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 3nzx_1_D DATA FIRST_RESID 9 DATA SEQUENCE DRGESDFSPS GNLFQVEYSL EAIKLGSTAI GIATKEGVVL GVEKRATSPL DATA SEQUENCE LESDSIEKIV EIDRHIGCAM SGLTADARSM IEHARTAAVT HNLYYDEDIN DATA SEQUENCE VESLTQSVCD LALRFXERLM SRPFGVALLI AGHDADGYQL FHAEPSGTFY DATA SEQUENCE RYNAKAIGSG SEGAQAELLN EWXXXLTLKE AELLVLKILK QVMEXXEKLD DATA SEQUENCE EAQLSCITKQ DGFKIYDNEK TAELIXKELK EKEAAE 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.284 176.300 -0.027 0.000 2.045 9 D CA 0.000 53.987 54.000 -0.022 0.000 0.868 9 D CB 0.000 40.788 40.800 -0.019 0.000 0.688 10 R N 0.267 120.748 120.500 -0.030 0.000 2.579 10 R HA 0.584 4.924 4.340 0.000 0.000 0.260 10 R C 0.340 176.631 176.300 -0.014 0.000 1.103 10 R CA -0.070 56.011 56.100 -0.032 0.000 0.942 10 R CB 1.308 31.557 30.300 -0.084 0.000 1.251 10 R HN 0.429 nan 8.270 nan 0.000 0.450 11 G N 1.166 109.969 108.800 0.006 0.000 2.492 11 G HA2 -0.183 3.777 3.960 0.000 0.000 0.353 11 G HA3 -0.183 3.777 3.960 0.000 0.000 0.353 11 G C 0.462 175.383 174.900 0.036 0.000 1.297 11 G CA 0.784 45.893 45.100 0.016 0.000 1.192 11 G HN 1.008 nan 8.290 nan 0.000 0.677 12 E N -2.200 117.978 120.200 -0.036 0.000 4.809 12 E HA -0.405 3.945 4.350 0.000 0.000 0.177 12 E C 0.675 177.257 176.600 -0.029 0.000 0.994 12 E CA 2.504 58.887 56.400 -0.027 0.000 1.398 12 E CB -0.664 29.022 29.700 -0.025 0.000 1.720 12 E HN 1.862 nan 8.360 nan 0.000 0.335 13 S N -2.193 113.533 115.700 0.043 0.000 2.539 13 S HA 0.197 4.667 4.470 0.000 0.000 0.280 13 S C -0.221 174.290 174.600 -0.148 0.000 0.679 13 S CA 0.035 58.179 58.200 -0.093 0.000 1.358 13 S CB -0.222 62.803 63.200 -0.293 0.000 1.669 13 S HN 0.385 nan 8.310 nan 0.000 0.458 14 D N -0.148 120.196 120.400 -0.093 0.000 5.051 14 D HA 0.121 4.761 4.640 0.000 0.000 0.132 14 D C -1.094 175.140 176.300 -0.111 0.000 0.634 14 D CA 1.044 55.009 54.000 -0.058 0.000 0.956 14 D CB -1.114 39.690 40.800 0.008 0.000 0.698 14 D HN 0.876 nan 8.370 nan 0.000 0.595 15 F N 0.286 120.288 119.950 0.087 0.000 2.608 15 F HA 0.513 5.040 4.527 -0.000 0.000 0.309 15 F C 0.073 175.793 175.800 -0.134 0.000 1.103 15 F CA -0.577 57.384 58.000 -0.066 0.000 0.954 15 F CB 1.936 40.906 39.000 -0.050 0.000 1.267 15 F HN 0.248 nan 8.300 nan 0.000 0.444 16 S N 1.960 117.485 115.700 -0.293 0.000 2.632 16 S HA 0.452 4.922 4.470 0.000 0.000 0.267 16 S C -2.250 172.295 174.600 -0.093 0.000 1.276 16 S CA -1.138 56.771 58.200 -0.486 0.000 0.998 16 S CB 1.440 64.074 63.200 -0.942 0.000 0.953 16 S HN 0.393 nan 8.310 nan 0.000 0.547 17 P HA 0.004 nan 4.420 nan 0.000 0.234 17 P C 0.691 177.963 177.300 -0.048 0.000 1.162 17 P CA 0.640 63.742 63.100 0.003 0.000 0.759 17 P CB -0.473 31.254 31.700 0.045 0.000 0.813 18 S N -1.451 114.054 115.700 -0.324 0.000 2.845 18 S HA -0.029 4.441 4.470 0.000 0.000 0.246 18 S C 2.030 176.524 174.600 -0.176 0.000 0.987 18 S CA 0.585 58.676 58.200 -0.181 0.000 1.012 18 S CB -1.760 61.362 63.200 -0.129 0.000 0.793 18 S HN 0.353 nan 8.310 nan 0.000 0.544 19 G N 2.497 111.206 108.800 -0.151 0.000 2.793 19 G HA2 -0.533 3.427 3.960 0.000 0.000 0.240 19 G HA3 -0.533 3.427 3.960 0.000 0.000 0.240 19 G C 0.299 175.158 174.900 -0.069 0.000 1.022 19 G CA 1.030 45.986 45.100 -0.239 0.000 0.711 19 G HN 1.097 nan 8.290 nan 0.000 0.578 20 N N 0.450 119.155 118.700 0.007 0.000 1.997 20 N HA -0.009 4.731 4.740 0.000 0.000 0.270 20 N C 0.555 176.068 175.510 0.004 0.000 1.228 20 N CA 1.076 54.129 53.050 0.005 0.000 0.855 20 N CB -0.363 38.127 38.487 0.004 0.000 1.031 20 N HN 1.531 nan 8.380 nan 0.000 0.489 21 L N -1.682 119.513 121.223 -0.048 0.000 3.181 21 L HA -0.280 4.061 4.340 0.000 0.000 0.569 21 L C 0.785 177.531 176.870 -0.207 0.000 1.002 21 L CA 0.177 54.918 54.840 -0.166 0.000 1.276 21 L CB -1.096 40.896 42.059 -0.112 0.000 1.285 21 L HN 0.587 nan 8.230 nan 0.000 0.642 22 F N 0.509 120.316 119.950 -0.239 0.000 2.053 22 F HA -0.386 4.141 4.527 -0.000 0.000 0.295 22 F C 2.431 177.734 175.800 -0.828 0.000 1.102 22 F CA 2.284 59.915 58.000 -0.616 0.000 1.225 22 F CB -0.284 38.405 39.000 -0.518 0.000 0.961 22 F HN 0.625 nan 8.300 nan 0.000 0.495 23 Q N 0.077 119.749 119.800 -0.212 0.000 2.181 23 Q HA -0.151 4.190 4.340 0.000 0.000 0.205 23 Q C 2.485 178.375 176.000 -0.183 0.000 0.980 23 Q CA 1.531 57.226 55.803 -0.180 0.000 0.862 23 Q CB -0.776 27.885 28.738 -0.129 0.000 0.905 23 Q HN 0.384 nan 8.270 nan 0.000 0.429 24 V N 1.174 121.004 119.914 -0.140 0.000 2.453 24 V HA -0.169 3.951 4.120 0.000 0.000 0.247 24 V C 2.207 178.280 176.094 -0.035 0.000 1.048 24 V CA 1.380 63.630 62.300 -0.084 0.000 1.049 24 V CB -0.350 31.471 31.823 -0.003 0.000 0.672 24 V HN 0.233 nan 8.190 nan 0.000 0.457 25 E N -0.183 119.980 120.200 -0.063 0.000 2.047 25 E HA -0.171 4.179 4.350 0.000 0.000 0.191 25 E C 2.250 178.944 176.600 0.157 0.000 0.987 25 E CA 1.377 57.790 56.400 0.022 0.000 0.799 25 E CB -0.465 29.231 29.700 -0.007 0.000 0.752 25 E HN 0.642 nan 8.360 nan 0.000 0.449 26 Y N 1.293 121.629 120.300 0.060 0.000 2.256 26 Y HA -0.128 4.422 4.550 0.000 0.000 0.288 26 Y C 2.720 178.629 175.900 0.015 0.000 1.155 26 Y CA 0.686 58.813 58.100 0.045 0.000 1.203 26 Y CB -1.257 37.232 38.460 0.047 0.000 0.980 26 Y HN 0.000 nan 8.280 nan 0.000 0.530 27 S N -0.062 115.721 115.700 0.138 0.000 2.359 27 S HA -0.148 4.322 4.470 0.000 0.000 0.224 27 S C 2.040 176.682 174.600 0.071 0.000 1.035 27 S CA 1.008 59.242 58.200 0.058 0.000 1.018 27 S CB -0.374 62.815 63.200 -0.019 0.000 0.876 27 S HN 0.237 nan 8.310 nan 0.000 0.448 28 L N 2.095 123.365 121.223 0.079 0.000 2.127 28 L HA 0.012 4.352 4.340 0.000 0.000 0.211 28 L C 2.631 179.548 176.870 0.079 0.000 1.089 28 L CA 1.578 56.466 54.840 0.080 0.000 0.757 28 L CB -1.074 41.034 42.059 0.082 0.000 0.899 28 L HN 0.303 nan 8.230 nan 0.000 0.434 29 E N -0.464 119.792 120.200 0.093 0.000 2.051 29 E HA -0.162 4.188 4.350 0.000 0.000 0.192 29 E C 2.325 178.955 176.600 0.050 0.000 0.991 29 E CA 1.337 57.781 56.400 0.072 0.000 0.799 29 E CB -0.360 29.387 29.700 0.077 0.000 0.748 29 E HN 0.444 nan 8.360 nan 0.000 0.449 30 A N 1.351 124.202 122.820 0.052 0.000 1.908 30 A HA -0.170 4.150 4.320 0.000 0.000 0.218 30 A C 2.336 179.941 177.584 0.036 0.000 1.181 30 A CA 1.288 53.347 52.037 0.037 0.000 0.627 30 A CB -0.732 18.291 19.000 0.038 0.000 0.818 30 A HN 0.204 nan 8.150 nan 0.000 0.445 31 I N -0.707 119.890 120.570 0.046 0.000 2.454 31 I HA -0.252 3.918 4.170 0.000 0.000 0.254 31 I C 2.285 178.423 176.117 0.034 0.000 1.156 31 I CA 1.373 62.700 61.300 0.045 0.000 1.433 31 I CB -0.265 37.773 38.000 0.065 0.000 1.082 31 I HN 0.319 nan 8.210 nan 0.000 0.432 32 K N 0.765 121.185 120.400 0.033 0.000 2.211 32 K HA -0.068 4.252 4.320 0.000 0.000 0.203 32 K C 1.836 178.444 176.600 0.013 0.000 1.050 32 K CA 1.061 57.361 56.287 0.021 0.000 0.945 32 K CB -0.054 32.461 32.500 0.024 0.000 0.732 32 K HN 0.344 nan 8.250 nan 0.000 0.451 33 L N 0.575 121.807 121.223 0.015 0.000 2.552 33 L HA 0.036 4.376 4.340 0.000 0.000 0.227 33 L C 1.315 178.189 176.870 0.007 0.000 1.146 33 L CA -0.339 54.506 54.840 0.009 0.000 0.858 33 L CB -0.498 41.567 42.059 0.009 0.000 0.969 33 L HN 0.113 nan 8.230 nan 0.000 0.451 34 G N -0.496 108.309 108.800 0.009 0.000 2.616 34 G HA2 0.247 4.207 3.960 0.000 0.000 0.268 34 G HA3 0.247 4.207 3.960 0.000 0.000 0.268 34 G C -0.170 174.730 174.900 0.000 0.000 1.213 34 G CA -0.361 44.743 45.100 0.007 0.000 0.926 34 G HN 0.076 nan 8.290 nan 0.000 0.523 35 S N -0.336 115.363 115.700 -0.001 0.000 2.564 35 S HA 0.281 4.751 4.470 0.000 0.000 0.278 35 S C 0.732 175.324 174.600 -0.012 0.000 1.333 35 S CA -0.326 57.871 58.200 -0.006 0.000 1.048 35 S CB 0.864 64.062 63.200 -0.004 0.000 0.900 35 S HN 0.638 nan 8.310 nan 0.000 0.505 36 T N 3.100 117.644 114.554 -0.017 0.000 2.946 36 T HA 0.407 4.757 4.350 0.000 0.000 0.311 36 T C 0.159 174.840 174.700 -0.031 0.000 1.063 36 T CA -0.107 61.976 62.100 -0.028 0.000 1.139 36 T CB 0.337 69.188 68.868 -0.028 0.000 0.994 36 T HN 0.756 nan 8.240 nan 0.000 0.547 37 A N 3.192 125.985 122.820 -0.046 0.000 2.427 37 A HA 0.774 5.094 4.320 0.000 0.000 0.298 37 A C -0.870 176.671 177.584 -0.071 0.000 1.036 37 A CA -0.764 51.244 52.037 -0.047 0.000 0.701 37 A CB 1.067 20.043 19.000 -0.040 0.000 1.250 37 A HN 0.790 nan 8.150 nan 0.000 0.412 38 I N 1.201 121.735 120.570 -0.060 0.000 2.647 38 I HA 0.695 4.865 4.170 0.000 0.000 0.295 38 I C 0.374 176.459 176.117 -0.054 0.000 1.078 38 I CA -0.711 60.547 61.300 -0.070 0.000 1.048 38 I CB 2.830 40.799 38.000 -0.051 0.000 1.239 38 I HN 0.776 nan 8.210 nan 0.000 0.421 39 G N 6.078 114.841 108.800 -0.061 0.000 2.662 39 G HA2 0.782 4.742 3.960 0.000 0.000 0.302 39 G HA3 0.782 4.742 3.960 0.000 0.000 0.302 39 G C -1.199 173.691 174.900 -0.017 0.000 1.389 39 G CA -0.366 44.715 45.100 -0.030 0.000 0.998 39 G HN 0.409 nan 8.290 nan 0.000 0.502 40 I N 1.528 122.110 120.570 0.019 0.000 2.499 40 I HA 0.525 4.695 4.170 0.000 0.000 0.288 40 I C 0.118 176.290 176.117 0.091 0.000 1.048 40 I CA -0.949 60.395 61.300 0.073 0.000 1.062 40 I CB 2.057 40.129 38.000 0.119 0.000 1.238 40 I HN 0.592 nan 8.210 nan 0.000 0.426 41 A N 4.514 127.410 122.820 0.127 0.000 2.292 41 A HA 0.839 5.159 4.320 0.000 0.000 0.319 41 A C 0.008 177.745 177.584 0.255 0.000 1.206 41 A CA -0.355 51.767 52.037 0.141 0.000 0.835 41 A CB 0.997 20.059 19.000 0.104 0.000 1.164 41 A HN 0.788 nan 8.150 nan 0.000 0.505 42 T N -0.908 113.714 114.554 0.113 0.000 2.883 42 T HA 0.432 4.782 4.350 0.000 0.000 0.301 42 T C 0.179 174.894 174.700 0.026 0.000 1.158 42 T CA -0.811 61.345 62.100 0.093 0.000 1.007 42 T CB 1.322 70.195 68.868 0.007 0.000 1.186 42 T HN 0.488 nan 8.240 nan 0.000 0.499 43 K N 0.294 120.748 120.400 0.091 0.000 2.633 43 K HA 0.004 4.324 4.320 0.000 0.000 0.193 43 K C 0.987 177.650 176.600 0.104 0.000 1.033 43 K CA 0.918 57.308 56.287 0.172 0.000 0.980 43 K CB 0.009 32.593 32.500 0.139 0.000 0.800 43 K HN 0.648 nan 8.250 nan 0.000 0.493 44 E N -0.309 119.811 120.200 -0.134 0.000 2.562 44 E HA 0.139 4.489 4.350 0.000 0.000 0.214 44 E C 0.084 176.347 176.600 -0.563 0.000 0.979 44 E CA -0.354 55.929 56.400 -0.195 0.000 1.002 44 E CB 1.246 30.889 29.700 -0.095 0.000 1.048 44 E HN 0.326 nan 8.360 nan 0.000 0.488 45 G N 0.064 108.160 108.800 -1.173 0.000 2.340 45 G HA2 -0.029 3.931 3.960 0.000 0.000 0.527 45 G HA3 -0.029 3.931 3.960 0.000 0.000 0.527 45 G C -1.345 173.261 174.900 -0.491 0.000 1.381 45 G CA -0.983 43.391 45.100 -1.210 0.000 1.001 45 G HN -0.018 nan 8.290 nan 0.000 0.626 46 V N -0.195 119.606 119.914 -0.188 0.000 2.513 46 V HA 0.717 4.837 4.120 0.000 0.000 0.299 46 V C 0.358 176.446 176.094 -0.010 0.000 1.035 46 V CA -0.789 61.501 62.300 -0.016 0.000 0.889 46 V CB 1.634 33.517 31.823 0.101 0.000 0.988 46 V HN 0.838 nan 8.190 nan 0.000 0.440 47 V N 5.425 125.331 119.914 -0.012 0.000 2.483 47 V HA 0.543 4.663 4.120 0.000 0.000 0.295 47 V C -0.666 175.405 176.094 -0.039 0.000 1.035 47 V CA -0.595 61.673 62.300 -0.052 0.000 0.896 47 V CB 1.717 33.513 31.823 -0.045 0.000 0.986 47 V HN 0.572 nan 8.190 nan 0.000 0.447 48 L N 3.845 125.023 121.223 -0.075 0.000 2.376 48 L HA 0.874 5.214 4.340 0.000 0.000 0.275 48 L C 0.238 177.059 176.870 -0.081 0.000 0.987 48 L CA 0.215 55.034 54.840 -0.035 0.000 0.828 48 L CB 1.682 43.770 42.059 0.049 0.000 1.249 48 L HN 0.778 nan 8.230 nan 0.000 0.409 49 G N 2.600 111.365 108.800 -0.058 0.000 2.571 49 G HA2 0.732 4.692 3.960 0.000 0.000 0.304 49 G HA3 0.732 4.692 3.960 0.000 0.000 0.304 49 G C -1.481 173.398 174.900 -0.035 0.000 1.314 49 G CA -0.494 44.570 45.100 -0.059 0.000 0.975 49 G HN 0.662 nan 8.290 nan 0.000 0.485 50 V N -1.398 118.500 119.914 -0.027 0.000 3.114 50 V HA 0.766 4.886 4.120 0.000 0.000 0.308 50 V C -0.588 175.498 176.094 -0.013 0.000 1.168 50 V CA -1.232 61.057 62.300 -0.018 0.000 1.015 50 V CB 1.982 33.800 31.823 -0.009 0.000 1.050 50 V HN 0.861 nan 8.190 nan 0.000 0.433 51 E N 1.402 121.596 120.200 -0.011 0.000 2.130 51 E HA 0.334 4.684 4.350 0.000 0.000 0.284 51 E C 0.291 176.889 176.600 -0.003 0.000 1.018 51 E CA -0.583 55.813 56.400 -0.007 0.000 0.817 51 E CB 1.692 31.388 29.700 -0.008 0.000 1.078 51 E HN 0.709 nan 8.360 nan 0.000 0.396 52 K N 2.833 123.233 120.400 0.000 0.000 1.978 52 K HA -0.140 4.180 4.320 0.000 0.000 0.214 52 K C 0.448 177.050 176.600 0.002 0.000 1.049 52 K CA 1.441 57.730 56.287 0.003 0.000 0.939 52 K CB -0.114 32.389 32.500 0.005 0.000 0.721 52 K HN 0.674 nan 8.250 nan 0.000 0.441 53 R N -0.624 119.877 120.500 0.002 0.000 3.201 53 R HA -0.181 4.159 4.340 0.000 0.000 0.254 53 R C -1.132 175.170 176.300 0.003 0.000 0.978 53 R CA 0.134 56.235 56.100 0.001 0.000 0.661 53 R CB -1.853 28.448 30.300 0.000 0.000 1.170 53 R HN 0.311 nan 8.270 nan 0.000 0.430 54 A N 0.876 123.698 122.820 0.003 0.000 2.466 54 A HA 0.219 4.539 4.320 0.000 0.000 0.238 54 A C 1.433 179.019 177.584 0.003 0.000 1.074 54 A CA 0.545 52.584 52.037 0.004 0.000 0.774 54 A CB 0.349 19.352 19.000 0.004 0.000 1.015 54 A HN 0.701 nan 8.150 nan 0.000 0.498 55 T N -1.910 112.646 114.554 0.003 0.000 3.105 55 T HA 0.452 4.802 4.350 0.000 0.000 0.253 55 T C 0.243 174.944 174.700 0.002 0.000 1.047 55 T CA 0.426 62.527 62.100 0.002 0.000 0.944 55 T CB -0.381 68.488 68.868 0.002 0.000 1.016 55 T HN 1.413 nan 8.240 nan 0.000 0.544 56 S N 1.172 116.874 115.700 0.003 0.000 2.606 56 S HA 0.372 4.842 4.470 0.000 0.000 0.290 56 S C -2.514 172.087 174.600 0.003 0.000 1.103 56 S CA -0.863 57.339 58.200 0.002 0.000 0.870 56 S CB 1.716 64.917 63.200 0.002 0.000 1.077 56 S HN -0.069 nan 8.310 nan 0.000 0.448 57 P HA -0.043 nan 4.420 nan 0.000 0.221 57 P C 1.320 178.622 177.300 0.003 0.000 1.145 57 P CA 0.859 63.961 63.100 0.003 0.000 0.795 57 P CB 0.011 31.712 31.700 0.002 0.000 0.775 58 L N -1.243 119.982 121.223 0.003 0.000 2.478 58 L HA 0.065 4.405 4.340 0.000 0.000 0.223 58 L C 1.504 178.377 176.870 0.004 0.000 1.140 58 L CA -0.099 54.743 54.840 0.003 0.000 0.842 58 L CB -0.270 41.791 42.059 0.003 0.000 0.953 58 L HN 0.046 nan 8.230 nan 0.000 0.452 59 L N 2.037 123.262 121.223 0.004 0.000 2.361 59 L HA 0.108 4.448 4.340 0.000 0.000 0.278 59 L C 0.137 177.011 176.870 0.006 0.000 1.113 59 L CA 0.325 55.168 54.840 0.005 0.000 0.849 59 L CB 0.624 42.686 42.059 0.005 0.000 1.155 59 L HN 0.224 nan 8.230 nan 0.000 0.452 60 E N 3.383 123.587 120.200 0.006 0.000 1.881 60 E HA -0.057 4.293 4.350 0.000 0.000 0.264 60 E C 1.476 178.081 176.600 0.008 0.000 1.243 60 E CA 0.285 56.690 56.400 0.007 0.000 0.965 60 E CB 0.398 30.102 29.700 0.008 0.000 1.055 60 E HN 0.774 nan 8.360 nan 0.000 0.412 61 S N 3.321 119.026 115.700 0.008 0.000 2.421 61 S HA -0.266 4.204 4.470 0.000 0.000 0.239 61 S C 1.323 175.930 174.600 0.011 0.000 1.054 61 S CA 1.940 60.146 58.200 0.009 0.000 1.035 61 S CB -0.223 62.982 63.200 0.009 0.000 0.840 61 S HN 0.584 nan 8.310 nan 0.000 0.475 62 D N 1.612 122.020 120.400 0.012 0.000 2.363 62 D HA 0.037 4.677 4.640 0.000 0.000 0.226 62 D C 1.552 177.862 176.300 0.016 0.000 1.020 62 D CA 0.771 54.781 54.000 0.015 0.000 0.892 62 D CB -0.602 40.208 40.800 0.016 0.000 0.900 62 D HN 0.661 nan 8.370 nan 0.000 0.531 63 S N -0.375 115.334 115.700 0.014 0.000 2.577 63 S HA 0.139 4.609 4.470 0.000 0.000 0.219 63 S C 0.596 175.204 174.600 0.014 0.000 0.962 63 S CA -0.660 57.549 58.200 0.014 0.000 0.921 63 S CB -0.218 62.989 63.200 0.012 0.000 0.789 63 S HN 0.066 nan 8.310 nan 0.000 0.497 64 I N 2.956 123.534 120.570 0.014 0.000 2.291 64 I HA 0.350 4.520 4.170 0.000 0.000 0.292 64 I C 0.280 176.407 176.117 0.016 