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 3mg1_1_B DATA FIRST_RESID 3 DATA SEQUENCE FTIDSARGIF PNTLAADVVP ATIARFSQLN AEDQLALIWF AYLEMGKTLT DATA SEQUENCE IAAPGAASMQ LAENALKEIQ AMGPLQQTQA MCDLANRADT PLCRTYASWS DATA SEQUENCE PNIKLGFWYR LGELMEQGFV APIPAGYQLS ANANAVLATI QGLESGQQIT DATA SEQUENCE VLRNAVVDMG FTXXXXXXRI AEPVVPPQDT ASRTKVSIEG VTNATVLNYM DATA SEQUENCE DNLNANDFDT LIELFTSDGA LQPPFQRPIV GKENVLRFFR EECQNLKLIP DATA SEQUENCE ERGVTEPAED GFTQIKVTGK VQTPWFGGNV GMNIAWRFLL NPEGKIFFVA DATA SEQUENCE IDLLASPKEL 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.748 175.800 -0.086 0.000 0.967 3 F CA 0.000 57.830 58.000 -0.283 0.000 1.383 3 F CB 0.000 38.612 39.000 -0.646 0.000 1.145 4 T N 0.895 115.610 114.554 0.267 0.000 2.942 4 T HA 0.573 4.923 4.350 -0.000 0.000 0.289 4 T C 1.114 175.984 174.700 0.284 0.000 1.044 4 T CA -0.860 61.412 62.100 0.286 0.000 1.023 4 T CB 1.555 70.496 68.868 0.120 0.000 1.123 4 T HN 0.291 nan 8.240 nan 0.000 0.512 5 I N 0.951 121.612 120.570 0.151 0.000 2.163 5 I HA -0.136 4.034 4.170 -0.000 0.000 0.243 5 I C 1.985 177.974 176.117 -0.212 0.000 1.085 5 I CA 1.539 62.759 61.300 -0.133 0.000 1.347 5 I CB -1.136 36.792 38.000 -0.121 0.000 1.044 5 I HN 0.721 nan 8.210 nan 0.000 0.408 6 D N 0.372 120.718 120.400 -0.090 0.000 2.178 6 D HA -0.107 4.533 4.640 -0.000 0.000 0.202 6 D C 2.372 178.604 176.300 -0.112 0.000 0.974 6 D CA 1.519 55.459 54.000 -0.099 0.000 0.841 6 D CB 0.030 40.806 40.800 -0.040 0.000 0.953 6 D HN 0.393 nan 8.370 nan 0.000 0.478 7 S N 0.286 115.949 115.700 -0.061 0.000 2.414 7 S HA 0.027 4.497 4.470 -0.000 0.000 0.227 7 S C 2.126 176.685 174.600 -0.069 0.000 1.022 7 S CA 0.846 59.023 58.200 -0.038 0.000 0.958 7 S CB -0.087 63.115 63.200 0.005 0.000 0.797 7 S HN 0.164 nan 8.310 nan 0.000 0.493 8 A N 2.169 124.897 122.820 -0.153 0.000 2.125 8 A HA 0.033 4.353 4.320 -0.000 0.000 0.219 8 A C 2.260 179.532 177.584 -0.521 0.000 1.156 8 A CA 0.933 52.781 52.037 -0.315 0.000 0.671 8 A CB -0.634 18.058 19.000 -0.513 0.000 0.794 8 A HN 0.593 nan 8.150 nan 0.000 0.459 9 R N -0.787 119.401 120.500 -0.520 0.000 2.241 9 R HA -0.107 4.233 4.340 -0.000 0.000 0.224 9 R C 1.840 178.113 176.300 -0.045 0.000 1.101 9 R CA 0.855 56.794 56.100 -0.267 0.000 0.995 9 R CB -0.318 29.902 30.300 -0.133 0.000 0.870 9 R HN 0.502 nan 8.270 nan 0.000 0.463 10 G N 1.344 110.113 108.800 -0.052 0.000 3.042 10 G HA2 0.082 4.041 3.960 -0.000 0.000 0.212 10 G HA3 0.082 4.041 3.960 -0.000 0.000 0.212 10 G C 0.747 175.663 174.900 0.027 0.000 1.166 10 G CA -0.404 44.698 45.100 0.004 0.000 0.767 10 G HN 0.258 nan 8.290 nan 0.000 0.546 11 I N -3.104 117.493 120.570 0.045 0.000 2.754 11 I HA 0.435 4.605 4.170 -0.000 0.000 0.285 11 I C 0.054 176.250 176.117 0.131 0.000 1.166 11 I CA -0.643 60.660 61.300 0.006 0.000 1.417 11 I CB 0.048 38.058 38.000 0.017 0.000 1.382 11 I HN 0.084 nan 8.210 nan 0.000 0.588 12 F N 2.698 122.698 119.950 0.082 0.000 2.773 12 F HA -0.109 4.418 4.527 -0.000 0.000 0.251 12 F C -1.391 174.441 175.800 0.054 0.000 1.020 12 F CA 0.210 58.251 58.000 0.069 0.000 0.924 12 F CB -1.654 37.393 39.000 0.078 0.000 0.919 12 F HN 0.556 nan 8.300 nan 0.000 0.846 13 P HA -0.136 nan 4.420 nan 0.000 0.234 13 P C 1.136 178.496 177.300 0.099 0.000 1.167 13 P CA 1.447 64.608 63.100 0.102 0.000 0.763 13 P CB 0.101 31.835 31.700 0.057 0.000 0.835 14 N N -0.544 118.229 118.700 0.122 0.000 2.494 14 N HA -0.043 4.697 4.740 -0.000 0.000 0.182 14 N C 0.092 175.655 175.510 0.088 0.000 1.076 14 N CA 0.522 53.631 53.050 0.099 0.000 0.908 14 N CB -1.386 37.167 38.487 0.109 0.000 0.967 14 N HN -0.041 nan 8.380 nan 0.000 0.449 15 T N 2.449 117.066 114.554 0.105 0.000 2.784 15 T HA 0.120 4.470 4.350 -0.000 0.000 0.291 15 T C -0.018 174.712 174.700 0.050 0.000 0.942 15 T CA -0.344 61.797 62.100 0.068 0.000 1.161 15 T CB 0.716 69.625 68.868 0.068 0.000 0.885 15 T HN 0.095 nan 8.240 nan 0.000 0.534 16 L N 4.870 126.116 121.223 0.038 0.000 2.270 16 L HA 0.582 4.922 4.340 -0.000 0.000 0.286 16 L C 0.412 177.306 176.870 0.039 0.000 1.059 16 L CA -0.239 54.625 54.840 0.041 0.000 0.839 16 L CB -0.317 41.765 42.059 0.038 0.000 1.221 16 L HN 0.730 nan 8.230 nan 0.000 0.431 17 A N 4.133 126.985 122.820 0.053 0.000 2.332 17 A HA 0.658 4.977 4.320 -0.000 0.000 0.258 17 A C 0.597 178.269 177.584 0.147 0.000 1.087 17 A CA -0.009 52.072 52.037 0.074 0.000 0.802 17 A CB 0.462 19.507 19.000 0.075 0.000 1.042 17 A HN 0.962 nan 8.150 nan 0.000 0.489 18 A N 1.647 124.602 122.820 0.225 0.000 3.063 18 A HA 0.330 4.650 4.320 -0.000 0.000 0.263 18 A C 0.708 178.411 177.584 0.197 0.000 1.736 18 A CA 0.327 52.489 52.037 0.209 0.000 1.408 18 A CB -0.860 18.264 19.000 0.206 0.000 1.108 18 A HN 0.795 nan 8.150 nan 0.000 0.621 19 D N 0.439 120.924 120.400 0.141 0.000 2.378 19 D HA -0.130 4.510 4.640 -0.000 0.000 0.227 19 D C 1.173 177.407 176.300 -0.110 0.000 1.012 19 D CA 0.775 54.788 54.000 0.021 0.000 0.905 19 D CB -0.392 40.455 40.800 0.079 0.000 0.895 19 D HN 0.233 nan 8.370 nan 0.000 0.532 20 V N 0.027 119.895 119.914 -0.076 0.000 2.594 20 V HA -0.224 3.896 4.120 -0.000 0.000 0.253 20 V C 2.158 178.149 176.094 -0.171 0.000 1.069 20 V CA 1.181 63.426 62.300 -0.091 0.000 1.082 20 V CB -0.161 31.633 31.823 -0.048 0.000 0.680 20 V HN 0.175 nan 8.190 nan 0.000 0.469 21 V N 1.647 121.382 119.914 -0.299 0.000 2.237 21 V HA -0.102 4.018 4.120 -0.000 0.000 0.245 21 V C 0.255 176.084 176.094 -0.442 0.000 1.046 21 V CA 2.644 64.695 62.300 -0.417 0.000 1.007 21 V CB -1.910 29.567 31.823 -0.577 0.000 0.638 21 V HN 0.551 nan 8.190 nan 0.000 0.445 22 P HA -0.101 nan 4.420 nan 0.000 0.221 22 P C 1.556 178.753 177.300 -0.172 0.000 1.150 22 P CA 1.937 64.831 63.100 -0.344 0.000 0.800 22 P CB -0.063 31.449 31.700 -0.313 0.000 0.787 23 A N 0.170 122.899 122.820 -0.152 0.000 1.877 23 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 23 A C 2.324 179.875 177.584 -0.054 0.000 1.186 23 A CA 2.484 54.475 52.037 -0.077 0.000 0.620 23 A CB -1.906 17.058 19.000 -0.060 0.000 0.822 23 A HN 0.182 nan 8.150 nan 0.000 0.443 24 T N 0.301 114.810 114.554 -0.074 0.000 2.777 24 T HA -0.055 4.295 4.350 -0.000 0.000 0.266 24 T C 1.773 176.474 174.700 0.001 0.000 1.040 24 T CA 1.459 63.537 62.100 -0.036 0.000 1.141 24 T CB -0.417 68.414 68.868 -0.061 0.000 0.868 24 T HN 0.429 nan 8.240 nan 0.000 0.444 25 I N 1.540 122.083 120.570 -0.045 0.000 2.286 25 I HA -0.173 3.997 4.170 -0.000 0.000 0.248 25 I C 2.895 179.068 176.117 0.092 0.000 1.115 25 I CA 1.060 62.365 61.300 0.008 0.000 1.392 25 I CB -0.474 37.491 38.000 -0.057 0.000 1.065 25 I HN 0.183 nan 8.210 nan 0.000 0.418 26 A N 0.976 123.815 122.820 0.032 0.000 1.902 26 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 26 A C 2.409 180.022 177.584 0.047 0.000 1.181 26 A CA 1.510 53.568 52.037 0.035 0.000 0.623 26 A CB -0.518 18.485 19.000 0.005 0.000 0.818 26 A HN 0.319 nan 8.150 nan 0.000 0.443 27 R N -1.886 118.645 120.500 0.052 0.000 2.075 27 R HA -0.073 4.267 4.340 -0.000 0.000 0.232 27 R C 2.018 178.360 176.300 0.069 0.000 1.126 27 R CA 1.497 57.625 56.100 0.047 0.000 0.963 27 R CB -0.554 29.772 30.300 0.043 0.000 0.858 27 R HN 0.588 nan 8.270 nan 0.000 0.435 28 F N 1.646 121.577 119.950 -0.032 0.000 2.126 28 F HA -0.222 4.304 4.527 -0.000 0.000 0.299 28 F C 2.026 177.807 175.800 -0.031 0.000 1.096 28 F CA 1.627 59.606 58.000 -0.034 0.000 1.255 28 F CB -0.163 38.810 39.000 -0.044 0.000 0.997 28 F HN -0.134 nan 8.300 nan 0.000 0.479 29 S N 0.032 115.759 115.700 0.044 0.000 2.474 29 S HA -0.163 4.307 4.470 -0.000 0.000 0.235 29 S C 1.714 176.241 174.600 -0.122 0.000 0.997 29 S CA 0.839 59.008 58.200 -0.052 0.000 0.949 29 S CB -0.290 62.948 63.200 0.064 0.000 0.766 29 S HN 0.498 nan 8.310 nan 0.000 0.517 30 Q N 0.568 120.307 119.800 -0.103 0.000 2.378 30 Q HA 0.173 4.513 4.340 -0.000 0.000 0.205 30 Q C 0.630 176.554 176.000 -0.127 0.000 0.954 30 Q CA 0.301 56.051 55.803 -0.087 0.000 0.901 30 Q CB -0.378 28.331 28.738 -0.050 0.000 0.981 30 Q HN 0.513 nan 8.270 nan 0.000 0.483 31 L N 1.802 122.895 121.223 -0.216 0.000 2.464 31 L HA 0.076 4.416 4.340 -0.000 0.000 0.264 31 L C 0.786 177.542 176.870 -0.190 0.000 1.199 31 L CA -0.628 54.086 54.840 -0.210 0.000 0.818 31 L CB 0.009 41.887 42.059 -0.302 0.000 1.102 31 L HN 0.015 nan 8.230 nan 0.000 0.473 32 N N 0.763 119.390 118.700 -0.122 0.000 2.407 32 N HA -0.013 4.726 4.740 -0.000 0.000 0.250 32 N C 0.686 176.119 175.510 -0.128 0.000 1.236 32 N CA 0.819 53.815 53.050 -0.091 0.000 0.879 32 N CB 1.326 39.790 38.487 -0.038 0.000 1.088 32 N HN 0.680 nan 8.380 nan 0.000 0.450 33 A N 2.985 125.740 122.820 -0.107 0.000 1.908 33 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 33 A C 1.888 179.399 177.584 -0.121 0.000 1.181 33 A CA 1.907 53.873 52.037 -0.119 0.000 0.627 33 A CB -0.807 18.150 19.000 -0.073 0.000 0.818 33 A HN 0.840 nan 8.150 nan 0.000 0.445 34 E N 0.250 120.395 120.200 -0.091 0.000 2.153 34 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 34 E C 1.391 177.874 176.600 -0.195 0.000 0.988 34 E CA 1.508 57.827 56.400 -0.135 0.000 0.811 34 E CB -0.302 29.358 29.700 -0.065 0.000 0.746 34 E HN 0.521 nan 8.360 nan 0.000 0.466 35 D N -0.171 120.182 120.400 -0.078 0.000 2.117 35 D HA -0.118 4.522 4.640 -0.000 0.000 0.198 35 D C 1.839 178.053 176.300 -0.142 0.000 0.982 35 D CA 0.905 54.877 54.000 -0.046 0.000 0.828 35 D CB -0.083 40.713 40.800 -0.006 0.000 0.967 35 D HN 0.305 nan 8.370 nan 0.000 0.464 36 Q N -0.230 119.438 119.800 -0.221 0.000 2.061 36 Q HA -0.125 4.215 4.340 -0.000 0.000 0.204 36 Q C 2.458 178.427 176.000 -0.052 0.000 0.984 36 Q CA 0.886 56.536 55.803 -0.255 0.000 0.846 36 Q CB -0.117 28.342 28.738 -0.464 0.000 0.902 36 Q HN 0.341 nan 8.270 nan 0.000 0.421 37 L N -0.054 121.080 121.223 -0.148 0.000 2.046 37 L HA -0.172 4.167 4.340 -0.000 0.000 0.208 37 L C 2.536 179.274 176.870 -0.221 0.000 1.077 37 L CA 0.986 55.721 54.840 -0.175 0.000 0.747 37 L CB -0.623 41.328 42.059 -0.179 0.000 0.896 37 L HN 0.208 nan 8.230 nan 0.000 0.432 38 A N 0.099 122.689 122.820 -0.383 0.000 1.898 38 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 38 A C 2.310 179.495 177.584 -0.665 0.000 1.181 38 A CA 1.536 53.192 52.037 -0.635 0.000 0.620 38 A CB -0.731 17.714 19.000 -0.926 0.000 0.819 38 A HN 0.402 nan 8.150 nan 0.000 0.442 39 L N -0.342 120.686 121.223 -0.324 0.000 2.012 39 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 39 L C 2.346 179.218 176.870 0.004 0.000 1.073 39 L CA 1.840 56.621 54.840 -0.099 0.000 0.748 39 L CB -0.262 41.854 42.059 0.096 0.000 0.891 39 L HN 0.441 nan 8.230 nan 0.000 