 174.990 -0.489 0.000 1.759 80 C CA -1.113 57.474 59.018 -0.719 0.000 1.455 80 C CB 0.039 26.889 27.740 -1.484 0.000 2.528 80 C HN 0.289 nan 8.230 nan 0.000 0.511 81 P HA -0.189 nan 4.420 nan 0.000 0.219 81 P C 1.513 178.695 177.300 -0.197 0.000 1.146 81 P CA 1.699 64.675 63.100 -0.208 0.000 0.808 81 P CB 0.223 31.825 31.700 -0.164 0.000 0.779 82 E N 0.711 120.740 120.200 -0.285 0.000 2.118 82 E HA -0.165 4.185 4.350 0.001 0.000 0.195 82 E C 2.082 178.581 176.600 -0.168 0.000 0.992 82 E CA 1.222 57.445 56.400 -0.296 0.000 0.804 82 E CB -1.155 28.185 29.700 -0.601 0.000 0.741 82 E HN 0.367 nan 8.360 nan 0.000 0.458 83 I N 1.447 121.918 120.570 -0.165 0.000 2.810 83 I HA -0.103 4.067 4.170 0.001 0.000 0.262 83 I C 2.634 178.792 176.117 0.068 0.000 1.131 83 I CA 0.991 62.289 61.300 -0.004 0.000 1.453 83 I CB -0.105 37.878 38.000 -0.028 0.000 1.161 83 I HN 0.100 nan 8.210 nan 0.000 0.444 84 S N 1.271 116.986 115.700 0.025 0.000 2.470 84 S HA 0.132 4.603 4.470 0.001 0.000 0.225 84 S C 2.093 176.735 174.600 0.070 0.000 1.006 84 S CA 0.491 58.761 58.200 0.118 0.000 0.934 84 S CB -0.070 63.211 63.200 0.136 0.000 0.778 84 S HN 0.304 nan 8.310 nan 0.000 0.517 85 A N 1.641 124.470 122.820 0.014 0.000 1.855 85 A HA 0.037 4.358 4.320 0.001 0.000 0.215 85 A C 1.206 178.809 177.584 0.032 0.000 1.191 85 A CA 1.417 53.460 52.037 0.009 0.000 0.613 85 A CB -0.570 18.416 19.000 -0.024 0.000 0.829 85 A HN 0.523 nan 8.150 nan 0.000 0.442 86 D N -0.265 120.160 120.400 0.042 0.000 2.441 86 D HA 0.467 5.108 4.640 0.001 0.000 0.231 86 D C 0.101 176.459 176.300 0.097 0.000 1.073 86 D CA -0.239 53.800 54.000 0.064 0.000 0.850 86 D CB 0.938 41.770 40.800 0.054 0.000 1.062 86 D HN 0.215 nan 8.370 nan 0.000 0.524 87 L N 3.124 124.407 121.223 0.100 0.000 2.653 87 L HA 0.092 4.432 4.340 0.001 0.000 0.231 87 L C 1.167 178.097 176.870 0.099 0.000 1.153 87 L CA -0.301 54.603 54.840 0.107 0.000 0.933 87 L CB -0.177 41.941 42.059 0.099 0.000 1.175 87 L HN 0.406 nan 8.230 nan 0.000 0.473 88 H N 3.453 122.541 119.070 0.030 0.000 2.848 88 H HA 0.051 4.608 4.556 0.001 0.000 0.341 88 H C -1.584 173.766 175.328 0.036 0.000 1.060 88 H CA -1.368 54.692 56.048 0.021 0.000 1.444 88 H CB 1.623 31.394 29.762 0.014 0.000 1.446 88 H HN -0.040 nan 8.280 nan 0.000 0.583 89 P HA -0.114 nan 4.420 nan 0.000 0.234 89 P C 1.136 178.570 177.300 0.224 0.000 1.167 89 P CA 0.592 63.752 63.100 0.101 0.000 0.763 89 P CB -0.003 31.680 31.700 -0.029 0.000 0.835 90 R N 1.125 121.904 120.500 0.464 0.000 2.117 90 R HA -0.126 4.215 4.340 0.001 0.000 0.243 90 R C 2.011 178.413 176.300 0.171 0.000 1.143 90 R CA 2.206 58.455 56.100 0.247 0.000 0.968 90 R CB -1.951 28.394 30.300 0.075 0.000 0.863 90 R HN 0.230 nan 8.270 nan 0.000 0.444 91 S N 1.451 117.253 115.700 0.170 0.000 2.453 91 S HA -0.062 4.408 4.470 0.001 0.000 0.231 91 S C 1.659 176.397 174.600 0.229 0.000 1.005 91 S CA 0.856 59.161 58.200 0.175 0.000 0.949 91 S CB -0.216 63.075 63.200 0.153 0.000 0.774 91 S HN 0.593 nan 8.310 nan 0.000 0.510 92 I N -2.164 118.501 120.570 0.158 0.000 4.050 92 I HA 0.522 4.692 4.170 0.001 0.000 0.327 92 I C 1.104 177.221 176.117 0.000 0.000 1.473 92 I CA -0.879 60.446 61.300 0.040 0.000 1.124 92 I CB -0.261 37.721 38.000 -0.030 0.000 1.129 92 I HN 0.078 nan 8.210 nan 0.000 0.428 93 I N 2.479 123.109 120.570 0.100 0.000 2.264 93 I HA -0.061 4.109 4.170 0.001 0.000 0.248 93 I C 2.270 178.447 176.117 0.100 0.000 1.111 93 I CA 1.896 63.252 61.300 0.094 0.000 1.382 93 I CB -0.692 37.376 38.000 0.113 0.000 1.060 93 I HN 0.321 nan 8.210 nan 0.000 0.418 94 G N 0.133 109.043 108.800 0.183 0.000 2.422 94 G HA2 -0.238 3.723 3.960 0.001 0.000 0.218 94 G HA3 -0.238 3.723 3.960 0.001 0.000 0.218 94 G C 1.585 176.550 174.900 0.108 0.000 1.140 94 G CA 0.884 46.146 45.100 0.269 0.000 0.775 94 G HN 0.442 nan 8.290 nan 0.000 0.545 95 L N 0.424 121.424 121.223 -0.372 0.000 2.093 95 L HA 0.176 4.517 4.340 0.001 0.000 0.208 95 L C 2.636 179.488 176.870 -0.030 0.000 1.085 95 L CA 1.237 55.767 54.840 -0.518 0.000 0.755 95 L CB -0.381 40.990 42.059 -1.145 0.000 0.904 95 L HN 0.191 nan 8.230 nan 0.000 0.435 96 L N -0.718 120.519 121.223 0.024 0.000 2.056 96 L HA -0.212 4.128 4.340 0.001 0.000 0.207 96 L C 2.503 179.451 176.870 0.131 0.000 1.078 96 L CA 1.427 56.346 54.840 0.132 0.000 0.749 96 L CB -0.626 41.506 42.059 0.121 0.000 0.901 96 L HN 0.219 nan 8.230 nan 0.000 0.433 97 K N 0.212 120.682 120.400 0.116 0.000 2.211 97 K HA -0.079 4.242 4.320 0.001 0.000 0.203 97 K C 2.062 178.758 176.600 0.158 0.000 1.050 97 K CA 1.090 57.452 56.287 0.125 0.000 0.945 97 K CB -0.178 32.394 32.500 0.120 0.000 0.732 97 K HN 0.268 nan 8.250 nan 0.000 0.451 98 A N 0.600 123.538 122.820 0.197 0.000 2.168 98 A HA 0.068 4.389 4.320 0.001 0.000 0.215 98 A C 1.481 179.276 177.584 0.351 0.000 1.152 98 A CA 1.154 53.350 52.037 0.266 0.000 0.716 98 A CB -0.383 18.797 19.000 0.300 0.000 0.794 98 A HN 0.429 nan 8.150 nan 0.000 0.465 99 G N -2.721 106.223 108.800 0.240 0.000 2.134 99 G HA2 -0.336 3.624 3.960 0.001 0.000 0.209 99 G HA3 -0.336 3.624 3.960 0.001 0.000 0.209 99 G C 0.537 175.438 174.900 0.002 0.000 0.993 99 G CA 0.603 45.758 45.100 0.092 0.000 0.669 99 G HN 0.741 nan 8.290 nan 0.000 0.519 100 Y N 0.939 121.299 120.300 0.100 0.000 2.274 100 Y HA 0.224 4.774 4.550 0.001 0.000 0.290 100 Y C 1.110 177.077 175.900 0.112 0.000 1.145 100 Y CA 2.084 60.270 58.100 0.144 0.000 1.203 100 Y CB 0.099 38.662 38.460 0.171 0.000 0.984 100 Y HN 0.686 nan 8.280 nan 0.000 0.533 101 H N -0.789 118.138 119.070 -0.239 0.000 2.996 101 H HA 0.586 5.142 4.556 0.001 0.000 0.368 101 H C -0.762 174.391 175.328 -0.291 0.000 1.185 101 H CA -0.632 55.140 56.048 -0.460 0.000 1.160 101 H CB 1.635 31.184 29.762 -0.355 0.000 1.820 101 H HN 0.187 nan 8.280 nan 0.000 0.547 102 G N 1.357 109.646 108.800 -0.852 0.000 2.692 102 G HA2 0.527 4.487 3.960 0.001 0.000 0.291 102 G HA3 0.527 4.487 3.960 0.001 0.000 0.291 102 G C -1.851 172.425 174.900 -1.040 0.000 1.423 102 G CA -0.576 44.070 45.100 -0.756 0.000 0.843 102 G HN 0.554 nan 8.290 nan 0.000 0.486 103 V N 1.266 120.595 119.914 -0.975 0.000 2.540 103 V HA 0.441 4.562 4.120 0.001 0.000 0.302 103 V C 0.307 176.044 176.094 -0.595 0.000 1.035 103 V CA -0.712 60.989 62.300 -1.000 0.000 0.873 103 V CB 1.536 32.339 31.823 -1.701 0.000 0.992 103 V HN 0.668 nan 8.190 nan 0.000 