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 3p41_1_A DATA FIRST_RESID -2 DATA SEQUENCE HHHSLTAYQA SSQARVDAAX HTLFTAPSPE LARLYEAXRY SVXNGGKRVR DATA SEQUENCE PLLAYAACEA LGGKPEQANG AACAVELIHA YSLVHDDLPA XDDDDLRRGQ DATA SEQUENCE PTTHKAFDEA XAILAGDGLQ SLAFSALLDP ALSDASAEIR LRXVTTLAQA DATA SEQUENCE AGPAGXVGGQ AIDLGSVGLK LDQQALEYXH RHKTGALIEA SVILGALASG DATA SEQUENCE RAEKGELKAL QTYAQAIGLA FQVQDDILDV ESDTATXXXX XXXXXXXXXP DATA SEQUENCE TYPALLGLAA AKEYALELRD QALHALRPFD AAAEPLRELA RYIVER 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 -2 H HA 0.000 nan 4.556 nan 0.000 0.296 -2 H C 0.000 175.161 175.328 -0.279 0.000 0.993 -2 H CA 0.000 55.863 56.048 -0.308 0.000 1.023 -2 H CB 0.000 29.589 29.762 -0.288 0.000 1.292 -1 H N 1.572 120.497 119.070 -0.241 0.000 2.511 -1 H HA 0.204 4.776 4.556 0.027 0.000 0.228 -1 H C -0.118 175.146 175.328 -0.106 0.000 1.424 -1 H CA -0.396 55.578 56.048 -0.124 0.000 1.321 -1 H CB -0.337 29.405 29.762 -0.033 0.000 1.720 -1 H HN 0.642 nan 8.280 nan 0.000 0.512 0 H N 1.214 120.302 119.070 0.030 0.000 2.321 0 H HA -0.164 4.408 4.556 0.027 0.000 0.300 0 H C 2.193 177.541 175.328 0.034 0.000 1.087 0 H CA 2.434 58.483 56.048 0.002 0.000 1.319 0 H CB 0.524 30.289 29.762 0.004 0.000 1.379 0 H HN 0.534 nan 8.280 nan 0.000 0.501 1 S N 0.737 116.536 115.700 0.166 0.000 2.402 1 S HA -0.137 4.349 4.470 0.026 0.000 0.229 1 S C 2.106 176.780 174.600 0.123 0.000 1.021 1 S CA 1.065 59.338 58.200 0.122 0.000 0.974 1 S CB -0.379 62.873 63.200 0.088 0.000 0.800 1 S HN 0.237 nan 8.310 nan 0.000 0.484 2 L N 2.305 123.590 121.223 0.103 0.000 2.093 2 L HA 0.016 4.372 4.340 0.026 0.000 0.208 2 L C 2.377 179.300 176.870 0.088 0.000 1.085 2 L CA 1.975 56.862 54.840 0.078 0.000 0.755 2 L CB -1.423 40.639 42.059 0.005 0.000 0.904 2 L HN 0.278 nan 8.230 nan 0.000 0.435 3 T N -0.100 114.515 114.554 0.101 0.000 2.746 3 T HA -0.156 4.210 4.350 0.026 0.000 0.267 3 T C 1.899 176.636 174.700 0.063 0.000 1.039 3 T CA 1.392 63.536 62.100 0.075 0.000 1.142 3 T CB -0.514 68.397 68.868 0.071 0.000 0.866 3 T HN 0.519 nan 8.240 nan 0.000 0.444 4 A N 0.133 123.002 122.820 0.081 0.000 1.930 4 A HA -0.058 4.278 4.320 0.026 0.000 0.217 4 A C 2.090 179.703 177.584 0.049 0.000 1.175 4 A CA 1.284 53.354 52.037 0.054 0.000 0.627 4 A CB -0.968 18.067 19.000 0.060 0.000 0.815 4 A HN 0.578 nan 8.150 nan 0.000 0.443 5 Y N -0.005 120.287 120.300 -0.013 0.000 2.200 5 Y HA -0.228 4.339 4.550 0.028 0.000 0.290 5 Y C 2.722 178.609 175.900 -0.022 0.000 1.137 5 Y CA 2.204 60.291 58.100 -0.022 0.000 1.163 5 Y CB -0.075 38.374 38.460 -0.018 0.000 0.988 5 Y HN 0.374 nan 8.280 nan 0.000 0.518 6 Q N 0.520 120.380 119.800 0.100 0.000 2.096 6 Q HA -0.210 4.146 4.340 0.026 0.000 0.204 6 Q C 2.285 178.263 176.000 -0.036 0.000 0.982 6 Q CA 1.721 57.542 55.803 0.030 0.000 0.850 6 Q CB -0.428 28.314 28.738 0.007 0.000 0.901 6 Q HN 0.587 nan 8.270 nan 0.000 0.422 7 A N 0.533 123.328 122.820 -0.041 0.000 1.873 7 A HA -0.165 4.171 4.320 0.026 0.000 0.215 7 A C 2.345 179.869 177.584 -0.100 0.000 1.186 7 A CA 2.243 54.249 52.037 -0.051 0.000 0.616 7 A CB -0.791 18.189 19.000 -0.033 0.000 0.823 7 A HN 0.613 nan 8.150 nan 0.000 0.442 8 S N -0.231 115.368 115.700 -0.169 0.000 2.368 8 S HA -0.133 4.353 4.470 0.026 0.000 0.224 8 S C 2.063 176.478 174.600 -0.309 0.000 1.029 8 S CA 1.569 59.620 58.200 -0.248 0.000 0.988 8 S CB -0.764 62.246 63.200 -0.315 0.000 0.838 8 S HN 0.431 nan 8.310 nan 0.000 0.462 9 S N 2.013 117.509 115.700 -0.340 0.000 2.359 9 S HA -0.226 4.260 4.470 0.026 0.000 0.224 9 S C 2.126 176.716 174.600 -0.017 0.000 1.035 9 S CA 1.629 59.715 58.200 -0.191 0.000 1.018 9 S CB -0.591 62.599 63.200 -0.016 0.000 0.876 9 S HN 0.773 nan 8.310 nan 0.000 0.448 10 Q N 1.008 120.796 119.800 -0.020 0.000 2.119 10 Q HA -0.052 4.304 4.340 0.026 0.000 0.201 10 Q C 2.126 178.130 176.000 0.007 0.000 0.972 10 Q CA 1.342 57.156 55.803 0.017 0.000 0.847 10 Q CB -0.379 28.363 28.738 0.006 0.000 0.903 10 Q HN 0.517 nan 8.270 nan 0.000 0.433 11 A N 1.063 123.860 122.820 -0.038 0.000 1.902 11 A HA -0.198 4.138 4.320 0.026 0.000 0.217 11 A C 2.153 179.715 177.584 -0.035 0.000 1.181 11 A CA 1.512 53.526 52.037 -0.037 0.000 0.623 11 A CB -0.626 18.335 19.000 -0.066 0.000 0.818 11 A HN 0.429 nan 8.150 nan 0.000 0.443 12 R N -0.800 119.647 120.500 -0.089 0.000 2.066 12 R HA -0.062 4.294 4.340 0.026 0.000 0.232 12 R C 2.080 178.409 176.300 0.048 0.000 1.131 12 R CA 1.628 57.666 56.100 -0.103 0.000 0.955 12 R CB -0.449 29.636 30.300 -0.359 0.000 0.851 12 R HN 0.317 nan 8.270 nan 0.000 0.432 13 V N 1.291 121.299 119.914 0.156 0.000 2.453 13 V HA -0.185 3.950 4.120 0.026 0.000 0.247 13 V C 1.096 177.272 176.094 0.136 0.000 1.048 13 V CA 2.135 64.559 62.300 0.207 0.000 1.049 13 V CB -0.220 31.734 31.823 0.219 0.000 0.672 13 V HN 0.356 nan 8.190 nan 0.000 0.457 14 D N 0.651 121.115 120.400 0.106 0.000 2.123 14 D HA -0.133 4.523 4.640 0.026 0.000 0.196 14 D C 2.201 178.583 176.300 0.138 0.000 0.992 14 D CA 1.773 55.841 54.000 0.112 0.000 0.833 14 D CB -0.423 40.424 40.800 0.080 0.000 0.954 14 D HN 0.540 nan 8.370 nan 0.000 0.455 15 A N 1.076 123.952 122.820 0.094 0.000 1.898 15 A HA 0.164 4.499 4.320 0.026 0.000 0.216 15 A C 1.594 179.241 177.584 0.105 0.000 1.181 15 A CA 1.300 53.386 52.037 0.082 0.000 0.620 15 A CB -0.829 18.180 19.000 0.014 0.000 0.819 15 A HN 0.276 nan 8.150 nan 0.000 0.442 19 T N 2.821 117.527 114.554 0.253 0.000 3.007 19 T HA 0.045 4.411 4.350 0.026 0.000 0.270 19 T C 2.029 176.733 174.700 0.006 0.000 1.107 19 T CA 1.213 63.400 62.100 0.144 0.000 1.118 19 T CB 0.033 68.949 68.868 0.080 0.000 0.889 19 T HN 0.215 nan 8.240 nan 0.000 0.506 20 L N -0.871 120.268 121.223 -0.141 0.000 2.418 20 L HA 0.239 4.595 4.340 0.026 0.000 0.218 20 L C 0.911 177.564 176.870 -0.360 0.000 1.125 20 L CA 0.626 55.237 54.840 -0.382 0.000 0.835 20 L CB -0.083 41.525 42.059 -0.751 0.000 0.953 20 L HN 0.197 nan 8.230 nan 0.000 0.454 21 F N -1.037 118.973 119.950 0.100 0.000 2.708 21 F HA 0.184 4.727 4.527 0.026 0.000 0.300 21 F C 0.742 176.630 175.800 0.146 0.000 1.118 21 F CA -0.375 57.734 58.000 0.181 0.000 1.307 21 F CB 0.102 39.134 39.000 0.053 0.000 0.986 21 F HN -0.252 nan 8.300 nan 0.000 0.522 22 T N 1.597 116.225 114.554 0.123 0.000 2.728 22 T HA 0.573 4.938 4.350 0.026 0.000 0.296 22 T C 0.443 174.897 174.700 -0.410 0.000 0.940 22 T CA -0.454 61.609 62.100 -0.062 0.000 1.013 22 T CB 0.810 69.658 68.868 -0.033 0.000 0.912 22 T HN 0.227 nan 8.240 nan 0.000 0.484 23 A N 5.874 128.314 122.820 -0.633 0.000 2.511 23 A HA 0.342 4.678 4.320 0.026 0.000 0.242 23 A C -0.684 176.585 177.584 -0.525 0.000 1.069 23 A CA -1.032 50.349 52.037 -1.094 0.000 0.763 23 A CB 0.021 18.698 19.000 -0.538 0.000 1.001 23 A HN 0.574 nan 8.150 nan 0.000 0.498 24 P HA 0.009 nan 4.420 nan 0.000 0.233 24 P C 0.205 177.434 177.300 -0.119 0.000 1.167 24 P CA 1.322 64.306 63.100 -0.194 0.000 0.770 24 P CB 0.009 31.639 31.700 -0.117 0.000 0.837 25 S N -2.936 112.693 115.700 -0.119 0.000 2.588 25 S HA 0.464 4.949 4.470 0.026 0.000 0.269 25 S C -2.664 171.911 174.600 -0.043 0.000 1.157 25 S CA -1.217 56.948 58.200 -0.057 0.000 0.824 25 S CB 1.539 64.723 63.200 -0.027 0.000 1.126 25 S HN -0.342 nan 8.310 nan 0.000 0.464 26 P HA 0.001 nan 4.420 nan 0.000 0.218 26 P C 0.798 178.109 177.300 0.019 0.000 1.148 26 P CA 1.304 64.404 63.100 0.001 0.000 0.822 26 P CB -0.008 31.694 31.700 0.005 0.000 0.784 27 E N -1.010 119.202 120.200 0.021 0.000 2.274 27 E HA -0.027 4.339 4.350 0.026 0.000 0.194 27 E C 1.628 178.263 176.600 0.060 0.000 0.996 27 E CA 0.675 57.096 56.400 0.036 0.000 0.840 27 E CB -0.626 29.093 29.700 0.031 0.000 0.772 27 E HN 0.257 nan 8.360 nan 0.000 0.491 28 L N -0.452 120.809 121.223 0.063 0.000 2.585 28 L HA 0.241 4.596 4.340 0.026 0.000 0.226 28 L C 2.024 179.006 176.870 0.186 0.000 1.113 28 L CA 0.129 55.051 54.840 0.137 0.000 0.876 28 L CB -0.077 42.069 42.059 0.144 0.000 1.072 28 L HN 0.127 nan 8.230 nan 0.000 0.468 29 A N 0.830 123.709 122.820 0.098 0.000 1.892 29 A HA -0.277 4.059 4.320 0.026 0.000 0.218 29 A C 2.408 180.089 177.584 0.161 0.000 1.188 29 A CA 1.989 54.090 52.037 0.106 0.000 0.631 29 A CB -0.503 18.534 19.000 0.062 0.000 0.822 29 A HN 0.381 nan 8.150 nan 0.000 0.447 30 R N -0.886 119.698 120.500 0.139 0.000 2.081 30 R HA -0.141 4.215 4.340 0.026 0.000 0.235 30 R C 2.099 178.445 176.300 0.078 0.000 1.131 30 R CA 1.697 57.885 56.100 0.147 0.000 0.960 30 R CB -0.416 29.969 30.300 0.142 0.000 0.856 30 R HN 0.467 nan 8.270 nan 0.000 0.436 31 L N 0.052 121.325 121.223 0.083 0.000 2.017 31 L HA -0.175 4.181 4.340 0.026 0.000 0.208 31 L C 1.733 178.579 176.870 -0.040 0.000 1.073 31 L CA 1.798 56.631 54.840 -0.012 0.000 0.745 31 L CB -0.756 41.314 42.059 0.018 0.000 0.894 31 L HN 0.164 nan 8.230 nan 0.000 0.432 32 Y N 0.293 120.598 120.300 0.009 0.000 2.224 32 Y HA -0.219 4.346 4.550 0.026 0.000 0.289 32 Y C 2.743 178.641 175.900 -0.003 0.000 1.146 32 Y