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 3kz9_1_A DATA FIRST_RESID 5 DATA SEQUENCE AKRPRTRLSP LKRKQQLXEI ALEVFARRGI GRGGHADIAE IAQVSVATVF DATA SEQUENCE NYFPTREDLV DEVLNHVVRQ FSNFLSDNID LDLHAKENIA NITNAXIELV DATA SEQUENCE VQDNHWLKVW FEWSASTRDE VWPLFVTTNR TNQLLVQNXF IKAIERGEVC DATA SEQUENCE DQHNPEDLAN LFHGICYSLF VQANRTNNTA ELSKLVSSYL DXLCIYKREH DATA SEQUENCE E 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.578 177.584 -0.010 0.000 1.274 5 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 5 A CB 0.000 19.000 19.000 0.000 0.000 0.831 6 K N 1.066 121.461 120.400 -0.009 0.000 2.518 6 K HA 0.181 4.501 4.320 -0.001 0.000 0.276 6 K C 0.159 176.755 176.600 -0.007 0.000 0.974 6 K CA 0.455 56.736 56.287 -0.009 0.000 0.986 6 K CB 0.564 33.061 32.500 -0.005 0.000 0.901 6 K HN 0.653 nan 8.250 nan 0.000 0.497 7 R N 2.349 122.843 120.500 -0.009 0.000 2.668 7 R HA 0.329 4.669 4.340 -0.001 0.000 0.279 7 R C -2.259 174.039 176.300 -0.003 0.000 0.976 7 R CA -2.009 54.087 56.100 -0.007 0.000 0.978 7 R CB 1.086 31.378 30.300 -0.013 0.000 1.133 7 R HN 0.483 nan 8.270 nan 0.000 0.484 8 P HA 0.066 nan 4.420 nan 0.000 0.271 8 P C -0.768 176.534 177.300 0.002 0.000 1.216 8 P CA -0.118 62.983 63.100 0.002 0.000 0.776 8 P CB 0.642 32.343 31.700 0.002 0.000 0.881 9 R N 0.952 121.455 120.500 0.005 0.000 2.484 9 R HA 0.338 4.678 4.340 -0.001 0.000 0.293 9 R C 0.585 176.889 176.300 0.007 0.000 1.023 9 R CA 0.578 56.682 56.100 0.008 0.000 1.037 9 R CB 0.002 30.308 30.300 0.011 0.000 0.951 9 R HN 0.481 nan 8.270 nan 0.000 0.418 10 T N 1.923 116.481 114.554 0.007 0.000 2.923 10 T HA 0.258 4.608 4.350 -0.001 0.000 0.311 10 T C -1.140 173.566 174.700 0.009 0.000 1.183 10 T CA -0.858 61.245 62.100 0.006 0.000 1.020 10 T CB 1.283 70.152 68.868 0.002 0.000 1.165 10 T HN 0.614 nan 8.240 nan 0.000 0.482 11 R N 3.604 124.111 120.500 0.010 0.000 2.357 11 R HA 0.767 5.107 4.340 -0.001 0.000 0.296 11 R C -1.152 175.154 176.300 0.009 0.000 1.052 11 R CA -0.345 55.763 56.100 0.014 0.000 0.988 11 R CB 0.367 30.676 30.300 0.015 0.000 1.025 11 R HN 0.570 nan 8.270 nan 0.000 0.469 12 L N 2.195 123.425 121.223 0.012 0.000 2.465 12 L HA 0.346 4.686 4.340 -0.001 0.000 0.257 12 L C -0.191 176.686 176.870 0.012 0.000 0.988 12 L CA -1.163 53.679 54.840 0.003 0.000 0.827 12 L CB 2.443 44.492 42.059 -0.016 0.000 1.397 12 L HN 0.839 nan 8.230 nan 0.000 0.410 13 S N -0.081 115.623 115.700 0.006 0.000 2.584 13 S HA 0.233 4.703 4.470 -0.001 0.000 0.270 13 S C -2.052 172.558 174.600 0.016 0.000 1.346 13 S CA -0.865 57.345 58.200 0.017 0.000 1.018 13 S CB 0.715 63.921 63.200 0.010 0.000 0.899 13 S HN 0.459 nan 8.310 nan 0.000 0.542 14 P HA -0.075 nan 4.420 nan 0.000 0.219 14 P C 1.477 178.772 177.300 -0.008 0.000 1.146 14 P CA 0.788 63.957 63.100 0.115 0.000 0.808 14 P CB -0.300 31.515 31.700 0.192 0.000 0.779 15 L N -1.906 119.312 121.223 -0.008 0.000 2.044 15 L HA 0.049 4.388 4.340 -0.001 0.000 0.205 15 L C 2.077 178.906 176.870 -0.070 0.000 1.075 15 L CA 1.876 56.696 54.840 -0.033 0.000 0.747 15 L CB -1.690 40.365 42.059 -0.006 0.000 0.903 15 L HN -0.261 nan 8.230 nan 0.000 0.435 16 K N -0.264 120.101 120.400 -0.058 0.000 2.103 16 K HA -0.104 4.215 4.320 -0.001 0.000 0.204 16 K C 2.368 178.905 176.600 -0.105 0.000 1.052 16 K CA 0.947 57.197 56.287 -0.062 0.000 0.945 16 K CB -0.066 32.412 32.500 -0.035 0.000 0.722 16 K HN 0.149 nan 8.250 nan 0.000 0.443 17 R N 1.931 122.344 120.500 -0.146 0.000 2.091 17 R HA -0.169 4.171 4.340 -0.001 0.000 0.238 17 R C 1.939 178.026 176.300 -0.356 0.000 1.136 17 R CA 1.829 57.794 56.100 -0.225 0.000 0.959 17 R CB -0.302 29.858 30.300 -0.234 0.000 0.856 17 R HN -0.113 nan 8.270 nan 0.000 0.437 18 K N 0.373 120.487 120.400 -0.477 0.000 2.063 18 K HA -0.158 4.161 4.320 -0.001 0.000 0.208 18 K C 2.044 178.578 176.600 -0.109 0.000 1.048 18 K CA 2.023 58.072 56.287 -0.398 0.000 0.928 18 K CB -0.202 32.123 32.500 -0.291 0.000 0.713 18 K HN 0.401 nan 8.250 nan 0.000 0.442 19 Q N -0.269 119.471 119.800 -0.101 0.000 2.046 19 Q HA -0.141 4.199 4.340 -0.001 0.000 0.200 19 Q C 2.252 178.203 176.000 -0.082 0.000 0.975 19 Q CA 1.589 57.352 55.803 -0.067 0.000 0.836 19 Q CB -0.113 28.595 28.738 -0.051 0.000 0.896 19 Q HN 0.424 nan 8.270 nan 0.000 0.428 20 Q N 0.395 120.143 119.800 -0.087 0.000 2.030 20 Q HA -0.152 4.187 4.340 -0.001 0.000 0.204 20 Q C 0.676 176.620 176.000 -0.092 0.000 0.986 20 Q CA 0.866 56.621 55.803 -0.080 0.000 0.843 20 Q CB -0.154 28.541 28.738 -0.072 0.000 0.904 20 Q HN 0.292 nan 8.270 nan 0.000 0.420 24 I N 1.285 121.757 120.570 -0.164 0.000 2.406 24 I HA -0.084 4.085 4.170 -0.001 0.000 0.249 24 I C 2.429 178.362 176.117 -0.307 0.000 1.122 24 I CA 1.219 62.405 61.300 -0.190 0.000 1.431 24 I CB -0.071 37.830 38.000 -0.164 0.000 1.087 24 I HN 0.160 nan 8.210 nan 0.000 0.424 25 A N 0.932 123.507 122.820 -0.408 0.000 1.902 25 A HA -0.196 4.124 4.320 -0.001 0.000 0.217 25 A C 2.156 179.355 177.584 -0.642 0.000 1.181 25 A CA 1.405 53.029 52.037 -0.689 0.000 0.623 25 A CB -0.740 17.834 19.000 -0.709 0.000 0.818 25 A HN 0.261 nan 8.150 nan 0.000 0.443 26 L N 0.122 121.160 121.223 -0.309 0.000 1.997 26 L HA -0.256 4.083 4.340 -0.001 0.000 0.216 26 L C 2.486 179.244 176.870 -0.186 0.000 1.074 26 L CA 2.337 57.102 54.840 -0.125 0.000 0.763 26 L CB -0.993 41.074 42.059 0.013 0.000 0.890 26 L HN 0.499 nan 8.230 nan 0.000 0.434 27 E N -1.027 119.004 120.200 -0.282 0.000 2.058 27 E HA -0.207 4.142 4.350 -0.001 0.000 0.194 27 E C 2.203 178.604 176.600 -0.332 0.000 0.997 27 E CA 1.640 57.747 56.400 -0.488 0.000 0.801 27 E CB -0.161 29.322 29.700 -0.361 0.000 0.746 27 E HN 0.318 nan 8.360 nan 0.000 0.450 28 V N 0.773 120.501 119.914 -0.310 0.000 2.295 28 V HA -0.251 3.869 4.120 -0.001 0.000 0.246 28 V C 2.043 178.103 176.094 -0.058 0.000 1.049 28 V CA 1.781 63.938 62.300 -0.238 0.000 1.024 28 V CB -0.615 30.995 31.823 -0.355 0.000 0.648 28 V HN 0.273 nan 8.190 nan 0.000 0.447 29 F N 0.206 120.125 119.950 -0.051 0.000 2.293 29 F HA -0.103 4.423 4.527 -0.001 0.000 0.300 29 F C 2.459 178.258 175.800 -0.003 0.000 1.086 29 F CA 0.606 58.619 58.000 0.021 0.000 1.375 29 F CB -0.348 38.679 39.000 0.045 0.000 1.045 29 F HN 0.157 nan 8.300 nan 0.000 0.516 30 A N 0.422 123.298 122.820 0.093 0.000 1.897 30 A HA -0.138 4.182 4.320 -0.001 0.000 0.215 30 A C 2.061 179.676 177.584 0.051 0.000 1.181 30 A CA 1.290 53.359 52.037 0.054 0.000 0.620 30 A CB -0.388 18.604 19.000 -0.013 0.000 0.821 30 A HN 0.188 nan 8.150 nan 0.000 0.443 31 R N -0.016 120.480 120.500 -0.006 0.000 2.052 31 R HA 0.062 4.401 4.340 -0.001 0.000 0.226 31 R C 1.567 177.897 176.300 0.050 0.000 1.145 31 R