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 2vdw_1_H DATA FIRST_RESID 1 DATA SEQUENCE MDEIVKNIRE GTHVLLPFYE TLPELNLSLG KSPLPSLEYG ANYFLQISRV DATA SEQUENCE NDLNRMPTDM LKLFTHDIML PESDLDKVYE ILKINSVKYY GRSTKADAVV DATA SEQUENCE ADLSARNKLF KRERDAIKSN XXXTENNLYI SDYKMLTFDV FRPLFDFVNE DATA SEQUENCE KYCIIKLPTL FGRGVIDTMR IYCSLFKNVR LLKCVSDSWL KDSAIMVASD DATA SEQUENCE VCKKNLDLFM SHVKSVTKSS SWKDVNSVQF SILNNPVDTE FINKFLEFSN DATA SEQUENCE RVYEALYYVH SLLYSSMTSD SKSIENKHQR RLVKLLL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.217 176.300 -0.139 0.000 1.140 1 M CA 0.000 55.250 55.300 -0.083 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 2 D N 1.123 121.463 120.400 -0.100 0.000 2.271 2 D HA -0.004 4.636 4.640 0.000 0.000 0.206 2 D C 1.386 177.612 176.300 -0.123 0.000 0.967 2 D CA 1.388 55.323 54.000 -0.109 0.000 0.867 2 D CB 0.490 41.249 40.800 -0.069 0.000 0.960 2 D HN 0.404 nan 8.370 nan 0.000 0.509 3 E N 0.823 120.960 120.200 -0.106 0.000 2.051 3 E HA -0.118 4.233 4.350 0.000 0.000 0.192 3 E C 2.340 178.858 176.600 -0.137 0.000 0.991 3 E CA 1.243 57.584 56.400 -0.099 0.000 0.799 3 E CB -0.557 29.103 29.700 -0.068 0.000 0.748 3 E HN 0.527 nan 8.360 nan 0.000 0.449 4 I N -0.817 119.652 120.570 -0.168 0.000 2.361 4 I HA -0.198 3.972 4.170 0.000 0.000 0.251 4 I C 1.853 177.794 176.117 -0.293 0.000 1.133 4 I CA 1.035 62.213 61.300 -0.202 0.000 1.413 4 I CB -0.284 37.595 38.000 -0.202 0.000 1.073 4 I HN -0.061 nan 8.210 nan 0.000 0.424 5 V N 1.767 121.490 119.914 -0.319 0.000 2.295 5 V HA -0.275 3.845 4.120 0.000 0.000 0.246 5 V C 2.729 178.666 176.094 -0.261 0.000 1.049 5 V CA 2.400 64.519 62.300 -0.303 0.000 1.024 5 V CB -1.104 30.572 31.823 -0.246 0.000 0.648 5 V HN 0.393 nan 8.190 nan 0.000 0.447 6 K N 1.117 121.398 120.400 -0.198 0.000 2.059 6 K HA -0.239 4.081 4.320 0.000 0.000 0.212 6 K C 1.905 178.385 176.600 -0.201 0.000 1.050 6 K CA 2.214 58.404 56.287 -0.161 0.000 0.927 6 K CB -0.446 31.988 32.500 -0.110 0.000 0.714 6 K HN 0.498 nan 8.250 nan 0.000 0.447 7 N N 0.076 118.638 118.700 -0.229 0.000 2.166 7 N HA -0.113 4.628 4.740 0.000 0.000 0.186 7 N C 1.771 176.897 175.510 -0.639 0.000 1.019 7 N CA 1.443 54.342 53.050 -0.253 0.000 0.856 7 N CB -0.161 38.241 38.487 -0.141 0.000 0.993 7 N HN 0.268 nan 8.380 nan 0.000 0.426 8 I N 0.216 120.255 120.570 -0.884 0.000 2.353 8 I HA -0.130 4.040 4.170 0.000 0.000 0.248 8 I C 2.193 177.848 176.117 -0.770 0.000 1.119 8 I CA 0.721 61.189 61.300 -1.387 0.000 1.417 8 I CB 0.028 37.451 38.000 -0.962 0.000 1.078 8 I HN -0.082 nan 8.210 nan 0.000 0.421 9 R N 0.959 121.196 120.500 -0.438 0.000 2.066 9 R HA -0.090 4.250 4.340 0.000 0.000 0.232 9 R C 1.882 178.078 176.300 -0.173 0.000 1.131 9 R CA 1.493 57.442 56.100 -0.252 0.000 0.955 9 R CB -0.257 29.934 30.300 -0.181 0.000 0.851 9 R HN 0.428 nan 8.270 nan 0.000 0.432 10 E N -1.557 118.550 120.200 -0.155 0.000 2.465 10 E HA 0.271 4.621 4.350 0.000 0.000 0.209 10 E C 0.152 176.755 176.600 0.004 0.000 0.951 10 E CA 0.340 56.700 56.400 -0.066 0.000 0.997 10 E CB 0.811 30.476 29.700 -0.059 0.000 1.025 10 E HN 0.313 nan 8.360 nan 0.000 0.500 11 G N 1.934 110.754 108.800 0.032 0.000 2.692 11 G HA2 -0.178 3.782 3.960 0.000 0.000 0.686 11 G HA3 -0.178 3.782 3.960 0.000 0.000 0.686 11 G C -0.097 174.916 174.900 0.189 0.000 1.243 11 G CA -0.330 44.905 45.100 0.225 0.000 0.782 11 G HN 0.105 nan 8.290 nan 0.000 0.625 12 T N -0.588 114.126 114.554 0.267 0.000 2.942 12 T HA 0.856 5.206 4.350 0.000 0.000 0.289 12 T C -0.275 174.647 174.700 0.370 0.000 1.044 12 T CA -0.112 62.126 62.100 0.229 0.000 1.023 12 T CB 2.396 71.326 68.868 0.103 0.000 1.123 12 T HN 1.932 nan 8.240 nan 0.000 0.512 13 H N -1.078 118.136 119.070 0.239 0.000 3.046 13 H HA 0.647 5.203 4.556 0.000 0.000 0.361 13 H C -2.409 173.018 175.328 0.165 0.000 1.235 13 H CA -0.785 55.374 56.048 0.186 0.000 1.146 13 H CB 1.935 31.743 29.762 0.076 0.000 1.859 13 H HN 0.559 nan 8.280 nan 0.000 0.548 14 V N 4.308 123.749 119.914 -0.789 0.000 2.733 14 V HA 0.164 4.284 4.120 0.000 0.000 0.306 14 V C -0.621 175.032 176.094 -0.735 0.000 1.084 14 V CA -0.822 61.073 62.300 -0.676 0.000 0.905 14 V CB 1.970 33.634 31.823 -0.266 0.000 1.010 14 V HN 0.635 nan 8.190 nan 0.000 0.424 15 L N 6.203 127.155 121.223 -0.451 0.000 2.283 15 L HA 0.485 4.825 4.340 0.000 0.000 0.287 15 L C -0.310 176.523 176.870 -0.061 0.000 1.073 15 L CA 0.615 55.378 54.840 -0.129 0.000 0.822 15 L CB 0.199 42.287 42.059 0.050 0.000 1.186 15 L HN 0.524 nan 8.230 nan 0.000 0.436 16 L N 6.672 127.882 121.223 -0.021 0.000 2.456 16 L HA 0.487 4.827 4.340 0.000 0.000 0.257 16 L C -1.744 175.208 176.870 0.137 0.000 1.162 16 L CA -1.824 53.060 54.840 0.074 0.000 0.808 16 L CB 0.494 42.646 42.059 0.155 0.000 1.136 16 L HN 0.532 nan 8.230 nan 0.000 0.466 17 P HA 0.175 nan 4.420 nan 0.000 0.277 17 P C -1.233 176.145 177.300 0.130 0.000 1.271 17 P CA -0.301 62.836 63.100 0.062 0.000 0.795 17 P CB 0.515 32.135 31.700 -0.135 0.000 1.101 18 F N 0.537 120.392 119.950 -0.159 0.000 2.482 18 F HA 0.519 5.046 4.527 0.000 0.000 0.331 18 F C -1.535 174.117 175.800 -0.247 0.000 1.115 18 F CA -1.198 56.756 58.000 -0.076 0.000 0.955 18 F CB 0.929 39.920 39.000 -0.014 0.000 1.136 18 F HN 0.168 nan 8.300 nan 0.000 0.452 19 Y N 5.022 124.943 120.300 -0.632 0.000 2.328 19 Y HA 0.243 4.794 4.550 0.000 0.000 0.333 19 Y C 1.242 176.625 175.900 -0.861 0.000 0.958 19 Y CA -0.423 57.328 58.100 -0.582 0.000 1.167 19 Y CB 1.753 40.044 38.460 -0.282 0.000 1.151 19 Y HN 0.759 nan 8.280 nan 0.000 0.470 20 E N 1.461 121.303 120.200 -0.596 0.000 2.118 20 E HA -0.116 4.234 4.350 0.000 0.000 0.195 20 E C -0.136 176.346 176.600 -0.197 0.000 0.992 20 E CA 1.171 57.312 56.400 -0.432 0.000 0.804 20 E CB 0.297 29.866 29.700 -0.217 0.000 0.741 20 E HN 0.543 nan 8.360 nan 0.000 0.458 21 T N 0.544 115.025 114.554 -0.120 0.000 2.794 21 T HA 0.348 4.698 4.350 0.000 0.000 0.280 21 T C -0.061 174.588 174.700 -0.085 0.000 0.987 21 T CA -0.619 61.435 62.100 -0.077 0.000 0.993 21 T CB 1.492 70.326 68.868 -0.057 0.000 0.939 21 T HN 0.035 nan 8.240 nan 0.000 0.449 22 L N 4.292 125.472 121.223 -0.071 0.000 2.482 22 L HA 0.251 4.591 4.340 0.000 0.000 0.273 22 L C -1.649 175.163 176.870 -0.096 0.000 1.228 22 L CA -1.443 53.349 54.840 -0.080 0.000 0.827 22 L CB 0.372 42.402 42.059 -0.047 0.000 1.099 22 L HN 0.446 nan 8.230 nan 0.000 0.494 23 P HA 0.152 nan 4.420 nan 0.000 0.278 23 P C -1.496 175.757 177.300 -0.078 0.000 1.258 23 P CA -0.765 62.271 63.100 -0.105 0.000 0.811 23 P CB 0.471 32.094 31.700 -0.127 0.000 1.063 24 E N 1.107 121.266 120.200 -0.067 0.000 2.360 24 E HA 0.260 4.610 4.350 0.000 0.000 0.269 24 E C -0.890 175.655 176.600 -0.092 0.000 1.022 24 E CA -0.423 55.937 56.400 -0.066 0.000 0.887 24 E CB 0.051 29.727 29.700 -0.041 0.000 0.990 24 E HN 0.264 nan 8.360 nan 0.000 0.426 25 L N 3.286 124.406 121.223 -0.171 0.000 2.325 25 L HA 0.380 4.720 4.340 0.000 0.000 0.279 25 L C 0.017 176.747 176.870 -0.234 0.000 1.054 25 L CA -0.839 53.811 54.840 -0.317 0.000 0.804 25 L CB 1.080 42.694 42.059 -0.742 0.000 1.200 25 L HN 0.668 nan 8.230 nan 0.000 0.436 26 N N 2.729 121.362 118.700 -0.112 0.000 2.700 26 N HA 0.163 4.904 4.740 0.000 0.000 0.242 26 N C -1.257 174.307 175.510 0.091 0.000 1.541 26 N CA -0.490 52.591 53.050 0.053 0.000 0.764 26 N CB 0.525 39.036 38.487 0.039 0.000 1.319 26 N HN 0.390 nan 8.380 nan 0.000 0.518 27 L N 2.103 123.423 121.223 0.162 0.000 2.499 27 L HA 0.440 4.781 4.340 0.000 0.000 0.273 27 L C -0.332 176.580 176.870 0.071 0.000 1.195 27 L CA 0.582 55.502 54.840 0.132 0.000 0.882 27 L CB 0.328 42.455 42.059 0.113 0.000 1.133 27 L HN 0.529 nan 8.230 nan 0.000 0.483 28 S N 5.160 120.888 115.700 0.048 0.000 2.603 28 S HA 0.619 5.089 4.470 0.000 0.000 0.274 28 S C -0.911 173.697 174.600 0.013 0.000 1.168 28 S CA -1.033 57.171 58.200 0.007 0.000 0.963 28 S CB 0.496 63.707 63.200 0.017 0.000 1.078 28 S HN 0.597 nan 8.310 nan 0.000 0.477 29 L N 2.730 123.928 121.223 -0.041 0.000 2.360 29 L HA 0.827 5.167 4.340 0.000 0.000 0.271 29 L C 1.381 178.261 176.870 0.017 0.000 1.057 29 L CA 0.141 54.967 54.840 -0.023 0.000 0.803 29 L CB 1.214 43.201 42.059 -0.120 0.000 1.207 29 L HN 1.194 nan 8.230 nan 0.000 0.445 30 G N 1.575 110.409 108.800 0.058 0.000 2.796 30 G HA2 -0.179 3.781 3.960 0.000 0.000 0.198 30 G HA3 -0.179 3.781 3.960 0.000 0.000 0.198 30 G C -0.270 174.665 174.900 0.059 0.000 1.062 30 G CA -0.365 44.764 45.100 0.048 0.000 0.752 30 G HN 0.501 nan 8.290 nan 0.000 0.487 31 K N 1.330 121.763 120.400 0.056 0.000 2.468 31 K HA 0.695 5.015 4.320 0.000 0.000 0.252 31 K C -0.064 176.555 176.600 0.031 0.000 0.932 31 K CA 0.163 56.480 56.287 0.050 0.000 0.794 31 K CB 1.907 34.427 32.500 0.033 0.000 1.241 31 K HN 0.535 nan 8.250 nan 0.000 0.428 32 S N 2.824 118.548 115.700 0.041 0.000 2.690 32 S HA 0.719 5.189 4.470 0.000 0.000 0.291 32 S C -2.506 172.077 174.600 -0.029 0.000 1.138 32 S CA -1.495 56.682 58.200 -0.038 0.000 1.013 32 S CB 1.142 64.320 63.200 -0.037 0.000 1.053 32 S HN 0.412 nan 8.310 nan 0.000 0.539 33 P HA 0.359 nan 4.420 nan 0.000 0.277 33 P C -0.706 176.396 177.300 -0.330 0.000 1.240 33 P CA -0.659 62.313 63.100 -0.214 0.000 0.798 33 P CB 0.362 31.890 31.700 -0.285 0.000 0.979 34 L N 3.397 124.422 121.223 -0.329 0.000 2.436 34 L HA 0.290 4.630 4.340 0.000 0.000 0.265 34 L C -1.906 174.648 176.870 -0.527 0.000 1.168 34 L CA -1.912 52.646 54.840 -0.470 0.000 0.815 34 L CB -0.131 41.772 42.059 -0.260 0.000 1.109 34 L HN 0.221 nan 8.230 nan 0.000 0.462 35 P HA 0.052 nan 4.420 nan 0.000 0.267 35 P C -1.026 176.102 177.300 -0.287 0.000 1.200 35 P CA -0.041 62.739 63.100 -0.535 0.000 0.772 35 P CB 0.729 32.019 31.700 -0.683 0.000 0.855 36 S N 0.939 116.533 115.700 -0.176 0.000 2.632 36 S HA 0.421 4.892 4.470 0.000 0.000 0.289 36 S C 0.919 175.526 174.600 0.012 0.000 1.115 36 S CA -0.912 57.259 