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 3il2_1_B DATA FIRST_RESID 2 DATA SEQUENCE KVPEAAISRL ITYLRILEEL EAQGVHRTSS EQLGELAQVT AFQVRKDLSY DATA SEQUENCE FGSYGTRGVG YTVPVLKREL RHILGLNRKW GLCIVGXGDL GSALADYPGF DATA SEQUENCE GESFELRGFF DVDPEKVGRP VRGGVIEHVD LLPQRVPGRI EIALLTVPRE DATA SEQUENCE AAQKAADLLV AAGIKGILNF APVVLEVPKE VAVENVDFLA GLTRLSFAIL DATA SEQUENCE NPKWR 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.464 176.600 -0.227 0.000 0.988 2 K CA 0.000 56.271 56.287 -0.026 0.000 0.838 2 K CB 0.000 32.603 32.500 0.171 0.000 1.064 3 V N 3.275 122.804 119.914 -0.640 0.000 5.820 3 V HA -0.165 3.954 4.120 -0.001 0.000 0.300 3 V C -2.181 173.668 176.094 -0.408 0.000 0.585 3 V CA 0.596 62.430 62.300 -0.778 0.000 0.629 3 V CB -2.178 29.377 31.823 -0.448 0.000 0.291 3 V HN 0.368 nan 8.190 nan 0.000 0.887 4 P HA 0.049 nan 4.420 nan 0.000 0.266 4 P C 1.165 178.400 177.300 -0.108 0.000 1.193 4 P CA 0.491 63.497 63.100 -0.157 0.000 0.770 4 P CB 0.734 32.379 31.700 -0.091 0.000 0.836 5 E N 2.008 122.171 120.200 -0.063 0.000 2.268 5 E HA -0.105 4.245 4.350 -0.001 0.000 0.195 5 E C 1.801 178.380 176.600 -0.034 0.000 0.995 5 E CA 0.857 57.232 56.400 -0.042 0.000 0.836 5 E CB -0.638 29.039 29.700 -0.038 0.000 0.763 5 E HN 0.454 nan 8.360 nan 0.000 0.491 6 A N 1.663 124.466 122.820 -0.028 0.000 2.024 6 A HA -0.071 4.248 4.320 -0.001 0.000 0.220 6 A C 2.434 180.012 177.584 -0.010 0.000 1.164 6 A CA 1.657 53.684 52.037 -0.017 0.000 0.643 6 A CB -0.603 18.397 19.000 0.001 0.000 0.806 6 A HN 0.426 nan 8.150 nan 0.000 0.451 7 A N -0.832 121.991 122.820 0.005 0.000 2.016 7 A HA 0.160 4.479 4.320 -0.001 0.000 0.217 7 A C 1.889 179.487 177.584 0.024 0.000 1.162 7 A CA 1.139 53.209 52.037 0.056 0.000 0.662 7 A CB -0.384 18.684 19.000 0.115 0.000 0.812 7 A HN 0.401 nan 8.150 nan 0.000 0.450 8 I N -0.192 120.379 120.570 0.002 0.000 2.353 8 I HA -0.152 4.017 4.170 -0.001 0.000 0.248 8 I C 2.567 178.637 176.117 -0.077 0.000 1.119 8 I CA 1.345 62.634 61.300 -0.018 0.000 1.417 8 I CB -0.115 37.879 38.000 -0.009 0.000 1.078 8 I HN 0.164 nan 8.210 nan 0.000 0.421 9 S N 0.195 115.845 115.700 -0.082 0.000 2.368 9 S HA -0.138 4.331 4.470 -0.001 0.000 0.225 9 S C 2.093 176.586 174.600 -0.179 0.000 1.030 9 S CA 1.130 59.266 58.200 -0.107 0.000 0.999 9 S CB -0.262 62.888 63.200 -0.083 0.000 0.844 9 S HN 0.373 nan 8.310 nan 0.000 0.459 10 R N 0.645 121.007 120.500 -0.229 0.000 2.115 10 R HA 0.100 4.439 4.340 -0.001 0.000 0.230 10 R C 2.100 177.874 176.300 -0.876 0.000 1.111 10 R CA 0.726 56.535 56.100 -0.484 0.000 0.976 10 R CB -0.403 29.667 30.300 -0.383 0.000 0.870 10 R HN 0.368 nan 8.270 nan 0.000 0.445 11 L N 0.450 121.383 121.223 -0.484 0.000 2.141 11 L HA -0.175 4.164 4.340 -0.001 0.000 0.209 11 L C 2.127 178.862 176.870 -0.224 0.000 1.094 11 L CA 0.722 55.371 54.840 -0.319 0.000 0.763 11 L CB -0.328 41.664 42.059 -0.111 0.000 0.908 11 L HN 0.152 nan 8.230 nan 0.000 0.437 12 I N -0.129 120.325 120.570 -0.194 0.000 2.226 12 I HA -0.243 3.926 4.170 -0.001 0.000 0.245 12 I C 2.554 178.607 176.117 -0.108 0.000 1.100 12 I CA 1.648 62.881 61.300 -0.112 0.000 1.374 12 I CB -1.579 36.364 38.000 -0.095 0.000 1.057 12 I HN 0.223 nan 8.210 nan 0.000 0.413 13 T N 0.426 114.867 114.554 -0.188 0.000 2.777 13 T HA -0.166 4.184 4.350 -0.001 0.000 0.266 13 T C 1.889 176.590 174.700 0.002 0.000 1.040 13 T CA 1.228 63.259 62.100 -0.116 0.000 1.141 13 T CB -0.302 68.475 68.868 -0.152 0.000 0.868 13 T HN 0.138 nan 8.240 nan 0.000 0.444 14 Y N 1.078 121.365 120.300 -0.022 0.000 2.181 14 Y HA 0.057 4.606 4.550 -0.001 0.000 0.288 14 Y C 2.219 178.092 175.900 -0.045 0.000 1.146 14 Y CA -0.414 57.663 58.100 -0.039 0.000 1.164 14 Y CB -1.315 37.110 38.460 -0.059 0.000 0.982 14 Y HN 0.115 nan 8.280 nan 0.000 0.515 15 L N 0.699 121.979 121.223 0.095 0.000 2.046 15 L HA -0.179 4.161 4.340 -0.001 0.000 0.208 15 L C 2.279 179.171 176.870 0.037 0.000 1.077 15 L CA 1.662 56.526 54.840 0.040 0.000 0.747 15 L CB -0.608 41.458 42.059 0.012 0.000 0.896 15 L HN 0.025 nan 8.230 nan 0.000 0.432 16 R N -0.543 119.977 120.500 0.034 0.000 2.081 16 R HA -0.107 4.232 4.340 -0.001 0.000 0.235 16 R C 2.323 178.645 176.300 0.036 0.000 1.131 16 R CA 1.950 58.069 56.100 0.031 0.000 0.960 16 R CB -0.471 29.842 30.300 0.021 0.000 0.856 16 R HN 0.411 nan 8.270 nan 0.000 0.436 17 I N 0.694 121.295 120.570 0.053 0.000 2.286 17 I HA -0.282 3.887 4.170 -0.001 0.000 0.248 17 I C 2.084 178.221 176.117 0.032 0.000 1.115 17 I CA 1.171 62.501 61.300 0.049 0.000 1.392 17 I CB -0.167 37.878 38.000 0.075 0.000 1.065 17 I HN 0.174 nan 8.210 nan 0.000 0.418 18 L N 0.107 121.348 121.223 0.030 0.000 2.027 18 L HA -0.184 4.155 4.340 -0.001 0.000 0.206 18 L C 2.699 179.577 176.870 0.014 0.000 1.074 18 L CA 1.177 56.023 54.840 0.011 0.000 0.745 18 L CB -0.635 41.423 42.059 -0.002 0.000 0.898 18 L HN 0.220 nan 8.230 nan 0.000 0.433 19 E N 0.038 120.250 120.200 0.019 0.000 2.070 19 E HA -0.288 4.061 4.350 -0.001 0.000 0.197 19 E C 2.004 178.617 176.600 0.021 0.000 1.004 19 E CA 1.461 57.874 56.400 0.021 0.000 0.805 19 E CB -0.232 29.483 29.700 0.025 0.000 0.744 19 E HN 0.357 nan 8.360 nan 0.000 0.451 20 E N 1.147 121.360 120.200 0.022 0.000 2.058 20 E HA -0.120 4.230 4.350 -0.001 0.000 0.194 20 E C 2.260 178.873 176.600 0.020 0.000 0.997 20 E CA 0.823 57.236 56.400 0.021 0.000 0.801 20 E CB -0.435 29.277 29.700 0.021 0.000 0.746 20 E HN 0.208 nan 8.360 nan 0.000 0.450 21 L N 0.331 121.565 121.223 0.019 0.000 2.046 21 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 21 L C 2.677 179.562 176.870 0.025 0.000 1.077 21 L CA 1.810 56.661 54.840 0.020 0.000 0.747 21 L CB -0.450 41.618 42.059 0.015 0.000 0.896 21 L HN 0.303 nan 8.230 nan 0.000 0.432 22 E N 0.357 120.571 120.200 0.024 0.000 2.051 22 E HA -0.254 4.095 4.350 -0.001 0.000 0.192 22 E C 2.178 178.797 176.600 0.032 0.000 0.991 22 E CA 1.211 57.630 56.400 0.031 0.000 0.799 22 E CB -0.040 29.676 29.700 0.028 0.000 0.748 22 E HN 0.449 nan 8.360 nan 0.000 0.449 23 A N 0.638 123.473 122.820 0.025 0.000 2.076 23 A HA -0.207 4.112 4.320 -0.001 0.000 0.220 23 A C 1.740 179.337 177.584 0.022 0.000 1.160 23 A CA 1.483 53.534 52.037 0.022 0.000 0.653 23 A CB -0.350 18.661 19.000 0.019 0.000 0.801 23 A HN 0.401 nan 8.150 nan 0.000 0.455 24 Q N -1.453 118.361 119.800 0.024 0.000 2.222 24 Q HA 0.360 4.699 4.340 -0.001 0.000 0.206 24 Q C 0.965 176.982 176.000 0.028 0.000 0.877 24 Q CA 0.212 56.029 55.803 0.023 0.000 0.958 24 Q CB 0.203 28.953 28.738 0.021 0.000 1.075 24 Q HN 0.771 nan 8.270 nan 0.000 0.483 25 G N 0.642 109.462 108.800 0.035 0.000 2.168 25 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.263 25 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.263 25 G C 0.281 175.218 174.900 0.063 0.000 0.977 25 G CA 0.117 45.243 45.100 0.044 0.000 0.659 25 G HN 0.278 nan 8.290 nan 0.000 0.533 26 V N 0.323 120.273 119.914 0.059 0.000 2.572 26 V HA 0.385 4.504 4.120 -0.001 0.000 0.291 26 V C 1.398 177.557 176.094 0.108 0.000 1.039 26 V CA 0.874 63.217 62.300 0.071 