0.000 1.064 64 I CA 0.104 61.412 61.300 0.013 0.000 1.269 64 I CB 0.491 38.497 38.000 0.011 0.000 1.418 64 I HN 0.427 nan 8.210 nan 0.000 0.485 65 E N 6.793 127.003 120.200 0.016 0.000 2.167 65 E HA 0.217 4.567 4.350 0.000 0.000 0.247 65 E C 0.180 176.790 176.600 0.016 0.000 0.961 65 E CA -0.183 56.229 56.400 0.021 0.000 0.797 65 E CB 0.532 30.245 29.700 0.021 0.000 1.182 65 E HN 0.445 nan 8.360 nan 0.000 0.437 66 K N 2.930 123.340 120.400 0.018 0.000 2.358 66 K HA 0.297 4.617 4.320 0.000 0.000 0.197 66 K C 0.084 176.695 176.600 0.019 0.000 1.025 66 K CA 0.128 56.422 56.287 0.012 0.000 1.104 66 K CB 0.749 33.253 32.500 0.007 0.000 0.855 66 K HN 0.429 nan 8.250 nan 0.000 0.531 67 I N 2.067 122.664 120.570 0.044 0.000 2.439 67 I HA 0.199 4.369 4.170 0.000 0.000 0.285 67 I C -0.576 175.604 176.117 0.106 0.000 1.021 67 I CA -1.162 60.192 61.300 0.089 0.000 1.091 67 I CB 1.883 39.968 38.000 0.143 0.000 1.242 67 I HN -0.261 nan 8.210 nan 0.000 0.439 68 V N 1.969 121.884 119.914 0.001 0.000 3.040 68 V HA 0.577 4.697 4.120 0.000 0.000 0.312 68 V C -0.546 175.311 176.094 -0.395 0.000 1.115 68 V CA -0.777 61.476 62.300 -0.078 0.000 0.998 68 V CB 2.054 33.831 31.823 -0.076 0.000 1.042 68 V HN 0.817 nan 8.190 nan 0.000 0.433 69 E N 1.631 121.616 120.200 -0.358 0.000 2.167 69 E HA 0.328 4.678 4.350 0.000 0.000 0.284 69 E C -0.057 176.351 176.600 -0.320 0.000 1.016 69 E CA -0.753 55.316 56.400 -0.552 0.000 0.817 69 E CB 1.375 30.978 29.700 -0.162 0.000 1.080 69 E HN 0.667 nan 8.360 nan 0.000 0.397 70 I N 3.037 123.392 120.570 -0.358 0.000 2.385 70 I HA 0.102 4.272 4.170 0.000 0.000 0.244 70 I C 0.850 176.874 176.117 -0.156 0.000 1.089 70 I CA 0.961 62.124 61.300 -0.227 0.000 1.410 70 I CB -0.657 37.198 38.000 -0.242 0.000 1.117 70 I HN 0.603 nan 8.210 nan 0.000 0.429 71 D N -1.785 118.520 120.400 -0.158 0.000 2.677 71 D HA 0.239 4.879 4.640 0.000 0.000 0.298 71 D C 0.818 177.156 176.300 0.063 0.000 1.250 71 D CA -0.572 53.420 54.000 -0.014 0.000 0.888 71 D CB 1.383 42.220 40.800 0.062 0.000 1.397 71 D HN -0.245 nan 8.370 nan 0.000 0.461 72 R N -0.637 119.988 120.500 0.208 0.000 2.193 72 R HA -0.127 4.213 4.340 0.000 0.000 0.229 72 R C 1.115 177.599 176.300 0.307 0.000 1.110 72 R CA 1.330 57.573 56.100 0.238 0.000 0.988 72 R CB -0.131 30.286 30.300 0.195 0.000 0.871 72 R HN 0.443 nan 8.270 nan 0.000 0.458 73 H N -2.047 117.088 119.070 0.109 0.000 2.672 73 H HA 0.305 4.861 4.556 0.000 0.000 0.277 73 H C -0.072 175.338 175.328 0.137 0.000 1.074 73 H CA -0.313 55.823 56.048 0.145 0.000 1.173 73 H CB 0.124 29.965 29.762 0.131 0.000 1.558 73 H HN 0.039 nan 8.280 nan 0.000 0.539 74 I N 1.015 121.421 120.570 -0.275 0.000 2.548 74 I HA 0.502 4.672 4.170 0.000 0.000 0.287 74 I C -0.142 175.771 176.117 -0.340 0.000 1.103 74 I CA -0.922 60.204 61.300 -0.289 0.000 1.049 74 I CB 2.429 40.163 38.000 -0.443 0.000 1.232 74 I HN 0.213 nan 8.210 nan 0.000 0.429 75 G N 3.549 112.154 108.800 -0.326 0.000 2.600 75 G HA2 0.696 4.656 3.960 0.000 0.000 0.303 75 G HA3 0.696 4.656 3.960 0.000 0.000 0.303 75 G C -1.688 173.006 174.900 -0.344 0.000 1.253 75 G CA -0.635 43.966 45.100 -0.832 0.000 0.974 75 G HN 0.719 nan 8.290 nan 0.000 0.483 76 C N -0.114 118.991 119.300 -0.326 0.000 2.985 76 C HA 0.871 5.331 4.460 0.000 0.000 0.332 76 C C -0.207 174.754 174.990 -0.049 0.000 1.164 76 C CA 0.078 59.024 59.018 -0.120 0.000 1.347 76 C CB 0.526 28.185 27.740 -0.136 0.000 1.764 76 C HN 1.373 nan 8.230 nan 0.000 0.489 77 A N 6.633 129.451 122.820 -0.003 0.000 2.355 77 A HA 0.930 5.250 4.320 0.000 0.000 0.324 77 A C -0.474 177.109 177.584 -0.002 0.000 1.117 77 A CA -0.566 51.476 52.037 0.008 0.000 0.785 77 A CB 1.240 20.250 19.000 0.017 0.000 1.254 77 A HN 1.422 nan 8.150 nan 0.000 0.453 78 M N 0.352 119.948 119.600 -0.006 0.000 2.662 78 M HA 0.849 5.329 4.480 0.000 0.000 0.310 78 M C -0.602 175.698 176.300 -0.001 0.000 1.204 78 M CA -0.550 54.746 55.300 -0.007 0.000 0.891 78 M CB 2.114 34.701 32.600 -0.021 0.000 1.732 78 M HN 0.629 nan 8.290 nan 0.000 0.467 79 S N 0.463 116.167 115.700 0.007 0.000 2.603 79 S HA 0.836 5.306 4.470 0.000 0.000 0.274 79 S C -0.449 174.162 174.600 0.019 0.000 1.168 79 S CA 0.587 58.792 58.200 0.009 0.000 0.963 79 S CB 1.293 64.494 63.200 0.003 0.000 1.078 79 S HN 1.687 nan 8.310 nan 0.000 0.477 80 G N 3.191 112.001 108.800 0.016 0.000 2.301 80 G HA2 -0.047 3.913 3.960 0.000 0.000 0.194 80 G HA3 -0.047 3.913 3.960 0.000 0.000 0.194 80 G C -1.195 173.718 174.900 0.021 0.000 1.266 80 G CA -0.554 44.560 45.100 0.023 0.000 1.210 80 G HN 1.013 nan 8.290 nan 0.000 0.524 81 L N 2.650 123.890 121.223 0.028 0.000 2.451 81 L HA 0.202 4.542 4.340 0.000 0.000 0.272 81 L C 2.450 179.335 176.870 0.025 0.000 1.258 81 L CA 0.545 55.401 54.840 0.028 0.000 1.132 81 L CB -0.102 41.979 42.059 0.037 0.000 1.361 81 L HN 0.883 nan 8.230 nan 0.000 0.438 82 T N -2.024 112.538 114.554 0.014 0.000 2.869 82 T HA -0.254 4.096 4.350 0.000 0.000 0.270 82 T C 1.831 176.533 174.700 0.005 0.000 1.082 82 T CA 1.101 63.204 62.100 0.004 0.000 1.123 82 T CB 0.014 68.883 68.868 0.002 0.000 0.856 82 T HN 0.582 nan 8.240 nan 0.000 0.499 83 A N 1.948 124.778 122.820 0.016 0.000 2.015 83 A HA -0.046 4.274 4.320 0.000 0.000 0.219 83 A C 2.029 179.633 177.584 0.033 0.000 1.163 83 A CA 1.497 53.547 52.037 0.020 0.000 0.646 83 A CB -0.675 18.340 19.000 0.024 0.000 0.806 83 A HN 0.468 nan 8.150 nan 0.000 0.448 84 D N -0.124 120.307 120.400 0.052 0.000 2.350 84 D HA 0.074 4.714 4.640 0.000 0.000 0.216 84 D C 1.837 178.139 176.300 0.003 0.000 0.968 84 D CA 1.068 55.134 54.000 0.109 0.000 0.894 84 D CB -0.093 40.818 40.800 0.185 0.000 0.909 84 D HN 0.459 nan 8.370 nan 0.000 0.520 85 A N 0.286 123.074 122.820 -0.054 0.000 2.132 85 A HA -0.028 4.292 4.320 0.000 0.000 0.213 85 A C 2.000 179.520 177.584 -0.106 0.000 1.154 85 A CA 0.263 52.219 52.037 -0.134 0.000 0.753 85 A CB 0.041 18.982 19.000 -0.098 0.000 0.826 85 A HN -0.054 nan 8.150 nan 0.000 0.469 86 R N 1.114 121.586 120.500 -0.046 0.000 2.083 86 R HA -0.138 4.202 4.340 0.000 0.000 0.237 86 R C 2.475 178.760 176.300 -0.024 0.000 1.137 86 R CA 1.942 58.025 56.100 -0.027 0.000 0.951 86 R CB -1.508 28.792 30.300 -0.001 0.000 0.851 86 R HN 0.691 nan 8.270 nan 0.000 0.434 87 S N 0.197 115.896 115.700 -0.002 0.000 2.423 87 S HA -0.077 4.393 4.470 0.000 0.000 0.231 87 S C 2.104 176.697 174.600 -0.011 0.000 1.014 87 S CA 0.990 59.208 58.200 0.030 0.000 0.965 87 S CB -0.217 63.047 63.200 0.107 0.000 0.785 87 S HN 0.206 nan 8.310 nan 0.000 0.495 88 M N 0.714 120.228 119.600 -0.144 0.000 2.156 88 M HA 0.047 4.527 4.480 0.000 0.000 0.264 88 M C 1.897 178.143 176.300 -0.090 0.000 1.067 88 M CA 1.114 56.286 55.300 -0.213 0.000 1.131 88 M CB -0.491 31.840 32.600 -0.448 0.000 1.368 88 M HN 0.263 nan 8.290 nan 0.000 0.416 89 I N 0.495 121.008 120.570 -0.095 0.000 2.226 89 I HA -0.226 3.944 4.170 0.000 0.000 0.245 89 I C 2.398 178.484 176.117 -0.051 0.000 1.100 89 I CA 1.599 62.851 61.300 -0.080 0.000 1.374 89 I CB -1.407 36.546 38.000 -0.078 0.000 1.057 89 I HN 0.304 nan 8.210 nan 0.000 0.413 90 E N 0.858 121.044 120.200 -0.024 0.000 2.058 90 E HA -0.298 4.052 4.350 0.000 0.000 0.194 90 E C 2.320 178.917 176.600 -0.006 0.000 0.997 90 E CA 1.875 58.268 56.400 -0.011 0.000 0.801 90 E CB -0.448 29.259 29.700 0.012 0.000 0.746 90 E HN 0.575 nan 8.360 nan 0.000 0.450 91 H N -0.435 118.603 119.070 -0.053 0.000 2.319 91 H HA -0.022 4.534 4.556 0.000 0.000 0.299 91 H C 1.779 177.067 175.328 -0.068 0.000 1.092 91 H CA 2.400 58.419 56.048 -0.048 0.000 1.302 91 H CB -0.411 29.326 29.762 -0.040 0.000 1.373 91 H HN 0.235 nan 8.280 nan 0.000 0.497 92 A N 0.885 123.676 122.820 -0.049 0.000 1.877 92 A HA -0.176 4.144 4.320 0.000 0.000 0.216 92 A C 2.457 179.948 