CA 1.827 59.961 58.100 0.056 0.000 1.182 32 Y CB -0.448 38.070 38.460 0.095 0.000 0.983 32 Y HN 0.423 nan 8.280 nan 0.000 0.524 33 E N 0.660 120.942 120.200 0.138 0.000 2.077 33 E HA -0.112 4.253 4.350 0.026 0.000 0.193 33 E C 1.324 177.887 176.600 -0.061 0.000 0.989 33 E CA 0.545 57.007 56.400 0.103 0.000 0.800 33 E CB -0.148 29.683 29.700 0.219 0.000 0.746 33 E HN 0.338 nan 8.360 nan 0.000 0.452 37 Y N 2.598 122.796 120.300 -0.170 0.000 2.128 37 Y HA -0.152 4.414 4.550 0.027 0.000 0.284 37 Y C 2.146 178.002 175.900 -0.073 0.000 1.154 37 Y CA 2.456 60.537 58.100 -0.031 0.000 1.149 37 Y CB -0.051 38.515 38.460 0.176 0.000 0.976 37 Y HN -0.019 nan 8.280 nan 0.000 0.505 38 S N -0.786 114.896 115.700 -0.031 0.000 2.399 38 S HA -0.072 4.414 4.470 0.026 0.000 0.231 38 S C 0.984 175.485 174.600 -0.164 0.000 1.022 38 S CA 0.753 58.901 58.200 -0.088 0.000 0.983 38 S CB -0.469 62.698 63.200 -0.054 0.000 0.803 38 S HN 0.117 nan 8.310 nan 0.000 0.480 42 G N -0.618 108.140 108.800 -0.071 0.000 2.157 42 G HA2 -0.031 3.944 3.960 0.026 0.000 0.239 42 G HA3 -0.031 3.944 3.960 0.026 0.000 0.239 42 G C 0.458 175.357 174.900 -0.002 0.000 0.982 42 G CA 0.292 45.372 45.100 -0.033 0.000 0.650 42 G HN 0.840 nan 8.290 nan 0.000 0.527 43 G N -0.527 108.278 108.800 0.009 0.000 2.606 43 G HA2 0.475 4.451 3.960 0.026 0.000 0.252 43 G HA3 0.475 4.451 3.960 0.026 0.000 0.252 43 G C 0.728 175.642 174.900 0.023 0.000 1.206 43 G CA -0.120 45.002 45.100 0.037 0.000 0.861 43 G HN 0.148 nan 8.290 nan 0.000 0.561 44 K N 0.470 120.880 120.400 0.016 0.000 2.417 44 K HA 0.053 4.389 4.320 0.026 0.000 0.196 44 K C 0.532 177.129 176.600 -0.005 0.000 1.023 44 K CA -0.351 55.938 56.287 0.003 0.000 1.122 44 K CB 0.202 32.702 32.500 -0.000 0.000 0.850 44 K HN 0.483 nan 8.250 nan 0.000 0.521 45 R N -0.045 120.452 120.500 -0.005 0.000 3.322 45 R HA -0.132 4.224 4.340 0.026 0.000 0.253 45 R C 0.886 177.163 176.300 -0.039 0.000 0.987 45 R CA 0.324 56.418 56.100 -0.010 0.000 0.666 45 R CB -3.214 27.102 30.300 0.028 0.000 1.072 45 R HN 0.027 nan 8.270 nan 0.000 0.447 46 V N -0.293 119.565 119.914 -0.094 0.000 2.626 46 V HA -0.204 3.932 4.120 0.026 0.000 0.252 46 V C 2.520 178.542 176.094 -0.119 0.000 1.067 46 V CA 2.141 64.379 62.300 -0.102 0.000 1.081 46 V CB -0.299 31.424 31.823 -0.166 0.000 0.686 46 V HN 0.374 nan 8.190 nan 0.000 0.468 47 R N 0.004 120.402 120.500 -0.170 0.000 2.073 47 R HA -0.047 4.309 4.340 0.026 0.000 0.229 47 R C -0.028 176.184 176.300 -0.147 0.000 1.120 47 R CA 1.385 57.383 56.100 -0.170 0.000 0.967 47 R CB -1.487 28.686 30.300 -0.211 0.000 0.862 47 R HN 0.447 nan 8.270 nan 0.000 0.436 48 P HA -0.206 nan 4.420 nan 0.000 0.215 48 P C 1.337 178.555 177.300 -0.136 0.000 1.157 48 P CA 1.115 64.073 63.100 -0.236 0.000 0.874 48 P CB -0.006 31.638 31.700 -0.093 0.000 0.790 49 L N -1.021 120.236 121.223 0.057 0.000 1.978 49 L HA -0.255 4.101 4.340 0.026 0.000 0.218 49 L C 2.317 179.286 176.870 0.164 0.000 1.075 49 L CA 1.848 56.810 54.840 0.204 0.000 0.767 49 L CB -0.947 41.205 42.059 0.154 0.000 0.890 49 L HN -0.099 nan 8.230 nan 0.000 0.434 50 L N -0.630 120.611 121.223 0.030 0.000 2.013 50 L HA -0.274 4.081 4.340 0.026 0.000 0.212 50 L C 2.802 179.650 176.870 -0.037 0.000 1.073 50 L CA 1.403 56.242 54.840 -0.001 0.000 0.753 50 L CB -0.865 41.179 42.059 -0.026 0.000 0.890 50 L HN 0.440 nan 8.230 nan 0.000 0.432 51 A N -0.652 122.094 122.820 -0.123 0.000 1.865 51 A HA -0.258 4.078 4.320 0.026 0.000 0.217 51 A C 2.066 179.589 177.584 -0.101 0.000 1.191 51 A CA 1.840 53.767 52.037 -0.183 0.000 0.623 51 A CB -0.963 17.823 19.000 -0.355 0.000 0.826 51 A HN 0.360 nan 8.150 nan 0.000 0.444 52 Y N -0.231 120.090 120.300 0.035 0.000 2.163 52 Y HA -0.035 4.530 4.550 0.026 0.000 0.288 52 Y C 2.988 178.956 175.900 0.114 0.000 1.136 52 Y CA 0.494 58.633 58.100 0.065 0.000 1.147 52 Y CB -1.035 37.462 38.460 0.060 0.000 0.987 52 Y HN 0.324 nan 8.280 nan 0.000 0.509 53 A N 0.017 123.012 122.820 0.291 0.000 1.902 53 A HA -0.107 4.229 4.320 0.026 0.000 0.217 53 A C 2.489 180.034 177.584 -0.064 0.000 1.181 53 A CA 1.908 53.990 52.037 0.075 0.000 0.623 53 A CB -1.230 17.700 19.000 -0.118 0.000 0.818 53 A HN 0.388 nan 8.150 nan 0.000 0.443 54 A N -1.105 121.666 122.820 -0.083 0.000 1.902 54 A HA -0.208 4.127 4.320 0.026 0.000 0.217 54 A C 2.385 179.922 177.584 -0.077 0.000 1.181 54 A CA 1.645 53.595 52.037 -0.144 0.000 0.623 54 A CB -1.474 17.453 19.000 -0.123 0.000 0.818 54 A HN 0.728 nan 8.150 nan 0.000 0.443 55 C N -0.111 119.185 119.300 -0.006 0.000 2.393 55 C HA -0.183 4.293 4.460 0.026 0.000 0.276 55 C C 2.624 177.632 174.990 0.029 0.000 1.215 55 C CA 1.768 60.803 59.018 0.028 0.000 1.743 55 C CB -1.362 26.426 27.740 0.080 0.000 2.044 55 C HN 0.708 nan 8.230 nan 0.000 0.464 56 E N 0.022 120.250 120.200 0.047 0.000 2.208 56 E HA -0.072 4.293 4.350 0.026 0.000 0.193 56 E C 2.283 178.880 176.600 -0.005 0.000 0.988 56 E CA 0.985 57.409 56.400 0.040 0.000 0.828 56 E CB -0.221 29.529 29.700 0.083 0.000 0.763 56 E HN 0.755 nan 8.360 nan 0.000 0.478 57 A N 0.906 123.684 122.820 -0.070 0.000 2.019 57 A HA -0.100 4.236 4.320 0.026 0.000 0.219 57 A C 1.982 179.573 177.584 0.011 0.000 1.164 57 A CA 0.874 52.838 52.037 -0.123 0.000 0.644 57 A CB -0.193 18.576 19.000 -0.386 0.000 0.805 57 A HN 0.158 nan 8.150 nan 0.000 0.449 58 L N -2.072 119.165 121.223 0.024 0.000 2.585 58 L HA 0.233 4.589 4.340 0.026 0.000 0.226 58 L C 1.570 178.478 176.870 0.063 0.000 1.113 58 L CA 0.719 55.614 54.840 0.090 0.000 0.876 58 L CB 0.083 42.188 42.059 0.076 0.000 1.072 58 L HN 0.596 nan 8.230 nan 0.000 0.468 59 G N -0.169 108.658 108.800 0.044 0.000 2.184 59 G HA2 -0.188 3.787 3.960 0.026 0.000 0.206 59 G HA3 -0.188 3.787 3.960 0.026 0.000 0.206 59 G C 0.549 175.469 174.900 0.032 0.000 0.995 59 G CA -0.284 44.838 45.100 0.037 0.000 0.651 59 G HN 0.459 nan 8.290 nan 0.000 0.511 60 G N 0.065 108.886 108.800 0.035 0.000 2.539 60 G HA2 0.502 4.478 3.960 0.026 0.000 0.258 60 G HA3 0.502 4.478 3.960 0.026 0.000 0.258 60 G C 0.110 175.032 174.900 0.038 0.000 1.202 60 G CA -0.383 44.739 45.100 0.036 0.000 0.851 60 G HN 0.186 nan 8.290 nan 0.000 0.556 61 K N 1.641 122.060 120.400 0.032 0.000 2.326 61 K HA 0.164 4.500 4.320 0.026 0.000 0.275 61 K C -1.331 175.294 176.600 0.043 0.000 1.018 61 K CA -2.303 53.998 56.287 0.024 0.000 0.962 61 K CB 1.751 34.258 32.500 0.012 0.000 0.953 61 K HN 0.174 nan 8.250 nan 0.000 0.475 62 P HA -0.201 nan 4.420 nan 0.000 0.217 62 P C 0.871 178.239 177.300 0.113 0.000 1.150 62 P CA 1.287 64.427 63.100 0.067 0.000 0.832 62 P CB 0.233 31.858 31.700 -0.126 0.000 0.787 63 E N 0.988 121.200 120.200 0.021 0.000 2.265 63 E HA -0.227 4.138 4.350 0.026 0.000 0.196 63 E C 1.772 178.428 176.600 0.094 0.000 0.996 63 E CA 1.006 57.440 56.400 0.057 0.000 0.832 63 E CB -0.943 28.758 29.700 0.002 0.000 0.756 63 E HN 0.365 nan 8.360 nan 0.000 0.491 64 Q N 0.407 120.253 119.800 0.077 0.000 2.234 64 Q HA -0.058 4.298 4.340 0.026 0.000 0.206 64 Q C 1.793 177.834 176.000 0.068 0.000 0.980 64 Q CA 1.621 57.460 55.803 0.060 0.000 0.869 64 Q CB -0.111 28.656 28.738 0.047 0.000 0.912 64 Q HN 0.456 nan 8.270 nan 0.000 0.436 65 A N 0.211 123.100 122.820 0.115 0.000 2.307 65 A HA 0.027 4.363 4.320 0.026 0.000 0.218 65 A C 1.131 178.737 177.584 0.036 0.000 1.228 65 A CA -0.136 51.936 52.037 0.058 0.000 0.857 65 A CB 0.037 19.062 19.000 0.041 0.000 0.897 65 A HN 0.203 nan 8.150 nan 0.000 0.495 66 N N 1.284 120.073 118.700 0.149 0.000 2.104 66 N HA -0.158 4.597 4.740 0.026 0.000 0.190 66 N C 1.858 177.377 175.510 0.016 0.000 1.024 66 N CA 1.756 54.890 53.050 0.140 0.000 0.853 66 N CB -0.569 37.997 38.487 0.131 0.000 1.008 66 N HN 0.486 nan 8.380 nan 0.000 0.424 67 G N 0.438 109.238 108.800 0.000 0.000 2.421 67 G HA2 -0.187 3.789 3.960 0.026 0.000 0.216 67 G HA3 -0.187 3.789 3.960 0.026 0.000 0.216 67 G C 1.668 176.528 174.900 -0.066 0.000 1.171 67 G CA 1.354 46.438 45.100 -0.027 0.000 0.775 67 G HN 0.463 nan 8.290 nan 0.000 0.543 68 A N 1.277 124.047 122.820 -0.083 0.000 1.865 68 A HA 0.170 4.506 4.320 0.026 0.000 0.217 68 A C 2.861 180.341 177.584 -0.174 0.000 1.191 68 A CA 2.654 54.617 52.037 -0.122 0.000 0.623 68 A CB -0.998 17.930 19.000 -0.121 0.000 0.826 68 A HN 0.893 nan 8.150 nan 0.000 0.444 69 A N -0.966 121.696 122.820 -0.264 0.000 1.883 69 A HA -0.200 4.135 4.320 0.026 0.000 0.217 69 A C 2.353 179.842 177.584 -0.157 0.000 1.186 69 A CA 1.787 53.622 52.037 -0.336 0.000 0.624 69 A CB -1.402 17.176 19.000 -0.703 0.000 0.822 69 A HN 0.629 nan 8.150 nan 0.000 0.444 70 C N -1.075 118.172 119.300 -0.088 0.000 2.413 70 C HA 0.001 4.477 4.460 0.026 0.000 0.276 70 C C 3.343 178.300 174.990 -0.054 0.000 1.236 70 C CA 0.912 59.909 59.018 -0.035 0.000 1.735 70 C CB -1.431 26.294 27.740 -0.023 0.000 2.031 70 C HN 0.706 nan 8.230 nan 0.000 0.474 71 A N 0.976 123.738 122.820 -0.095 0.000 1.858 71 A HA -0.117 4.219 4.320 0.026 0.000 0.216 71 A C 2.327 179.838 177.584 -0.123 0.000 1.190 71 A CA 2.503 54.459 52.037 -0.136 0.000 0.617 71 A CB -0.995 17.895 19.000 -0.183 0.000 0.827 71 A HN 0.666 nan 8.150 nan 0.000 0.443 72 V N -1.784 118.061 119.914 -0.115 0.000 2.407 72 V HA -0.200 3.935 4.120 0.026 0.000 0.248 72 V C 2.169 178.245 176.094 -0.031 0.000 1.055 72 V CA 2.682 64.929 62.300 -0.089 0.000 1.049 72 V CB -0.964 30.792 31.823 -0.112 0.000 0.662 72 V HN 0.520 nan 8.190 nan 0.000 0.455 73 E N 0.736 120.925 120.200 -0.019 0.000 2.150 73 E HA -0.076 4.289 4.350 0.026 0.000 0.193 73 E C 1.951 178.601 176.600 0.083 0.000 0.985 73 E CA 1.495 57.925 56.400 0.050 0.000 0.814 73 E CB -0.444 29.281 29.700 0.042 0.000 0.752 73 E HN 0.702 nan 8.360 nan 0.000 0.466 74 L N 0.021 121.279 121.223 0.057 0.000 2.072 74 L HA -0.122 4.234 4.340 0.026 0.000 0.205 74 L C 2.189 179.120 176.870 0.102 0.000 1.079 74 L CA 0.457 55.348 54.840 0.085 0.000 0.752 74 L CB -0.400 41.694 42.059 0.057 0.000 0.906 74 L HN 0.226 nan 8.230 nan 0.000 0.436 75 I N -0.126 120.490 120.570 0.077 0.000 2.151 75 I HA -0.364 3.822 4.170 0.026 0.000 0.243 75 I C 2.584 178.720 176.117 0.033 0.000 1.080 75 I CA 1.909 63.295 61.300 0.143 0.000 1.339 75 I CB -1.328 36.701 38.000 0.048 0.000 1.039 75 I HN 0.384 nan 8.210 nan 0.000 0.409 76 H N 1.382 120.410 119.070 -0.070 0.000 2.319 76 H HA -0.103 4.469 4.556 0.027 0.000 0.299 76 H C 2.171 177.432 175.328 -0.111 0.000 1.092 76 H CA 2.090 58.073 56.048 -0.110 0.000 1.302 76 H CB -0.055 29.655 29.762 -0.088 0.000 1.373 76 H HN 0.271 nan 8.280 nan 0.000 0.497 77 A N 0.301 123.027 122.820 -0.157 0.000 1.883 77 A HA -0.241 4.094 4.320 0.026 0.000 0.217 77 A C 2.408 179.899 177.584 -0.155 0.000 1.186 77 A CA 1.893 53.824 52.037 -0.176 0.000 0.624 77 A CB -1.499 17.477 19.000 -0.041 0.000 0.822 77 A HN 0.783 nan 8.150 nan 0.000 0.444 78 Y N 1.781 121.986 120.300 -0.159 0.000 2.242 78 Y HA -0.157 4.409 4.550 0.026 0.000 0.291 78 Y C 2.549 178.300 175.900 -0.248 0.000 1.137 78 Y CA 1.578 59.546 58.100 -0.220 0.000 1.181 78 Y CB -1.040 37.295 38.460 -0.207 0.000 0.989 78 Y HN 0.367 nan 8.280 nan 0.000 0.527 79 S N 0.842 115.963 115.700 -0.964 0.000 2.383 79 S HA -0.211 4.274 4.470 0.026 0.000 0.229 79 S C 1.926 176.323 174.600 -0.338 0.000 1.030 79 S CA 1.663 59.396 58.200 -0.778 0.000 1.002 79 S CB -1.154 61.710 63.200 -0.561 0.000 0.829 79 S HN 0.584 nan 8.310 nan 0.000 0.467 80 L N 0.885 121.929 121.223 -0.298 0.000 2.072 80 L HA -0.006 4.350 4.340 0.026 0.000 0.205 80 L C 2.769 179.609 176.870 -0.050 0.000 1.079 80 L CA 0.845 55.582 54.840 -0.173 0.000 0.752 80 L CB -0.769 41.145 42.059 -0.242 0.000 0.906 80 L HN 0.233 nan 8.230 nan 0.000 0.436 81 V N -0.365 119.524 119.914 -0.041 0.000 2.255 81 V HA -0.348 3.788 4.120 0.026 0.000 0.247 81 V C 2.345 178.567 176.094 0.215 0.000 1.051 81 V CA 2.012 64.366 62.300 0.091 0.000 1.018 81 V CB -0.865 31.003 31.823 0.074 0.000 0.641 81 V HN 0.492 nan 8.190 nan 0.000 0.445 82 H N -0.785 118.314 119.070 0.048 0.000 2.389 82 H HA -0.197 4.375 4.556 0.026 0.000 0.299 82 H C 2.303 177.633 175.328 0.004 0.000 1.081 82 H CA 1.387 57.461 56.048 0.043 0.000 1.345 82 H CB 0.088 29.903 29.762 0.089 0.000 1.393 82 H HN 0.550 nan 8.280 nan 0.000 0.520 83 D N 0.454 120.921 120.400 0.111 0.000 2.144 83 D HA -0.153 4.503 4.640 0.026 0.000 0.199 83 D C 1.518 177.850 176.300 0.053 0.000 0.984 83 D CA 1.257 55.288 54.000 0.052 0.000 0.834 83 D CB 0.002 40.810 40.800 0.014 0.000 0.955 83 D HN 0.216 nan 8.370 nan 0.000 0.465 84 D N -0.171 120.280 120.400 0.084 0.000 2.310 84 D HA -0.034 4.622 4.640 0.026 0.000 0.212 84 D C 0.571 176.881 176.300 0.017 0.000 0.965 84 D CA 0.192 54.269 54.000 0.128 0.000 0.879 84 D CB -0.120 40.821 40.800 0.234 0.000 0.921 84 D HN 0.356 nan 8.370 nan 0.000 0.510 85 L N 1.042 122.211 121.223 -0.090 0.000 2.499 85 L HA -0.030 4.326 4.340 0.026 0.000 0.281 85 L C -0.988 175.708 176.870 -0.290 0.000 1.234 85 L CA -1.085 53.550 54.840 -0.342 0.000 0.839 85 L CB 0.087 42.033 42.059 -0.189 0.000 1.104 85 L HN -0.174 nan 8.230 nan 0.000 0.500 86 P HA -0.171 nan 4.420 nan 0.000 0.216 86 P C 0.242 177.487 177.300 -0.091 0.000 1.150 86 P CA 1.291 64.291 63.100 -0.166 0.000 0.843 86 P CB 0.130 31.751 31.700 -0.133 0.000 0.787 90 D N 1.820 122.222 120.400 0.004 0.000 2.697 90 D HA -0.162 4.494 4.640 0.026 0.000 0.238 90 D C -1.129 175.229 176.300 0.096 0.000 1.152 90 D CA 0.763 54.775 54.000 0.020 0.000 0.666 90 D CB -0.688 40.119 40.800 0.011 0.000 1.037 90 D HN 0.123 nan 8.370 nan 0.000 0.423 91 D N 0.178 120.673 120.400 0.158 0.000 2.168 91 D HA 0.207 4.862 4.640 0.026 0.000 0.246 91 D C 0.906 177.338 176.300 0.220 0.000 1.050 91 D CA -0.467 53.630 54.000 0.160 0.000 0.857 91 D CB 1.280 42.153 40.800 0.121 0.000 1.169 91 D HN 0.053 nan 8.370 nan 0.000 0.453 92 D N 0.920 121.385 120.400 0.109 0.000 2.327 92 D HA 0.135 4.791 4.640 0.026 0.000 0.205 92 D C 0.225 176.523 176.300 -0.003 0.000 0.989 92 D CA 0.548 54.563 54.000 0.025 0.000 0.873 92 D CB 0.696 41.513 40.800 0.029 0.000 0.955 92 D HN 0.293 nan 8.370 nan 0.000 0.515 93 L N -0.160 121.081 121.223 0.031 0.000 2.388 93 L HA 0.541 4.897 4.340 0.026 0.000 0.264 93 L C -0.254 176.638 176.870 0.037 0.000 0.998 93 L CA -0.959 53.898 54.840 0.028 0.000 0.817 93 L CB 2.968 45.042 42.059 0.025 0.000 1.338 93 L HN -0.351 nan 8.230 nan 0.000 0.414 94 R N 1.611 122.129 120.500 0.030 0.000 2.514 94 R HA 0.442 4.797 4.340 0.026 0.000 0.296 94 R C -0.583 175.724 176.300 0.012 0.000 1.012 94 R CA -0.613 55.502 56.100 0.024 0.000 0.897 94 R CB 1.131 31.442 30.300 0.019 0.000 1.184 94 R HN 0.612 nan 8.270 nan 0.000 0.440 95 R N 2.974 123.485 120.500 0.019 0.000 3.416 95 R HA -0.252 4.104 4.340 0.026 0.000 0.263 95 R C 0.639 176.945 176.300 0.010 0.000 1.053 95 R CA 0.964 57.074 56.100 0.016 0.000 0.705 95 R CB -1.580 28.726 30.300 0.010 0.000 1.124 95 R HN 1.198 nan 8.270 nan 0.000 0.444 96 G N -1.237 107.571 108.800 0.014 0.000 2.284 96 G HA2 -0.350 3.626 3.960 0.026 0.000 0.247 96 G HA3 -0.350 3.626 3.960 0.026 0.000 0.247 96 G C 0.086 174.995 174.900 0.015 0.000 1.012 96 G CA 0.628 45.736 45.100 0.014 0.000 0.618 96 G HN 0.457 nan 8.290 nan 0.000 0.521 97 Q N 0.863 120.671 119.800 0.013 0.000 2.248 97 Q HA 0.523 4.878 4.340 0.026 0.000 0.263 97 Q C -2.712 173.322 176.000 0.056 0.000 1.007 97 Q CA -2.250 53.572 55.803 0.032 0.000 0.877 97 Q CB 1.746 30.489 28.738 0.008 0.000 1.315 97 Q HN 0.135 nan 8.270 nan 0.000 0.454 98 P HA -0.081 nan 4.420 nan 0.000 0.266 98 P C -0.430 176.951 177.300 0.136 0.000 1.195 98 P CA 0.263 63.405 63.100 0.070 0.000 0.768 98 P CB 0.338 32.066 31.700 0.047 0.000 0.838 99 T N -0.779 113.785 114.554 0.017 0.000 2.788 99 T HA 0.107 4.473 4.350 0.026 0.000 0.287 99 T C 1.323 176.078 174.700 0.091 0.000 1.007 99 T CA -0.228 61.899 62.100 0.045 0.000 1.005 99 T CB -0.176 68.663 68.868 -0.048 0.000 1.012 99 T HN 0.251 nan 8.240 nan 0.000 0.530 100 T N 1.023 115.714 114.554 0.228 0.000 2.746 100 T HA -0.140 4.226 4.350 0.026 0.000 0.267 100 T C 1.703 176.531 174.700 0.213 0.000 1.039 100 T CA 2.102 64.389 62.100 0.312 0.000 1.142 100 T CB -0.719 68.309 68.868 0.267 0.000 0.866 100 T HN 0.993 nan 8.240 nan 0.000 0.444 101 H N 0.581 119.747 119.070 0.159 0.000 2.521 101 H HA 0.214 4.786 4.556 0.026 0.000 0.286 101 H C 2.032 177.415 175.328 0.090 0.000 1.034 101 H CA 0.784 56.903 56.048 0.119 0.000 1.278 101 H CB 0.030 29.843 29.762 0.085 0.000 1.386 101 H HN 0.041 nan 8.280 nan 0.000 0.567 102 K N 0.814 120.975 120.400 -0.398 0.000 2.098 102 K HA 0.240 4.576 4.320 0.026 0.000 0.203 102 K C 2.360 178.869 176.600 -0.152 0.000 1.051 102 K CA 1.005 57.151 56.287 -0.235 0.000 0.957 102 K CB -0.347 31.996 32.500 -0.262 0.000 0.738 102 K HN 0.434 nan 8.250 nan 0.000 0.447 103 A N -0.040 122.674 122.820 -0.176 0.000 1.968 103 A HA 0.033 4.368 4.320 0.026 0.000 0.217 103 A C 1.421 178.667 177.584 -0.563 0.000 1.169 103 A CA 1.024 52.811 52.037 -0.417 0.000 0.638 103 A CB -0.186 18.339 19.000 -0.791 0.000 0.812 103 A HN 0.116 nan 8.150 nan 0.000 0.446 104 F N -0.320 119.515 119.950 -0.192 0.000 2.379 104 F HA 0.358 4.901 4.527 0.026 0.000 0.196 104 F C 0.543 176.316 175.800 -0.046 0.000 1.142 104 F CA 0.348 58.280 58.000 -0.113 0.000 1.102 104 F CB -0.016 38.928 39.000 -0.093 0.000 1.438 104 F HN 0.304 nan 8.300 nan 0.000 0.569 105 D N -1.375 119.158 120.400 0.221 0.000 2.713 105 D HA 0.125 4.780 4.640 0.026 0.000 0.306 105 D C 0.078 176.477 176.300 0.165 0.000 1.299 105 D CA -0.448 53.639 54.000 0.145 0.000 0.823 105 D CB 0.856 41.713 40.800 0.096 0.000 1.353 105 D HN 0.266 nan 8.370 nan 0.000 0.447 106 E N -0.302 119.977 120.200 0.132 0.000 2.077 106 E HA 0.037 4.403 4.350 0.026 0.000 0.193 106 E C 1.097 177.737 176.600 0.067 0.000 0.989 106 E CA 1.271 57.731 56.400 0.100 0.000 0.800 106 E CB -0.088 29.635 29.700 0.038 0.000 0.746 106 E HN 0.524 nan 8.360 nan 0.000 0.452 110 I N 1.262 121.902 120.570 0.116 0.000 2.091 110 I HA -0.325 3.860 4.170 