0.000 1.055 26 V CB 1.403 33.253 31.823 0.044 0.000 0.969 26 V HN 0.480 nan 8.190 nan 0.000 0.482 27 H N 4.047 123.129 119.070 0.019 0.000 2.604 27 H HA 0.321 4.876 4.556 -0.001 0.000 0.273 27 H C 0.974 176.321 175.328 0.031 0.000 0.971 27 H CA 0.554 56.616 56.048 0.023 0.000 1.249 27 H CB 0.407 30.180 29.762 0.018 0.000 1.449 27 H HN 0.595 nan 8.280 nan 0.000 0.512 28 R N 0.227 120.730 120.500 0.004 0.000 2.628 28 R HA 0.412 4.751 4.340 -0.001 0.000 0.288 28 R C -1.277 175.032 176.300 0.014 0.000 0.980 28 R CA -0.377 55.705 56.100 -0.029 0.000 0.891 28 R CB 2.047 32.364 30.300 0.030 0.000 1.188 28 R HN 0.209 nan 8.270 nan 0.000 0.450 29 T N 0.430 115.004 114.554 0.032 0.000 2.626 29 T HA 0.647 4.997 4.350 -0.001 0.000 0.279 29 T C -1.315 173.444 174.700 0.099 0.000 0.983 29 T CA -0.244 61.885 62.100 0.049 0.000 1.059 29 T CB 1.304 70.189 68.868 0.030 0.000 1.396 29 T HN 0.766 nan 8.240 nan 0.000 0.519 30 S N -0.538 115.222 115.700 0.101 0.000 2.607 30 S HA 0.434 4.903 4.470 -0.001 0.000 0.273 30 S C 1.189 175.859 174.600 0.116 0.000 1.148 30 S CA 0.191 58.478 58.200 0.145 0.000 0.833 30 S CB 1.066 64.289 63.200 0.039 0.000 1.130 30 S HN 1.076 nan 8.310 nan 0.000 0.470 31 S N 0.151 115.951 115.700 0.168 0.000 2.400 31 S HA -0.203 4.266 4.470 -0.001 0.000 0.232 31 S C 1.465 176.033 174.600 -0.054 0.000 1.025 31 S CA 1.382 59.599 58.200 0.028 0.000 0.993 31 S CB -0.817 62.428 63.200 0.074 0.000 0.808 31 S HN 0.827 nan 8.310 nan 0.000 0.478 32 E N 0.975 121.150 120.200 -0.042 0.000 2.072 32 E HA -0.223 4.127 4.350 -0.001 0.000 0.191 32 E C 2.373 178.946 176.600 -0.045 0.000 0.985 32 E CA 1.116 57.479 56.400 -0.063 0.000 0.801 32 E CB -0.287 29.376 29.700 -0.061 0.000 0.750 32 E HN 0.725 nan 8.360 nan 0.000 0.452 33 Q N 0.262 120.045 119.800 -0.028 0.000 2.046 33 Q HA -0.128 4.212 4.340 -0.001 0.000 0.200 33 Q C 2.539 178.520 176.000 -0.033 0.000 0.975 33 Q CA 1.020 56.811 55.803 -0.021 0.000 0.836 33 Q CB 0.003 28.737 28.738 -0.007 0.000 0.896 33 Q HN 0.365 nan 8.270 nan 0.000 0.428 34 L N -0.447 120.736 121.223 -0.066 0.000 2.083 34 L HA -0.156 4.183 4.340 -0.001 0.000 0.209 34 L C 2.330 179.149 176.870 -0.085 0.000 1.083 34 L CA 1.202 55.973 54.840 -0.114 0.000 0.752 34 L CB -0.607 41.287 42.059 -0.276 0.000 0.899 34 L HN 0.360 nan 8.230 nan 0.000 0.433 35 G N -0.710 108.041 108.800 -0.081 0.000 2.408 35 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.217 35 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.217 35 G C 1.428 176.336 174.900 0.013 0.000 1.150 35 G CA 0.705 45.792 45.100 -0.022 0.000 0.776 35 G HN 0.316 nan 8.290 nan 0.000 0.542 36 E N 0.587 120.785 120.200 -0.005 0.000 2.118 36 E HA -0.057 4.292 4.350 -0.001 0.000 0.195 36 E C 2.360 178.971 176.600 0.018 0.000 0.992 36 E CA 0.869 57.271 56.400 0.004 0.000 0.804 36 E CB -0.410 29.287 29.700 -0.005 0.000 0.741 36 E HN 0.462 nan 8.360 nan 0.000 0.458 37 L N -0.789 120.448 121.223 0.024 0.000 2.270 37 L HA 0.174 4.513 4.340 -0.001 0.000 0.210 37 L C 2.089 178.995 176.870 0.060 0.000 1.104 37 L CA 0.776 55.638 54.840 0.036 0.000 0.804 37 L CB -0.167 41.913 42.059 0.033 0.000 0.937 37 L HN 0.153 nan 8.230 nan 0.000 0.450 38 A N -1.300 121.577 122.820 0.095 0.000 2.275 38 A HA 0.041 4.360 4.320 -0.001 0.000 0.212 38 A C 0.884 178.527 177.584 0.097 0.000 1.201 38 A CA -0.147 51.972 52.037 0.136 0.000 0.843 38 A CB -0.040 19.147 19.000 0.310 0.000 0.873 38 A HN 0.454 nan 8.150 nan 0.000 0.492 39 Q N -0.959 118.882 119.800 0.069 0.000 2.460 39 Q HA -0.148 4.191 4.340 -0.001 0.000 0.311 39 Q C -0.327 175.710 176.000 0.061 0.000 1.396 39 Q CA 0.604 56.437 55.803 0.050 0.000 0.838 39 Q CB -2.215 26.544 28.738 0.034 0.000 1.140 39 Q HN 1.140 nan 8.270 nan 0.000 0.415 40 V N -4.571 115.390 119.914 0.079 0.000 3.182 40 V HA 0.805 4.924 4.120 -0.001 0.000 0.308 40 V C 0.458 176.593 176.094 0.068 0.000 1.240 40 V CA -0.447 61.907 62.300 0.090 0.000 1.063 40 V CB 1.902 33.812 31.823 0.146 0.000 1.076 40 V HN 0.305 nan 8.190 nan 0.000 0.446 41 T N -0.931 113.671 114.554 0.081 0.000 2.860 41 T HA 0.577 4.926 4.350 -0.001 0.000 0.299 41 T C 1.294 176.004 174.700 0.016 0.000 1.045 41 T CA 0.279 62.411 62.100 0.052 0.000 1.071 41 T CB 1.219 70.170 68.868 0.138 0.000 0.985 41 T HN 1.790 nan 8.240 nan 0.000 0.537 42 A N 1.014 123.772 122.820 -0.104 0.000 2.015 42 A HA 0.118 4.438 4.320 -0.001 0.000 0.219 42 A C 1.826 179.364 177.584 -0.077 0.000 1.163 42 A CA 0.754 52.705 52.037 -0.142 0.000 0.646 42 A CB -1.024 17.831 19.000 -0.242 0.000 0.806 42 A HN 0.781 nan 8.150 nan 0.000 0.448 43 F N -0.284 119.677 119.950 0.018 0.000 2.113 43 F HA -0.141 4.385 4.527 -0.001 0.000 0.297 43 F C 2.555 178.375 175.800 0.034 0.000 1.103 43 F CA 1.647 59.659 58.000 0.020 0.000 1.248 43 F CB -0.930 38.081 39.000 0.018 0.000 0.999 43 F HN 0.307 nan 8.300 nan 0.000 0.475 44 Q N 0.457 120.421 119.800 0.272 0.000 2.135 44 Q HA -0.144 4.195 4.340 -0.001 0.000 0.204 44 Q C 2.118 178.242 176.000 0.208 0.000 0.981 44 Q CA 1.818 57.752 55.803 0.217 0.000 0.856 44 Q CB -0.526 28.334 28.738 0.203 0.000 0.902 44 Q HN 0.245 nan 8.270 nan 0.000 0.425 45 V N 0.606 120.588 119.914 0.114 0.000 2.261 45 V HA -0.273 3.846 4.120 -0.001 0.000 0.246 45 V C 2.339 178.444 176.094 0.019 0.000 1.047 45 V CA 2.295 64.569 62.300 -0.044 0.000 1.015 45 V CB -0.532 31.094 31.823 -0.328 0.000 0.642 45 V HN 0.392 nan 8.190 nan 0.000 0.446 46 R N 0.237 120.775 120.500 0.064 0.000 2.105 46 R HA -0.221 4.118 4.340 -0.001 0.000 0.239 46 R C 2.344 178.695 176.300 0.084 0.000 1.135 46 R CA 1.686 57.855 56.100 0.115 0.000 0.967 46 R CB -0.399 29.991 30.300 0.149 0.000 0.861 46 R HN 0.397 nan 8.270 nan 0.000 0.442 47 K N 1.329 121.774 120.400 0.074 0.000 2.097 47 K HA -0.130 4.189 4.320 -0.001 0.000 0.205 47 K C 1.413 177.953 176.600 -0.101 0.000 1.050 47 K CA 1.742 57.996 56.287 -0.055 0.000 0.938 47 K CB -0.145 32.348 32.500 -0.012 0.000 0.718 47 K HN -0.007 nan 8.250 nan 0.000 0.442 48 D N 0.389 120.898 120.400 0.182 0.000 2.144 48 D HA -0.118 4.521 4.640 -0.001 0.000 0.199 48 D C 1.854 178.436 176.300 0.469 0.000 0.984 48 D CA 1.201 55.462 54.000 0.433 0.000 0.834 48 D CB -0.009 41.098 40.800 0.512 0.000 0.955 48 D HN 0.251 nan 8.370 nan 0.000 0.465 49 L N 0.950 122.366 121.223 0.321 0.000 2.240 49 L HA -0.087 4.253 4.340 -0.001 0.000 0.211 49 L C 2.496 179.572 176.870 0.344 0.000 1.106 49 L CA 0.821 55.890 54.840 0.382 0.000 0.793 49 L CB -0.407 41.802 42.059 0.251 0.000 0.927 49 L HN 0.031 nan 8.230 nan 0.000 0.446 50 S N -0.792 114.973 115.700 0.108 0.000 2.419 50 S HA -0.216 4.254 4.470 -0.001 0.000 0.233 50 S C 1.850 176.408 174.600 -0.069 0.000 1.016 50 S CA 0.788 58.969 58.200 -0.031 0.000 0.974 50 S CB -0.768 62.342 63.200 -0.151 0.000 0.786 50 S HN 0.459 nan 8.310 nan 0.000 0.492 51 Y N 0.277 120.576 120.300 -0.001 0.000 2.569 51 Y HA 0.034 4.583 4.550 -0.001 0.000 0.293 51 Y C 1.290 176.826 175.900 -0.607 0.000 1.144 51 Y CA 0.914 58.818 58.100 -0.326 0.000 1.321 51 Y CB -0.258 37.900 38.460 -0.502 0.000 0.982 51 