CA 1.476 57.579 56.100 0.004 0.000 0.952 31 R CB -0.218 30.057 30.300 -0.042 0.000 0.847 31 R HN 0.686 nan 8.270 nan 0.000 0.431 32 R N -0.956 119.590 120.500 0.077 0.000 2.601 32 R HA 0.586 4.926 4.340 -0.001 0.000 0.220 32 R C 0.650 177.055 176.300 0.175 0.000 1.329 32 R CA -0.377 55.789 56.100 0.110 0.000 1.043 32 R CB -0.234 30.129 30.300 0.105 0.000 1.807 32 R HN 0.180 nan 8.270 nan 0.000 0.537 33 G N -0.486 108.421 108.800 0.179 0.000 2.890 33 G HA2 0.385 4.344 3.960 -0.001 0.000 0.189 33 G HA3 0.385 4.344 3.960 -0.001 0.000 0.189 33 G C 0.775 175.809 174.900 0.224 0.000 1.342 33 G CA -0.845 44.373 45.100 0.196 0.000 1.026 33 G HN 0.435 nan 8.290 nan 0.000 0.579 34 I N 0.278 120.880 120.570 0.053 0.000 2.260 34 I HA 0.154 4.324 4.170 -0.001 0.000 0.237 34 I C 2.402 178.557 176.117 0.063 0.000 1.075 34 I CA 1.337 62.584 61.300 -0.089 0.000 1.376 34 I CB -0.695 37.087 38.000 -0.365 0.000 1.107 34 I HN 0.791 nan 8.210 nan 0.000 0.420 35 G N 1.563 110.375 108.800 0.019 0.000 2.601 35 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.306 35 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.306 35 G C 0.409 175.339 174.900 0.050 0.000 1.172 35 G CA 0.589 45.715 45.100 0.044 0.000 0.966 35 G HN 0.463 nan 8.290 nan 0.000 0.542 36 R N 0.836 121.394 120.500 0.096 0.000 2.584 36 R HA 0.593 4.932 4.340 -0.001 0.000 0.253 36 R C 2.138 178.553 176.300 0.191 0.000 1.251 36 R CA 0.105 56.281 56.100 0.126 0.000 1.129 36 R CB -0.503 29.882 30.300 0.141 0.000 1.239 36 R HN 1.045 nan 8.270 nan 0.000 0.595 37 G N -0.672 108.291 108.800 0.273 0.000 2.624 37 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.221 37 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.221 37 G C 1.093 176.219 174.900 0.376 0.000 1.169 37 G CA 1.471 46.827 45.100 0.426 0.000 0.771 37 G HN 1.071 nan 8.290 nan 0.000 0.598 38 G N -1.960 107.016 108.800 0.293 0.000 2.179 38 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.220 38 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.220 38 G C 0.744 175.637 174.900 -0.012 0.000 0.990 38 G CA 1.018 46.218 45.100 0.165 0.000 0.646 38 G HN 0.648 nan 8.290 nan 0.000 0.517 39 H N 0.555 119.553 119.070 -0.120 0.000 2.390 39 H HA 0.137 4.692 4.556 -0.001 0.000 0.298 39 H C 2.866 178.112 175.328 -0.137 0.000 1.106 39 H CA 2.800 58.690 56.048 -0.264 0.000 1.297 39 H CB -0.064 29.286 29.762 -0.686 0.000 1.375 39 H HN 0.638 nan 8.280 nan 0.000 0.509 40 A N 0.499 123.372 122.820 0.087 0.000 1.897 40 A HA -0.151 4.168 4.320 -0.001 0.000 0.215 40 A C 1.816 179.414 177.584 0.024 0.000 1.181 40 A CA 1.798 53.880 52.037 0.076 0.000 0.620 40 A CB -0.351 18.709 19.000 0.099 0.000 0.821 40 A HN 0.371 nan 8.150 nan 0.000 0.443 41 D N -0.028 120.373 120.400 0.001 0.000 2.117 41 D HA -0.115 4.525 4.640 -0.001 0.000 0.197 41 D C 1.687 177.944 176.300 -0.072 0.000 0.987 41 D CA 1.274 55.256 54.000 -0.030 0.000 0.829 41 D CB -0.227 40.551 40.800 -0.036 0.000 0.961 41 D HN 0.508 nan 8.370 nan 0.000 0.460 42 I N 0.700 121.199 120.570 -0.119 0.000 2.202 42 I HA -0.225 3.945 4.170 -0.001 0.000 0.242 42 I C 2.385 178.452 176.117 -0.082 0.000 1.091 42 I CA 0.957 62.163 61.300 -0.156 0.000 1.368 42 I CB -0.204 37.639 38.000 -0.262 0.000 1.058 42 I HN -0.027 nan 8.210 nan 0.000 0.410 43 A N 0.037 122.832 122.820 -0.040 0.000 1.902 43 A HA -0.270 4.049 4.320 -0.001 0.000 0.217 43 A C 2.322 179.911 177.584 0.008 0.000 1.181 43 A CA 1.883 53.925 52.037 0.008 0.000 0.623 43 A CB -0.671 18.358 19.000 0.049 0.000 0.818 43 A HN 0.486 nan 8.150 nan 0.000 0.443 44 E N -0.180 120.022 120.200 0.003 0.000 2.038 44 E HA -0.209 4.141 4.350 -0.001 0.000 0.195 44 E C 1.922 178.517 176.600 -0.009 0.000 1.000 44 E CA 1.653 58.055 56.400 0.003 0.000 0.803 44 E CB -0.226 29.475 29.700 0.001 0.000 0.750 44 E HN 0.681 nan 8.360 nan 0.000 0.448 45 I N 0.593 121.146 120.570 -0.027 0.000 2.252 45 I HA -0.213 3.956 4.170 -0.001 0.000 0.245 45 I C 2.549 178.650 176.117 -0.027 0.000 1.102 45 I CA 0.932 62.212 61.300 -0.034 0.000 1.385 45 I CB -0.270 37.695 38.000 -0.058 0.000 1.064 45 I HN 0.149 nan 8.210 nan 0.000 0.414 46 A N -0.470 122.332 122.820 -0.029 0.000 1.968 46 A HA -0.150 4.170 4.320 -0.001 0.000 0.217 46 A C 1.167 178.750 177.584 -0.001 0.000 1.169 46 A CA 0.594 52.619 52.037 -0.019 0.000 0.638 46 A CB -0.263 18.726 19.000 -0.018 0.000 0.812 46 A HN 0.590 nan 8.150 nan 0.000 0.446 47 Q N -1.351 118.452 119.800 0.005 0.000 2.454 47 Q HA -0.114 4.226 4.340 -0.001 0.000 0.307 47 Q C -0.539 175.477 176.000 0.027 0.000 1.430 47 Q CA 0.437 56.249 55.803 0.016 0.000 0.786 47 Q CB -2.411 26.335 28.738 0.012 0.000 1.115 47 Q HN 1.149 nan 8.270 nan 0.000 0.389 48 V N -3.310 116.627 119.914 0.038 0.000 3.160 48 V HA 0.842 4.961 4.120 -0.001 0.000 0.310 48 V C 0.479 176.614 176.094 0.070 0.000 1.181 48 V CA -0.481 61.853 62.300 0.058 0.000 1.047 48 V CB 1.984 33.852 31.823 0.075 0.000 1.068 48 V HN 0.434 nan 8.190 nan 0.000 0.441 49 S N 0.508 116.258 115.700 0.083 0.000 2.573 49 S HA 0.179 4.649 4.470 -0.001 0.000 0.277 49 S C 1.016 175.693 174.600 0.128 0.000 1.346 49 S CA 0.476 58.733 58.200 0.096 0.000 1.034 49 S CB 1.305 64.561 63.200 0.094 0.000 0.879 49 S HN 1.741 nan 8.310 nan 0.000 0.528 50 V N 2.859 122.862 119.914 0.148 0.000 2.515 50 V HA -0.055 4.064 4.120 -0.001 0.000 0.250 50 V C 2.630 178.924 176.094 0.333 0.000 1.058 50 V CA 2.367 64.793 62.300 0.211 0.000 1.064 50 V CB -1.414 30.551 31.823 0.237 0.000 0.675 50 V HN 1.062 nan 8.190 nan 0.000 0.461 51 A N -0.848 122.134 122.820 0.270 0.000 1.908 51 A HA -0.223 4.096 4.320 -0.001 0.000 0.218 51 A C 2.346 180.071 177.584 0.235 0.000 1.181 51 A CA 2.623 54.815 52.037 0.259 0.000 0.627 51 A CB -1.163 17.919 19.000 0.136 0.000 0.818 51 A HN 0.530 nan 8.150 nan 0.000 0.445 52 T N -0.216 114.449 114.554 0.186 0.000 2.684 52 T HA -0.135 4.214 4.350 -0.001 0.000 0.267 52 T C 1.883 176.752 174.700 0.283 0.000 1.036 52 T CA 1.775 63.986 62.100 0.185 0.000 1.148 52 T CB -0.437 68.542 68.868 0.185 0.000 0.863 52 T HN 0.202 nan 8.240 nan 0.000 0.436 53 V N 0.434 120.515 119.914 0.279 0.000 2.490 53 V HA -0.104 4.015 4.120 -0.001 0.000 0.250 53 V C 2.012 178.339 176.094 0.389 0.000 1.061 53 V CA 1.535 64.023 62.300 0.314 0.000 1.064 53 V CB -0.853 31.033 31.823 0.105 0.000 0.670 53 V HN 0.455 nan 8.190 nan 0.000 0.461 54 F N 0.591 120.775 119.950 0.389 0.000 2.293 54 F HA -0.088 4.439 4.527 -0.001 0.000 0.300 54 F C 2.382 178.260 175.800 0.129 0.000 1.086 54 F CA 1.141 59.306 58.000 0.274 0.000 1.375 54 F CB -0.342 38.711 39.000 0.089 0.000 1.045 54 F HN 0.189 nan 8.300 nan 0.000 0.516 55 N N -0.312 118.499 118.700 0.185 