58.200 -0.048 0.000 0.889 36 S CB 0.991 64.202 63.200 0.019 0.000 1.116 36 S HN 0.204 nan 8.310 nan 0.000 0.486 37 L N 0.796 122.035 121.223 0.027 0.000 2.056 37 L HA -0.055 4.286 4.340 0.000 0.000 0.207 37 L C 2.810 179.708 176.870 0.047 0.000 1.078 37 L CA 1.612 56.475 54.840 0.039 0.000 0.749 37 L CB -0.448 41.632 42.059 0.034 0.000 0.901 37 L HN 0.942 nan 8.230 nan 0.000 0.433 38 E N -0.112 120.124 120.200 0.059 0.000 2.171 38 E HA -0.263 4.087 4.350 0.000 0.000 0.197 38 E C 1.155 177.744 176.600 -0.020 0.000 0.997 38 E CA 1.467 57.888 56.400 0.035 0.000 0.810 38 E CB -0.011 29.738 29.700 0.082 0.000 0.738 38 E HN 0.532 nan 8.360 nan 0.000 0.467 39 Y N -0.845 119.426 120.300 -0.049 0.000 2.583 39 Y HA 0.255 4.805 4.550 0.000 0.000 0.294 39 Y C 1.113 176.991 175.900 -0.036 0.000 1.170 39 Y CA 0.161 58.225 58.100 -0.060 0.000 1.265 39 Y CB 1.091 39.479 38.460 -0.120 0.000 1.119 39 Y HN 0.199 nan 8.280 nan 0.000 0.522 40 G N 0.352 109.195 108.800 0.072 0.000 2.160 40 G HA2 -0.266 3.694 3.960 0.000 0.000 0.251 40 G HA3 -0.266 3.694 3.960 0.000 0.000 0.251 40 G C 0.283 175.223 174.900 0.066 0.000 1.008 40 G CA 0.015 45.158 45.100 0.072 0.000 0.724 40 G HN 0.620 nan 8.290 nan 0.000 0.514 41 A N -0.041 122.801 122.820 0.037 0.000 2.492 41 A HA 0.552 4.872 4.320 0.000 0.000 0.254 41 A C 0.477 178.108 177.584 0.079 0.000 1.091 41 A CA 0.394 52.448 52.037 0.028 0.000 0.768 41 A CB 0.350 19.330 19.000 -0.034 0.000 1.028 41 A HN 0.654 nan 8.150 nan 0.000 0.498 42 N N 1.933 120.690 118.700 0.094 0.000 2.461 42 N HA 0.157 4.897 4.740 0.000 0.000 0.284 42 N C -0.027 175.549 175.510 0.110 0.000 1.049 42 N CA -0.494 52.626 53.050 0.117 0.000 0.889 42 N CB 1.014 39.558 38.487 0.096 0.000 1.365 42 N HN 0.604 nan 8.380 nan 0.000 0.499 43 Y N 4.198 124.490 120.300 -0.014 0.000 2.163 43 Y HA -0.032 4.518 4.550 0.000 0.000 0.288 43 Y C 1.112 176.910 175.900 -0.170 0.000 1.136 43 Y CA 1.746 59.752 58.100 -0.155 0.000 1.147 43 Y CB -0.104 38.139 38.460 -0.360 0.000 0.987 43 Y HN 0.558 nan 8.280 nan 0.000 0.509 44 F N -0.952 119.080 119.950 0.136 0.000 2.186 44 F HA -0.170 4.357 4.527 0.000 0.000 0.299 44 F C 2.131 177.930 175.800 -0.002 0.000 1.090 44 F CA 0.980 59.022 58.000 0.070 0.000 1.307 44 F CB -0.658 38.405 39.000 0.104 0.000 1.019 44 F HN 0.170 nan 8.300 nan 0.000 0.489 45 L N 0.184 121.488 121.223 0.134 0.000 2.023 45 L HA -0.154 4.186 4.340 0.000 0.000 0.205 45 L C 2.042 178.953 176.870 0.068 0.000 1.073 45 L CA 1.970 56.841 54.840 0.050 0.000 0.745 45 L CB -0.823 41.250 42.059 0.024 0.000 0.900 45 L HN 0.137 nan 8.230 nan 0.000 0.435 46 Q N -1.507 118.226 119.800 -0.113 0.000 2.376 46 Q HA 0.146 4.486 4.340 0.000 0.000 0.206 46 Q C 1.920 177.748 176.000 -0.287 0.000 0.921 46 Q CA 1.013 56.642 55.803 -0.291 0.000 0.911 46 Q CB 0.726 29.186 28.738 -0.463 0.000 1.032 46 Q HN 0.528 nan 8.270 nan 0.000 0.510 47 I N -0.487 119.844 120.570 -0.399 0.000 3.812 47 I HA -0.090 4.080 4.170 0.000 0.000 0.292 47 I C 2.217 177.981 176.117 -0.589 0.000 1.206 47 I CA 0.509 61.465 61.300 -0.574 0.000 1.370 47 I CB 0.222 37.770 38.000 -0.755 0.000 1.328 47 I HN 0.066 nan 8.210 nan 0.000 0.453 48 S N 1.392 116.684 115.700 -0.681 0.000 2.387 48 S HA -0.260 4.210 4.470 0.000 0.000 0.230 48 S C 2.095 176.541 174.600 -0.257 0.000 1.035 48 S CA 1.531 59.461 58.200 -0.450 0.000 1.014 48 S CB -0.304 62.824 63.200 -0.119 0.000 0.836 48 S HN 0.264 nan 8.310 nan 0.000 0.466 49 R N 1.004 121.368 120.500 -0.227 0.000 2.112 49 R HA 0.285 4.625 4.340 0.000 0.000 0.216 49 R C 2.151 178.231 176.300 -0.367 0.000 1.080 49 R CA 1.170 57.082 56.100 -0.314 0.000 0.996 49 R CB -1.153 28.955 30.300 -0.320 0.000 0.902 49 R HN 0.353 nan 8.270 nan 0.000 0.449 50 V N 1.814 121.505 119.914 -0.371 0.000 2.392 50 V HA -0.243 3.877 4.120 0.000 0.000 0.249 50 V C 2.133 178.059 176.094 -0.279 0.000 1.059 50 V CA 2.045 64.111 62.300 -0.391 0.000 1.051 50 V CB -0.790 30.838 31.823 -0.326 0.000 0.658 50 V HN 0.403 nan 8.190 nan 0.000 0.455 51 N N 0.373 118.917 118.700 -0.260 0.000 2.166 51 N HA -0.181 4.559 4.740 0.000 0.000 0.186 51 N C 1.542 176.946 175.510 -0.177 0.000 1.019 51 N CA 1.643 54.581 53.050 -0.187 0.000 0.856 51 N CB -0.280 38.113 38.487 -0.156 0.000 0.993 51 N HN 0.461 nan 8.380 nan 0.000 0.426 52 D N 0.245 120.487 120.400 -0.263 0.000 2.097 52 D HA -0.066 4.574 4.640 0.000 0.000 0.197 52 D C 2.042 178.252 176.300 -0.151 0.000 0.984 52 D CA 0.651 54.450 54.000 -0.334 0.000 0.826 52 D CB -0.252 40.055 40.800 -0.821 0.000 0.973 52 D HN 0.282 nan 8.370 nan 0.000 0.460 53 L N 0.835 121.968 121.223 -0.149 0.000 2.275 53 L HA -0.072 4.268 4.340 0.000 0.000 0.215 53 L C 2.100 178.933 176.870 -0.063 0.000 1.119 53 L CA 0.531 55.350 54.840 -0.034 0.000 0.790 53 L CB -0.324 41.686 42.059 -0.081 0.000 0.919 53 L HN 0.035 nan 8.230 nan 0.000 0.443 54 N N 0.967 119.607 118.700 -0.100 0.000 2.453 54 N HA -0.153 4.588 4.740 0.000 0.000 0.183 54 N C 1.701 177.166 175.510 -0.074 0.000 1.041 54 N CA 0.853 53.847 53.050 -0.093 0.000 0.900 54 N CB 0.243 38.669 38.487 -0.102 0.000 0.961 54 N HN 0.516 nan 8.380 nan 0.000 0.443 55 R N -1.116 119.354 120.500 -0.051 0.000 2.282 55 R HA 0.199 4.539 4.340 0.000 0.000 0.195 55 R C 0.574 176.849 176.300 -0.041 0.000 0.909 55 R CA -0.297 55.779 56.100 -0.039 0.000 1.039 55 R CB -0.002 30.286 30.300 -0.021 0.000 1.015 55 R HN -0.006 nan 8.270 nan 0.000 0.513 56 M N 3.373 122.951 119.600 -0.037 0.000 2.252 56 M HA 0.124 4.604 4.480 0.000 0.000 0.329 56 M C -2.057 174.178 176.300 -0.108 0.000 1.101 56 M CA -2.301 52.954 55.300 -0.075 0.000 1.117 56 M CB -0.211 32.336 32.600 -0.088 0.000 1.563 56 M HN -0.041 nan 8.290 nan 0.000 0.445 57 P HA 0.050 nan 4.420 nan 0.000 0.271 57 P C 0.579 177.771 177.300 -0.180 0.000 1.216 57 P CA 0.015 63.040 63.100 -0.125 0.000 0.776 57 P CB 0.401 32.048 31.700 -0.087 0.000 0.881 58 T N 1.056 115.447 114.554 -0.271 0.000 2.833 58 T HA -0.136 4.214 4.350 0.000 0.000 0.269 58 T C 1.021 175.532 174.700 -0.314 0.000 1.054 58 T CA 1.755 63.548 62.100 -0.512 0.000 1.135 58 T CB -0.564 67.880 68.868 -0.707 0.000 0.869 58 T HN 0.350 nan 8.240 nan 0.000 0.466 59 D N 0.400 120.717 120.400 -0.139 0.000 2.123 59 D HA -0.050 4.591 4.640 0.000 0.000 0.196 59 D C 1.885 178.208 176.300 0.038 0.000 0.992 59 D CA 1.046 55.033 54.000 -0.022 0.000 0.833 59 D CB -0.252 40.543 40.800 -0.008 0.000 0.954 59 D HN 0.314 nan 8.370 nan 0.000 0.455 60 M N -0.364 119.252 119.600 0.025 0.000 2.200 60 M HA 0.025 4.505 4.480 0.000 0.000 0.265 60 M C 1.748 178.157 176.300 0.181 0.000 1.066 60 M CA 0.662 56.037 55.300 0.124 0.000 1.127 60 M CB -0.192 32.413 32.600 0.008 0.000 1.379 60 M HN 0.014 nan 8.290 nan 0.000 0.420 61 L N 0.069 121.317 121.223 0.041 0.000 2.017 61 L HA -0.227 4.113 4.340 0.000 0.000 0.208 61 L C 2.292 179.304 176.870 0.237 0.000 1.073 61 L CA 1.951 56.847 54.840 0.093 0.000 0.745 61 L CB -0.697 41.344 42.059 -0.031 0.000 0.894 61 L HN 0.286 nan 8.230 nan 0.000 0.432 62 K N -1.005 119.539 120.400 0.240 0.000 2.044 62 K HA -0.252 4.069 4.320 0.000 0.000 0.210 62 K C 2.130 178.883 176.600 0.255 0.000 1.049 62 K CA 2.008 58.493 56.287 0.331 0.000 0.927 62 K CB -0.362 32.324 32.500 0.310 0.000 0.713 62 K HN 0.272 nan 8.250 nan 0.000 0.443 63 L N 0.328 121.675 121.223 0.206 0.000 2.017 63 L HA -0.098 4.242 4.340 0.000 0.000 0.208 63 L C 1.877 178.826 176.870 0.131 0.000 1.073 63 L CA 1.751 56.667 54.840 0.126 0.000 0.745 63 L CB -0.619 41.497 42.059 0.096 0.000 0.894 63 L HN 0.120 nan 8.230 nan 0.000 0.432 64 F N -0.320 119.679 119.950 0.081 0.000 2.407 64 F HA -0.065 4.462 4.527 0.000 0.000 0.299 64 F C 2.294 178.159 175.800 0.108 0.000 1.097 64 F CA 1.377 59.424 58.000 0.078 0.000 1.422 64 F CB -0.732 38.297 39.000 0.048 0.000 1.067 64 F HN 0.315 nan 8.300 nan 0.000 0.539 65 T N -4.396 110.334 114.554 0.295 0.000 3.086 65 T HA -0.035 4.316 4.350 0.000 0.000 0.250 65 T C 1.918 176.730 174.700 0.186 0.000 1.074 65 T CA 0.212 62.447 62.100 0.225 0.000 0.988 65 T CB -0.697 68.307 68.868 0.227 0.000 0.988 65 T HN 0.386 nan 8.240 nan 0.000 0.530 66 H N 1.991 121.119 119.070 0.098 0.000 2.321 66 H HA -0.176 4.380 4.556 0.000 0.000 0.295 66 H C 0.955 176.309 175.328 0.045 0.000 1.102 66 H CA 2.359 58.445 56.048 0.063 0.000 1.266 66 H CB -0.180 29.605 29.762 0.037 0.000 1.363 66 H HN 0.413 nan 8.280 nan 0.000 0.492 67 D N 0.037 120.445 120.400 0.014 0.000 2.289 67 D HA -0.009 4.631 4.640 0.000 0.000 0.207 67 D C 2.117 178.398 176.300 -0.031 0.000 0.966 67 D CA 1.063 55.032 54.000 -0.053 0.000 0.868 67 D CB 0.107 40.928 40.800 0.035 0.000 0.943 67 D HN 0.647 nan 8.370 nan 0.000 0.514 68 I N -3.494 117.087 120.570 0.019 0.000 4.057 68 I HA 0.214 4.384 4.170 0.000 0.000 0.334 68 I C 0.427 176.570 176.117 0.042 0.000 1.308 68 I CA 0.052 61.376 61.300 0.040 0.000 1.125 68 I CB 0.265 38.311 38.000 0.076 0.000 1.034 68 I HN -0.174 nan 8.210 nan 0.000 0.401 69 M N 3.356 122.971 119.600 0.024 0.000 3.561 69 M HA 0.392 4.872 4.480 0.000 0.000 0.230 69 M C -0.016 176.271 176.300 -0.022 0.000 1.387 69 M CA -0.217 55.095 55.300 0.019 0.000 1.570 69 M CB -0.056 32.565 32.600 0.035 0.000 1.057 69 M HN 0.274 nan 8.290 nan 0.000 0.607 70 L N 3.059 124.273 121.223 -0.015 0.000 2.461 70 L HA 0.135 4.475 4.340 0.000 0.000 0.259 70 L C -1.627 175.230 176.870 -0.022 0.000 1.248 70 L CA -1.169 53.656 54.840 -0.025 0.000 0.823 70 L CB -0.308 41.745 42.059 -0.009 0.000 1.111 70 L HN 0.291 nan 8.230 nan 0.000 0.516 71 P HA 0.208 nan 4.420 nan 0.000 0.292 71 P C -1.454 175.833 177.300 -0.022 0.000 1.287 71 P CA -0.681 62.403 63.100 -0.027 0.000 0.800 71 P CB 0.900 32.584 31.700 -0.027 0.000 0.945 72 E N 1.018 121.200 120.200 -0.029 0.000 2.328 72 E HA 0.102 4.452 4.350 0.000 0.000 0.265 72 E C 0.737 177.316 176.600 -0.035 0.000 1.057 72 E CA 0.247 56.628 56.400 -0.031 0.000 0.916 72 E CB -0.027 29.643 