Y HN 0.346 nan 8.280 nan 0.000 0.558 52 F N -2.068 118.036 119.950 0.258 0.000 2.784 52 F HA 0.475 5.001 4.527 -0.001 0.000 0.316 52 F C 1.102 176.979 175.800 0.128 0.000 1.026 52 F CA 0.416 58.565 58.000 0.248 0.000 1.188 52 F CB 0.905 40.121 39.000 0.360 0.000 0.999 52 F HN -0.167 nan 8.300 nan 0.000 0.605 53 G N -0.469 108.374 108.800 0.072 0.000 2.317 53 G HA2 0.358 4.317 3.960 -0.001 0.000 0.293 53 G HA3 0.358 4.317 3.960 -0.001 0.000 0.293 53 G C -1.516 173.017 174.900 -0.612 0.000 1.287 53 G CA -0.779 44.066 45.100 -0.426 0.000 0.850 53 G HN -0.226 nan 8.290 nan 0.000 0.515 54 S N 0.355 115.673 115.700 -0.637 0.000 2.577 54 S HA 0.446 4.916 4.470 -0.001 0.000 0.294 54 S C -0.304 174.094 174.600 -0.337 0.000 1.161 54 S CA -0.426 57.574 58.200 -0.332 0.000 1.143 54 S CB 0.326 63.428 63.200 -0.162 0.000 0.991 54 S HN 0.489 nan 8.310 nan 0.000 0.475 55 Y N 1.074 121.477 120.300 0.172 0.000 2.481 55 Y HA 0.302 4.852 4.550 -0.001 0.000 0.258 55 Y C 1.857 177.871 175.900 0.190 0.000 1.103 55 Y CA -0.402 57.799 58.100 0.168 0.000 1.287 55 Y CB 0.064 38.626 38.460 0.170 0.000 1.108 55 Y HN 0.650 nan 8.280 nan 0.000 0.529 56 G N 0.137 109.109 108.800 0.285 0.000 2.504 56 G HA2 0.407 4.366 3.960 -0.001 0.000 0.257 56 G HA3 0.407 4.366 3.960 -0.001 0.000 0.257 56 G C -0.688 174.126 174.900 -0.143 0.000 1.451 56 G CA -0.280 44.740 45.100 -0.134 0.000 1.059 56 G HN 0.029 nan 8.290 nan 0.000 0.550 57 T N 0.601 115.002 114.554 -0.255 0.000 2.949 57 T HA 0.403 4.753 4.350 -0.001 0.000 0.300 57 T C -0.235 174.361 174.700 -0.174 0.000 0.988 57 T CA -0.530 61.482 62.100 -0.147 0.000 0.993 57 T CB 1.250 70.061 68.868 -0.096 0.000 0.984 57 T HN 0.564 nan 8.240 nan 0.000 0.442 58 R N 1.265 121.691 120.500 -0.124 0.000 2.643 58 R HA 0.489 4.828 4.340 -0.001 0.000 0.270 58 R C 1.481 177.729 176.300 -0.087 0.000 1.061 58 R CA 0.299 56.333 56.100 -0.110 0.000 1.107 58 R CB 0.019 30.274 30.300 -0.075 0.000 0.999 58 R HN 0.961 nan 8.270 nan 0.000 0.460 59 G N 0.554 109.305 108.800 -0.082 0.000 2.267 59 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.257 59 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.257 59 G C 0.575 175.436 174.900 -0.064 0.000 0.998 59 G CA 0.580 45.644 45.100 -0.060 0.000 0.620 59 G HN 0.447 nan 8.290 nan 0.000 0.529 60 V N -1.502 118.360 119.914 -0.087 0.000 3.050 60 V HA 0.808 4.927 4.120 -0.001 0.000 0.223 60 V C 1.675 177.705 176.094 -0.107 0.000 1.162 60 V CA 1.434 63.688 62.300 -0.077 0.000 1.247 60 V CB -0.236 31.549 31.823 -0.062 0.000 1.125 60 V HN 2.028 nan 8.190 nan 0.000 0.508 61 G N -1.125 107.564 108.800 -0.185 0.000 2.332 61 G HA2 0.216 4.175 3.960 -0.001 0.000 0.265 61 G HA3 0.216 4.175 3.960 -0.001 0.000 0.265 61 G C -2.114 172.579 174.900 -0.345 0.000 1.329 61 G CA -0.643 44.302 45.100 -0.258 0.000 0.949 61 G HN 0.198 nan 8.290 nan 0.000 0.476 62 Y N 0.673 120.953 120.300 -0.032 0.000 2.352 62 Y HA 0.590 5.140 4.550 -0.001 0.000 0.339 62 Y C 0.768 176.620 175.900 -0.081 0.000 0.992 62 Y CA -0.491 57.588 58.100 -0.035 0.000 1.100 62 Y CB 2.209 40.653 38.460 -0.027 0.000 1.192 62 Y HN 0.377 nan 8.280 nan 0.000 0.458 63 T N 3.651 118.227 114.554 0.038 0.000 2.752 63 T HA 0.075 4.424 4.350 -0.001 0.000 0.295 63 T C 1.420 176.045 174.700 -0.125 0.000 0.923 63 T CA -0.302 61.701 62.100 -0.162 0.000 1.112 63 T CB 0.779 69.540 68.868 -0.178 0.000 0.884 63 T HN 0.577 nan 8.240 nan 0.000 0.525 64 V N 6.946 126.754 119.914 -0.177 0.000 2.231 64 V HA -0.177 3.942 4.120 -0.001 0.000 0.250 64 V C -0.063 175.991 176.094 -0.067 0.000 1.058 64 V CA 1.780 64.024 62.300 -0.092 0.000 1.022 64 V CB -1.349 30.432 31.823 -0.070 0.000 0.640 64 V HN 0.762 nan 8.190 nan 0.000 0.445 65 P HA -0.066 nan 4.420 nan 0.000 0.222 65 P C 1.759 179.049 177.300 -0.017 0.000 1.147 65 P CA 1.205 64.295 63.100 -0.017 0.000 0.790 65 P CB 0.023 31.738 31.700 0.025 0.000 0.780 66 V N 0.252 120.152 119.914 -0.023 0.000 2.273 66 V HA -0.175 3.945 4.120 -0.001 0.000 0.242 66 V C 2.629 178.704 176.094 -0.033 0.000 1.035 66 V CA 1.312 63.611 62.300 -0.002 0.000 1.013 66 V CB -1.282 30.563 31.823 0.037 0.000 0.652 66 V HN 0.025 nan 8.190 nan 0.000 0.452 67 L N 0.749 121.956 121.223 -0.028 0.000 2.042 67 L HA -0.179 4.161 4.340 -0.001 0.000 0.210 67 L C 2.469 179.260 176.870 -0.132 0.000 1.076 67 L CA 2.121 56.900 54.840 -0.101 0.000 0.749 67 L CB -0.951 41.053 42.059 -0.091 0.000 0.893 67 L HN 0.298 nan 8.230 nan 0.000 0.432 68 K N -0.069 120.287 120.400 -0.074 0.000 2.020 68 K HA -0.297 4.022 4.320 -0.001 0.000 0.212 68 K C 2.396 178.963 176.600 -0.055 0.000 1.050 68 K CA 2.195 58.451 56.287 -0.051 0.000 0.929 68 K CB -0.363 32.123 32.500 -0.023 0.000 0.714 68 K HN 0.383 nan 8.250 nan 0.000 0.443 69 R N 0.411 120.883 120.500 -0.047 0.000 2.081 69 R HA -0.127 4.213 4.340 -0.001 0.000 0.235 69 R C 2.105 178.367 176.300 -0.063 0.000 1.131 69 R CA 1.715 57.797 56.100 -0.030 0.000 0.960 69 R CB -0.044 30.246 30.300 -0.015 0.000 0.856 69 R HN 0.256 nan 8.270 nan 0.000 0.436 70 E N 0.804 120.900 120.200 -0.173 0.000 2.077 70 E HA -0.194 4.155 4.350 -0.001 0.000 0.193 70 E C 2.139 178.573 176.600 -0.278 0.000 0.989 70 E CA 1.183 57.380 56.400 -0.338 0.000 0.800 70 E CB -0.225 28.967 29.700 -0.846 0.000 0.746 70 E HN 0.443 nan 8.360 nan 0.000 0.452 71 L N 0.306 121.386 121.223 -0.239 0.000 2.046 71 L HA -0.133 4.206 4.340 -0.001 0.000 0.208 71 L C 2.648 179.461 176.870 -0.095 0.000 1.077 71 L CA 1.071 55.808 54.840 -0.170 0.000 0.747 71 L CB -0.401 41.594 42.059 -0.107 0.000 0.896 71 L HN 0.041 nan 8.230 nan 0.000 0.432 72 R N -1.317 119.155 120.500 -0.047 0.000 2.127 72 R HA -0.175 4.164 4.340 -0.001 0.000 0.238 72 R C 2.347 178.639 176.300 -0.014 0.000 1.134 72 R CA 0.977 57.069 56.100 -0.015 0.000 0.975 72 R CB -0.415 29.886 30.300 0.002 0.000 0.865 72 R HN 0.440 nan 8.270 nan 0.000 0.447 73 H N 0.812 119.831 119.070 -0.084 0.000 2.299 73 H HA -0.032 4.524 4.556 -0.001 0.000 0.302 73 H C 2.138 177.426 175.328 -0.067 0.000 1.078 73 H CA 1.745 57.756 56.048 -0.062 0.000 1.323 73 H CB 0.092 29.820 29.762 -0.057 0.000 1.381 73 H HN 0.105 nan 8.280 nan 0.000 0.498 74 I N 0.602 121.168 120.570 -0.008 0.000 2.163 74 I HA -0.281 3.888 4.170 -0.001 0.000 0.243 74 I C 2.045 178.080 176.117 -0.137 0.000 1.085 74 I CA 0.751 61.961 61.300 -0.151 0.000 1.347 74 I CB -0.239 37.491 38.000 -0.450 0.000 1.044 74 I HN 0.177 nan 8.210 nan 0.000 0.408 75 L N 0.865 122.021 121.223 -0.111 0.000 2.551 75 L HA 0.043 4.382 4.340 -0.001 0.000 0.228 75 L C 1.623 178.517 176.870 0.040 0.000 1.153 75 L CA 1.075 55.888 54.840 -0.044 0.000 0.851 75 L CB -1.582 40.459 42.059 -0.029 0.000 0.959 75 L HN 0.485 nan 8.230 nan 0.000 0.451 76 G N -0.652 108.160 108.800 0.019 0.000 2.198 76 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.257 76 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.257 76 G C 0.892 175.882 174.900 0.150 0.000 1.042 76 G CA 0.514 45.669 45.100 0.092 0.000 0.791 76 G HN 0.413 nan 8.290 nan 0.000 0.502 77 L N 0.215 121.458 121.223 0.032 0.000 2.607 