0.000 2.069 55 N HA -0.213 4.527 4.740 -0.001 0.000 0.191 55 N C 1.555 176.904 175.510 -0.269 0.000 1.031 55 N CA 1.612 54.598 53.050 -0.105 0.000 0.852 55 N CB -0.721 37.591 38.487 -0.292 0.000 1.018 55 N HN 0.282 nan 8.380 nan 0.000 0.423 56 Y N -1.257 118.989 120.300 -0.090 0.000 2.420 56 Y HA 0.142 4.692 4.550 -0.001 0.000 0.292 56 Y C 0.144 175.605 175.900 -0.731 0.000 1.119 56 Y CA 0.442 58.247 58.100 -0.491 0.000 1.229 56 Y CB 0.083 38.112 38.460 -0.718 0.000 1.026 56 Y HN -0.107 nan 8.280 nan 0.000 0.554 57 F N -0.837 119.268 119.950 0.259 0.000 2.809 57 F HA 0.379 4.906 4.527 -0.000 0.000 0.369 57 F C -2.209 173.833 175.800 0.403 0.000 1.225 57 F CA -2.665 55.494 58.000 0.265 0.000 1.201 57 F CB 1.073 40.168 39.000 0.158 0.000 1.527 57 F HN -0.186 nan 8.300 nan 0.000 0.565 58 P HA -0.092 nan 4.420 nan 0.000 0.221 58 P C 0.401 177.948 177.300 0.412 0.000 1.145 58 P CA 1.476 64.802 63.100 0.376 0.000 0.795 58 P CB 0.167 31.976 31.700 0.181 0.000 0.775 59 T N -6.017 108.771 114.554 0.389 0.000 2.883 59 T HA 0.391 4.740 4.350 -0.001 0.000 0.296 59 T C 0.841 175.771 174.700 0.383 0.000 1.117 59 T CA -1.051 61.236 62.100 0.312 0.000 1.006 59 T CB 2.014 70.992 68.868 0.183 0.000 1.191 59 T HN -0.184 nan 8.240 nan 0.000 0.508 60 R N 0.571 121.256 120.500 0.308 0.000 2.119 60 R HA -0.205 4.134 4.340 -0.001 0.000 0.246 60 R C 2.050 178.452 176.300 0.169 0.000 1.146 60 R CA 2.342 58.598 56.100 0.260 0.000 0.962 60 R CB -0.372 30.017 30.300 0.148 0.000 0.863 60 R HN 0.896 nan 8.270 nan 0.000 0.442 61 E N -0.094 120.180 120.200 0.124 0.000 2.077 61 E HA -0.211 4.138 4.350 -0.001 0.000 0.193 61 E C 1.231 177.914 176.600 0.138 0.000 0.989 61 E CA 1.642 58.090 56.400 0.079 0.000 0.800 61 E CB -0.016 29.712 29.700 0.047 0.000 0.746 61 E HN 0.431 nan 8.360 nan 0.000 0.452 62 D N 0.451 120.978 120.400 0.211 0.000 2.144 62 D HA -0.153 4.486 4.640 -0.001 0.000 0.199 62 D C 2.005 178.521 176.300 0.361 0.000 0.984 62 D CA 0.625 54.796 54.000 0.284 0.000 0.834 62 D CB -0.085 40.919 40.800 0.341 0.000 0.955 62 D HN 0.205 nan 8.370 nan 0.000 0.465 63 L N 0.639 122.041 121.223 0.300 0.000 2.072 63 L HA -0.082 4.258 4.340 -0.001 0.000 0.205 63 L C 2.317 179.313 176.870 0.209 0.000 1.079 63 L CA 1.056 55.949 54.840 0.088 0.000 0.752 63 L CB -0.423 41.587 42.059 -0.081 0.000 0.906 63 L HN -0.170 nan 8.230 nan 0.000 0.436 64 V N -0.181 119.861 119.914 0.213 0.000 2.392 64 V HA -0.316 3.804 4.120 -0.001 0.000 0.249 64 V C 2.261 178.517 176.094 0.270 0.000 1.059 64 V CA 2.015 64.434 62.300 0.197 0.000 1.051 64 V CB -0.631 31.111 31.823 -0.135 0.000 0.658 64 V HN 0.542 nan 8.190 nan 0.000 0.455 65 D N -0.265 120.258 120.400 0.205 0.000 2.084 65 D HA -0.196 4.443 4.640 -0.001 0.000 0.196 65 D C 2.143 178.587 176.300 0.240 0.000 0.985 65 D CA 1.469 55.586 54.000 0.195 0.000 0.826 65 D CB -0.027 40.867 40.800 0.156 0.000 0.978 65 D HN 0.443 nan 8.370 nan 0.000 0.456 66 E N -0.435 119.927 120.200 0.270 0.000 2.051 66 E HA -0.133 4.217 4.350 -0.001 0.000 0.192 66 E C 2.089 178.842 176.600 0.257 0.000 0.991 66 E CA 1.090 57.656 56.400 0.277 0.000 0.799 66 E CB -0.252 29.687 29.700 0.398 0.000 0.748 66 E HN 0.157 nan 8.360 nan 0.000 0.449 67 V N 0.531 120.605 119.914 0.268 0.000 2.295 67 V HA -0.230 3.890 4.120 -0.001 0.000 0.246 67 V C 2.364 178.653 176.094 0.326 0.000 1.049 67 V CA 1.640 64.104 62.300 0.273 0.000 1.024 67 V CB -0.560 31.474 31.823 0.352 0.000 0.648 67 V HN 0.322 nan 8.190 nan 0.000 0.447 68 L N 0.703 122.193 121.223 0.444 0.000 2.012 68 L HA -0.169 4.170 4.340 -0.001 0.000 0.210 68 L C 2.219 179.255 176.870 0.278 0.000 1.073 68 L CA 1.991 57.090 54.840 0.432 0.000 0.748 68 L CB -1.012 41.305 42.059 0.430 0.000 0.891 68 L HN 0.355 nan 8.230 nan 0.000 0.431 69 N N -1.608 117.231 118.700 0.232 0.000 2.244 69 N HA -0.236 4.503 4.740 -0.001 0.000 0.183 69 N C 1.775 177.380 175.510 0.158 0.000 1.016 69 N CA 1.305 54.454 53.050 0.165 0.000 0.866 69 N CB -0.198 38.373 38.487 0.141 0.000 0.980 69 N HN 0.560 nan 8.380 nan 0.000 0.430 70 H N 1.610 120.743 119.070 0.106 0.000 2.256 70 H HA -0.077 4.479 4.556 -0.001 0.000 0.299 70 H C 2.215 177.579 175.328 0.060 0.000 1.071 70 H CA 2.377 58.462 56.048 0.062 0.000 1.280 70 H CB -0.356 29.445 29.762 0.065 0.000 1.370 70 H HN 0.017 nan 8.280 nan 0.000 0.490 71 V N -1.233 118.785 119.914 0.174 0.000 2.594 71 V HA -0.138 3.982 4.120 -0.001 0.000 0.253 71 V C 2.258 178.496 176.094 0.240 0.000 1.069 71 V CA 1.581 64.015 62.300 0.222 0.000 1.082 71 V CB -1.098 30.972 31.823 0.412 0.000 0.680 71 V HN 0.322 nan 8.190 nan 0.000 0.469 72 V N 0.476 120.538 119.914 0.247 0.000 2.358 72 V HA -0.181 3.939 4.120 -0.001 0.000 0.246 72 V C 2.919 179.054 176.094 0.068 0.000 1.047 72 V CA 2.516 64.962 62.300 0.243 0.000 1.035 72 V CB -0.869 31.045 31.823 0.151 0.000 0.658 72 V HN 0.592 nan 8.190 nan 0.000 0.452 73 R N -0.287 120.185 120.500 -0.047 0.000 2.083 73 R HA -0.198 4.142 4.340 -0.001 0.000 0.237 73 R C 2.369 178.488 176.300 -0.301 0.000 1.137 73 R CA 1.679 57.692 56.100 -0.145 0.000 0.951 73 R CB -0.225 29.983 30.300 -0.153 0.000 0.851 73 R HN 0.468 nan 8.270 nan 0.000 0.434 74 Q N -0.330 119.148 119.800 -0.538 0.000 2.124 74 Q HA -0.182 4.158 4.340 -0.001 0.000 0.202 74 Q C 1.864 177.351 176.000 -0.854 0.000 0.977 74 Q CA 1.355 56.563 55.803 -0.991 0.000 0.850 74 Q CB -0.437 27.212 28.738 -1.814 0.000 0.901 74 Q HN 0.336 nan 8.270 nan 0.000 0.429 75 F N 1.043 120.635 119.950 -0.596 0.000 2.186 75 F HA -0.170 4.357 4.527 -0.001 0.000 0.299 75 F C 2.636 178.338 175.800 -0.162 0.000 1.090 75 F CA 1.421 59.212 58.000 -0.349 0.000 1.307 75 F CB -0.262 38.286 39.000 -0.754 0.000 1.019 75 F HN 0.021 nan 8.300 nan 0.000 0.489 76 S N 0.326 115.975 115.700 -0.086 0.000 2.370 76 S HA -0.224 4.245 4.470 -0.001 0.000 0.226 76 S C 1.994 176.484 174.600 -0.183 0.000 1.033 76 S CA 1.835 59.973 58.200 -0.104 0.000 1.011 76 S CB -0.507 62.668 63.200 -0.042 0.000 0.852 76 S HN 0.469 nan 8.310 nan 0.000 0.457 77 N N 0.775 119.350 118.700 -0.208 0.000 2.104 77 N HA -0.083 4.657 4.740 -0.001 0.000 0.190 77 N C 1.395 176.798 175.510 -0.179 0.000 1.024 77 N CA 1.479 54.411 53.050 -0.196 0.000 0.853 77 N CB -0.854 37.495 38.487 -0.231 0.000 1.008 77 N HN 0.578 nan 8.380 nan 0.000 0.424 78 F N 1.554 121.288 119.950 -0.360 0.000 2.134 78 F HA -0.059 4.468 4.527 -0.001 0.000 0.299 78 F C 1.987 177.581 175.800 -0.344 0.000 1.097 78 F CA 1.097 58.917 58.000 -0.300 0.000 1.264 78 F CB -0.371 38.478 39.000 -0.251 0.000 1.001 78 F HN -0.045 nan 8.300 nan 0.000 0.479 79 L N -0.517 120.357 121.223 -0.581 0.000 2.017 79 L HA -0.240 4.099 4.340 -0.001 0.000 0.208 