177.584 -0.155 0.000 1.186 92 A CA 1.694 53.662 52.037 -0.115 0.000 0.620 92 A CB -0.557 18.389 19.000 -0.089 0.000 0.822 92 A HN 0.504 nan 8.150 nan 0.000 0.443 93 R N -1.041 119.386 120.500 -0.122 0.000 2.080 93 R HA -0.107 4.233 4.340 0.000 0.000 0.236 93 R C 2.368 178.600 176.300 -0.113 0.000 1.137 93 R CA 1.973 58.010 56.100 -0.104 0.000 0.943 93 R CB -0.941 29.313 30.300 -0.078 0.000 0.846 93 R HN 0.523 nan 8.270 nan 0.000 0.431 94 T N 0.869 115.341 114.554 -0.137 0.000 2.720 94 T HA -0.189 4.161 4.350 0.000 0.000 0.268 94 T C 1.910 176.496 174.700 -0.191 0.000 1.037 94 T CA 1.508 63.518 62.100 -0.150 0.000 1.144 94 T CB -0.312 68.465 68.868 -0.152 0.000 0.864 94 T HN 0.427 nan 8.240 nan 0.000 0.444 95 A N 1.434 124.088 122.820 -0.277 0.000 1.883 95 A HA 0.081 4.401 4.320 0.000 0.000 0.217 95 A C 2.647 180.164 177.584 -0.113 0.000 1.186 95 A CA 2.028 53.918 52.037 -0.244 0.000 0.624 95 A CB -1.189 17.616 19.000 -0.325 0.000 0.822 95 A HN 0.523 nan 8.150 nan 0.000 0.444 96 A N -0.649 122.114 122.820 -0.096 0.000 1.858 96 A HA -0.019 4.301 4.320 0.000 0.000 0.216 96 A C 2.247 179.844 177.584 0.021 0.000 1.190 96 A CA 1.888 53.915 52.037 -0.017 0.000 0.617 96 A CB -1.087 17.901 19.000 -0.020 0.000 0.827 96 A HN 0.436 nan 8.150 nan 0.000 0.443 97 V N -0.206 119.691 119.914 -0.027 0.000 2.343 97 V HA -0.233 3.887 4.120 0.000 0.000 0.247 97 V C 2.745 178.787 176.094 -0.087 0.000 1.051 97 V CA 2.479 64.759 62.300 -0.034 0.000 1.036 97 V CB -1.268 30.525 31.823 -0.049 0.000 0.654 97 V HN 0.618 nan 8.190 nan 0.000 0.451 98 T N -1.213 113.247 114.554 -0.156 0.000 2.746 98 T HA -0.261 4.089 4.350 0.000 0.000 0.267 98 T C 1.850 176.326 174.700 -0.373 0.000 1.039 98 T CA 2.078 63.971 62.100 -0.346 0.000 1.142 98 T CB -0.380 68.254 68.868 -0.389 0.000 0.866 98 T HN 0.724 nan 8.240 nan 0.000 0.444 99 H N 1.528 120.488 119.070 -0.183 0.000 2.387 99 H HA -0.031 4.525 4.556 0.000 0.000 0.299 99 H C 2.360 177.746 175.328 0.097 0.000 1.099 99 H CA 1.725 57.789 56.048 0.027 0.000 1.315 99 H CB -0.163 29.640 29.762 0.069 0.000 1.380 99 H HN 0.220 nan 8.280 nan 0.000 0.513 100 N N 0.088 118.862 118.700 0.124 0.000 2.244 100 N HA -0.129 4.611 4.740 0.000 0.000 0.183 100 N C 1.958 177.473 175.510 0.009 0.000 1.016 100 N CA 0.962 54.069 53.050 0.096 0.000 0.866 100 N CB -0.083 38.454 38.487 0.083 0.000 0.980 100 N HN 0.420 nan 8.380 nan 0.000 0.430 101 L N 0.561 121.743 121.223 -0.068 0.000 2.072 101 L HA -0.053 4.287 4.340 0.000 0.000 0.205 101 L C 1.803 178.689 176.870 0.026 0.000 1.079 101 L CA 1.493 56.305 54.840 -0.047 0.000 0.752 101 L CB -1.074 40.924 42.059 -0.102 0.000 0.906 101 L HN 0.075 nan 8.230 nan 0.000 0.436 102 Y N -1.227 118.940 120.300 -0.221 0.000 2.263 102 Y HA -0.119 4.431 4.550 0.000 0.000 0.292 102 Y C 1.892 177.429 175.900 -0.606 0.000 1.130 102 Y CA 0.950 58.771 58.100 -0.466 0.000 1.179 102 Y CB -0.874 37.165 38.460 -0.701 0.000 0.998 102 Y HN 0.275 nan 8.280 nan 0.000 0.532 103 Y N -0.928 119.330 120.300 -0.070 0.000 2.481 103 Y HA 0.202 4.752 4.550 0.000 0.000 0.247 103 Y C 0.384 176.259 175.900 -0.042 0.000 1.151 103 Y CA -0.298 57.739 58.100 -0.106 0.000 1.238 103 Y CB 0.391 38.692 38.460 -0.265 0.000 1.179 103 Y HN -0.055 nan 8.280 nan 0.000 0.524 104 D N 2.242 122.697 120.400 0.093 0.000 2.697 104 D HA -0.212 4.428 4.640 0.000 0.000 0.238 104 D C -0.370 175.984 176.300 0.090 0.000 1.152 104 D CA 1.587 55.630 54.000 0.072 0.000 0.666 104 D CB -0.789 40.042 40.800 0.052 0.000 1.037 104 D HN 0.746 nan 8.370 nan 0.000 0.423 105 E N -1.367 118.908 120.200 0.124 0.000 2.409 105 E HA 0.454 4.804 4.350 0.000 0.000 0.280 105 E C -1.413 175.273 176.600 0.143 0.000 1.079 105 E CA -1.119 55.350 56.400 0.115 0.000 0.840 105 E CB 0.510 30.292 29.700 0.136 0.000 1.309 105 E HN -0.119 nan 8.360 nan 0.000 0.447 106 D N 1.072 121.475 120.400 0.005 0.000 2.372 106 D HA 0.246 4.886 4.640 0.000 0.000 0.243 106 D C -0.275 175.991 176.300 -0.056 0.000 1.121 106 D CA -0.169 53.754 54.000 -0.128 0.000 0.898 106 D CB 0.922 41.415 40.800 -0.512 0.000 1.202 106 D HN 0.433 nan 8.370 nan 0.000 0.428 107 I N 1.564 122.113 120.570 -0.035 0.000 2.519 107 I HA 0.064 4.234 4.170 0.000 0.000 0.287 107 I C 0.290 176.355 176.117 -0.085 0.000 1.047 107 I CA -0.448 60.640 61.300 -0.353 0.000 1.381 107 I CB 0.363 38.175 38.000 -0.312 0.000 1.417 107 I HN 0.204 nan 8.210 nan 0.000 0.540 108 N N 4.311 122.893 118.700 -0.197 0.000 2.492 108 N HA 0.011 4.751 4.740 0.000 0.000 0.260 108 N C 1.090 176.558 175.510 -0.070 0.000 1.215 108 N CA -0.466 52.535 53.050 -0.081 0.000 0.923 108 N CB 1.433 39.860 38.487 -0.099 0.000 1.092 108 N HN 0.462 nan 8.380 nan 0.000 0.448 109 V N 1.637 121.552 119.914 0.002 0.000 2.332 109 V HA -0.230 3.890 4.120 0.000 0.000 0.248 109 V C 2.224 178.224 176.094 -0.157 0.000 1.055 109 V CA 1.612 63.912 62.300 0.000 0.000 1.038 109 V CB -0.556 31.381 31.823 0.189 0.000 0.651 109 V HN 0.771 nan 8.190 nan 0.000 0.450 110 E N 0.289 120.412 120.200 -0.129 0.000 2.051 110 E HA -0.186 4.164 4.350 0.000 0.000 0.192 110 E C 2.413 178.767 176.600 -0.410 0.000 0.991 110 E CA 1.627 57.785 56.400 -0.404 0.000 0.799 110 E CB -0.047 29.638 29.700 -0.024 0.000 0.748 110 E HN 0.614 nan 8.360 nan 0.000 0.449 111 S N 1.583 117.138 115.700 -0.243 0.000 2.359 111 S HA -0.153 4.317 4.470 0.000 0.000 0.224 111 S C 1.878 176.321 174.600 -0.262 0.000 1.035 111 S CA 0.875 58.942 58.200 -0.222 0.000 1.018 111 S CB -0.372 62.714 63.200 -0.189 0.000 0.876 111 S HN 0.330 nan 8.310 nan 0.000 0.448 112 L N 1.901 122.967 121.223 -0.262 0.000 2.042 112 L HA -0.135 4.205 4.340 0.000 0.000 0.210 112 L C 2.044 178.728 176.870 -0.310 0.000 1.076 112 L CA 2.017 56.714 54.840 -0.238 0.000 0.749 112 L CB -1.893 40.039 42.059 -0.211 0.000 0.893 112 L HN 0.305 nan 8.230 nan 0.000 0.432 113 T N -0.254 114.009 114.554 -0.485 0.000 2.777 113 T HA -0.221 4.129 4.350 0.000 0.000 0.266 113 T C 1.726 175.922 174.700 -0.840 0.000 1.040 113 T CA 1.626 63.323 62.100 -0.671 0.000 1.141 113 T CB -0.134 68.127 68.868 -1.011 0.000 0.868 113 T HN 0.309 nan 8.240 nan 0.000 0.444 114 Q N 1.328 120.571 119.800 -0.928 0.000 2.135 114 Q HA -0.070 4.270 4.340 0.000 0.000 0.204 114 Q C 2.402 178.212 176.000 -0.316 0.000 0.981 114 Q CA 1.885 57.261 55.803 -0.712 0.000 0.856 114 Q CB -0.798 27.719 28.738 -0.369 0.000 0.902 114 Q HN 0.435 nan 8.270 nan 0.000 0.425 115 S N -1.535 114.036 115.700 -0.215 0.000 2.368 115 S HA -0.083 4.387 4.470 0.000 0.000 0.224 115 S C 1.793 176.406 174.600 0.022 0.000 1.029 115 S CA 1.216 59.403 58.200 -0.021 0.000 0.988 115 S CB -0.297 62.922 63.200 0.033 0.000 0.838 115 S HN 0.305 nan 8.310 nan 0.000 0.462 116 V N 0.964 120.840 119.914 -0.064 0.000 2.358 116 V HA -0.165 3.955 4.120 0.000 0.000 0.246 116 V C 2.554 178.569 176.094 -0.131 0.000 1.047 116 V CA 1.721 63.969 62.300 -0.086 0.000 1.035 116 V CB -0.932 30.821 31.823 -0.118 0.000 0.658 116 V HN 0.648 nan 8.190 nan 0.000 0.452 117 C N 0.124 119.332 119.300 -0.152 0.000 2.437 117 C HA -0.099 4.361 4.460 0.000 0.000 0.283 117 C C 2.288 177.274 174.990 -0.006 0.000 1.424 117 C CA 0.460 59.444 59.018 -0.058 0.000 1.782 117 C CB -1.196 26.514 27.740 -0.051 0.000 1.833 117 C HN 0.572 nan 8.230 nan 0.000 0.532 118 D N 0.798 121.172 120.400 -0.045 0.000 2.310 118 D HA -0.023 4.617 4.640 0.000 0.000 0.212 118 D C 1.977 178.267 176.300 -0.017 0.000 0.965 118 D CA 0.830 54.819 54.000 -0.019 0.000 0.879 118 D CB -0.141 40.648 40.800 -0.018 0.000 0.921 118 D HN 0.485 nan 8.370 nan 0.000 0.510 119 L N 0.045 121.250 121.223 -0.030 0.000 2.162 119 L HA 0.050 4.390 4.340 0.000 0.000 0.205 119 L C 2.512 179.478 176.870 0.161 0.000 1.086 119 L CA 0.541 55.405 54.840 0.041 0.000 0.778 119 L CB -0.546 41.557 42.059 