0.428 104 L N 4.387 125.333 121.223 -0.461 0.000 2.461 104 L HA 0.320 4.660 4.340 0.001 0.000 0.272 104 L C 1.671 178.343 176.870 -0.329 0.000 1.197 104 L CA -0.097 54.548 54.840 -0.325 0.000 0.836 104 L CB 0.353 42.280 42.059 -0.221 0.000 1.105 104 L HN 0.688 nan 8.230 nan 0.000 0.477 105 R N 0.629 120.915 120.500 -0.356 0.000 2.075 105 R HA -0.021 4.319 4.340 0.001 0.000 0.232 105 R C 0.365 176.542 176.300 -0.205 0.000 1.126 105 R CA 0.770 56.692 56.100 -0.297 0.000 0.963 105 R CB -0.093 29.983 30.300 -0.373 0.000 0.858 105 R HN 0.569 nan 8.270 nan 0.000 0.435 106 S N 0.082 115.678 115.700 -0.172 0.000 2.608 106 S HA 0.380 4.851 4.470 0.001 0.000 0.291 106 S C -0.135 174.420 174.600 -0.075 0.000 1.146 106 S CA -0.837 57.305 58.200 -0.098 0.000 1.043 106 S CB 1.970 65.139 63.200 -0.051 0.000 1.037 106 S HN 0.118 nan 8.310 nan 0.000 0.520 107 R N 1.305 121.777 120.500 -0.046 0.000 2.577 107 R HA 0.259 4.599 4.340 0.001 0.000 0.269 107 R C 0.071 176.389 176.300 0.030 0.000 1.084 107 R CA -0.707 55.382 56.100 -0.018 0.000 1.163 107 R CB 0.297 30.587 30.300 -0.016 0.000 1.100 107 R HN 0.695 nan 8.270 nan 0.000 0.547 108 D N 1.315 121.760 120.400 0.074 0.000 2.414 108 D HA 0.051 4.691 4.640 0.001 0.000 0.251 108 D C -1.768 174.557 176.300 0.040 0.000 1.252 108 D CA -1.820 52.248 54.000 0.113 0.000 0.999 108 D CB -0.042 40.887 40.800 0.214 0.000 1.093 108 D HN 0.120 nan 8.370 nan 0.000 0.515 109 P HA -0.049 nan 4.420 nan 0.000 0.225 109 P C 0.931 178.227 177.300 -0.006 0.000 1.148 109 P CA 1.779 64.873 63.100 -0.010 0.000 0.779 109 P CB -0.070 31.607 31.700 -0.038 0.000 0.780 110 T N -6.134 108.422 114.554 0.002 0.000 3.086 110 T HA 0.378 4.728 4.350 0.001 0.000 0.250 110 T C 1.448 176.157 174.700 0.016 0.000 1.074 110 T CA 0.395 62.501 62.100 0.009 0.000 0.988 110 T CB -0.492 68.385 68.868 0.016 0.000 0.988 110 T HN 0.191 nan 8.240 nan 0.000 0.530 111 G N 0.894 109.704 108.800 0.017 0.000 2.157 111 G HA2 -0.232 3.729 3.960 0.001 0.000 0.239 111 G HA3 -0.232 3.729 3.960 0.001 0.000 0.239 111 G C 0.141 175.050 174.900 0.016 0.000 0.982 111 G CA -0.019 45.089 45.100 0.013 0.000 0.650 111 G HN 0.687 nan 8.290 nan 0.000 0.527 112 S N 0.072 115.792 115.700 0.033 0.000 2.580 112 S HA 0.525 4.996 4.470 0.001 0.000 0.274 112 S C 0.503 175.108 174.600 0.009 0.000 1.329 112 S CA -0.144 58.077 58.200 0.035 0.000 1.036 112 S CB 1.556 64.801 63.200 0.075 0.000 0.919 112 S HN 0.516 nan 8.310 nan 0.000 0.515 113 K N 1.587 121.973 120.400 -0.023 0.000 2.237 113 K HA 0.377 4.698 4.320 0.001 0.000 0.270 113 K C -1.204 175.330 176.600 -0.111 0.000 1.015 113 K CA -0.127 56.109 56.287 -0.086 0.000 0.949 113 K CB 0.473 32.911 32.500 -0.102 0.000 0.976 113 K HN 0.323 nan 8.250 nan 0.000 0.472 114 V N 5.733 125.527 119.914 -0.200 0.000 2.487 114 V HA 0.417 4.537 4.120 0.001 0.000 0.298 114 V C -0.516 175.336 176.094 -0.402 0.000 1.028 114 V CA -0.879 61.254 62.300 -0.278 0.000 0.860 114 V CB 1.169 32.785 31.823 -0.346 0.000 0.991 114 V HN 0.589 nan 8.190 nan 0.000 0.427 115 L N 5.578 126.559 121.223 -0.404 0.000 2.334 115 L HA 0.681 5.022 4.340 0.001 0.000 0.276 115 L C -0.717 175.777 176.870 -0.627 0.000 1.014 115 L CA -0.610 53.910 54.840 -0.533 0.000 0.815 115 L CB 2.148 43.980 42.059 -0.379 0.000 1.268 115 L HN 0.451 nan 8.230 nan 0.000 0.428 116 I N 1.903 122.015 120.570 -0.762 0.000 2.465 116 I HA 0.398 4.568 4.170 0.001 0.000 0.291 116 I C -1.340 174.271 176.117 -0.845 0.000 1.014 116 I CA -0.578 60.316 61.300 -0.677 0.000 1.093 116 I CB 2.036 39.764 38.000 -0.452 0.000 1.267 116 I HN 0.408 nan 8.210 nan 0.000 0.431 117 Y N 4.604 124.527 120.300 -0.629 0.000 2.391 117 Y HA 0.533 5.084 4.550 0.001 0.000 0.341 117 Y C -0.236 175.411 175.900 -0.421 0.000 0.965 117 Y CA -0.855 56.797 58.100 -0.747 0.000 1.067 117 Y CB 1.946 39.812 38.460 -0.991 0.000 1.199 117 Y HN 0.319 nan 8.280 nan 0.000 0.450 118 R N 4.016 124.425 120.500 -0.151 0.000 2.358 118 R HA 0.333 4.673 4.340 0.001 0.000 0.309 118 R C 0.173 176.754 176.300 0.467 0.000 1.026 118 R CA -0.509 55.678 56.100 0.144 0.000 0.909 118 R CB 1.177 31.511 30.300 0.057 0.000 1.153 118 R HN 0.706 nan 8.270 nan 0.000 0.515 119 I N 2.097 122.943 120.570 0.461 0.000 2.335 119 I HA -0.239 3.931 4.170 0.001 0.000 0.251 119 I C 2.278 178.629 176.117 0.390 0.000 1.129 119 I CA 1.477 63.065 61.300 0.479 0.000 1.402 119 I CB -0.906 37.304 38.000 0.350 0.000 1.069 119 I HN 0.659 nan 8.210 nan 0.000 0.424 120 A N -0.481 122.564 122.820 0.374 0.000 2.125 120 A HA -0.189 4.132 4.320 0.001 0.000 0.219 120 A C 1.857 179.546 177.584 0.175 0.000 1.156 120 A CA 1.186 53.372 52.037 0.248 0.000 0.671 120 A CB -0.884 18.223 19.000 0.178 0.000 0.794 120 A HN 0.550 nan 8.150 nan 0.000 0.459 121 H N -3.856 115.416 119.070 0.337 0.000 2.549 121 H HA 0.032 4.589 4.556 0.001 0.000 0.279 121 H C -0.424 175.164 175.328 0.433 0.000 1.018 121 H CA -0.257 55.997 56.048 0.343 0.000 1.175 121 H CB 0.192 30.146 29.762 0.319 0.000 1.485 121 H HN 0.671 nan 8.280 nan 0.000 0.543 122 W N 3.222 124.710 121.300 0.313 0.000 2.294 122 W HA 0.241 4.902 4.660 0.001 0.000 0.314 122 W C -0.852 175.837 176.519 0.283 0.000 1.044 122 W CA -1.546 55.914 57.345 0.192 0.000 1.284 122 W CB 0.513 29.982 29.460 0.015 0.000 1.231 122 W HN -0.114 nan 8.180 nan 0.000 0.419 123 D N 8.863 129.526 120.400 0.438 0.000 2.380 123 D HA 0.212 4.852 4.640 0.001 0.000 0.230 123 D C -1.364 174.955 176.300 0.033 0.000 1.154 123 D CA -2.319 51.744 54.000 0.104 0.000 0.859 123 D CB 1.903 42.794 40.800 0.152 0.000 1.045 123 D HN 0.244 nan 8.370 nan 0.000 0.495 124 P HA -0.043 nan 4.420 nan 0.000 0.242 124 P C 0.597 177.861 177.300 -0.060 0.000 1.197 124 P CA 0.463 63.409 63.100 -0.257 0.000 0.765 124 P CB 0.395 31.679 31.700 -0.693 0.000 0.936 125 K N -0.555 119.789 120.400 -0.093 0.000 2.418 125 K HA 0.086 4.406 4.320 0.001 0.000 0.195 125 K C 1.511 178.075 176.600 -0.061 0.000 1.035 125 K CA 0.513 56.758 56.287 -0.070 0.000 1.003 125 K CB 0.252 32.699 32.500 -0.088 0.000 0.793 125 K HN 0.071 nan 8.250 nan 0.000 0.494 126 V N -0.157 119.715 119.914 -0.071 0.000 3.307 126 V HA 0.159 4.279 4.120 0.001 0.000 0.244 126 V C -0.076 175.694 176.094 -0.541 0.000 1.196 126 V CA 0.367 62.492 62.300 -0.292 0.000 1.132 126 V CB 0.222 31.816 31.823 -0.382 0.000 0.875 126 V HN -0.018 nan 8.190 nan 0.000 0.468 127 F N 0.986 121.087 