79 L C 2.832 179.486 176.870 -0.359 0.000 1.073 79 L CA 1.628 56.150 54.840 -0.529 0.000 0.745 79 L CB -1.182 40.660 42.059 -0.362 0.000 0.894 79 L HN 0.297 nan 8.230 nan 0.000 0.432 80 S N -0.047 115.497 115.700 -0.261 0.000 2.374 80 S HA -0.237 4.232 4.470 -0.001 0.000 0.227 80 S C 1.565 176.049 174.600 -0.194 0.000 1.037 80 S CA 1.964 60.054 58.200 -0.184 0.000 1.024 80 S CB -0.292 62.823 63.200 -0.141 0.000 0.861 80 S HN 0.419 nan 8.310 nan 0.000 0.456 81 D N 0.835 121.096 120.400 -0.231 0.000 2.348 81 D HA 0.069 4.708 4.640 -0.001 0.000 0.216 81 D C 1.198 177.351 176.300 -0.244 0.000 0.970 81 D CA 0.561 54.440 54.000 -0.201 0.000 0.889 81 D CB -0.224 40.481 40.800 -0.158 0.000 0.912 81 D HN 0.477 nan 8.370 nan 0.000 0.524 82 N N -0.344 118.145 118.700 -0.353 0.000 2.145 82 N HA 0.148 4.887 4.740 -0.001 0.000 0.219 82 N C 0.066 175.432 175.510 -0.240 0.000 1.266 82 N CA -0.060 52.783 53.050 -0.346 0.000 0.902 82 N CB 1.945 40.066 38.487 -0.611 0.000 1.078 82 N HN 0.149 nan 8.380 nan 0.000 0.513 83 I N 0.968 121.411 120.570 -0.212 0.000 2.392 83 I HA 0.210 4.380 4.170 -0.001 0.000 0.295 83 I C -0.552 175.495 176.117 -0.117 0.000 0.985 83 I CA -0.564 60.647 61.300 -0.149 0.000 1.221 83 I CB 1.677 39.593 38.000 -0.139 0.000 1.366 83 I HN -0.230 nan 8.210 nan 0.000 0.467 84 D N 6.707 127.051 120.400 -0.094 0.000 2.421 84 D HA 0.261 4.901 4.640 -0.001 0.000 0.254 84 D C 0.228 176.488 176.300 -0.067 0.000 1.238 84 D CA -0.393 53.563 54.000 -0.073 0.000 0.919 84 D CB 1.401 42.164 40.800 -0.061 0.000 1.152 84 D HN 0.416 nan 8.370 nan 0.000 0.552 85 L N 2.359 123.543 121.223 -0.064 0.000 2.675 85 L HA 0.035 4.374 4.340 -0.001 0.000 0.238 85 L C 1.035 177.876 176.870 -0.048 0.000 1.155 85 L CA 0.285 55.087 54.840 -0.062 0.000 0.881 85 L CB 0.083 42.107 42.059 -0.058 0.000 1.008 85 L HN 0.275 nan 8.230 nan 0.000 0.443 86 D N -0.074 120.302 120.400 -0.039 0.000 2.289 86 D HA 0.086 4.726 4.640 -0.001 0.000 0.207 86 D C 0.968 177.256 176.300 -0.019 0.000 0.966 86 D CA 0.598 54.581 54.000 -0.027 0.000 0.868 86 D CB 0.273 41.060 40.800 -0.022 0.000 0.943 86 D HN 0.237 nan 8.370 nan 0.000 0.514 87 L N 0.441 121.650 121.223 -0.024 0.000 2.439 87 L HA 0.156 4.496 4.340 -0.001 0.000 0.261 87 L C 1.050 177.928 176.870 0.013 0.000 1.153 87 L CA -0.642 54.198 54.840 -0.001 0.000 0.808 87 L CB 0.742 42.794 42.059 -0.011 0.000 1.126 87 L HN 0.091 nan 8.230 nan 0.000 0.460 88 H N 0.749 119.790 119.070 -0.048 0.000 2.871 88 H HA 0.007 4.563 4.556 -0.001 0.000 0.355 88 H C 0.723 176.021 175.328 -0.050 0.000 1.092 88 H CA 0.446 56.467 56.048 -0.044 0.000 1.420 88 H CB 1.599 31.321 29.762 -0.066 0.000 1.400 88 H HN 0.801 nan 8.280 nan 0.000 0.604 89 A N 5.189 127.931 122.820 -0.131 0.000 1.884 89 A HA -0.287 4.032 4.320 -0.001 0.000 0.219 89 A C 2.395 180.064 177.584 0.142 0.000 1.197 89 A CA 2.334 54.365 52.037 -0.010 0.000 0.637 89 A CB -0.598 18.435 19.000 0.056 0.000 0.827 89 A HN 0.859 nan 8.150 nan 0.000 0.450 90 K N -0.562 120.029 120.400 0.319 0.000 2.113 90 K HA -0.220 4.099 4.320 -0.001 0.000 0.208 90 K C 2.065 178.673 176.600 0.013 0.000 1.047 90 K CA 1.905 58.217 56.287 0.042 0.000 0.928 90 K CB -0.146 32.082 32.500 -0.454 0.000 0.716 90 K HN 0.678 nan 8.250 nan 0.000 0.446 91 E N -0.131 120.086 120.200 0.027 0.000 2.076 91 E HA -0.115 4.234 4.350 -0.001 0.000 0.190 91 E C 1.562 178.159 176.600 -0.005 0.000 0.979 91 E CA 1.018 57.416 56.400 -0.003 0.000 0.807 91 E CB 0.074 29.772 29.700 -0.003 0.000 0.761 91 E HN 0.407 nan 8.360 nan 0.000 0.454 92 N N 0.254 118.941 118.700 -0.022 0.000 2.120 92 N HA -0.154 4.585 4.740 -0.001 0.000 0.188 92 N C 1.884 177.371 175.510 -0.039 0.000 1.024 92 N CA 1.139 54.157 53.050 -0.055 0.000 0.852 92 N CB -0.009 38.413 38.487 -0.107 0.000 1.003 92 N HN 0.125 nan 8.380 nan 0.000 0.424 93 I N 0.946 121.475 120.570 -0.068 0.000 2.127 93 I HA -0.297 3.873 4.170 -0.001 0.000 0.241 93 I C 2.436 178.615 176.117 0.103 0.000 1.075 93 I CA 1.039 62.281 61.300 -0.096 0.000 1.334 93 I CB -0.349 37.553 38.000 -0.164 0.000 1.040 93 I HN 0.184 nan 8.210 nan 0.000 0.405 94 A N 0.783 123.653 122.820 0.084 0.000 1.908 94 A HA -0.237 4.083 4.320 -0.001 0.000 0.218 94 A C 2.050 179.698 177.584 0.107 0.000 1.181 94 A CA 2.140 54.239 52.037 0.104 0.000 0.627 94 A CB -0.707 18.326 19.000 0.055 0.000 0.818 94 A HN 0.427 nan 8.150 nan 0.000 0.445 95 N N 0.079 118.819 118.700 0.066 0.000 2.106 95 N HA -0.067 4.673 4.740 -0.001 0.000 0.188 95 N C 1.646 177.200 175.510 0.073 0.000 1.029 95 N CA 1.505 54.581 53.050 0.044 0.000 0.848 95 N CB -0.484 37.999 38.487 -0.008 0.000 1.007 95 N HN 0.566 nan 8.380 nan 0.000 0.423 96 I N 0.777 121.408 120.570 0.102 0.000 2.127 96 I HA -0.272 3.897 4.170 -0.001 0.000 0.241 96 I C 1.972 178.303 176.117 0.356 0.000 1.075 96 I CA 1.164 62.572 61.300 0.178 0.000 1.334 96 I CB -0.634 37.557 38.000 0.317 0.000 1.040 96 I HN 0.123 nan 8.210 nan 0.000 0.405 97 T N 0.856 115.639 114.554 0.381 0.000 2.635 97 T HA -0.179 4.171 4.350 -0.001 0.000 0.267 97 T C 1.727 176.573 174.700 0.243 0.000 1.040 97 T CA 1.687 63.996 62.100 0.348 0.000 1.156 97 T CB -0.384 68.697 68.868 0.356 0.000 0.863 97 T HN 0.320 nan 8.240 nan 0.000 0.430 98 N N 1.475 120.285 118.700 0.184 0.000 2.244 98 N HA 0.066 4.806 4.740 -0.001 0.000 0.183 98 N C 1.102 176.702 175.510 0.149 0.000 1.016 98 N CA 0.581 53.709 53.050 0.130 0.000 0.866 98 N CB -0.407 38.134 38.487 0.090 0.000 0.980 98 N HN 0.446 nan 8.380 nan 0.000 0.430 102 E N 2.634 122.862 120.200 0.048 0.000 2.072 102 E HA -0.055 4.294 4.350 -0.001 0.000 0.191 102 E C 2.183 178.792 176.600 0.016 0.000 0.985 102 E CA 1.550 57.969 56.400 0.033 0.000 0.801 102 E CB -0.129 29.602 29.700 0.052 0.000 0.750 102 E HN 0.473 nan 8.360 nan 0.000 0.452 103 L N -0.024 121.210 121.223 0.018 0.000 2.079 103 L HA -0.176 4.164 4.340 -0.001 0.000 0.210 103 L C 2.442 179.261 176.870 -0.086 0.000 1.081 103 L CA 1.035 55.845 54.840 -0.050 0.000 0.752 103 L CB -0.463 41.513 42.059 -0.138 0.000 0.896 103 L HN 0.161 nan 8.230 nan 0.000 0.433 104 V N -0.777 119.112 119.914 -0.040 0.000 2.307 104 V HA -0.230 3.890 4.120 -0.001 0.000 0.245 104 V C 2.420 178.491 176.094 -0.039 0.000 1.045 104 V CA 1.359 63.655 62.300 -0.006 0.000 1.024 104 V CB -0.106 31.753 31.823 0.060 0.000 0.651 104 V HN 0.173 nan 8.190 nan 0.000 0.449 105 V N -0.265 119.624 119.914 -0.041 0.000 2.568 105 V HA -0.305 3.815 4.120 -0.001 0.000 0.253 105 V C 2.198 178.267 176.094 -0.041 0.000 1.072 105 V CA 1.867 64.140 62.300 -0.045 0.000 1.084 105 V CB -0.694 31.108 31.823 -0.036 0.000 0.676 105 V HN 0.643 nan 8.190 nan 0.000 0.469 106 Q N -0.859 118.916 