77 L HA 0.133 4.473 4.340 -0.001 0.000 0.228 77 L C 2.047 178.872 176.870 -0.076 0.000 1.123 77 L CA 0.596 55.437 54.840 0.002 0.000 0.890 77 L CB -0.129 41.949 42.059 0.032 0.000 1.103 77 L HN 0.449 nan 8.230 nan 0.000 0.468 78 N N 1.359 119.986 118.700 -0.123 0.000 2.421 78 N HA -0.070 4.669 4.740 -0.001 0.000 0.201 78 N C 0.437 175.833 175.510 -0.189 0.000 1.198 78 N CA -0.050 52.916 53.050 -0.141 0.000 0.838 78 N CB -0.008 38.371 38.487 -0.179 0.000 1.011 78 N HN 0.473 nan 8.380 nan 0.000 0.463 79 R N -1.226 119.124 120.500 -0.250 0.000 2.987 79 R HA 0.558 4.898 4.340 -0.001 0.000 0.248 79 R C -1.227 174.852 176.300 -0.368 0.000 1.264 79 R CA -1.004 54.886 56.100 -0.351 0.000 1.026 79 R CB 0.761 30.733 30.300 -0.548 0.000 1.286 79 R HN -0.108 nan 8.270 nan 0.000 0.483 80 K N 0.848 121.008 120.400 -0.400 0.000 2.521 80 K HA 0.253 4.573 4.320 -0.001 0.000 0.248 80 K C -1.756 174.650 176.600 -0.323 0.000 0.978 80 K CA -0.442 55.669 56.287 -0.293 0.000 0.947 80 K CB 0.460 32.853 32.500 -0.178 0.000 1.165 80 K HN 0.471 nan 8.250 nan 0.000 0.445 81 W N 2.085 123.226 121.300 -0.264 0.000 2.184 81 W HA 0.398 5.058 4.660 -0.000 0.000 0.338 81 W C 1.090 177.559 176.519 -0.083 0.000 1.257 81 W CA -0.200 57.049 57.345 -0.160 0.000 1.243 81 W CB 1.133 30.504 29.460 -0.148 0.000 1.122 81 W HN 0.726 nan 8.180 nan 0.000 0.585 82 G N 3.387 112.315 108.800 0.214 0.000 2.335 82 G HA2 0.554 4.513 3.960 -0.001 0.000 0.314 82 G HA3 0.554 4.513 3.960 -0.001 0.000 0.314 82 G C -1.433 173.510 174.900 0.071 0.000 1.129 82 G CA -0.565 44.585 45.100 0.083 0.000 0.912 82 G HN 0.247 nan 8.290 nan 0.000 0.443 83 L N 1.790 122.989 121.223 -0.039 0.000 2.330 83 L HA 0.758 5.097 4.340 -0.001 0.000 0.271 83 L C 0.300 177.000 176.870 -0.284 0.000 1.013 83 L CA -1.070 53.693 54.840 -0.130 0.000 0.816 83 L CB 1.462 43.404 42.059 -0.196 0.000 1.287 83 L HN 0.760 nan 8.230 nan 0.000 0.435 84 C N 2.492 121.612 119.300 -0.301 0.000 2.783 84 C HA 0.696 5.155 4.460 -0.001 0.000 0.312 84 C C -0.534 174.224 174.990 -0.386 0.000 1.182 84 C CA -1.018 57.708 59.018 -0.485 0.000 1.432 84 C CB 0.857 28.303 27.740 -0.489 0.000 1.933 84 C HN 0.617 nan 8.230 nan 0.000 0.473 85 I N 3.432 123.729 120.570 -0.455 0.000 2.330 85 I HA 0.406 4.576 4.170 -0.001 0.000 0.289 85 I C -0.417 175.628 176.117 -0.121 0.000 1.001 85 I CA -0.474 60.708 61.300 -0.197 0.000 1.193 85 I CB 1.687 39.656 38.000 -0.053 0.000 1.345 85 I HN 0.551 nan 8.210 nan 0.000 0.461 86 V N 6.328 126.219 119.914 -0.038 0.000 2.318 86 V HA 0.809 4.928 4.120 -0.001 0.000 0.271 86 V C 0.591 176.717 176.094 0.054 0.000 1.030 86 V CA -0.042 62.292 62.300 0.057 0.000 0.844 86 V CB 0.397 32.277 31.823 0.096 0.000 1.015 86 V HN 1.101 nan 8.190 nan 0.000 0.460 90 D N -1.024 119.360 120.400 -0.028 0.000 2.242 90 D HA -0.179 4.460 4.640 -0.001 0.000 0.190 90 D C 2.409 178.673 176.300 -0.060 0.000 1.012 90 D CA 1.919 55.897 54.000 -0.036 0.000 0.875 90 D CB 0.221 41.004 40.800 -0.027 0.000 0.922 90 D HN 0.188 nan 8.370 nan 0.000 0.448 91 L N 0.218 121.390 121.223 -0.085 0.000 2.068 91 L HA 0.078 4.417 4.340 -0.001 0.000 0.204 91 L C 2.430 179.202 176.870 -0.163 0.000 1.076 91 L CA 2.093 56.844 54.840 -0.149 0.000 0.753 91 L CB -0.870 41.063 42.059 -0.209 0.000 0.910 91 L HN 0.057 nan 8.230 nan 0.000 0.439 92 G N -1.812 106.906 108.800 -0.137 0.000 2.442 92 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.219 92 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.219 92 G C 1.743 176.640 174.900 -0.005 0.000 1.141 92 G CA 1.006 46.058 45.100 -0.080 0.000 0.763 92 G HN 0.443 nan 8.290 nan 0.000 0.554 93 S N 0.306 115.995 115.700 -0.019 0.000 2.406 93 S HA 0.177 4.647 4.470 -0.001 0.000 0.228 93 S C 2.678 177.280 174.600 0.004 0.000 1.020 93 S CA 1.342 59.536 58.200 -0.011 0.000 0.965 93 S CB -0.319 62.864 63.200 -0.029 0.000 0.798 93 S HN 0.526 nan 8.310 nan 0.000 0.488 94 A N 1.533 124.344 122.820 -0.016 0.000 1.873 94 A HA 0.092 4.411 4.320 -0.001 0.000 0.215 94 A C 2.131 179.741 177.584 0.044 0.000 1.186 94 A CA 1.192 53.225 52.037 -0.006 0.000 0.616 94 A CB -0.770 18.196 19.000 -0.055 0.000 0.823 94 A HN 0.546 nan 8.150 nan 0.000 0.442 95 L N -0.591 120.649 121.223 0.027 0.000 1.989 95 L HA -0.240 4.099 4.340 -0.001 0.000 0.211 95 L C 3.118 180.174 176.870 0.309 0.000 1.071 95 L CA 1.233 56.150 54.840 0.129 0.000 0.749 95 L CB -0.670 41.428 42.059 0.065 0.000 0.890 95 L HN 0.434 nan 8.230 nan 0.000 0.431 96 A N -0.653 122.322 122.820 0.258 0.000 1.997 96 A HA -0.264 4.056 4.320 -0.001 0.000 0.221 96 A C 1.828 179.563 177.584 0.252 0.000 1.172 96 A CA 2.170 54.400 52.037 0.322 0.000 0.645 96 A CB -0.508 18.586 19.000 0.156 0.000 0.813 96 A HN 0.463 nan 8.150 nan 0.000 0.454 97 D N -2.497 118.012 120.400 0.181 0.000 2.339 97 D HA 0.066 4.705 4.640 -0.001 0.000 0.217 97 D C -0.405 176.000 176.300 0.175 0.000 1.050 97 D CA -0.117 53.967 54.000 0.139 0.000 0.856 97 D CB 0.008 40.852 40.800 0.072 0.000 0.922 97 D HN 0.472 nan 8.370 nan 0.000 0.518 98 Y N 3.408 123.762 120.300 0.089 0.000 2.465 98 Y HA 0.092 4.642 4.550 -0.000 0.000 0.331 98 Y C -1.444 174.481 175.900 0.041 0.000 1.102 98 Y CA -1.896 56.192 58.100 -0.019 0.000 1.358 98 Y CB 1.052 39.383 38.460 -0.215 0.000 1.213 98 Y HN -0.072 nan 8.280 nan 0.000 0.525 99 P HA 0.144 nan 4.420 nan 0.000 0.261 99 P C 0.635 177.607 177.300 -0.547 0.000 1.268 99 P CA 0.599 63.481 63.100 -0.364 0.000 0.833 99 P CB 0.509 32.079 31.700 -0.216 0.000 1.231 100 G N -1.002 107.014 108.800 -1.307 0.000 3.518 100 G HA2 0.058 4.017 3.960 -0.001 0.000 0.273 100 G HA3 0.058 4.017 3.960 -0.001 0.000 0.273 100 G C 0.621 175.319 174.900 -0.336 0.000 1.199 100 G CA -0.301 44.322 45.100 -0.795 0.000 0.899 100 G HN 0.073 nan 8.290 nan 0.000 0.533 101 F N 1.199 121.084 119.950 -0.110 0.000 2.206 101 F HA 0.217 4.743 4.527 -0.002 0.000 0.298 101 F C 2.035 177.940 175.800 0.175 0.000 1.090 101 F CA 1.261 59.342 58.000 0.135 0.000 1.323 101 F CB 0.234 39.330 39.000 0.160 0.000 1.028 101 F HN 0.411 nan 8.300 nan 0.000 0.492 102 G N 0.486 109.447 108.800 0.268 0.000 2.796 102 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.571 102 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.571 102 G C 0.659 175.668 174.900 0.181 0.000 1.370 102 G CA 0.000 45.214 45.100 0.190 0.000 0.856 102 G HN 0.417 nan 8.290 nan 0.000 0.538 103 E N -0.630 119.632 120.200 0.104 0.000 2.085 103 E HA -0.135 4.214 4.350 -0.001 0.000 0.194 103 E C 2.388 178.996 176.600 0.014 0.000 0.994 103 E CA 1.851 58.281 56.400 0.050 0.000 0.801 103 E CB -0.401 29.309 29.700 0.018 0.000 0.743 103 E HN 0.433 nan 8.360 nan 0.000 0.453 104 S N 0.114 115.812 115.700 -0.004 0.000 2.442 104 S HA -0.035 4.434 4.470 -0.001 0.000 0.236 104 S C 0.115 174.460 174.600 -0.426 0.000 1.007 104 S CA 0.841 58.908 58.200 -0.221 0.000 0.965 104 S CB -0.221 62.802 63.200 -0.294 0.000 0.773 104 S HN 0.186 nan 8.310 nan 0.000 0.504 105 F N 0.831 120.875 119.950 0.156 0.000 2.518 105 F HA 0.499 5.026 4.527 -0.000 0.000 0.323 105 F C -0.046 175.710 