29.700 -0.049 0.000 0.993 72 E HN 0.349 nan 8.360 nan 0.000 0.446 73 S N 1.581 117.262 115.700 -0.031 0.000 2.568 73 S HA -0.046 4.424 4.470 0.000 0.000 0.232 73 S C 0.950 175.507 174.600 -0.071 0.000 0.975 73 S CA -0.287 57.890 58.200 -0.038 0.000 0.949 73 S CB 0.058 63.245 63.200 -0.022 0.000 0.829 73 S HN 0.561 nan 8.310 nan 0.000 0.479 74 D N 2.730 123.081 120.400 -0.081 0.000 2.149 74 D HA -0.167 4.473 4.640 0.000 0.000 0.198 74 D C 1.731 177.905 176.300 -0.210 0.000 0.990 74 D CA 0.766 54.699 54.000 -0.112 0.000 0.839 74 D CB -0.668 40.077 40.800 -0.092 0.000 0.948 74 D HN 0.456 nan 8.370 nan 0.000 0.460 75 L N 0.343 121.415 121.223 -0.251 0.000 2.083 75 L HA -0.165 4.175 4.340 0.000 0.000 0.209 75 L C 2.151 178.521 176.870 -0.834 0.000 1.083 75 L CA 1.469 56.021 54.840 -0.480 0.000 0.752 75 L CB -0.285 41.591 42.059 -0.304 0.000 0.899 75 L HN -0.066 nan 8.230 nan 0.000 0.433 76 D N -0.117 120.044 120.400 -0.399 0.000 2.097 76 D HA -0.194 4.446 4.640 0.000 0.000 0.195 76 D C 2.165 178.344 176.300 -0.201 0.000 0.989 76 D CA 1.170 55.048 54.000 -0.203 0.000 0.827 76 D CB 0.017 40.810 40.800 -0.012 0.000 0.966 76 D HN 0.057 nan 8.370 nan 0.000 0.456 77 K N 0.455 120.748 120.400 -0.179 0.000 2.063 77 K HA -0.082 4.238 4.320 0.000 0.000 0.208 77 K C 2.123 178.628 176.600 -0.158 0.000 1.048 77 K CA 0.292 56.505 56.287 -0.122 0.000 0.928 77 K CB -0.632 31.814 32.500 -0.092 0.000 0.713 77 K HN 0.003 nan 8.250 nan 0.000 0.442 78 V N 0.304 120.052 119.914 -0.276 0.000 2.332 78 V HA -0.290 3.830 4.120 0.000 0.000 0.248 78 V C 1.819 177.795 176.094 -0.198 0.000 1.055 78 V CA 1.763 63.895 62.300 -0.279 0.000 1.038 78 V CB -0.660 30.937 31.823 -0.376 0.000 0.651 78 V HN 0.313 nan 8.190 nan 0.000 0.450 79 Y N 0.312 120.540 120.300 -0.120 0.000 2.145 79 Y HA -0.239 4.311 4.550 0.000 0.000 0.286 79 Y C 2.706 178.552 175.900 -0.090 0.000 1.145 79 Y CA 1.451 59.482 58.100 -0.115 0.000 1.148 79 Y CB -0.302 38.110 38.460 -0.080 0.000 0.981 79 Y HN 0.248 nan 8.280 nan 0.000 0.507 80 E N 0.617 120.860 120.200 0.070 0.000 2.049 80 E HA -0.236 4.114 4.350 0.000 0.000 0.198 80 E C 2.089 178.686 176.600 -0.004 0.000 1.007 80 E CA 1.711 58.127 56.400 0.026 0.000 0.809 80 E CB -0.263 29.440 29.700 0.005 0.000 0.749 80 E HN 0.483 nan 8.360 nan 0.000 0.450 81 I N 0.701 121.249 120.570 -0.036 0.000 2.252 81 I HA -0.251 3.919 4.170 0.000 0.000 0.245 81 I C 1.996 178.084 176.117 -0.049 0.000 1.102 81 I CA 0.910 62.182 61.300 -0.046 0.000 1.385 81 I CB -0.072 37.888 38.000 -0.067 0.000 1.064 81 I HN 0.106 nan 8.210 nan 0.000 0.414 82 L N 0.582 121.752 121.223 -0.088 0.000 2.599 82 L HA 0.018 4.358 4.340 0.000 0.000 0.230 82 L C 0.354 177.218 176.870 -0.010 0.000 1.141 82 L CA 0.192 54.966 54.840 -0.110 0.000 0.877 82 L CB -0.578 41.242 42.059 -0.398 0.000 1.009 82 L HN 0.190 nan 8.230 nan 0.000 0.447 83 K N 1.170 121.574 120.400 0.006 0.000 3.451 83 K HA -0.178 4.142 4.320 0.000 0.000 0.273 83 K C -0.319 176.305 176.600 0.040 0.000 0.944 83 K CA 0.535 56.839 56.287 0.028 0.000 0.734 83 K CB -1.499 31.021 32.500 0.033 0.000 1.437 83 K HN 0.323 nan 8.250 nan 0.000 0.454 84 I N 1.484 122.073 120.570 0.031 0.000 2.307 84 I HA 0.043 4.213 4.170 0.000 0.000 0.289 84 I C 1.168 177.264 176.117 -0.036 0.000 1.021 84 I CA -0.595 60.713 61.300 0.014 0.000 1.224 84 I CB 1.135 39.136 38.000 0.002 0.000 1.376 84 I HN 0.201 nan 8.210 nan 0.000 0.470 85 N N 3.179 121.858 118.700 -0.035 0.000 2.300 85 N HA -0.044 4.696 4.740 0.000 0.000 0.179 85 N C 0.185 175.640 175.510 -0.092 0.000 1.016 85 N CA 0.503 53.524 53.050 -0.049 0.000 0.876 85 N CB 0.196 38.666 38.487 -0.028 0.000 0.979 85 N HN 0.672 nan 8.380 nan 0.000 0.432 86 S N -0.935 114.690 115.700 -0.124 0.000 2.537 86 S HA 0.630 5.100 4.470 0.000 0.000 0.270 86 S C -0.689 173.783 174.600 -0.214 0.000 1.142 86 S CA -0.932 57.175 58.200 -0.154 0.000 0.870 86 S CB 1.571 64.716 63.200 -0.092 0.000 1.112 86 S HN -0.004 nan 8.310 nan 0.000 0.466 87 V N -0.367 119.383 119.914 -0.273 0.000 3.074 87 V HA 0.941 5.061 4.120 0.000 0.000 0.314 87 V C -0.997 174.954 176.094 -0.239 0.000 1.117 87 V CA -1.042 61.059 62.300 -0.332 0.000 1.014 87 V CB 1.653 33.126 31.823 -0.584 0.000 1.057 87 V HN 1.322 nan 8.190 nan 0.000 0.438 88 K N 1.413 121.652 120.400 -0.268 0.000 2.427 88 K HA 0.539 4.859 4.320 0.000 0.000 0.252 88 K C -1.087 175.328 176.600 -0.309 0.000 0.931 88 K CA -0.723 55.465 56.287 -0.164 0.000 0.793 88 K CB 2.197 34.653 32.500 -0.073 0.000 1.211 88 K HN 0.617 nan 8.250 nan 0.000 0.426 89 Y N 0.961 121.138 120.300 -0.205 0.000 2.396 89 Y HA 0.197 4.747 4.550 0.000 0.000 0.292 89 Y C -0.036 175.448 175.900 -0.693 0.000 1.128 89 Y CA 0.427 58.245 58.100 -0.471 0.000 1.194 89 Y CB 0.438 38.559 38.460 -0.564 0.000 1.124 89 Y HN 0.505 nan 8.280 nan 0.000 0.543 90 Y N -0.834 119.556 120.300 0.151 0.000 2.545 90 Y HA 0.642 5.192 4.550 0.000 0.000 0.348 90 Y C 0.219 176.160 175.900 0.069 0.000 1.002 90 Y CA -1.525 56.624 58.100 0.081 0.000 1.039 90 Y CB 2.429 40.928 38.460 0.064 0.000 1.271 90 Y HN -0.012 nan 8.280 nan 0.000 0.467 91 G N 1.785 110.721 108.800 0.226 0.000 3.071 91 G HA2 -0.051 3.909 3.960 0.000 0.000 0.620 91 G HA3 -0.051 3.909 3.960 0.000 0.000 0.620 91 G C -0.279 174.685 174.900 0.107 0.000 1.204 91 G CA -0.636 44.549 45.100 0.142 0.000 1.200 91 G HN 0.683 nan 8.290 nan 0.000 0.530 92 R N 1.788 122.356 120.500 0.113 0.000 2.096 92 R HA -0.054 4.286 4.340 0.000 0.000 0.229 92 R C 2.530 178.861 176.300 0.051 0.000 1.134 92 R CA 2.679 58.838 56.100 0.099 0.000 0.917 92 R CB -0.599 29.768 30.300 0.111 0.000 0.832 92 R HN 1.199 nan 8.270 nan 0.000 0.430 93 S N -0.266 115.460 115.700 0.044 0.000 3.324 93 S HA 0.191 4.661 4.470 0.000 0.000 0.229 93 S C -0.750 173.855 174.600 0.008 0.000 1.417 93 S CA -0.419 57.793 58.200 0.019 0.000 1.211 93 S CB -0.157 63.057 63.200 0.023 0.000 1.157 93 S HN 0.232 nan 8.310 nan 0.000 0.491 94 T N 2.418 116.972 114.554 -0.000 0.000 2.864 94 T HA 0.292 4.642 4.350 0.000 0.000 0.310 94 T C -0.263 174.415 174.700 -0.036 0.000 1.040 94 T CA -0.748 61.347 62.100 -0.008 0.000 0.977 94 T CB 0.771 69.644 68.868 0.008 0.000 0.976 94 T HN 0.378 nan 8.240 nan 0.000 0.459 95 K N 2.596 122.972 120.400 -0.039 0.000 2.437 95 K HA 0.391 4.711 4.320 0.000 0.000 0.277 95 K C 0.006 176.571 176.600 -0.057 0.000 1.073 95 K CA 0.022 56.276 56.287 -0.054 0.000 1.105 95 K CB 0.200 32.675 32.500 -0.042 0.000 0.881 95 K HN 0.703 nan 8.250 nan 0.000 0.475 96 A N 3.111 125.885 122.820 -0.076 0.000 2.594 96 A HA 0.252 4.573 4.320 0.000 0.000 0.295 96 A C -0.375 177.165 177.584 -0.073 0.000 1.071 96 A CA -0.840 51.151 52.037 -0.076 0.000 0.685 96 A CB 1.257 20.205 19.000 -0.087 0.000 1.285 96 A HN 0.617 nan 8.150 nan 0.000 0.405 97 D N 0.520 120.885 120.400 -0.057 0.000 2.117 97 D HA 0.283 4.923 4.640 0.000 0.000 0.198 97 D C 0.877 177.196 176.300 0.032 0.000 0.982 97 D CA 2.482 56.476 54.000 -0.010 0.000 0.828 97 D CB 0.141 40.942 40.800 0.002 0.000 0.967 97 D HN 0.881 nan 8.370 nan 0.000 0.464 98 A N -0.451 122.360 122.820 -0.015 0.000 2.475 98 A HA 0.597 4.918 4.320 0.000 0.000 0.301 98 A C -1.039 176.513 177.584 -0.053 0.000 1.059 98 A CA -0.608 51.448 52.037 0.031 0.000 0.710 98 A CB 1.770 20.796 19.000 0.044 0.000 1.288 98 A HN -0.088 nan 8.150 nan 0.000 0.408 99 V N 1.767 121.697 119.914 0.026 0.000 2.439 99 V HA 0.549 4.669 4.120 0.000 0.000 0.282 99 V C -0.349 175.686 176.094 -0.098 0.000 1.039 99 V CA -0.229 62.057 62.300 -0.023 0.000 0.913 99 V CB 1.364 33.283 31.823 0.159 0.000 0.983 99 V HN 0.681 nan 8.190 nan 0.000 0.460 100 V N 3.745 123.496 119.914 -0.272 0.000 2.789 100 V HA 0.929 5.049 4.120 0.000 0.000 0.311 100 V C -0.043 175.906 176.094 -0.240 0.000 1.073 100 V CA -0.418 61.699 62.300 -0.304 0.000 0.921 100 V CB 1.953 33.468 31.823 -0.512 0.000 1.009 100 V HN 1.027 nan 8.190 nan 0.000 0.426 101 A N 2.544 125.296 122.820 -0.113 0.000 2.498 101 A HA 0.863 5.183 4.320 0.000 0.000 0.298 101 A C -1.652 175.926 177.584 -0.011 0.000 1.075 101 A CA -0.461 51.549 52.037 -0.046 0.000 0.714 101 A CB 1.998 20.941 19.000 -0.096 0.000 1.299 101 A HN 0.735 nan 8.150 nan 0.000 0.407 102 D N 1.594 122.007 120.400 0.022 0.000 2.479 102 D HA 0.425 5.066 4.640 0.000 0.000 0.246 102 D C -0.330 175.966 176.300 -0.007 0.000 1.336 102 D CA -0.227 53.780 54.000 0.011 0.000 0.967 102 D CB 0.907 41.739 40.800 0.054 0.000 1.275 102 D HN 0.309 nan 8.370 nan 0.000 0.577 103 L N 1.964 123.176 121.223 -0.018 0.000 2.700 103 L HA 0.201 4.541 4.340 0.000 0.000 0.234 103 L C 0.923 177.783 176.870 -0.018 0.000 1.156 103 L CA -0.214 54.624 54.840 -0.003 0.000 0.946 103 L CB -0.033 42.036 42.059 0.017 0.000 1.216 103 L HN 0.256 nan 8.230 nan 0.000 0.493 104 S N 0.049 115.720 115.700 -0.049 0.000 2.672 104 S HA 0.649 5.119 4.470 0.000 0.000 0.276 104 S C 0.192 174.691 174.600 -0.168 0.000 1.207 104 S CA -0.576 57.569 58.200 -0.093 0.000 1.002 104 S CB 2.154 65.302 63.200 -0.087 0.000 0.998 104 S HN 0.111 nan 8.310 nan 0.000 0.542 105 A N 1.638 124.275 122.820 -0.305 0.000 2.774 105 A HA 0.412 4.732 4.320 0.000 0.000 0.326 105 A C 0.462 177.869 177.584 -0.295 0.000 1.478 105 A CA -0.674 51.099 52.037 -0.440 0.000 1.099 105 A CB -0.414 17.934 19.000 -1.087 0.000 1.148 105 A HN 0.811 nan 8.150 nan 0.000 0.519 106 R N 2.179 122.570 120.500 -0.182 0.000 2.502 106 R HA -0.001 4.339 4.340 0.000 0.000 0.292 106 R C 0.719 176.949 176.300 -0.117 0.000 0.998 106 R CA 0.830 56.856 56.100 -0.122 0.000 1.056 106 R CB 0.027 30.275 30.300 -0.087 0.000 0.939 106 R HN 0.850 nan 8.270 nan 0.000 0.411 107 N N 1.457 120.103 118.700 -0.091 0.000 2.965 107 N HA -0.192 4.548 4.740 0.000 0.000 0.232 107 N C -1.476 173.981 175.510 -0.089 0.000 0.913 107 N CA 1.793 54.798 53.050 -0.074 0.000 0.981 107 N CB -0.496 37.952 38.487 -0.064 0.000 1.077 107 N HN 0.665 nan 8.380 nan 0.000 0.589 