119.800 -0.042 0.000 2.365 106 Q HA 0.037 4.377 4.340 -0.001 0.000 0.203 106 Q C 0.311 176.263 176.000 -0.079 0.000 0.929 106 Q CA 0.209 55.984 55.803 -0.047 0.000 0.948 106 Q CB 0.020 28.738 28.738 -0.034 0.000 1.043 106 Q HN 0.602 nan 8.270 nan 0.000 0.505 107 D N 1.433 121.785 120.400 -0.080 0.000 2.812 107 D HA -0.177 4.463 4.640 -0.001 0.000 0.237 107 D C -1.091 175.073 176.300 -0.227 0.000 1.162 107 D CA 0.336 54.278 54.000 -0.096 0.000 0.740 107 D CB -1.022 39.743 40.800 -0.058 0.000 1.000 107 D HN 0.220 nan 8.370 nan 0.000 0.416 108 N N 0.523 119.093 118.700 -0.216 0.000 2.406 108 N HA 0.071 4.810 4.740 -0.001 0.000 0.251 108 N C 1.174 176.511 175.510 -0.288 0.000 1.069 108 N CA -0.161 52.699 53.050 -0.317 0.000 0.947 108 N CB 0.432 38.669 38.487 -0.417 0.000 1.111 108 N HN 0.508 nan 8.380 nan 0.000 0.497 109 H N 1.899 120.921 119.070 -0.079 0.000 2.353 109 H HA -0.152 4.404 4.556 -0.001 0.000 0.300 109 H C 1.899 177.216 175.328 -0.018 0.000 1.090 109 H CA 1.449 57.483 56.048 -0.022 0.000 1.327 109 H CB 0.123 29.907 29.762 0.037 0.000 1.383 109 H HN 0.744 nan 8.280 nan 0.000 0.508 110 W N 1.290 122.683 121.300 0.154 0.000 2.342 110 W HA -0.191 4.469 4.660 -0.000 0.000 0.297 110 W C 1.546 178.107 176.519 0.069 0.000 1.213 110 W CA 0.420 57.830 57.345 0.108 0.000 1.251 110 W CB -1.053 28.473 29.460 0.110 0.000 1.136 110 W HN 0.200 nan 8.180 nan 0.000 0.526 111 L N 2.170 122.812 121.223 -0.967 0.000 2.072 111 L HA -0.082 4.258 4.340 -0.001 0.000 0.205 111 L C 2.886 179.596 176.870 -0.266 0.000 1.079 111 L CA 2.514 56.796 54.840 -0.930 0.000 0.752 111 L CB -1.051 40.258 42.059 -1.250 0.000 0.906 111 L HN -0.050 nan 8.230 nan 0.000 0.436 112 K N -1.228 119.108 120.400 -0.107 0.000 2.097 112 K HA -0.135 4.185 4.320 -0.001 0.000 0.206 112 K C 1.805 178.417 176.600 0.020 0.000 1.049 112 K CA 1.767 58.115 56.287 0.101 0.000 0.933 112 K CB -0.093 32.559 32.500 0.253 0.000 0.717 112 K HN 0.266 nan 8.250 nan 0.000 0.442 113 V N -0.152 119.727 119.914 -0.059 0.000 2.323 113 V HA -0.193 3.926 4.120 -0.001 0.000 0.244 113 V C 1.904 177.809 176.094 -0.315 0.000 1.041 113 V CA 1.805 63.918 62.300 -0.311 0.000 1.025 113 V CB -0.637 30.945 31.823 -0.402 0.000 0.656 113 V HN 0.546 nan 8.190 nan 0.000 0.451 114 W N 0.340 121.501 121.300 -0.232 0.000 2.317 114 W HA -0.252 4.408 4.660 -0.001 0.000 0.318 114 W C 2.221 178.614 176.519 -0.209 0.000 1.227 114 W CA 1.880 59.149 57.345 -0.126 0.000 1.269 114 W CB -0.476 28.924 29.460 -0.100 0.000 1.155 114 W HN 0.223 nan 8.180 nan 0.000 0.484 115 F N 1.302 121.194 119.950 -0.097 0.000 2.069 115 F HA -0.250 4.277 4.527 -0.000 0.000 0.298 115 F C 2.578 178.251 175.800 -0.211 0.000 1.113 115 F CA 2.234 60.052 58.000 -0.303 0.000 1.214 115 F CB -1.141 37.315 39.000 -0.908 0.000 0.978 115 F HN -0.100 nan 8.300 nan 0.000 0.474 116 E N -1.113 119.173 120.200 0.144 0.000 2.110 116 E HA -0.234 4.115 4.350 -0.001 0.000 0.193 116 E C 2.229 178.923 176.600 0.156 0.000 0.988 116 E CA 1.329 57.873 56.400 0.241 0.000 0.804 116 E CB -0.723 29.168 29.700 0.318 0.000 0.745 116 E HN 0.462 nan 8.360 nan 0.000 0.458 117 W N 1.495 122.632 121.300 -0.273 0.000 2.418 117 W HA -0.067 4.593 4.660 -0.001 0.000 0.292 117 W C 2.713 178.677 176.519 -0.926 0.000 1.213 117 W CA 1.164 58.272 57.345 -0.394 0.000 1.283 117 W CB -1.217 28.136 29.460 -0.179 0.000 1.119 117 W HN 0.114 nan 8.180 nan 0.000 0.542 118 S N 0.177 115.111 115.700 -1.276 0.000 2.419 118 S HA -0.047 4.423 4.470 -0.001 0.000 0.233 118 S C 1.714 175.750 174.600 -0.939 0.000 1.016 118 S CA 1.314 58.359 58.200 -1.925 0.000 0.974 118 S CB -0.464 61.771 63.200 -1.608 0.000 0.786 118 S HN 0.071 nan 8.310 nan 0.000 0.492 119 A N 0.625 123.059 122.820 -0.644 0.000 2.430 119 A HA 0.543 4.862 4.320 -0.001 0.000 0.243 119 A C 0.921 178.287 177.584 -0.364 0.000 1.254 119 A CA 0.002 51.698 52.037 -0.568 0.000 0.914 119 A CB -0.243 18.155 19.000 -1.004 0.000 0.998 119 A HN 0.444 nan 8.150 nan 0.000 0.515 120 S N 0.442 115.970 115.700 -0.287 0.000 2.560 120 S HA 0.233 4.703 4.470 -0.001 0.000 0.284 120 S C 1.406 175.932 174.600 -0.122 0.000 1.327 120 S CA 0.728 58.839 58.200 -0.148 0.000 1.055 120 S CB 0.500 63.624 63.200 -0.125 0.000 0.868 120 S HN 0.684 nan 8.310 nan 0.000 0.506 121 T N 2.186 116.701 114.554 -0.065 0.000 3.044 121 T HA 0.288 4.638 4.350 -0.001 0.000 0.260 121 T C 0.269 175.066 174.700 0.162 0.000 1.019 121 T CA -0.485 61.597 62.100 -0.029 0.000 0.921 121 T CB 0.042 68.858 68.868 -0.087 0.000 1.053 121 T HN 0.490 nan 8.240 nan 0.000 0.533 122 R N 2.445 123.017 120.500 0.119 0.000 2.351 122 R HA 0.181 4.521 4.340 -0.001 0.000 0.318 122 R C -0.044 176.309 176.300 0.088 0.000 1.055 122 R CA -0.227 55.909 56.100 0.059 0.000 0.968 122 R CB 0.489 30.748 30.300 -0.068 0.000 0.974 122 R HN 0.208 nan 8.270 nan 0.000 0.439 123 D N 2.085 122.507 120.400 0.037 0.000 2.311 123 D HA -0.157 4.483 4.640 -0.001 0.000 0.212 123 D C 1.355 177.435 176.300 -0.368 0.000 0.972 123 D CA 1.233 55.114 54.000 -0.199 0.000 0.887 123 D CB 0.319 41.071 40.800 -0.080 0.000 0.915 123 D HN 0.597 nan 8.370 nan 0.000 0.497 124 E N 0.020 120.071 120.200 -0.249 0.000 2.463 124 E HA 0.022 4.371 4.350 -0.001 0.000 0.193 124 E C 1.222 177.642 176.600 -0.300 0.000 1.041 124 E CA 0.162 56.410 56.400 -0.254 0.000 0.879 124 E CB 0.363 29.956 29.700 -0.179 0.000 0.997 124 E HN 0.128 nan 8.360 nan 0.000 0.478 125 V N 0.483 120.201 119.914 -0.326 0.000 3.029 125 V HA -0.014 4.106 4.120 -0.001 0.000 0.230 125 V C 2.157 178.135 176.094 -0.194 0.000 1.254 125 V CA 0.637 62.722 62.300 -0.358 0.000 1.276 125 V CB -0.542 30.977 31.823 -0.507 0.000 1.080 125 V HN 0.490 nan 8.190 nan 0.000 0.495 126 W N 1.706 122.908 121.300 -0.163 0.000 2.358 126 W HA -0.007 4.653 4.660 -0.001 0.000 0.303 126 W C -0.866 175.649 176.519 -0.006 0.000 1.208 126 W CA 1.331 58.626 57.345 -0.084 0.000 1.274 126 W CB -2.406 26.978 29.460 -0.126 0.000 1.138 126 W HN 0.345 nan 8.180 nan 0.000 0.515 127 P HA -0.208 nan 4.420 nan 0.000 0.215 127 P C 2.158 179.365 177.300 -0.154 0.000 1.157 127 P CA 2.300 65.081 63.100 -0.531 0.000 0.874 127 P CB -0.391 30.881 31.700 -0.714 0.000 0.790 128 L N -2.923 118.214 121.223 -0.143 0.000 2.141 128 L HA -0.137 4.202 4.340 -0.001 0.000 0.209 128 L C 2.372 179.252 176.870 0.016 0.000 1.094 128 L CA 1.037 55.843 54.840 -0.058 0.000 0.763 128 L CB -0.801 41.217 42.059 -0.068 0.000 0.908 128 L HN -0.059 nan 8.230 nan 0.000 0.437 129 F N 0.495 120.427 119.950 -0.029 0.000 2.075 129 F HA -0.221 4.306 4.527 -0.001 0.000 0.297 129 F C 2.310 178.120 175.800 0.016 0.000 1.113 129 F CA 1.684 59.688 58.000 0.005 0.000 1.218 