0.026 0.000 0.239 110 I C 2.391 178.642 176.117 0.223 0.000 1.061 110 I CA 2.063 63.434 61.300 0.119 0.000 1.317 110 I CB -0.311 37.673 38.000 -0.026 0.000 1.031 110 I HN 0.398 nan 8.210 nan 0.000 0.401 111 L N 0.244 121.521 121.223 0.090 0.000 2.083 111 L HA -0.212 4.144 4.340 0.026 0.000 0.209 111 L C 2.842 179.717 176.870 0.009 0.000 1.083 111 L CA 1.240 56.107 54.840 0.045 0.000 0.752 111 L CB -0.844 41.218 42.059 0.006 0.000 0.899 111 L HN 0.288 nan 8.230 nan 0.000 0.433 112 A N 0.530 123.343 122.820 -0.011 0.000 1.908 112 A HA -0.141 4.195 4.320 0.026 0.000 0.218 112 A C 2.419 179.976 177.584 -0.045 0.000 1.181 112 A CA 1.832 53.827 52.037 -0.071 0.000 0.627 112 A CB -1.199 17.725 19.000 -0.126 0.000 0.818 112 A HN 0.443 nan 8.150 nan 0.000 0.445 113 G N -0.326 108.479 108.800 0.009 0.000 2.402 113 G HA2 -0.217 3.759 3.960 0.026 0.000 0.216 113 G HA3 -0.217 3.759 3.960 0.026 0.000 0.216 113 G C 1.139 175.888 174.900 -0.252 0.000 1.162 113 G CA 1.162 46.167 45.100 -0.157 0.000 0.777 113 G HN 0.444 nan 8.290 nan 0.000 0.539 114 D N 0.687 121.042 120.400 -0.075 0.000 2.149 114 D HA -0.072 4.584 4.640 0.026 0.000 0.198 114 D C 2.624 178.831 176.300 -0.154 0.000 0.990 114 D CA 1.334 55.262 54.000 -0.119 0.000 0.839 114 D CB -0.647 40.157 40.800 0.006 0.000 0.948 114 D HN 0.330 nan 8.370 nan 0.000 0.460 115 G N 0.235 108.966 108.800 -0.114 0.000 2.403 115 G HA2 -0.133 3.843 3.960 0.026 0.000 0.216 115 G HA3 -0.133 3.843 3.960 0.026 0.000 0.216 115 G C 1.784 176.621 174.900 -0.104 0.000 1.154 115 G CA 0.038 45.069 45.100 -0.115 0.000 0.784 115 G HN 0.237 nan 8.290 nan 0.000 0.538 116 L N -0.141 121.027 121.223 -0.091 0.000 2.093 116 L HA -0.069 4.287 4.340 0.026 0.000 0.208 116 L C 2.971 179.802 176.870 -0.065 0.000 1.085 116 L CA 1.313 56.139 54.840 -0.023 0.000 0.755 116 L CB -0.281 41.803 42.059 0.043 0.000 0.904 116 L HN 0.310 nan 8.230 nan 0.000 0.435 117 Q N -0.456 119.199 119.800 -0.243 0.000 2.084 117 Q HA -0.205 4.151 4.340 0.026 0.000 0.202 117 Q C 2.247 178.255 176.000 0.013 0.000 0.978 117 Q CA 2.043 57.697 55.803 -0.249 0.000 0.844 117 Q CB 0.090 28.443 28.738 -0.642 0.000 0.898 117 Q HN 0.414 nan 8.270 nan 0.000 0.426 118 S N 0.717 116.417 115.700 -0.001 0.000 2.368 118 S HA -0.094 4.392 4.470 0.026 0.000 0.225 118 S C 1.869 176.522 174.600 0.089 0.000 1.030 118 S CA 0.923 59.177 58.200 0.090 0.000 0.999 118 S CB -0.232 62.971 63.200 0.005 0.000 0.844 118 S HN 0.378 nan 8.310 nan 0.000 0.459 119 L N 1.093 122.316 121.223 -0.000 0.000 2.131 119 L HA -0.162 4.194 4.340 0.026 0.000 0.210 119 L C 2.713 179.557 176.870 -0.044 0.000 1.092 119 L CA 1.016 55.833 54.840 -0.039 0.000 0.759 119 L CB -0.669 41.330 42.059 -0.100 0.000 0.903 119 L HN 0.338 nan 8.230 nan 0.000 0.435 120 A N -0.025 122.759 122.820 -0.059 0.000 1.902 120 A HA -0.222 4.113 4.320 0.026 0.000 0.217 120 A C 1.958 179.412 177.584 -0.217 0.000 1.181 120 A CA 1.585 53.523 52.037 -0.165 0.000 0.623 120 A CB -0.727 18.119 19.000 -0.256 0.000 0.818 120 A HN 0.312 nan 8.150 nan 0.000 0.443 121 F N 0.549 120.482 119.950 -0.029 0.000 2.163 121 F HA -0.099 4.443 4.527 0.026 0.000 0.297 121 F C 2.835 178.618 175.800 -0.029 0.000 1.094 121 F CA 1.446 59.431 58.000 -0.025 0.000 1.290 121 F CB -0.586 38.398 39.000 -0.026 0.000 1.017 121 F HN 0.118 nan 8.300 nan 0.000 0.483 122 S N 0.258 116.034 115.700 0.126 0.000 2.365 122 S HA -0.273 4.213 4.470 0.026 0.000 0.225 122 S C 2.401 177.008 174.600 0.011 0.000 1.039 122 S CA 1.274 59.505 58.200 0.052 0.000 1.033 122 S CB -0.886 62.325 63.200 0.018 0.000 0.887 122 S HN 0.385 nan 8.310 nan 0.000 0.447 123 A N 1.038 123.842 122.820 -0.026 0.000 1.948 123 A HA -0.101 4.234 4.320 0.026 0.000 0.220 123 A C 2.075 179.642 177.584 -0.028 0.000 1.177 123 A CA 1.423 53.433 52.037 -0.044 0.000 0.636 123 A CB -0.677 18.280 19.000 -0.073 0.000 0.815 123 A HN 0.406 nan 8.150 nan 0.000 0.449 124 L N -0.855 120.352 121.223 -0.027 0.000 2.201 124 L HA 0.037 4.393 4.340 0.026 0.000 0.212 124 L C 1.749 178.625 176.870 0.010 0.000 1.105 124 L CA 1.413 56.241 54.840 -0.019 0.000 0.775 124 L CB -0.154 41.892 42.059 -0.022 0.000 0.913 124 L HN 0.406 nan 8.230 nan 0.000 0.440 125 L N -1.338 119.900 121.223 0.025 0.000 2.693 125 L HA 0.177 4.533 4.340 0.026 0.000 0.235 125 L C 0.086 176.966 176.870 0.017 0.000 1.127 125 L CA -0.244 54.613 54.840 0.028 0.000 0.914 125 L CB -0.066 42.019 42.059 0.043 0.000 1.193 125 L HN 0.103 nan 8.230 nan 0.000 0.502 126 D N 2.347 122.752 120.400 0.008 0.000 2.371 126 D HA 0.062 4.717 4.640 0.026 0.000 0.256 126 D C -1.466 174.837 176.300 0.006 0.000 1.193 126 D CA -1.822 52.180 54.000 0.004 0.000 0.881 126 D CB 1.674 42.470 40.800 -0.006 0.000 1.143 126 D HN -0.051 nan 8.370 nan 0.000 0.473 127 P HA -0.037 nan 4.420 nan 0.000 0.226 127 P C 0.770 178.074 177.300 0.007 0.000 1.153 127 P CA 0.470 63.574 63.100 0.008 0.000 0.777 127 P CB 0.151 31.855 31.700 0.007 0.000 0.794 128 A N -0.638 122.185 122.820 0.006 0.000 2.209 128 A HA 0.048 4.384 4.320 0.026 0.000 0.212 128 A C 2.008 179.599 177.584 0.012 0.000 1.158 128 A CA 0.787 52.828 52.037 0.007 0.000 0.742 128 A CB -0.976 18.028 19.000 0.006 0.000 0.790 128 A HN 0.189 nan 8.150 nan 0.000 0.472 129 L N -1.480 119.751 121.223 0.012 0.000 2.749 129 L HA 0.214 4.570 4.340 0.026 0.000 0.242 129 L C -0.162 176.722 176.870 0.023 0.000 1.103 129 L CA 0.102 54.954 54.840 0.019 0.000 0.906 129 L CB 0.513 42.578 42.059 0.010 0.000 1.228 129 L HN 0.215 nan 8.230 nan 0.000 0.517 130 S N -1.125 114.586 115.700 0.017 0.000 2.579 130 S HA 0.325 4.811 4.470 0.026 0.000 0.272 130 S C -0.886 173.723 174.600 0.015 0.000 1.141 130 S CA -0.724 57.487 58.200 0.018 0.000 0.843 130 S CB 2.090 65.298 63.200 0.013 0.000 1.122 130 S HN 0.059 nan 8.310 nan 0.000 0.468 131 D N 0.435 120.845 120.400 0.016 0.000 2.469 131 D HA 0.429 5.085 4.640 0.026 0.000 0.215 131 D C 0.648 176.956 176.300 0.013 0.000 1.154 131 D CA -0.260 53.748 54.000 0.013 0.000 0.832 131 D CB 0.230 41.037 40.800 0.013 0.000 1.008 131 D HN 0.677 nan 8.370 nan 0.000 0.506 132 A N 1.181 124.009 122.820 0.014 0.000 2.536 132 A HA 0.344 4.680 4.320 0.026 0.000 0.234 132 A C 1.014 178.606 177.584 0.013 0.000 1.076 132 A CA -0.276 51.769 52.037 0.014 0.000 0.769 132 A CB 0.087 19.096 19.000 0.014 0.000 1.020 132 A HN 0.292 nan 8.150 nan 0.000 0.508 133 S N 0.610 116.318 115.700 0.013 0.000 2.569 133 S HA 0.322 4.808 4.470 0.026 0.000 0.274 133 S C 1.415 176.023 174.600 0.013 0.000 1.353 133 S CA -0.140 58.068 58.200 0.012 0.000 1.023 133 S CB 0.594 63.801 63.200 0.012 0.000 0.876 133 S HN 1.743 nan 8.310 nan 0.000 0.540 134 A N 1.098 123.925 122.820 0.012 0.000 1.917 134 A HA -0.218 4.118 4.320 0.026 0.000 0.219 134 A C 2.164 179.757 177.584 0.015 0.000 1.182 134 A CA 1.931 53.976 52.037 0.014 0.000 0.633 134 A CB -1.234 17.773 19.000 0.011 0.000 0.819 134 A HN 1.045 nan 8.150 nan 0.000 0.448 135 E N 0.035 120.244 120.200 0.014 0.000 2.049 135 E HA -0.244 4.122 4.350 0.026 0.000 0.198 135 E C 1.941 178.552 176.600 0.017 0.000 1.007 135 E CA 1.802 58.211 56.400 0.015 0.000 0.809 135 E CB -0.374 29.334 29.700 0.013 0.000 0.749 135 E HN 0.646 nan 8.360 nan 0.000 0.450 136 I N 0.680 121.260 120.570 0.017 0.000 2.194 136 I HA -0.311 3.875 4.170 0.026 0.000 0.246 136 I C 2.915 179.044 176.117 0.020 0.000 1.093 136 I CA 1.557 62.867 61.300 0.017 0.000 1.355 136 I CB -0.306 37.703 38.000 0.015 0.000 1.046 136 I HN 0.130 nan 8.210 nan 0.000 0.413 137 R N 0.443 120.955 120.500 0.021 0.000 2.075 137 R HA -0.108 4.248 4.340 0.026 0.000 0.232 137 R C 2.344 178.667 176.300 0.039 0.000 1.126 137 R CA 1.211 57.328 56.100 0.028 0.000 0.963 137 R CB -0.421 29.895 30.300 0.026 0.000 0.858 137 R HN 0.347 nan 8.270 nan 0.000 0.435 138 L N 0.500 121.743 121.223 0.034 0.000 2.083 138 L HA -0.149 4.207 4.340 0.026 0.000 0.209 138 L C 1.837 178.733 176.870 0.043 0.000 1.083 138 L CA 0.949 55.811 54.840 0.037 0.000 0.752 138 L CB -0.392 41.682 42.059 0.025 0.000 0.899 138 L HN 0.151 nan 8.230 nan 0.000 0.433 142 T N 0.727 115.344 114.554 0.106 0.000 2.737 142 T HA -0.162 4.203 4.350 0.026 0.000 0.265 142 T C 1.880 176.632 174.700 0.086 0.000 1.038 142 T CA 2.611 64.761 62.100 0.083 0.000 1.144 142 T CB -0.194 68.704 68.868 0.051 0.000 0.866 142 T HN 0.554 nan 8.240 nan 0.000 0.434 143 T N 2.487 117.080 114.554 0.066 0.000 2.684 143 T HA -0.065 4.301 4.350 0.026 0.000 0.267 143 T C 1.900 176.633 174.700 0.054 0.000 1.036 143 T CA 0.974 63.102 62.100 0.047 0.000 1.148 143 T CB -0.500 68.383 68.868 0.025 0.000 0.863 143 T HN 0.100 nan 8.240 nan 0.000 0.436 144 L N 1.258 122.519 121.223 0.063 0.000 2.046 144 L HA 0.099 4.455 4.340 0.026 0.000 0.208 144 L C 2.612 179.561 176.870 0.131 0.000 1.077 144 L CA 1.829 56.685 54.840 0.026 0.000 0.747 144 L CB -0.973 41.028 42.059 -0.097 0.000 0.896 144 L HN 0.227 nan 8.230 nan 0.000 0.432 145 A N -1.106 121.891 122.820 0.295 0.000 1.902 145 A HA -0.264 4.072 4.320 