119.950 0.252 0.000 2.520 127 F HA 0.583 5.111 4.527 0.001 0.000 0.322 127 F C 0.678 176.706 175.800 0.379 0.000 1.103 127 F CA -0.927 57.231 58.000 0.263 0.000 0.926 127 F CB 1.649 40.771 39.000 0.204 0.000 1.154 127 F HN -0.054 nan 8.300 nan 0.000 0.453 128 T N -0.973 113.822 114.554 0.403 0.000 2.847 128 T HA 0.552 4.902 4.350 0.001 0.000 0.279 128 T C 1.206 176.033 174.700 0.211 0.000 0.984 128 T CA -0.169 62.138 62.100 0.345 0.000 0.988 128 T CB 1.457 70.501 68.868 0.293 0.000 1.040 128 T HN 0.672 nan 8.240 nan 0.000 0.528 129 A N 0.046 122.941 122.820 0.124 0.000 1.978 129 A HA -0.014 4.307 4.320 0.001 0.000 0.220 129 A C 2.029 179.507 177.584 -0.176 0.000 1.170 129 A CA 1.281 53.249 52.037 -0.115 0.000 0.636 129 A CB -1.377 17.550 19.000 -0.121 0.000 0.810 129 A HN 0.893 nan 8.150 nan 0.000 0.448 130 Y N 0.705 121.072 120.300 0.110 0.000 2.181 130 Y HA -0.177 4.374 4.550 0.001 0.000 0.288 130 Y C 2.265 178.220 175.900 0.092 0.000 1.146 130 Y CA 1.196 59.350 58.100 0.090 0.000 1.164 130 Y CB -0.489 37.993 38.460 0.035 0.000 0.982 130 Y HN 0.313 nan 8.280 nan 0.000 0.515 131 D N -0.371 120.155 120.400 0.210 0.000 2.097 131 D HA -0.149 4.492 4.640 0.001 0.000 0.195 131 D C 2.369 178.647 176.300 -0.036 0.000 0.989 131 D CA 1.486 55.570 54.000 0.141 0.000 0.827 131 D CB -0.453 40.501 40.800 0.257 0.000 0.966 131 D HN 0.186 nan 8.370 nan 0.000 0.456 132 V N 0.781 120.541 119.914 -0.256 0.000 2.343 132 V HA -0.214 3.906 4.120 0.001 0.000 0.247 132 V C 2.209 178.206 176.094 -0.161 0.000 1.051 132 V CA 1.182 63.181 62.300 -0.503 0.000 1.036 132 V CB -0.596 30.540 31.823 -1.146 0.000 0.654 132 V HN 0.113 nan 8.190 nan 0.000 0.451 133 F N 0.579 120.434 119.950 -0.158 0.000 2.171 133 F HA -0.201 4.326 4.527 0.001 0.000 0.300 133 F C 2.709 178.534 175.800 0.041 0.000 1.090 133 F CA 1.792 59.778 58.000 -0.023 0.000 1.293 133 F CB -0.042 39.003 39.000 0.076 0.000 1.013 133 F HN -0.057 nan 8.300 nan 0.000 0.486 134 R N -0.058 120.628 120.500 0.310 0.000 2.120 134 R HA -0.151 4.189 4.340 0.001 0.000 0.234 134 R C 2.003 178.411 176.300 0.179 0.000 1.123 134 R CA 1.513 57.758 56.100 0.242 0.000 0.975 134 R CB -0.425 29.985 30.300 0.182 0.000 0.866 134 R HN 0.226 nan 8.270 nan 0.000 0.446 135 V N 0.057 120.044 119.914 0.123 0.000 2.295 135 V HA -0.243 3.877 4.120 0.001 0.000 0.246 135 V C 2.158 178.324 176.094 0.119 0.000 1.049 135 V CA 2.158 64.537 62.300 0.131 0.000 1.024 135 V CB -0.322 31.593 31.823 0.153 0.000 0.648 135 V HN 0.361 nan 8.190 nan 0.000 0.447 136 S N -0.265 115.474 115.700 0.065 0.000 2.402 136 S HA -0.113 4.358 4.470 0.001 0.000 0.229 136 S C 1.815 176.426 174.600 0.018 0.000 1.021 136 S CA 1.252 59.459 58.200 0.012 0.000 0.974 136 S CB -0.298 62.800 63.200 -0.169 0.000 0.800 136 S HN 0.419 nan 8.310 nan 0.000 0.484 137 L N 1.874 123.155 121.223 0.096 0.000 2.056 137 L HA 0.070 4.411 4.340 0.001 0.000 0.207 137 L C 1.830 178.776 176.870 0.127 0.000 1.078 137 L CA 1.448 56.329 54.840 0.069 0.000 0.749 137 L CB -0.565 41.627 42.059 0.221 0.000 0.901 137 L HN 0.269 nan 8.230 nan 0.000 0.433 138 I N -1.139 119.536 120.570 0.175 0.000 2.127 138 I HA -0.339 3.832 4.170 0.001 0.000 0.241 138 I C 2.238 178.512 176.117 0.262 0.000 1.075 138 I CA 1.852 63.273 61.300 0.201 0.000 1.334 138 I CB -0.684 37.419 38.000 0.172 0.000 1.040 138 I HN 0.234 nan 8.210 nan 0.000 0.405 139 T N 0.032 114.780 114.554 0.324 0.000 2.720 139 T HA -0.168 4.183 4.350 0.001 0.000 0.268 139 T C 2.099 176.993 174.700 0.322 0.000 1.037 139 T CA 1.837 64.229 62.100 0.486 0.000 1.144 139 T CB -0.166 69.044 68.868 0.570 0.000 0.864 139 T HN 0.293 nan 8.240 nan 0.000 0.444 140 S N 0.952 116.727 115.700 0.125 0.000 2.368 140 S HA -0.082 4.388 4.470 0.001 0.000 0.225 140 S C 2.070 176.822 174.600 0.253 0.000 1.030 140 S CA 0.784 58.983 58.200 -0.002 0.000 0.999 140 S CB -0.215 62.635 63.200 -0.583 0.000 0.844 140 S HN 0.455 nan 8.310 nan 0.000 0.459 141 E N 1.091 121.499 120.200 0.347 0.000 2.204 141 E HA -0.008 4.343 4.350 0.001 0.000 0.194 141 E C 1.982 178.826 176.600 0.407 0.000 0.989 141 E CA 0.538 57.232 56.400 0.491 0.000 0.824 141 E CB -0.240 29.743 29.700 0.471 0.000 0.756 141 E HN 0.489 nan 8.360 nan 0.000 0.477 142 L N 0.648 122.088 121.223 0.361 0.000 2.068 142 L HA -0.034 4.307 4.340 0.001 0.000 0.204 142 L C 2.625 179.692 176.870 0.328 0.000 1.076 142 L CA 0.784 55.822 54.840 0.330 0.000 0.753 142 L CB -0.541 41.749 42.059 0.385 0.000 0.910 142 L HN 0.131 nan 8.230 nan 0.000 0.439 143 I N -3.389 117.389 120.570 0.347 0.000 2.676 143 I HA -0.118 4.052 4.170 0.001 0.000 0.259 143 I C 2.363 178.574 176.117 0.158 0.000 1.194 143 I CA 0.731 62.178 61.300 0.244 0.000 1.473 143 I CB -0.307 37.790 38.000 0.162 0.000 1.096 143 I HN -0.013 nan 8.210 nan 0.000 0.443 144 V N 1.799 121.823 119.914 0.182 0.000 2.913 144 V HA -0.216 3.904 4.120 0.001 0.000 0.260 144 V C 2.379 178.509 176.094 0.060 0.000 1.098 144 V CA 1.782 64.148 62.300 0.111 0.000 1.121 144 V CB -0.630 31.273 31.823 0.132 0.000 0.714 144 V HN 0.587 nan 8.190 nan 0.000 0.487 145 Q N -0.082 119.770 119.800 0.088 0.000 2.291 145 Q HA -0.077 4.263 4.340 0.001 0.000 0.205 145 Q C 0.446 176.465 176.000 0.032 0.000 0.970 145 Q CA 0.664 56.494 55.803 0.044 0.000 0.876 145 Q CB 0.030 28.770 28.738 0.005 0.000 0.935 145 Q HN 0.710 nan 8.270 nan 0.000 0.455 146 E N 0.295 120.520 120.200 0.042 0.000 2.259 146 E HA 0.047 4.398 4.350 0.001 0.000 0.281 146 E C 0.611 177.219 176.600 0.012 0.000 1.037 146 E CA -0.372 56.043 56.400 0.025 0.000 0.854 146 E CB 1.539 31.253 29.700 0.025 0.000 1.051 146 E HN -0.072 nan 8.360 nan 0.000 0.409 147 V N 3.390 123.311 119.914 0.011 0.000 2.515 147 V HA -0.211 3.909 4.120 0.001 0.000 0.250 147 V C 1.836 177.936 176.094 0.010 0.000 1.058 147 V CA 1.466 63.773 62.300 0.011 0.000 1.064 147 V CB -0.356 31.480 31.823 0.021 0.000 0.675 147 V HN 0.631 nan 8.190 nan 0.000 0.461 148 E N 0.067 120.271 120.200 0.007 0.000 2.150 148 E HA -0.140 4.210 4.350 0.001 0.000 0.193 148 E C 2.311 178.913 176.600 0.003 0.000 0.985 148 E CA 1.556 57.959 56.400 0.005 0.000 0.814 148 E CB -0.379 29.320 29.700 -0.001 0.000 0.752 148 E HN 0.570 nan 8.360 nan 0.000 0.466 149 T N 1.313 115.868 114.554 0.002 0.000 2.896 149 T HA -0.074 4.277 4.350 0.001 0.000 0.263 149 T C 1.868 176.564 174.700 -0.006 0.000 1.050 149 T CA 0.747 62.848 