175.800 -0.075 0.000 1.129 105 F CA -0.887 57.162 58.000 0.083 0.000 0.920 105 F CB 1.554 40.617 39.000 0.105 0.000 1.160 105 F HN -0.112 nan 8.300 nan 0.000 0.440 106 E N 4.068 124.290 120.200 0.036 0.000 2.199 106 E HA 0.479 4.829 4.350 -0.001 0.000 0.265 106 E C -1.427 175.069 176.600 -0.173 0.000 0.882 106 E CA -0.730 55.626 56.400 -0.072 0.000 0.759 106 E CB 1.463 31.141 29.700 -0.036 0.000 1.148 106 E HN 0.640 nan 8.360 nan 0.000 0.412 107 L N 5.221 126.295 121.223 -0.248 0.000 2.361 107 L HA 0.293 4.633 4.340 -0.001 0.000 0.278 107 L C 1.230 177.920 176.870 -0.302 0.000 1.113 107 L CA 0.245 54.871 54.840 -0.356 0.000 0.849 107 L CB 0.479 42.340 42.059 -0.331 0.000 1.155 107 L HN 0.627 nan 8.230 nan 0.000 0.452 108 R N 1.787 122.061 120.500 -0.376 0.000 2.507 108 R HA 0.223 4.562 4.340 -0.001 0.000 0.230 108 R C 0.607 176.686 176.300 -0.368 0.000 0.897 108 R CA -0.056 55.891 56.100 -0.255 0.000 1.006 108 R CB 0.963 31.180 30.300 -0.139 0.000 1.341 108 R HN 0.714 nan 8.270 nan 0.000 0.604 109 G N 0.093 108.502 108.800 -0.652 0.000 2.441 109 G HA2 0.654 4.614 3.960 -0.001 0.000 0.334 109 G HA3 0.654 4.614 3.960 -0.001 0.000 0.334 109 G C -1.072 173.087 174.900 -1.234 0.000 1.161 109 G CA -0.270 44.311 45.100 -0.864 0.000 0.935 109 G HN 0.002 nan 8.290 nan 0.000 0.488 110 F N -0.277 119.209 119.950 -0.773 0.000 2.639 110 F HA 0.510 5.036 4.527 -0.002 0.000 0.320 110 F C -0.627 175.126 175.800 -0.078 0.000 1.128 110 F CA -0.647 57.153 58.000 -0.332 0.000 1.037 110 F CB 2.109 41.070 39.000 -0.066 0.000 1.288 110 F HN 0.409 nan 8.300 nan 0.000 0.463 111 F N 1.202 121.250 119.950 0.165 0.000 2.711 111 F HA 0.576 5.101 4.527 -0.002 0.000 0.313 111 F C -0.839 174.975 175.800 0.023 0.000 1.141 111 F CA -0.984 57.058 58.000 0.071 0.000 0.941 111 F CB 2.645 41.664 39.000 0.032 0.000 1.349 111 F HN 0.407 nan 8.300 nan 0.000 0.464 112 D N -0.683 119.816 120.400 0.165 0.000 2.995 112 D HA 0.105 4.744 4.640 -0.001 0.000 0.303 112 D C -0.916 175.264 176.300 -0.200 0.000 1.226 112 D CA -0.102 53.904 54.000 0.010 0.000 0.727 112 D CB 1.683 42.506 40.800 0.038 0.000 1.263 112 D HN 0.407 nan 8.370 nan 0.000 0.442 113 V N -1.630 118.147 119.914 -0.228 0.000 3.604 113 V HA 0.341 4.460 4.120 -0.001 0.000 0.277 113 V C 0.441 176.462 176.094 -0.121 0.000 1.399 113 V CA 0.281 62.345 62.300 -0.393 0.000 1.034 113 V CB 0.420 32.068 31.823 -0.291 0.000 0.824 113 V HN 0.427 nan 8.190 nan 0.000 0.439 114 D N 2.567 122.933 120.400 -0.056 0.000 2.346 114 D HA 0.209 4.848 4.640 -0.001 0.000 0.260 114 D C -1.391 174.917 176.300 0.013 0.000 1.252 114 D CA -1.884 52.111 54.000 -0.008 0.000 0.895 114 D CB 1.809 42.607 40.800 -0.003 0.000 1.097 114 D HN 0.137 nan 8.370 nan 0.000 0.489 115 P HA -0.164 nan 4.420 nan 0.000 0.217 115 P C 0.758 178.074 177.300 0.027 0.000 1.148 115 P CA 1.010 64.135 63.100 0.042 0.000 0.834 115 P CB 0.280 32.004 31.700 0.040 0.000 0.783 116 E N -0.955 119.256 120.200 0.018 0.000 2.516 116 E HA -0.062 4.287 4.350 -0.001 0.000 0.199 116 E C 1.418 178.023 176.600 0.009 0.000 1.069 116 E CA 0.787 57.194 56.400 0.012 0.000 0.876 116 E CB 0.005 29.710 29.700 0.008 0.000 0.843 116 E HN 0.431 nan 8.360 nan 0.000 0.530 117 K N -0.238 120.169 120.400 0.011 0.000 2.380 117 K HA 0.134 4.454 4.320 -0.001 0.000 0.200 117 K C 0.559 177.170 176.600 0.019 0.000 1.201 117 K CA -0.032 56.260 56.287 0.009 0.000 0.916 117 K CB 0.791 33.295 32.500 0.007 0.000 1.187 117 K HN -0.167 nan 8.250 nan 0.000 0.498 118 V N 2.030 121.963 119.914 0.031 0.000 2.555 118 V HA -0.040 4.079 4.120 -0.001 0.000 0.299 118 V C 1.186 177.307 176.094 0.045 0.000 1.012 118 V CA 1.794 64.124 62.300 0.051 0.000 1.180 118 V CB -0.004 31.860 31.823 0.069 0.000 0.887 118 V HN 0.834 nan 8.190 nan 0.000 0.476 119 G N 4.207 113.035 108.800 0.047 0.000 2.184 119 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.206 119 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.206 119 G C 0.319 175.227 174.900 0.013 0.000 0.995 119 G CA 0.053 45.173 45.100 0.033 0.000 0.651 119 G HN 0.689 nan 8.290 nan 0.000 0.511 120 R N 1.842 122.342 120.500 0.001 0.000 2.298 120 R HA 0.441 4.781 4.340 -0.001 0.000 0.310 120 R C -2.231 174.038 176.300 -0.051 0.000 1.068 120 R CA -1.608 54.477 56.100 -0.025 0.000 0.957 120 R CB 0.817 31.097 30.300 -0.034 0.000 1.003 120 R HN 0.072 nan 8.270 nan 0.000 0.454 121 P HA 0.010 nan 4.420 nan 0.000 0.273 121 P C -0.025 177.198 177.300 -0.129 0.000 1.428 121 P CA -0.122 62.936 63.100 -0.071 0.000 0.995 121 P CB 0.667 32.344 31.700 -0.038 0.000 1.286 122 V N 1.883 121.651 119.914 -0.243 0.000 3.403 122 V HA 0.462 4.581 4.120 -0.001 0.000 0.305 122 V C 0.931 176.854 176.094 -0.285 0.000 1.060 122 V CA -1.307 60.782 62.300 -0.352 0.000 1.053 122 V CB -0.049 31.342 31.823 -0.720 0.000 1.198 122 V HN 0.305 nan 8.190 nan 0.000 0.447 123 R N 1.733 122.094 120.500 -0.232 0.000 2.526 123 R HA 0.225 4.564 4.340 -0.001 0.000 0.319 123 R C 0.971 177.261 176.300 -0.018 0.000 0.888 123 R CA 1.156 57.209 56.100 -0.078 0.000 1.127 123 R CB -1.144 29.158 30.300 0.004 0.000 0.888 123 R HN 2.197 nan 8.270 nan 0.000 0.410 124 G N 2.690 111.500 108.800 0.017 0.000 2.369 124 G HA2 0.016 3.975 3.960 -0.001 0.000 0.286 124 G HA3 0.016 3.975 3.960 -0.001 0.000 0.286 124 G C 0.404 175.374 174.900 0.117 0.000 0.938 124 G CA 0.716 45.854 45.100 0.064 0.000 1.271 124 G HN 1.200 nan 8.290 nan 0.000 0.488 125 G N -2.444 106.388 108.800 0.054 0.000 2.351 125 G HA2 0.679 4.638 3.960 -0.001 0.000 0.279 125 G HA3 0.679 4.638 3.960 -0.001 0.000 0.279 125 G C -0.732 174.173 174.900 0.009 0.000 1.297 125 G CA 0.448 45.615 45.100 0.112 0.000 0.886 125 G HN 2.202 nan 8.290 nan 0.000 0.493 126 V N -0.419 119.544 119.914 0.081 0.000 2.924 126 V HA 0.678 4.798 4.120 -0.001 0.000 0.300 126 V C -0.208 175.965 176.094 0.131 0.000 1.227 126 V CA -1.078 61.245 62.300 0.038 0.000 0.954 126 V CB 1.277 33.140 31.823 0.067 0.000 1.055 126 V HN 1.087 nan 8.190 nan 0.000 0.429 127 I N 3.634 124.246 120.570 0.071 0.000 2.993 127 I HA 0.456 4.625 4.170 -0.001 0.000 0.286 127 I C 0.426 176.668 176.117 0.209 0.000 1.215 127 I CA 0.100 61.505 61.300 0.176 0.000 1.393 127 I CB 0.352 38.407 38.000 0.091 0.000 1.371 127 I HN 0.790 nan 8.210 nan 0.000 0.602 128 E N 1.041 121.409 120.200 0.279 0.000 2.423 128 E HA 0.254 4.603 4.350 -0.001 0.000 0.280 128 E C -1.065 175.562 176.600 0.045 0.000 1.030 128 E CA -0.852 55.640 56.400 0.154 0.000 0.812 128 E CB 1.780 31.564 29.700 0.140 0.000 1.313 128 E HN 0.506 nan 8.360 nan 0.000 0.456 129 H N 1.226 120.237 119.070 -0.098 0.000 2.771 129 H HA 0.039 4.595 4.556 -0.001 0.000 0.364 129 H C 0.990 176.131 175.328 -0.312 0.000 1.133 129 H CA 0.550 56.521 56.048 -0.129 0.000 1.423 129 H CB 1.564 31.273 29.762 -0.088 0.000 1.425 129 H HN 0.434 nan 8.280 nan 0.000 0.606 130 V N 2.202 121.970 119.914 -0.242 0.000 3.592 130 V HA -0.049 4.071 4.120 -0.001 0.000 0.272 130 V C 0.778 176.865 176.094 -0.012 0.000 1.228 130 V CA 1.219 63.402 62.300 -0.195 0.000 1.173 130 V CB -0.240 31.528 