0.431 40 I N -1.129 119.451 120.570 0.016 0.000 2.252 40 I HA -0.335 3.834 4.170 -0.000 0.000 0.245 40 I C 2.378 178.537 176.117 0.070 0.000 1.102 40 I CA 1.585 62.884 61.300 -0.001 0.000 1.385 40 I CB -0.631 37.307 38.000 -0.104 0.000 1.064 40 I HN 0.626 nan 8.210 nan 0.000 0.414 41 W N 2.089 123.315 121.300 -0.124 0.000 2.335 41 W HA -0.293 4.367 4.660 -0.000 0.000 0.311 41 W C 2.229 178.918 176.519 0.283 0.000 1.213 41 W CA 1.628 58.977 57.345 0.006 0.000 1.274 41 W CB -0.366 29.041 29.460 -0.089 0.000 1.148 41 W HN 0.088 nan 8.180 nan 0.000 0.498 42 F N 1.097 121.117 119.950 0.117 0.000 2.102 42 F HA -0.128 4.399 4.527 -0.000 0.000 0.298 42 F C 2.842 178.612 175.800 -0.049 0.000 1.105 42 F CA 1.468 59.474 58.000 0.011 0.000 1.239 42 F CB -1.842 37.223 39.000 0.107 0.000 0.991 42 F HN -0.068 nan 8.300 nan 0.000 0.474 43 A N -0.601 122.333 122.820 0.191 0.000 1.902 43 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 43 A C 2.190 179.798 177.584 0.039 0.000 1.181 43 A CA 1.563 53.652 52.037 0.086 0.000 0.623 43 A CB -1.616 17.416 19.000 0.054 0.000 0.818 43 A HN 0.473 nan 8.150 nan 0.000 0.443 44 Y N 0.147 120.383 120.300 -0.106 0.000 2.097 44 Y HA -0.193 4.357 4.550 -0.000 0.000 0.282 44 Y C 2.001 177.768 175.900 -0.223 0.000 1.152 44 Y CA 1.959 59.968 58.100 -0.152 0.000 1.136 44 Y CB -0.364 37.991 38.460 -0.176 0.000 0.975 44 Y HN 0.207 nan 8.280 nan 0.000 0.498 45 L N 0.145 121.160 121.223 -0.348 0.000 2.017 45 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 45 L C 2.449 179.141 176.870 -0.296 0.000 1.073 45 L CA 1.731 56.284 54.840 -0.478 0.000 0.745 45 L CB -0.414 41.365 42.059 -0.467 0.000 0.894 45 L HN 0.351 nan 8.230 nan 0.000 0.432 46 E N -0.604 119.491 120.200 -0.175 0.000 2.152 46 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 46 E C 2.154 178.685 176.600 -0.115 0.000 0.983 46 E CA 1.073 57.400 56.400 -0.121 0.000 0.818 46 E CB -0.170 29.488 29.700 -0.071 0.000 0.758 46 E HN 0.549 nan 8.360 nan 0.000 0.467 47 M N 0.192 119.721 119.600 -0.117 0.000 2.229 47 M HA -0.048 4.432 4.480 -0.000 0.000 0.264 47 M C 2.178 178.414 176.300 -0.105 0.000 1.063 47 M CA 1.498 56.743 55.300 -0.092 0.000 1.114 47 M CB -0.332 32.230 32.600 -0.064 0.000 1.387 47 M HN 0.096 nan 8.290 nan 0.000 0.420 48 G N 0.070 108.750 108.800 -0.201 0.000 2.559 48 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.216 48 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.216 48 G C 1.498 176.317 174.900 -0.134 0.000 1.126 48 G CA 0.411 45.385 45.100 -0.210 0.000 0.778 48 G HN 0.411 nan 8.290 nan 0.000 0.543 49 K N -0.133 120.196 120.400 -0.117 0.000 2.365 49 K HA -0.008 4.312 4.320 -0.000 0.000 0.199 49 K C 2.226 178.798 176.600 -0.047 0.000 1.045 49 K CA 1.468 57.707 56.287 -0.080 0.000 0.962 49 K CB 0.182 32.637 32.500 -0.076 0.000 0.759 49 K HN 0.480 nan 8.250 nan 0.000 0.469 50 T N -3.173 111.359 114.554 -0.037 0.000 2.993 50 T HA 0.271 4.621 4.350 -0.000 0.000 0.260 50 T C 0.288 174.997 174.700 0.014 0.000 0.939 50 T CA -0.440 61.652 62.100 -0.013 0.000 0.886 50 T CB 0.280 69.137 68.868 -0.019 0.000 1.209 50 T HN -0.128 nan 8.240 nan 0.000 0.518 51 L N 2.917 124.158 121.223 0.030 0.000 2.381 51 L HA 0.620 4.960 4.340 -0.000 0.000 0.274 51 L C -0.375 176.588 176.870 0.154 0.000 0.988 51 L CA -0.974 53.935 54.840 0.116 0.000 0.824 51 L CB 2.327 44.460 42.059 0.125 0.000 1.263 51 L HN 0.206 nan 8.230 nan 0.000 0.410 52 T N 0.740 115.397 114.554 0.172 0.000 2.767 52 T HA 0.552 4.902 4.350 -0.000 0.000 0.284 52 T C 0.043 174.822 174.700 0.131 0.000 0.973 52 T CA -0.779 61.398 62.100 0.129 0.000 0.996 52 T CB 0.987 69.906 68.868 0.084 0.000 0.927 52 T HN 0.206 nan 8.240 nan 0.000 0.456 53 I N 2.741 123.370 120.570 0.098 0.000 2.556 53 I HA 0.331 4.501 4.170 -0.000 0.000 0.284 53 I C 1.273 177.442 176.117 0.086 0.000 1.114 53 I CA -0.655 60.621 61.300 -0.039 0.000 1.418 53 I CB -0.265 37.868 38.000 0.223 0.000 1.394 53 I HN 0.916 nan 8.210 nan 0.000 0.552 54 A N 5.420 128.219 122.820 -0.035 0.000 2.483 54 A HA 0.470 4.790 4.320 -0.000 0.000 0.238 54 A C 0.667 178.184 177.584 -0.111 0.000 1.070 54 A CA -0.224 51.773 52.037 -0.066 0.000 0.770 54 A CB 0.134 19.017 19.000 -0.194 0.000 1.008 54 A HN 0.936 nan 8.150 nan 0.000 0.497 55 A N 3.216 125.928 122.820 -0.180 0.000 2.462 55 A HA 0.527 4.847 4.320 -0.000 0.000 0.243 55 A C -2.058 175.241 177.584 -0.474 0.000 1.076 55 A CA -0.993 50.825 52.037 -0.366 0.000 0.773 55 A CB -0.757 18.146 19.000 -0.161 0.000 1.010 55 A HN 0.675 nan 8.150 nan 0.000 0.493 56 P HA 0.206 nan 4.420 nan 0.000 0.267 56 P C 0.633 177.761 177.300 -0.287 0.000 1.200 56 P CA 0.438 63.322 63.100 -0.359 0.000 0.772 56 P CB 0.459 32.060 31.700 -0.164 0.000 0.855 57 G N 1.278 109.910 108.800 -0.280 0.000 2.594 57 G HA2 0.270 4.230 3.960 -0.000 0.000 0.243 57 G HA3 0.270 4.230 3.960 -0.000 0.000 0.243 57 G C 1.190 176.008 174.900 -0.136 0.000 1.229 57 G CA 0.083 45.061 45.100 -0.203 0.000 0.843 57 G HN 0.523 nan 8.290 nan 0.000 0.578 58 A N 1.554 124.310 122.820 -0.108 0.000 1.908 58 A HA 0.065 4.384 4.320 -0.000 0.000 0.218 58 A C 2.781 180.319 177.584 -0.076 0.000 1.181 58 A CA 2.648 54.638 52.037 -0.077 0.000 0.627 58 A CB -0.827 18.136 19.000 -0.062 0.000 0.818 58 A HN 1.348 nan 8.150 nan 0.000 0.445 59 A N -0.832 121.938 122.820 -0.083 0.000 1.902 59 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 59 A C 2.500 180.023 177.584 -0.102 0.000 1.181 59 A CA 2.238 54.227 52.037 -0.080 0.000 0.623 59 A CB -1.000 17.955 19.000 -0.074 0.000 0.818 59 A HN 0.638 nan 8.150 nan 0.000 0.443 60 S N -0.764 114.865 115.700 -0.118 0.000 2.356 60 S HA -0.190 4.280 4.470 -0.000 0.000 0.223 60 S C 2.133 176.639 174.600 -0.156 0.000 1.032 60 S CA 1.844 59.955 58.200 -0.148 0.000 1.005 60 S CB -0.451 62.679 63.200 -0.116 0.000 0.867 60 S HN 0.530 nan 8.310 nan 0.000 0.449 61 M N 0.524 120.062 119.600 -0.104 0.000 2.159 61 M HA -0.137 4.343 4.480 -0.000 0.000 0.263 61 M C 2.477 178.735 176.300 -0.070 0.000 1.063 61 M CA 1.854 57.111 55.300 -0.071 0.000 1.110 61 M CB -0.419 32.157 32.600 -0.039 0.000 1.374 61 M HN 0.382 nan 8.290 nan 0.000 0.411 62 Q N 0.997 120.755 119.800 -0.071 0.000 2.124 62 Q HA -0.084 4.255 4.340 -0.000 0.000 0.202 62 Q C 1.687 177.646 176.000 -0.067 0.000 0.977 62 Q CA 1.635 57.407 55.803 -0.052 0.000 0.850 62 Q CB -0.403 28.309 28.738 -0.043 0.000 0.901 62 Q HN 0.545 nan 8.270 nan 0.000 0.429 63 L N -0.535 120.611 121.223 -0.128 0.000 2.201 63 L HA -0.030 4.309 4.340 -0.000 0.000 0.212 63 L C 1.965 178.693 176.870 -0.237 0.000 1.105 63 L CA 0.969 55.705 54.840 -0.173 0.000 0.775 63 L CB -0.379 41.526 42.059 -0.256 0.000 0.913 63 L HN 0.265 nan 8.230 nan 0.000 0.440 64 A N -1.178 121.464 122.820 -0.297 0.000 2.308 64 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 64 A C 2.100 179.731 177.584 0.079 0.000 1.216 64 A CA 0.121 52.001 52.037 -0.262 0.000 0.864 64 A CB -0.154 18.626 19.000 -0.366 0.000 0.902 64 A HN 0.371 nan 8.150 nan 0.000 0.499 65 E N 0.827 121.050 120.200 0.039 0.000 2.058 65 E HA -0.223 4.126 4.350 -0.000 0.000 0.194 65 E C 1.718 178.381 176.600 0.105 0.000 0.997 65 E CA 1.460 57.900 56.400 0.066 0.000 0.801 65 E CB -0.254 29.464 29.700 0.030 0.000 0.746 65 E HN 0.750 nan 8.360 nan 0.000 0.450 66 N N -0.309 118.461 118.700 0.117 0.000 2.069 66 N HA -0.199 4.541 4.740 -0.000 0.000 0.191 66 N C 1.892 177.498 175.510 0.160 0.000 1.031 66 N CA 1.032 54.154 53.050 0.120 0.000 0.852 66 N CB -0.135 38.421 38.487 0.115 0.000 1.018 66 N HN 0.189 nan 8.380 nan 0.000 0.423 67 A N 1.345 124.320 122.820 0.257 0.000 1.902 67 A HA -0.079 4.240 4.320 -0.000 0.000 0.217 67 A C 2.214 179.992 177.584 0.324 0.000 1.181 67 A CA 0.936 53.158 52.037 0.308 0.000 0.623 67 A CB -0.662 18.616 19.000 0.463 0.000 0.818 67 A HN 0.190 nan 8.150 nan 0.000 0.443 68 L N -0.738 120.677 121.223 0.320 0.000 2.083 68 L HA -0.197 4.142 4.340 -0.000 0.000 0.209 68 L C 2.587 179.506 176.870 0.082 0.000 1.083 68 L CA 1.629 56.566 54.840 0.161 0.000 0.752 68 L CB -0.359 41.750 42.059 0.084 0.000 0.899 68 L HN 0.354 nan 8.230 nan 0.000 0.433 69 K N -0.111 120.339 120.400 0.083 0.000 2.057 69 K HA -0.177 4.143 4.320 -0.000 0.000 0.206 69 K C 1.983 178.609 176.600 0.044 0.000 1.050 69 K CA 1.338 57.653 56.287 0.047 0.000 0.935 69 K CB -0.089 32.436 32.500 0.042 0.000 0.715 69 K HN 0.368 nan 8.250 nan 0.000 0.439 70 E N 0.807 121.045 120.200 0.064 0.000 2.058 70 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 70 E C 2.056 178.681 176.600 0.042 0.000 0.997 70 E CA 1.146 57.576 56.400 0.050 0.000 0.801 70 E CB -0.154 29.581 29.700 0.059 0.000 0.746 70 E HN 0.277 nan 8.360 nan 0.000 0.450 71 I N 1.131 121.735 120.570 0.056 0.000 2.226 71 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 71 I C 2.412 178.536 176.117 0.011 0.000 1.100 71 I CA 1.252 62.571 61.300 0.032 0.000 1.374 71 I CB -0.229 37.786 38.000 0.026 0.000 1.057 71 I HN 0.111 nan 8.210 nan 0.000 0.413 72 Q N 0.377 120.183 119.800 0.010 0.000 2.224 72 Q HA -0.124 4.216 4.340 -0.000 0.000 0.203 72 Q C 2.247 178.249 176.000 0.004 0.000 0.970 72 Q CA 1.406 57.212 55.803 0.006 0.000 0.865 72 Q CB -0.164 28.573 28.738 -0.001 0.000 0.922 72 Q HN 0.573 nan 8.270 nan 0.000 0.445 73 A N -0.052 122.771 122.820 0.006 0.000 2.123 73 A HA 0.062 4.382 4.320 -0.000 0.000 0.214 73 A C 0.853 178.439 177.584 0.004 0.000 1.152 73 A CA 0.132 52.171 52.037 0.002 0.000 0.728 73 A CB -0.037 18.965 19.000 0.004 0.000 0.814 73 A HN 0.211 nan 8.150 nan 0.000 0.464 74 M N -0.279 119.325 119.600 0.006 0.000 2.228 74 M HA 0.399 4.879 4.480 -0.000 0.000 0.326 74 M C 1.081 177.384 176.300 0.004 0.000 1.122 74 M CA 0.186 55.489 55.300 0.004 0.000 1.161 74 M CB 0.638 33.240 32.600 0.004 0.000 1.437 74 M HN 0.265 nan 8.290 nan 0.000 0.465 75 G N 0.987 109.788 108.800 0.002 0.000 2.634 75 G HA2 0.250 4.210 3.960 -0.000 0.000 0.255 75 G HA3 0.250 4.210 3.960 -0.000 0.000 0.255 75 G C -2.208 172.692 174.900 0.000 0.000 1.205 75 G CA -1.208 43.893 45.100 0.003 0.000 0.884 75 G HN 0.470 nan 8.290 nan 0.000 0.549 76 P HA -0.093 nan 4.420 nan 0.000 0.215 76 P C 2.130 179.422 177.300 -0.013 0.000 1.153 76 P CA 0.851 63.947 63.100 -0.007 0.000 0.853 76 P CB 0.107 31.802 31.700 -0.008 0.000 0.788 77 L N -1.404 119.813 121.223 -0.010 0.000 2.083 77 L HA -0.219 4.121 4.340 -0.000 0.000 0.209 77 L C 2.457 179.321 176.870 -0.011 0.000 1.083 77 L CA 1.511 56.344 54.840 -0.011 0.000 0.752 77 L CB -0.973 41.081 42.059 -0.008 0.000 0.899 77 L HN -0.062 nan 8.230 nan 0.000 0.433 78 Q N -0.363 119.432 119.800 -0.008 0.000 2.172 78 Q HA -0.164 4.175 4.340 -0.000 0.000 0.200 78 Q C 2.198 178.194 176.000 -0.006 0.000 0.964 78 Q CA 1.181 56.979 55.803 -0.007 0.000 0.855 78 Q CB -0.185 28.550 28.738 -0.005 0.000 0.918 78 Q HN 0.483 nan 8.270 nan 0.000 0.444 79 Q N -0.635 119.160 119.800 -0.007 0.000 2.050 79 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 79 Q C 1.946 177.942 176.000 -0.007 0.000 0.980 79 Q CA 1.721 57.520 55.803 -0.007 0.000 0.840 79 Q CB -0.117 28.613 28.738 -0.013 0.000 0.898 79 Q HN 0.361 nan 8.270 nan 0.000 0.424 80 T N 0.730 115.274 114.554 -0.017 0.000 2.746 80 T HA -0.210 4.139 4.350 -0.000 0.000 0.267 80 T C 1.756 176.451 174.700 -0.008 0.000 1.039 80 T CA 1.535 63.623 62.100 -0.021 0.000 1.142 80 T CB -0.194 68.652 68.868 -0.037 0.000 0.866 80 T HN 0.177 nan 8.240 nan 0.000 0.444 81 Q N 1.379 121.174 119.800 -0.009 0.000 2.084 81 Q HA 0.049 4.389 4.340 -0.000 0.000 0.202 81 Q C 2.301 178.301 176.000 -0.001 0.000 0.978 81 Q CA 1.822 57.620 55.803 -0.008 0.000 0.844 81 Q CB -0.760 27.970 28.738 -0.013 0.000 0.898 81 Q HN 0.501 nan 8.270 nan 0.000 0.426 82 A N 0.035 122.857 122.820 0.004 0.000 1.902 82 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 82 A C 2.122 179.728 177.584 0.037 0.000 1.181 82 A CA 1.834 53.876 52.037 0.009 0.000 0.623 82 A CB -0.569 18.439 19.000 0.013 0.000 0.818 82 A HN 0.516 nan 8.150 nan 0.000 0.443 83 M N -1.251 118.393 119.600 0.074 0.000 2.175 83 M HA -0.156 4.324 4.480 -0.000 0.000 0.264 83 M C 2.344 178.732 176.300 0.146 0.000 1.063 83 M CA 1.187 56.604 55.300 0.195 0.000 1.119 83 M CB -0.621 32.128 32.600 0.249 0.000 1.377 83 M HN 0.535 nan 8.290 nan 0.000 0.415 84 C N 0.701 120.035 119.300 0.055 0.000 2.425 84 C HA -0.140 4.320 4.460 -0.000 0.000 0.277 84 C C 2.237 177.233 174.990 0.010 0.000 1.280 84 C CA 0.782 59.809 59.018 0.015 0.000 1.744 84 C CB -1.022 26.712 27.740 -0.011 0.000 1.989 84 C HN 0.536 nan 8.230 nan 0.000 0.491 85 D N 0.935 121.338 120.400 0.004 0.000 2.104 85 D HA -0.112 4.528 4.640 -0.000 0.000 0.194 85 D C 2.053 178.345 176.300 -0.013 0.000 0.994 85 D CA 1.156 55.146 54.000 -0.016 0.000 0.830 85 D CB -0.484 40.295 40.800 -0.034 0.000 0.959 85 D HN 0.436 nan 8.370 nan 0.000 0.452 86 L N 0.626 121.843 121.223 -0.010 0.000 2.017 86 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 86 L C 2.553 179.426 176.870 0.004 0.000 1.073 86 L CA 1.326 56.132 54.840 -0.057 0.000 0.745 86 L CB -0.417 41.603 42.059 -0.064 0.000 0.894 86 L HN -0.019 nan 8.230 nan 0.000 0.432 87 A N -0.245 122.602 122.820 0.046 0.000 1.933 87 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 87 A C 1.957 179.543 177.584 0.004 0.000 1.175 87 A CA 1.666 53.716 52.037 0.022 0.000 0.628 87 A CB -0.490 18.502 19.000 -0.014 0.000 0.814 87 A HN 0.438 nan 8.150 nan 0.000 0.444 88 N N -0.471 118.229 118.700 0.000 0.000 2.515 88 N HA -0.030 4.710 4.740 -0.000 0.000 0.185 88 N C -0.200 175.332 175.510 0.038 0.000 1.109 88 N CA 0.503 53.554 53.050 0.001 0.000 0.903 88 N CB -0.177 38.305 38.487 -0.008 0.000 0.969 88 N HN 0.458 nan 8.380 nan 0.000 0.450 89 R N -0.589 119.946 120.500 0.058 0.000 3.422 89 R HA -0.171 4.169 4.340 -0.000 0.000 0.267 89 R C -0.075 176.337 176.300 0.186 0.000 1.074 89 R CA 0.480 56.657 56.100 0.130 0.000 0.718 89 R CB -2.334 28.044 30.300 0.131 0.000 1.157 89 R HN 0.176 nan 8.270 nan 0.000 0.440 90 A N 0.865 123.722 122.820 0.062 0.000 2.366 90 A HA 0.169 4.488 4.320 -0.000 0.000 0.249 90 A C 0.348 177.816 177.584 -0.194 0.000 1.084 90 A CA -0.081 51.932 52.037 -0.040 0.000 0.794 90 A CB 0.413 19.373 19.000 -0.066 0.000 1.034 90 A HN 0.259 nan 8.150 nan 0.000 0.491 91 D N 1.098 121.190 120.400 -0.513 0.000 2.422 91 D HA 0.400 5.040 4.640 -0.000 0.000 0.227 91 D C 0.120 176.169 176.300 -0.419 0.000 1.190 91 D CA 0.492 53.943 54.000 -0.915 0.000 0.905 91 D CB -0.004 40.041 40.800 -1.258 0.000 1.034 91 D HN 0.656 nan 8.370 nan 0.000 0.507 92 T N 0.708 115.102 114.554 -0.266 0.000 2.883 92 T HA 0.497 4.847 4.350 -0.000 0.000 0.296 92 T C -2.119 172.510 174.700 -0.118 0.000 1.117 92 T CA -1.715 60.289 62.100 -0.160 0.000 1.006 92 T CB 1.897 70.696 68.868 -0.114 0.000 1.191 92 T HN -0.148 nan 8.240 nan 0.000 0.508 93 P HA -0.053 nan 4.420 nan 0.000 0.215 93 P C 1.756 179.001 177.300 -0.091 0.000 1.157 93 P CA 0.495 63.551 63.100 -0.073 0.000 0.868 93 P CB -0.040 31.627 31.700 -0.054 0.000 0.788 94 L N -0.689 120.477 121.223 -0.095 0.000 2.046 94 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 94 L C 2.098 178.858 176.870 -0.185 0.000 1.077 94 L CA 1.983 56.743 54.840 -0.134 0.000 0.747 94 L CB -1.250 40.752 42.059 -0.096 0.000 0.896 94 L HN -0.021 nan 8.230 nan 0.000 0.432 95 C N -0.439 118.787 119.300 -0.124 0.000 2.435 95 C HA -0.061 4.399 4.460 -0.000 0.000 0.279 95 C C 2.785 177.764 174.990 -0.019 0.000 1.321 95 C CA 0.692 59.664 59.018 -0.076 0.000 1.752 95 C CB -1.068 26.664 27.740 -0.013 0.000 1.959 95 C HN 0.521 nan 8.230 nan 0.000 0.500 96 R N 0.140 120.625 120.500 -0.025 0.000 2.073 96 R HA -0.092 4.248 4.340 -0.000 0.000 0.229 96 R C 2.215 178.426 176.300 -0.148 0.000 1.120 96 R CA 1.739 57.837 56.100 -0.003 0.000 0.967 96 R CB -0.677 29.638 30.300 0.026 0.000 0.862 96 R HN 0.490 nan 8.270 nan 0.000 0.436 97 T N 0.452 114.856 114.554 -0.249 0.000 2.708 97 T HA -0.225 4.125 4.350 -0.000 0.000 0.266 97 T C 1.478 175.586 174.700 -0.986 0.000 1.037 97 T CA 1.496 63.321 62.100 -0.458 0.000 1.146 97 T CB -0.455 68.179 68.868 -0.390 0.000 0.865 97 T HN 0.304 nan 8.240 nan 0.000 0.435 98 Y N 1.920 121.550 120.300 -1.116 0.000 2.165 98 Y HA -0.150 4.400 4.550 -0.000 0.000 0.286 98 Y C 2.507 178.030 175.900 -0.629 0.000 1.155 98 Y CA 1.228 58.563 58.100 -1.274 0.000 1.164 98 Y CB -0.537 37.471 38.460 -0.754 0.000 0.978 98 Y HN 0.195 nan 8.280 nan 0.000 0.513 99 A N -0.693 122.019 122.820 -0.180 0.000 2.067 99 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 99 A C 2.310 179.827 177.584 -0.112 0.000 1.158 99 A CA 1.635 53.633 52.037 -0.066 0.000 0.661 99 A CB -1.145 17.858 19.000 0.004 0.000 0.801 99 A HN 0.585 nan 8.150 nan 0.000 0.452 100 S N -1.937 113.647 115.700 -0.194 0.000 2.522 100 S HA -0.019 4.451 4.470 -0.000 0.000 0.227 100 S C 0.275 174.922 174.600 0.079 0.000 0.986 100 S CA -0.293 57.867 58.200 -0.067 0.000 0.929 100 S CB -0.334 62.830 63.200 -0.061 0.000 0.769 100 S HN 0.466 nan 8.310 nan 0.000 0.529 101 W N 3.668 124.891 121.300 -0.127 0.000 2.313 101 W HA 0.582 5.241 4.660 -0.000 0.000 0.328 101 W C 0.886 177.330 176.519 -0.124 0.000 1.197 101 W CA -1.910 55.346 57.345 -0.149 0.000 1.235 101 W CB 0.546 29.849 29.460 -0.262 0.000 1.158 101 W HN 0.273 nan 8.180 nan 0.000 0.578 102 S N 2.099 117.882 115.700 0.138 0.000 2.589 102 S HA 0.152 4.622 4.470 -0.000 0.000 0.265 102 S C -1.645 172.999 174.600 0.073 0.000 1.342 102 S CA -0.759 57.483 58.200 0.069 0.000 1.005 102 S CB 1.122 64.337 63.200 0.025 0.000 0.909 102 S HN 0.199 nan 8.310 nan 0.000 0.555 103 P HA -0.094 nan 4.420 nan 0.000 0.216 103 P C 1.033 178.416 177.300 0.137 0.000 1.153 103 P CA 1.203 64.363 63.100 0.100 0.000 0.858 103 P CB -0.109 31.657 31.700 0.109 0.000 0.789 104 N N -0.791 118.012 118.700 0.172 0.000 2.166 104 N HA -0.100 4.639 4.740 -0.000 0.000 0.186 104 N C 1.695 177.333 175.510 0.213 0.000 1.019 104 N CA 1.020 54.254 53.050 0.307 0.000 0.856 104 N CB -0.766 37.867 38.487 0.243 0.000 0.993 104 N HN 0.207 nan 8.380 nan 0.000 0.426 105 I N 0.839 121.428 120.570 0.031 0.000 2.286 105 I HA -0.198 3.972 4.170 -0.000 0.000 0.245 105 I C 1.964 178.032 176.117 -0.081 0.000 1.104 105 I CA 0.937 62.138 61.300 -0.165 0.000 1.397 105 I CB -0.089 37.621 38.000 -0.483 0.000 1.072 105 I HN 0.059 nan 8.210 nan 0.000 0.417 106 K N 0.893 121.333 120.400 0.066 0.000 2.057 106 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 106 K C 2.099 178.945 176.600 0.409 0.000 1.049 106 K CA 1.343 57.736 56.287 0.177 0.000 0.931 106 K CB -0.239 32.245 32.500 -0.025 0.000 0.714 106 K HN 0.255 nan 8.250 nan 0.000 0.440 107 L N 0.006 121.382 121.223 0.256 0.000 2.046 107 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 107 L C 2.548 179.561 176.870 0.239 0.000 1.077 107 L CA 1.378 56.306 54.840 0.147 0.000 0.747 107 L CB -0.721 41.154 42.059 -0.308 0.000 0.896 107 L HN 0.361 nan 8.230 nan 0.000 0.432 108 G N -0.550 108.433 108.800 0.305 0.000 2.422 108 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.218 108 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.218 108 G C 1.489 176.568 174.900 0.299 0.000 1.140 108 G CA 0.446 45.736 45.100 0.317 0.000 0.775 108 G HN 0.325 nan 8.290 nan 0.000 0.545 109 F N 0.204 120.217 119.950 0.104 0.000 2.102 109 F HA -0.054 4.473 4.527 -0.000 0.000 0.298 109 F C 2.318 178.167 175.800 0.081 0.000 1.105 109 F CA 1.526 59.559 58.000 0.055 0.000 1.239 109 F CB -0.213 38.850 39.000 0.105 0.000 0.991 109 F HN 0.207 nan 8.300 nan 0.000 0.474 110 W N -1.116 120.376 121.300 0.320 0.000 2.402 110 W HA -0.148 4.512 4.660 -0.000 0.000 0.286 110 W C 2.408 178.958 176.519 0.052 0.000 1.221 110 W CA 1.278 58.690 57.345 0.112 0.000 1.257 110 W CB -0.898 28.680 29.460 0.198 0.000 1.120 110 W HN 0.214 nan 8.180 nan 0.000 0.551 111 Y N 1.524 121.961 120.300 0.228 0.000 2.128 111 Y HA -0.351 4.198 4.550 -0.000 0.000 0.284 111 Y C 2.723 178.703 175.900 0.135 0.000 1.154 111 Y CA 2.225 60.435 58.100 0.183 0.000 1.149 111 Y CB -0.325 38.263 38.460 0.213 0.000 0.976 111 Y HN -0.226 nan 8.280 nan 0.000 0.505 112 R N 0.683 121.367 120.500 0.306 0.000 2.073 112 R HA -0.077 4.263 4.340 -0.000 0.000 0.229 112 R C 2.116 178.417 176.300 0.001 0.000 1.120 112 R CA 1.812 58.005 56.100 0.156 0.000 0.967 112 R CB -0.931 29.434 30.300 0.108 0.000 0.862 112 R HN 0.529 nan 8.270 nan 0.000 0.436 113 L N -0.500 120.652 121.223 -0.117 0.000 2.079 113 L HA -0.071 4.269 4.340 -0.000 0.000 0.210 113 L C 2.340 179.221 176.870 0.019 0.000 1.081 113 L CA 1.532 56.297 54.840 -0.126 0.000 0.752 113 L CB -0.882 41.007 42.059 -0.283 0.000 0.896 113 L HN 0.476 nan 8.230 nan 0.000 0.433 114 G N -0.501 108.328 108.800 0.047 0.000 2.418 114 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.217 114 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.217 114 G C 1.427 176.436 174.900 0.182 0.000 1.158 114 G CA 0.559 45.711 45.100 0.086 0.000 0.771 114 G HN 0.402 nan 8.290 nan 0.000 0.545 115 E N -0.053 120.185 120.200 0.062 0.000 2.077 115 E HA -0.047 4.303 4.350 -0.000 0.000 0.193 115 E C 2.575 179.233 176.600 0.097 0.000 0.989 115 E CA 0.593 57.033 56.400 0.067 0.000 0.800 115 E CB -0.171 29.539 29.700 0.017 0.000 0.746 115 E HN 0.400 nan 8.360 