0.074 0.000 0.928 119 L HN -0.066 nan 8.230 nan 0.000 0.446 120 A N 1.269 124.225 122.820 0.225 0.000 1.893 120 A HA -0.275 4.045 4.320 0.000 0.000 0.222 120 A C 2.081 179.795 177.584 0.217 0.000 1.309 120 A CA 2.143 54.329 52.037 0.249 0.000 0.681 120 A CB -1.093 18.024 19.000 0.195 0.000 0.842 120 A HN 0.424 nan 8.150 nan 0.000 0.468 121 L N -0.920 120.409 121.223 0.176 0.000 2.599 121 L HA 0.041 4.381 4.340 0.000 0.000 0.230 121 L C 0.984 177.829 176.870 -0.041 0.000 1.141 121 L CA -0.091 54.846 54.840 0.162 0.000 0.877 121 L CB -0.238 41.829 42.059 0.014 0.000 1.009 121 L HN 0.292 nan 8.230 nan 0.000 0.447 122 R N 1.369 121.888 120.500 0.031 0.000 4.886 122 R HA 0.119 4.459 4.340 0.000 0.000 0.181 122 R C -0.571 175.728 176.300 -0.001 0.000 1.989 122 R CA 0.043 56.117 56.100 -0.044 0.000 1.623 122 R CB -0.613 29.672 30.300 -0.024 0.000 1.383 122 R HN 0.149 nan 8.270 nan 0.000 0.847 126 R N 2.018 122.489 120.500 -0.048 0.000 2.853 126 R HA 0.129 4.469 4.340 0.000 0.000 0.238 126 R C -0.230 176.045 176.300 -0.041 0.000 1.538 126 R CA -0.399 55.667 56.100 -0.056 0.000 1.166 126 R CB -0.298 29.939 30.300 -0.105 0.000 1.201 126 R HN 0.095 nan 8.270 nan 0.000 0.606 127 L N 4.024 125.232 121.223 -0.024 0.000 2.302 127 L HA 0.390 4.730 4.340 0.000 0.000 0.285 127 L C -0.734 176.128 176.870 -0.014 0.000 1.090 127 L CA -0.017 54.814 54.840 -0.015 0.000 0.866 127 L CB 0.386 42.440 42.059 -0.009 0.000 1.244 127 L HN 0.709 nan 8.230 nan 0.000 0.435 128 M N 2.608 122.203 119.600 -0.008 0.000 2.331 128 M HA 0.115 4.595 4.480 0.000 0.000 0.249 128 M C 0.606 176.915 176.300 0.015 0.000 1.010 128 M CA -0.079 55.206 55.300 -0.025 0.000 0.939 128 M CB 1.989 34.544 32.600 -0.074 0.000 2.126 128 M HN 0.547 nan 8.290 nan 0.000 0.472 129 S N 3.936 119.631 115.700 -0.009 0.000 2.474 129 S HA 0.051 4.521 4.470 0.000 0.000 0.235 129 S C 0.458 175.059 174.600 0.001 0.000 0.997 129 S CA 0.672 58.878 58.200 0.010 0.000 0.949 129 S CB -0.111 63.085 63.200 -0.007 0.000 0.766 129 S HN 0.793 nan 8.310 nan 0.000 0.517 130 R N -1.158 119.286 120.500 -0.094 0.000 2.716 130 R HA 0.629 4.969 4.340 0.000 0.000 0.271 130 R C -3.699 172.280 176.300 -0.535 0.000 1.028 130 R CA -2.058 53.878 56.100 -0.274 0.000 0.883 130 R CB -0.098 30.087 30.300 -0.191 0.000 1.250 130 R HN -0.041 nan 8.270 nan 0.000 0.465 131 P HA 0.147 nan 4.420 nan 0.000 0.273 131 P C -0.854 176.187 177.300 -0.432 0.000 1.250 131 P CA -0.300 62.318 63.100 -0.804 0.000 0.793 131 P CB 0.290 31.510 31.700 -0.800 0.000 1.011 132 F N -0.547 119.311 119.950 -0.154 0.000 2.459 132 F HA 0.347 4.874 4.527 -0.000 0.000 0.346 132 F C 1.785 177.540 175.800 -0.075 0.000 1.128 132 F CA 0.221 58.169 58.000 -0.086 0.000 1.268 132 F CB 0.278 39.246 39.000 -0.053 0.000 1.161 132 F HN 0.272 nan 8.300 nan 0.000 0.583 133 G N 1.887 110.782 108.800 0.158 0.000 4.294 133 G HA2 0.431 4.391 3.960 0.000 0.000 0.301 133 G HA3 0.431 4.391 3.960 0.000 0.000 0.301 133 G C -1.260 173.687 174.900 0.079 0.000 1.321 133 G CA -0.138 45.011 45.100 0.081 0.000 1.190 133 G HN 0.516 nan 8.290 nan 0.000 0.600 134 V N -0.511 119.457 119.914 0.090 0.000 3.000 134 V HA 0.818 4.938 4.120 0.000 0.000 0.300 134 V C -1.230 174.889 176.094 0.041 0.000 1.251 134 V CA -0.484 61.845 62.300 0.048 0.000 0.972 134 V CB 1.987 33.817 31.823 0.012 0.000 1.065 134 V HN 0.608 nan 8.190 nan 0.000 0.431 135 A N 6.238 129.092 122.820 0.056 0.000 2.320 135 A HA 0.971 5.291 4.320 0.000 0.000 0.334 135 A C -1.215 176.416 177.584 0.078 0.000 1.147 135 A CA -0.700 51.392 52.037 0.092 0.000 0.820 135 A CB 1.340 20.469 19.000 0.214 0.000 1.218 135 A HN 0.946 nan 8.150 nan 0.000 0.482 136 L N 1.237 122.516 121.223 0.094 0.000 2.370 136 L HA 0.545 4.885 4.340 0.000 0.000 0.266 136 L C -1.035 175.925 176.870 0.150 0.000 1.002 136 L CA -0.533 54.349 54.840 0.069 0.000 0.818 136 L CB 1.951 44.004 42.059 -0.009 0.000 1.325 136 L HN 0.566 nan 8.230 nan 0.000 0.418 137 L N 3.678 124.958 121.223 0.095 0.000 2.316 137 L HA 0.529 4.869 4.340 0.000 0.000 0.280 137 L C -0.765 176.160 176.870 0.092 0.000 1.006 137 L CA -0.314 54.593 54.840 0.111 0.000 0.836 137 L CB 1.823 43.906 42.059 0.040 0.000 1.221 137 L HN 0.450 nan 8.230 nan 0.000 0.418 138 I N 3.386 124.045 120.570 0.148 0.000 2.339 138 I HA 0.563 4.733 4.170 0.000 0.000 0.290 138 I C 0.154 176.380 176.117 0.182 0.000 0.994 138 I CA -0.093 61.275 61.300 0.113 0.000 1.191 138 I CB 1.730 39.780 38.000 0.083 0.000 1.343 138 I HN 0.594 nan 8.210 nan 0.000 0.458 139 A N 4.671 127.565 122.820 0.122 0.000 2.355 139 A HA 0.986 5.306 4.320 0.000 0.000 0.317 139 A C -0.110 177.570 177.584 0.159 0.000 1.094 139 A CA -0.316 51.816 52.037 0.159 0.000 0.764 139 A CB 1.491 20.580 19.000 0.149 0.000 1.230 139 A HN 0.835 nan 8.150 nan 0.000 0.448 140 G N 0.296 109.222 108.800 0.211 0.000 2.561 140 G HA2 0.559 4.519 3.960 0.000 0.000 0.310 140 G HA3 0.559 4.519 3.960 0.000 0.000 0.310 140 G C -1.728 173.360 174.900 0.314 0.000 1.292 140 G CA -0.348 44.881 45.100 0.215 0.000 0.811 140 G HN 1.167 nan 8.290 nan 0.000 0.482 141 H N 0.309 119.476 119.070 0.161 0.000 2.974 141 H HA 0.583 5.139 4.556 0.000 0.000 0.366 141 H C -1.863 173.520 175.328 0.092 0.000 1.155 141 H CA -0.167 55.910 56.048 0.048 0.000 1.186 141 H CB 2.530 32.216 29.762 -0.126 0.000 1.799 141 H HN 0.793 nan 8.280 nan 0.000 0.541 142 D N 1.983 122.025 120.400 -0.596 0.000 2.661 142 D HA 0.409 5.049 4.640 0.000 0.000 0.228 142 D C 0.645 176.652 176.300 -0.488 0.000 1.210 142 D CA -0.237 53.575 54.000 -0.314 0.000 0.826 142 D CB 1.131 41.883 40.800 -0.079 0.000 1.542 142 D HN 0.455 nan 8.370 nan 0.000 0.447 143 A N 1.140 123.840 122.820 -0.201 0.000 1.986 143 A HA -0.203 4.117 4.320 0.000 0.000 0.220 143 A C 1.192 178.706 177.584 -0.116 0.000 1.171 143 A CA 1.950 53.918 52.037 -0.116 0.000 0.640 143 A CB -0.956 18.023 19.000 -0.035 0.000 0.811 143 A HN 0.718 nan 8.150 nan 0.000 0.451 144 D N -1.146 119.190 120.400 -0.108 0.000 2.363 144 D HA 0.328 4.968 4.640 0.000 0.000 0.226 144 D C 1.048 177.309 176.300 -0.066 0.000 1.020 144 D CA 0.777 54.737 54.000 -0.067 0.000 0.892 144 D CB 0.211 40.984 40.800 -0.044 0.000 0.900 144 D HN 0.493 nan 8.370 nan 0.000 0.531 145 G N -0.820 107.823 108.800 -0.261 0.000 3.195 145 G HA2 0.310 4.270 3.960 0.000 0.000 0.217 145 G HA3 0.310 4.270 3.960 0.000 0.000 0.217 145 G C -1.246 173.485 174.900 -0.282 0.000 1.166 145 G CA -0.801 44.069 45.100 -0.382 0.000 0.812 145 G HN -0.034 nan 8.290 nan 0.000 0.617 146 Y N 1.234 121.648 120.300 0.190 0.000 2.526 146 Y HA 0.448 4.998 4.550 0.000 0.000 0.330 146 Y C 0.898 176.846 175.900 0.080 0.000 1.156 146 Y CA 0.477 58.691 58.100 0.190 0.000 1.419 146 Y CB 0.610 39.189 38.460 0.198 0.000 1.250 146 Y HN 0.242 nan 8.280 nan 0.000 0.540 147 Q N 2.319 122.250 119.800 0.219 0.000 2.421 147 Q HA 0.672 5.012 4.340 0.000 0.000 0.280 147 Q C -1.873 174.130 176.000 0.005 0.000 1.085 147 Q CA -1.224 54.596 55.803 0.028 0.000 0.807 147 Q CB 3.047 31.797 28.738 0.020 0.000 1.405 147 Q HN 0.567 nan 8.270 nan 0.000 0.419 148 L N 1.435 122.539 121.223 -0.198 0.000 2.409 148 L HA 0.679 5.019 4.340 0.000 0.000 0.272 148 L C -2.045 174.692 176.870 -0.221 0.000 0.980 148 L CA -0.130 54.664 54.840 -0.077 0.000 0.826 148 L CB 1.157 43.205 42.059 -0.019 0.000 1.268 148 L HN 0.544 nan 8.230 nan 0.000 0.407 149 F N 2.992 123.054 119.950 0.186 0.000 2.577 149 F HA 0.480 5.007 4.527 0.000 0.000 0.318 149 F C -0.331 175.648 175.800 0.299 0.000 1.065 149 F CA -0.511 57.654 58.000 0.276 0.000 0.929 149 F CB 1.777 40.923 39.000 0.245 0.000 1.237 149 F HN 0.518 nan 8.300 nan 0.000 0.468 150 H N 1.448 120.802 119.070 0.474 0.000 2.638 150 H HA 0.744 5.300 4.556 0.000 0.000 0.317 150 H C -1.468 174.062 175.328 0.336 0.000 