31.823 -0.092 0.000 0.873 130 V HN 0.553 nan 8.190 nan 0.000 0.476 131 D N 0.824 121.349 120.400 0.209 0.000 2.249 131 D HA 0.055 4.695 4.640 -0.001 0.000 0.205 131 D C 1.427 177.689 176.300 -0.063 0.000 0.962 131 D CA 0.928 54.958 54.000 0.050 0.000 0.860 131 D CB 0.027 40.778 40.800 -0.081 0.000 0.955 131 D HN 0.525 nan 8.370 nan 0.000 0.505 132 L N 0.711 121.846 121.223 -0.147 0.000 2.660 132 L HA 0.107 4.446 4.340 -0.001 0.000 0.238 132 L C 1.938 178.712 176.870 -0.160 0.000 1.161 132 L CA 0.283 55.029 54.840 -0.156 0.000 0.937 132 L CB -0.655 41.294 42.059 -0.183 0.000 1.122 132 L HN 0.010 nan 8.230 nan 0.000 0.435 133 L N 0.292 121.426 121.223 -0.147 0.000 2.017 133 L HA -0.132 4.207 4.340 -0.001 0.000 0.208 133 L C -0.018 176.872 176.870 0.033 0.000 1.073 133 L CA 1.462 56.289 54.840 -0.021 0.000 0.745 133 L CB -1.335 40.740 42.059 0.026 0.000 0.894 133 L HN 0.279 nan 8.230 nan 0.000 0.432 134 P HA -0.185 nan 4.420 nan 0.000 0.218 134 P C 0.670 177.984 177.300 0.023 0.000 1.148 134 P CA 1.289 64.401 63.100 0.021 0.000 0.822 134 P CB 0.050 31.755 31.700 0.009 0.000 0.784 135 Q N -1.813 117.995 119.800 0.015 0.000 2.201 135 Q HA 0.197 4.537 4.340 -0.001 0.000 0.217 135 Q C 1.358 177.384 176.000 0.044 0.000 0.860 135 Q CA 0.084 55.899 55.803 0.021 0.000 0.984 135 Q CB 0.397 29.139 28.738 0.006 0.000 1.095 135 Q HN 0.051 nan 8.270 nan 0.000 0.477 136 R N -1.355 119.189 120.500 0.073 0.000 2.551 136 R HA 0.194 4.533 4.340 -0.001 0.000 0.202 136 R C 1.535 177.907 176.300 0.119 0.000 0.861 136 R CA 0.334 56.508 56.100 0.123 0.000 1.018 136 R CB 0.053 30.491 30.300 0.231 0.000 1.435 136 R HN 0.091 nan 8.270 nan 0.000 0.659 137 V N 2.348 122.332 119.914 0.116 0.000 2.270 137 V HA -0.046 4.073 4.120 -0.001 0.000 0.245 137 V C -1.575 174.556 176.094 0.061 0.000 1.043 137 V CA 1.182 63.538 62.300 0.093 0.000 1.014 137 V CB -1.042 30.838 31.823 0.096 0.000 0.645 137 V HN 0.115 nan 8.190 nan 0.000 0.447 138 P HA 0.082 nan 4.420 nan 0.000 0.258 138 P C 0.805 178.122 177.300 0.030 0.000 1.172 138 P CA 2.014 65.137 63.100 0.038 0.000 0.762 138 P CB -0.123 31.596 31.700 0.032 0.000 0.764 139 G N 3.691 112.505 108.800 0.024 0.000 2.180 139 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.263 139 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.263 139 G C 0.748 175.653 174.900 0.007 0.000 0.989 139 G CA 0.744 45.850 45.100 0.010 0.000 0.692 139 G HN 0.620 nan 8.290 nan 0.000 0.526 140 R N -1.411 119.100 120.500 0.018 0.000 2.676 140 R HA 0.414 4.753 4.340 -0.001 0.000 0.241 140 R C 0.525 176.832 176.300 0.012 0.000 0.964 140 R CA 0.066 56.172 56.100 0.009 0.000 1.054 140 R CB 0.770 31.077 30.300 0.012 0.000 1.603 140 R HN 0.390 nan 8.270 nan 0.000 0.577 141 I N 1.260 121.848 120.570 0.030 0.000 2.447 141 I HA 0.287 4.457 4.170 -0.001 0.000 0.287 141 I C -0.138 176.023 176.117 0.074 0.000 1.023 141 I CA -0.492 60.827 61.300 0.032 0.000 1.083 141 I CB 2.357 40.361 38.000 0.006 0.000 1.245 141 I HN 0.004 nan 8.210 nan 0.000 0.434 142 E N 4.737 125.016 120.200 0.131 0.000 2.290 142 E HA 0.348 4.697 4.350 -0.001 0.000 0.199 142 E C -0.063 176.611 176.600 0.124 0.000 0.912 142 E CA 0.541 57.055 56.400 0.190 0.000 0.924 142 E CB 0.793 30.747 29.700 0.422 0.000 0.901 142 E HN 0.454 nan 8.360 nan 0.000 0.487 143 I N 0.925 121.552 120.570 0.095 0.000 2.433 143 I HA 0.548 4.718 4.170 -0.001 0.000 0.292 143 I C -0.836 175.270 176.117 -0.018 0.000 1.001 143 I CA -1.160 60.148 61.300 0.013 0.000 1.119 143 I CB 1.914 39.901 38.000 -0.022 0.000 1.289 143 I HN -0.062 nan 8.210 nan 0.000 0.438 144 A N 6.586 129.394 122.820 -0.020 0.000 2.331 144 A HA 0.733 5.053 4.320 -0.001 0.000 0.320 144 A C -0.988 176.601 177.584 0.008 0.000 1.138 144 A CA -0.529 51.493 52.037 -0.026 0.000 0.790 144 A CB 1.052 20.049 19.000 -0.005 0.000 1.206 144 A HN 0.535 nan 8.150 nan 0.000 0.470 145 L N 2.825 124.054 121.223 0.010 0.000 2.312 145 L HA 0.256 4.595 4.340 -0.001 0.000 0.287 145 L C -0.205 176.731 176.870 0.110 0.000 1.091 145 L CA -0.073 54.832 54.840 0.109 0.000 0.846 145 L CB 0.412 42.510 42.059 0.064 0.000 1.219 145 L HN 0.634 nan 8.230 nan 0.000 0.439 146 L N 4.567 125.903 121.223 0.189 0.000 2.295 146 L HA 0.376 4.715 4.340 -0.001 0.000 0.288 146 L C 0.494 177.487 176.870 0.205 0.000 1.079 146 L CA 0.361 55.293 54.840 0.154 0.000 0.830 146 L CB 0.471 42.602 42.059 0.121 0.000 1.200 146 L HN 0.712 nan 8.230 nan 0.000 0.438 147 T N 2.711 117.307 114.554 0.070 0.000 3.466 147 T HA 0.560 4.909 4.350 -0.001 0.000 0.297 147 T C -0.279 174.433 174.700 0.019 0.000 1.640 147 T CA -0.398 61.705 62.100 0.005 0.000 1.631 147 T CB -0.183 68.583 68.868 -0.171 0.000 0.928 147 T HN 0.347 nan 8.240 nan 0.000 0.688 148 V N -1.888 118.057 119.914 0.052 0.000 3.113 148 V HA 0.856 4.975 4.120 -0.001 0.000 0.316 148 V C -2.906 173.212 176.094 0.041 0.000 1.125 148 V CA -3.250 59.072 62.300 0.036 0.000 1.026 148 V CB 0.953 32.796 31.823 0.034 0.000 1.080 148 V HN 0.182 nan 8.190 nan 0.000 0.444 149 P HA 0.165 nan 4.420 nan 0.000 0.265 149 P C 0.834 178.149 177.300 0.024 0.000 1.187 149 P CA -0.095 63.021 63.100 0.027 0.000 0.766 149 P CB 0.363 32.074 31.700 0.019 0.000 0.820 150 R N 3.385 123.897 120.500 0.020 0.000 2.244 150 R HA -0.229 4.111 4.340 -0.001 0.000 0.252 150 R C 1.367 177.671 176.300 0.008 0.000 1.177 150 R CA 1.916 58.022 56.100 0.010 0.000 1.004 150 R CB -0.079 30.220 30.300 -0.002 0.000 0.873 150 R HN 0.625 nan 8.270 nan 0.000 0.469 151 E N -1.375 118.831 120.200 0.009 0.000 2.340 151 E HA -0.009 4.340 4.350 -0.001 0.000 0.194 151 E C 1.316 177.923 176.600 0.010 0.000 0.996 151 E CA 0.847 57.251 56.400 0.007 0.000 0.869 151 E CB -0.010 29.694 29.700 0.006 0.000 0.835 151 E HN 0.289 nan 8.360 nan 0.000 0.493 152 A N 1.377 124.206 122.820 0.014 0.000 2.195 152 A HA 0.475 4.794 4.320 -0.001 0.000 0.210 152 A C 2.290 179.887 177.584 0.021 0.000 1.165 152 A CA 0.774 52.821 52.037 0.016 0.000 0.806 152 A CB -0.196 18.813 19.000 0.016 0.000 0.847 152 A HN 0.299 nan 8.150 nan 0.000 0.482 153 A N 0.111 122.944 122.820 0.023 0.000 1.859 153 A HA -0.307 4.013 4.320 -0.001 0.000 0.218 153 A C 2.121 179.719 177.584 0.023 0.000 1.209 153 A CA 2.288 54.342 52.037 0.028 0.000 0.639 153 A CB -0.692 18.323 19.000 0.026 0.000 0.835 153 A HN 0.501 nan 8.150 nan 0.000 0.450 154 Q N -0.033 119.777 119.800 0.015 0.000 2.181 154 Q HA -0.180 4.159 4.340 -0.001 0.000 0.205 154 Q C 1.965 177.974 176.000 0.016 0.000 0.980 154 Q CA 2.385 58.195 55.803 0.012 0.000 0.862 154 Q CB -0.303 28.439 28.738 0.007 0.000 0.905 154 Q HN 0.728 nan 8.270 nan 0.000 0.429 155 K N -0.942 119.469 120.400 0.018 0.000 2.007 155 K HA -0.061 4.258 4.320 -0.001 0.000 0.206 155 K C 1.918 178.533 176.600 0.026 0.000 1.047 155 K CA 1.163 57.462 56.287 0.020 0.000 0.937 155 K CB -0.373 32.139 32.500 0.019 0.000 0.718 155 K HN 0.215 nan 8.250 nan 0.000 0.438 156 A N 1.123 123.961 122.820 0.030 0.000 1.978 156 A HA -0.141 4.179 4.320 -0.001 0.000 0.220 156 A C 2.288 179.897 177.584 0.042 0.000 1.170 156 A CA 