62.100 0.002 0.000 1.140 149 T CB -0.004 68.870 68.868 0.010 0.000 0.877 149 T HN 0.195 nan 8.240 nan 0.000 0.457 150 Q N 0.646 120.435 119.800 -0.018 0.000 2.124 150 Q HA -0.034 4.307 4.340 0.001 0.000 0.202 150 Q C 2.555 178.534 176.000 -0.034 0.000 0.977 150 Q CA 1.178 56.950 55.803 -0.052 0.000 0.850 150 Q CB -0.086 28.609 28.738 -0.072 0.000 0.901 150 Q HN 0.435 nan 8.270 nan 0.000 0.429 151 R N 0.201 120.699 120.500 -0.003 0.000 2.075 151 R HA -0.022 4.318 4.340 0.001 0.000 0.226 151 R C 1.158 177.467 176.300 0.015 0.000 1.114 151 R CA 1.434 57.544 56.100 0.016 0.000 0.972 151 R CB -0.022 30.297 30.300 0.031 0.000 0.869 151 R HN 0.295 nan 8.270 nan 0.000 0.437 152 N N -0.589 118.118 118.700 0.013 0.000 2.236 152 N HA 0.143 4.883 4.740 0.001 0.000 0.196 152 N C 0.216 175.740 175.510 0.023 0.000 1.114 152 N CA 0.219 53.280 53.050 0.019 0.000 0.859 152 N CB 1.421 39.919 38.487 0.018 0.000 0.982 152 N HN 0.245 nan 8.380 nan 0.000 0.493 153 G N 1.386 110.195 108.800 0.016 0.000 2.693 153 G HA2 -0.221 3.739 3.960 0.001 0.000 0.226 153 G HA3 -0.221 3.739 3.960 0.001 0.000 0.226 153 G C -0.621 174.297 174.900 0.030 0.000 1.354 153 G CA -0.003 45.112 45.100 0.024 0.000 0.873 153 G HN 0.306 nan 8.290 nan 0.000 0.562 154 I N -3.298 117.298 120.570 0.043 0.000 2.969 154 I HA 0.944 5.115 4.170 0.001 0.000 0.307 154 I C -0.533 175.632 176.117 0.081 0.000 1.149 154 I CA -1.423 59.900 61.300 0.039 0.000 1.008 154 I CB 2.232 40.243 38.000 0.018 0.000 1.232 154 I HN 0.733 nan 8.210 nan 0.000 0.435 155 K N 2.667 123.116 120.400 0.081 0.000 2.371 155 K HA 0.906 5.227 4.320 0.001 0.000 0.251 155 K C -1.362 175.267 176.600 0.049 0.000 0.934 155 K CA -1.071 55.309 56.287 0.156 0.000 0.798 155 K CB 2.426 35.114 32.500 0.313 0.000 1.204 155 K HN 0.908 nan 8.250 nan 0.000 0.427 156 A N 3.059 125.946 122.820 0.111 0.000 2.371 156 A HA 0.672 4.993 4.320 0.001 0.000 0.311 156 A C -0.861 176.717 177.584 -0.009 0.000 1.068 156 A CA -0.752 51.286 52.037 0.002 0.000 0.744 156 A CB 0.564 19.663 19.000 0.164 0.000 1.239 156 A HN 0.693 nan 8.150 nan 0.000 0.435 157 I N 1.840 122.246 120.570 -0.273 0.000 2.362 157 I HA 0.368 4.539 4.170 0.001 0.000 0.289 157 I C -1.316 174.547 176.117 -0.424 0.000 0.994 157 I CA -0.166 60.964 61.300 -0.283 0.000 1.158 157 I CB 1.304 38.991 38.000 -0.523 0.000 1.315 157 I HN 0.558 nan 8.210 nan 0.000 0.451 158 F N 4.113 123.992 119.950 -0.119 0.000 2.402 158 F HA 0.247 4.774 4.527 0.001 0.000 0.355 158 F C 0.335 176.012 175.800 -0.205 0.000 1.123 158 F CA -0.688 57.249 58.000 -0.105 0.000 1.021 158 F CB 1.043 39.976 39.000 -0.112 0.000 1.160 158 F HN 0.369 nan 8.300 nan 0.000 0.451 159 D N 4.872 125.217 120.400 -0.091 0.000 2.365 159 D HA 0.188 4.829 4.640 0.001 0.000 0.237 159 D C 0.452 176.769 176.300 0.028 0.000 1.190 159 D CA 0.055 53.984 54.000 -0.119 0.000 0.867 159 D CB 0.843 41.591 40.800 -0.087 0.000 1.050 159 D HN 0.554 nan 8.370 nan 0.000 0.491 160 L N 2.778 123.978 121.223 -0.038 0.000 2.611 160 L HA 0.168 4.509 4.340 0.001 0.000 0.229 160 L C 1.209 178.131 176.870 0.087 0.000 1.137 160 L CA -0.133 54.696 54.840 -0.018 0.000 0.901 160 L CB -0.244 41.607 42.059 -0.347 0.000 1.098 160 L HN 0.425 nan 8.230 nan 0.000 0.456 161 E N 1.083 121.339 120.200 0.094 0.000 2.465 161 E HA 0.108 4.458 4.350 0.001 0.000 0.260 161 E C 1.113 177.815 176.600 0.171 0.000 0.980 161 E CA 0.844 57.322 56.400 0.129 0.000 0.927 161 E CB 0.407 30.188 29.700 0.135 0.000 0.934 161 E HN 0.349 nan 8.360 nan 0.000 0.459 162 G N 4.649 113.548 108.800 0.165 0.000 2.175 162 G HA2 -0.269 3.692 3.960 0.001 0.000 0.244 162 G HA3 -0.269 3.692 3.960 0.001 0.000 0.244 162 G C -0.043 174.990 174.900 0.222 0.000 0.982 162 G CA -0.027 45.170 45.100 0.162 0.000 0.641 162 G HN 0.680 nan 8.290 nan 0.000 0.527 163 W N 2.513 123.857 121.300 0.073 0.000 2.343 163 W HA 0.421 5.082 4.660 0.000 0.000 0.337 163 W C -0.093 176.509 176.519 0.137 0.000 1.320 163 W CA 0.713 58.133 57.345 0.125 0.000 1.290 163 W CB 0.475 29.976 29.460 0.068 0.000 1.206 163 W HN 0.256 nan 8.180 nan 0.000 0.565 164 Q N 4.534 124.172 119.800 -0.269 0.000 2.359 164 Q HA 0.209 4.550 4.340 0.001 0.000 0.275 164 Q C 0.695 176.387 176.000 -0.513 0.000 1.082 164 Q CA -0.852 54.711 55.803 -0.401 0.000 0.849 164 Q CB 0.897 29.356 28.738 -0.465 0.000 1.377 164 Q HN 0.488 nan 8.270 nan 0.000 0.452 165 F N 0.924 120.797 119.950 -0.130 0.000 2.269 165 F HA -0.191 4.337 4.527 0.001 0.000 0.301 165 F C 2.365 178.083 175.800 -0.136 0.000 1.082 165 F CA 1.579 59.555 58.000 -0.039 0.000 1.360 165 F CB -0.378 38.625 39.000 0.005 0.000 1.041 165 F HN 0.528 nan 8.300 nan 0.000 0.512 166 S N -1.478 114.127 115.700 -0.157 0.000 2.423 166 S HA -0.201 4.270 4.470 0.001 0.000 0.231 166 S C 1.646 176.020 174.600 -0.376 0.000 1.014 166 S CA 1.340 59.384 58.200 -0.260 0.000 0.965 166 S CB -0.958 62.011 63.200 -0.385 0.000 0.785 166 S HN 0.518 nan 8.310 nan 0.000 0.495 167 H N 1.626 120.314 119.070 -0.637 0.000 2.363 167 H HA 0.317 4.873 4.556 0.001 0.000 0.301 167 H C 2.582 177.687 175.328 -0.370 0.000 1.074 167 H CA 1.006 56.478 56.048 -0.960 0.000 1.354 167 H CB -0.314 28.301 29.762 -1.912 0.000 1.397 167 H HN 0.549 nan 8.280 nan 0.000 0.516 168 A N 0.756 123.577 122.820 0.003 0.000 1.933 168 A HA -0.202 4.118 4.320 0.001 0.000 0.218 168 A C 2.037 179.832 177.584 0.351 0.000 1.175 168 A CA 1.284 53.603 52.037 0.471 0.000 0.628 168 A CB -0.913 18.466 19.000 0.631 0.000 0.814 168 A HN 0.482 nan 8.150 nan 0.000 0.444 169 F N 0.660 120.683 119.950 0.121 0.000 2.202 169 F HA -0.186 4.341 4.527 0.001 0.000 0.301 169 F C 2.318 178.176 175.800 0.096 0.000 1.082 169 F CA 1.935 59.989 58.000 0.089 0.000 1.313 169 F CB -0.005 39.015 39.000 0.033 0.000 1.024 169 F HN 0.241 nan 8.300 nan 0.000 0.495 170 Q N -0.011 119.894 119.800 0.176 0.000 2.378 170 Q HA 0.016 4.356 4.340 0.001 0.000 0.205 170 Q C 0.545 176.598 176.000 0.088 0.000 0.954 170 Q CA 0.567 56.447 55.803 0.127 0.000 0.901 170 Q CB 0.013 28.952 28.738 0.335 0.000 0.981 170 Q HN 0.319 nan 8.270 nan 0.000 0.483 171 I N 3.113 123.781 120.570 0.164 0.000 2.224 171 I HA 0.064 4.235 4.170 0.001 0.000 0.293 171 I C 0.753 176.899 176.117 0.049 0.000 1.155 171 I CA -0.041 61.348 61.300 0.149 0.000 1.297 171 I CB -0.889 37.274 38.000 0.272 0.000 1.487 171 I HN -0.068 nan 8.210 nan 0.000 0.564 172 T N 2.811 