108 K N 0.049 120.376 120.400 -0.121 0.000 2.164 108 K HA 0.424 4.745 4.320 0.000 0.000 0.258 108 K C 0.762 177.367 176.600 0.009 0.000 0.951 108 K CA -0.687 55.532 56.287 -0.114 0.000 0.844 108 K CB 1.964 34.377 32.500 -0.146 0.000 1.099 108 K HN 0.028 nan 8.250 nan 0.000 0.435 109 L N 2.460 123.691 121.223 0.013 0.000 2.547 109 L HA 0.328 4.668 4.340 0.000 0.000 0.218 109 L C -0.430 176.604 176.870 0.273 0.000 1.048 109 L CA 0.799 55.746 54.840 0.177 0.000 0.859 109 L CB 0.392 42.555 42.059 0.174 0.000 1.128 109 L HN 0.629 nan 8.230 nan 0.000 0.483 110 F N -2.612 117.438 119.950 0.165 0.000 2.579 110 F HA 0.564 5.091 4.527 0.000 0.000 0.324 110 F C 0.997 176.763 175.800 -0.056 0.000 1.058 110 F CA -0.929 57.051 58.000 -0.033 0.000 0.944 110 F CB 1.027 40.013 39.000 -0.024 0.000 1.245 110 F HN -0.309 nan 8.300 nan 0.000 0.477 111 K N 0.437 120.790 120.400 -0.078 0.000 2.005 111 K HA 0.221 4.541 4.320 0.000 0.000 0.206 111 K C 0.223 176.895 176.600 0.121 0.000 1.044 111 K CA 0.956 57.173 56.287 -0.117 0.000 0.942 111 K CB 0.105 32.449 32.500 -0.260 0.000 0.727 111 K HN 0.583 nan 8.250 nan 0.000 0.439 112 R N 0.496 121.101 120.500 0.175 0.000 2.867 112 R HA 0.233 4.573 4.340 0.000 0.000 0.268 112 R C -1.177 175.251 176.300 0.215 0.000 1.014 112 R CA -0.826 55.381 56.100 0.178 0.000 0.946 112 R CB 1.764 32.112 30.300 0.080 0.000 1.208 112 R HN -0.059 nan 8.270 nan 0.000 0.477 113 E N 1.697 121.997 120.200 0.167 0.000 2.316 113 E HA 0.108 4.459 4.350 0.000 0.000 0.275 113 E C -0.499 176.097 176.600 -0.006 0.000 1.029 113 E CA 0.164 56.612 56.400 0.081 0.000 0.871 113 E CB 0.618 30.376 29.700 0.096 0.000 1.022 113 E HN 0.490 nan 8.360 nan 0.000 0.418 114 R N 1.622 122.072 120.500 -0.085 0.000 2.902 114 R HA 0.555 4.895 4.340 0.000 0.000 0.264 114 R C -1.287 174.954 176.300 -0.099 0.000 1.059 114 R CA -0.867 55.189 56.100 -0.073 0.000 0.935 114 R CB 0.878 31.141 30.300 -0.062 0.000 1.325 114 R HN 0.245 nan 8.270 nan 0.000 0.438 115 D N -0.252 120.103 120.400 -0.075 0.000 2.450 115 D HA 0.462 5.103 4.640 0.000 0.000 0.238 115 D C -0.673 175.587 176.300 -0.066 0.000 1.020 115 D CA -0.395 53.565 54.000 -0.068 0.000 1.010 115 D CB 1.617 42.391 40.800 -0.044 0.000 1.342 115 D HN 0.783 nan 8.370 nan 0.000 0.530 116 A N 0.802 123.587 122.820 -0.059 0.000 2.563 116 A HA 0.052 4.372 4.320 0.000 0.000 0.256 116 A C 0.417 177.976 177.584 -0.041 0.000 1.056 116 A CA 0.379 52.384 52.037 -0.052 0.000 0.775 116 A CB -0.801 18.172 19.000 -0.045 0.000 0.973 116 A HN 0.463 nan 8.150 nan 0.000 0.516 117 I N 3.203 123.749 120.570 -0.040 0.000 2.396 117 I HA 0.091 4.261 4.170 0.000 0.000 0.289 117 I C 1.006 177.110 176.117 -0.021 0.000 1.056 117 I CA 0.213 61.495 61.300 -0.030 0.000 1.365 117 I CB 1.093 39.074 38.000 -0.032 0.000 1.407 117 I HN 0.824 nan 8.210 nan 0.000 0.509 118 K N 2.965 123.354 120.400 -0.017 0.000 2.435 118 K HA 0.161 4.481 4.320 0.000 0.000 0.199 118 K C 0.522 177.117 176.600 -0.009 0.000 1.153 118 K CA 0.082 56.362 56.287 -0.012 0.000 0.974 118 K CB 0.857 33.349 32.500 -0.012 0.000 0.997 118 K HN 0.514 nan 8.250 nan 0.000 0.547 119 S N 0.033 115.727 115.700 -0.010 0.000 2.677 119 S HA 0.520 4.990 4.470 0.000 0.000 0.304 119 S C -1.205 173.390 174.600 -0.008 0.000 1.108 119 S CA -0.757 57.438 58.200 -0.008 0.000 0.944 119 S CB 0.955 64.150 63.200 -0.008 0.000 1.127 119 S HN 0.123 nan 8.310 nan 0.000 0.511 125 E N 1.643 121.829 120.200 -0.023 0.000 2.202 125 E HA 0.564 4.915 4.350 0.000 0.000 0.272 125 E C -0.361 176.213 176.600 -0.043 0.000 0.951 125 E CA -0.771 55.612 56.400 -0.028 0.000 0.813 125 E CB 0.984 30.666 29.700 -0.029 0.000 1.151 125 E HN 0.475 nan 8.360 nan 0.000 0.398 126 N N 2.586 121.255 118.700 -0.050 0.000 2.442 126 N HA 0.030 4.770 4.740 0.000 0.000 0.265 126 N C -0.377 175.074 175.510 -0.098 0.000 1.138 126 N CA 0.224 53.230 53.050 -0.074 0.000 0.956 126 N CB 0.543 38.986 38.487 -0.073 0.000 1.067 126 N HN 0.507 nan 8.380 nan 0.000 0.474 127 N N 3.185 121.823 118.700 -0.103 0.000 2.203 127 N HA 0.226 4.966 4.740 0.000 0.000 0.207 127 N C -1.008 174.419 175.510 -0.138 0.000 1.130 127 N CA -0.037 52.947 53.050 -0.111 0.000 0.861 127 N CB 0.151 38.595 38.487 -0.072 0.000 1.005 127 N HN 0.481 nan 8.380 nan 0.000 0.507 128 L N 0.097 121.228 121.223 -0.154 0.000 2.330 128 L HA 0.368 4.708 4.340 0.000 0.000 0.271 128 L C -0.346 176.396 176.870 -0.213 0.000 1.013 128 L CA -1.121 53.639 54.840 -0.132 0.000 0.816 128 L CB 1.265 43.298 42.059 -0.042 0.000 1.287 128 L HN 0.048 nan 8.230 nan 0.000 0.435 129 Y N 2.449 122.780 120.300 0.050 0.000 2.994 129 Y HA 0.388 4.939 4.550 0.000 0.000 0.393 129 Y C -0.055 175.869 175.900 0.040 0.000 1.118 129 Y CA -0.095 58.026 58.100 0.036 0.000 1.906 129 Y CB -0.342 38.133 38.460 0.026 0.000 1.925 129 Y HN 0.250 nan 8.280 nan 0.000 0.446 130 I N -0.846 119.786 120.570 0.103 0.000 2.499 130 I HA 0.195 4.365 4.170 0.000 0.000 0.288 130 I C 0.202 176.325 176.117 0.009 0.000 1.048 130 I CA -0.929 60.422 61.300 0.086 0.000 1.062 130 I CB 1.974 40.006 38.000 0.055 0.000 1.238 130 I HN 0.047 nan 8.210 nan 0.000 0.426 131 S N 2.585 118.320 115.700 0.058 0.000 3.614 131 S HA -0.198 4.272 4.470 0.000 0.000 0.360 131 S C -0.192 174.361 174.600 -0.079 0.000 1.023 131 S CA 0.789 58.913 58.200 -0.127 0.000 1.114 131 S CB -1.139 61.718 63.200 -0.571 0.000 0.907 131 S HN 0.838 nan 8.310 nan 0.000 0.470 132 D N 0.517 121.001 120.400 0.139 0.000 2.473 132 D HA 0.409 5.049 4.640 0.000 0.000 0.226 132 D C 0.899 177.346 176.300 0.247 0.000 1.089 132 D CA -0.989 53.099 54.000 0.146 0.000 0.883 132 D CB 0.066 40.907 40.800 0.068 0.000 1.029 132 D HN 0.479 nan 8.370 nan 0.000 0.517 133 Y N 2.424 122.930 120.300 0.343 0.000 2.497 133 Y HA 0.068 4.618 4.550 0.000 0.000 0.292 133 Y C 1.218 177.211 175.900 0.154 0.000 1.137 133 Y CA 0.699 58.953 58.100 0.256 0.000 1.285 133 Y CB -0.098 38.469 38.460 0.177 0.000 0.991 133 Y HN 0.118 nan 8.280 nan 0.000 0.556 134 K N 0.394 120.564 120.400 -0.383 0.000 2.525 134 K HA 0.072 4.392 4.320 0.000 0.000 0.192 134 K C 1.290 177.889 176.600 -0.001 0.000 1.029 134 K CA 0.639 56.767 56.287 -0.264 0.000 1.029 134 K CB -0.134 32.160 32.500 -0.344 0.000 0.814 134 K HN 0.534 nan 8.250 nan 0.000 0.503 135 M N 0.295 119.940 119.600 0.075 0.000 2.506 135 M HA -0.024 4.456 4.480 0.000 0.000 0.260 135 M C 0.612 177.007 176.300 0.158 0.000 1.104 135 M CA 0.420 55.797 55.300 0.129 0.000 1.112 135 M CB 0.079 32.771 32.600 0.153 0.000 1.401 135 M HN 0.003 nan 8.290 nan 0.000 0.473 136 L N 2.807 124.142 121.223 0.187 0.000 2.382 136 L HA 0.098 4.438 4.340 0.000 0.000 0.259 136 L C 0.781 177.874 176.870 0.373 0.000 1.291 136 L CA 0.164 55.151 54.840 0.244 0.000 1.176 136 L CB -0.596 41.603 42.059 0.234 0.000 1.373 136 L HN 0.126 nan 8.230 nan 0.000 0.426 137 T N -0.892 113.862 114.554 0.333 0.000 2.816 137 T HA 0.082 4.432 4.350 0.000 0.000 0.282 137 T C 0.880 175.849 174.700 0.447 0.000 0.993 137 T CA -0.332 62.020 62.100 0.419 0.000 0.994 137 T CB 0.480 69.521 68.868 0.289 0.000 1.025 137 T HN 0.291 nan 8.240 nan 0.000 0.529 138 F N 0.734 120.799 119.950 0.191 0.000 2.771 138 F HA 0.105 4.632 4.527 0.000 0.000 0.299 138 F C 1.395 177.275 175.800 0.133 0.000 1.177 138 F CA 0.042 57.939 58.000 -0.172 0.000 1.450 138 F CB -1.075 37.885 39.000 -0.066 0.000 1.114 138 F HN 0.621 nan 8.300 nan 0.000 0.587 139 D N 0.191 120.652 120.400 0.102 0.000 2.220 139 D HA -0.215 4.425 4.640 0.000 0.000 0.198 139 D C 2.326 178.453 176.300 -0.288 0.000 1.001 139 D CA 1.865 55.762 54.000 -0.172 0.000 0.875 139 D CB -0.420 40.365 40.800 -0.024 0.000 0.921 139 D HN 0.317 nan 8.370 nan 0.000 0.454 140 V N -2.578 117.188 119.914 -0.248 0.000 3.383 140 V HA -0.071 4.049 4.120 0.000 0.000 0.272 140 V C 1.273 177.148 176.094 -0.365 0.000 1.181 140 V CA 1.121 63.240 62.300 -0.301 0.000 1.171 140 V CB -1.152 30.485 31.823 -0.310 0.000 0.800 140 V HN 0.133 nan 8.190 nan 0.000 0.515 141 F N -0.770 119.065 119.950 -0.192 0.000 2.706 141 F HA 0.399 4.926 4.527 0.000 0.000 0.313 141 F C 2.275 178.049 175.800 -0.044 0.000 1.096 141 F CA -0.311 57.645 58.000 -0.073 0.000 1.219 141 F CB 0.264 39.210 39.000 -0.090 0.000 1.051 141 F HN -0.054 nan 8.300 nan 0.000 0.568 142 R N 1.532 121.888 120.500 -0.241 0.000 2.081 142 R HA -0.097 4.243 4.340 0.000 0.000 0.235 142 R C -0.839 175.461 176.300 0.000 0.000 1.131 142 R CA 1.547 57.397 56.100 -0.417 0.000 0.960 142 R CB -1.183 28.466 30.300 -1.084 0.000 0.856 142 R HN 0.055 nan 8.270 nan 0.000 0.436 143 P HA -0.220 nan 4.420 nan 0.000 0.220 143 P C 0.928 178.393 177.300 0.276 0.000 1.155 143 P CA 1.553 64.733 63.100 0.133 0.000 0.880 143 P CB -0.082 31.696 31.700 0.129 0.000 0.790 144 L N -3.841 117.569 121.223 0.311 0.000 2.395 144 L HA -0.057 4.283 4.340 0.000 0.000 0.218 144 L C 2.141 179.156 176.870 0.242 0.000 1.130 144 L CA 0.642 55.644 54.840 0.269 0.000 0.826 144 L CB -0.651 41.510 42.059 0.170 0.000 0.941 144 L HN -0.090 nan 8.230 nan 0.000 0.451 145 F N 0.407 120.477 119.950 0.200 0.000 2.259 145 F HA -0.157 4.370 4.527 0.000 0.000 0.298 145 F C 1.816 177.727 175.800 0.185 0.000 1.088 145 F CA 1.161 59.284 58.000 0.204 0.000 1.358 145 F CB -0.139 39.005 39.000 0.239 0.000 1.040 145 F HN 0.090 nan 8.300 nan 0.000 0.505 146 D N -1.364 119.247 120.400 0.352 0.000 2.349 146 D HA 0.025 4.665 4.640 0.000 0.000 0.214 146 D C -0.096 176.328 176.300 0.207 0.000 1.063 146 D CA 0.090 54.234 54.000 0.241 0.000 0.847 146 D CB -0.249 40.665 40.800 0.191 0.000 0.933 146 D HN 0.052 nan 8.370 nan 0.000 0.513 147 F N 0.620 120.639 119.950 0.115 0.000 2.412 147 F HA 0.246 4.774 4.527 0.000 0.000 0.348 147 F C 0.892 176.733 175.800 0.069 0.000 1.102 147 F CA -0.070 57.988 58.000 0.097 0.000 1.196 147 F CB 0.842 39.926 39.000 0.140 0.000 1.144 147 F HN -0.257 nan 8.300 nan 0.000 0.541 148 V N 2.632 122.184 119.914 -0.603 