0.026 0.000 0.217 145 A C 2.259 179.950 177.584 0.178 0.000 1.181 145 A CA 1.690 53.936 52.037 0.349 0.000 0.623 145 A CB -0.687 18.462 19.000 0.249 0.000 0.818 145 A HN 0.570 nan 8.150 nan 0.000 0.443 146 Q N -0.039 119.832 119.800 0.117 0.000 2.050 146 Q HA -0.054 4.302 4.340 0.026 0.000 0.202 146 Q C 2.052 178.091 176.000 0.065 0.000 0.980 146 Q CA 2.326 58.176 55.803 0.078 0.000 0.840 146 Q CB -0.611 28.159 28.738 0.053 0.000 0.898 146 Q HN 0.545 nan 8.270 nan 0.000 0.424 147 A N -0.084 122.766 122.820 0.050 0.000 1.933 147 A HA 0.022 4.357 4.320 0.026 0.000 0.218 147 A C 2.181 179.791 177.584 0.043 0.000 1.175 147 A CA 1.770 53.819 52.037 0.021 0.000 0.628 147 A CB -0.901 18.097 19.000 -0.003 0.000 0.814 147 A HN 0.506 nan 8.150 nan 0.000 0.444 148 A N -0.669 122.201 122.820 0.084 0.000 2.081 148 A HA 0.451 4.787 4.320 0.026 0.000 0.214 148 A C 1.612 179.289 177.584 0.154 0.000 1.158 148 A CA 1.026 53.134 52.037 0.119 0.000 0.724 148 A CB -0.788 18.308 19.000 0.160 0.000 0.826 148 A HN 0.660 nan 8.150 nan 0.000 0.463 149 G N -0.480 108.407 108.800 0.146 0.000 2.494 149 G HA2 0.374 4.350 3.960 0.026 0.000 0.270 149 G HA3 0.374 4.350 3.960 0.026 0.000 0.270 149 G C -1.259 173.713 174.900 0.119 0.000 1.423 149 G CA -0.116 45.068 45.100 0.140 0.000 1.055 149 G HN 0.109 nan 8.290 nan 0.000 0.536 150 P HA 0.053 nan 4.420 nan 0.000 0.233 150 P C 0.891 178.254 177.300 0.104 0.000 1.167 150 P CA 1.263 64.419 63.100 0.094 0.000 0.770 150 P CB 0.327 32.072 31.700 0.075 0.000 0.837 151 A N -0.748 122.141 122.820 0.115 0.000 2.387 151 A HA 0.545 4.881 4.320 0.026 0.000 0.234 151 A C 1.111 178.810 177.584 0.191 0.000 1.253 151 A CA 0.241 52.369 52.037 0.152 0.000 0.894 151 A CB -0.296 18.773 19.000 0.115 0.000 0.963 151 A HN 0.309 nan 8.150 nan 0.000 0.508 155 G N 0.847 109.702 108.800 0.091 0.000 2.418 155 G HA2 -0.078 3.897 3.960 0.026 0.000 0.217 155 G HA3 -0.078 3.897 3.960 0.026 0.000 0.217 155 G C 1.538 176.456 174.900 0.031 0.000 1.158 155 G CA 1.470 46.607 45.100 0.061 0.000 0.771 155 G HN 0.724 nan 8.290 nan 0.000 0.545 156 G N -0.106 108.738 108.800 0.072 0.000 2.422 156 G HA2 -0.180 3.796 3.960 0.026 0.000 0.218 156 G HA3 -0.180 3.796 3.960 0.026 0.000 0.218 156 G C 1.827 176.754 174.900 0.046 0.000 1.146 156 G CA 1.011 46.150 45.100 0.065 0.000 0.769 156 G HN 0.358 nan 8.290 nan 0.000 0.547 157 Q N 0.397 120.227 119.800 0.049 0.000 2.124 157 Q HA -0.009 4.347 4.340 0.026 0.000 0.202 157 Q C 2.951 178.971 176.000 0.033 0.000 0.977 157 Q CA 1.408 57.235 55.803 0.041 0.000 0.850 157 Q CB -0.536 28.228 28.738 0.044 0.000 0.901 157 Q HN 0.476 nan 8.270 nan 0.000 0.429 158 A N 0.577 123.416 122.820 0.032 0.000 1.897 158 A HA -0.096 4.240 4.320 0.026 0.000 0.215 158 A C 2.167 179.760 177.584 0.014 0.000 1.181 158 A CA 0.803 52.854 52.037 0.024 0.000 0.620 158 A CB -0.550 18.466 19.000 0.027 0.000 0.821 158 A HN 0.282 nan 8.150 nan 0.000 0.443 159 I N -0.138 120.437 120.570 0.008 0.000 2.226 159 I HA -0.251 3.935 4.170 0.026 0.000 0.245 159 I C 2.321 178.440 176.117 0.003 0.000 1.100 159 I CA 1.608 62.911 61.300 0.006 0.000 1.374 159 I CB -0.341 37.660 38.000 0.002 0.000 1.057 159 I HN 0.317 nan 8.210 nan 0.000 0.413 160 D N 1.230 121.634 120.400 0.007 0.000 2.103 160 D HA -0.198 4.457 4.640 0.026 0.000 0.190 160 D C 2.298 178.601 176.300 0.004 0.000 0.997 160 D CA 1.686 55.689 54.000 0.006 0.000 0.833 160 D CB -0.225 40.588 40.800 0.023 0.000 0.961 160 D HN 0.234 nan 8.370 nan 0.000 0.447 161 L N 0.043 121.271 121.223 0.009 0.000 2.013 161 L HA -0.152 4.204 4.340 0.026 0.000 0.212 161 L C 2.530 179.400 176.870 0.000 0.000 1.073 161 L CA 1.622 56.465 54.840 0.005 0.000 0.753 161 L CB -0.691 41.373 42.059 0.008 0.000 0.890 161 L HN 0.155 nan 8.230 nan 0.000 0.432 162 G N -2.077 106.723 108.800 -0.000 0.000 2.848 162 G HA2 -0.094 3.882 3.960 0.026 0.000 0.208 162 G HA3 -0.094 3.882 3.960 0.026 0.000 0.208 162 G C 1.415 176.309 174.900 -0.010 0.000 1.152 162 G CA 0.459 45.556 45.100 -0.004 0.000 0.789 162 G HN 0.323 nan 8.290 nan 0.000 0.531 163 S N -0.349 115.344 115.700 -0.012 0.000 2.556 163 S HA 0.193 4.679 4.470 0.026 0.000 0.216 163 S C 0.794 175.382 174.600 -0.019 0.000 0.970 163 S CA -0.430 57.759 58.200 -0.020 0.000 0.912 163 S CB 0.653 63.836 63.200 -0.027 0.000 0.790 163 S HN 0.075 nan 8.310 nan 0.000 0.504 164 V N 2.384 122.291 119.914 -0.013 0.000 2.540 164 V HA 0.410 4.546 4.120 0.026 0.000 0.297 164 V C 1.368 177.454 176.094 -0.014 0.000 1.024 164 V CA 1.204 63.497 62.300 -0.011 0.000 1.105 164 V CB -0.026 31.793 31.823 -0.007 0.000 0.938 164 V HN 0.610 nan 8.190 nan 0.000 0.482 165 G N 4.290 113.081 108.800 -0.015 0.000 4.731 165 G HA2 -0.215 3.760 3.960 0.026 0.000 0.266 165 G HA3 -0.215 3.760 3.960 0.026 0.000 0.266 165 G C 0.179 175.066 174.900 -0.021 0.000 1.635 165 G CA -0.107 44.984 45.100 -0.016 0.000 1.229 165 G HN 0.672 nan 8.290 nan 0.000 0.663 166 L N 1.203 122.413 121.223 -0.022 0.000 2.621 166 L HA 0.113 4.469 4.340 0.026 0.000 0.313 166 L C 0.793 177.644 176.870 -0.032 0.000 1.277 166 L CA 0.781 55.605 54.840 -0.027 0.000 0.857 166 L CB 0.197 42.238 42.059 -0.029 0.000 1.093 166 L HN 0.509 nan 8.230 nan 0.000 0.527 167 K N 3.937 124.317 120.400 -0.034 0.000 2.299 167 K HA 0.416 4.752 4.320 0.026 0.000 0.268 167 K C -0.886 175.686 176.600 -0.045 0.000 1.075 167 K CA -0.087 56.178 56.287 -0.038 0.000 0.936 167 K CB 0.241 32.721 32.500 -0.033 0.000 1.228 167 K HN 0.347 nan 8.250 nan 0.000 0.454 168 L N 3.906 125.095 121.223 -0.056 0.000 2.350 168 L HA 0.293 4.649 4.340 0.026 0.000 0.275 168 L C 0.619 177.448 176.870 -0.069 0.000 1.099 168 L CA -0.845 53.956 54.840 -0.065 0.000 0.808 168 L CB 0.877 42.886 42.059 -0.083 0.000 1.149 168 L HN 0.732 nan 8.230 nan 0.000 0.442 169 D N 1.018 121.382 120.400 -0.059 0.000 2.466 169 D HA 0.014 4.670 4.640 0.026 0.000 0.262 169 D C 0.581 176.845 176.300 -0.059 0.000 1.177 169 D CA -0.571 53.396 54.000 -0.056 0.000 1.035 169 D CB 0.724 41.499 40.800 -0.041 0.000 1.105 169 D HN 0.545 nan 8.370 nan 0.000 0.551 170 Q N -0.979 118.794 119.800 -0.044 0.000 2.084 170 Q HA -0.256 4.100 4.340 0.026 0.000 0.202 170 Q C 2.019 178.044 176.000 0.042 0.000 0.978 170 Q CA 1.479 57.272 55.803 -0.017 0.000 0.844 170 Q CB -0.042 28.700 28.738 0.008 0.000 0.898 170 Q HN 0.654 nan 8.270 nan 0.000 0.426 171 Q N -0.541 119.279 119.800 0.034 0.000 2.135 171 Q HA -0.184 4.172 4.340 0.026 0.000 0.204 171 Q C 1.771 177.818 176.000 0.079 0.000 0.981 171 Q CA 1.485 57.326 55.803 0.063 0.000 0.856 171 Q CB -0.158 28.597 28.738 0.028 0.000 0.902 171 Q HN 0.472 nan 8.270 nan 0.000 0.425 172 A N 0.342 123.177 122.820 0.025 0.000 1.970 172 A HA -0.086 4.250 4.320 0.026 0.000 0.216 172 A C 1.905 179.511 177.584 0.037 0.000 1.170 172 A CA 0.836 52.889 52.037 0.026 0.000 0.645 172 A CB -0.471 18.511 19.000 -0.029 0.000 0.816 172 A HN 0.464 nan 8.150 nan 0.000 0.447 173 L N 0.214 121.419 121.223 -0.030 0.000 2.056 173 L HA -0.101 4.254 4.340 0.026 0.000 0.207 173 L C 2.099 178.950 176.870 -0.032 0.000 1.078 173 L CA 2.240 56.996 54.840 -0.140 0.000 0.749 173 L CB -0.556 41.341 42.059 -0.269 0.000 0.901 173 L HN 0.498 nan 8.230 nan 0.000 0.433 174 E N -1.708 118.593 120.200 0.168 0.000 2.107 174 E HA -0.193 4.173 4.350 0.026 0.000 0.191 174 E C 0.476 177.231 176.600 0.259 0.000 0.982 174 E CA 0.524 57.105 56.400 0.300 0.000 0.809 174 E CB -0.219 29.672 29.700 0.318 0.000 0.756 174 E HN 0.461 nan 8.360 nan 0.000 0.459 178 R N 1.735 122.340 120.500 0.174 0.000 2.127 178 R HA -0.127 4.228 4.340 0.026 0.000 0.238 178 R C 0.841 177.071 176.300 -0.117 0.000 1.134 178 R CA 2.078 58.186 56.100 0.013 0.000 0.975 178 R CB -0.244 30.030 30.300 -0.044 0.000 0.865 178 R HN 0.497 nan 8.270 nan 0.000 0.447 179 H N -0.345 118.657 119.070 -0.114 0.000 2.329 179 H HA 0.092 4.664 4.556 0.027 0.000 0.306 179 H C 2.057 177.367 175.328 -0.029 0.000 1.062 179 H CA 1.714 57.696 56.048 -0.110 0.000 1.364 179 H CB -0.052 29.594 29.762 -0.194 0.000 1.409 179 H HN 0.116 nan 8.280 nan 0.000 0.519 180 K N -0.071 120.412 120.400 0.138 0.000 2.032 180 K HA -0.143 4.193 4.320 0.026 0.000 0.209 180 K C 1.543 178.195 176.600 0.088 0.000 1.048 180 K CA 2.193 58.548 56.287 0.114 0.000 0.927 180 K CB 0.130 32.719 32.500 0.149 0.000 0.712 180 K HN 0.535 nan 8.250 nan 0.000 0.441 181 T N -5.247 109.362 114.554 0.092 0.000 2.989 181 T HA 0.184 4.550 4.350 0.026 0.000 0.250 181 T C 1.920 176.613 174.700 -0.011 0.000 0.981 181 T CA 0.215 62.340 62.100 0.042 0.000 0.980 181 T CB 0.125 69.033 68.868 0.068 0.000 1.133 181 T HN 0.186 nan 8.240 nan 0.000 0.489 182 G N 1.819 110.616 108.800 -0.005 0.000 2.440 182 G HA2 0.001 3.977 3.960 0.026 0.000 0.218 182 G HA3 0.001 3.977 3.960 0.026 0.000 0.218 182 G C 1.810 176.664 174.900 -0.077 0.000 1.154 182 G CA 1.080 46.151 45.100 -0.049 0.000 0.767 182 G HN 0.733 nan 8.290 nan 0.000 0.552 183 A N 0.333 123.099 122.820 -0.089 0.000 1.877 183 A HA 0.037 4.373 