nan 0.000 0.452 116 L N 0.056 121.333 121.223 0.090 0.000 2.156 116 L HA -0.138 4.201 4.340 -0.000 0.000 0.208 116 L C 2.477 179.367 176.870 0.033 0.000 1.095 116 L CA 0.806 55.711 54.840 0.108 0.000 0.770 116 L CB -0.223 41.903 42.059 0.112 0.000 0.914 116 L HN 0.185 nan 8.230 nan 0.000 0.439 117 M N -0.654 118.960 119.600 0.024 0.000 2.132 117 M HA -0.195 4.285 4.480 -0.000 0.000 0.263 117 M C 2.210 178.494 176.300 -0.026 0.000 1.065 117 M CA 1.434 56.690 55.300 -0.074 0.000 1.122 117 M CB -0.289 32.180 32.600 -0.217 0.000 1.365 117 M HN 0.075 nan 8.290 nan 0.000 0.411 118 E N 0.944 121.253 120.200 0.181 0.000 2.160 118 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 118 E C 1.702 178.301 176.600 -0.003 0.000 0.991 118 E CA 1.632 58.165 56.400 0.223 0.000 0.810 118 E CB -0.067 29.791 29.700 0.264 0.000 0.742 118 E HN 0.537 nan 8.360 nan 0.000 0.466 119 Q N -1.497 118.223 119.800 -0.134 0.000 2.424 119 Q HA 0.163 4.503 4.340 -0.000 0.000 0.204 119 Q C 0.936 176.534 176.000 -0.669 0.000 0.933 119 Q CA 0.475 56.025 55.803 -0.422 0.000 0.929 119 Q CB 0.584 28.988 28.738 -0.558 0.000 1.037 119 Q HN 0.434 nan 8.270 nan 0.000 0.511 120 G N 0.401 108.969 108.800 -0.388 0.000 2.136 120 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.242 120 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.242 120 G C 0.261 175.057 174.900 -0.173 0.000 0.989 120 G CA 0.133 45.068 45.100 -0.276 0.000 0.682 120 G HN 0.330 nan 8.290 nan 0.000 0.522 121 F N -0.203 119.742 119.950 -0.009 0.000 2.698 121 F HA 0.450 4.977 4.527 -0.000 0.000 0.295 121 F C 1.327 177.111 175.800 -0.027 0.000 1.124 121 F CA -0.518 57.474 58.000 -0.012 0.000 1.426 121 F CB 0.429 39.427 39.000 -0.003 0.000 1.120 121 F HN 0.108 nan 8.300 nan 0.000 0.583 122 V N -0.270 119.706 119.914 0.102 0.000 2.735 122 V HA 0.696 4.815 4.120 -0.000 0.000 0.310 122 V C -0.048 176.023 176.094 -0.039 0.000 1.061 122 V CA -1.938 60.377 62.300 0.024 0.000 0.913 122 V CB 1.544 33.364 31.823 -0.004 0.000 1.005 122 V HN 0.040 nan 8.190 nan 0.000 0.428 123 A N 6.270 129.061 122.820 -0.048 0.000 2.548 123 A HA 0.485 4.805 4.320 -0.000 0.000 0.247 123 A C -2.314 175.177 177.584 -0.156 0.000 1.067 123 A CA -0.260 51.729 52.037 -0.080 0.000 0.757 123 A CB -0.522 18.441 19.000 -0.061 0.000 0.996 123 A HN 0.615 nan 8.150 nan 0.000 0.504 124 P HA 0.311 nan 4.420 nan 0.000 0.279 124 P C -0.148 176.926 177.300 -0.376 0.000 1.276 124 P CA -0.786 62.091 63.100 -0.371 0.000 0.801 124 P CB 0.409 31.913 31.700 -0.328 0.000 1.127 125 I N 1.075 121.296 120.570 -0.582 0.000 2.752 125 I HA 0.032 4.202 4.170 -0.000 0.000 0.289 125 I C -1.817 174.165 176.117 -0.225 0.000 1.197 125 I CA -1.820 59.208 61.300 -0.454 0.000 1.432 125 I CB -1.312 36.340 38.000 -0.579 0.000 1.359 125 I HN 0.228 nan 8.210 nan 0.000 0.571 126 P HA 0.016 nan 4.420 nan 0.000 0.264 126 P C -0.341 177.018 177.300 0.100 0.000 1.179 126 P CA -0.089 63.026 63.100 0.025 0.000 0.763 126 P CB 0.443 32.220 31.700 0.127 0.000 0.806 127 A N 3.284 126.148 122.820 0.073 0.000 2.548 127 A HA 0.412 4.731 4.320 -0.000 0.000 0.247 127 A C 1.529 179.188 177.584 0.126 0.000 1.067 127 A CA 0.590 52.683 52.037 0.093 0.000 0.757 127 A CB -1.214 17.819 19.000 0.055 0.000 0.996 127 A HN 0.924 nan 8.150 nan 0.000 0.504 128 G N 0.844 109.734 108.800 0.150 0.000 2.153 128 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.252 128 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.252 128 G C 0.126 175.131 174.900 0.175 0.000 0.994 128 G CA 0.513 45.691 45.100 0.129 0.000 0.698 128 G HN 1.427 nan 8.290 nan 0.000 0.521 129 Y N 1.761 122.152 120.300 0.151 0.000 2.717 129 Y HA 0.357 4.907 4.550 -0.000 0.000 0.330 129 Y C 0.656 176.694 175.900 0.231 0.000 1.217 129 Y CA 0.473 58.672 58.100 0.165 0.000 1.506 129 Y CB 0.574 39.128 38.460 0.158 0.000 1.268 129 Y HN 0.310 nan 8.280 nan 0.000 0.561 130 Q N 6.910 126.557 119.800 -0.254 0.000 2.316 130 Q HA 0.339 4.679 4.340 -0.000 0.000 0.264 130 Q C -0.643 175.248 176.000 -0.182 0.000 0.987 130 Q CA -0.772 54.985 55.803 -0.076 0.000 0.852 130 Q CB 2.166 30.857 28.738 -0.078 0.000 1.287 130 Q HN 0.758 nan 8.270 nan 0.000 0.448 131 L N 1.497 122.809 121.223 0.148 0.000 2.467 131 L HA 0.098 4.438 4.340 -0.000 0.000 0.270 131 L C 1.140 178.037 176.870 0.045 0.000 1.205 131 L CA -0.099 54.841 54.840 0.166 0.000 0.828 131 L CB 0.244 42.443 42.059 0.232 0.000 1.101 131 L HN 0.717 nan 8.230 nan 0.000 0.479 132 S N 1.464 117.189 115.700 0.042 0.000 2.587 132 S HA 0.139 4.608 4.470 -0.000 0.000 0.260 132 S C 1.142 175.756 174.600 0.022 0.000 1.353 132 S CA -0.136 58.071 58.200 0.011 0.000 0.995 132 S CB 1.153 64.358 63.200 0.007 0.000 0.912 132 S HN 0.704 nan 8.310 nan 0.000 0.568 133 A N 1.910 124.736 122.820 0.009 0.000 1.883 133 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 133 A C 2.064 179.659 177.584 0.019 0.000 1.186 133 A CA 2.094 54.138 52.037 0.013 0.000 0.624 133 A CB -1.633 17.369 19.000 0.005 0.000 0.822 133 A HN 0.932 nan 8.150 nan 0.000 0.444 134 N N -0.153 118.554 118.700 0.012 0.000 2.188 134 N HA 0.012 4.752 4.740 -0.000 0.000 0.184 134 N C 1.820 177.346 175.510 0.026 0.000 1.018 134 N CA 1.287 54.345 53.050 0.013 0.000 0.858 134 N CB -0.259 38.227 38.487 -0.002 0.000 0.989 134 N HN 0.495 nan 8.380 nan 0.000 0.426 135 A N 0.665 123.504 122.820 0.032 0.000 1.898 135 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 135 A C 2.016 179.652 177.584 0.088 0.000 1.181 135 A CA 1.129 53.199 52.037 0.054 0.000 0.620 135 A CB -0.648 18.385 19.000 0.056 0.000 0.819 135 A HN 0.327 nan 8.150 nan 0.000 0.442 136 N N 0.208 118.960 118.700 0.086 0.000 2.120 136 N HA -0.159 4.581 4.740 -0.000 0.000 0.188 136 N C 1.932 177.488 175.510 0.076 0.000 1.024 136 N CA 1.302 54.411 53.050 0.098 0.000 0.852 136 N CB -0.151 38.385 38.487 0.081 0.000 1.003 136 N HN 0.413 nan 8.380 nan 0.000 0.424 137 A N 0.661 123.515 122.820 0.055 0.000 1.930 137 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 137 A C 2.436 180.049 177.584 0.049 0.000 1.175 137 A CA 1.034 53.097 52.037 0.043 0.000 0.627 137 A CB -0.661 18.357 19.000 0.030 0.000 0.815 137 A HN 0.174 nan 8.150 nan 0.000 0.443 138 V N -0.283 119.668 119.914 0.062 0.000 2.343 138 V HA -0.231 3.889 4.120 -0.000 0.000 0.247 138 V C 2.489 178.630 176.094 0.077 0.000 1.051 138 V CA 1.966 64.311 62.300 0.075 0.000 1.036 138 V CB -0.752 31.140 31.823 0.114 0.000 0.654 138 V HN 0.595 nan 8.190 nan 0.000 0.451 139 L N 0.834 122.115 121.223 0.097 0.000 2.046 139 L HA -0.052 4.287 4.340 -0.000 0.000 0.208 139 L C 2.453 179.363 176.870 0.066 0.000 1.077 139 L CA 2.271 57.170 54.840 0.098 0.000 0.747 139 L CB -0.972 41.178 42.059 0.151 0.000 0.896 139 L HN 0.219 nan 8.230 nan 0.000 0.432 140 A N -1.488 121.367 122.820 0.058 0.000 1.908 140 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 140 A C 2.280 179.877 177.584 0.022 0.000 1.181 140 A CA 2.426 54.485 52.037 0.037 0.000 0.627 140 A CB -1.275 17.744 19.000 0.032 0.000 0.818 140 A HN 0.507 nan 8.150 nan 0.000 0.445 141 T N 0.360 114.927 114.554 0.022 0.000 2.684 141 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 141 T C 1.801 176.499 174.700 -0.002 0.000 1.036 141 T CA 1.632 63.737 62.100 0.008 0.000 1.148 141 T CB -0.461 68.412 68.868 0.008 0.000 0.863 141 T HN 0.431 nan 8.240 nan 0.000 0.436 142 I N 1.042 121.612 120.570 0.000 0.000 2.163 142 I HA -0.241 3.929 4.170 -0.000 0.000 0.243 142 I C 2.703 178.810 176.117 -0.017 0.000 1.085 142 I CA 1.492 62.781 61.300 -0.018 0.000 1.347 142 I CB -0.414 37.575 38.000 -0.019 0.000 1.044 142 I HN 0.313 nan 8.210 nan 0.000 0.408 143 Q N 0.151 119.950 119.800 -0.002 0.000 2.364 143 Q HA -0.075 4.265 4.340 -0.000 0.000 0.207 143 Q C 2.074 178.066 176.000 -0.013 0.000 0.970 143 Q CA 1.054 56.853 55.803 -0.007 0.000 0.888 143 Q CB -0.152 28.588 28.738 0.004 0.000 0.951 143 Q HN 0.632 nan 8.270 nan 0.000 0.469 144 G N -0.102 108.692 108.800 -0.010 0.000 2.880 144 G HA2 0.126 4.085 3.960 -0.000 0.000 0.209 144 G HA3 0.126 4.085 3.960 -0.000 0.000 0.209 144 G C 0.470 175.361 174.900 -0.016 0.000 1.157 144 G CA -0.194 44.899 45.100 -0.011 0.000 0.779 144 G HN 0.061 nan 8.290 nan 0.000 0.539 145 L N 0.651 121.860 121.223 -0.023 0.000 2.439 145 L HA 0.309 4.649 4.340 -0.000 0.000 0.261 145 L C 0.394 177.244 176.870 -0.032 0.000 1.153 145 L CA -0.756 54.068 54.840 -0.027 0.000 0.808 145 L CB 0.984 43.021 42.059 -0.037 0.000 1.126 145 L HN 0.136 nan 8.230 nan 0.000 0.460 146 E N 0.261 120.444 120.200 -0.029 0.000 2.418 146 E HA -0.054 4.296 4.350 -0.000 0.000 0.261 146 E C 0.995 177.562 176.600 -0.056 0.000 1.070 146 E CA 0.305 56.684 56.400 -0.035 0.000 0.931 146 E CB 0.729 30.414 29.700 -0.024 0.000 0.954 146 E HN 0.724 nan 8.360 nan 0.000 0.439 147 S N 1.800 117.457 115.700 -0.072 0.000 2.387 147 S HA -0.195 4.275 4.470 -0.000 0.000 0.230 147 S C 1.959 176.475 174.600 -0.140 0.000 1.035 147 S CA 1.105 59.234 58.200 -0.119 0.000 1.014 147 S CB -0.628 62.491 63.200 -0.135 0.000 0.836 147 S HN 0.710 nan 8.310 nan 0.000 0.466 148 G N 1.093 109.836 108.800 -0.094 0.000 2.422 148 G HA2 -0.164 3.795 3.960 -0.000 0.000 0.218 148 G HA3 -0.164 3.795 3.960 -0.000 0.000 0.218 148 G C 1.540 176.413 174.900 -0.046 0.000 1.146 148 G CA 0.795 45.852 45.100 -0.072 0.000 0.769 148 G HN 0.640 nan 8.290 nan 0.000 0.547 149 Q N -0.364 119.414 119.800 -0.037 0.000 2.137 149 Q HA -0.030 4.309 4.340 -0.000 0.000 0.198 149 Q C 2.768 178.733 176.000 -0.058 0.000 0.960 149 Q CA 0.954 56.743 55.803 -0.023 0.000 0.847 149 Q CB -0.121 28.606 28.738 -0.018 0.000 0.915 149 Q HN 0.567 nan 8.270 nan 0.000 0.448 150 Q N 0.655 120.407 119.800 -0.080 0.000 2.061 150 Q HA -0.179 4.161 4.340 -0.000 0.000 0.204 150 Q C 2.298 178.234 176.000 -0.107 0.000 0.984 150 Q CA 1.669 57.415 55.803 -0.095 0.000 0.846 150 Q CB -0.425 28.254 28.738 -0.099 0.000 0.902 150 Q HN 0.564 nan 8.270 nan 0.000 0.421 151 I N -2.051 118.435 120.570 -0.140 0.000 2.493 151 I HA -0.134 4.036 4.170 -0.000 0.000 0.254 151 I C 1.769 177.859 176.117 -0.045 0.000 1.160 151 I CA 1.218 62.444 61.300 -0.123 0.000 1.445 151 I CB -0.394 37.443 38.000 -0.271 0.000 1.086 151 I HN -0.055 nan 8.210 nan 0.000 0.433 152 T N 1.188 115.724 114.554 -0.030 0.000 2.812 152 T HA -0.020 4.330 4.350 -0.000 0.000 0.264 152 T C 2.089 176.767 174.700 -0.037 0.000 1.042 152 T CA 1.471 63.579 62.100 0.013 0.000 1.140 152 T CB -0.245 68.671 68.868 0.080 0.000 0.870 152 T HN 0.226 nan 8.240 nan 0.000 0.445 153 V N 1.900 121.761 119.914 -0.089 0.000 2.287 153 V HA -0.151 3.969 4.120 -0.000 0.000 0.248 