0.000 5.044 148 V HA 0.143 4.263 4.120 0.000 0.000 0.132 148 V C 0.181 175.986 176.094 -0.482 0.000 1.180 148 V CA -0.203 61.900 62.300 -0.329 0.000 1.156 148 V CB -0.129 31.600 31.823 -0.156 0.000 1.523 148 V HN 0.626 nan 8.190 nan 0.000 0.618 149 N N 0.572 118.993 118.700 -0.465 0.000 2.235 149 N HA 0.180 4.920 4.740 0.000 0.000 0.231 149 N C -0.238 175.086 175.510 -0.309 0.000 1.177 149 N CA -0.054 52.818 53.050 -0.296 0.000 0.874 149 N CB 0.414 38.806 38.487 -0.158 0.000 1.097 149 N HN 0.578 nan 8.380 nan 0.000 0.518 150 E N 0.261 120.138 120.200 -0.538 0.000 2.331 150 E HA 0.074 4.424 4.350 0.000 0.000 0.272 150 E C 0.739 177.298 176.600 -0.070 0.000 1.036 150 E CA -0.257 55.980 56.400 -0.272 0.000 0.864 150 E CB 1.908 31.469 29.700 -0.232 0.000 1.035 150 E HN 0.044 nan 8.360 nan 0.000 0.408 151 K N 1.712 122.091 120.400 -0.036 0.000 2.097 151 K HA -0.083 4.238 4.320 0.000 0.000 0.205 151 K C -0.187 176.276 176.600 -0.228 0.000 1.050 151 K CA 1.147 57.352 56.287 -0.137 0.000 0.938 151 K CB 0.195 32.565 32.500 -0.216 0.000 0.718 151 K HN 0.448 nan 8.250 nan 0.000 0.442 152 Y N -1.559 118.822 120.300 0.135 0.000 2.562 152 Y HA 0.366 4.916 4.550 0.000 0.000 0.343 152 Y C -0.750 175.229 175.900 0.132 0.000 1.025 152 Y CA -1.258 56.899 58.100 0.095 0.000 1.082 152 Y CB 1.982 40.458 38.460 0.027 0.000 1.264 152 Y HN -0.062 nan 8.280 nan 0.000 0.478 153 C N 4.326 123.716 119.300 0.149 0.000 2.478 153 C HA 0.688 5.148 4.460 0.000 0.000 0.334 153 C C -1.222 173.699 174.990 -0.115 0.000 1.106 153 C CA -0.643 58.380 59.018 0.008 0.000 1.363 153 C CB -1.471 26.148 27.740 -0.201 0.000 1.941 153 C HN 0.713 nan 8.230 nan 0.000 0.436 154 I N 7.019 127.543 120.570 -0.077 0.000 2.355 154 I HA 0.490 4.660 4.170 0.000 0.000 0.288 154 I C -0.374 175.651 176.117 -0.152 0.000 0.999 154 I CA -0.324 60.902 61.300 -0.123 0.000 1.163 154 I CB 1.329 39.291 38.000 -0.064 0.000 1.316 154 I HN 0.520 nan 8.210 nan 0.000 0.454 155 I N 6.146 126.588 120.570 -0.212 0.000 2.436 155 I HA 0.313 4.483 4.170 0.000 0.000 0.289 155 I C -0.145 175.876 176.117 -0.160 0.000 1.010 155 I CA -0.774 60.411 61.300 -0.191 0.000 1.098 155 I CB 1.976 39.819 38.000 -0.263 0.000 1.266 155 I HN 0.480 nan 8.210 nan 0.000 0.434 156 K N 7.483 127.817 120.400 -0.111 0.000 2.262 156 K HA 0.499 4.819 4.320 0.000 0.000 0.282 156 K C -0.996 175.563 176.600 -0.068 0.000 1.066 156 K CA -0.429 55.802 56.287 -0.094 0.000 0.901 156 K CB 0.602 33.054 32.500 -0.079 0.000 1.089 156 K HN 0.563 nan 8.250 nan 0.000 0.476 157 L N 7.033 128.222 121.223 -0.055 0.000 2.371 157 L HA 0.271 4.611 4.340 0.000 0.000 0.272 157 L C -1.366 175.515 176.870 0.018 0.000 1.124 157 L CA -1.846 52.992 54.840 -0.003 0.000 0.816 157 L CB 1.032 43.113 42.059 0.036 0.000 1.129 157 L HN 0.646 nan 8.230 nan 0.000 0.448 158 P HA -0.007 nan 4.420 nan 0.000 0.226 158 P C 0.502 177.870 177.300 0.114 0.000 1.161 158 P CA 0.695 63.833 63.100 0.064 0.000 0.804 158 P CB 0.603 32.354 31.700 0.085 0.000 0.829 159 T N -1.076 113.579 114.554 0.169 0.000 2.864 159 T HA 0.525 4.875 4.350 0.000 0.000 0.299 159 T C -0.393 174.491 174.700 0.306 0.000 1.166 159 T CA -0.629 61.621 62.100 0.251 0.000 1.007 159 T CB 0.927 69.999 68.868 0.339 0.000 1.219 159 T HN -0.218 nan 8.240 nan 0.000 0.506 160 L N 2.038 123.511 121.223 0.416 0.000 3.066 160 L HA 0.499 4.840 4.340 0.000 0.000 0.265 160 L C -0.573 176.712 176.870 0.692 0.000 1.232 160 L CA -0.313 54.859 54.840 0.553 0.000 1.031 160 L CB 0.265 42.575 42.059 0.418 0.000 1.379 160 L HN 0.462 nan 8.230 nan 0.000 0.563 161 F N 1.048 121.240 119.950 0.403 0.000 2.421 161 F HA 0.721 5.248 4.527 0.000 0.000 0.337 161 F C 0.872 176.780 175.800 0.180 0.000 1.105 161 F CA 0.097 58.268 58.000 0.285 0.000 1.049 161 F CB 1.094 40.250 39.000 0.259 0.000 1.139 161 F HN 0.092 nan 8.300 nan 0.000 0.479 162 G N 5.333 113.669 108.800 -0.773 0.000 2.698 162 G HA2 -0.258 3.702 3.960 0.000 0.000 0.225 162 G HA3 -0.258 3.702 3.960 0.000 0.000 0.225 162 G C 0.217 174.877 174.900 -0.400 0.000 1.345 162 G CA -0.042 44.619 45.100 -0.732 0.000 0.871 162 G HN 1.012 nan 8.290 nan 0.000 0.540 163 R N -0.100 120.107 120.500 -0.489 0.000 2.140 163 R HA 0.160 4.500 4.340 0.000 0.000 0.213 163 R C 2.770 178.819 176.300 -0.417 0.000 1.059 163 R CA 1.823 57.544 56.100 -0.631 0.000 1.000 163 R CB -0.822 28.904 30.300 -0.957 0.000 0.910 163 R HN 1.031 nan 8.270 nan 0.000 0.455 164 G N 0.854 109.476 108.800 -0.295 0.000 2.469 164 G HA2 -0.260 3.700 3.960 0.000 0.000 0.219 164 G HA3 -0.260 3.700 3.960 0.000 0.000 0.219 164 G C 1.359 176.224 174.900 -0.059 0.000 1.150 164 G CA 1.406 46.390 45.100 -0.193 0.000 0.763 164 G HN 0.247 nan 8.290 nan 0.000 0.561 165 V N 0.828 120.724 119.914 -0.031 0.000 2.261 165 V HA -0.151 3.969 4.120 0.000 0.000 0.246 165 V C 2.745 178.792 176.094 -0.079 0.000 1.047 165 V CA 1.616 63.929 62.300 0.022 0.000 1.015 165 V CB -0.801 31.089 31.823 0.112 0.000 0.642 165 V HN 0.383 nan 8.190 nan 0.000 0.446 166 I N 0.639 121.042 120.570 -0.279 0.000 2.286 166 I HA -0.220 3.950 4.170 0.000 0.000 0.248 166 I C 2.370 178.566 176.117 0.132 0.000 1.115 166 I CA 1.831 62.977 61.300 -0.257 0.000 1.392 166 I CB -0.591 37.321 38.000 -0.146 0.000 1.065 166 I HN 0.310 nan 8.210 nan 0.000 0.418 167 D N 0.455 120.920 120.400 0.108 0.000 2.117 167 D HA -0.131 4.510 4.640 0.000 0.000 0.198 167 D C 2.243 178.668 176.300 0.207 0.000 0.982 167 D CA 1.448 55.526 54.000 0.131 0.000 0.828 167 D CB -0.285 40.551 40.800 0.060 0.000 0.967 167 D HN 0.201 nan 8.370 nan 0.000 0.464 168 T N 0.380 115.095 114.554 0.268 0.000 2.777 168 T HA -0.142 4.208 4.350 0.000 0.000 0.266 168 T C 1.841 176.791 174.700 0.418 0.000 1.040 168 T CA 0.925 63.273 62.100 0.414 0.000 1.141 168 T CB -0.147 68.891 68.868 0.283 0.000 0.868 168 T HN 0.005 nan 8.240 nan 0.000 0.444 169 M N 0.737 120.538 119.600 0.334 0.000 2.229 169 M HA 0.076 4.557 4.480 0.000 0.000 0.264 169 M C 2.165 178.693 176.300 0.381 0.000 1.063 169 M CA 1.071 56.618 55.300 0.412 0.000 1.114 169 M CB -0.272 32.613 32.600 0.475 0.000 1.387 169 M HN -0.067 nan 8.290 nan 0.000 0.420 170 R N -0.103 120.463 120.500 0.111 0.000 2.081 170 R HA -0.075 4.266 4.340 0.000 0.000 0.235 170 R C 2.016 178.246 176.300 -0.117 0.000 1.131 170 R CA 1.533 57.396 56.100 -0.396 0.000 0.960 170 R CB -0.629 29.291 30.300 -0.634 0.000 0.856 170 R HN 0.425 nan 8.270 nan 0.000 0.436 171 I N -0.634 119.960 120.570 0.040 0.000 2.252 171 I HA -0.287 3.883 4.170 0.000 0.000 0.245 171 I C 1.910 178.014 176.117 -0.021 0.000 1.102 171 I CA 1.254 62.543 61.300 -0.018 0.000 1.385 171 I CB -0.459 37.550 38.000 0.015 0.000 1.064 171 I HN 0.131 nan 8.210 nan 0.000 0.414 172 Y N 0.226 120.618 120.300 0.153 0.000 2.274 172 Y HA -0.262 4.288 4.550 0.000 0.000 0.290 172 Y C 2.686 178.752 175.900 0.278 0.000 1.145 172 Y CA 1.225 59.456 58.100 0.217 0.000 1.203 172 Y CB -0.430 38.132 38.460 0.171 0.000 0.984 172 Y HN 0.245 nan 8.280 nan 0.000 0.533 173 C N -1.464 118.064 119.300 0.379 0.000 2.522 173 C HA -0.027 4.433 4.460 0.000 0.000 0.271 173 C C 2.700 177.931 174.990 0.401 0.000 1.425 173 C CA 0.948 60.219 59.018 0.422 0.000 1.751 173 C CB -1.187 26.844 27.740 0.484 0.000 1.775 173 C HN 0.430 nan 8.230 nan 0.000 0.557 174 S N -0.003 115.827 115.700 0.216 0.000 2.497 174 S HA 0.242 4.713 4.470 0.000 0.000 0.221 174 S C 1.507 176.183 174.600 0.126 0.000 1.037 174 S CA 0.302 58.581 58.200 0.133 0.000 0.920 174 S CB 0.066 63.254 63.200 -0.021 0.000 0.800 174 S HN 0.578 nan 8.310 nan 0.000 0.505 175 L N 0.047 121.266 121.223 -0.007 0.000 2.492 175 L HA 0.316 4.656 4.340 0.000 0.000 0.223 175 L C -0.655 175.873 176.870 -0.571 0.000 1.132 175 L CA 0.526 55.182 54.840 -0.307 0.000 0.850 175 L CB -0.033 41.731 42.059 -0.491 0.000 0.966 175 L HN 0.187 nan 8.230 nan 0.000 0.454 176 F N -1.130 118.863 119.950 0.073 0.000 2.588 176 F HA 0.281 4.808 4.527 0.000 0.000 0.314 176 F C 0.871 176.605 175.800 -0.110 0.000 1.134 176 F CA -0.830 57.151 58.000 -0.032 0.000 0.961 176 F CB 1.664 40.677 39.000 0.022 0.000 1.239 176 F HN -0.326 nan 8.300 nan 0.000 0.448 177 K N 0.553 120.785 120.400 -0.280 0.000 2.305 177 K HA 0.093 4.413 4.320 0.000 0.000 0.199 177 K C 0.072 176.580 176.600 -0.152 0.000 1.047 177 K CA 0.659 56.538 56.287 -0.680 0.000 0.976 177 K CB 0.169 32.167 32.500 -0.837 0.000 0.765 177 K HN 0.381 nan 8.250 nan 0.000 0.474 178 N N 1.110 119.812 118.700 0.004 0.000 2.569 178 N HA 0.195 4.935 4.740 0.000 0.000 0.254 178 N C -1.692 173.877 175.510 0.099 0.000 1.004 178 N CA -0.110 52.976 53.050 0.059 0.000 0.904 178 N CB 2.059 40.572 38.487 0.044 0.000 1.165 178 N HN -0.218 nan 8.380 nan 0.000 0.513 179 V N 3.649 123.632 119.914 0.115 0.000 2.531 179 V HA 0.571 4.691 4.120 0.000 0.000 0.301 179 V C -0.027 176.088 176.094 0.035 0.000 1.034 179 V CA -0.816 61.533 62.300 0.082 0.000 0.865 179 V CB 1.957 33.881 31.823 0.168 0.000 0.995 179 V HN 0.604 nan 8.190 nan 0.000 0.424 180 R N 4.607 125.088 120.500 -0.032 0.000 2.836 180 R HA 0.812 5.152 4.340 0.000 0.000 0.269 180 R C -2.131 174.039 176.300 -0.218 0.000 1.010 180 R CA -0.875 55.159 56.100 -0.111 0.000 0.930 180 R CB 2.235 32.524 30.300 -0.018 0.000 1.218 180 R HN 0.546 nan 8.270 nan 0.000 0.473 181 L N 1.746 122.724 121.223 -0.409 0.000 2.346 181 L HA 0.614 4.954 4.340 0.000 0.000 0.274 181 L C -0.596 175.978 176.870 -0.494 0.000 1.007 181 L CA -0.953 53.510 54.840 -0.629 0.000 0.818 181 L CB 1.906 43.217 42.059 -1.248 0.000 1.284 181 L HN 0.405 nan 8.230 nan 0.000 0.424 182 L N 2.687 123.766 121.223 -0.240 0.000 2.401 182 L HA 0.569 4.909 4.340 0.000 0.000 0.266 182 L C -0.696 176.272 176.870 0.164 0.000 0.991 182 L CA -0.693 54.184 54.840 0.060 0.000 0.818 182 L CB 2.493 44.562 42.059 0.017 0.000 1.321 182 L HN 0.477 nan 8.230 nan 0.000 0.413 183 K N 1.711 122.255 120.400 0.239 0.000 2.483 183 K HA 0.500 4.821 