4.320 0.026 0.000 0.216 183 A C 2.364 179.909 177.584 -0.065 0.000 1.186 183 A CA 1.751 53.731 52.037 -0.095 0.000 0.620 183 A CB -0.499 18.440 19.000 -0.103 0.000 0.822 183 A HN 0.442 nan 8.150 nan 0.000 0.443 184 L N -0.271 120.919 121.223 -0.056 0.000 2.156 184 L HA 0.016 4.371 4.340 0.026 0.000 0.208 184 L C 2.146 178.965 176.870 -0.085 0.000 1.095 184 L CA 1.280 56.084 54.840 -0.060 0.000 0.770 184 L CB -0.382 41.647 42.059 -0.049 0.000 0.914 184 L HN 0.434 nan 8.230 nan 0.000 0.439 185 I N -0.569 119.942 120.570 -0.098 0.000 2.179 185 I HA -0.300 3.886 4.170 0.026 0.000 0.242 185 I C 2.500 178.572 176.117 -0.075 0.000 1.088 185 I CA 1.659 62.892 61.300 -0.111 0.000 1.357 185 I CB -0.327 37.592 38.000 -0.135 0.000 1.051 185 I HN 0.394 nan 8.210 nan 0.000 0.409 186 E N 1.278 121.441 120.200 -0.063 0.000 2.077 186 E HA -0.255 4.111 4.350 0.026 0.000 0.193 186 E C 2.264 178.844 176.600 -0.034 0.000 0.989 186 E CA 1.334 57.712 56.400 -0.038 0.000 0.800 186 E CB -0.021 29.655 29.700 -0.039 0.000 0.746 186 E HN 0.483 nan 8.360 nan 0.000 0.452 187 A N 0.628 123.421 122.820 -0.045 0.000 1.908 187 A HA -0.188 4.147 4.320 0.026 0.000 0.218 187 A C 2.379 179.930 177.584 -0.055 0.000 1.181 187 A CA 1.833 53.844 52.037 -0.043 0.000 0.627 187 A CB -0.652 18.320 19.000 -0.047 0.000 0.818 187 A HN 0.302 nan 8.150 nan 0.000 0.445 188 S N -0.374 115.284 115.700 -0.071 0.000 2.359 188 S HA -0.229 4.257 4.470 0.026 0.000 0.222 188 S C 2.092 176.649 174.600 -0.070 0.000 1.038 188 S CA 2.094 60.241 58.200 -0.087 0.000 1.051 188 S CB -1.063 62.075 63.200 -0.103 0.000 0.944 188 S HN 1.035 nan 8.310 nan 0.000 0.433 189 V N 0.270 120.160 119.914 -0.040 0.000 2.427 189 V HA -0.078 4.058 4.120 0.026 0.000 0.248 189 V C 1.937 178.011 176.094 -0.033 0.000 1.051 189 V CA 1.332 63.614 62.300 -0.029 0.000 1.048 189 V CB -0.779 31.059 31.823 0.025 0.000 0.666 189 V HN 0.305 nan 8.190 nan 0.000 0.456 190 I N -0.232 120.325 120.570 -0.022 0.000 2.286 190 I HA -0.020 4.165 4.170 0.026 0.000 0.245 190 I C 2.398 178.504 176.117 -0.019 0.000 1.104 190 I CA 1.108 62.401 61.300 -0.011 0.000 1.397 190 I CB -1.204 36.794 38.000 -0.003 0.000 1.072 190 I HN 0.301 nan 8.210 nan 0.000 0.417 191 L N 0.911 122.113 121.223 -0.034 0.000 2.017 191 L HA -0.086 4.270 4.340 0.026 0.000 0.208 191 L C 2.629 179.473 176.870 -0.044 0.000 1.073 191 L CA 2.091 56.907 54.840 -0.040 0.000 0.745 191 L CB -1.787 40.236 42.059 -0.061 0.000 0.894 191 L HN 0.264 nan 8.230 nan 0.000 0.432 192 G N -1.051 107.712 108.800 -0.061 0.000 2.491 192 G HA2 -0.300 3.676 3.960 0.026 0.000 0.218 192 G HA3 -0.300 3.676 3.960 0.026 0.000 0.218 192 G C 1.696 176.581 174.900 -0.024 0.000 1.180 192 G CA 1.150 46.218 45.100 -0.053 0.000 0.774 192 G HN 0.532 nan 8.290 nan 0.000 0.562 193 A N 0.422 123.227 122.820 -0.026 0.000 1.902 193 A HA 0.072 4.408 4.320 0.026 0.000 0.217 193 A C 2.478 180.067 177.584 0.008 0.000 1.181 193 A CA 1.412 53.444 52.037 -0.009 0.000 0.623 193 A CB -0.458 18.539 19.000 -0.005 0.000 0.818 193 A HN 0.364 nan 8.150 nan 0.000 0.443 194 L N -0.858 120.367 121.223 0.004 0.000 2.083 194 L HA -0.205 4.151 4.340 0.026 0.000 0.209 194 L C 3.066 179.942 176.870 0.010 0.000 1.083 194 L CA 1.012 55.858 54.840 0.010 0.000 0.752 194 L CB -0.504 41.559 42.059 0.007 0.000 0.899 194 L HN 0.462 nan 8.230 nan 0.000 0.433 195 A N -0.077 122.746 122.820 0.005 0.000 2.019 195 A HA -0.221 4.115 4.320 0.026 0.000 0.219 195 A C 2.478 180.074 177.584 0.020 0.000 1.164 195 A CA 1.792 53.835 52.037 0.010 0.000 0.644 195 A CB -0.601 18.401 19.000 0.004 0.000 0.805 195 A HN 0.553 nan 8.150 nan 0.000 0.449 196 S N -1.404 114.310 115.700 0.022 0.000 2.442 196 S HA 0.210 4.695 4.470 0.026 0.000 0.236 196 S C 1.708 176.323 174.600 0.025 0.000 1.007 196 S CA 1.442 59.658 58.200 0.027 0.000 0.965 196 S CB -0.721 62.497 63.200 0.030 0.000 0.773 196 S HN 1.988 nan 8.310 nan 0.000 0.504 197 G N 1.343 110.156 108.800 0.022 0.000 2.184 197 G HA2 -0.293 3.683 3.960 0.026 0.000 0.264 197 G HA3 -0.293 3.683 3.960 0.026 0.000 0.264 197 G C 0.816 175.729 174.900 0.021 0.000 0.975 197 G CA 0.426 45.538 45.100 0.020 0.000 0.642 197 G HN 0.585 nan 8.290 nan 0.000 0.536 198 R N 0.007 120.523 120.500 0.027 0.000 2.508 198 R HA 0.540 4.896 4.340 0.026 0.000 0.300 198 R C 1.158 177.480 176.300 0.036 0.000 0.970 198 R CA 0.392 56.509 56.100 0.029 0.000 1.102 198 R CB 0.763 31.083 30.300 0.034 0.000 1.246 198 R HN 0.509 nan 8.270 nan 0.000 0.539 199 A N 1.789 124.631 122.820 0.036 0.000 2.454 199 A HA 0.145 4.481 4.320 0.026 0.000 0.260 199 A C -0.177 177.429 177.584 0.037 0.000 1.106 199 A CA 0.215 52.279 52.037 0.045 0.000 0.780 199 A CB 0.240 19.263 19.000 0.038 0.000 1.044 199 A HN 0.199 nan 8.150 nan 0.000 0.498 200 E N 1.118 121.343 120.200 0.040 0.000 2.249 200 E HA 0.252 4.618 4.350 0.026 0.000 0.263 200 E C 0.683 177.301 176.600 0.030 0.000 0.950 200 E CA -0.771 55.644 56.400 0.026 0.000 0.827 200 E CB 1.674 31.381 29.700 0.011 0.000 1.220 200 E HN 0.716 nan 8.360 nan 0.000 0.411 201 K N 1.151 121.564 120.400 0.021 0.000 2.044 201 K HA -0.178 4.158 4.320 0.026 0.000 0.210 201 K C 1.750 178.366 176.600 0.028 0.000 1.049 201 K CA 1.950 58.252 56.287 0.024 0.000 0.927 201 K CB -0.455 32.055 32.500 0.017 0.000 0.713 201 K HN 0.682 nan 8.250 nan 0.000 0.443 202 G N 0.717 109.526 108.800 0.014 0.000 2.440 202 G HA2 -0.274 3.701 3.960 0.026 0.000 0.218 202 G HA3 -0.274 3.701 3.960 0.026 0.000 0.218 202 G C 1.144 176.060 174.900 0.027 0.000 1.154 202 G CA 1.102 46.206 45.100 0.005 0.000 0.767 202 G HN 0.468 nan 8.290 nan 0.000 0.552 203 E N -0.017 120.208 120.200 0.043 0.000 2.106 203 E HA 0.008 4.373 4.350 0.026 0.000 0.192 203 E C 2.558 179.277 176.600 0.199 0.000 0.984 203 E CA 0.424 56.917 56.400 0.156 0.000 0.806 203 E CB -0.174 29.636 29.700 0.184 0.000 0.750 203 E HN 0.383 nan 8.360 nan 0.000 0.458 204 L N 0.690 121.980 121.223 0.112 0.000 2.083 204 L HA -0.187 4.169 4.340 0.026 0.000 0.209 204 L C 2.387 179.308 176.870 0.084 0.000 1.083 204 L CA 0.918 55.809 54.840 0.085 0.000 0.752 204 L CB -0.220 41.872 42.059 0.054 0.000 0.899 204 L HN 0.003 nan 8.230 nan 0.000 0.433 205 K N 0.353 120.800 120.400 0.079 0.000 2.026 205 K HA -0.131 4.205 4.320 0.026 0.000 0.208 205 K C 2.146 178.806 176.600 0.099 0.000 1.048 205 K CA 1.540 57.871 56.287 0.073 0.000 0.929 205 K CB -0.462 32.072 32.500 0.057 0.000 0.713 205 K HN 0.247 nan 8.250 nan 0.000 0.439 206 A N 0.386 123.285 122.820 0.132 0.000 1.908 206 A HA -0.165 4.171 4.320 0.026 0.000 0.218 206 A C 2.178 179.877 177.584 0.192 0.000 1.181 206 A CA 1.617 53.764 52.037 0.184 0.000 0.627 206 A CB -0.693 18.475 19.000 0.279 0.000 0.818 206 A HN 0.283 nan 8.150 nan 0.000 0.445 207 L N -1.162 120.156 121.223 0.158 0.000 2.109 207 L HA -0.181 4.175 4.340 0.026 0.000 0.207 207 L C 2.874 179.828 176.870 0.139 0.000 1.086 207 L CA 1.515 56.414 54.840 0.097 0.000 0.760 207 L CB -0.431 41.630 42.059 0.003 0.000 0.910 207 L HN 0.605 nan 8.230 nan 0.000 0.437 208 Q N -0.236 119.622 119.800 0.097 0.000 2.050 208 Q HA -0.214 4.142 4.340 0.026 0.000 0.202 208 Q C 2.014 178.056 176.000 0.070 0.000 0.980 208 Q CA 2.368 58.212 55.803 0.068 0.000 0.840 208 Q CB -0.021 28.745 28.738 0.048 0.000 0.898 208 Q HN 0.412 nan 8.270 nan 0.000 0.424 209 T N 0.328 114.938 114.554 0.093 0.000 2.652 209 T HA -0.240 4.126 4.350 0.026 0.000 0.267 209 T C 1.394 176.146 174.700 0.086 0.000 1.039 209 T CA 1.614 63.766 62.100 0.086 0.000 1.153 209 T CB -0.760 68.173 68.868 0.108 0.000 0.863 209 T HN 0.501 nan 8.240 nan 0.000 0.428 210 Y N 2.259 122.568 120.300 0.015 0.000 2.069 210 Y HA -0.237 4.325 4.550 0.020 0.000 0.278 210 Y C 2.518 178.399 175.900 -0.032 0.000 1.175 210 Y CA 1.430 59.524 58.100 -0.010 0.000 1.134 210 Y CB -0.811 37.630 38.460 -0.031 0.000 0.965 210 Y HN 0.182 nan 8.280 nan 0.000 0.498 211 A N 0.041 122.838 122.820 -0.039 0.000 1.930 211 A HA -0.210 4.126 4.320 0.026 0.000 0.217 211 A C 2.114 179.589 177.584 -0.180 0.000 1.175 211 A CA 1.727 53.668 52.037 -0.159 0.000 0.627 211 A CB -0.745 18.259 19.000 0.006 0.000 0.815 211 A HN 0.706 nan 8.150 nan 0.000 0.443 212 Q N -0.522 119.217 119.800 -0.102 0.000 2.084 212 Q HA -0.123 4.233 4.340 0.026 0.000 0.202 212 Q C 2.448 178.374 176.000 -0.123 0.000 0.978 212 Q CA 1.495 57.248 55.803 -0.084 0.000 0.844 212 Q CB -0.410 28.306 28.738 -0.035 0.000 0.898 212 Q HN 0.685 nan 8.270 nan 0.000 0.426 213 A N 1.471 124.198 122.820 -0.155 0.000 1.877 213 A HA -0.194 4.142 4.320 0.026 0.000 0.216 213 A C 2.146 179.578 177.584 -0.253 0.000 1.186 213 A CA 1.659 53.585 52.037 -0.185 0.000 0.620 213 A CB -0.928 17.981 19.000 -0.152 0.000 0.822 213 A HN 0.555 nan 8.150 nan 0.000 0.443 214 I N -2.339 118.008 120.570 -0.372 0.000 2.394 214 I HA 0.012 4.197 4.170 0.026 0.000 0.251 214 I C 2.152 178.152 176.117 -0.195 0.000 1.136 214 I CA 1.458 62.560 61.300 -0.330 0.000 1.425 214 I CB -0.870 36.842 38.000 -0.479 0.000 