153 V C 2.521 178.495 176.094 -0.201 0.000 1.053 153 V CA 1.564 63.771 62.300 -0.155 0.000 1.027 153 V CB -0.729 30.993 31.823 -0.168 0.000 0.646 153 V HN 0.442 nan 8.190 nan 0.000 0.447 154 L N -0.435 120.687 121.223 -0.169 0.000 2.017 154 L HA -0.210 4.129 4.340 -0.000 0.000 0.208 154 L C 2.755 179.539 176.870 -0.143 0.000 1.073 154 L CA 2.091 56.821 54.840 -0.184 0.000 0.745 154 L CB -0.712 41.286 42.059 -0.102 0.000 0.894 154 L HN 0.304 nan 8.230 nan 0.000 0.432 155 R N 0.491 120.945 120.500 -0.077 0.000 2.073 155 R HA -0.174 4.166 4.340 -0.000 0.000 0.234 155 R C 2.084 178.372 176.300 -0.019 0.000 1.134 155 R CA 1.930 58.005 56.100 -0.042 0.000 0.952 155 R CB -0.121 30.178 30.300 -0.003 0.000 0.850 155 R HN 0.374 nan 8.270 nan 0.000 0.433 156 N N 0.686 119.369 118.700 -0.028 0.000 2.166 156 N HA -0.122 4.618 4.740 -0.000 0.000 0.186 156 N C 1.584 177.078 175.510 -0.027 0.000 1.019 156 N CA 1.445 54.493 53.050 -0.005 0.000 0.856 156 N CB -0.448 38.034 38.487 -0.008 0.000 0.993 156 N HN 0.334 nan 8.380 nan 0.000 0.426 157 A N 0.724 123.462 122.820 -0.136 0.000 1.883 157 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 157 A C 2.482 180.047 177.584 -0.032 0.000 1.186 157 A CA 1.498 53.429 52.037 -0.175 0.000 0.624 157 A CB -0.927 17.706 19.000 -0.610 0.000 0.822 157 A HN 0.102 nan 8.150 nan 0.000 0.444 158 V N -0.401 119.487 119.914 -0.044 0.000 2.287 158 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 158 V C 2.574 178.841 176.094 0.288 0.000 1.053 158 V CA 2.078 64.436 62.300 0.098 0.000 1.027 158 V CB -0.711 31.171 31.823 0.098 0.000 0.646 158 V HN 0.379 nan 8.190 nan 0.000 0.447 159 V N 0.030 120.056 119.914 0.187 0.000 2.490 159 V HA -0.223 3.897 4.120 -0.000 0.000 0.250 159 V C 2.087 178.309 176.094 0.214 0.000 1.061 159 V CA 1.956 64.372 62.300 0.193 0.000 1.064 159 V CB -0.679 31.218 31.823 0.124 0.000 0.670 159 V HN 0.558 nan 8.190 nan 0.000 0.461 160 D N -0.633 119.871 120.400 0.174 0.000 2.350 160 D HA 0.006 4.646 4.640 -0.000 0.000 0.216 160 D C 1.058 177.468 176.300 0.184 0.000 0.968 160 D CA 0.609 54.699 54.000 0.150 0.000 0.894 160 D CB -0.092 40.782 40.800 0.123 0.000 0.909 160 D HN 0.383 nan 8.370 nan 0.000 0.520 161 M N -0.437 119.324 119.600 0.269 0.000 2.163 161 M HA 0.355 4.835 4.480 -0.000 0.000 0.305 161 M C 1.227 177.652 176.300 0.209 0.000 1.166 161 M CA 0.284 55.699 55.300 0.192 0.000 1.132 161 M CB 0.862 33.530 32.600 0.114 0.000 1.413 161 M HN 0.140 nan 8.290 nan 0.000 0.478 162 G N 0.766 109.584 108.800 0.030 0.000 2.725 162 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.220 162 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.220 162 G C -1.552 173.454 174.900 0.176 0.000 1.357 162 G CA -0.728 44.423 45.100 0.086 0.000 0.866 162 G HN 0.735 nan 8.290 nan 0.000 0.548 163 F N 2.030 121.983 119.950 0.005 0.000 2.500 163 F HA 0.702 5.228 4.527 -0.000 0.000 0.349 163 F C 0.823 176.619 175.800 -0.007 0.000 1.127 163 F CA 0.757 58.753 58.000 -0.006 0.000 0.998 163 F CB 0.981 39.964 39.000 -0.028 0.000 1.237 163 F HN 1.201 nan 8.300 nan 0.000 0.439 172 I N 2.282 122.915 120.570 0.106 0.000 2.378 172 I HA 0.736 4.906 4.170 -0.000 0.000 0.291 172 I C 0.196 176.351 176.117 0.064 0.000 0.992 172 I CA -0.516 60.850 61.300 0.110 0.000 1.154 172 I CB 1.329 39.464 38.000 0.225 0.000 1.315 172 I HN 0.815 nan 8.210 nan 0.000 0.448 173 A N 5.555 128.383 122.820 0.012 0.000 2.569 173 A HA 0.705 5.025 4.320 -0.000 0.000 0.290 173 A C -0.465 177.094 177.584 -0.041 0.000 1.136 173 A CA -0.718 51.307 52.037 -0.018 0.000 0.710 173 A CB 1.228 20.218 19.000 -0.017 0.000 1.303 173 A HN 0.659 nan 8.150 nan 0.000 0.413 174 E N 0.889 121.057 120.200 -0.053 0.000 2.408 174 E HA 0.351 4.701 4.350 -0.000 0.000 0.259 174 E C -2.220 174.359 176.600 -0.036 0.000 1.110 174 E CA -1.195 55.171 56.400 -0.057 0.000 0.929 174 E CB -0.074 29.586 29.700 -0.066 0.000 0.971 174 E HN 0.384 nan 8.360 nan 0.000 0.438 175 P HA -0.027 nan 4.420 nan 0.000 0.269 175 P C -0.963 176.338 177.300 0.000 0.000 1.209 175 P CA -0.121 62.970 63.100 -0.015 0.000 0.776 175 P CB 0.422 32.110 31.700 -0.020 0.000 0.876 176 V N 3.710 123.638 119.914 0.023 0.000 2.470 176 V HA 0.032 4.152 4.120 -0.000 0.000 0.276 176 V C 0.574 176.696 176.094 0.046 0.000 1.040 176 V CA -0.286 62.053 62.300 0.065 0.000 1.008 176 V CB 0.809 32.693 31.823 0.102 0.000 0.990 176 V HN 0.248 nan 8.190 nan 0.000 0.477 177 V N 8.151 128.092 119.914 0.044 0.000 2.614 177 V HA 0.201 4.321 4.120 -0.000 0.000 0.291 177 V C -1.794 174.286 176.094 -0.024 0.000 1.049 177 V CA -1.412 60.887 62.300 -0.003 0.000 1.038 177 V CB 0.972 32.781 31.823 -0.023 0.000 0.980 177 V HN 0.793 nan 8.190 nan 0.000 0.481 178 P HA 0.168 nan 4.420 nan 0.000 0.267 178 P C -2.486 174.751 177.300 -0.104 0.000 1.200 178 P CA -0.726 62.339 63.100 -0.058 0.000 0.772 178 P CB -0.273 31.398 31.700 -0.048 0.000 0.855 179 P HA 0.007 nan 4.420 nan 0.000 0.269 179 P C -0.310 176.907 177.300 -0.139 0.000 1.217 179 P CA -0.069 62.917 63.100 -0.189 0.000 0.783 179 P CB 0.293 31.883 31.700 -0.183 0.000 0.898 180 Q N 1.754 121.465 119.800 -0.148 0.000 2.330 180 Q HA -0.034 4.306 4.340 -0.000 0.000 0.279 180 Q C 0.171 176.117 176.000 -0.090 0.000 1.024 180 Q CA -0.119 55.618 55.803 -0.110 0.000 0.900 180 Q CB 0.260 28.933 28.738 -0.109 0.000 1.221 180 Q HN 0.421 nan 8.270 nan 0.000 0.396 181 D N 2.739 123.096 120.400 -0.071 0.000 2.533 181 D HA -0.084 4.556 4.640 -0.000 0.000 0.236 181 D C 0.213 176.478 176.300 -0.059 0.000 1.137 181 D CA 0.412 54.377 54.000 -0.059 0.000 0.867 181 D CB 1.126 41.897 40.800 -0.048 0.000 1.170 181 D HN 0.676 nan 8.370 nan 0.000 0.474 182 T N 3.648 118.169 114.554 -0.055 0.000 2.699 182 T HA -0.173 4.177 4.350 -0.000 0.000 0.268 182 T C 1.690 176.362 174.700 -0.047 0.000 1.036 182 T CA 1.690 63.758 62.100 -0.053 0.000 1.147 182 T CB -0.086 68.754 68.868 -0.046 0.000 0.862 182 T HN 0.616 nan 8.240 nan 0.000 0.446 183 A N 0.407 123.202 122.820 -0.041 0.000 2.168 183 A HA 0.092 4.412 4.320 -0.000 0.000 0.215 183 A C 2.365 179.926 177.584 -0.037 0.000 1.152 183 A CA 1.445 53.461 52.037 -0.036 0.000 0.716 183 A CB -0.439 18.543 19.000 -0.031 0.000 0.794 183 A HN 0.426 nan 8.150 nan 0.000 0.465 184 S N -0.820 114.855 115.700 -0.042 0.000 2.517 184 S HA 0.128 4.598 4.470 -0.000 0.000 0.214 184 S C 0.880 175.452 174.600 -0.046 0.000 0.991 184 S CA -0.470 57.705 58.200 -0.042 0.000 0.906 184 S CB -0.188 62.986 63.200 -0.044 0.000 0.789 184 S HN 0.578 nan 8.310 nan 0.000 0.513 185 R N 2.448 122.917 120.500 -0.052 0.000 2.543 185 R HA 0.230 4.570 4.340 -0.000 0.000 0.277 185 R C 0.456 176.726 176.300 -0.050 0.000 1.074 185 R CA 0.283 56.348 56.100 -0.058 0.000 1.076 185 R CB 0.586 30.845 30.300 -0.068 0.000 0.993 185 R HN 0.383 nan 8.270 nan 0.000 0.459 186 T N -0.388 114.136 114.554 -0.050 0.000 2.934 186 T HA 0.379 4.728 4.350 -0.000 0.000 0.283 186 T C -0.097 174.573 174.700 -0.049 0.000 1.005 186 T CA -0.972 61.102 62.100 -0.043 0.000 1.041 186 T CB 1.500 70.347 68.868 -0.036 0.000 1.042 186 T HN 0.361 nan 8.240 nan 0.000 0.505 187 K N 1.326 121.699 120.400 -0.044 0.000 2.270 187 K HA 0.582 4.901 4.320 -0.000 0.000 0.255 187 K C -0.062 176.510 176.600 -0.047 0.000 0.936 187 K CA -1.063 55.194 56.287 -0.050 0.000 0.809 187 K CB 2.231 34.702 32.500 -0.048 0.000 1.131 187 K HN 0.679 nan 8.250 nan 0.000 0.427 188 V N -0.856 119.024 119.914 -0.057 0.000 3.083 188 V HA 0.458 4.578 4.120 -0.000 0.000 0.306 188 V C -0.020 176.040 176.094 -0.055 0.000 1.077 188 V CA -0.427 61.839 62.300 -0.056 0.000 1.073 188 V CB 1.604 33.381 31.823 -0.077 0.000 1.081 188 V HN 0.688 nan 8.190 nan 0.000 0.474 189 S N 2.264 117.936 115.700 -0.046 0.000 2.521 189 S HA 0.770 5.240 4.470 -0.000 0.000 0.295 189 S C -0.888 173.686 174.600 -0.043 0.000 1.098 189 S CA -0.759 57.415 58.200 -0.043 0.000 0.999 189 S CB 0.796 63.978 63.200 -0.029 0.000 1.034 189 S HN 0.709 nan 8.310 nan 0.000 0.483 190 I N 3.585 124.125 120.570 -0.050 0.000 2.439 190 I HA 0.316 4.486 4.170 -0.000 0.000 0.285 190 I C -0.054 176.045 176.117 -0.030 0.000 1.021 190 I CA -0.638 60.636 61.300 -0.044 0.000 1.091 190 I CB 1.905 39.861 38.000 -0.073 0.000 1.242 190 I HN 0.605 nan 8.210 nan 0.000 0.439 191 E N 4.511 124.702 120.200 -0.014 0.000 2.480 191 E HA 0.165 4.515 4.350 -0.000 0.000 0.258 191 E C 1.092 177.687 176.600 -0.009 0.000 0.984 191 E CA 0.959 57.354 56.400 -0.008 0.000 0.930 191 E CB 0.481 30.182 29.700 0.002 0.000 0.936 191 E HN 0.975 nan 8.360 nan 0.000 0.466 192 G N 2.082 110.876 108.800 -0.010 0.000 2.225 192 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.254 192 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.254 192 G C 0.144 175.033 174.900 -0.018 0.000 0.988 192 G CA 0.104 45.200 45.100 -0.007 0.000 0.625 192 G HN 0.447 nan 8.290 nan 0.000 0.527 193 V N 1.669 121.563 119.914 -0.034 0.000 2.409 193 V HA 0.624 4.743 4.120 -0.000 0.000 0.290 193 V C 0.863 176.916 176.094 -0.069 0.000 1.017 193 V CA 0.384 62.650 62.300 -0.056 0.000 0.841 193 V CB 1.495 33.272 31.823 -0.077 0.000 1.003 193 V HN 0.717 nan 8.190 nan 0.000 0.426 194 T N -0.433 114.081 114.554 -0.066 0.000 3.085 194 T HA 0.117 4.467 4.350 -0.000 0.000 0.264 194 T C 0.670 175.319 174.700 -0.086 0.000 1.019 194 T CA -0.288 61.771 62.100 -0.069 0.000 0.910 194 T CB -0.168 68.671 68.868 -0.050 0.000 1.059 194 T HN 0.483 nan 8.240 nan 0.000 0.542 195 N N 1.625 120.261 118.700 -0.107 0.000 2.365 195 N HA 0.069 4.809 4.740 -0.000 0.000 0.265 195 N C 1.456 176.877 175.510 -0.148 0.000 1.288 195 N CA 0.590 53.562 53.050 -0.129 0.000 0.869 195 N CB 1.113 39.500 38.487 -0.167 0.000 1.071 195 N HN 0.397 nan 8.380 nan 0.000 0.480 196 A N 3.870 126.619 122.820 -0.118 0.000 1.933 196 A HA -0.125 4.194 4.320 -0.000 0.000 0.218 196 A C 2.082 179.591 177.584 -0.124 0.000 1.175 196 A CA 1.751 53.725 52.037 -0.105 0.000 0.628 196 A CB -0.568 18.386 19.000 -0.076 0.000 0.814 196 A HN 0.775 nan 8.150 nan 0.000 0.444 197 T N -0.284 114.179 114.554 -0.153 0.000 2.708 197 T HA -0.122 4.228 4.350 -0.000 0.000 0.266 197 T C 1.894 176.445 174.700 -0.249 0.000 1.037 197 T CA 1.641 63.638 62.100 -0.170 0.000 1.146 197 T CB -0.452 68.302 68.868 -0.190 0.000 0.865 197 T HN 0.163 nan 8.240 nan 0.000 0.435 198 V N 1.595 121.253 119.914 -0.427 0.000 2.295 198 V HA -0.119 4.001 4.120 -0.000 0.000 0.246 198 V C 2.515 178.437 176.094 -0.287 0.000 1.049 198 V CA 1.488 63.411 62.300 -0.629 0.000 1.024 198 V CB -0.731 30.637 31.823 -0.758 0.000 0.648 198 V HN 0.430 nan 8.190 nan 0.000 0.447 199 L N 0.126 121.224 121.223 -0.208 