129 F CB -0.262 38.725 39.000 -0.023 0.000 0.984 129 F HN -0.272 nan 8.300 nan 0.000 0.472 130 V N 0.442 120.481 119.914 0.208 0.000 2.287 130 V HA -0.355 3.765 4.120 -0.001 0.000 0.248 130 V C 2.595 178.686 176.094 -0.005 0.000 1.053 130 V CA 2.538 64.925 62.300 0.145 0.000 1.027 130 V CB -1.409 30.580 31.823 0.278 0.000 0.646 130 V HN 0.659 nan 8.190 nan 0.000 0.447 131 T N -3.373 111.174 114.554 -0.012 0.000 2.857 131 T HA -0.151 4.199 4.350 -0.001 0.000 0.266 131 T C 1.767 176.434 174.700 -0.056 0.000 1.048 131 T CA 1.766 63.852 62.100 -0.024 0.000 1.139 131 T CB -0.533 68.323 68.868 -0.019 0.000 0.874 131 T HN 0.443 nan 8.240 nan 0.000 0.455 132 T N 2.075 116.570 114.554 -0.098 0.000 2.812 132 T HA 0.017 4.366 4.350 -0.001 0.000 0.264 132 T C 1.877 176.490 174.700 -0.146 0.000 1.042 132 T CA 1.304 63.346 62.100 -0.096 0.000 1.140 132 T CB -0.525 68.302 68.868 -0.067 0.000 0.870 132 T HN 0.453 nan 8.240 nan 0.000 0.445 133 N N 0.665 119.168 118.700 -0.330 0.000 2.461 133 N HA 0.017 4.757 4.740 -0.001 0.000 0.188 133 N C 1.679 177.142 175.510 -0.079 0.000 1.134 133 N CA 0.023 52.897 53.050 -0.293 0.000 0.878 133 N CB -0.032 37.961 38.487 -0.824 0.000 0.972 133 N HN 0.024 nan 8.380 nan 0.000 0.456 134 R N -0.308 120.162 120.500 -0.050 0.000 2.117 134 R HA -0.057 4.282 4.340 -0.001 0.000 0.243 134 R C 1.460 177.791 176.300 0.052 0.000 1.143 134 R CA 2.056 58.165 56.100 0.014 0.000 0.968 134 R CB -1.045 29.264 30.300 0.014 0.000 0.863 134 R HN 0.154 nan 8.270 nan 0.000 0.444 135 T N 0.986 115.569 114.554 0.048 0.000 2.777 135 T HA -0.046 4.304 4.350 -0.001 0.000 0.266 135 T C 1.404 176.165 174.700 0.100 0.000 1.040 135 T CA 1.371 63.508 62.100 0.061 0.000 1.141 135 T CB -0.319 68.574 68.868 0.042 0.000 0.868 135 T HN 0.307 nan 8.240 nan 0.000 0.444 136 N N 1.268 120.055 118.700 0.145 0.000 2.069 136 N HA -0.127 4.612 4.740 -0.001 0.000 0.191 136 N C 2.004 177.674 175.510 0.267 0.000 1.031 136 N CA 1.255 54.453 53.050 0.248 0.000 0.852 136 N CB -0.515 38.219 38.487 0.411 0.000 1.018 136 N HN 0.395 nan 8.380 nan 0.000 0.423 137 Q N 1.008 120.941 119.800 0.222 0.000 2.030 137 Q HA 0.005 4.345 4.340 -0.001 0.000 0.204 137 Q C 2.124 178.238 176.000 0.189 0.000 0.986 137 Q CA 1.215 57.147 55.803 0.214 0.000 0.843 137 Q CB -0.411 28.416 28.738 0.149 0.000 0.904 137 Q HN 0.364 nan 8.270 nan 0.000 0.420 138 L N -0.337 120.970 121.223 0.140 0.000 2.042 138 L HA -0.205 4.135 4.340 -0.001 0.000 0.210 138 L C 2.283 179.225 176.870 0.121 0.000 1.076 138 L CA 0.701 55.612 54.840 0.117 0.000 0.749 138 L CB -0.558 41.550 42.059 0.083 0.000 0.893 138 L HN 0.315 nan 8.230 nan 0.000 0.432 139 L N -0.672 120.623 121.223 0.120 0.000 2.042 139 L HA -0.192 4.147 4.340 -0.001 0.000 0.210 139 L C 2.365 179.305 176.870 0.117 0.000 1.076 139 L CA 1.636 56.534 54.840 0.096 0.000 0.749 139 L CB -0.410 41.699 42.059 0.082 0.000 0.893 139 L HN -0.048 nan 8.230 nan 0.000 0.432 140 V N -0.911 119.123 119.914 0.199 0.000 2.379 140 V HA -0.289 3.830 4.120 -0.001 0.000 0.245 140 V C 2.463 178.746 176.094 0.315 0.000 1.044 140 V CA 1.692 64.151 62.300 0.265 0.000 1.036 140 V CB -0.578 31.507 31.823 0.436 0.000 0.664 140 V HN 0.530 nan 8.190 nan 0.000 0.453 141 Q N 0.230 120.214 119.800 0.307 0.000 2.124 141 Q HA -0.169 4.170 4.340 -0.001 0.000 0.202 141 Q C 1.367 177.501 176.000 0.223 0.000 0.977 141 Q CA 1.244 57.228 55.803 0.302 0.000 0.850 141 Q CB -0.271 28.588 28.738 0.202 0.000 0.901 141 Q HN 0.740 nan 8.270 nan 0.000 0.429 145 I N 0.735 121.422 120.570 0.195 0.000 2.163 145 I HA -0.304 3.866 4.170 -0.001 0.000 0.243 145 I C 2.222 178.381 176.117 0.070 0.000 1.085 145 I CA 1.587 62.957 61.300 0.117 0.000 1.347 145 I CB -0.201 37.855 38.000 0.092 0.000 1.044 145 I HN 0.031 nan 8.210 nan 0.000 0.408 146 K N 0.926 121.349 120.400 0.039 0.000 2.057 146 K HA -0.076 4.244 4.320 -0.001 0.000 0.207 146 K C 2.111 178.709 176.600 -0.003 0.000 1.049 146 K CA 1.545 57.836 56.287 0.007 0.000 0.931 146 K CB -0.633 31.857 32.500 -0.018 0.000 0.714 146 K HN 0.314 nan 8.250 nan 0.000 0.440 147 A N 0.473 123.287 122.820 -0.010 0.000 1.972 147 A HA -0.139 4.181 4.320 -0.001 0.000 0.219 147 A C 2.165 179.767 177.584 0.030 0.000 1.169 147 A CA 1.438 53.462 52.037 -0.022 0.000 0.635 147 A CB -0.660 18.324 19.000 -0.027 0.000 0.810 147 A HN 0.249 nan 8.150 nan 0.000 0.446 148 I N -0.717 119.897 120.570 0.074 0.000 2.202 148 I HA -0.227 3.943 4.170 -0.001 0.000 0.242 148 I C 2.394 178.537 176.117 0.043 0.000 1.091 148 I CA 1.468 62.811 61.300 0.071 0.000 1.368 148 I CB -0.438 37.611 38.000 0.083 0.000 1.058 148 I HN 0.378 nan 8.210 nan 0.000 0.410 149 E N 0.612 120.833 120.200 0.034 0.000 2.209 149 E HA -0.200 4.149 4.350 -0.001 0.000 0.196 149 E C 1.894 178.504 176.600 0.017 0.000 0.993 149 E CA 0.888 57.302 56.400 0.024 0.000 0.819 149 E CB -0.009 29.703 29.700 0.020 0.000 0.745 149 E HN 0.400 nan 8.360 nan 0.000 0.477 150 R N -0.754 119.752 120.500 0.010 0.000 2.334 150 R HA 0.102 4.441 4.340 -0.001 0.000 0.220 150 R C 0.883 177.193 176.300 0.018 0.000 0.917 150 R CA 0.442 56.544 56.100 0.004 0.000 1.073 150 R CB 0.663 30.949 30.300 -0.024 0.000 1.056 150 R HN 0.187 nan 8.270 nan 0.000 0.506 151 G N 1.328 110.148 108.800 0.032 0.000 2.179 151 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.257 151 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.257 151 G C 0.493 175.437 174.900 0.073 0.000 1.010 151 G CA 0.584 45.718 45.100 0.057 0.000 0.736 151 G HN 0.470 nan 8.290 nan 0.000 0.513 152 E N -1.411 118.811 120.200 0.038 0.000 2.276 152 E HA 0.254 4.604 4.350 -0.001 0.000 0.193 152 E C 0.671 177.378 176.600 0.178 0.000 0.983 152 E CA 0.660 57.079 56.400 0.031 0.000 0.861 152 E CB 0.700 30.224 29.700 -0.294 0.000 0.817 152 E HN 0.363 nan 8.360 nan 0.000 0.485 153 V N 1.302 121.298 119.914 0.138 0.000 2.604 153 V HA 0.140 4.260 4.120 -0.001 0.000 0.305 153 V C -0.091 176.081 176.094 0.131 0.000 1.043 153 V CA -1.015 61.377 62.300 0.154 0.000 0.888 153 V CB 1.767 33.689 31.823 0.166 0.000 0.995 153 V HN 0.252 nan 8.190 nan 0.000 0.429 154 C N 3.650 123.036 119.300 0.144 0.000 2.596 154 C HA 0.044 4.504 4.460 -0.001 0.000 0.414 154 C C 1.699 176.666 174.990 -0.039 0.000 1.396 154 C CA -0.040 58.999 59.018 0.034 0.000 1.698 154 C CB -0.588 27.122 27.740 -0.050 0.000 2.572 154 C HN 1.081 nan 8.230 nan 0.000 0.604 155 D N 1.729 122.101 120.400 -0.048 0.000 2.378 155 D HA -0.180 4.459 4.640 -0.001 0.000 0.222 155 D C 1.820 178.061 176.300 -0.099 0.000 0.980 155 D CA 0.801 54.777 54.000 -0.040 0.000 0.907 155 D CB -0.372 40.420 40.800 -0.013 0.000 0.899 155 D HN 0.863 nan 8.370 nan 0.000 0.527 