117.352 114.554 -0.021 0.000 2.828 172 T HA 0.296 4.646 4.350 0.001 0.000 0.290 172 T C -1.633 173.059 174.700 -0.013 0.000 1.019 172 T CA -1.413 60.660 62.100 -0.045 0.000 1.031 172 T CB 1.226 70.052 68.868 -0.071 0.000 1.001 172 T HN 0.156 nan 8.240 nan 0.000 0.531 173 P HA -0.068 nan 4.420 nan 0.000 0.217 173 P C 1.687 178.938 177.300 -0.081 0.000 1.148 173 P CA 1.020 64.114 63.100 -0.009 0.000 0.828 173 P CB -0.075 31.631 31.700 0.010 0.000 0.783 174 S N -1.108 114.554 115.700 -0.065 0.000 2.387 174 S HA -0.082 4.388 4.470 0.001 0.000 0.226 174 S C 1.970 176.546 174.600 -0.039 0.000 1.026 174 S CA 0.962 59.115 58.200 -0.079 0.000 0.972 174 S CB -1.068 62.107 63.200 -0.041 0.000 0.814 174 S HN -0.018 nan 8.310 nan 0.000 0.477 175 V N 2.118 122.034 119.914 0.004 0.000 2.358 175 V HA -0.159 3.962 4.120 0.001 0.000 0.246 175 V C 2.685 178.845 176.094 0.109 0.000 1.047 175 V CA 1.583 63.924 62.300 0.068 0.000 1.035 175 V CB -1.210 30.625 31.823 0.019 0.000 0.658 175 V HN 0.526 nan 8.190 nan 0.000 0.452 176 A N -0.179 122.667 122.820 0.043 0.000 1.917 176 A HA -0.276 4.044 4.320 0.001 0.000 0.219 176 A C 2.299 179.877 177.584 -0.010 0.000 1.182 176 A CA 2.146 54.211 52.037 0.046 0.000 0.633 176 A CB -0.451 18.594 19.000 0.075 0.000 0.819 176 A HN 0.545 nan 8.150 nan 0.000 0.448 177 K N -0.400 119.864 120.400 -0.227 0.000 2.097 177 K HA -0.099 4.221 4.320 0.001 0.000 0.205 177 K C 2.069 178.661 176.600 -0.012 0.000 1.050 177 K CA 1.410 57.467 56.287 -0.384 0.000 0.938 177 K CB -0.167 31.978 32.500 -0.592 0.000 0.718 177 K HN 0.432 nan 8.250 nan 0.000 0.442 178 K N 0.811 121.281 120.400 0.118 0.000 2.097 178 K HA -0.083 4.237 4.320 0.001 0.000 0.206 178 K C 2.134 179.098 176.600 0.606 0.000 1.049 178 K CA 1.088 57.617 56.287 0.403 0.000 0.933 178 K CB -0.127 32.525 32.500 0.254 0.000 0.717 178 K HN 0.107 nan 8.250 nan 0.000 0.442 179 I N 1.004 121.859 120.570 0.475 0.000 2.142 179 I HA -0.290 3.880 4.170 0.001 0.000 0.240 179 I C 2.507 178.720 176.117 0.160 0.000 1.078 179 I CA 1.208 62.669 61.300 0.268 0.000 1.343 179 I CB -0.390 37.659 38.000 0.081 0.000 1.046 179 I HN 0.142 nan 8.210 nan 0.000 0.405 180 A N 0.635 123.540 122.820 0.142 0.000 1.940 180 A HA -0.188 4.132 4.320 0.001 0.000 0.219 180 A C 2.508 180.169 177.584 0.129 0.000 1.176 180 A CA 1.909 54.021 52.037 0.125 0.000 0.631 180 A CB -0.796 18.317 19.000 0.188 0.000 0.814 180 A HN 0.463 nan 8.150 nan 0.000 0.446 181 A N -0.032 122.892 122.820 0.172 0.000 1.877 181 A HA -0.020 4.300 4.320 0.001 0.000 0.216 181 A C 2.303 179.926 177.584 0.065 0.000 1.186 181 A CA 2.197 54.333 52.037 0.164 0.000 0.620 181 A CB -1.253 17.940 19.000 0.323 0.000 0.822 181 A HN 1.161 nan 8.150 nan 0.000 0.443 182 V N -2.082 117.841 119.914 0.015 0.000 2.759 182 V HA -0.076 4.044 4.120 0.001 0.000 0.256 182 V C 2.068 178.162 176.094 -0.000 0.000 1.080 182 V CA 1.696 63.944 62.300 -0.086 0.000 1.101 182 V CB -0.876 30.842 31.823 -0.175 0.000 0.698 182 V HN 0.435 nan 8.190 nan 0.000 0.477 183 L N 1.231 122.467 121.223 0.023 0.000 2.395 183 L HA 0.007 4.348 4.340 0.001 0.000 0.218 183 L C 2.564 179.461 176.870 0.044 0.000 1.130 183 L CA 1.535 56.392 54.840 0.028 0.000 0.826 183 L CB -0.609 41.468 42.059 0.029 0.000 0.941 183 L HN 0.681 nan 8.230 nan 0.000 0.451 184 T N -5.198 109.387 114.554 0.052 0.000 3.286 184 T HA 0.031 4.382 4.350 0.001 0.000 0.237 184 T C 0.762 175.492 174.700 0.049 0.000 0.969 184 T CA 0.360 62.491 62.100 0.053 0.000 1.298 184 T CB 0.210 69.116 68.868 0.062 0.000 1.053 184 T HN -0.012 nan 8.240 nan 0.000 0.402 185 D N -0.250 120.184 120.400 0.057 0.000 2.914 185 D HA 0.408 5.049 4.640 0.001 0.000 0.349 185 D C 0.193 176.533 176.300 0.066 0.000 1.540 185 D CA -0.191 53.840 54.000 0.052 0.000 0.778 185 D CB 0.386 41.214 40.800 0.046 0.000 1.213 185 D HN 0.278 nan 8.370 nan 0.000 0.451 186 S N -0.400 115.342 115.700 0.069 0.000 2.733 186 S HA 0.309 4.779 4.470 0.001 0.000 0.247 186 S C -0.423 174.258 174.600 0.135 0.000 1.043 186 S CA -0.398 57.853 58.200 0.085 0.000 1.066 186 S CB 0.907 64.123 63.200 0.027 0.000 1.045 186 S HN 0.299 nan 8.310 nan 0.000 0.586 187 F N 3.129 123.066 119.950 -0.021 0.000 2.581 187 F HA 0.453 4.981 4.527 0.001 0.000 0.311 187 F C -2.676 173.034 175.800 -0.150 0.000 1.113 187 F CA -1.841 56.147 58.000 -0.019 0.000 0.935 187 F CB 2.018 40.965 39.000 -0.089 0.000 1.232 187 F HN -0.197 nan 8.300 nan 0.000 0.445 188 P HA 0.187 nan 4.420 nan 0.000 0.225 188 P C -1.161 175.952 177.300 -0.311 0.000 1.768 188 P CA 0.531 63.181 63.100 -0.751 0.000 0.943 188 P CB -0.075 30.653 31.700 -1.621 0.000 1.936 189 L N 0.784 122.027 121.223 0.034 0.000 2.436 189 L HA 0.399 4.740 4.340 0.001 0.000 0.268 189 L C 0.337 177.232 176.870 0.040 0.000 0.974 189 L CA -0.950 53.938 54.840 0.081 0.000 0.826 189 L CB 3.041 45.220 42.059 0.200 0.000 1.291 189 L HN -0.125 nan 8.230 nan 0.000 0.406 190 K N 2.498 122.904 120.400 0.010 0.000 2.316 190 K HA 0.293 4.614 4.320 0.001 0.000 0.289 190 K C -0.696 175.929 176.600 0.041 0.000 1.070 190 K CA -0.403 55.895 56.287 0.018 0.000 0.928 190 K CB 1.317 33.821 32.500 0.007 0.000 1.039 190 K HN 0.229 nan 8.250 nan 0.000 0.480 191 V N 5.776 125.720 119.914 0.050 0.000 2.387 191 V HA 0.050 4.170 4.120 0.001 0.000 0.260 191 V C 1.108 177.248 176.094 0.076 0.000 1.054 191 V CA -0.223 62.117 62.300 0.066 0.000 0.967 191 V CB 0.576 32.437 31.823 0.063 0.000 1.036 191 V HN 0.666 nan 8.190 nan 0.000 0.481 192 R N 3.224 123.780 120.500 0.093 0.000 2.173 192 R HA 0.270 4.611 4.340 0.001 0.000 0.208 192 R C 0.879 177.268 176.300 0.148 0.000 1.035 192 R CA 0.586 56.750 56.100 0.106 0.000 1.004 192 R CB 0.243 30.605 30.300 0.103 0.000 0.917 192 R HN 0.732 nan 8.270 nan 0.000 0.462 193 G N 0.306 109.215 108.800 0.181 0.000 2.755 193 G HA2 0.503 4.463 3.960 0.001 0.000 0.297 193 G HA3 0.503 4.463 3.960 0.001 0.000 0.297 193 G C -1.417 173.617 174.900 0.222 0.000 1.441 193 G CA -0.523 44.709 45.100 0.221 0.000 0.964 193 G HN -0.092 nan 8.290 nan 0.000 0.540 194 I N 2.106 122.753 120.570 0.127 0.000 2.436 194 I HA 0.396 4.567 4.170 0.001 0.000 0.289 194 I C -0.748 175.378 176.117 0.014 0.000 1.010 194 I CA -0.797 60.602 61.300 0.164 0.000 1.098 194 I CB 1.736 39.812 38.000 0.128 0.000 1.266 194 I HN 0.479 nan 8.210 nan 0.000 0.434 195 H N 6.876 126.066 119.070 0.200 0.000 2.638 195 H HA 0.475 