1.006 150 H CA -0.847 55.371 56.048 0.283 0.000 1.222 150 H CB 1.122 30.994 29.762 0.184 0.000 1.419 150 H HN 0.783 nan 8.280 nan 0.000 0.489 151 A N 5.599 128.502 122.820 0.139 0.000 2.258 151 A HA 0.323 4.643 4.320 0.000 0.000 0.316 151 A C -0.372 177.150 177.584 -0.105 0.000 1.279 151 A CA -0.714 51.344 52.037 0.036 0.000 0.876 151 A CB 0.707 19.720 19.000 0.022 0.000 1.170 151 A HN 0.860 nan 8.150 nan 0.000 0.520 152 E N 2.712 122.835 120.200 -0.129 0.000 2.243 152 E HA 0.322 4.672 4.350 0.000 0.000 0.260 152 E C -2.004 174.617 176.600 0.035 0.000 0.985 152 E CA -1.943 54.405 56.400 -0.086 0.000 0.858 152 E CB 1.039 30.670 29.700 -0.115 0.000 1.210 152 E HN 0.332 nan 8.360 nan 0.000 0.411 153 P HA -0.096 nan 4.420 nan 0.000 0.239 153 P C 0.819 178.179 177.300 0.100 0.000 1.184 153 P CA 0.828 64.000 63.100 0.120 0.000 0.760 153 P CB 0.135 31.885 31.700 0.083 0.000 0.884 154 S N -2.233 113.518 115.700 0.086 0.000 2.527 154 S HA 0.214 4.684 4.470 0.000 0.000 0.222 154 S C 1.818 176.484 174.600 0.111 0.000 0.985 154 S CA 0.648 58.905 58.200 0.096 0.000 0.921 154 S CB -0.961 62.288 63.200 0.080 0.000 0.772 154 S HN 0.257 nan 8.310 nan 0.000 0.529 155 G N 1.206 110.076 108.800 0.117 0.000 2.217 155 G HA2 -0.256 3.704 3.960 0.000 0.000 0.246 155 G HA3 -0.256 3.704 3.960 0.000 0.000 0.246 155 G C 0.300 175.294 174.900 0.156 0.000 0.990 155 G CA 0.288 45.462 45.100 0.125 0.000 0.627 155 G HN 1.220 nan 8.290 nan 0.000 0.522 156 T N -0.514 114.116 114.554 0.127 0.000 2.922 156 T HA 0.718 5.068 4.350 0.000 0.000 0.285 156 T C -0.235 174.578 174.700 0.187 0.000 1.005 156 T CA -0.043 62.115 62.100 0.097 0.000 1.061 156 T CB 1.623 70.493 68.868 0.004 0.000 1.007 156 T HN 1.505 nan 8.240 nan 0.000 0.502 157 F N -0.056 119.873 119.950 -0.035 0.000 2.574 157 F HA 0.723 5.250 4.527 0.000 0.000 0.313 157 F C -1.688 174.185 175.800 0.121 0.000 1.130 157 F CA -1.691 56.346 58.000 0.062 0.000 0.936 157 F CB 0.926 39.938 39.000 0.019 0.000 1.219 157 F HN 0.533 nan 8.300 nan 0.000 0.445 158 Y N 2.015 122.464 120.300 0.249 0.000 2.496 158 Y HA 0.605 5.155 4.550 0.000 0.000 0.331 158 Y C 0.018 176.105 175.900 0.311 0.000 1.140 158 Y CA -0.900 57.286 58.100 0.144 0.000 1.166 158 Y CB 1.764 40.298 38.460 0.123 0.000 1.249 158 Y HN 0.732 nan 8.280 nan 0.000 0.479 159 R N 1.766 122.385 120.500 0.198 0.000 2.346 159 R HA 0.451 4.791 4.340 0.000 0.000 0.311 159 R C -2.005 174.170 176.300 -0.209 0.000 0.983 159 R CA -0.372 55.661 56.100 -0.112 0.000 0.880 159 R CB 0.615 30.742 30.300 -0.289 0.000 1.100 159 R HN 0.689 nan 8.270 nan 0.000 0.453 160 Y N 1.487 121.677 120.300 -0.183 0.000 2.536 160 Y HA 0.264 4.814 4.550 0.000 0.000 0.347 160 Y C 0.736 176.448 175.900 -0.314 0.000 1.000 160 Y CA -0.711 57.262 58.100 -0.212 0.000 1.051 160 Y CB 2.380 40.743 38.460 -0.163 0.000 1.259 160 Y HN 0.672 nan 8.280 nan 0.000 0.468 161 N N 0.793 119.288 118.700 -0.342 0.000 2.333 161 N HA 0.312 5.052 4.740 0.000 0.000 0.178 161 N C -0.538 174.645 175.510 -0.545 0.000 1.018 161 N CA 0.640 53.286 53.050 -0.673 0.000 0.882 161 N CB 0.376 37.850 38.487 -1.688 0.000 0.984 161 N HN 0.575 nan 8.380 nan 0.000 0.434 162 A N 0.323 122.925 122.820 -0.363 0.000 2.589 162 A HA 0.691 5.011 4.320 0.000 0.000 0.296 162 A C -1.478 176.023 177.584 -0.137 0.000 1.062 162 A CA -0.518 51.407 52.037 -0.186 0.000 0.686 162 A CB 1.793 20.705 19.000 -0.146 0.000 1.282 162 A HN 0.004 nan 8.150 nan 0.000 0.404 163 K N 0.227 120.507 120.400 -0.201 0.000 2.562 163 K HA 0.787 5.107 4.320 0.000 0.000 0.267 163 K C -1.464 174.950 176.600 -0.310 0.000 0.938 163 K CA 0.484 56.528 56.287 -0.404 0.000 0.840 163 K CB 2.028 34.057 32.500 -0.784 0.000 1.390 163 K HN 1.850 nan 8.250 nan 0.000 0.428 164 A N 4.025 126.649 122.820 -0.326 0.000 2.393 164 A HA 0.842 5.162 4.320 0.000 0.000 0.306 164 A C -0.961 176.460 177.584 -0.272 0.000 1.050 164 A CA -0.781 51.118 52.037 -0.230 0.000 0.724 164 A CB 0.383 19.297 19.000 -0.143 0.000 1.248 164 A HN 0.751 nan 8.150 nan 0.000 0.424 165 I N -0.683 119.759 120.570 -0.213 0.000 2.828 165 I HA 0.964 5.134 4.170 0.000 0.000 0.302 165 I C 0.249 176.315 176.117 -0.084 0.000 1.101 165 I CA -0.420 60.773 61.300 -0.177 0.000 1.031 165 I CB 2.176 40.063 38.000 -0.189 0.000 1.231 165 I HN 1.682 nan 8.210 nan 0.000 0.427 166 G N 3.066 111.838 108.800 -0.047 0.000 2.498 166 G HA2 -0.121 3.839 3.960 0.000 0.000 0.651 166 G HA3 -0.121 3.839 3.960 0.000 0.000 0.651 166 G C 0.347 175.234 174.900 -0.021 0.000 1.284 166 G CA 0.001 45.087 45.100 -0.024 0.000 0.950 166 G HN 1.441 nan 8.290 nan 0.000 0.511 167 S N -1.114 114.578 115.700 -0.013 0.000 2.393 167 S HA -0.079 4.391 4.470 0.000 0.000 0.234 167 S C 2.260 176.851 174.600 -0.015 0.000 1.064 167 S CA 2.532 60.726 58.200 -0.010 0.000 1.088 167 S CB -0.661 62.535 63.200 -0.007 0.000 0.939 167 S HN 2.337 nan 8.310 nan 0.000 0.448 168 G N 0.817 109.605 108.800 -0.021 0.000 3.448 168 G HA2 0.345 4.305 3.960 0.000 0.000 0.261 168 G HA3 0.345 4.305 3.960 0.000 0.000 0.261 168 G C 1.207 176.087 174.900 -0.034 0.000 1.173 168 G CA 0.418 45.504 45.100 -0.023 0.000 0.835 168 G HN 0.698 nan 8.290 nan 0.000 0.534 169 S N 1.725 117.400 115.700 -0.043 0.000 2.351 169 S HA -0.208 4.262 4.470 0.000 0.000 0.220 169 S C 2.147 176.714 174.600 -0.055 0.000 1.035 169 S CA 1.642 59.803 58.200 -0.065 0.000 1.031 169 S CB -0.345 62.806 63.200 -0.082 0.000 0.928 169 S HN 0.474 nan 8.310 nan 0.000 0.433 170 E N 2.576 122.754 120.200 -0.037 0.000 2.085 170 E HA -0.106 4.244 4.350 0.000 0.000 0.194 170 E C 2.167 178.754 176.600 -0.022 0.000 0.994 170 E CA 1.643 58.027 56.400 -0.027 0.000 0.801 170 E CB -1.556 28.136 29.700 -0.014 0.000 0.743 170 E HN 0.587 nan 8.360 nan 0.000 0.453 171 G N 1.612 110.401 108.800 -0.019 0.000 2.484 171 G HA2 -0.158 3.802 3.960 0.000 0.000 0.215 171 G HA3 -0.158 3.802 3.960 0.000 0.000 0.215 171 G C 1.905 176.795 174.900 -0.017 0.000 1.219 171 G CA 1.913 47.005 45.100 -0.014 0.000 0.791 171 G HN 0.521 nan 8.290 nan 0.000 0.550 172 A N -0.008 122.797 122.820 -0.025 0.000 1.948 172 A HA -0.165 4.155 4.320 0.000 0.000 0.220 172 A C 2.331 179.897 177.584 -0.031 0.000 1.177 172 A CA 2.461 54.482 52.037 -0.027 0.000 0.636 172 A CB -0.486 18.490 19.000 -0.039 0.000 0.815 172 A HN 0.429 nan 8.150 nan 0.000 0.449 173 Q N -0.271 119.502 119.800 -0.045 0.000 2.084 173 Q HA -0.017 4.323 4.340 0.000 0.000 0.202 173 Q C 2.113 178.104 176.000 -0.015 0.000 0.978 173 Q CA 2.081 57.855 55.803 -0.048 0.000 0.844 173 Q CB -0.659 28.041 28.738 -0.065 0.000 0.898 173 Q HN 0.571 nan 8.270 nan 0.000 0.426 174 A N 0.041 122.856 122.820 -0.009 0.000 1.908 174 A HA -0.235 4.085 4.320 0.000 0.000 0.218 174 A C 2.051 179.644 177.584 0.015 0.000 1.181 174 A CA 1.861 53.900 52.037 0.004 0.000 0.627 174 A CB -0.773 18.228 19.000 0.002 0.000 0.818 174 A HN 0.440 nan 8.150 nan 0.000 0.445 175 E N 0.124 120.330 120.200 0.011 0.000 2.038 175 E HA -0.159 4.191 4.350 0.000 0.000 0.195 175 E C 1.889 178.513 176.600 0.040 0.000 1.000 175 E CA 1.428 57.840 56.400 0.020 0.000 0.803 175 E CB -0.447 29.260 29.700 0.012 0.000 0.750 175 E HN 0.591 nan 8.360 nan 0.000 0.448 176 L N 0.077 121.324 121.223 0.039 0.000 2.129 176 L HA -0.203 4.137 4.340 0.000 0.000 0.212 176 L C 2.398 179.337 176.870 0.115 0.000 1.087 176 L CA 0.459 55.344 54.840 0.076 0.000 0.757 176 L CB -0.487 41.593 42.059 0.035 0.000 0.896 176 L HN 0.274 nan 8.230 nan 0.000 0.434 177 L N 0.277 121.545 121.223 0.075 0.000 2.012 177 L HA -0.238 4.102 4.340 0.000 0.000 0.210 177 L C 2.348 179.287 176.870 0.114 0.000 1.073 177 L CA 1.963 56.855 54.840 0.087 0.000 0.748 177 L CB -1.121 40.967 42.059 0.049 0.000 0.891 177 L HN 0.454 nan 8.230 nan 0.000 0.431 178 N N -0.479 118.272 118.700 0.084 0.000 