4.320 0.000 0.000 0.256 183 K C -0.990 175.687 176.600 0.129 0.000 0.961 183 K CA -0.463 55.832 56.287 0.013 0.000 0.873 183 K CB 1.193 33.502 32.500 -0.319 0.000 1.107 183 K HN 0.625 nan 8.250 nan 0.000 0.432 184 C N 2.460 121.804 119.300 0.074 0.000 2.580 184 C HA 0.062 4.522 4.460 0.000 0.000 0.371 184 C C 2.228 177.423 174.990 0.341 0.000 1.308 184 C CA -0.964 58.142 59.018 0.148 0.000 2.428 184 C CB 0.795 28.559 27.740 0.042 0.000 2.529 184 C HN 0.730 nan 8.230 nan 0.000 0.657 185 V N 2.091 122.159 119.914 0.257 0.000 2.469 185 V HA -0.149 3.971 4.120 0.000 0.000 0.251 185 V C 2.024 178.256 176.094 0.230 0.000 1.064 185 V CA 2.552 64.990 62.300 0.231 0.000 1.066 185 V CB -0.759 31.103 31.823 0.066 0.000 0.667 185 V HN 1.037 nan 8.190 nan 0.000 0.461 186 S N -0.713 115.069 115.700 0.137 0.000 2.577 186 S HA 0.084 4.554 4.470 0.000 0.000 0.219 186 S C 0.506 175.137 174.600 0.051 0.000 0.962 186 S CA -0.244 58.000 58.200 0.073 0.000 0.921 186 S CB -0.359 62.852 63.200 0.018 0.000 0.789 186 S HN 0.800 nan 8.310 nan 0.000 0.497 187 D N 1.026 121.463 120.400 0.060 0.000 2.442 187 D HA 0.276 4.916 4.640 0.000 0.000 0.254 187 D C -0.757 175.533 176.300 -0.016 0.000 1.069 187 D CA -0.659 53.323 54.000 -0.030 0.000 1.017 187 D CB 1.834 42.563 40.800 -0.118 0.000 1.172 187 D HN 0.013 nan 8.370 nan 0.000 0.561 188 S N -0.120 115.533 115.700 -0.079 0.000 2.499 188 S HA 0.205 4.675 4.470 0.000 0.000 0.275 188 S C -0.572 173.955 174.600 -0.123 0.000 1.257 188 S CA -0.713 57.483 58.200 -0.007 0.000 1.050 188 S CB -0.090 63.109 63.200 -0.001 0.000 0.937 188 S HN 0.454 nan 8.310 nan 0.000 0.490 189 W N 5.148 126.431 121.300 -0.028 0.000 3.213 189 W HA 0.356 5.016 4.660 0.000 0.000 0.430 189 W C 0.225 176.707 176.519 -0.063 0.000 0.975 189 W CA -0.348 56.964 57.345 -0.055 0.000 2.015 189 W CB -0.034 29.391 29.460 -0.058 0.000 1.047 189 W HN 0.534 nan 8.180 nan 0.000 0.797 190 L N -0.035 121.253 121.223 0.108 0.000 2.701 190 L HA 0.244 4.584 4.340 0.000 0.000 0.238 190 L C 0.658 177.635 176.870 0.178 0.000 1.106 190 L CA 0.456 55.373 54.840 0.129 0.000 0.898 190 L CB -0.463 41.701 42.059 0.175 0.000 1.188 190 L HN -0.279 nan 8.230 nan 0.000 0.508 191 K N 0.220 120.653 120.400 0.055 0.000 2.395 191 K HA 0.323 4.643 4.320 0.000 0.000 0.247 191 K C -0.509 176.046 176.600 -0.075 0.000 0.973 191 K CA -0.590 55.728 56.287 0.051 0.000 0.828 191 K CB 1.879 34.407 32.500 0.046 0.000 1.272 191 K HN -0.125 nan 8.250 nan 0.000 0.439 192 D N 0.256 120.635 120.400 -0.035 0.000 2.706 192 D HA -0.025 4.615 4.640 0.000 0.000 0.236 192 D C 0.039 176.272 176.300 -0.112 0.000 1.231 192 D CA -0.288 53.621 54.000 -0.152 0.000 0.828 192 D CB -0.090 40.661 40.800 -0.082 0.000 1.015 192 D HN 0.388 nan 8.370 nan 0.000 0.484 193 S N -0.713 114.912 115.700 -0.126 0.000 2.645 193 S HA 0.738 5.208 4.470 0.000 0.000 0.266 193 S C 0.071 174.590 174.600 -0.134 0.000 1.258 193 S CA -0.420 57.726 58.200 -0.089 0.000 0.990 193 S CB 1.894 65.040 63.200 -0.090 0.000 0.967 193 S HN 0.532 nan 8.310 nan 0.000 0.556 194 A N 0.599 123.375 122.820 -0.073 0.000 2.599 194 A HA 0.704 5.024 4.320 0.000 0.000 0.290 194 A C -1.258 176.276 177.584 -0.083 0.000 1.101 194 A CA -0.920 51.087 52.037 -0.051 0.000 0.674 194 A CB 0.824 19.872 19.000 0.080 0.000 1.277 194 A HN 0.828 nan 8.150 nan 0.000 0.419 195 I N 1.524 122.031 120.570 -0.105 0.000 2.404 195 I HA 0.375 4.546 4.170 0.000 0.000 0.293 195 I C -0.090 175.917 176.117 -0.183 0.000 0.992 195 I CA -0.288 60.928 61.300 -0.141 0.000 1.149 195 I CB 1.786 39.700 38.000 -0.143 0.000 1.315 195 I HN 0.708 nan 8.210 nan 0.000 0.446 196 M N 6.923 126.401 119.600 -0.204 0.000 2.209 196 M HA 0.460 4.941 4.480 0.000 0.000 0.355 196 M C -1.516 174.651 176.300 -0.223 0.000 1.171 196 M CA -0.501 54.655 55.300 -0.240 0.000 1.069 196 M CB 1.376 33.786 32.600 -0.315 0.000 1.622 196 M HN 0.290 nan 8.290 nan 0.000 0.459 197 V N 4.655 124.461 119.914 -0.179 0.000 2.409 197 V HA 0.649 4.769 4.120 0.000 0.000 0.290 197 V C -0.339 175.696 176.094 -0.099 0.000 1.017 197 V CA -0.741 61.486 62.300 -0.121 0.000 0.841 197 V CB 1.222 32.994 31.823 -0.084 0.000 1.003 197 V HN 0.938 nan 8.190 nan 0.000 0.426 198 A N 4.216 126.923 122.820 -0.188 0.000 2.342 198 A HA 0.985 5.305 4.320 0.000 0.000 0.323 198 A C -0.008 177.443 177.584 -0.222 0.000 1.125 198 A CA -0.318 51.513 52.037 -0.344 0.000 0.785 198 A CB 1.561 19.986 19.000 -0.958 0.000 1.221 198 A HN 1.054 nan 8.150 nan 0.000 0.463 199 S N 0.925 116.609 115.700 -0.027 0.000 2.651 199 S HA 0.696 5.166 4.470 0.000 0.000 0.279 199 S C -0.966 173.742 174.600 0.180 0.000 1.148 199 S CA -0.362 57.859 58.200 0.035 0.000 0.837 199 S CB 1.532 64.606 63.200 -0.210 0.000 1.138 199 S HN 1.239 nan 8.310 nan 0.000 0.478 200 D N 0.407 120.874 120.400 0.111 0.000 4.044 200 D HA -0.124 4.516 4.640 0.000 0.000 0.242 200 D C -0.193 176.100 176.300 -0.011 0.000 1.076 200 D CA 0.379 54.394 54.000 0.024 0.000 1.171 200 D CB -1.147 39.611 40.800 -0.069 0.000 0.866 200 D HN 0.692 nan 8.370 nan 0.000 0.413 201 V N 1.772 121.659 119.914 -0.046 0.000 3.051 201 V HA 0.147 4.267 4.120 0.000 0.000 0.306 201 V C 1.422 177.333 176.094 -0.305 0.000 1.083 201 V CA -0.474 61.596 62.300 -0.383 0.000 1.104 201 V CB 1.654 33.320 31.823 -0.262 0.000 1.027 201 V HN 0.780 nan 8.190 nan 0.000 0.483 202 C N 4.048 123.121 119.300 -0.379 0.000 2.242 202 C HA 0.366 4.826 4.460 0.000 0.000 0.317 202 C C 1.636 176.534 174.990 -0.154 0.000 1.087 202 C CA -0.835 58.075 59.018 -0.179 0.000 1.535 202 C CB -1.143 26.568 27.740 -0.048 0.000 1.893 202 C HN 1.004 nan 8.230 nan 0.000 0.426 203 K N 2.311 122.653 120.400 -0.096 0.000 2.113 203 K HA -0.187 4.134 4.320 0.000 0.000 0.208 203 K C 1.906 178.479 176.600 -0.045 0.000 1.047 203 K CA 1.758 58.010 56.287 -0.059 0.000 0.928 203 K CB 0.150 32.636 32.500 -0.024 0.000 0.716 203 K HN 0.717 nan 8.250 nan 0.000 0.446 204 K N 0.805 121.187 120.400 -0.030 0.000 1.969 204 K HA -0.162 4.158 4.320 0.000 0.000 0.216 204 K C 1.633 178.222 176.600 -0.019 0.000 1.048 204 K CA 1.950 58.229 56.287 -0.014 0.000 0.948 204 K CB -0.328 32.174 32.500 0.003 0.000 0.726 204 K HN 0.270 nan 8.250 nan 0.000 0.442 205 N N 1.064 119.749 118.700 -0.025 0.000 2.412 205 N HA -0.075 4.665 4.740 0.000 0.000 0.184 205 N C 1.470 176.953 175.510 -0.045 0.000 1.101 205 N CA 0.268 53.304 53.050 -0.023 0.000 0.881 205 N CB -0.176 38.298 38.487 -0.021 0.000 0.969 205 N HN 0.043 nan 8.380 nan 0.000 0.459 206 L N 0.818 121.979 121.223 -0.103 0.000 2.083 206 L HA -0.056 4.284 4.340 0.000 0.000 0.209 206 L C 1.120 177.983 176.870 -0.013 0.000 1.083 206 L CA 1.887 56.654 54.840 -0.122 0.000 0.752 206 L CB -0.728 41.209 42.059 -0.202 0.000 0.899 206 L HN 0.003 nan 8.230 nan 0.000 0.433 207 D N -0.809 119.581 120.400 -0.016 0.000 2.183 207 D HA -0.090 4.550 4.640 0.000 0.000 0.203 207 D C 2.320 178.625 176.300 0.009 0.000 0.969 207 D CA 1.078 55.076 54.000 -0.003 0.000 0.842 207 D CB 0.062 40.858 40.800 -0.008 0.000 0.957 207 D HN 0.372 nan 8.370 nan 0.000 0.484 208 L N -0.269 120.967 121.223 0.021 0.000 2.056 208 L HA -0.135 4.205 4.340 0.000 0.000 0.207 208 L C 2.369 179.267 176.870 0.047 0.000 1.078 208 L CA 0.794 55.651 54.840 0.028 0.000 0.749 208 L CB -0.430 41.643 42.059 0.023 0.000 0.901 208 L HN -0.008 nan 8.230 nan 0.000 0.433 209 F N 0.225 120.115 119.950 -0.100 0.000 2.075 209 F HA -0.246 4.281 4.527 0.000 0.000 0.297 209 F C 2.595 178.330 175.800 -0.107 0.000 1.113 209 F CA 1.543 59.460 58.000 -0.138 0.000 1.218 209 F CB -0.065 38.798 39.000 -0.228 0.000 0.984 209 F HN -0.069 nan 8.300 nan 0.000 0.472 210 M N -0.343 119.250 119.600 -0.011 0.000 2.117 210 M HA -0.182 4.298 4.480 0.000 0.000 0.262 210 M C 2.607 178.812 176.300 -0.159 0.000 1.065 210 M CA 1.669 56.877 55.300 -0.154 0.000 1.114 210 M CB -1.561 30.976 32.600 -0.105 0.000 1.361 210 M HN 0.341 nan 8.290 nan 0.000 0.408 211 S N -0.429 115.222 115.700 -0.082 0.000 2.370 211 S HA -0.219 4.251 4.470 0.000 0.000 0.226 211 S C 2.054 176.609 174.600 -0.074 0.000 1.033 211 S CA 1.453 59.617 58.200 -0.060 0.000 1.011 211 S CB -0.442 62.742 63.200 -0.027 0.000 0.852 211 S HN 0.511 nan 8.310 nan 0.000 0.457 212 H N 0.648 119.607 119.070 -0.184 0.000 2.299 212 H HA -0.015 4.541 4.556 0.000 0.000 0.302 212 H C 2.225 177.422 175.328 -0.218 0.000 1.078 212 H CA 1.995 57.925 56.048 -0.197 0.000 1.323 212 H CB -0.627 28.993 29.762 -0.237 0.000 1.381 212 H HN 0.319 nan 8.280 nan 0.000 0.498 213 V N 1.642 121.464 119.914 -0.152 0.000 2.324 213 V HA -0.271 3.849 4.120 0.000 0.000 0.250 213 V C 2.504 178.598 176.094 0.001 0.000 1.060 213 V CA 2.227 64.473 62.300 -0.089 0.000 1.042 213 V CB -0.434 31.290 31.823 -0.166 0.000 0.650 213 V HN 0.378 nan 8.190 nan 0.000 0.450 214 K N -0.167 120.212 120.400 -0.035 0.000 2.283 214 K HA -0.101 4.219 4.320 0.000 0.000 0.202 214 K C 2.421 179.002 176.600 -0.032 0.000 1.048 214 K CA 1.295 57.593 56.287 0.019 0.000 0.948 214 K CB -0.211 32.288 32.500 -0.003 0.000 0.742 214 K HN 0.470 nan 8.250 nan 0.000 0.458 215 S N 0.443 116.077 115.700 -0.109 0.000 2.371 215 S HA -0.073 4.397 4.470 0.000 0.000 0.224 215 S C 1.944 176.455 174.600 -0.147 0.000 1.029 215 S CA 0.835 58.948 58.200 -0.144 0.000 0.978 215 S CB 0.018 63.081 63.200 -0.228 0.000 0.833 215 S HN 0.054 nan 8.310 nan 0.000 0.466 216 V N 1.375 121.180 119.914 -0.181 0.000 2.535 216 V HA -0.038 4.083 4.120 0.000 0.000 0.246 216 V C 2.645 178.688 176.094 -0.085 0.000 1.045 216 V CA 1.968 64.182 62.300 -0.144 0.000 1.058 216 V CB -1.236 30.497 31.823 -0.150 0.000 0.689 216 V HN 0.511 nan 8.190 nan 0.000 0.461 217 T N -0.566 113.964 114.554 -0.040 0.000 2.867 217 T HA -0.118 4.233 4.350 0.000 0.000 0.268 217 T C 0.894 175.576 174.700 -0.030 0.000 1.057 217 T CA 0.893 62.983 62.100 -0.017 0.000 1.136 217 T CB -0.264 68.660 68.868 0.093 0.000 0.874 217 T