5.032 4.556 0.001 0.000 0.317 195 H C -0.687 174.714 175.328 0.121 0.000 1.006 195 H CA -0.570 55.592 56.048 0.190 0.000 1.222 195 H CB 2.292 32.128 29.762 0.123 0.000 1.419 195 H HN 0.359 nan 8.280 nan 0.000 0.489 196 L N 5.729 127.047 121.223 0.159 0.000 2.289 196 L HA 0.477 4.817 4.340 0.001 0.000 0.285 196 L C 0.506 177.389 176.870 0.022 0.000 1.049 196 L CA -0.663 54.186 54.840 0.015 0.000 0.804 196 L CB 1.135 43.108 42.059 -0.143 0.000 1.195 196 L HN 0.486 nan 8.230 nan 0.000 0.428 197 I N -0.095 120.397 120.570 -0.130 0.000 2.892 197 I HA 0.546 4.717 4.170 0.001 0.000 0.306 197 I C -0.066 175.957 176.117 -0.157 0.000 1.078 197 I CA -0.791 60.391 61.300 -0.198 0.000 1.032 197 I CB 2.001 39.595 38.000 -0.676 0.000 1.229 197 I HN 0.587 nan 8.210 nan 0.000 0.435 198 N N 1.538 120.226 118.700 -0.019 0.000 2.725 198 N HA -0.192 4.549 4.740 0.001 0.000 0.249 198 N C -0.819 174.684 175.510 -0.012 0.000 1.103 198 N CA 1.036 54.111 53.050 0.042 0.000 0.707 198 N CB -1.226 37.289 38.487 0.047 0.000 1.043 198 N HN 0.802 nan 8.380 nan 0.000 0.553 199 E N 1.218 121.387 120.200 -0.052 0.000 2.324 199 E HA 0.226 4.576 4.350 0.001 0.000 0.271 199 E C -1.786 174.814 176.600 0.000 0.000 1.028 199 E CA -0.926 55.406 56.400 -0.113 0.000 0.890 199 E CB 0.529 30.153 29.700 -0.127 0.000 1.004 199 E HN 0.249 nan 8.360 nan 0.000 0.431 200 P HA 0.040 nan 4.420 nan 0.000 0.279 200 P C 0.623 177.991 177.300 0.114 0.000 1.252 200 P CA -0.445 62.707 63.100 0.086 0.000 0.811 200 P CB 1.349 33.121 31.700 0.121 0.000 1.035 201 V N 2.500 122.476 119.914 0.103 0.000 2.324 201 V HA -0.267 3.853 4.120 0.001 0.000 0.250 201 V C 2.389 178.576 176.094 0.155 0.000 1.060 201 V CA 2.512 64.880 62.300 0.112 0.000 1.042 201 V CB -1.320 30.555 31.823 0.087 0.000 0.650 201 V HN 0.624 nan 8.190 nan 0.000 0.450 202 I N -2.878 117.779 120.570 0.146 0.000 2.850 202 I HA -0.199 3.971 4.170 0.001 0.000 0.266 202 I C 2.208 178.437 176.117 0.187 0.000 1.257 202 I CA 1.647 63.047 61.300 0.166 0.000 1.465 202 I CB -0.657 37.308 38.000 -0.058 0.000 1.091 202 I HN 0.247 nan 8.210 nan 0.000 0.467 203 F N 1.901 121.816 119.950 -0.057 0.000 2.558 203 F HA -0.072 4.455 4.527 0.001 0.000 0.298 203 F C 2.323 178.074 175.800 -0.082 0.000 1.119 203 F CA 1.218 59.040 58.000 -0.296 0.000 1.451 203 F CB -0.473 38.207 39.000 -0.534 0.000 1.091 203 F HN 0.181 nan 8.300 nan 0.000 0.563 204 H N 0.166 119.217 119.070 -0.032 0.000 2.353 204 H HA -0.165 4.392 4.556 0.001 0.000 0.298 204 H C 2.210 177.485 175.328 -0.089 0.000 1.103 204 H CA 1.962 57.990 56.048 -0.033 0.000 1.293 204 H CB -0.299 29.485 29.762 0.037 0.000 1.372 204 H HN 0.213 nan 8.280 nan 0.000 0.501 205 A N -0.161 122.619 122.820 -0.066 0.000 1.972 205 A HA -0.091 4.229 4.320 0.001 0.000 0.219 205 A C 2.632 180.090 177.584 -0.209 0.000 1.169 205 A CA 1.541 53.521 52.037 -0.094 0.000 0.635 205 A CB -0.706 18.350 19.000 0.093 0.000 0.810 205 A HN 0.349 nan 8.150 nan 0.000 0.446 206 V N -1.585 118.126 119.914 -0.338 0.000 2.323 206 V HA -0.174 3.946 4.120 0.001 0.000 0.244 206 V C 2.221 177.996 176.094 -0.531 0.000 1.041 206 V CA 1.869 63.919 62.300 -0.417 0.000 1.025 206 V CB -0.937 30.486 31.823 -0.666 0.000 0.656 206 V HN 0.606 nan 8.190 nan 0.000 0.451 207 F N 1.194 120.616 119.950 -0.881 0.000 2.171 207 F HA -0.067 4.461 4.527 0.001 0.000 0.300 207 F C 1.813 177.383 175.800 -0.383 0.000 1.090 207 F CA 0.603 58.258 58.000 -0.575 0.000 1.293 207 F CB -0.275 38.450 39.000 -0.460 0.000 1.013 207 F HN 0.061 nan 8.300 nan 0.000 0.486 211 K N 2.446 122.454 120.400 -0.653 0.000 2.077 211 K HA -0.215 4.105 4.320 0.001 0.000 0.213 211 K C -0.954 175.403 176.600 -0.405 0.000 1.051 211 K CA 2.631 58.580 56.287 -0.564 0.000 0.929 211 K CB -0.718 31.434 32.500 -0.580 0.000 0.715 211 K HN 0.195 nan 8.250 nan 0.000 0.451 212 P HA -0.135 nan 4.420 nan 0.000 0.221 212 P C 0.372 177.233 177.300 -0.732 0.000 1.145 212 P CA 1.150 63.853 63.100 -0.662 0.000 0.795 212 P CB 0.032 31.212 31.700 -0.868 0.000 0.775 213 F N -2.176 117.716 119.950 -0.097 0.000 2.727 213 F HA 0.189 4.717 4.527 0.001 0.000 0.302 213 F C 1.141 176.916 175.800 -0.043 0.000 1.097 213 F CA -0.278 57.689 58.000 -0.055 0.000 1.330 213 F CB -0.619 38.356 39.000 -0.041 0.000 1.084 213 F HN -0.218 nan 8.300 nan 0.000 0.578 214 L N 0.543 121.776 121.223 0.017 0.000 2.375 214 L HA 0.332 4.673 4.340 0.001 0.000 0.271 214 L C 0.928 177.803 176.870 0.009 0.000 1.107 214 L CA -0.780 54.072 54.840 0.020 0.000 0.806 214 L CB 0.923 42.971 42.059 -0.018 0.000 1.146 214 L HN 0.070 nan 8.230 nan 0.000 0.447 215 T N -2.508 112.061 114.554 0.026 0.000 2.828 215 T HA 0.112 4.463 4.350 0.001 0.000 0.290 215 T C 0.942 175.646 174.700 0.007 0.000 1.019 215 T CA -0.789 61.322 62.100 0.018 0.000 1.031 215 T CB 1.211 70.095 68.868 0.027 0.000 1.001 215 T HN 0.505 nan 8.240 nan 0.000 0.531 216 E N 0.602 120.804 120.200 0.003 0.000 2.110 216 E HA -0.142 4.209 4.350 0.001 0.000 0.193 216 E C 1.957 178.558 176.600 0.001 0.000 0.988 216 E CA 1.191 57.590 56.400 -0.002 0.000 0.804 216 E CB -0.273 29.426 29.700 -0.003 0.000 0.745 216 E HN 0.837 nan 8.360 nan 0.000 0.458 217 K N 0.482 120.887 120.400 0.008 0.000 2.097 217 K HA -0.121 4.199 4.320 0.001 0.000 0.206 217 K C 1.970 178.575 176.600 0.009 0.000 1.049 217 K CA 0.899 57.192 56.287 0.009 0.000 0.933 217 K CB 0.059 32.569 32.500 0.017 0.000 0.717 217 K HN -0.014 nan 8.250 nan 0.000 0.442 218 I N 1.742 122.321 120.570 0.016 0.000 2.286 218 I HA -0.181 3.990 4.170 0.001 0.000 0.245 218 I C 1.971 178.096 176.117 0.014 0.000 1.104 218 I CA 1.315 62.629 61.300 0.022 0.000 1.397 218 I CB -0.818 37.203 38.000 0.035 0.000 1.072 218 I HN 0.191 nan 8.210 nan 0.000 0.417 219 K N 0.814 121.224 120.400 0.016 0.000 2.103 219 K HA -0.197 4.124 4.320 0.001 0.000 0.207 219 K C 1.815 178.392 176.600 -0.040 0.000 1.048 219 K CA 1.348 57.649 56.287 0.024 0.000 0.930 219 K CB -0.138 32.377 32.500 0.025 0.000 0.716 219 K HN 0.387 nan 8.250 nan 0.000 0.444 220 E N 0.220 120.388 120.200 -0.053 0.000 2.338 220 E HA -0.118 4.233 4.350 0.001 0.000 0.197 220 E C 1.273 177.770 176.600 -0.172 0.000 1.007 220 E CA 0.660 57.004 56.400 -0.094 0.000 0.849 220 E CB 0.150 29.821 29.700 -0.048 0.000 0.774 220 E HN 0.178 nan 8.360 nan 0.000 0.506 221 R N 0.037 120.456 120.500 -0.134 0.000 2.432 221 R HA 0.264 4.605 4.340 0.001 