2.173 178 N HA -0.120 4.620 4.740 0.000 0.000 0.184 178 N C 1.563 177.118 175.510 0.074 0.000 1.025 178 N CA 0.847 53.938 53.050 0.069 0.000 0.852 178 N CB -0.096 38.416 38.487 0.041 0.000 0.998 178 N HN 0.367 nan 8.380 nan 0.000 0.427 179 E N -0.011 120.238 120.200 0.081 0.000 2.208 179 E HA -0.104 4.246 4.350 0.000 0.000 0.193 179 E C 0.749 177.394 176.600 0.075 0.000 0.988 179 E CA 0.184 56.623 56.400 0.064 0.000 0.828 179 E CB -0.032 29.704 29.700 0.060 0.000 0.763 179 E HN 0.376 nan 8.360 nan 0.000 0.478 185 T N -1.310 113.202 114.554 -0.070 0.000 2.912 185 T HA 0.390 4.740 4.350 0.000 0.000 0.280 185 T C 0.723 175.401 174.700 -0.038 0.000 0.989 185 T CA -0.604 61.468 62.100 -0.047 0.000 0.995 185 T CB 1.441 70.286 68.868 -0.038 0.000 1.077 185 T HN 0.488 nan 8.240 nan 0.000 0.531 186 L N 0.853 122.054 121.223 -0.037 0.000 2.017 186 L HA 0.056 4.396 4.340 0.000 0.000 0.208 186 L C 2.622 179.492 176.870 -0.000 0.000 1.073 186 L CA 1.813 56.636 54.840 -0.028 0.000 0.745 186 L CB -0.856 41.182 42.059 -0.035 0.000 0.894 186 L HN 0.719 nan 8.230 nan 0.000 0.432 187 K N -0.372 120.025 120.400 -0.004 0.000 2.063 187 K HA -0.201 4.119 4.320 0.000 0.000 0.208 187 K C 1.973 178.575 176.600 0.004 0.000 1.048 187 K CA 1.891 58.180 56.287 0.004 0.000 0.928 187 K CB -0.154 32.339 32.500 -0.010 0.000 0.713 187 K HN 0.542 nan 8.250 nan 0.000 0.442 188 E N 0.341 120.536 120.200 -0.010 0.000 2.077 188 E HA -0.186 4.164 4.350 0.000 0.000 0.193 188 E C 2.038 178.639 176.600 0.002 0.000 0.989 188 E CA 1.094 57.486 56.400 -0.013 0.000 0.800 188 E CB -0.119 29.560 29.700 -0.035 0.000 0.746 188 E HN 0.299 nan 8.360 nan 0.000 0.452 189 A N 1.587 124.412 122.820 0.008 0.000 1.902 189 A HA -0.256 4.064 4.320 0.000 0.000 0.217 189 A C 1.937 179.539 177.584 0.031 0.000 1.181 189 A CA 1.594 53.650 52.037 0.031 0.000 0.623 189 A CB -0.450 18.572 19.000 0.037 0.000 0.818 189 A HN 0.196 nan 8.150 nan 0.000 0.443 190 E N -0.390 119.832 120.200 0.037 0.000 2.023 190 E HA -0.201 4.149 4.350 0.000 0.000 0.196 190 E C 1.873 178.497 176.600 0.041 0.000 1.003 190 E CA 1.255 57.688 56.400 0.055 0.000 0.809 190 E CB -0.339 29.428 29.700 0.111 0.000 0.755 190 E HN 0.382 nan 8.360 nan 0.000 0.449 191 L N 0.680 121.922 121.223 0.032 0.000 2.042 191 L HA -0.181 4.159 4.340 0.000 0.000 0.210 191 L C 2.417 179.298 176.870 0.018 0.000 1.076 191 L CA 1.284 56.137 54.840 0.022 0.000 0.749 191 L CB -1.111 40.955 42.059 0.012 0.000 0.893 191 L HN 0.206 nan 8.230 nan 0.000 0.432 192 L N -1.034 120.200 121.223 0.019 0.000 2.042 192 L HA -0.170 4.170 4.340 0.000 0.000 0.210 192 L C 2.464 179.347 176.870 0.021 0.000 1.076 192 L CA 1.458 56.311 54.840 0.022 0.000 0.749 192 L CB -0.549 41.530 42.059 0.034 0.000 0.893 192 L HN 0.024 nan 8.230 nan 0.000 0.432 193 V N -1.174 118.751 119.914 0.018 0.000 2.379 193 V HA -0.220 3.900 4.120 0.000 0.000 0.245 193 V C 2.409 178.505 176.094 0.003 0.000 1.044 193 V CA 1.109 63.413 62.300 0.006 0.000 1.036 193 V CB -0.429 31.391 31.823 -0.005 0.000 0.664 193 V HN 0.329 nan 8.190 nan 0.000 0.453 194 L N 0.225 121.454 121.223 0.009 0.000 2.083 194 L HA -0.141 4.199 4.340 0.000 0.000 0.209 194 L C 2.355 179.229 176.870 0.007 0.000 1.083 194 L CA 1.872 56.718 54.840 0.010 0.000 0.752 194 L CB -1.008 41.062 42.059 0.019 0.000 0.899 194 L HN 0.314 nan 8.230 nan 0.000 0.433 195 K N -0.251 120.154 120.400 0.008 0.000 2.001 195 K HA -0.137 4.183 4.320 0.000 0.000 0.208 195 K C 2.110 178.712 176.600 0.004 0.000 1.048 195 K CA 1.543 57.834 56.287 0.006 0.000 0.932 195 K CB -0.167 32.337 32.500 0.008 0.000 0.715 195 K HN 0.284 nan 8.250 nan 0.000 0.437 196 I N 1.504 122.077 120.570 0.004 0.000 2.361 196 I HA -0.274 3.896 4.170 0.000 0.000 0.251 196 I C 2.281 178.394 176.117 -0.006 0.000 1.133 196 I CA 0.829 62.128 61.300 -0.001 0.000 1.413 196 I CB -0.189 37.810 38.000 -0.001 0.000 1.073 196 I HN 0.202 nan 8.210 nan 0.000 0.424 197 L N 0.719 121.938 121.223 -0.007 0.000 2.056 197 L HA -0.225 4.115 4.340 0.000 0.000 0.207 197 L C 2.682 179.548 176.870 -0.006 0.000 1.078 197 L CA 1.449 56.284 54.840 -0.009 0.000 0.749 197 L CB -0.510 41.544 42.059 -0.009 0.000 0.901 197 L HN 0.212 nan 8.230 nan 0.000 0.433 198 K N -0.054 120.345 120.400 -0.002 0.000 2.103 198 K HA -0.245 4.075 4.320 0.000 0.000 0.207 198 K C 2.086 178.685 176.600 -0.002 0.000 1.048 198 K CA 1.582 57.868 56.287 -0.001 0.000 0.930 198 K CB 0.028 32.528 32.500 0.001 0.000 0.716 198 K HN 0.401 nan 8.250 nan 0.000 0.444 199 Q N -0.051 119.748 119.800 -0.002 0.000 2.079 199 Q HA -0.119 4.221 4.340 0.000 0.000 0.200 199 Q C 2.169 178.166 176.000 -0.004 0.000 0.974 199 Q CA 1.753 57.555 55.803 -0.003 0.000 0.840 199 Q CB 0.022 28.758 28.738 -0.002 0.000 0.898 199 Q HN 0.367 nan 8.270 nan 0.000 0.430 200 V N -2.413 117.497 119.914 -0.007 0.000 2.788 200 V HA 0.046 4.166 4.120 0.000 0.000 0.251 200 V C 1.208 177.298 176.094 -0.007 0.000 1.068 200 V CA 0.354 62.648 62.300 -0.009 0.000 1.090 200 V CB -0.443 31.372 31.823 -0.013 0.000 0.710 200 V HN 0.167 nan 8.190 nan 0.000 0.467 201 M N 1.826 121.422 119.600 -0.006 0.000 2.252 201 M HA 0.165 4.645 4.480 0.000 0.000 0.348 201 M C 0.631 176.929 176.300 -0.003 0.000 1.334 201 M CA 0.458 55.755 55.300 -0.005 0.000 1.071 201 M CB 0.302 32.900 32.600 -0.004 0.000 1.763 201 M HN 0.358 nan 8.290 nan 0.000 0.452 206 K N 2.139 122.539 120.400 0.001 0.000 2.363 206 K HA 0.186 4.506 4.320 0.000 0.000 0.289 206 K C 0.200 176.801 176.600 0.002 0.000 1.063 206 K CA -0.253 56.035 56.287 0.001 0.000 0.967 206 K CB 0.228 32.729 32.500 0.001 0.000 0.987 206 K HN 0.567 nan 8.250 nan 0.000 0.473 207 L N 5.720 126.944 121.223 0.002 0.000 2.559 207 L HA -0.047 4.293 4.340 0.000 0.000 0.274 207 L C -0.349 176.524 176.870 0.005 0.000 1.205 207 L CA 0.542 55.384 54.840 0.003 0.000 0.907 207 L CB 0.166 42.227 42.059 0.003 0.000 1.153 207 L HN 0.822 nan 8.230 nan 0.000 0.490 208 D N 3.722 124.126 120.400 0.006 0.000 2.636 208 D HA 0.137 4.777 4.640 0.000 0.000 0.275 208 D C -0.940 175.367 176.300 0.010 0.000 1.130 208 D CA -0.727 53.277 54.000 0.007 0.000 1.031 208 D CB 0.682 41.486 40.800 0.006 0.000 1.451 208 D HN 0.489 nan 8.370 nan 0.000 0.505 209 E N 0.832 121.039 120.200 0.012 0.000 1.774 209 E HA 0.381 4.731 4.350 0.000 0.000 0.265 209 E C 0.154 176.763 176.600 0.016 0.000 1.207 209 E CA -0.149 56.261 56.400 0.017 0.000 1.054 209 E CB -1.107 28.604 29.700 0.018 0.000 1.074 209 E HN 0.804 nan 8.360 nan 0.000 0.433 210 A N 2.655 125.479 122.820 0.006 0.000 2.767 210 A HA -0.246 4.074 4.320 0.000 0.000 0.612 210 A C -0.098 177.490 177.584 0.006 0.000 1.827 210 A CA 1.298 53.337 52.037 0.003 0.000 2.094 210 A CB -0.554 18.448 19.000 0.003 0.000 2.079 210 A HN 0.866 nan 8.150 nan 0.000 0.585 211 Q N 0.358 120.156 119.800 -0.004 0.000 2.315 211 Q HA 0.750 5.090 4.340 0.000 0.000 0.273 211 Q C -1.340 174.628 176.000 -0.053 0.000 1.053 211 Q CA -0.826 54.971 55.803 -0.010 0.000 0.817 211 Q CB 1.342 30.079 28.738 -0.002 0.000 1.326 211 Q HN 0.869 nan 8.270 nan 0.000 0.423 212 L N 1.762 122.929 121.223 -0.093 0.000 2.331 212 L HA 0.801 5.141 4.340 0.000 0.000 0.268 212 L C -0.479 176.041 176.870 -0.583 0.000 1.015 212 L CA -0.650 54.020 54.840 -0.282 0.000 0.807 212 L CB 2.098 44.016 42.059 -0.235 0.000 1.293 212 L HN 0.953 nan 8.230 nan 0.000 0.451 213 S N -0.379 114.807 115.700 -0.858 0.000 2.597 213 S HA 0.613 5.083 4.470 0.000 0.000 0.274 213 S C -0.983 173.203 174.600 -0.689 0.000 1.132 213 S CA -0.924 56.728 58.200 -0.913 0.000 0.835 213 S CB 1.114 64.004 63.200 -0.517 0.000 1.092 213 S HN 0.994 nan 8.310 nan 0.000 0.457 214 C N 1.074 120.058 119.300 -0.528 0.000 3.340 214 C HA 0.934 5.394 4.460 0.000 0.000 0.333 214 C C -1.411 173.529 174.990 -0.085 0.000 