HN 0.569 nan 8.240 nan 0.000 0.466 218 K N 0.879 121.265 120.400 -0.024 0.000 3.125 218 K HA -0.116 4.204 4.320 0.000 0.000 0.268 218 K C -0.354 176.247 176.600 0.001 0.000 1.078 218 K CA 0.293 56.567 56.287 -0.022 0.000 0.775 218 K CB -1.805 30.674 32.500 -0.036 0.000 1.253 218 K HN 0.371 nan 8.250 nan 0.000 0.486 219 S N -1.247 114.476 115.700 0.039 0.000 2.548 219 S HA 0.335 4.805 4.470 0.000 0.000 0.278 219 S C 0.544 175.235 174.600 0.152 0.000 1.150 219 S CA -0.064 58.178 58.200 0.069 0.000 0.907 219 S CB 2.041 65.264 63.200 0.037 0.000 1.108 219 S HN 0.211 nan 8.310 nan 0.000 0.459 220 S N 2.369 118.153 115.700 0.140 0.000 2.387 220 S HA 0.098 4.568 4.470 0.000 0.000 0.226 220 S C 0.893 175.696 174.600 0.338 0.000 1.026 220 S CA 1.432 59.739 58.200 0.179 0.000 0.972 220 S CB -0.391 62.879 63.200 0.116 0.000 0.814 220 S HN 1.055 nan 8.310 nan 0.000 0.477 221 S N -0.399 115.484 115.700 0.305 0.000 2.739 221 S HA 0.459 4.929 4.470 0.000 0.000 0.306 221 S C -0.491 174.196 174.600 0.145 0.000 1.115 221 S CA -0.911 57.510 58.200 0.367 0.000 0.985 221 S CB 0.482 63.817 63.200 0.225 0.000 1.133 221 S HN 0.545 nan 8.310 nan 0.000 0.541 222 W N 1.641 122.749 121.300 -0.321 0.000 2.181 222 W HA 0.277 4.937 4.660 0.000 0.000 0.335 222 W C -0.819 175.565 176.519 -0.225 0.000 1.310 222 W CA -0.004 56.982 57.345 -0.597 0.000 1.226 222 W CB 0.473 29.583 29.460 -0.584 0.000 1.155 222 W HN 0.641 nan 8.180 nan 0.000 0.565 223 K N 4.556 124.329 120.400 -1.045 0.000 2.274 223 K HA 0.056 4.376 4.320 0.000 0.000 0.262 223 K C 0.601 176.765 176.600 -0.727 0.000 0.961 223 K CA -0.736 55.159 56.287 -0.652 0.000 0.833 223 K CB 1.749 33.972 32.500 -0.462 0.000 1.102 223 K HN 0.359 nan 8.250 nan 0.000 0.436 224 D N 1.229 121.490 120.400 -0.233 0.000 2.178 224 D HA -0.129 4.511 4.640 0.000 0.000 0.201 224 D C 1.504 177.786 176.300 -0.030 0.000 0.980 224 D CA 1.244 55.243 54.000 -0.002 0.000 0.842 224 D CB 0.221 41.043 40.800 0.036 0.000 0.948 224 D HN 0.231 nan 8.370 nan 0.000 0.472 225 V N 1.150 120.999 119.914 -0.108 0.000 3.141 225 V HA -0.096 4.024 4.120 0.000 0.000 0.265 225 V C 1.277 177.331 176.094 -0.067 0.000 1.126 225 V CA 0.892 63.153 62.300 -0.064 0.000 1.141 225 V CB -0.488 31.293 31.823 -0.071 0.000 0.743 225 V HN 0.085 nan 8.190 nan 0.000 0.492 226 N N -0.145 118.455 118.700 -0.167 0.000 2.276 226 N HA 0.075 4.815 4.740 0.000 0.000 0.212 226 N C 0.644 176.254 175.510 0.167 0.000 1.127 226 N CA 0.136 53.109 53.050 -0.129 0.000 0.834 226 N CB 0.382 38.622 38.487 -0.412 0.000 1.014 226 N HN 0.274 nan 8.380 nan 0.000 0.491 227 S N 0.572 116.437 115.700 0.274 0.000 4.120 227 S HA 0.195 4.665 4.470 0.000 0.000 0.215 227 S C 0.104 174.880 174.600 0.292 0.000 1.347 227 S CA -0.149 58.296 58.200 0.408 0.000 0.889 227 S CB 0.081 63.493 63.200 0.353 0.000 1.585 227 S HN -0.002 nan 8.310 nan 0.000 0.447 228 V N 1.616 121.725 119.914 0.326 0.000 3.182 228 V HA 0.392 4.513 4.120 0.000 0.000 0.308 228 V C -0.811 175.500 176.094 0.362 0.000 1.240 228 V CA -1.044 61.409 62.300 0.255 0.000 1.063 228 V CB 2.351 34.268 31.823 0.157 0.000 1.076 228 V HN 0.517 nan 8.190 nan 0.000 0.446 229 Q N 1.433 121.407 119.800 0.290 0.000 2.421 229 Q HA 0.511 4.851 4.340 0.000 0.000 0.255 229 Q C -1.160 175.080 176.000 0.401 0.000 1.013 229 Q CA 0.415 56.416 55.803 0.330 0.000 0.895 229 Q CB 1.017 29.851 28.738 0.161 0.000 1.271 229 Q HN 0.565 nan 8.270 nan 0.000 0.460 230 F N -2.284 117.743 119.950 0.128 0.000 2.773 230 F HA 0.636 5.163 4.527 0.000 0.000 0.314 230 F C -1.237 174.626 175.800 0.105 0.000 1.160 230 F CA -1.067 56.980 58.000 0.078 0.000 0.920 230 F CB 0.863 39.901 39.000 0.063 0.000 1.323 230 F HN 0.480 nan 8.300 nan 0.000 0.457 231 S N 1.398 117.101 115.700 0.005 0.000 2.671 231 S HA 0.757 5.227 4.470 0.000 0.000 0.299 231 S C -0.769 173.960 174.600 0.215 0.000 1.116 231 S CA -0.486 57.679 58.200 -0.058 0.000 0.912 231 S CB 2.311 65.476 63.200 -0.059 0.000 1.130 231 S HN 1.099 nan 8.310 nan 0.000 0.501 232 I N -0.558 120.124 120.570 0.186 0.000 4.967 232 I HA 0.357 4.527 4.170 0.000 0.000 0.361 232 I C -1.562 174.619 176.117 0.106 0.000 1.230 232 I CA 0.072 61.516 61.300 0.240 0.000 1.420 232 I CB 0.121 38.419 38.000 0.497 0.000 1.716 232 I HN 0.665 nan 8.210 nan 0.000 0.578 233 L N 2.479 123.741 121.223 0.065 0.000 2.381 233 L HA 0.427 4.768 4.340 0.000 0.000 0.274 233 L C 0.946 177.819 176.870 0.005 0.000 0.988 233 L CA -0.690 54.162 54.840 0.020 0.000 0.824 233 L CB 1.451 43.522 42.059 0.020 0.000 1.263 233 L HN -0.032 nan 8.230 nan 0.000 0.410 234 N N 1.658 120.357 118.700 -0.002 0.000 2.048 234 N HA -0.090 4.650 4.740 0.000 0.000 0.193 234 N C 0.337 175.847 175.510 0.000 0.000 1.061 234 N CA 0.919 53.967 53.050 -0.003 0.000 0.849 234 N CB -0.646 37.840 38.487 -0.002 0.000 1.044 234 N HN 0.529 nan 8.380 nan 0.000 0.429 235 N N 2.484 121.184 118.700 0.001 0.000 2.395 235 N HA 0.100 4.841 4.740 0.000 0.000 0.246 235 N C -2.188 173.342 175.510 0.033 0.000 1.246 235 N CA -0.327 52.728 53.050 0.009 0.000 0.879 235 N CB 0.106 38.590 38.487 -0.005 0.000 1.098 235 N HN 0.340 nan 8.380 nan 0.000 0.444 236 P HA 0.134 nan 4.420 nan 0.000 0.278 236 P C -0.017 177.318 177.300 0.059 0.000 1.238 236 P CA -0.346 62.843 63.100 0.148 0.000 0.794 236 P CB 0.892 32.698 31.700 0.176 0.000 0.955 237 V N 2.949 122.907 119.914 0.074 0.000 3.096 237 V HA -0.012 4.109 4.120 0.000 0.000 0.306 237 V C 0.882 176.912 176.094 -0.108 0.000 1.088 237 V CA 0.281 62.545 62.300 -0.059 0.000 1.129 237 V CB -0.068 31.727 31.823 -0.047 0.000 1.014 237 V HN 0.594 nan 8.190 nan 0.000 0.486 238 D N 2.236 122.584 120.400 -0.088 0.000 2.382 238 D HA 0.093 4.733 4.640 0.000 0.000 0.240 238 D C 1.253 177.547 176.300 -0.010 0.000 1.146 238 D CA 0.136 54.112 54.000 -0.040 0.000 0.897 238 D CB 1.240 42.033 40.800 -0.010 0.000 1.197 238 D HN 0.653 nan 8.370 nan 0.000 0.432 239 T N 1.652 116.193 114.554 -0.021 0.000 2.684 239 T HA -0.232 4.119 4.350 0.000 0.000 0.267 239 T C 1.656 176.372 174.700 0.028 0.000 1.036 239 T CA 1.820 63.905 62.100 -0.025 0.000 1.148 239 T CB -0.129 68.728 68.868 -0.018 0.000 0.863 239 T HN 0.560 nan 8.240 nan 0.000 0.436 240 E N 1.380 121.622 120.200 0.070 0.000 2.118 240 E HA -0.144 4.206 4.350 0.000 0.000 0.195 240 E C 1.822 178.510 176.600 0.146 0.000 0.992 240 E CA 1.127 57.586 56.400 0.099 0.000 0.804 240 E CB -1.035 28.734 29.700 0.115 0.000 0.741 240 E HN 0.530 nan 8.360 nan 0.000 0.458 241 F N 1.192 121.182 119.950 0.065 0.000 2.084 241 F HA 0.013 4.540 4.527 0.000 0.000 0.296 241 F C 2.029 177.879 175.800 0.083 0.000 1.111 241 F CA 1.418 59.481 58.000 0.104 0.000 1.224 241 F CB -0.206 38.819 39.000 0.041 0.000 0.991 241 F HN -0.036 nan 8.300 nan 0.000 0.471 242 I N 0.634 121.239 120.570 0.058 0.000 2.118 242 I HA -0.421 3.749 4.170 0.000 0.000 0.241 242 I C 2.058 178.161 176.117 -0.023 0.000 1.070 242 I CA 1.631 62.898 61.300 -0.055 0.000 1.327 242 I CB -0.770 37.128 38.000 -0.170 0.000 1.034 242 I HN 0.205 nan 8.210 nan 0.000 0.405 243 N N 1.072 119.765 118.700 -0.011 0.000 2.137 243 N HA -0.194 4.546 4.740 0.000 0.000 0.190 243 N C 1.757 177.267 175.510 -0.000 0.000 1.017 243 N CA 1.384 54.440 53.050 0.011 0.000 0.859 243 N CB -0.277 38.219 38.487 0.015 0.000 1.002 243 N HN 0.406 nan 8.380 nan 0.000 0.428 244 K N -0.353 120.014 120.400 -0.055 0.000 2.057 244 K HA -0.037 4.283 4.320 0.000 0.000 0.206 244 K C 1.867 178.413 176.600 -0.091 0.000 1.050 244 K CA 0.620 56.857 56.287 -0.082 0.000 0.935 244 K CB -0.251 32.184 32.500 -0.108 0.000 0.715 244 K HN 0.076 nan 8.250 nan 0.000 0.439 245 F N 1.700 121.454 119.950 -0.327 0.000 2.095 245 F HA -0.191 4.336 4.527 0.000 0.000 0.298 245 F C 1.675 177.486 175.800 0.019 0.000 1.104 245 F CA 1.395 59.281 58.000 -0.190 0.000 1.232 245 F CB -0.109 38.758 39.000 -0.223 0.000 0.987 245 F HN -0.097 nan 8.300 nan 0.000 0.475 246 L N -0.049 121.302 121.223 0.213 0.000 2.187 246 L HA -0.220 4.120 4.340 0.000 0.000 0.213 246 L C 2.095 179.004 176.870 0.064 0.000 1.100 246 L CA 1.457 56.395 54.840 0.163 0.000 0.765 246 L CB -0.719 41.428 42.059 0.148 0.000 0.904 246 L HN 0.201 nan 8.230 nan 0.000 0.437 247 E N -0.915 119.306 120.200 0.035 0.000 2.478 247 E HA -0.179 4.171 4.350 0.000 0.000 0.198 247 E C 1.636 178.249 176.600 0.022 0.000 1.046 247 E CA 0.634 57.046 56.400 0.020 0.000 0.870 247 E CB 0.134 29.843 29.700 0.015 0.000 0.818 247 E HN 0.445 nan 8.360 nan 0.000 0.527 248 F N -0.052 119.794 119.950 -0.174 0.000 2.298 248 F HA 0.039 4.566 4.527 0.000 0.000 0.282 248 F C 2.318 177.999 175.800 -0.199 0.000 1.045 248 F CA 0.672 58.538 58.000 -0.223 0.000 1.280 248 F CB -0.286 38.496 39.000 -0.364 0.000 1.114 248 F HN -0.199 nan 8.300 nan 0.000 0.546 249 S N 1.112 116.721 115.700 -0.152 0.000 2.368 249 S HA -0.246 4.224 4.470 0.000 0.000 0.226 249 S C 1.683 176.301 174.600 0.031 0.000 1.044 249 S CA 1.883 60.042 58.200 -0.069 0.000 1.062 249 S CB -0.591 62.746 63.200 0.229 0.000 0.931 249 S HN 0.436 nan 8.310 nan 0.000 0.440 250 N N 0.850 119.597 118.700 0.078 0.000 2.223 250 N HA -0.022 4.718 4.740 0.000 0.000 0.185 250 N C 1.708 177.236 175.510 0.032 0.000 1.016 250 N CA 0.803 53.922 53.050 0.114 0.000 0.863 250 N CB -0.265 38.272 38.487 0.083 0.000 0.983 250 N HN 0.386 nan 8.380 nan 0.000 0.429 251 R N 0.067 120.518 120.500 -0.082 0.000 2.081 251 R HA -0.015 4.325 4.340 0.000 0.000 0.235 251 R C 2.026 178.271 176.300 -0.090 0.000 1.131 251 R CA 0.954 56.997 56.100 -0.095 0.000 0.960 251 R CB -0.430 29.779 30.300 -0.152 0.000 0.856 251 R HN 0.047 nan 8.270 nan 0.000 0.436 252 V N -0.057 119.699 119.914 -0.264 0.000 2.307 252 V HA -0.254 3.866 4.120 0.000 0.000 0.245 252 V C 1.813 177.788 176.094 -0.197 0.000 1.045 252 V CA 1.708 63.819 62.300 -0.316 0.000 1.024 252 V CB -0.573 30.845 31.823 -0.674 0.000 0.651 252 V HN 0.296 nan 8.190 nan 0.000 0.449 253 