0.000 0.260 221 R C -0.113 176.058 176.300 -0.214 0.000 0.935 221 R CA -0.115 55.904 56.100 -0.136 0.000 1.080 221 R CB 0.614 30.922 30.300 0.014 0.000 1.155 221 R HN 0.043 nan 8.270 nan 0.000 0.531 222 I N 1.413 121.818 120.570 -0.274 0.000 2.307 222 I HA 0.183 4.353 4.170 0.001 0.000 0.289 222 I C -0.144 175.716 176.117 -0.429 0.000 1.021 222 I CA -0.561 60.601 61.300 -0.229 0.000 1.224 222 I CB 0.786 38.728 38.000 -0.096 0.000 1.376 222 I HN 0.086 nan 8.210 nan 0.000 0.470 226 G N 1.033 109.941 108.800 0.180 0.000 2.645 226 G HA2 -0.373 3.588 3.960 0.001 0.000 0.239 226 G HA3 -0.373 3.588 3.960 0.001 0.000 0.239 226 G C 0.411 175.439 174.900 0.213 0.000 1.331 226 G CA 0.285 45.469 45.100 0.140 0.000 0.890 226 G HN 0.391 nan 8.290 nan 0.000 0.572 227 N N 0.327 119.128 118.700 0.169 0.000 2.331 227 N HA 0.005 4.745 4.740 0.001 0.000 0.180 227 N C 1.162 176.771 175.510 0.165 0.000 1.019 227 N CA 1.060 54.227 53.050 0.196 0.000 0.881 227 N CB 0.061 38.619 38.487 0.119 0.000 0.972 227 N HN 0.459 nan 8.380 nan 0.000 0.435 228 N N 0.358 119.119 118.700 0.102 0.000 3.301 228 N HA 0.021 4.762 4.740 0.001 0.000 0.289 228 N C -0.261 175.257 175.510 0.013 0.000 1.343 228 N CA -0.500 52.543 53.050 -0.012 0.000 1.136 228 N CB -0.167 38.320 38.487 -0.000 0.000 1.402 228 N HN 0.300 nan 8.380 nan 0.000 0.516 229 Y N -0.045 120.299 120.300 0.074 0.000 2.500 229 Y HA 0.363 4.914 4.550 0.001 0.000 0.270 229 Y C 1.906 177.826 175.900 0.034 0.000 1.134 229 Y CA 0.054 58.202 58.100 0.079 0.000 1.293 229 Y CB -0.045 38.420 38.460 0.008 0.000 1.063 229 Y HN 0.089 nan 8.280 nan 0.000 0.534 230 K N 1.071 121.153 120.400 -0.529 0.000 2.020 230 K HA -0.327 3.994 4.320 0.001 0.000 0.212 230 K C 2.352 178.936 176.600 -0.028 0.000 1.050 230 K CA 2.199 58.323 56.287 -0.272 0.000 0.929 230 K CB -0.246 32.058 32.500 -0.328 0.000 0.714 230 K HN 0.609 nan 8.250 nan 0.000 0.443 231 Q N 0.496 120.284 119.800 -0.020 0.000 2.050 231 Q HA -0.169 4.171 4.340 0.001 0.000 0.202 231 Q C 1.971 178.022 176.000 0.085 0.000 0.980 231 Q CA 2.443 58.260 55.803 0.024 0.000 0.840 231 Q CB -0.182 28.565 28.738 0.014 0.000 0.898 231 Q HN 0.467 nan 8.270 nan 0.000 0.424 232 S N 0.539 116.339 115.700 0.167 0.000 2.383 232 S HA -0.158 4.313 4.470 0.001 0.000 0.227 232 S C 1.977 176.780 174.600 0.339 0.000 1.026 232 S CA 1.067 59.446 58.200 0.298 0.000 0.981 232 S CB -0.529 62.952 63.200 0.468 0.000 0.818 232 S HN 0.390 nan 8.310 nan 0.000 0.472 233 L N 1.303 122.632 121.223 0.177 0.000 2.056 233 L HA 0.204 4.545 4.340 0.001 0.000 0.207 233 L C 2.314 179.278 176.870 0.156 0.000 1.078 233 L CA 1.404 56.284 54.840 0.067 0.000 0.749 233 L CB -0.594 41.455 42.059 -0.016 0.000 0.901 233 L HN 0.320 nan 8.230 nan 0.000 0.433 234 L N -0.935 120.358 121.223 0.116 0.000 2.131 234 L HA -0.228 4.113 4.340 0.001 0.000 0.210 234 L C 2.592 179.469 176.870 0.012 0.000 1.092 234 L CA 1.337 56.223 54.840 0.077 0.000 0.759 234 L CB -0.513 41.572 42.059 0.044 0.000 0.903 234 L HN 0.475 nan 8.230 nan 0.000 0.435 235 Q N -0.669 119.124 119.800 -0.012 0.000 2.170 235 Q HA -0.215 4.126 4.340 0.001 0.000 0.203 235 Q C 2.033 177.861 176.000 -0.286 0.000 0.976 235 Q CA 1.319 57.047 55.803 -0.125 0.000 0.858 235 Q CB 0.081 28.746 28.738 -0.122 0.000 0.907 235 Q HN 0.614 nan 8.270 nan 0.000 0.433 236 H N -1.748 117.141 119.070 -0.301 0.000 2.482 236 H HA 0.009 4.566 4.556 0.001 0.000 0.286 236 H C -0.058 174.676 175.328 -0.990 0.000 1.017 236 H CA 0.663 56.288 56.048 -0.705 0.000 1.322 236 H CB 0.418 29.531 29.762 -1.083 0.000 1.426 236 H HN 0.145 nan 8.280 nan 0.000 0.546 237 F N 1.908 121.842 119.950 -0.027 0.000 2.523 237 F HA 0.294 4.821 4.527 0.001 0.000 0.322 237 F C -2.296 173.480 175.800 -0.040 0.000 1.361 237 F CA -2.699 55.266 58.000 -0.059 0.000 1.151 237 F CB 0.941 39.874 39.000 -0.111 0.000 1.391 237 F HN -0.096 nan 8.300 nan 0.000 0.566 238 P HA 0.080 nan 4.420 nan 0.000 0.271 238 P C 0.074 177.408 177.300 0.058 0.000 1.216 238 P CA 0.235 63.357 63.100 0.037 0.000 0.776 238 P CB 0.905 32.599 31.700 -0.010 0.000 0.881 239 D N 0.835 121.263 120.400 0.047 0.000 2.955 239 D HA -0.200 4.441 4.640 0.001 0.000 0.226 239 D C 0.944 177.297 176.300 0.087 0.000 1.178 239 D CA 1.359 55.389 54.000 0.050 0.000 0.808 239 D CB -1.202 39.620 40.800 0.036 0.000 1.099 239 D HN 0.638 nan 8.370 nan 0.000 0.421 240 I N -4.244 116.393 120.570 0.113 0.000 4.338 240 I HA 0.183 4.353 4.170 0.001 0.000 0.329 240 I C 0.526 176.773 176.117 0.217 0.000 1.378 240 I CA -0.482 60.922 61.300 0.173 0.000 1.170 240 I CB 0.232 38.304 38.000 0.120 0.000 1.206 240 I HN -0.198 nan 8.210 nan 0.000 0.432 241 L N 3.619 124.885 121.223 0.072 0.000 2.453 241 L HA 0.457 4.798 4.340 0.001 0.000 0.261 241 L C -1.973 174.692 176.870 -0.342 0.000 1.179 241 L CA -1.708 53.118 54.840 -0.023 0.000 0.813 241 L CB 0.269 42.333 42.059 0.008 0.000 1.110 241 L HN -0.057 nan 8.230 nan 0.000 0.466 242 P HA 0.080 nan 4.420 nan 0.000 0.274 242 P C 0.758 177.734 177.300 -0.539 0.000 1.256 242 P CA -0.408 62.182 63.100 -0.850 0.000 0.795 242 P CB 0.911 32.364 31.700 -0.411 0.000 1.038 243 L N 0.153 121.059 121.223 -0.528 0.000 2.043 243 L HA -0.242 4.099 4.340 0.001 0.000 0.212 243 L C 2.393 179.088 176.870 -0.291 0.000 1.075 243 L CA 1.902 56.545 54.840 -0.328 0.000 0.752 243 L CB -0.937 40.969 42.059 -0.256 0.000 0.891 243 L HN 0.348 nan 8.230 nan 0.000 0.432 244 E N -0.910 119.043 120.200 -0.411 0.000 2.209 244 E HA -0.204 4.147 4.350 0.001 0.000 0.196 244 E C 0.917 177.216 176.600 -0.502 0.000 0.993 244 E CA 1.250 57.334 56.400 -0.526 0.000 0.819 244 E CB -0.077 29.128 29.700 -0.826 0.000 0.745 244 E HN 0.510 nan 8.360 nan 0.000 0.477 245 Y N -1.557 118.712 120.300 -0.051 0.000 2.636 245 Y HA 0.440 4.991 4.550 0.001 0.000 0.260 245 Y C 1.370 177.287 175.900 0.028 0.000 1.177 245 Y CA -0.006 58.123 58.100 0.048 0.000 1.209 245 Y CB 0.814 39.258 38.460 -0.027 0.000 1.166 245 Y HN 0.064 nan 8.280 nan 0.000 0.531 246 G N -0.967 107.856 108.800 0.040 0.000 2.201 246 G HA2 -0.189 3.771 3.960 0.001 0.000 0.212 246 G HA3 -0.189 3.771 3.960 0.001 0.000 0.212 246 G C 0.798 175.672 174.900 -0.044 0.000 0.994 246 G CA -0.308 44.794 45.100 0.004 0.000 0.644 246 G HN 0.727 nan 8.290 nan 0.000 0.508 247 G N -0.514 108.227 108.800 -0.099 0.000 2.653 247 G HA2 0.539 4.499 3.960 0.001 0.000 0.265 247 G HA3 0.539 