156 Q N 0.105 119.767 119.800 -0.230 0.000 2.369 156 Q HA -0.134 4.206 4.340 -0.001 0.000 0.206 156 Q C -0.057 175.783 176.000 -0.266 0.000 0.963 156 Q CA 0.603 56.243 55.803 -0.271 0.000 0.894 156 Q CB -0.338 28.202 28.738 -0.331 0.000 0.965 156 Q HN 0.396 nan 8.270 nan 0.000 0.475 157 H N 1.816 120.864 119.070 -0.036 0.000 2.562 157 H HA 0.214 4.770 4.556 -0.000 0.000 0.314 157 H C -0.367 174.927 175.328 -0.057 0.000 1.079 157 H CA -0.724 55.286 56.048 -0.063 0.000 1.349 157 H CB 0.616 30.314 29.762 -0.106 0.000 1.432 157 H HN 0.192 nan 8.280 nan 0.000 0.479 158 N N 3.976 122.710 118.700 0.058 0.000 2.483 158 N HA -0.009 4.731 4.740 -0.001 0.000 0.264 158 N C -1.719 173.787 175.510 -0.007 0.000 1.197 158 N CA -1.299 51.765 53.050 0.023 0.000 0.927 158 N CB 1.337 39.833 38.487 0.016 0.000 1.065 158 N HN 0.251 nan 8.380 nan 0.000 0.461 159 P HA -0.125 nan 4.420 nan 0.000 0.216 159 P C 0.977 178.286 177.300 0.015 0.000 1.150 159 P CA 1.100 64.220 63.100 0.034 0.000 0.837 159 P CB 0.321 32.096 31.700 0.124 0.000 0.786 160 E N -0.123 120.097 120.200 0.034 0.000 2.031 160 E HA -0.220 4.129 4.350 -0.001 0.000 0.193 160 E C 1.414 178.019 176.600 0.009 0.000 0.994 160 E CA 1.426 57.852 56.400 0.043 0.000 0.800 160 E CB -0.382 29.343 29.700 0.042 0.000 0.752 160 E HN 0.121 nan 8.360 nan 0.000 0.447 161 D N 0.812 121.198 120.400 -0.022 0.000 2.116 161 D HA -0.206 4.434 4.640 -0.001 0.000 0.193 161 D C 2.191 178.423 176.300 -0.114 0.000 0.998 161 D CA 0.983 54.956 54.000 -0.045 0.000 0.836 161 D CB -0.485 40.294 40.800 -0.036 0.000 0.951 161 D HN 0.258 nan 8.370 nan 0.000 0.449 162 L N 0.723 121.787 121.223 -0.264 0.000 2.013 162 L HA -0.238 4.102 4.340 -0.001 0.000 0.212 162 L C 2.562 179.191 176.870 -0.403 0.000 1.073 162 L CA 1.598 56.078 54.840 -0.600 0.000 0.753 162 L CB -0.496 40.782 42.059 -1.301 0.000 0.890 162 L HN 0.009 nan 8.230 nan 0.000 0.432 163 A N -0.331 122.408 122.820 -0.135 0.000 1.930 163 A HA -0.181 4.139 4.320 -0.001 0.000 0.217 163 A C 2.065 179.834 177.584 0.309 0.000 1.175 163 A CA 1.799 54.020 52.037 0.306 0.000 0.627 163 A CB -0.486 18.724 19.000 0.349 0.000 0.815 163 A HN 0.440 nan 8.150 nan 0.000 0.443 164 N N -0.309 118.489 118.700 0.163 0.000 2.171 164 N HA -0.085 4.654 4.740 -0.001 0.000 0.184 164 N C 1.583 177.206 175.510 0.188 0.000 1.021 164 N CA 1.210 54.356 53.050 0.160 0.000 0.854 164 N CB -0.534 37.996 38.487 0.072 0.000 0.994 164 N HN 0.381 nan 8.380 nan 0.000 0.426 165 L N 0.496 121.796 121.223 0.128 0.000 2.012 165 L HA -0.095 4.244 4.340 -0.001 0.000 0.210 165 L C 2.046 179.074 176.870 0.262 0.000 1.073 165 L CA 1.454 56.374 54.840 0.132 0.000 0.748 165 L CB -0.954 41.128 42.059 0.039 0.000 0.891 165 L HN 0.049 nan 8.230 nan 0.000 0.431 166 F N -0.296 119.751 119.950 0.163 0.000 2.134 166 F HA -0.257 4.270 4.527 -0.001 0.000 0.299 166 F C 2.727 178.733 175.800 0.343 0.000 1.097 166 F CA 2.187 60.349 58.000 0.270 0.000 1.264 166 F CB -0.939 38.284 39.000 0.372 0.000 1.001 166 F HN 0.416 nan 8.300 nan 0.000 0.479 167 H N -0.089 119.069 119.070 0.147 0.000 2.319 167 H HA -0.113 4.443 4.556 -0.000 0.000 0.299 167 H C 2.324 177.771 175.328 0.198 0.000 1.092 167 H CA 1.742 57.867 56.048 0.128 0.000 1.302 167 H CB -0.800 29.068 29.762 0.176 0.000 1.373 167 H HN 0.396 nan 8.280 nan 0.000 0.497 168 G N 1.120 110.044 108.800 0.207 0.000 2.440 168 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.218 168 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.218 168 G C 2.049 177.045 174.900 0.161 0.000 1.154 168 G CA 0.951 46.150 45.100 0.164 0.000 0.767 168 G HN 0.433 nan 8.290 nan 0.000 0.552 169 I N 0.168 120.852 120.570 0.190 0.000 2.202 169 I HA -0.196 3.974 4.170 -0.001 0.000 0.242 169 I C 2.835 179.094 176.117 0.238 0.000 1.091 169 I CA 0.747 62.222 61.300 0.291 0.000 1.368 169 I CB -0.236 37.983 38.000 0.366 0.000 1.058 169 I HN 0.208 nan 8.210 nan 0.000 0.410 170 C N -0.342 119.018 119.300 0.100 0.000 2.429 170 C HA -0.215 4.245 4.460 -0.001 0.000 0.277 170 C C 2.763 177.676 174.990 -0.129 0.000 1.262 170 C CA 0.478 59.522 59.018 0.042 0.000 1.733 170 C CB -1.037 26.753 27.740 0.082 0.000 2.010 170 C HN 0.514 nan 8.230 nan 0.000 0.483 171 Y N 1.553 121.701 120.300 -0.253 0.000 2.114 171 Y HA -0.231 4.319 4.550 -0.000 0.000 0.282 171 Y C 2.860 178.654 175.900 -0.176 0.000 1.165 171 Y CA 2.025 59.896 58.100 -0.382 0.000 1.148 171 Y CB -0.730 37.593 38.460 -0.229 0.000 0.972 171 Y HN 0.286 nan 8.280 nan 0.000 0.504 172 S N -0.246 115.408 115.700 -0.077 0.000 2.359 172 S HA -0.200 4.270 4.470 -0.001 0.000 0.224 172 S C 2.121 176.602 174.600 -0.198 0.000 1.035 172 S CA 1.651 59.813 58.200 -0.064 0.000 1.018 172 S CB -0.653 62.694 63.200 0.246 0.000 0.876 172 S HN 0.519 nan 8.310 nan 0.000 0.448 173 L N 0.211 121.308 121.223 -0.210 0.000 2.012 173 L HA -0.111 4.228 4.340 -0.001 0.000 0.210 173 L C 2.334 179.005 176.870 -0.331 0.000 1.073 173 L CA 1.982 56.619 54.840 -0.338 0.000 0.748 173 L CB -0.728 41.167 42.059 -0.274 0.000 0.891 173 L HN 0.437 nan 8.230 nan 0.000 0.431 174 F N 0.426 120.038 119.950 -0.563 0.000 2.065 174 F HA -0.238 4.289 4.527 -0.000 0.000 0.298 174 F C 2.273 177.750 175.800 -0.539 0.000 1.112 174 F CA 1.830 59.433 58.000 -0.662 0.000 1.212 174 F CB -0.597 37.628 39.000 -1.291 0.000 0.975 174 F HN -0.241 nan 8.300 nan 0.000 0.476 175 V N 0.635 119.993 119.914 -0.928 0.000 2.282 175 V HA -0.375 3.744 4.120 -0.001 0.000 0.249 175 V C 2.397 178.159 176.094 -0.553 0.000 1.057 175 V CA 2.543 64.354 62.300 -0.815 0.000 1.032 175 V CB -0.945 30.543 31.823 -0.558 0.000 0.645 175 V HN 0.467 nan 8.190 nan 0.000 0.447 176 Q N -0.632 118.922 119.800 -0.411 0.000 2.172 176 Q HA -0.015 4.324 4.340 -0.001 0.000 0.200 176 Q C 2.354 178.182 176.000 -0.286 0.000 0.964 176 Q CA 1.316 56.945 55.803 -0.290 0.000 0.855 176 Q CB -0.394 28.208 28.738 -0.228 0.000 0.918 176 Q HN 0.672 nan 8.270 nan 0.000 0.444 177 A N 1.313 123.935 122.820 -0.329 0.000 2.024 177 A HA -0.195 4.124 4.320 -0.001 0.000 0.220 177 A C 1.594 179.010 177.584 -0.280 0.000 1.164 177 A CA 1.323 53.198 52.037 -0.270 0.000 0.643 177 A CB -0.430 18.431 19.000 -0.232 0.000 0.806 177 A HN 0.362 nan 8.150 nan 0.000 0.451 178 N N -1.062 117.401 118.700 -0.394 0.000 2.467 178 N HA 0.001 4.740 4.740 -0.001 0.000 0.184 178 N C 1.346 176.724 175.510 -0.220 0.000 1.106 178 N CA 0.369 53.224 53.050 -0.325 0.000 0.892 178 N CB 0.076 38.297 38.487 -0.443 0.000 0.969 178 N HN 0.515 nan 8.380 nan 0.000 0.454 179 R N -0.584 119.792 120.500 -0.206 0.000 2.335 179 R HA 0.131 4.470 4.340 -0.001 0.000 0.210 179 R C 0.420 176.651 176.300 -0.114 0.000 0.892 179 R CA 