1.942 54.003 52.037 0.039 0.000 0.636 156 A CB -0.776 18.251 19.000 0.044 0.000 0.810 156 A HN 0.532 nan 8.150 nan 0.000 0.448 157 A N 0.213 123.053 122.820 0.034 0.000 1.858 157 A HA -0.182 4.137 4.320 -0.001 0.000 0.216 157 A C 1.814 179.415 177.584 0.029 0.000 1.190 157 A CA 1.767 53.822 52.037 0.030 0.000 0.617 157 A CB -0.623 18.390 19.000 0.021 0.000 0.827 157 A HN 0.480 nan 8.150 nan 0.000 0.443 158 D N -0.028 120.387 120.400 0.025 0.000 2.106 158 D HA -0.165 4.474 4.640 -0.001 0.000 0.191 158 D C 1.840 178.157 176.300 0.029 0.000 0.997 158 D CA 1.253 55.267 54.000 0.023 0.000 0.834 158 D CB -0.519 40.293 40.800 0.020 0.000 0.956 158 D HN 0.219 nan 8.370 nan 0.000 0.448 159 L N 0.678 121.922 121.223 0.034 0.000 2.051 159 L HA -0.175 4.164 4.340 -0.001 0.000 0.214 159 L C 2.595 179.494 176.870 0.049 0.000 1.076 159 L CA 1.197 56.061 54.840 0.040 0.000 0.758 159 L CB -1.019 41.067 42.059 0.045 0.000 0.890 159 L HN 0.105 nan 8.230 nan 0.000 0.433 160 L N -1.907 119.349 121.223 0.055 0.000 2.093 160 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 160 L C 2.335 179.235 176.870 0.050 0.000 1.085 160 L CA 0.541 55.420 54.840 0.064 0.000 0.755 160 L CB -0.321 41.775 42.059 0.062 0.000 0.904 160 L HN 0.077 nan 8.230 nan 0.000 0.435 161 V N -0.271 119.666 119.914 0.038 0.000 2.427 161 V HA -0.229 3.890 4.120 -0.001 0.000 0.248 161 V C 2.633 178.746 176.094 0.031 0.000 1.051 161 V CA 1.622 63.941 62.300 0.032 0.000 1.048 161 V CB -0.872 30.966 31.823 0.024 0.000 0.666 161 V HN 0.467 nan 8.190 nan 0.000 0.456 162 A N 0.103 122.942 122.820 0.031 0.000 1.968 162 A HA 0.097 4.416 4.320 -0.001 0.000 0.217 162 A C 2.206 179.809 177.584 0.031 0.000 1.169 162 A CA 1.441 53.494 52.037 0.027 0.000 0.638 162 A CB -0.484 18.530 19.000 0.024 0.000 0.812 162 A HN 0.566 nan 8.150 nan 0.000 0.446 163 A N -1.335 121.510 122.820 0.041 0.000 2.252 163 A HA 0.417 4.736 4.320 -0.001 0.000 0.207 163 A C 1.550 179.164 177.584 0.049 0.000 1.194 163 A CA 1.026 53.091 52.037 0.047 0.000 0.809 163 A CB -1.096 17.943 19.000 0.065 0.000 0.814 163 A HN 1.869 nan 8.150 nan 0.000 0.482 164 G N -0.958 107.868 108.800 0.044 0.000 2.204 164 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.244 164 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.244 164 G C 0.006 174.937 174.900 0.051 0.000 1.062 164 G CA 0.202 45.328 45.100 0.044 0.000 0.798 164 G HN 0.597 nan 8.290 nan 0.000 0.496 165 I N -0.429 120.172 120.570 0.051 0.000 2.662 165 I HA 0.520 4.690 4.170 -0.001 0.000 0.291 165 I C 1.333 177.480 176.117 0.050 0.000 1.046 165 I CA -0.388 60.944 61.300 0.053 0.000 1.361 165 I CB 0.742 38.771 38.000 0.047 0.000 1.429 165 I HN 0.146 nan 8.210 nan 0.000 0.558 166 K N 3.867 124.303 120.400 0.060 0.000 2.370 166 K HA 0.369 4.688 4.320 -0.001 0.000 0.194 166 K C 0.323 176.938 176.600 0.026 0.000 1.070 166 K CA 0.177 56.500 56.287 0.060 0.000 0.998 166 K CB 0.731 33.297 32.500 0.110 0.000 0.911 166 K HN 0.715 nan 8.250 nan 0.000 0.533 167 G N 1.342 110.146 108.800 0.007 0.000 2.753 167 G HA2 0.574 4.533 3.960 -0.001 0.000 0.297 167 G HA3 0.574 4.533 3.960 -0.001 0.000 0.297 167 G C -1.402 173.479 174.900 -0.032 0.000 1.430 167 G CA -0.599 44.480 45.100 -0.035 0.000 1.040 167 G HN -0.017 nan 8.290 nan 0.000 0.530 168 I N 1.881 122.430 120.570 -0.035 0.000 2.410 168 I HA 0.272 4.441 4.170 -0.001 0.000 0.286 168 I C -0.769 175.321 176.117 -0.045 0.000 1.009 168 I CA -0.809 60.477 61.300 -0.023 0.000 1.111 168 I CB 2.148 40.143 38.000 -0.007 0.000 1.262 168 I HN 0.287 nan 8.210 nan 0.000 0.443 169 L N 7.397 128.600 121.223 -0.032 0.000 2.288 169 L HA 0.385 4.725 4.340 -0.001 0.000 0.283 169 L C -0.174 176.673 176.870 -0.039 0.000 1.072 169 L CA -0.014 54.780 54.840 -0.077 0.000 0.862 169 L CB 0.164 42.199 42.059 -0.041 0.000 1.245 169 L HN 0.467 nan 8.230 nan 0.000 0.432 170 N N 3.344 121.977 118.700 -0.110 0.000 2.430 170 N HA 0.165 4.904 4.740 -0.001 0.000 0.265 170 N C 0.080 175.496 175.510 -0.156 0.000 1.100 170 N CA 0.227 53.247 53.050 -0.050 0.000 0.961 170 N CB 0.454 38.911 38.487 -0.049 0.000 1.075 170 N HN 0.474 nan 8.380 nan 0.000 0.478 171 F N 1.344 121.289 119.950 -0.008 0.000 2.721 171 F HA 0.415 4.940 4.527 -0.003 0.000 0.301 171 F C 1.184 176.988 175.800 0.006 0.000 1.096 171 F CA -0.267 57.737 58.000 0.008 0.000 1.308 171 F CB 0.153 39.167 39.000 0.024 0.000 1.086 171 F HN 0.441 nan 8.300 nan 0.000 0.587 172 A N 1.945 124.854 122.820 0.149 0.000 2.363 172 A HA 0.420 4.739 4.320 -0.001 0.000 0.270 172 A C -2.218 175.372 177.584 0.010 0.000 1.121 172 A CA -1.362 50.720 52.037 0.075 0.000 0.800 172 A CB -0.410 18.625 19.000 0.058 0.000 1.052 172 A HN -0.060 nan 8.150 nan 0.000 0.493 173 P HA 0.306 nan 4.420 nan 0.000 0.252 173 P C -0.660 176.614 177.300 -0.044 0.000 1.727 173 P CA 0.352 63.418 63.100 -0.057 0.000 1.134 173 P CB 0.139 31.784 31.700 -0.091 0.000 1.876 174 V N 3.777 123.667 119.914 -0.039 0.000 3.002 174 V HA 0.052 4.172 4.120 -0.001 0.000 0.259 174 V C -1.263 174.812 176.094 -0.031 0.000 1.748 174 V CA -0.766 61.514 62.300 -0.032 0.000 0.954 174 V CB 2.310 34.121 31.823 -0.021 0.000 1.323 174 V HN -0.021 nan 8.190 nan 0.000 0.458 175 V N 6.608 126.503 119.914 -0.031 0.000 2.439 175 V HA 0.331 4.450 4.120 -0.001 0.000 0.271 175 V C 0.615 176.696 176.094 -0.021 0.000 1.040 175 V CA -0.088 62.194 62.300 -0.029 0.000 1.002 175 V CB 0.748 32.553 31.823 -0.029 0.000 1.000 175 V HN 0.647 nan 8.190 nan 0.000 0.477 176 L N 4.697 125.908 121.223 -0.020 0.000 2.439 176 L HA 0.449 4.788 4.340 -0.001 0.000 0.261 176 L C 0.458 177.321 176.870 -0.011 0.000 1.153 176 L CA -0.265 54.567 54.840 -0.012 0.000 0.808 176 L CB 0.756 42.809 42.059 -0.010 0.000 1.126 176 L HN 0.644 nan 8.230 nan 0.000 0.460 177 E N 1.956 122.153 120.200 -0.006 0.000 2.155 177 E HA 0.494 4.844 4.350 -0.001 0.000 0.264 177 E C -1.152 175.447 176.600 -0.001 0.000 0.886 177 E CA -0.411 55.986 56.400 -0.005 0.000 0.752 177 E CB 2.208 31.906 29.700 -0.003 0.000 1.133 177 E HN 0.384 nan 8.360 nan 0.000 0.414 178 V N 0.168 120.081 119.914 -0.002 0.000 3.159 178 V HA 0.617 4.736 4.120 -0.001 0.000 0.308 178 V C -2.738 173.357 176.094 0.002 0.000 1.190 178 V CA -2.613 59.688 62.300 0.002 0.000 1.037 178 V CB 1.211 33.035 31.823 0.001 0.000 1.060 178 V HN 0.401 nan 8.190 nan 0.000 0.437 179 P HA 0.223 nan 4.420 nan 0.000 0.268 179 P C 0.371 177.673 177.300 0.004 0.000 1.208 179 P CA -0.378 62.725 63.100 0.006 0.000 0.777 179 P CB 0.379 32.084 31.700 0.009 0.000 0.875 180 K N 1.985 122.386 120.400 0.003 0.000 2.611 180 K HA -0.047 4.273 4.320 -0.001 0.000 0.193 180 K C 0.085 176.688 176.600 0.006 0.000 1.026 180 K CA 0.904 57.192 56.287 0.002 0.000 1.063 180 K CB 0.033 32.534 32.500 0.001 0.000 0.839 180 K HN 0.365 nan 8.250 nan 0.000 0.505 181 E N 0.901 121.106 120.200 0.009 0.000 2.452 181 E HA 0.068 4.418 4.350 -0.001 0.000 0.197 181 E C 0.178 176.788 176.600 0.016 0.000 1.022 181 E CA 0.012 56.420 56.400 0.014 0.000 0.890 181 E CB 0.411 30.121 29.700 0.017 0.000 0.918 181 E HN 