4.499 3.960 0.001 0.000 0.265 247 G C 0.373 175.165 174.900 -0.180 0.000 1.237 247 G CA 0.549 45.552 45.100 -0.162 0.000 0.946 247 G HN 0.399 nan 8.290 nan 0.000 0.522 248 E N -1.361 118.737 120.200 -0.170 0.000 2.712 248 E HA 0.070 4.421 4.350 0.001 0.000 0.221 248 E C 0.944 177.486 176.600 -0.096 0.000 0.943 248 E CA 0.020 56.347 56.400 -0.121 0.000 1.259 248 E CB 1.051 30.712 29.700 -0.064 0.000 1.167 248 E HN 0.644 nan 8.360 nan 0.000 0.569 249 E N 0.026 120.159 120.200 -0.111 0.000 2.372 249 E HA 0.128 4.479 4.350 0.001 0.000 0.201 249 E C 0.092 176.766 176.600 0.124 0.000 0.938 249 E CA 0.357 56.785 56.400 0.048 0.000 0.944 249 E CB 0.667 30.479 29.700 0.188 0.000 0.937 249 E HN 0.083 nan 8.360 nan 0.000 0.495 250 F N -0.323 119.599 119.950 -0.048 0.000 2.685 250 F HA 0.590 5.117 4.527 0.001 0.000 0.315 250 F C -0.322 175.435 175.800 -0.071 0.000 1.126 250 F CA -1.538 56.429 58.000 -0.055 0.000 0.950 250 F CB 0.833 39.799 39.000 -0.058 0.000 1.360 250 F HN -0.209 nan 8.300 nan 0.000 0.469 254 D N 1.152 121.579 120.400 0.044 0.000 2.097 254 D HA -0.070 4.570 4.640 0.001 0.000 0.195 254 D C 2.047 178.360 176.300 0.022 0.000 0.989 254 D CA 2.012 56.040 54.000 0.047 0.000 0.827 254 D CB -0.199 40.656 40.800 0.092 0.000 0.966 254 D HN 0.581 nan 8.370 nan 0.000 0.456 255 I N -0.509 120.081 120.570 0.033 0.000 2.546 255 I HA -0.126 4.045 4.170 0.001 0.000 0.255 255 I C 2.754 178.857 176.117 -0.023 0.000 1.163 255 I CA 0.590 61.868 61.300 -0.036 0.000 1.457 255 I CB -0.642 37.312 38.000 -0.076 0.000 1.092 255 I HN 0.035 nan 8.210 nan 0.000 0.434 256 C N 1.938 121.225 119.300 -0.023 0.000 2.436 256 C HA -0.163 4.297 4.460 0.001 0.000 0.277 256 C C 2.817 177.836 174.990 0.049 0.000 1.241 256 C CA 1.508 60.523 59.018 -0.006 0.000 1.721 256 C CB -1.095 26.640 27.740 -0.009 0.000 2.043 256 C HN 0.610 nan 8.230 nan 0.000 0.472 257 Q N 0.291 120.114 119.800 0.037 0.000 2.084 257 Q HA -0.197 4.143 4.340 0.001 0.000 0.202 257 Q C 2.257 178.283 176.000 0.043 0.000 0.978 257 Q CA 2.195 58.022 55.803 0.040 0.000 0.844 257 Q CB -0.202 28.554 28.738 0.030 0.000 0.898 257 Q HN 0.765 nan 8.270 nan 0.000 0.426 258 E N -0.178 120.048 120.200 0.043 0.000 2.077 258 E HA -0.184 4.166 4.350 0.001 0.000 0.193 258 E C 1.602 178.265 176.600 0.105 0.000 0.989 258 E CA 0.798 57.225 56.400 0.045 0.000 0.800 258 E CB -0.186 29.521 29.700 0.012 0.000 0.746 258 E HN 0.474 nan 8.360 nan 0.000 0.452 259 W N 1.282 122.538 121.300 -0.074 0.000 2.418 259 W HA -0.127 4.533 4.660 0.001 0.000 0.292 259 W C 1.772 178.319 176.519 0.047 0.000 1.213 259 W CA 1.379 58.703 57.345 -0.036 0.000 1.283 259 W CB 0.072 29.419 29.460 -0.188 0.000 1.119 259 W HN 0.073 nan 8.180 nan 0.000 0.542 260 T N 1.250 115.838 114.554 0.056 0.000 2.746 260 T HA -0.215 4.135 4.350 0.001 0.000 0.267 260 T C 1.432 176.095 174.700 -0.062 0.000 1.039 260 T CA 1.626 63.725 62.100 -0.002 0.000 1.142 260 T CB -0.409 68.490 68.868 0.052 0.000 0.866 260 T HN 0.071 nan 8.240 nan 0.000 0.444 261 N N 0.791 119.474 118.700 -0.029 0.000 2.120 261 N HA -0.046 4.695 4.740 0.001 0.000 0.188 261 N C 1.498 176.970 175.510 -0.063 0.000 1.024 261 N CA 0.839 53.872 53.050 -0.030 0.000 0.852 261 N CB -0.533 37.955 38.487 0.003 0.000 1.003 261 N HN 0.349 nan 8.380 nan 0.000 0.424 262 F N 1.585 121.357 119.950 -0.297 0.000 2.146 262 F HA 0.109 4.637 4.527 0.001 0.000 0.298 262 F C 1.210 176.749 175.800 -0.435 0.000 1.096 262 F CA 0.354 58.109 58.000 -0.408 0.000 1.275 262 F CB -0.239 38.369 39.000 -0.653 0.000 1.008 262 F HN -0.148 nan 8.300 nan 0.000 0.480 266 S N 2.069 117.540 115.700 -0.381 0.000 2.634 266 S HA -0.033 4.437 4.470 0.001 0.000 0.221 266 S C 1.271 175.749 174.600 -0.204 0.000 0.952 266 S CA 0.282 58.281 58.200 -0.335 0.000 0.930 266 S CB 0.024 62.895 63.200 -0.549 0.000 0.780 266 S HN 0.374 nan 8.310 nan 0.000 0.498 267 E N 1.903 121.958 120.200 -0.241 0.000 2.171 267 E HA -0.235 4.116 4.350 0.001 0.000 0.197 267 E C 0.602 177.071 176.600 -0.218 0.000 0.997 267 E CA 1.466 57.658 56.400 -0.347 0.000 0.810 267 E CB -0.220 29.217 29.700 -0.438 0.000 0.738 267 E HN 0.315 nan 8.360 nan 0.000 0.467 268 D N -0.057 120.291 120.400 -0.086 0.000 2.213 268 D HA -0.109 4.531 4.640 0.001 0.000 0.205 268 D C 1.684 177.985 176.300 0.000 0.000 0.961 268 D CA 0.772 54.762 54.000 -0.017 0.000 0.853 268 D CB -0.337 40.470 40.800 0.011 0.000 0.967 268 D HN 0.286 nan 8.370 nan 0.000 0.496 269 Y N 1.911 122.168 120.300 -0.072 0.000 2.200 269 Y HA -0.113 4.437 4.550 0.001 0.000 0.290 269 Y C 2.119 178.006 175.900 -0.021 0.000 1.137 269 Y CA 1.180 59.256 58.100 -0.039 0.000 1.163 269 Y CB -0.491 37.937 38.460 -0.055 0.000 0.988 269 Y HN -0.143 nan 8.280 nan 0.000 0.518 270 L N -0.796 120.350 121.223 -0.129 0.000 2.127 270 L HA -0.243 4.097 4.340 0.001 0.000 0.211 270 L C 2.529 179.308 176.870 -0.151 0.000 1.089 270 L CA 1.511 56.252 54.840 -0.165 0.000 0.757 270 L CB -0.706 41.303 42.059 -0.085 0.000 0.899 270 L HN 0.145 nan 8.230 nan 0.000 0.434 271 S N -0.441 115.198 115.700 -0.101 0.000 2.368 271 S HA -0.162 4.308 4.470 0.001 0.000 0.224 271 S C 2.184 176.742 174.600 -0.070 0.000 1.029 271 S CA 1.469 59.657 58.200 -0.020 0.000 0.988 271 S CB -0.202 63.025 63.200 0.044 0.000 0.838 271 S HN 0.633 nan 8.310 nan 0.000 0.462 272 S N 2.063 117.680 115.700 -0.139 0.000 2.447 272 S HA -0.031 4.439 4.470 0.001 0.000 0.233 272 S C 1.438 175.933 174.600 -0.176 0.000 1.006 272 S CA 0.897 59.013 58.200 -0.140 0.000 0.957 272 S CB -0.747 62.377 63.200 -0.127 0.000 0.773 272 S HN 0.718 nan 8.310 nan 0.000 0.507 273 I N -1.254 119.165 120.570 -0.253 0.000 3.914 273 I HA 0.465 4.635 4.170 0.001 0.000 0.333 273 I C -0.042 176.045 176.117 -0.050 0.000 1.449 273 I CA -0.657 60.547 61.300 -0.161 0.000 1.135 273 I CB 0.400 38.271 38.000 -0.216 0.000 1.073 273 I HN -0.003 nan 8.210 nan 0.000 0.401 274 S N 1.497 117.171 115.700 -0.043 0.000 2.718 274 S HA 0.629 5.100 4.470 0.001 0.000 0.300 274 S C -0.247 174.355 174.600 0.002 0.000 1.117 274 S CA -0.612 57.590 58.200 0.003 0.000 1.002 274 S CB 1.582 64.794 63.200 0.021 0.000 1.092 274 S HN 0.621 nan 8.310 nan 0.000 0.542 275 E N 0.000 120.205 120.200 0.009 0.000 2.725 275 E HA 0.000 4.351 4.350 0.001 0.000 0.291 275 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 275 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440