0.249 56.261 56.100 -0.148 0.000 1.048 179 R CB 0.874 31.085 30.300 -0.148 0.000 1.067 179 R HN -0.097 nan 8.270 nan 0.000 0.524 180 T N -0.962 113.521 114.554 -0.119 0.000 2.906 180 T HA 0.283 4.633 4.350 -0.001 0.000 0.295 180 T C -0.187 174.463 174.700 -0.083 0.000 1.061 180 T CA -0.719 61.326 62.100 -0.090 0.000 1.000 180 T CB 1.582 70.398 68.868 -0.086 0.000 1.103 180 T HN -0.119 nan 8.240 nan 0.000 0.486 181 N N 1.986 120.648 118.700 -0.063 0.000 2.294 181 N HA 0.093 4.833 4.740 -0.001 0.000 0.186 181 N C 0.198 175.681 175.510 -0.046 0.000 1.107 181 N CA -0.004 53.014 53.050 -0.053 0.000 0.884 181 N CB 0.092 38.553 38.487 -0.042 0.000 1.030 181 N HN 0.526 nan 8.380 nan 0.000 0.482 182 N N 1.741 120.414 118.700 -0.046 0.000 2.416 182 N HA -0.052 4.687 4.740 -0.001 0.000 0.271 182 N C 1.170 176.656 175.510 -0.040 0.000 1.245 182 N CA 0.373 53.400 53.050 -0.038 0.000 0.940 182 N CB 0.694 39.160 38.487 -0.036 0.000 1.175 182 N HN 0.184 nan 8.380 nan 0.000 0.483 183 T N 0.778 115.313 114.554 -0.032 0.000 3.085 183 T HA 0.057 4.406 4.350 -0.001 0.000 0.263 183 T C 1.521 176.206 174.700 -0.025 0.000 1.127 183 T CA 0.792 62.874 62.100 -0.030 0.000 1.103 183 T CB 0.090 68.945 68.868 -0.022 0.000 0.921 183 T HN 0.372 nan 8.240 nan 0.000 0.510 184 A N 1.341 124.147 122.820 -0.023 0.000 1.935 184 A HA 0.130 4.450 4.320 -0.001 0.000 0.214 184 A C 2.312 179.883 177.584 -0.022 0.000 1.178 184 A CA 1.177 53.203 52.037 -0.018 0.000 0.640 184 A CB -0.614 18.377 19.000 -0.015 0.000 0.825 184 A HN 0.623 nan 8.150 nan 0.000 0.447 185 E N 0.015 120.197 120.200 -0.029 0.000 2.051 185 E HA -0.169 4.180 4.350 -0.001 0.000 0.192 185 E C 1.940 178.513 176.600 -0.046 0.000 0.991 185 E CA 1.127 57.507 56.400 -0.034 0.000 0.799 185 E CB -0.183 29.493 29.700 -0.040 0.000 0.748 185 E HN 0.593 nan 8.360 nan 0.000 0.449 186 L N 0.399 121.588 121.223 -0.057 0.000 2.056 186 L HA -0.161 4.178 4.340 -0.001 0.000 0.207 186 L C 2.699 179.532 176.870 -0.062 0.000 1.078 186 L CA 1.014 55.808 54.840 -0.077 0.000 0.749 186 L CB -0.242 41.769 42.059 -0.079 0.000 0.901 186 L HN 0.136 nan 8.230 nan 0.000 0.433 187 S N -0.235 115.443 115.700 -0.036 0.000 2.359 187 S HA -0.228 4.241 4.470 -0.001 0.000 0.224 187 S C 1.914 176.507 174.600 -0.011 0.000 1.035 187 S CA 1.448 59.638 58.200 -0.018 0.000 1.018 187 S CB -0.115 63.081 63.200 -0.008 0.000 0.876 187 S HN 0.334 nan 8.310 nan 0.000 0.448 188 K N 0.426 120.819 120.400 -0.012 0.000 2.097 188 K HA -0.026 4.294 4.320 -0.001 0.000 0.206 188 K C 2.055 178.660 176.600 0.008 0.000 1.049 188 K CA 0.830 57.119 56.287 0.003 0.000 0.933 188 K CB -0.262 32.239 32.500 0.003 0.000 0.717 188 K HN 0.169 nan 8.250 nan 0.000 0.442 189 L N 0.708 121.913 121.223 -0.029 0.000 2.027 189 L HA -0.162 4.178 4.340 -0.001 0.000 0.206 189 L C 1.984 178.795 176.870 -0.098 0.000 1.074 189 L CA 1.458 56.259 54.840 -0.066 0.000 0.745 189 L CB -0.353 41.610 42.059 -0.160 0.000 0.898 189 L HN -0.101 nan 8.230 nan 0.000 0.433 190 V N -0.997 118.853 119.914 -0.107 0.000 2.324 190 V HA -0.325 3.795 4.120 -0.001 0.000 0.250 190 V C 2.665 178.800 176.094 0.069 0.000 1.060 190 V CA 1.979 64.249 62.300 -0.050 0.000 1.042 190 V CB -0.759 31.054 31.823 -0.017 0.000 0.650 190 V HN 0.507 nan 8.190 nan 0.000 0.450 191 S N -0.358 115.379 115.700 0.063 0.000 2.348 191 S HA -0.206 4.263 4.470 -0.001 0.000 0.221 191 S C 2.272 176.947 174.600 0.125 0.000 1.033 191 S CA 1.801 60.052 58.200 0.085 0.000 1.010 191 S CB -0.331 62.902 63.200 0.054 0.000 0.891 191 S HN 0.633 nan 8.310 nan 0.000 0.442 192 S N 0.145 115.928 115.700 0.138 0.000 2.372 192 S HA -0.165 4.305 4.470 -0.001 0.000 0.227 192 S C 1.588 176.334 174.600 0.243 0.000 1.044 192 S CA 1.592 59.896 58.200 0.173 0.000 1.050 192 S CB -0.533 62.785 63.200 0.196 0.000 0.901 192 S HN 0.592 nan 8.310 nan 0.000 0.447 193 Y N 1.146 121.480 120.300 0.057 0.000 2.133 193 Y HA -0.048 4.501 4.550 -0.001 0.000 0.287 193 Y C 2.295 178.256 175.900 0.101 0.000 1.134 193 Y CA 0.841 58.986 58.100 0.075 0.000 1.133 193 Y CB -0.217 38.294 38.460 0.085 0.000 0.987 193 Y HN 0.146 nan 8.280 nan 0.000 0.502 194 L N -0.547 120.854 121.223 0.297 0.000 2.093 194 L HA -0.148 4.192 4.340 -0.001 0.000 0.208 194 L C 0.530 177.510 176.870 0.184 0.000 1.085 194 L CA 0.450 55.431 54.840 0.235 0.000 0.755 194 L CB -0.603 41.584 42.059 0.213 0.000 0.904 194 L HN 0.188 nan 8.230 nan 0.000 0.435 198 C N 3.888 123.171 119.300 -0.027 0.000 2.494 198 C HA 0.366 4.826 4.460 -0.001 0.000 0.424 198 C C 1.599 176.532 174.990 -0.094 0.000 1.188 198 C CA -0.293 58.731 59.018 0.010 0.000 1.620 198 C CB -1.071 26.699 27.740 0.050 0.000 1.706 198 C HN 0.681 nan 8.230 nan 0.000 0.543 199 I N -2.704 117.653 120.570 -0.356 0.000 4.082 199 I HA 0.356 4.525 4.170 -0.001 0.000 0.337 199 I C -0.225 175.728 176.117 -0.274 0.000 1.352 199 I CA -0.007 61.037 61.300 -0.427 0.000 1.097 199 I CB -0.173 37.425 38.000 -0.671 0.000 1.048 199 I HN 0.178 nan 8.210 nan 0.000 0.393 200 Y N 2.182 122.564 120.300 0.136 0.000 2.335 200 Y HA 0.556 5.106 4.550 -0.001 0.000 0.323 200 Y C 0.488 176.462 175.900 0.122 0.000 1.224 200 Y CA -0.697 57.491 58.100 0.147 0.000 1.241 200 Y CB 0.651 39.205 38.460 0.157 0.000 1.235 200 Y HN -0.102 nan 8.280 nan 0.000 0.492 201 K N 1.199 121.764 120.400 0.275 0.000 2.098 201 K HA 0.363 4.683 4.320 -0.001 0.000 0.258 201 K C -0.176 176.506 176.600 0.137 0.000 0.973 201 K CA -1.105 55.286 56.287 0.173 0.000 0.898 201 K CB 1.148 33.734 32.500 0.143 0.000 1.057 201 K HN 0.597 nan 8.250 nan 0.000 0.447 202 R N 2.272 122.807 120.500 0.058 0.000 2.538 202 R HA -0.071 4.269 4.340 -0.001 0.000 0.282 202 R C -0.403 175.823 176.300 -0.123 0.000 1.009 202 R CA 0.223 56.275 56.100 -0.080 0.000 1.063 202 R CB 0.368 30.540 30.300 -0.213 0.000 0.945 202 R HN 0.560 nan 8.270 nan 0.000 0.414 203 E N 4.945 125.067 120.200 -0.128 0.000 2.180 203 E HA 0.072 4.422 4.350 -0.001 0.000 0.283 203 E C -0.555 175.935 176.600 -0.184 0.000 1.061 203 E CA -0.275 56.080 56.400 -0.076 0.000 0.861 203 E CB 0.752 30.426 29.700 -0.043 0.000 1.056 203 E HN 0.523 nan 8.360 nan 0.000 0.407 204 H N 2.154 121.248 119.070 0.039 0.000 2.559 204 H HA 0.214 4.770 4.556 -0.000 0.000 0.343 204 H C 0.430 175.771 175.328 0.022 0.000 1.209 204 H CA -0.695 55.369 56.048 0.027 0.000 1.287 204 H CB 1.151 30.929 29.762 0.027 0.000 1.650 204 H HN 0.569 nan 8.280 nan 0.000 0.567 205 E N 0.000 120.303 120.200 0.172 0.000 2.725 205 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 205 E CA 0.000 56.452 56.400 0.087 0.000 0.976 205 E CB 0.000 29.744 29.700 0.073 0.000 0.812 205 E HN 0.000 nan 8.360 nan 0.000 0.440