Y N 0.395 120.696 120.300 0.000 0.000 2.352 253 Y HA -0.147 4.403 4.550 0.000 0.000 0.292 253 Y C 2.542 178.513 175.900 0.119 0.000 1.136 253 Y CA 1.362 59.511 58.100 0.082 0.000 1.227 253 Y CB -0.177 38.343 38.460 0.100 0.000 0.991 253 Y HN 0.305 nan 8.280 nan 0.000 0.545 254 E N 0.231 120.547 120.200 0.194 0.000 2.023 254 E HA -0.260 4.090 4.350 0.000 0.000 0.196 254 E C 2.457 179.171 176.600 0.189 0.000 1.003 254 E CA 1.150 57.640 56.400 0.151 0.000 0.809 254 E CB -0.295 29.445 29.700 0.067 0.000 0.755 254 E HN 0.456 nan 8.360 nan 0.000 0.449 255 A N 1.081 123.986 122.820 0.142 0.000 1.908 255 A HA -0.188 4.132 4.320 0.000 0.000 0.218 255 A C 2.195 179.898 177.584 0.199 0.000 1.181 255 A CA 1.169 53.297 52.037 0.152 0.000 0.627 255 A CB -0.678 18.451 19.000 0.216 0.000 0.818 255 A HN 0.169 nan 8.150 nan 0.000 0.445 256 L N -2.318 118.995 121.223 0.151 0.000 2.093 256 L HA -0.186 4.154 4.340 0.000 0.000 0.208 256 L C 2.583 179.439 176.870 -0.023 0.000 1.085 256 L CA 1.801 56.615 54.840 -0.043 0.000 0.755 256 L CB -0.658 41.383 42.059 -0.031 0.000 0.904 256 L HN 0.612 nan 8.230 nan 0.000 0.435 257 Y N -0.355 120.019 120.300 0.124 0.000 2.128 257 Y HA -0.374 4.176 4.550 0.000 0.000 0.284 257 Y C 2.689 178.678 175.900 0.147 0.000 1.154 257 Y CA 1.876 60.082 58.100 0.176 0.000 1.149 257 Y CB -0.467 38.097 38.460 0.173 0.000 0.976 257 Y HN 0.080 nan 8.280 nan 0.000 0.505 258 Y N -0.348 120.076 120.300 0.207 0.000 2.097 258 Y HA -0.307 4.244 4.550 0.000 0.000 0.282 258 Y C 2.438 178.348 175.900 0.017 0.000 1.152 258 Y CA 2.282 60.447 58.100 0.108 0.000 1.136 258 Y CB -0.802 37.714 38.460 0.093 0.000 0.975 258 Y HN -0.025 nan 8.280 nan 0.000 0.498 259 V N 0.203 120.205 119.914 0.147 0.000 2.255 259 V HA -0.403 3.717 4.120 0.000 0.000 0.247 259 V C 2.113 178.187 176.094 -0.033 0.000 1.051 259 V CA 2.600 64.919 62.300 0.033 0.000 1.018 259 V CB -0.893 30.931 31.823 0.002 0.000 0.641 259 V HN 0.557 nan 8.190 nan 0.000 0.445 260 H N -0.597 118.475 119.070 0.004 0.000 2.353 260 H HA -0.130 4.426 4.556 0.000 0.000 0.300 260 H C 2.539 177.787 175.328 -0.133 0.000 1.090 260 H CA 1.411 57.422 56.048 -0.061 0.000 1.327 260 H CB -0.069 29.631 29.762 -0.103 0.000 1.383 260 H HN 0.355 nan 8.280 nan 0.000 0.508 261 S N 0.535 116.157 115.700 -0.130 0.000 2.370 261 S HA -0.139 4.332 4.470 0.000 0.000 0.226 261 S C 2.181 176.694 174.600 -0.145 0.000 1.033 261 S CA 0.921 59.002 58.200 -0.198 0.000 1.011 261 S CB -0.208 62.814 63.200 -0.297 0.000 0.852 261 S HN 0.258 nan 8.310 nan 0.000 0.457 262 L N 0.580 121.699 121.223 -0.172 0.000 2.017 262 L HA -0.112 4.229 4.340 0.000 0.000 0.208 262 L C 2.413 179.261 176.870 -0.037 0.000 1.073 262 L CA 0.776 55.541 54.840 -0.125 0.000 0.745 262 L CB -0.565 41.431 42.059 -0.106 0.000 0.894 262 L HN 0.279 nan 8.230 nan 0.000 0.432 263 L N -0.664 120.573 121.223 0.023 0.000 1.971 263 L HA -0.309 4.032 4.340 0.000 0.000 0.215 263 L C 2.497 179.361 176.870 -0.011 0.000 1.072 263 L CA 1.979 56.856 54.840 0.062 0.000 0.758 263 L CB -0.958 41.172 42.059 0.119 0.000 0.889 263 L HN 0.174 nan 8.230 nan 0.000 0.433 264 Y N -0.278 119.942 120.300 -0.134 0.000 2.114 264 Y HA -0.291 4.259 4.550 0.000 0.000 0.282 264 Y C 2.779 178.547 175.900 -0.221 0.000 1.165 264 Y CA 2.131 60.121 58.100 -0.183 0.000 1.148 264 Y CB -0.572 37.783 38.460 -0.175 0.000 0.972 264 Y HN 0.269 nan 8.280 nan 0.000 0.504 265 S N -1.076 114.493 115.700 -0.219 0.000 2.382 265 S HA -0.224 4.246 4.470 0.000 0.000 0.228 265 S C 2.287 176.687 174.600 -0.333 0.000 1.027 265 S CA 1.213 59.155 58.200 -0.430 0.000 0.991 265 S CB -0.695 62.001 63.200 -0.839 0.000 0.823 265 S HN 0.615 nan 8.310 nan 0.000 0.469 266 S N 1.391 117.002 115.700 -0.148 0.000 2.353 266 S HA -0.094 4.377 4.470 0.000 0.000 0.222 266 S C 1.899 176.448 174.600 -0.084 0.000 1.035 266 S CA 1.389 59.635 58.200 0.076 0.000 1.025 266 S CB -0.380 62.963 63.200 0.239 0.000 0.902 266 S HN 0.484 nan 8.310 nan 0.000 0.440 267 M N 0.316 119.630 119.600 -0.477 0.000 2.358 267 M HA -0.046 4.434 4.480 0.000 0.000 0.264 267 M C 1.439 177.417 176.300 -0.537 0.000 1.064 267 M CA 1.142 55.914 55.300 -0.881 0.000 1.093 267 M CB -0.423 31.643 32.600 -0.889 0.000 1.401 267 M HN 0.280 nan 8.290 nan 0.000 0.440 268 T N -0.437 113.827 114.554 -0.484 0.000 3.105 268 T HA 0.099 4.449 4.350 0.000 0.000 0.253 268 T C 0.572 175.150 174.700 -0.204 0.000 1.047 268 T CA -0.035 61.815 62.100 -0.417 0.000 0.944 268 T CB 0.078 68.562 68.868 -0.639 0.000 1.016 268 T HN 0.216 nan 8.240 nan 0.000 0.544 269 S N 1.268 116.899 115.700 -0.115 0.000 2.560 269 S HA -0.005 4.465 4.470 0.000 0.000 0.284 269 S C 1.030 175.626 174.600 -0.006 0.000 1.327 269 S CA -0.377 57.819 58.200 -0.006 0.000 1.055 269 S CB 0.490 63.738 63.200 0.080 0.000 0.868 269 S HN 0.239 nan 8.310 nan 0.000 0.506 270 D N 2.271 122.677 120.400 0.010 0.000 2.149 270 D HA -0.122 4.518 4.640 0.000 0.000 0.198 270 D C 2.158 178.467 176.300 0.014 0.000 0.990 270 D CA 1.886 55.891 54.000 0.008 0.000 0.839 270 D CB -0.252 40.556 40.800 0.014 0.000 0.948 270 D HN 0.656 nan 8.370 nan 0.000 0.460 271 S N 0.122 115.839 115.700 0.028 0.000 2.400 271 S HA -0.210 4.260 4.470 0.000 0.000 0.232 271 S C 0.949 175.569 174.600 0.034 0.000 1.025 271 S CA 0.941 59.159 58.200 0.030 0.000 0.993 271 S CB -0.327 62.896 63.200 0.038 0.000 0.808 271 S HN 0.284 nan 8.310 nan 0.000 0.478 272 K N 0.471 120.897 120.400 0.043 0.000 3.162 272 K HA -0.122 4.198 4.320 0.000 0.000 0.268 272 K C -0.429 176.221 176.600 0.082 0.000 1.062 272 K CA 0.666 56.986 56.287 0.054 0.000 0.769 272 K CB -1.953 30.563 32.500 0.027 0.000 1.274 272 K HN 0.487 nan 8.250 nan 0.000 0.478 273 S N -0.420 115.350 115.700 0.117 0.000 2.537 273 S HA 0.454 4.924 4.470 0.000 0.000 0.271 273 S C 0.704 175.350 174.600 0.078 0.000 1.148 273 S CA -0.641 57.605 58.200 0.076 0.000 0.868 273 S CB 1.143 64.360 63.200 0.028 0.000 1.115 273 S HN 0.340 nan 8.310 nan 0.000 0.461 274 I N 0.217 120.724 120.570 -0.106 0.000 2.916 274 I HA 0.280 4.450 4.170 0.000 0.000 0.267 274 I C 0.572 176.643 176.117 -0.076 0.000 1.263 274 I CA 0.781 61.933 61.300 -0.247 0.000 1.471 274 I CB -0.258 37.428 38.000 -0.523 0.000 1.089 274 I HN 0.383 nan 8.210 nan 0.000 0.468 275 E N 3.203 123.381 120.200 -0.037 0.000 1.856 275 E HA 0.201 4.551 4.350 0.000 0.000 0.263 275 E C -0.793 175.815 176.600 0.014 0.000 1.137 275 E CA -0.100 56.292 56.400 -0.013 0.000 1.007 275 E CB -0.115 29.573 29.700 -0.019 0.000 1.117 275 E HN 0.745 nan 8.360 nan 0.000 0.438 276 N N -0.793 117.925 118.700 0.030 0.000 2.610 276 N HA 0.137 4.877 4.740 0.000 0.000 0.264 276 N C 0.394 175.897 175.510 -0.012 0.000 1.348 276 N CA -0.945 52.123 53.050 0.030 0.000 0.819 276 N CB 0.868 39.413 38.487 0.098 0.000 1.521 276 N HN 0.034 nan 8.380 nan 0.000 0.497 277 K N -0.355 119.982 120.400 -0.105 0.000 2.211 277 K HA -0.196 4.124 4.320 0.000 0.000 0.204 277 K C 0.413 176.884 176.600 -0.216 0.000 1.047 277 K CA 1.533 57.705 56.287 -0.192 0.000 0.935 277 K CB -0.495 31.837 32.500 -0.280 0.000 0.728 277 K HN 0.637 nan 8.250 nan 0.000 0.452 278 H N 0.003 119.085 119.070 0.021 0.000 2.403 278 H HA -0.005 4.552 4.556 0.000 0.000 0.298 278 H C 2.172 177.523 175.328 0.038 0.000 1.059 278 H CA 1.220 57.278 56.048 0.016 0.000 1.363 278 H CB 0.124 29.890 29.762 0.006 0.000 1.410 278 H HN 0.219 nan 8.280 nan 0.000 0.528 279 Q N 1.071 120.969 119.800 0.164 0.000 2.079 279 Q HA -0.063 4.277 4.340 0.000 0.000 0.200 279 Q C 2.048 178.090 176.000 0.070 0.000 0.974 279 Q CA 1.260 57.141 55.803 0.129 0.000 0.840 279 Q CB 0.132 28.940 28.738 0.116 0.000 0.898 279 Q HN 0.322 nan 8.270 nan 0.000 0.430 280 R N -0.449 120.074 120.500 0.038 0.000 2.096 280 R HA -0.141 4.200 4.340 0.000 0.000 0.240 280 R C 2.431 178.747 176.300 0.028 0.000 1.139 280 R CA 1.774 57.885 56.100 0.018 0.000 0.952 280 R CB -0.297 30.001 30.300 -0.004 0.000 0.854 280 R HN 0.199 nan 8.270 nan 0.000 0.436 281 R N 0.311 120.831 120.500 0.034 0.000 2.070 281 R HA -0.141 4.199 4.340 0.000 0.000 0.233 281 R C 2.359 178.702 176.300 0.072 0.000 1.137 281 R CA 1.282 57.414 56.100 0.053 0.000 0.945 281 R CB -0.590 29.747 30.300 0.062 0.000 0.845 281 R HN 0.106 nan 8.270 nan 0.000 0.430 282 L N 0.850 122.121 121.223 0.080 0.000 2.013 282 L HA -0.186 4.154 4.340 0.000 0.000 0.212 282 L C 2.107 179.020 176.870 0.070 0.000 1.073 282 L CA 1.673 56.564 54.840 0.085 0.000 0.753 282 L CB -0.432 41.688 42.059 0.101 0.000 0.890 282 L HN -0.049 nan 8.230 nan 0.000 0.432 283 V N -0.358 119.591 119.914 0.058 0.000 2.358 283 V HA -0.293 3.827 4.120 0.000 0.000 0.246 283 V C 2.611 178.721 176.094 0.026 0.000 1.047 283 V CA 2.049 64.373 62.300 0.040 0.000 1.035 283 V CB -0.669 31.173 31.823 0.031 0.000 0.658 283 V HN 0.525 nan 8.190 nan 0.000 0.452 284 K N -0.364 120.051 120.400 0.025 0.000 2.147 284 K HA -0.195 4.126 4.320 0.000 0.000 0.205 284 K C 2.058 178.662 176.600 0.007 0.000 1.049 284 K CA 1.375 57.670 56.287 0.013 0.000 0.936 284 K CB -0.128 32.380 32.500 0.014 0.000 0.722 284 K HN 0.338 nan 8.250 nan 0.000 0.446 285 L N 0.864 122.101 121.223 0.024 0.000 2.023 285 L HA -0.037 4.303 4.340 0.000 0.000 0.205 285 L C 1.816 178.667 176.870 -0.031 0.000 1.073 285 L CA 1.576 56.420 54.840 0.007 0.000 0.745 285 L CB -0.313 41.790 42.059 0.074 0.000 0.900 285 L HN 0.186 nan 8.230 nan 0.000 0.435 286 L N -1.486 119.736 121.223 -0.002 0.000 2.270 286 L HA 0.051 4.391 4.340 0.000 0.000 0.210 286 L C 0.919 177.784 176.870 -0.008 0.000 1.104 286 L CA 0.048 54.884 54.840 -0.007 0.000 0.804 286 L CB 0.080 42.167 42.059 0.045 0.000 0.937 286 L HN 0.188 nan 8.230 nan 0.000 0.450 287 L N 0.000 121.221 121.223 -0.003 0.000 2.949 287 L HA 0.000 4.340 4.340 0.000 0.000 0.249 287 L CA 0.000 54.837 54.840 -0.004 0.000 0.813 287 L CB 0.000 42.060 42.059 0.003 0.000 0.961 287 L HN 0.000 nan 8.230 nan 0.000 0.502