0.000 2.046 199 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 199 L C 2.455 179.272 176.870 -0.088 0.000 1.077 199 L CA 1.494 56.253 54.840 -0.135 0.000 0.747 199 L CB -0.753 41.237 42.059 -0.115 0.000 0.896 199 L HN 0.375 nan 8.230 nan 0.000 0.432 200 N N -0.643 118.013 118.700 -0.073 0.000 2.244 200 N HA -0.219 4.521 4.740 -0.000 0.000 0.183 200 N C 1.704 177.210 175.510 -0.007 0.000 1.016 200 N CA 1.107 54.131 53.050 -0.044 0.000 0.866 200 N CB -0.334 38.132 38.487 -0.035 0.000 0.980 200 N HN 0.364 nan 8.380 nan 0.000 0.430 201 Y N 1.446 121.685 120.300 -0.102 0.000 2.097 201 Y HA -0.186 4.364 4.550 -0.000 0.000 0.282 201 Y C 2.283 178.152 175.900 -0.051 0.000 1.152 201 Y CA 1.702 59.785 58.100 -0.029 0.000 1.136 201 Y CB -0.112 38.374 38.460 0.043 0.000 0.975 201 Y HN -0.074 nan 8.280 nan 0.000 0.498 202 M N 0.056 119.688 119.600 0.053 0.000 2.086 202 M HA -0.202 4.277 4.480 -0.000 0.000 0.261 202 M C 1.634 177.856 176.300 -0.130 0.000 1.067 202 M CA 1.668 56.921 55.300 -0.078 0.000 1.116 202 M CB -1.064 31.464 32.600 -0.119 0.000 1.348 202 M HN 0.309 nan 8.290 nan 0.000 0.407 203 D N 0.427 120.761 120.400 -0.110 0.000 2.117 203 D HA -0.096 4.544 4.640 -0.000 0.000 0.198 203 D C 1.810 178.025 176.300 -0.141 0.000 0.982 203 D CA 0.905 54.840 54.000 -0.109 0.000 0.828 203 D CB -0.388 40.359 40.800 -0.089 0.000 0.967 203 D HN 0.347 nan 8.370 nan 0.000 0.464 204 N N 0.464 119.067 118.700 -0.162 0.000 2.216 204 N HA -0.101 4.639 4.740 -0.000 0.000 0.183 204 N C 1.857 177.196 175.510 -0.284 0.000 1.017 204 N CA 0.241 53.168 53.050 -0.204 0.000 0.861 204 N CB -0.102 38.283 38.487 -0.170 0.000 0.986 204 N HN 0.126 nan 8.380 nan 0.000 0.428 205 L N 2.181 123.216 121.223 -0.313 0.000 2.056 205 L HA -0.019 4.321 4.340 -0.000 0.000 0.207 205 L C 1.495 178.251 176.870 -0.189 0.000 1.078 205 L CA 1.540 56.204 54.840 -0.294 0.000 0.749 205 L CB -0.974 40.877 42.059 -0.345 0.000 0.901 205 L HN 0.039 nan 8.230 nan 0.000 0.433 206 N N -0.159 118.452 118.700 -0.150 0.000 2.443 206 N HA -0.056 4.684 4.740 -0.000 0.000 0.184 206 N C 1.345 176.776 175.510 -0.132 0.000 1.037 206 N CA 1.128 54.117 53.050 -0.102 0.000 0.896 206 N CB -0.108 38.334 38.487 -0.075 0.000 0.959 206 N HN 0.480 nan 8.380 nan 0.000 0.442 207 A N -0.034 122.672 122.820 -0.189 0.000 2.430 207 A HA 0.170 4.490 4.320 -0.000 0.000 0.243 207 A C 0.324 177.718 177.584 -0.316 0.000 1.254 207 A CA -0.308 51.605 52.037 -0.206 0.000 0.914 207 A CB 0.039 18.931 19.000 -0.180 0.000 0.998 207 A HN 0.148 nan 8.150 nan 0.000 0.515 208 N N 0.700 119.135 118.700 -0.442 0.000 2.708 208 N HA -0.164 4.576 4.740 -0.000 0.000 0.249 208 N C -0.574 174.239 175.510 -1.162 0.000 1.097 208 N CA 1.290 53.807 53.050 -0.887 0.000 0.710 208 N CB -0.930 37.232 38.487 -0.540 0.000 1.032 208 N HN 0.612 nan 8.380 nan 0.000 0.551 209 D N -0.067 119.876 120.400 -0.762 0.000 2.564 209 D HA 0.184 4.824 4.640 -0.000 0.000 0.226 209 D C 0.864 176.926 176.300 -0.396 0.000 1.149 209 D CA -0.530 53.176 54.000 -0.491 0.000 0.994 209 D CB -0.429 40.209 40.800 -0.269 0.000 1.029 209 D HN 0.066 nan 8.370 nan 0.000 0.517 210 F N 0.420 120.303 119.950 -0.112 0.000 2.259 210 F HA -0.040 4.487 4.527 -0.000 0.000 0.298 210 F C 2.019 177.824 175.800 0.007 0.000 1.088 210 F CA 0.316 58.254 58.000 -0.103 0.000 1.358 210 F CB -0.259 38.735 39.000 -0.009 0.000 1.040 210 F HN 0.182 nan 8.300 nan 0.000 0.505 211 D N -0.297 120.194 120.400 0.152 0.000 2.144 211 D HA -0.118 4.522 4.640 -0.000 0.000 0.199 211 D C 2.244 178.601 176.300 0.095 0.000 0.984 211 D CA 1.733 55.805 54.000 0.121 0.000 0.834 211 D CB -0.680 40.164 40.800 0.073 0.000 0.955 211 D HN 0.197 nan 8.370 nan 0.000 0.465 212 T N 1.019 115.598 114.554 0.041 0.000 2.812 212 T HA -0.074 4.275 4.350 -0.000 0.000 0.264 212 T C 1.890 176.637 174.700 0.078 0.000 1.042 212 T CA 0.240 62.362 62.100 0.036 0.000 1.140 212 T CB -0.224 68.633 68.868 -0.018 0.000 0.870 212 T HN 0.017 nan 8.240 nan 0.000 0.445 213 L N 1.204 122.462 121.223 0.060 0.000 2.042 213 L HA 0.039 4.379 4.340 -0.000 0.000 0.210 213 L C 2.098 179.189 176.870 0.369 0.000 1.076 213 L CA 1.445 56.350 54.840 0.108 0.000 0.749 213 L CB -0.737 41.246 42.059 -0.127 0.000 0.893 213 L HN 0.153 nan 8.230 nan 0.000 0.432 214 I N -0.158 120.635 120.570 0.372 0.000 2.493 214 I HA -0.221 3.949 4.170 -0.000 0.000 0.254 214 I C 2.200 178.562 176.117 0.409 0.000 1.160 214 I CA 1.273 62.839 61.300 0.443 0.000 1.445 214 I CB -0.428 37.745 38.000 0.288 0.000 1.086 214 I HN 0.405 nan 8.210 nan 0.000 0.433 215 E N -0.161 120.207 120.200 0.279 0.000 2.409 215 E HA -0.130 4.219 4.350 -0.000 0.000 0.198 215 E C 2.025 178.756 176.600 0.219 0.000 1.024 215 E CA 0.612 57.138 56.400 0.211 0.000 0.861 215 E CB -0.151 29.627 29.700 0.131 0.000 0.788 215 E HN 0.514 nan 8.360 nan 0.000 0.521 216 L N -0.016 121.372 121.223 0.276 0.000 2.478 216 L HA 0.028 4.368 4.340 -0.000 0.000 0.223 216 L C 0.539 177.464 176.870 0.093 0.000 1.140 216 L CA 0.200 55.128 54.840 0.147 0.000 0.842 216 L CB -0.032 42.088 42.059 0.101 0.000 0.953 216 L HN 0.011 nan 8.230 nan 0.000 0.452 217 F N -0.027 120.025 119.950 0.171 0.000 2.377 217 F HA 0.195 4.722 4.527 -0.000 0.000 0.328 217 F C 1.337 177.220 175.800 0.139 0.000 1.094 217 F CA -0.953 57.147 58.000 0.166 0.000 1.093 217 F CB 1.065 40.167 39.000 0.170 0.000 1.214 217 F HN -0.141 nan 8.300 nan 0.000 0.518 218 T N -1.709 113.039 114.554 0.324 0.000 2.860 218 T HA 0.082 4.431 4.350 -0.000 0.000 0.299 218 T C 1.299 176.156 174.700 0.262 0.000 1.045 218 T CA -0.183 62.081 62.100 0.273 0.000 1.071 218 T CB 1.129 70.197 68.868 0.334 0.000 0.985 218 T HN 0.717 nan 8.240 nan 0.000 0.537 219 S N 0.704 116.524 115.700 0.200 0.000 2.400 219 S HA -0.177 4.293 4.470 -0.000 0.000 0.232 219 S C 1.188 175.873 174.600 0.142 0.000 1.025 219 S CA 1.212 59.504 58.200 0.152 0.000 0.993 219 S CB -0.656 62.617 63.200 0.122 0.000 0.808 219 S HN 0.930 nan 8.310 nan 0.000 0.478 220 D N 0.978 121.490 120.400 0.187 0.000 2.402 220 D HA 0.295 4.935 4.640 -0.000 0.000 0.216 220 D C 0.809 177.170 176.300 0.101 0.000 1.128 220 D CA -0.036 54.059 54.000 0.158 0.000 0.833 220 D CB -0.577 40.355 40.800 0.220 0.000 0.971 220 D HN 0.436 nan 8.370 nan 0.000 0.503 221 G N -0.146 108.740 108.800 0.143 0.000 2.606 221 G HA2 0.513 4.473 3.960 -0.000 0.000 0.252 221 G HA3 0.513 4.473 3.960 -0.000 0.000 0.252 221 G C -0.515 174.413 174.900 0.046 0.000 1.206 221 G CA -0.079 45.073 45.100 0.086 0.000 0.861 221 G HN 0.411 nan 8.290 nan 0.000 0.561 222 A N -0.134 122.711 122.820 0.042 0.000 2.515 222 A HA 0.756 5.076 4.320 -0.000 0.000 0.296 222 A C -1.172 176.405 177.584 -0.012 0.000 1.094 222 A CA -0.639 51.398 52.037 0.000 0.000 0.718 222 A CB 1.858 20.878 19.000 0.033 0.000 1.307 222 A HN 1.157 nan 8.150 nan 0.000 0.408 223 L N 0.538 121.672 121.223 -0.148 0.000 2.385 223 L HA 0.637 4.977 4.340 -0.000 0.000 0.273 223 L C -0.532 176.153 176.870 -0.308 0.000 0.990 223 L CA -0.308 54.407 54.840 -0.208 0.000 0.821 223 L CB 1.843 43.831 42.059 -0.117 0.000 1.279 223 L HN 0.835 nan 8.230 nan 0.000 0.412 224 Q N 6.584 126.168 119.800 -0.361 0.000 2.381 224 Q HA 0.497 4.837 4.340 -0.000 0.000 0.263 224 Q C -2.521 173.336 176.000 -0.238 0.000 1.030 224 Q CA -1.963 53.689 55.803 -0.253 0.000 0.772 224 Q CB 1.702 30.368 28.738 -0.121 0.000 1.232 224 Q HN 0.381 nan 8.270 nan 0.000 0.476 225 P HA 0.178 nan 4.420 nan 0.000 0.274 225 P C -2.628 174.566 177.300 -0.178 0.000 1.246 225 P CA -1.436 61.571 63.100 -0.156 0.000 0.795 225 P CB -0.051 31.576 31.700 -0.122 0.000 1.006 226 P HA 0.005 nan 4.420 nan 0.000 0.260 226 P C -0.438 176.661 177.300 -0.334 0.000 1.185 226 P CA 0.650 63.447 63.100 -0.505 0.000 0.763 226 P CB -0.582 30.808 31.700 -0.517 0.000 0.776 227 F N 0.268 120.204 119.950 -0.022 0.000 3.034 227 F HA -0.247 4.280 4.527 -0.000 0.000 0.286 227 F C 0.644 176.435 175.800 -0.014 0.000 0.804 227 F CA 0.903 58.895 58.000 -0.013 0.000 1.161 227 F CB -2.222 36.773 39.000 -0.009 0.000 1.317 227 F HN 0.355 nan 8.300 nan 0.000 0.453 228 Q N -0.036 119.799 119.800 0.057 0.000 2.416 228 Q HA 0.594 4.934 4.340 -0.000 0.000 0.279 228 Q C 0.497 176.489 176.000 -0.013 0.000 1.101 228 Q CA -1.034 54.780 55.803 0.019 0.000 0.830 228 Q CB 1.574 30.294 28.738 -0.029 0.000 1.402 228 Q HN 0.013 nan 8.270 nan 0.000 0.445 229 R N 0.727 121.214 120.500 -0.021 0.000 2.679 229 R HA 0.378 4.718 4.340 -0.000 0.000 0.269 229 R C -2.125 174.143 176.300 -0.055 0.000 1.076 229 R CA -1.907 54.181 56.100 -0.020 0.000 1.160 229 R CB -1.017 29.272 30.300 -0.018 0.000 1.054 229 R HN 0.344 nan 8.270 nan 0.000 0.507 230 P HA 0.081 nan 4.420 nan 0.000 0.266 230 P C -0.290 176.947 177.300 -0.105 0.000 1.195 230 P CA 0.400 63.487 63.100 -0.020 0.000 0.768 230 P CB 0.332 32.095 31.700 0.105 0.000 0.838 231 I N 2.926 123.377 120.570 -0.198 0.000 2.315 231 I HA 0.196 4.366 4.170 -0.000 0.000 0.291 231 I C -0.151 175.857 176.117 -0.183 0.000 1.006 231 I CA -0.620 60.539 61.300 -0.234 0.000 1.265 231 I CB 1.025 38.782 38.000 -0.406 0.000 1.387 231 I HN -0.027 nan 8.210 nan 0.000 0.475 232 V N 5.662 125.500 119.914 -0.127 0.000 2.417 232 V HA 0.860 4.979 4.120 -0.000 0.000 0.291 232 V C 0.430 176.474 176.094 -0.083 0.000 1.024 232 V CA -0.437 61.810 62.300 -0.089 0.000 0.861 232 V CB 1.010 32.803 31.823 -0.049 0.000 0.985 232 V HN 1.072 nan 8.190 nan 0.000 0.436 233 G N 4.239 112.996 108.800 -0.072 0.000 2.675 233 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.686 233 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.686 233 G C 0.078 174.922 174.900 -0.093 0.000 1.215 233 G CA -0.112 44.962 45.100 -0.043 0.000 0.777 233 G HN 0.653 nan 8.290 nan 0.000 0.638 234 K N 0.108 120.479 120.400 -0.048 0.000 2.063 234 K HA -0.132 4.187 4.320 -0.000 0.000 0.208 234 K C 2.298 178.847 176.600 -0.084 0.000 1.048 234 K CA 1.771 58.015 56.287 -0.072 0.000 0.928 234 K CB -0.038 32.473 32.500 0.018 0.000 0.713 234 K HN 0.680 nan 8.250 nan 0.000 0.442 235 E N 0.997 121.168 120.200 -0.048 0.000 2.038 235 E HA -0.232 4.118 4.350 -0.000 0.000 0.195 235 E C 1.665 178.218 176.600 -0.078 0.000 1.000 235 E CA 1.391 57.766 56.400 -0.043 0.000 0.803 235 E CB 0.086 29.773 29.700 -0.022 0.000 0.750 235 E HN 0.229 nan 8.360 nan 0.000 0.448 236 N N 0.019 118.659 118.700 -0.099 0.000 2.216 236 N HA -0.109 4.631 4.740 -0.000 0.000 0.183 236 N C 1.869 177.266 175.510 -0.189 0.000 1.017 236 N CA 0.970 53.950 53.050 -0.117 0.000 0.861 236 N CB -0.182 38.238 38.487 -0.113 0.000 0.986 236 N HN 0.070 nan 8.380 nan 0.000 0.428 237 V N 1.205 