1.079 214 I HN 0.143 nan 8.210 nan 0.000 0.425 215 G N 1.732 110.424 108.800 -0.180 0.000 2.418 215 G HA2 -0.219 3.756 3.960 0.026 0.000 0.217 215 G HA3 -0.219 3.756 3.960 0.026 0.000 0.217 215 G C 1.553 176.422 174.900 -0.052 0.000 1.158 215 G CA 0.972 46.014 45.100 -0.097 0.000 0.771 215 G HN 0.364 nan 8.290 nan 0.000 0.545 216 L N 1.215 122.374 121.223 -0.107 0.000 2.072 216 L HA 0.294 4.649 4.340 0.026 0.000 0.205 216 L C 3.133 179.837 176.870 -0.277 0.000 1.079 216 L CA 1.773 56.518 54.840 -0.158 0.000 0.752 216 L CB -0.879 41.090 42.059 -0.150 0.000 0.906 216 L HN 0.245 nan 8.230 nan 0.000 0.436 217 A N -0.807 121.853 122.820 -0.266 0.000 1.892 217 A HA -0.330 4.006 4.320 0.026 0.000 0.218 217 A C 2.355 179.819 177.584 -0.200 0.000 1.188 217 A CA 2.117 53.987 52.037 -0.279 0.000 0.631 217 A CB -1.315 17.549 19.000 -0.225 0.000 0.822 217 A HN 0.534 nan 8.150 nan 0.000 0.447 218 F N 0.406 120.209 119.950 -0.245 0.000 2.120 218 F HA -0.268 4.274 4.527 0.024 0.000 0.300 218 F C 2.583 178.255 175.800 -0.213 0.000 1.095 218 F CA 2.272 60.149 58.000 -0.205 0.000 1.249 218 F CB -0.035 38.862 39.000 -0.171 0.000 0.995 218 F HN 0.226 nan 8.300 nan 0.000 0.480 219 Q N 0.029 119.603 119.800 -0.376 0.000 2.083 219 Q HA -0.104 4.251 4.340 0.026 0.000 0.198 219 Q C 2.543 178.318 176.000 -0.375 0.000 0.969 219 Q CA 1.554 57.064 55.803 -0.489 0.000 0.838 219 Q CB -0.775 27.604 28.738 -0.598 0.000 0.900 219 Q HN 0.410 nan 8.270 nan 0.000 0.436 220 V N 1.309 120.928 119.914 -0.491 0.000 2.255 220 V HA -0.291 3.845 4.120 0.026 0.000 0.247 220 V C 2.452 178.396 176.094 -0.251 0.000 1.051 220 V CA 2.163 64.177 62.300 -0.477 0.000 1.018 220 V CB -0.649 30.816 31.823 -0.597 0.000 0.641 220 V HN 0.309 nan 8.190 nan 0.000 0.445 221 Q N 0.203 119.827 119.800 -0.293 0.000 2.135 221 Q HA -0.233 4.123 4.340 0.026 0.000 0.204 221 Q C 1.794 177.631 176.000 -0.272 0.000 0.981 221 Q CA 2.090 57.744 55.803 -0.247 0.000 0.856 221 Q CB -0.527 28.064 28.738 -0.245 0.000 0.902 221 Q HN 0.640 nan 8.270 nan 0.000 0.425 222 D N 0.014 120.161 120.400 -0.422 0.000 2.106 222 D HA -0.161 4.495 4.640 0.026 0.000 0.191 222 D C 1.266 177.459 176.300 -0.179 0.000 0.997 222 D CA 1.558 55.328 54.000 -0.382 0.000 0.834 222 D CB -0.275 40.198 40.800 -0.545 0.000 0.956 222 D HN 0.339 nan 8.370 nan 0.000 0.448 223 D N -0.259 120.081 120.400 -0.101 0.000 2.117 223 D HA -0.100 4.556 4.640 0.026 0.000 0.197 223 D C 2.245 178.538 176.300 -0.012 0.000 0.987 223 D CA 0.422 54.422 54.000 0.001 0.000 0.829 223 D CB -0.298 40.582 40.800 0.133 0.000 0.961 223 D HN 0.302 nan 8.370 nan 0.000 0.460 224 I N 0.390 120.940 120.570 -0.033 0.000 2.286 224 I HA -0.236 3.950 4.170 0.026 0.000 0.248 224 I C 2.274 178.363 176.117 -0.046 0.000 1.115 224 I CA 0.730 62.010 61.300 -0.033 0.000 1.392 224 I CB -0.110 37.859 38.000 -0.052 0.000 1.065 224 I HN 0.003 nan 8.210 nan 0.000 0.418 225 L N -0.026 121.153 121.223 -0.074 0.000 2.109 225 L HA -0.189 4.167 4.340 0.026 0.000 0.207 225 L C 2.079 178.922 176.870 -0.045 0.000 1.086 225 L CA 1.007 55.806 54.840 -0.067 0.000 0.760 225 L CB -0.673 41.331 42.059 -0.092 0.000 0.910 225 L HN 0.231 nan 8.230 nan 0.000 0.437 226 D N -0.146 120.229 120.400 -0.042 0.000 2.117 226 D HA -0.149 4.506 4.640 0.026 0.000 0.197 226 D C 2.338 178.630 176.300 -0.014 0.000 0.987 226 D CA 1.060 55.046 54.000 -0.023 0.000 0.829 226 D CB -0.171 40.618 40.800 -0.018 0.000 0.961 226 D HN 0.075 nan 8.370 nan 0.000 0.460 227 V N 1.059 120.966 119.914 -0.011 0.000 2.307 227 V HA -0.209 3.927 4.120 0.026 0.000 0.245 227 V C 2.306 178.395 176.094 -0.009 0.000 1.045 227 V CA 1.635 63.932 62.300 -0.006 0.000 1.024 227 V CB -0.390 31.433 31.823 0.000 0.000 0.651 227 V HN 0.187 nan 8.190 nan 0.000 0.449 228 E N 0.039 120.230 120.200 -0.015 0.000 2.077 228 E HA -0.203 4.162 4.350 0.026 0.000 0.193 228 E C 2.383 178.975 176.600 -0.013 0.000 0.989 228 E CA 1.496 57.887 56.400 -0.015 0.000 0.800 228 E CB -0.264 29.423 29.700 -0.022 0.000 0.746 228 E HN 0.580 nan 8.360 nan 0.000 0.452 229 S N 0.849 116.540 115.700 -0.015 0.000 2.419 229 S HA -0.195 4.291 4.470 0.026 0.000 0.233 229 S C 1.556 176.152 174.600 -0.006 0.000 1.016 229 S CA 1.470 59.663 58.200 -0.010 0.000 0.974 229 S CB -0.121 63.072 63.200 -0.011 0.000 0.786 229 S HN 0.120 nan 8.310 nan 0.000 0.492 230 D N 1.278 121.674 120.400 -0.006 0.000 2.097 230 D HA -0.034 4.622 4.640 0.026 0.000 0.197 230 D C 1.965 178.264 176.300 -0.002 0.000 0.984 230 D CA 1.909 55.907 54.000 -0.003 0.000 0.826 230 D CB -0.614 40.184 40.800 -0.002 0.000 0.973 230 D HN 0.676 nan 8.370 nan 0.000 0.460 231 T N -1.547 113.005 114.554 -0.003 0.000 3.252 231 T HA 0.396 4.762 4.350 0.026 0.000 0.250 231 T C 1.446 176.144 174.700 -0.002 0.000 1.123 231 T CA 0.462 62.560 62.100 -0.002 0.000 1.006 231 T CB 0.368 69.235 68.868 -0.002 0.000 0.992 231 T HN 0.051 nan 8.240 nan 0.000 0.547 232 A N 2.255 125.074 122.820 -0.003 0.000 1.859 232 A HA 0.396 4.731 4.320 0.026 0.000 0.212 232 A C 1.631 179.215 177.584 -0.001 0.000 1.238 232 A CA 0.930 52.965 52.037 -0.002 0.000 0.613 232 A CB -0.494 18.504 19.000 -0.003 0.000 0.904 232 A HN 0.628 nan 8.150 nan 0.000 0.457 248 T N -2.501 111.980 114.554 -0.122 0.000 2.883 248 T HA 0.527 4.893 4.350 0.026 0.000 0.296 248 T C 0.582 175.186 174.700 -0.159 0.000 1.117 248 T CA -0.544 61.485 62.100 -0.118 0.000 1.006 248 T CB 1.483 70.346 68.868 -0.007 0.000 1.191 248 T HN -0.019 nan 8.240 nan 0.000 0.508 249 Y N 0.768 121.104 120.300 0.060 0.000 2.163 249 Y HA 0.115 4.682 4.550 0.027 0.000 0.288 249 Y C -0.721 175.201 175.900 0.036 0.000 1.136 249 Y CA 1.347 59.488 58.100 0.067 0.000 1.147 249 Y CB -1.924 36.600 38.460 0.106 0.000 0.987 249 Y HN 0.512 nan 8.280 nan 0.000 0.509 250 P HA -0.212 nan 4.420 nan 0.000 0.215 250 P C 1.357 178.680 177.300 0.039 0.000 1.153 250 P CA 2.371 65.519 63.100 0.081 0.000 0.853 250 P CB -0.121 31.613 31.700 0.057 0.000 0.788 251 A N -0.752 122.078 122.820 0.017 0.000 1.873 251 A HA -0.140 4.196 4.320 0.026 0.000 0.215 251 A C 2.207 179.783 177.584 -0.012 0.000 1.186 251 A CA 1.374 53.407 52.037 -0.005 0.000 0.616 251 A CB -1.630 17.357 19.000 -0.021 0.000 0.823 251 A HN 0.102 nan 8.150 nan 0.000 0.442 252 L N -1.159 120.050 121.223 -0.024 0.000 2.083 252 L HA -0.110 4.246 4.340 0.026 0.000 0.209 252 L C 2.091 178.956 176.870 -0.008 0.000 1.083 252 L CA 1.086 55.908 54.840 -0.030 0.000 0.752 252 L CB -0.245 41.779 42.059 -0.059 0.000 0.899 252 L HN 0.354 nan 8.230 nan 0.000 0.433 253 L N -1.783 119.452 121.223 0.020 0.000 2.672 253 L HA 0.397 4.753 4.340 0.026 0.000 0.236 253 L C 0.784 177.665 176.870 0.018 0.000 1.092 253 L CA 0.104 54.955 54.840 0.018 0.000 0.887 253 L CB 0.250 42.334 42.059 0.042 0.000 1.168 253 L HN 0.264 nan 8.230 nan 0.000 0.502 254 G N 0.539 109.353 108.800 0.023 0.000 2.721 254 G HA2 -0.223 3.753 3.960 0.026 0.000 0.686 254 G HA3 -0.223 3.753 3.960 0.026 0.000 0.686 254 G C -0.029 174.890 174.900 0.032 0.000 1.236 254 G CA -0.233 44.879 45.100 0.020 0.000 0.786 254 G HN -0.031 nan 8.290 nan 0.000 0.616 255 L N 2.140 123.378 121.223 0.025 0.000 2.012 255 L HA 0.126 4.482 4.340 0.026 0.000 0.210 255 L C 3.164 180.049 176.870 0.025 0.000 1.073 255 L CA 3.614 58.469 54.840 0.026 0.000 0.748 255 L CB -1.098 40.970 42.059 0.015 0.000 0.891 255 L HN 1.624 nan 8.230 nan 0.000 0.431 256 A N -0.611 122.221 122.820 0.019 0.000 1.883 256 A HA -0.186 4.149 4.320 0.026 0.000 0.217 256 A C 2.428 180.027 177.584 0.026 0.000 1.186 256 A CA 2.269 54.316 52.037 0.017 0.000 0.624 256 A CB -1.284 17.723 19.000 0.011 0.000 0.822 256 A HN 0.593 nan 8.150 nan 0.000 0.444 257 A N -0.555 122.283 122.820 0.029 0.000 1.969 257 A HA 0.245 4.580 4.320 0.026 0.000 0.218 257 A C 2.439 180.068 177.584 0.074 0.000 1.169 257 A CA 1.837 53.896 52.037 0.037 0.000 0.635 257 A CB -0.834 18.177 19.000 0.018 0.000 0.810 257 A HN 1.036 nan 8.150 nan 0.000 0.445 258 A N 0.056 122.925 122.820 0.082 0.000 1.898 258 A HA -0.125 4.211 4.320 0.026 0.000 0.216 258 A C 2.088 179.723 177.584 0.085 0.000 1.181 258 A CA 1.683 53.796 52.037 0.126 0.000 0.620 258 A CB -0.376 18.697 19.000 0.122 0.000 0.819 258 A HN 0.524 nan 8.150 nan 0.000 0.442 259 K N -0.248 120.177 120.400 0.041 0.000 2.097 259 K HA -0.144 4.192 4.320 0.026 0.000 0.206 259 K C 1.933 178.541 176.600 0.015 0.000 1.049 259 K CA 1.579 57.870 56.287 0.007 0.000 0.933 259 K CB -0.154 32.345 32.500 -0.002 0.000 0.717 259 K HN 0.617 nan 8.250 nan 0.000 0.442 260 E N -0.178 120.050 120.200 0.045 0.000 2.072 260 E HA -0.193 4.173 4.350 0.026 0.000 0.191 260 E C 1.844 178.501 176.600 0.095 0.000 0.985 260 E CA 0.816 57.247 56.400 0.052 0.000 0.801 260 E CB -0.134 29.597 29.700 0.053 0.000 0.750 260 E HN 0.257 nan 8.360 nan 0.000 0.452 261 Y N 1.624 121.900 120.300 -0.039 0.000 2.128 261 Y HA -0.262 4.300 4.550 0.020 0.000 0.284 261 Y C 2.233 178.082 175.900 -0.086 0.000 1.154 261 Y CA 1.274 59.341 58.100 -0.055 