0.035 nan 8.360 nan 0.000 0.496 182 V N 1.853 121.773 119.914 0.010 0.000 2.384 182 V HA 0.491 4.610 4.120 -0.001 0.000 0.287 182 V C -0.051 176.041 176.094 -0.003 0.000 1.020 182 V CA -0.993 61.312 62.300 0.008 0.000 0.850 182 V CB 1.457 33.285 31.823 0.010 0.000 0.987 182 V HN 0.155 nan 8.190 nan 0.000 0.436 183 A N 5.185 127.999 122.820 -0.010 0.000 2.388 183 A HA 0.717 5.037 4.320 -0.001 0.000 0.257 183 A C -0.449 177.111 177.584 -0.039 0.000 1.095 183 A CA -0.170 51.851 52.037 -0.027 0.000 0.791 183 A CB 0.705 19.682 19.000 -0.037 0.000 1.029 183 A HN 0.706 nan 8.150 nan 0.000 0.489 184 V N 2.580 122.467 119.914 -0.046 0.000 2.841 184 V HA 0.525 4.644 4.120 -0.001 0.000 0.310 184 V C -0.743 175.307 176.094 -0.074 0.000 1.090 184 V CA -0.658 61.608 62.300 -0.055 0.000 0.930 184 V CB 2.072 33.869 31.823 -0.043 0.000 1.014 184 V HN 0.970 nan 8.190 nan 0.000 0.425 185 E N 2.685 122.827 120.200 -0.097 0.000 2.292 185 E HA 0.479 4.828 4.350 -0.001 0.000 0.272 185 E C -1.386 175.120 176.600 -0.157 0.000 0.881 185 E CA -0.718 55.609 56.400 -0.121 0.000 0.754 185 E CB 2.424 32.042 29.700 -0.138 0.000 1.201 185 E HN 0.621 nan 8.360 nan 0.000 0.425 186 N N 0.812 119.419 118.700 -0.156 0.000 2.443 186 N HA 0.389 5.128 4.740 -0.001 0.000 0.295 186 N C -0.741 174.617 175.510 -0.253 0.000 1.076 186 N CA -0.441 52.494 53.050 -0.192 0.000 0.919 186 N CB 2.071 40.479 38.487 -0.133 0.000 1.176 186 N HN 0.072 nan 8.380 nan 0.000 0.487 187 V N 1.568 121.254 119.914 -0.380 0.000 2.357 187 V HA 0.190 4.310 4.120 -0.001 0.000 0.281 187 V C -0.569 175.376 176.094 -0.248 0.000 1.015 187 V CA -0.694 61.365 62.300 -0.402 0.000 0.827 187 V CB 1.236 32.582 31.823 -0.795 0.000 1.018 187 V HN 0.528 nan 8.190 nan 0.000 0.432 188 D N 3.730 124.060 120.400 -0.116 0.000 2.446 188 D HA 0.255 4.894 4.640 -0.001 0.000 0.251 188 D C 0.623 176.913 176.300 -0.016 0.000 1.137 188 D CA -0.630 53.326 54.000 -0.073 0.000 0.890 188 D CB 1.329 42.068 40.800 -0.103 0.000 1.071 188 D HN 0.371 nan 8.370 nan 0.000 0.528 189 F N 3.331 123.275 119.950 -0.010 0.000 2.259 189 F HA 0.094 4.621 4.527 0.000 0.000 0.298 189 F C 1.214 177.017 175.800 0.004 0.000 1.088 189 F CA 0.502 58.502 58.000 0.001 0.000 1.358 189 F CB -0.348 38.664 39.000 0.021 0.000 1.040 189 F HN 0.269 nan 8.300 nan 0.000 0.505 190 L N 0.612 121.324 121.223 -0.851 0.000 2.156 190 L HA -0.046 4.293 4.340 -0.001 0.000 0.208 190 L C 2.914 179.652 176.870 -0.220 0.000 1.095 190 L CA 0.987 55.478 54.840 -0.582 0.000 0.770 190 L CB -0.979 40.723 42.059 -0.595 0.000 0.914 190 L HN 0.368 nan 8.230 nan 0.000 0.439 191 A N 0.263 122.981 122.820 -0.169 0.000 1.898 191 A HA -0.111 4.209 4.320 -0.001 0.000 0.216 191 A C 2.385 179.949 177.584 -0.033 0.000 1.181 191 A CA 1.621 53.605 52.037 -0.089 0.000 0.620 191 A CB -1.155 17.797 19.000 -0.080 0.000 0.819 191 A HN 0.425 nan 8.150 nan 0.000 0.442 192 G N -0.216 108.581 108.800 -0.005 0.000 2.418 192 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.217 192 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.217 192 G C 1.562 176.500 174.900 0.064 0.000 1.158 192 G CA 0.996 46.123 45.100 0.044 0.000 0.771 192 G HN 0.412 nan 8.290 nan 0.000 0.545 193 L N 0.380 121.644 121.223 0.068 0.000 2.012 193 L HA -0.121 4.218 4.340 -0.001 0.000 0.210 193 L C 3.228 180.132 176.870 0.056 0.000 1.073 193 L CA 1.822 56.709 54.840 0.077 0.000 0.748 193 L CB -0.818 41.288 42.059 0.077 0.000 0.891 193 L HN 0.220 nan 8.230 nan 0.000 0.431 194 T N -0.890 113.679 114.554 0.024 0.000 2.746 194 T HA -0.183 4.166 4.350 -0.001 0.000 0.267 194 T C 1.964 176.707 174.700 0.073 0.000 1.039 194 T CA 1.070 63.187 62.100 0.029 0.000 1.142 194 T CB -0.191 68.669 68.868 -0.013 0.000 0.866 194 T HN 0.276 nan 8.240 nan 0.000 0.444 195 R N 0.450 120.993 120.500 0.071 0.000 2.120 195 R HA 0.052 4.392 4.340 -0.001 0.000 0.234 195 R C 2.385 178.794 176.300 0.181 0.000 1.123 195 R CA 0.828 57.007 56.100 0.132 0.000 0.975 195 R CB -0.463 29.904 30.300 0.111 0.000 0.866 195 R HN 0.382 nan 8.270 nan 0.000 0.446 196 L N 0.030 121.329 121.223 0.127 0.000 2.109 196 L HA -0.151 4.188 4.340 -0.001 0.000 0.207 196 L C 2.649 179.584 176.870 0.108 0.000 1.086 196 L CA 1.045 55.955 54.840 0.116 0.000 0.760 196 L CB -0.406 41.705 42.059 0.085 0.000 0.910 196 L HN 0.236 nan 8.230 nan 0.000 0.437 197 S N 0.085 115.846 115.700 0.102 0.000 2.353 197 S HA -0.280 4.189 4.470 -0.001 0.000 0.222 197 S C 2.019 176.667 174.600 0.081 0.000 1.035 197 S CA 1.543 59.790 58.200 0.078 0.000 1.025 197 S CB -0.430 62.815 63.200 0.074 0.000 0.902 197 S HN 0.396 nan 8.310 nan 0.000 0.440 198 F N 2.355 122.298 119.950 -0.012 0.000 2.134 198 F HA 0.032 4.558 4.527 -0.001 0.000 0.299 198 F C 2.410 178.210 175.800 0.000 0.000 1.097 198 F CA 1.291 59.259 58.000 -0.054 0.000 1.264 198 F CB -0.966 37.969 39.000 -0.107 0.000 1.001 198 F HN 0.300 nan 8.300 nan 0.000 0.479 199 A N 0.488 123.393 122.820 0.142 0.000 1.933 199 A HA -0.160 4.160 4.320 -0.001 0.000 0.218 199 A C 2.143 179.749 177.584 0.036 0.000 1.175 199 A CA 1.812 53.953 52.037 0.174 0.000 0.628 199 A CB -0.936 18.206 19.000 0.237 0.000 0.814 199 A HN 0.387 nan 8.150 nan 0.000 0.444 200 I N -0.604 119.968 120.570 0.005 0.000 2.202 200 I HA -0.138 4.031 4.170 -0.001 0.000 0.242 200 I C 2.091 178.167 176.117 -0.069 0.000 1.091 200 I CA 0.958 62.249 61.300 -0.015 0.000 1.368 200 I CB -1.394 36.605 38.000 -0.003 0.000 1.058 200 I HN 0.165 nan 8.210 nan 0.000 0.410 201 L N 0.395 121.534 121.223 -0.140 0.000 2.362 201 L HA -0.088 4.251 4.340 -0.001 0.000 0.219 201 L C 0.231 176.957 176.870 -0.240 0.000 1.134 201 L CA 1.202 55.933 54.840 -0.181 0.000 0.807 201 L CB -1.330 40.600 42.059 -0.214 0.000 0.927 201 L HN 0.299 nan 8.230 nan 0.000 0.447 202 N N -0.811 117.710 118.700 -0.298 0.000 2.813 202 N HA 0.157 4.897 4.740 -0.001 0.000 0.282 202 N C -1.859 173.647 175.510 -0.007 0.000 1.748 202 N CA -0.786 52.111 53.050 -0.254 0.000 0.860 202 N CB 1.049 39.133 38.487 -0.671 0.000 1.204 202 N HN -0.010 nan 8.380 nan 0.000 0.490 203 P HA -0.251 nan 4.420 nan 0.000 0.216 203 P C 1.386 178.731 177.300 0.075 0.000 1.153 203 P CA 1.131 64.257 63.100 0.043 0.000 0.848 203 P CB 0.530 32.238 31.700 0.013 0.000 0.787 204 K N -0.273 120.172 120.400 0.075 0.000 2.020 204 K HA -0.195 4.124 4.320 -0.001 0.000 0.212 204 K C 2.108 178.791 176.600 0.138 0.000 1.050 204 K CA 1.620 57.958 56.287 0.084 0.000 0.929 204 K CB -1.316 31.230 32.500 0.076 0.000 0.714 204 K HN 0.087 nan 8.250 nan 0.000 0.443 205 W N 2.811 124.093 121.300 -0.031 0.000 2.315 205 W HA -0.201 4.459 4.660 0.000 0.000 0.323 205 W C 1.406 177.933 176.519 0.013 0.000 1.233 205 W CA 1.634 58.978 57.345 -0.002 0.000 1.267 205 W CB -0.463 28.990 29.460 -0.012 0.000 1.160 205 W HN 0.031 nan 8.180 nan 0.000 0.474 206 R N 0.000 120.597 120.500 0.161 0.000 2.786 206 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 206 R CA 0.000 56.068 56.100 -0.053 0.000 0.921 206 R CB 0.000 30.362 30.300 0.104 0.000 0.687 206 R HN 0.000 nan 8.270 nan 0.000 0.535