120.940 119.914 -0.298 0.000 2.358 237 V HA -0.129 3.991 4.120 -0.000 0.000 0.246 237 V C 2.299 178.030 176.094 -0.605 0.000 1.047 237 V CA 0.865 62.842 62.300 -0.538 0.000 1.035 237 V CB -0.459 30.908 31.823 -0.759 0.000 0.658 237 V HN 0.177 nan 8.190 nan 0.000 0.452 238 L N 0.494 121.527 121.223 -0.317 0.000 2.046 238 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 238 L C 2.549 179.354 176.870 -0.108 0.000 1.077 238 L CA 2.071 56.849 54.840 -0.103 0.000 0.747 238 L CB -0.763 41.307 42.059 0.019 0.000 0.896 238 L HN 0.221 nan 8.230 nan 0.000 0.432 239 R N -1.469 118.969 120.500 -0.103 0.000 2.091 239 R HA -0.255 4.085 4.340 -0.000 0.000 0.238 239 R C 2.351 178.597 176.300 -0.090 0.000 1.136 239 R CA 2.025 58.081 56.100 -0.073 0.000 0.959 239 R CB -0.620 29.655 30.300 -0.042 0.000 0.856 239 R HN 0.426 nan 8.270 nan 0.000 0.437 240 F N 0.542 120.330 119.950 -0.270 0.000 2.134 240 F HA -0.183 4.344 4.527 -0.000 0.000 0.299 240 F C 1.537 177.189 175.800 -0.245 0.000 1.097 240 F CA 1.337 59.180 58.000 -0.262 0.000 1.264 240 F CB -0.362 38.443 39.000 -0.326 0.000 1.001 240 F HN -0.050 nan 8.300 nan 0.000 0.479 241 F N 1.023 120.755 119.950 -0.362 0.000 2.095 241 F HA -0.172 4.355 4.527 -0.000 0.000 0.298 241 F C 2.612 177.744 175.800 -1.113 0.000 1.104 241 F CA 1.743 59.290 58.000 -0.755 0.000 1.232 241 F CB -1.336 37.241 39.000 -0.705 0.000 0.987 241 F HN -0.080 nan 8.300 nan 0.000 0.475 242 R N -0.116 120.033 120.500 -0.585 0.000 2.115 242 R HA -0.111 4.229 4.340 -0.000 0.000 0.230 242 R C 2.019 178.152 176.300 -0.278 0.000 1.111 242 R CA 1.389 57.217 56.100 -0.453 0.000 0.976 242 R CB -0.322 29.878 30.300 -0.166 0.000 0.870 242 R HN 0.390 nan 8.270 nan 0.000 0.445 243 E N -0.184 119.862 120.200 -0.257 0.000 2.190 243 E HA -0.081 4.269 4.350 -0.000 0.000 0.191 243 E C 1.136 177.618 176.600 -0.198 0.000 0.978 243 E CA 0.756 57.053 56.400 -0.170 0.000 0.839 243 E CB 0.391 30.025 29.700 -0.110 0.000 0.787 243 E HN 0.376 nan 8.360 nan 0.000 0.473 244 E N -1.159 118.825 120.200 -0.360 0.000 2.536 244 E HA 0.101 4.451 4.350 -0.000 0.000 0.220 244 E C 0.601 177.021 176.600 -0.300 0.000 0.876 244 E CA 0.029 56.220 56.400 -0.348 0.000 1.190 244 E CB 0.987 30.349 29.700 -0.564 0.000 1.191 244 E HN 0.114 nan 8.360 nan 0.000 0.557 245 C N 2.193 121.291 119.300 -0.336 0.000 2.760 245 C HA 0.278 4.738 4.460 -0.000 0.000 0.293 245 C C 0.534 175.570 174.990 0.077 0.000 1.383 245 C CA -0.484 58.453 59.018 -0.135 0.000 1.771 245 C CB -1.011 26.680 27.740 -0.082 0.000 2.353 245 C HN 0.256 nan 8.230 nan 0.000 0.578 246 Q N 1.655 121.502 119.800 0.079 0.000 2.293 246 Q HA 0.203 4.543 4.340 -0.000 0.000 0.251 246 Q C 0.023 176.063 176.000 0.067 0.000 0.930 246 Q CA 0.085 56.000 55.803 0.187 0.000 0.893 246 Q CB 0.481 29.295 28.738 0.126 0.000 1.215 246 Q HN 0.380 nan 8.270 nan 0.000 0.425 247 N N 0.373 119.099 118.700 0.044 0.000 2.776 247 N HA -0.171 4.569 4.740 -0.000 0.000 0.250 247 N C -0.888 174.629 175.510 0.011 0.000 1.112 247 N CA 0.651 53.694 53.050 -0.011 0.000 0.733 247 N CB -1.514 36.938 38.487 -0.059 0.000 1.097 247 N HN 0.511 nan 8.380 nan 0.000 0.558 248 L N 0.246 121.498 121.223 0.048 0.000 2.453 248 L HA 0.274 4.614 4.340 -0.000 0.000 0.261 248 L C 1.002 177.908 176.870 0.061 0.000 1.179 248 L CA 0.032 54.918 54.840 0.076 0.000 0.813 248 L CB 0.609 42.738 42.059 0.116 0.000 1.110 248 L HN 0.010 nan 8.230 nan 0.000 0.466 249 K N 2.057 122.508 120.400 0.085 0.000 2.535 249 K HA 0.452 4.771 4.320 -0.000 0.000 0.253 249 K C -1.611 175.065 176.600 0.127 0.000 0.953 249 K CA -0.688 55.645 56.287 0.077 0.000 0.863 249 K CB 1.016 33.552 32.500 0.061 0.000 1.111 249 K HN 0.279 nan 8.250 nan 0.000 0.431 250 L N 5.737 127.039 121.223 0.132 0.000 2.276 250 L HA 0.405 4.745 4.340 -0.000 0.000 0.286 250 L C -0.390 176.562 176.870 0.138 0.000 1.061 250 L CA -0.112 54.857 54.840 0.216 0.000 0.807 250 L CB 1.258 43.441 42.059 0.207 0.000 1.177 250 L HN 0.578 nan 8.230 nan 0.000 0.429 251 I N 5.424 126.113 120.570 0.199 0.000 2.833 251 I HA 0.275 4.445 4.170 -0.000 0.000 0.286 251 I C -2.175 174.032 176.117 0.151 0.000 1.287 251 I CA -1.383 59.992 61.300 0.125 0.000 1.046 251 I CB 0.649 38.714 38.000 0.109 0.000 1.612 251 I HN 0.401 nan 8.210 nan 0.000 0.585 252 P HA 0.170 nan 4.420 nan 0.000 0.271 252 P C -0.119 177.211 177.300 0.050 0.000 1.218 252 P CA 0.117 63.238 63.100 0.034 0.000 0.780 252 P CB 1.764 33.324 31.700 -0.234 0.000 0.901 253 E N 1.332 121.583 120.200 0.085 0.000 2.378 253 E HA 0.160 4.510 4.350 -0.000 0.000 0.200 253 E C 0.384 177.004 176.600 0.034 0.000 0.882 253 E CA 0.140 56.573 56.400 0.056 0.000 1.061 253 E CB 0.472 30.215 29.700 0.071 0.000 1.049 253 E HN 0.406 nan 8.360 nan 0.000 0.494 254 R N -0.556 119.971 120.500 0.045 0.000 2.710 254 R HA 0.628 4.968 4.340 -0.000 0.000 0.270 254 R C -0.810 175.505 176.300 0.026 0.000 1.021 254 R CA -0.579 55.536 56.100 0.026 0.000 0.889 254 R CB 2.275 32.591 30.300 0.028 0.000 1.243 254 R HN 0.145 nan 8.270 nan 0.000 0.464 255 G N 0.010 108.815 108.800 0.008 0.000 2.721 255 G HA2 0.631 4.591 3.960 -0.000 0.000 0.296 255 G HA3 0.631 4.591 3.960 -0.000 0.000 0.296 255 G C -1.885 173.015 174.900 -0.000 0.000 1.383 255 G CA -0.465 44.633 45.100 -0.002 0.000 0.788 255 G HN 0.381 nan 8.290 nan 0.000 0.500 256 V N -0.781 119.132 119.914 -0.002 0.000 2.932 256 V HA 0.800 4.920 4.120 -0.000 0.000 0.307 256 V C -1.068 175.086 176.094 0.099 0.000 1.147 256 V CA -0.367 61.960 62.300 0.045 0.000 0.951 256 V CB 2.282 34.140 31.823 0.059 0.000 1.031 256 V HN 0.969 nan 8.190 nan 0.000 0.426 257 T N 5.922 120.545 114.554 0.115 0.000 2.841 257 T HA 0.677 5.026 4.350 -0.000 0.000 0.285 257 T C -1.038 173.750 174.700 0.147 0.000 0.991 257 T CA -0.471 61.708 62.100 0.132 0.000 0.966 257 T CB 1.411 70.317 68.868 0.063 0.000 0.962 257 T HN 0.792 nan 8.240 nan 0.000 0.438 258 E N 2.909 123.216 120.200 0.178 0.000 2.340 258 E HA 0.427 4.777 4.350 -0.000 0.000 0.273 258 E C -2.695 173.967 176.600 0.103 0.000 0.891 258 E CA -2.424 54.053 56.400 0.129 0.000 0.757 258 E CB 2.404 32.180 29.700 0.126 0.000 1.231 258 E HN 0.312 nan 8.360 nan 0.000 0.439 259 P HA 0.183 nan 4.420 nan 0.000 0.274 259 P C -1.175 176.184 177.300 0.098 0.000 1.231 259 P CA -0.064 63.088 63.100 0.087 0.000 0.790 259 P CB 1.176 32.917 31.700 0.068 0.000 0.951 260 A N 1.966 124.880 122.820 0.157 0.000 2.414 260 A HA 0.475 4.795 4.320 -0.000 0.000 0.278 260 A C -0.234 177.489 177.584 0.232 0.000 1.228 260 A CA -0.793 51.367 52.037 0.205 0.000 0.857 260 A CB 0.528 19.695 19.000 0.278 0.000 1.389 260 A HN 0.530 nan 8.150 nan 0.000 0.452 261 E N 0.600 120.939 120.200 0.232 0.000 2.404 261 E HA 0.262 4.612 4.350 -0.000 0.000 0.261 261 E C -0.896 175.811 176.600 0.178 0.000 1.074 261 E CA 0.372 56.799 56.400 0.045 0.000 0.917 261 E CB 0.154 29.658 29.700 -0.327 0.000 0.965 261 E HN 0.484 nan 8.360 nan 0.000 0.433 262 D N 1.040 121.497 120.400 0.096 0.000 2.870 262 D HA -0.186 4.454 4.640 -0.000 0.000 0.228 262 D C 0.713 177.234 176.300 0.368 0.000 1.147 262 D CA 1.397 55.508 54.000 0.184 0.000 0.757 262 D CB -1.552 39.322 40.800 0.123 0.000 1.091 262 D HN 0.895 nan 8.370 nan 0.000 0.429 263 G N -1.528 107.436 108.800 0.273 0.000 2.162 263 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.260 263 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.260 263 G C 0.314 175.346 174.900 0.220 0.000 0.976 263 G CA 0.298 45.518 45.100 0.200 0.000 0.655 263 G HN 0.389 nan 8.290 nan 0.000 0.533 264 F N 0.977 120.974 119.950 0.078 0.000 2.399 264 F HA 0.645 5.172 4.527 -0.000 0.000 0.313 264 F C 1.180 177.006 175.800 0.043 0.000 1.202 264 F CA 0.313 58.339 58.000 0.043 0.000 1.192 264 F CB 1.108 40.116 39.000 0.014 0.000 1.256 264 F HN -0.038 nan 8.300 nan 0.000 0.558 265 T N 0.798 115.461 114.554 0.182 0.000 2.886 265 T HA 0.426 4.776 4.350 -0.000 0.000 0.292 265 T C -1.117 173.687 174.700 0.173 0.000 1.012 265 T CA -0.915 61.267 62.100 0.136 0.000 0.982 265 T CB 1.644 70.549 68.868 0.062 0.000 1.018 265 T HN 0.511 nan 8.240 nan 0.000 0.451 266 Q N 2.573 122.486 119.800 0.188 0.000 2.333 266 Q HA 0.805 5.144 4.340 -0.000 0.000 0.267 266 Q C -1.346 174.924 176.000 0.451 0.000 1.012 266 Q CA -0.883 55.090 55.803 0.284 0.000 0.824 266 Q CB 1.637 30.442 28.738 0.111 0.000 1.290 266 Q HN 0.585 nan 8.270 nan 0.000 0.449 267 I N 2.016 122.894 120.570 0.513 0.000 2.533 267 I HA 0.422 4.592 4.170 -0.000 0.000 0.290 267 I C -0.883 175.346 176.117 0.187 0.000 1.056 267 I CA -0.817 60.684 61.300 0.334 0.000 1.057 267 I CB 2.393 40.471 38.000 0.130 0.000 1.240 267 I HN 0.650 nan 8.210 nan 0.000 0.423 268 K N 5.930 126.177 120.400 -0.255 0.000 2.292 268 K HA 0.752 5.072 4.320 -0.000 0.000 0.257 268 K C -1.711 174.822 176.600 -0.111 0.000 0.940 268 K CA -0.477 55.533 56.287 -0.461 0.000 0.811 268 K CB 1.983 33.717 32.500 -1.277 0.000 1.120 268 K HN 0.417 nan 8.250 nan 0.000 0.428 269 V N 2.987 122.960 119.914 0.097 0.000 2.680 269 V HA 0.439 4.559 4.120 -0.000 0.000 0.309 269 V C -0.260 176.016 176.094 0.304 0.000 1.052 269 V CA -0.719 61.691 62.300 0.184 0.000 0.908 269 V CB 1.891 33.841 31.823 0.212 0.000 1.001 269 V HN 1.022 nan 8.190 nan 0.000 0.431 270 T N 0.701 115.390 114.554 0.224 0.000 2.908 270 T HA 0.978 5.328 4.350 -0.000 0.000 0.290 270 T C -0.007 174.873 174.700 0.301 0.000 1.034 270 T CA -0.008 62.231 62.100 0.232 0.000 1.010 270 T CB 2.189 71.109 68.868 0.088 0.000 1.068 270 T HN 1.341 nan 8.240 nan 0.000 0.481 271 G N 1.063 110.043 108.800 0.299 0.000 2.441 271 G HA2 0.496 4.455 3.960 -0.000 0.000 0.225 271 G HA3 0.496 4.455 3.960 -0.000 0.000 0.225 271 G C -1.974 173.046 174.900 0.200 0.000 1.200 271 G CA -0.977 44.290 45.100 0.279 0.000 0.947 271 G HN 0.816 nan 8.290 nan 0.000 0.484 272 K N -0.862 119.675 120.400 0.228 0.000 2.395 272 K HA 0.768 5.088 4.320 -0.000 0.000 0.247 272 K C -1.385 175.342 176.600 0.210 0.000 0.973 272 K CA -0.794 55.581 56.287 0.148 0.000 0.828 272 K CB 2.983 35.546 32.500 0.105 0.000 1.272 272 K HN 0.325 nan 8.250 nan 0.000 0.439 273 V N 1.814 121.809 119.914 0.135 0.000 2.789 273 V HA 0.293 4.413 4.120 -0.000 0.000 0.311 273 V C -1.060 175.109 176.094 0.125 0.000 1.073 273 V CA -0.948 61.450 62.300 0.164 0.000 0.921 273 V CB 2.020 33.932 31.823 0.148 0.000 1.009 273 V HN 0.700 nan 8.190 nan 0.000 0.426 274 Q N 1.179 121.059 119.800 0.134 0.000 2.312 274 Q HA 0.559 4.899 4.340 -0.000 0.000 0.263 274 Q C -0.351 175.740 176.000 0.152 0.000 0.995 274 Q CA -0.419 55.465 55.803 0.135 0.000 0.853 274 Q CB 2.322 31.129 28.738 0.115 0.000 1.300 274 Q