0.000 1.149 261 Y CB -0.744 37.684 38.460 -0.053 0.000 0.976 261 Y HN -0.012 nan 8.280 nan 0.000 0.505 262 A N 0.081 122.813 122.820 -0.146 0.000 1.940 262 A HA -0.174 4.161 4.320 0.026 0.000 0.219 262 A C 2.433 179.907 177.584 -0.183 0.000 1.176 262 A CA 1.839 53.723 52.037 -0.254 0.000 0.631 262 A CB -1.155 17.732 19.000 -0.189 0.000 0.814 262 A HN 0.537 nan 8.150 nan 0.000 0.446 263 L N -0.991 120.173 121.223 -0.097 0.000 2.083 263 L HA -0.202 4.154 4.340 0.026 0.000 0.209 263 L C 2.570 179.405 176.870 -0.059 0.000 1.083 263 L CA 1.652 56.453 54.840 -0.064 0.000 0.752 263 L CB -0.600 41.442 42.059 -0.029 0.000 0.899 263 L HN 0.472 nan 8.230 nan 0.000 0.433 264 E N 0.113 120.285 120.200 -0.047 0.000 2.106 264 E HA -0.193 4.173 4.350 0.026 0.000 0.192 264 E C 2.339 178.890 176.600 -0.081 0.000 0.984 264 E CA 0.925 57.310 56.400 -0.025 0.000 0.806 264 E CB -0.039 29.695 29.700 0.058 0.000 0.750 264 E HN 0.435 nan 8.360 nan 0.000 0.458 265 L N 0.541 121.647 121.223 -0.195 0.000 2.056 265 L HA -0.144 4.212 4.340 0.026 0.000 0.207 265 L C 2.730 179.512 176.870 -0.147 0.000 1.078 265 L CA 0.982 55.686 54.840 -0.227 0.000 0.749 265 L CB -0.359 41.460 42.059 -0.400 0.000 0.901 265 L HN 0.076 nan 8.230 nan 0.000 0.433 266 R N 0.361 120.783 120.500 -0.130 0.000 2.091 266 R HA -0.202 4.154 4.340 0.026 0.000 0.238 266 R C 1.714 178.001 176.300 -0.022 0.000 1.136 266 R CA 2.082 58.135 56.100 -0.078 0.000 0.959 266 R CB -0.272 29.990 30.300 -0.064 0.000 0.856 266 R HN 0.329 nan 8.270 nan 0.000 0.437 267 D N 0.559 120.949 120.400 -0.015 0.000 2.117 267 D HA -0.158 4.498 4.640 0.026 0.000 0.197 267 D C 2.045 178.378 176.300 0.056 0.000 0.987 267 D CA 1.185 55.200 54.000 0.024 0.000 0.829 267 D CB -0.251 40.557 40.800 0.013 0.000 0.961 267 D HN 0.421 nan 8.370 nan 0.000 0.460 268 Q N 0.228 120.040 119.800 0.020 0.000 2.124 268 Q HA -0.079 4.277 4.340 0.026 0.000 0.202 268 Q C 2.187 178.245 176.000 0.096 0.000 0.977 268 Q CA 1.359 57.190 55.803 0.047 0.000 0.850 268 Q CB -0.086 28.652 28.738 0.000 0.000 0.901 268 Q HN 0.228 nan 8.270 nan 0.000 0.429 269 A N 0.851 123.698 122.820 0.044 0.000 1.877 269 A HA -0.153 4.183 4.320 0.026 0.000 0.216 269 A C 2.051 179.780 177.584 0.242 0.000 1.186 269 A CA 1.106 53.199 52.037 0.093 0.000 0.620 269 A CB -0.657 18.285 19.000 -0.097 0.000 0.822 269 A HN 0.284 nan 8.150 nan 0.000 0.443 270 L N -1.662 119.663 121.223 0.170 0.000 2.093 270 L HA -0.178 4.178 4.340 0.026 0.000 0.208 270 L C 2.594 179.551 176.870 0.146 0.000 1.085 270 L CA 1.664 56.595 54.840 0.151 0.000 0.755 270 L CB -0.678 41.443 42.059 0.103 0.000 0.904 270 L HN 0.610 nan 8.230 nan 0.000 0.435 271 H N 0.263 119.378 119.070 0.076 0.000 2.353 271 H HA -0.128 4.440 4.556 0.020 0.000 0.300 271 H C 2.183 177.564 175.328 0.088 0.000 1.090 271 H CA 1.442 57.530 56.048 0.066 0.000 1.327 271 H CB 0.125 29.917 29.762 0.049 0.000 1.383 271 H HN 0.278 nan 8.280 nan 0.000 0.508 272 A N 0.362 123.297 122.820 0.192 0.000 1.978 272 A HA -0.104 4.232 4.320 0.026 0.000 0.220 272 A C 2.098 179.772 177.584 0.150 0.000 1.170 272 A CA 1.465 53.602 52.037 0.167 0.000 0.636 272 A CB -0.637 18.497 19.000 0.225 0.000 0.810 272 A HN 0.496 nan 8.150 nan 0.000 0.448 273 L N -1.220 120.083 121.223 0.134 0.000 2.612 273 L HA 0.081 4.437 4.340 0.026 0.000 0.230 273 L C 2.320 179.288 176.870 0.163 0.000 1.140 273 L CA -0.139 54.809 54.840 0.179 0.000 0.896 273 L CB -0.320 41.740 42.059 0.003 0.000 1.065 273 L HN 0.340 nan 8.230 nan 0.000 0.447 274 R N 0.998 121.499 120.500 0.002 0.000 2.105 274 R HA -0.142 4.214 4.340 0.026 0.000 0.239 274 R C -0.320 175.933 176.300 -0.078 0.000 1.135 274 R CA 1.406 57.462 56.100 -0.074 0.000 0.967 274 R CB -1.256 28.912 30.300 -0.219 0.000 0.861 274 R HN 0.339 nan 8.270 nan 0.000 0.442 275 P HA -0.081 nan 4.420 nan 0.000 0.228 275 P C -0.293 176.746 177.300 -0.435 0.000 1.151 275 P CA 1.045 63.944 63.100 -0.335 0.000 0.770 275 P CB 0.041 31.427 31.700 -0.524 0.000 0.786 276 F N 0.221 120.127 119.950 -0.072 0.000 2.483 276 F HA 0.265 4.806 4.527 0.022 0.000 0.329 276 F C 1.328 177.091 175.800 -0.062 0.000 1.064 276 F CA -1.092 56.866 58.000 -0.069 0.000 0.986 276 F CB 0.595 39.541 39.000 -0.090 0.000 1.218 276 F HN -0.202 nan 8.300 nan 0.000 0.484 277 D N 0.772 121.257 120.400 0.142 0.000 2.453 277 D HA 0.296 4.952 4.640 0.026 0.000 0.282 277 D C 1.117 177.443 176.300 0.043 0.000 1.222 277 D CA -0.206 53.831 54.000 0.061 0.000 1.079 277 D CB -0.280 40.542 40.800 0.037 0.000 1.128 277 D HN 0.492 nan 8.370 nan 0.000 0.568 278 A N -0.805 122.025 122.820 0.017 0.000 2.125 278 A HA 0.108 4.443 4.320 0.026 0.000 0.219 278 A C 2.078 179.650 177.584 -0.020 0.000 1.156 278 A CA 1.836 53.871 52.037 -0.002 0.000 0.671 278 A CB -1.314 17.686 19.000 -0.001 0.000 0.794 278 A HN 0.637 nan 8.150 nan 0.000 0.459 279 A N -0.633 122.182 122.820 -0.008 0.000 2.172 279 A HA 0.309 4.644 4.320 0.026 0.000 0.216 279 A C 2.018 179.545 177.584 -0.095 0.000 1.154 279 A CA 1.377 53.397 52.037 -0.028 0.000 0.701 279 A CB -0.479 18.523 19.000 0.003 0.000 0.789 279 A HN 1.001 nan 8.150 nan 0.000 0.465 280 A N -0.922 121.833 122.820 -0.109 0.000 2.275 280 A HA 0.299 4.635 4.320 0.026 0.000 0.212 280 A C 1.533 178.989 177.584 -0.213 0.000 1.201 280 A CA 0.886 52.791 52.037 -0.219 0.000 0.843 280 A CB -0.200 18.650 19.000 -0.251 0.000 0.873 280 A HN 0.385 nan 8.150 nan 0.000 0.492 281 E N 1.187 121.295 120.200 -0.154 0.000 2.118 281 E HA -0.131 4.234 4.350 0.026 0.000 0.195 281 E C -0.847 175.638 176.600 -0.193 0.000 0.992 281 E CA 2.031 58.350 56.400 -0.135 0.000 0.804 281 E CB -0.839 28.811 29.700 -0.084 0.000 0.741 281 E HN 0.452 nan 8.360 nan 0.000 0.458 282 P HA -0.138 nan 4.420 nan 0.000 0.216 282 P C 1.198 178.324 177.300 -0.290 0.000 1.150 282 P CA 1.097 63.934 63.100 -0.437 0.000 0.837 282 P CB -0.038 31.036 31.700 -1.043 0.000 0.786 283 L N -1.103 119.936 121.223 -0.306 0.000 2.083 283 L HA -0.141 4.215 4.340 0.026 0.000 0.209 283 L C 2.675 179.490 176.870 -0.092 0.000 1.083 283 L CA 1.526 56.204 54.840 -0.271 0.000 0.752 283 L CB -0.589 41.089 42.059 -0.636 0.000 0.899 283 L HN -0.076 nan 8.230 nan 0.000 0.433 284 R N -0.357 120.074 120.500 -0.115 0.000 2.066 284 R HA -0.123 4.233 4.340 0.026 0.000 0.232 284 R C 2.200 178.517 176.300 0.027 0.000 1.131 284 R CA 0.955 57.051 56.100 -0.006 0.000 0.955 284 R CB -0.222 30.061 30.300 -0.028 0.000 0.851 284 R HN 0.271 nan 8.270 nan 0.000 0.432 285 E N 0.949 121.143 120.200 -0.010 0.000 2.153 285 E HA -0.165 4.201 4.350 0.026 0.000 0.194 285 E C 1.958 178.587 176.600 0.048 0.000 0.988 285 E CA 0.737 57.148 56.400 0.018 0.000 0.811 285 E CB -0.192 29.506 29.700 -0.004 0.000 0.746 285 E HN 0.147 nan 8.360 nan 0.000 0.466 286 L N 0.889 122.135 121.223 0.038 0.000 2.027 286 L HA -0.076 4.280 4.340 0.026 0.000 0.206 286 L C 2.204 179.143 176.870 0.114 0.000 1.074 286 L CA 1.999 56.888 54.840 0.083 0.000 0.745 286 L CB -0.812 41.291 42.059 0.073 0.000 0.898 286 L HN 0.049 nan 8.230 nan 0.000 0.433 287 A N -0.258 122.633 122.820 0.119 0.000 1.892 287 A HA -0.284 4.051 4.320 0.026 0.000 0.218 287 A C 2.447 180.053 177.584 0.037 0.000 1.188 287 A CA 2.230 54.306 52.037 0.065 0.000 0.631 287 A CB -0.648 18.427 19.000 0.125 0.000 0.822 287 A HN 0.525 nan 8.150 nan 0.000 0.447 288 R N -2.482 118.053 120.500 0.057 0.000 2.075 288 R HA -0.133 4.223 4.340 0.026 0.000 0.232 288 R C 2.206 178.522 176.300 0.027 0.000 1.126 288 R CA 1.592 57.714 56.100 0.036 0.000 0.963 288 R CB -0.541 29.789 30.300 0.049 0.000 0.858 288 R HN 0.716 nan 8.270 nan 0.000 0.435 289 Y N 1.595 121.850 120.300 -0.075 0.000 2.165 289 Y HA -0.190 4.375 4.550 0.025 0.000 0.286 289 Y C 1.964 177.803 175.900 -0.101 0.000 1.155 289 Y CA 1.345 59.363 58.100 -0.138 0.000 1.164 289 Y CB -0.243 38.095 38.460 -0.204 0.000 0.978 289 Y HN -0.050 nan 8.280 nan 0.000 0.513 290 I N -0.236 120.273 120.570 -0.102 0.000 2.264 290 I HA -0.263 3.923 4.170 0.026 0.000 0.248 290 I C 2.093 178.090 176.117 -0.200 0.000 1.111 290 I CA 1.743 62.965 61.300 -0.130 0.000 1.382 290 I CB -0.331 37.676 38.000 0.013 0.000 1.060 290 I HN 0.339 nan 8.210 nan 0.000 0.418 291 V N -3.429 116.383 119.914 -0.170 0.000 3.660 291 V HA 0.133 4.269 4.120 0.026 0.000 0.276 291 V C 1.536 177.533 176.094 -0.162 0.000 1.317 291 V CA 0.600 62.804 62.300 -0.160 0.000 1.097 291 V CB 0.151 31.899 31.823 -0.125 0.000 0.863 291 V HN 0.214 nan 8.190 nan 0.000 0.438 292 E N 0.891 120.973 120.200 -0.197 0.000 2.415 292 E HA 0.194 4.559 4.350 0.026 0.000 0.197 292 E C 1.470 177.930 176.600 -0.234 0.000 1.007 292 E CA -0.101 56.202 56.400 -0.163 0.000 0.890 292 E CB 0.266 29.911 29.700 -0.092 0.000 0.891 292 E HN 0.733 nan 8.360 nan 0.000 0.496 293 R N 0.000 120.244 120.500 -0.426 0.000 2.786 293 R HA 0.000 4.356 4.340 0.026 0.000 0.208 293 R CA 0.000 55.823 56.100 -0.461 0.000 0.921 293 R CB 0.000 29.788 30.300 -0.853 0.000 0.687 293 R HN 0.000 nan 8.270 nan 0.000 0.535