1.464 214 C CA -0.738 58.163 59.018 -0.196 0.000 1.337 214 C CB 0.976 28.684 27.740 -0.052 0.000 1.740 214 C HN 1.231 nan 8.230 nan 0.000 0.450 215 I N 2.922 123.535 120.570 0.072 0.000 2.571 215 I HA 0.614 4.784 4.170 0.000 0.000 0.286 215 I C -0.484 175.763 176.117 0.217 0.000 1.134 215 I CA 0.301 61.723 61.300 0.204 0.000 1.052 215 I CB 1.596 39.801 38.000 0.342 0.000 1.237 215 I HN 1.204 nan 8.210 nan 0.000 0.435 216 T N 3.204 117.884 114.554 0.209 0.000 2.876 216 T HA 0.385 4.735 4.350 0.000 0.000 0.289 216 T C 0.900 175.718 174.700 0.196 0.000 1.014 216 T CA -0.761 61.486 62.100 0.245 0.000 0.986 216 T CB 2.430 71.358 68.868 0.099 0.000 1.021 216 T HN 0.716 nan 8.240 nan 0.000 0.458 217 K N 1.145 121.603 120.400 0.097 0.000 2.127 217 K HA -0.272 4.048 4.320 0.000 0.000 0.208 217 K C 2.018 178.588 176.600 -0.049 0.000 1.047 217 K CA 1.853 57.992 56.287 -0.246 0.000 0.927 217 K CB -0.079 32.072 32.500 -0.582 0.000 0.716 217 K HN 0.791 nan 8.250 nan 0.000 0.450 218 Q N 0.178 119.986 119.800 0.013 0.000 2.020 218 Q HA -0.147 4.193 4.340 0.000 0.000 0.198 218 Q C 0.395 176.418 176.000 0.038 0.000 0.974 218 Q CA 2.222 58.039 55.803 0.023 0.000 0.829 218 Q CB 0.221 28.975 28.738 0.026 0.000 0.894 218 Q HN 0.444 nan 8.270 nan 0.000 0.433 219 D N -0.964 119.468 120.400 0.054 0.000 2.433 219 D HA 0.266 4.907 4.640 0.000 0.000 0.211 219 D C 0.387 176.741 176.300 0.090 0.000 1.114 219 D CA 0.528 54.563 54.000 0.059 0.000 0.837 219 D CB 0.983 41.807 40.800 0.041 0.000 0.984 219 D HN 0.490 nan 8.370 nan 0.000 0.505 220 G N 1.449 110.322 108.800 0.122 0.000 2.601 220 G HA2 -0.308 3.652 3.960 0.000 0.000 0.252 220 G HA3 -0.308 3.652 3.960 0.000 0.000 0.252 220 G C -0.414 174.607 174.900 0.201 0.000 1.294 220 G CA -0.587 44.624 45.100 0.186 0.000 0.912 220 G HN 0.280 nan 8.290 nan 0.000 0.574 221 F N 2.231 122.239 119.950 0.097 0.000 2.472 221 F HA 0.620 5.147 4.527 0.000 0.000 0.364 221 F C 0.433 176.275 175.800 0.070 0.000 1.090 221 F CA -0.120 57.923 58.000 0.073 0.000 1.188 221 F CB 0.598 39.627 39.000 0.048 0.000 1.105 221 F HN 0.321 nan 8.300 nan 0.000 0.536 222 K N 8.055 128.076 120.400 -0.631 0.000 2.427 222 K HA 0.434 4.754 4.320 0.000 0.000 0.252 222 K C -0.954 175.299 176.600 -0.579 0.000 0.931 222 K CA -0.560 55.486 56.287 -0.402 0.000 0.793 222 K CB 2.483 34.937 32.500 -0.077 0.000 1.211 222 K HN 0.641 nan 8.250 nan 0.000 0.426 223 I N 3.718 124.090 120.570 -0.329 0.000 2.304 223 I HA 0.225 4.395 4.170 0.000 0.000 0.291 223 I C 0.157 176.306 176.117 0.054 0.000 1.018 223 I CA -0.806 60.369 61.300 -0.209 0.000 1.260 223 I CB 0.428 38.390 38.000 -0.062 0.000 1.390 223 I HN 0.382 nan 8.210 nan 0.000 0.475 224 Y N 5.353 125.576 120.300 -0.128 0.000 2.721 224 Y HA -0.056 4.494 4.550 0.000 0.000 0.329 224 Y C 1.033 176.903 175.900 -0.050 0.000 1.211 224 Y CA -1.071 56.980 58.100 -0.081 0.000 1.512 224 Y CB 0.365 38.784 38.460 -0.068 0.000 1.249 224 Y HN 0.576 nan 8.280 nan 0.000 0.549 225 D N 2.541 123.002 120.400 0.102 0.000 2.339 225 D HA -0.029 4.611 4.640 0.000 0.000 0.245 225 D C 0.202 176.531 176.300 0.048 0.000 1.115 225 D CA -0.359 53.673 54.000 0.053 0.000 0.917 225 D CB 0.751 41.563 40.800 0.021 0.000 1.192 225 D HN 0.642 nan 8.370 nan 0.000 0.428 226 N N 0.538 119.259 118.700 0.036 0.000 2.111 226 N HA -0.264 4.476 4.740 0.000 0.000 0.197 226 N C 1.101 176.622 175.510 0.018 0.000 1.011 226 N CA 1.650 54.717 53.050 0.028 0.000 0.880 226 N CB -0.047 38.452 38.487 0.019 0.000 1.031 226 N HN 0.498 nan 8.380 nan 0.000 0.444 227 E N 0.977 121.180 120.200 0.006 0.000 2.051 227 E HA -0.151 4.199 4.350 0.000 0.000 0.192 227 E C 1.833 178.423 176.600 -0.018 0.000 0.991 227 E CA 0.962 57.358 56.400 -0.007 0.000 0.799 227 E CB -0.076 29.616 29.700 -0.014 0.000 0.748 227 E HN 0.290 nan 8.360 nan 0.000 0.449 228 K N -0.062 120.319 120.400 -0.032 0.000 2.063 228 K HA -0.148 4.172 4.320 0.000 0.000 0.208 228 K C 1.919 178.495 176.600 -0.040 0.000 1.048 228 K CA 1.785 58.025 56.287 -0.077 0.000 0.928 228 K CB -0.144 32.260 32.500 -0.161 0.000 0.713 228 K HN 0.090 nan 8.250 nan 0.000 0.442 229 T N 0.643 115.215 114.554 0.031 0.000 2.812 229 T HA -0.051 4.299 4.350 0.000 0.000 0.264 229 T C 1.826 176.547 174.700 0.034 0.000 1.042 229 T CA 1.064 63.208 62.100 0.074 0.000 1.140 229 T CB -0.297 68.635 68.868 0.106 0.000 0.870 229 T HN 0.419 nan 8.240 nan 0.000 0.445 230 A N 2.009 124.841 122.820 0.019 0.000 1.903 230 A HA -0.265 4.055 4.320 0.000 0.000 0.219 230 A C 2.154 179.739 177.584 0.003 0.000 1.191 230 A CA 2.123 54.166 52.037 0.009 0.000 0.638 230 A CB -0.674 18.329 19.000 0.004 0.000 0.823 230 A HN 0.646 nan 8.150 nan 0.000 0.451 231 E N -0.383 119.813 120.200 -0.007 0.000 2.106 231 E HA -0.090 4.260 4.350 0.000 0.000 0.192 231 E C 1.942 178.537 176.600 -0.008 0.000 0.984 231 E CA 0.959 57.351 56.400 -0.013 0.000 0.806 231 E CB -0.290 29.395 29.700 -0.026 0.000 0.750 231 E HN 0.631 nan 8.360 nan 0.000 0.458 232 L N 1.084 122.306 121.223 -0.002 0.000 2.131 232 L HA -0.082 4.258 4.340 0.000 0.000 0.210 232 L C 1.562 178.440 176.870 0.013 0.000 1.092 232 L CA 0.468 55.313 54.840 0.009 0.000 0.759 232 L CB -0.203 41.877 42.059 0.035 0.000 0.903 232 L HN 0.098 nan 8.230 nan 0.000 0.435 236 E N 1.443 121.641 120.200 -0.004 0.000 2.209 236 E HA -0.153 4.197 4.350 0.000 0.000 0.196 236 E C 1.725 178.323 176.600 -0.002 0.000 0.993 236 E CA 1.057 57.454 56.400 -0.005 0.000 0.819 236 E CB 0.170 29.865 29.700 -0.007 0.000 0.745 236 E HN 0.372 nan 8.360 nan 0.000 0.477 237 L N 0.822 122.046 121.223 0.001 0.000 2.127 237 L HA -0.087 4.253 4.340 0.000 0.000 0.203 237 L C 2.424 179.295 176.870 0.001 0.000 1.080 237 L CA 1.408 56.250 54.840 0.002 0.000 0.768 237 L CB -0.478 41.585 42.059 0.006 0.000 0.924 237 L HN 0.094 nan 8.230 nan 0.000 0.444 238 K N 0.228 120.629 120.400 0.001 0.000 2.103 238 K HA -0.239 4.081 4.320 0.000 0.000 0.207 238 K C 1.765 178.364 176.600 -0.002 0.000 1.048 238 K CA 1.814 58.101 56.287 -0.000 0.000 0.930 238 K CB 0.030 32.530 32.500 -0.000 0.000 0.716 238 K HN 0.418 nan 8.250 nan 0.000 0.444 239 E N 0.396 120.594 120.200 -0.003 0.000 2.031 239 E HA -0.166 4.184 4.350 0.000 0.000 0.193 239 E C 1.968 178.566 176.600 -0.004 0.000 0.994 239 E CA 1.387 57.784 56.400 -0.004 0.000 0.800 239 E CB 0.077 29.774 29.700 -0.005 0.000 0.752 239 E HN 0.260 nan 8.360 nan 0.000 0.447 240 K N 0.652 121.049 120.400 -0.004 0.000 2.280 240 K HA -0.140 4.180 4.320 0.000 0.000 0.202 240 K C 1.951 178.549 176.600 -0.004 0.000 1.047 240 K CA 0.902 57.186 56.287 -0.005 0.000 0.942 240 K CB 0.021 32.517 32.500 -0.006 0.000 0.739 240 K HN 0.209 nan 8.250 nan 0.000 0.457 241 E N 0.619 120.817 120.200 -0.003 0.000 2.051 241 E HA -0.090 4.260 4.350 0.000 0.000 0.189 241 E C 2.019 178.617 176.600 -0.002 0.000 0.979 241 E CA 0.788 57.186 56.400 -0.002 0.000 0.803 241 E CB -0.048 29.652 29.700 -0.001 0.000 0.761 241 E HN 0.260 nan 8.360 nan 0.000 0.451 242 A N 1.446 124.264 122.820 -0.002 0.000 2.178 242 A HA -0.014 4.306 4.320 0.000 0.000 0.218 242 A C 2.249 179.831 177.584 -0.003 0.000 1.157 242 A CA 1.236 53.272 52.037 -0.003 0.000 0.689 242 A CB -0.403 18.596 19.000 -0.003 0.000 0.787 242 A HN 0.253 nan 8.150 nan 0.000 0.465 243 A N -1.768 121.050 122.820 -0.004 0.000 2.119 243 A HA 0.226 4.546 4.320 0.000 0.000 0.217 243 A C 0.866 178.447 177.584 -0.004 0.000 1.153 243 A CA 1.181 53.216 52.037 -0.005 0.000 0.692 243 A CB -0.003 18.994 19.000 -0.005 0.000 0.799 243 A HN 0.423 nan 8.150 nan 0.000 0.458 244 E N 0.000 120.198 120.200 -0.004 0.000 2.725 244 E HA 0.000 4.350 4.350 0.000 0.000 0.291 244 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 244 E CB 0.000 29.697 29.700 -0.004 0.000 0.812 244 E HN 0.000 nan 8.360 nan 0.000 0.440