HN 0.787 nan 8.270 nan 0.000 0.448 275 T N 1.222 115.898 114.554 0.203 0.000 2.882 275 T HA 0.282 4.631 4.350 -0.000 0.000 0.287 275 T C -1.691 173.122 174.700 0.188 0.000 0.992 275 T CA -2.280 59.959 62.100 0.231 0.000 1.076 275 T CB 0.714 69.797 68.868 0.359 0.000 0.961 275 T HN 0.355 nan 8.240 nan 0.000 0.490 276 P HA -0.027 nan 4.420 nan 0.000 0.223 276 P C 0.822 178.039 177.300 -0.139 0.000 1.144 276 P CA 0.939 63.993 63.100 -0.077 0.000 0.783 276 P CB -0.060 31.518 31.700 -0.203 0.000 0.771 277 W N -1.267 120.003 121.300 -0.050 0.000 2.425 277 W HA 0.014 4.674 4.660 -0.000 0.000 0.277 277 W C 1.489 177.678 176.519 -0.549 0.000 1.231 277 W CA 0.521 57.698 57.345 -0.279 0.000 1.248 277 W CB -0.423 28.884 29.460 -0.255 0.000 1.117 277 W HN -0.119 nan 8.180 nan 0.000 0.568 278 F N -1.871 118.219 119.950 0.234 0.000 2.880 278 F HA 0.378 4.904 4.527 -0.000 0.000 0.346 278 F C 1.812 177.668 175.800 0.093 0.000 1.054 278 F CA 0.351 58.444 58.000 0.155 0.000 1.151 278 F CB -0.287 38.798 39.000 0.141 0.000 1.066 278 F HN -0.097 nan 8.300 nan 0.000 0.566 279 G N 1.142 110.068 108.800 0.210 0.000 2.596 279 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.295 279 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.295 279 G C 1.361 176.344 174.900 0.138 0.000 1.240 279 G CA 0.076 45.253 45.100 0.129 0.000 0.985 279 G HN 0.624 nan 8.290 nan 0.000 0.555 280 G N 0.055 108.914 108.800 0.098 0.000 2.848 280 G HA2 0.048 4.008 3.960 -0.000 0.000 0.208 280 G HA3 0.048 4.008 3.960 -0.000 0.000 0.208 280 G C 1.322 176.273 174.900 0.085 0.000 1.152 280 G CA 1.250 46.399 45.100 0.082 0.000 0.789 280 G HN 0.607 nan 8.290 nan 0.000 0.531 281 N N -0.029 118.741 118.700 0.116 0.000 2.459 281 N HA -0.022 4.718 4.740 -0.000 0.000 0.181 281 N C -0.002 175.549 175.510 0.069 0.000 1.046 281 N CA 0.512 53.625 53.050 0.105 0.000 0.904 281 N CB 0.745 39.324 38.487 0.152 0.000 0.964 281 N HN 0.124 nan 8.380 nan 0.000 0.444 282 V N 0.324 120.285 119.914 0.078 0.000 2.447 282 V HA 0.500 4.620 4.120 -0.000 0.000 0.292 282 V C 0.123 176.240 176.094 0.038 0.000 1.021 282 V CA -1.098 61.203 62.300 0.001 0.000 0.850 282 V CB 1.472 33.222 31.823 -0.122 0.000 1.005 282 V HN 0.039 nan 8.190 nan 0.000 0.426 283 G N 4.791 113.606 108.800 0.025 0.000 2.377 283 G HA2 0.608 4.568 3.960 -0.000 0.000 0.316 283 G HA3 0.608 4.568 3.960 -0.000 0.000 0.316 283 G C -0.434 174.479 174.900 0.022 0.000 1.115 283 G CA -0.572 44.552 45.100 0.040 0.000 0.952 283 G HN 0.577 nan 8.290 nan 0.000 0.441 284 M N 2.518 122.133 119.600 0.026 0.000 2.185 284 M HA 0.167 4.647 4.480 -0.000 0.000 0.357 284 M C -0.041 176.252 176.300 -0.011 0.000 1.260 284 M CA -0.511 54.790 55.300 0.002 0.000 1.124 284 M CB 0.870 33.472 32.600 0.002 0.000 1.600 284 M HN 0.321 nan 8.290 nan 0.000 0.467 285 N N 4.228 122.914 118.700 -0.023 0.000 2.430 285 N HA 0.369 5.109 4.740 -0.000 0.000 0.265 285 N C -1.003 174.446 175.510 -0.102 0.000 1.100 285 N CA 0.192 53.221 53.050 -0.035 0.000 0.961 285 N CB 0.986 39.463 38.487 -0.017 0.000 1.075 285 N HN 0.453 nan 8.380 nan 0.000 0.478 286 I N 1.027 121.496 120.570 -0.169 0.000 2.730 286 I HA 0.486 4.656 4.170 -0.000 0.000 0.298 286 I C -0.155 175.719 176.117 -0.405 0.000 1.089 286 I CA -0.964 60.102 61.300 -0.389 0.000 1.041 286 I CB 1.769 39.370 38.000 -0.666 0.000 1.235 286 I HN 0.332 nan 8.210 nan 0.000 0.423 287 A N 5.930 128.497 122.820 -0.423 0.000 2.350 287 A HA 0.765 5.084 4.320 -0.000 0.000 0.324 287 A C -1.490 175.857 177.584 -0.395 0.000 1.118 287 A CA -0.600 51.283 52.037 -0.257 0.000 0.783 287 A CB 1.281 20.198 19.000 -0.138 0.000 1.236 287 A HN 0.679 nan 8.150 nan 0.000 0.457 288 W N 1.374 122.606 121.300 -0.113 0.000 2.529 288 W HA 0.500 5.160 4.660 -0.000 0.000 0.321 288 W C -0.256 176.110 176.519 -0.255 0.000 1.047 288 W CA -0.526 56.672 57.345 -0.246 0.000 1.216 288 W CB 1.674 31.003 29.460 -0.218 0.000 1.357 288 W HN 0.650 nan 8.180 nan 0.000 0.489 289 R N 2.874 123.293 120.500 -0.136 0.000 2.388 289 R HA 0.407 4.747 4.340 -0.000 0.000 0.314 289 R C -1.108 175.170 176.300 -0.037 0.000 0.959 289 R CA -0.661 55.457 56.100 0.030 0.000 0.851 289 R CB 1.230 31.652 30.300 0.203 0.000 1.168 289 R HN 0.225 nan 8.270 nan 0.000 0.472 290 F N 2.737 122.770 119.950 0.138 0.000 2.421 290 F HA 0.384 4.910 4.527 -0.000 0.000 0.337 290 F C -0.026 175.886 175.800 0.187 0.000 1.105 290 F CA -1.053 56.988 58.000 0.068 0.000 1.049 290 F CB 1.363 40.337 39.000 -0.043 0.000 1.139 290 F HN 0.204 nan 8.300 nan 0.000 0.479 291 L N 5.313 126.758 121.223 0.370 0.000 2.316 291 L HA 0.567 4.907 4.340 -0.000 0.000 0.280 291 L C -1.369 175.676 176.870 0.292 0.000 1.006 291 L CA -0.400 54.629 54.840 0.315 0.000 0.836 291 L CB 0.806 43.029 42.059 0.272 0.000 1.221 291 L HN 0.467 nan 8.230 nan 0.000 0.418 292 L N 4.636 125.967 121.223 0.180 0.000 2.317 292 L HA 0.553 4.893 4.340 -0.000 0.000 0.281 292 L C 0.109 176.801 176.870 -0.297 0.000 1.024 292 L CA -0.985 53.858 54.840 0.004 0.000 0.810 292 L CB 1.540 43.569 42.059 -0.050 0.000 1.240 292 L HN 0.726 nan 8.230 nan 0.000 0.427 293 N N 3.234 121.594 118.700 -0.566 0.000 2.294 293 N HA 0.198 4.938 4.740 -0.000 0.000 0.248 293 N C -2.213 172.887 175.510 -0.683 0.000 1.300 293 N CA -1.682 50.593 53.050 -1.291 0.000 0.925 293 N CB -0.123 37.833 38.487 -0.886 0.000 1.188 293 N HN 0.194 nan 8.380 nan 0.000 0.512 294 P HA -0.041 nan 4.420 nan 0.000 0.222 294 P C 0.250 177.450 177.300 -0.167 0.000 1.147 294 P CA 1.328 64.275 63.100 -0.253 0.000 0.790 294 P CB 0.168 31.777 31.700 -0.151 0.000 0.780 295 E N -1.677 118.421 120.200 -0.169 0.000 2.489 295 E HA 0.217 4.566 4.350 -0.000 0.000 0.193 295 E C 1.439 177.980 176.600 -0.099 0.000 1.057 295 E CA 0.672 57.010 56.400 -0.103 0.000 0.866 295 E CB -0.731 28.925 29.700 -0.072 0.000 0.916 295 E HN 0.149 nan 8.360 nan 0.000 0.500 296 G N 0.460 109.180 108.800 -0.134 0.000 2.157 296 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.239 296 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.239 296 G C 0.101 174.939 174.900 -0.102 0.000 0.982 296 G CA -0.167 44.864 45.100 -0.116 0.000 0.650 296 G HN 0.017 nan 8.290 nan 0.000 0.527 297 K N 0.388 120.732 120.400 -0.092 0.000 2.185 297 K HA 0.467 4.787 4.320 -0.000 0.000 0.271 297 K C 0.937 177.512 176.600 -0.042 0.000 1.013 297 K CA -0.659 55.600 56.287 -0.047 0.000 0.943 297 K CB 1.021 33.528 32.500 0.011 0.000 0.998 297 K HN 0.320 nan 8.250 nan 0.000 0.468 298 I N 3.615 124.127 120.570 -0.098 0.000 2.406 298 I HA -0.045 4.124 4.170 -0.000 0.000 0.293 298 I C 1.249 177.423 176.117 0.095 0.000 1.101 298 I CA -0.037 61.187 61.300 -0.126 0.000 1.334 298 I CB -0.025 37.601 38.000 -0.623 0.000 1.421 298 I HN 0.538 nan 8.210 nan 0.000 0.513 299 F N 8.091 128.097 119.950 0.094 0.000 2.270 299 F HA 0.176 4.703 4.527 -0.000 0.000 0.295 299 F C 0.183 176.167 175.800 0.308 0.000 1.087 299 F CA 0.418 58.548 58.000 0.216 0.000 1.365 299 F CB 0.348 39.519 39.000 0.286 0.000 1.056 299 F HN 0.272 nan 8.300 nan 0.000 0.506 300 F N 0.290 120.246 119.950 0.009 0.000 2.604 300 F HA 0.522 5.049 4.527 -0.000 0.000 0.316 300 F C -1.933 173.850 175.800 -0.029 0.000 1.136 300 F CA -1.391 56.559 58.000 -0.084 0.000 0.989 300 F CB 1.322 40.248 39.000 -0.123 0.000 1.258 300 F HN -0.314 nan 8.300 nan 0.000 0.451 301 V N 5.765 125.214 119.914 -0.774 0.000 2.577 301 V HA 0.920 5.040 4.120 -0.000 0.000 0.303 301 V C -1.254 174.211 176.094 -1.049 0.000 1.042 301 V CA -0.083 61.711 62.300 -0.844 0.000 0.872 301 V CB 1.439 32.805 31.823 -0.762 0.000 0.998 301 V HN 1.205 nan 8.190 nan 0.000 0.423 302 A N 6.843 129.164 122.820 -0.831 0.000 2.324 302 A HA 0.919 5.239 4.320 -0.000 0.000 0.330 302 A C -1.009 176.362 177.584 -0.355 0.000 1.165 302 A CA -0.549 51.188 52.037 -0.500 0.000 0.813 302 A CB 1.096 20.002 19.000 -0.156 0.000 1.197 302 A HN 0.805 nan 8.150 nan 0.000 0.484 303 I N 2.428 122.808 120.570 -0.316 0.000 2.382 303 I HA 0.323 4.493 4.170 -0.000 0.000 0.286 303 I C -0.956 174.930 176.117 -0.386 0.000 1.002 303 I CA -0.046 61.017 61.300 -0.395 0.000 1.135 303 I CB 1.908 39.723 38.000 -0.308 0.000 1.288 303 I HN 0.478 nan 8.210 nan 0.000 0.448 304 D N 6.046 126.198 120.400 -0.412 0.000 2.362 304 D HA 0.361 5.001 4.640 -0.000 0.000 0.247 304 D C -0.690 175.384 176.300 -0.376 0.000 1.050 304 D CA -0.555 53.210 54.000 -0.391 0.000 0.839 304 D CB 2.902 43.547 40.800 -0.258 0.000 1.283 304 D HN 0.199 nan 8.370 nan 0.000 0.477 305 L N 2.362 123.347 121.223 -0.396 0.000 2.281 305 L HA 0.261 4.601 4.340 -0.000 0.000 0.285 305 L C -0.685 176.136 176.870 -0.081 0.000 1.074 305 L CA -0.185 54.539 54.840 -0.193 0.000 0.817 305 L CB 0.257 42.285 42.059 -0.051 0.000 1.168 305 L HN 0.254 nan 8.230 nan 0.000 0.434 306 L N 5.244 126.428 121.223 -0.065 0.000 2.395 306 L HA 0.331 4.670 4.340 -0.000 0.000 0.269 306 L C 1.610 178.492 176.870 0.020 0.000 1.133 306 L CA -0.031 54.794 54.840 -0.025 0.000 0.812 306 L CB 1.085 43.121 42.059 -0.039 0.000 1.125 306 L HN 0.864 nan 8.230 nan 0.000 0.452 307 A N 2.025 124.864 122.820 0.032 0.000 1.933 307 A HA -0.050 4.270 4.320 -0.000 0.000 0.218 307 A C 0.971 178.569 177.584 0.024 0.000 1.175 307 A CA 1.668 53.729 52.037 0.040 0.000 0.628 307 A CB -0.232 18.792 19.000 0.039 0.000 0.814 307 A HN 0.812 nan 8.150 nan 0.000 0.444 308 S N -4.298 111.412 115.700 0.016 0.000 2.636 308 S HA 0.505 4.975 4.470 -0.000 0.000 0.268 308 S C -2.898 171.706 174.600 0.008 0.000 1.159 308 S CA -0.554 57.652 58.200 0.010 0.000 0.815 308 S CB 0.872 64.078 63.200 0.011 0.000 1.130 308 S HN -0.104 nan 8.310 nan 0.000 0.471 309 P HA 0.067 nan 4.420 nan 0.000 0.225 309 P C 0.758 178.065 177.300 0.012 0.000 1.148 309 P CA 0.773 63.879 63.100 0.010 0.000 0.779 309 P CB 0.033 31.739 31.700 0.010 0.000 0.780 310 K N -0.230 120.177 120.400 0.012 0.000 2.574 310 K HA -0.047 4.273 4.320 -0.000 0.000 0.193 310 K C 1.260 177.870 176.600 0.016 0.000 1.035 310 K CA 0.785 57.081 56.287 0.014 0.000 0.982 310 K CB -0.168 32.341 32.500 0.014 0.000 0.795 310 K HN 0.265 nan 8.250 nan 0.000 0.491 311 E N 0.278 120.486 120.200 0.013 0.000 2.472 311 E HA 0.131 4.481 4.350 -0.000 0.000 0.196 311 E C 0.845 177.451 176.600 0.009 0.000 1.033 311 E CA -0.049 56.358 56.400 0.012 0.000 0.886 311 E CB 0.243 29.948 29.700 0.008 0.000 0.944 311 E HN 0.229 nan 8.360 nan 0.000 0.492 312 L N 0.000 121.231 121.223 0.013 0.000 2.949 312 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 312 L CA 0.000 54.852 54.840 0.020 0.000 0.813 312 L CB 0.000 42.075 42.059 0.027 0.000 0.961 312 L HN 0.000 nan 8.230 nan 0.000 0.502