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 1wx0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELYLDTASL EEIREIAAWG VLSGVTTNPT LVAKAFAAKG EALTEEAFAA DATA SEQUENCE HLRAICETVG GPVSAEVTAL EAEAMVAEGR RLAAIHPNIV VKLPTTEEGL DATA SEQUENCE KACKRLSAEG IKVNMTLIFS ANQALLAARA GASYVSPFLG RVDDISWDGG DATA SEQUENCE ELLREIVEMI QVQDLPVKVI AASIRHPRHV TEAALLGADI ATMPHAVFKQ DATA SEQUENCE LLKHPLTDIG L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.329 176.300 0.049 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.001 0.000 1.302 2 E N 4.080 124.319 120.200 0.065 0.000 2.383 2 E HA 0.440 4.790 4.350 0.000 0.000 0.264 2 E C -1.195 175.499 176.600 0.157 0.000 1.050 2 E CA -0.139 56.345 56.400 0.140 0.000 0.896 2 E CB 0.971 30.795 29.700 0.207 0.000 0.982 2 E HN 0.516 nan 8.360 nan 0.000 0.424 3 L N 3.158 124.546 121.223 0.275 0.000 2.341 3 L HA 0.430 4.770 4.340 0.000 0.000 0.278 3 L C -0.916 176.308 176.870 0.591 0.000 1.005 3 L CA -0.887 54.155 54.840 0.337 0.000 0.818 3 L CB 0.472 42.740 42.059 0.347 0.000 1.259 3 L HN 0.442 nan 8.230 nan 0.000 0.418 4 Y N 2.549 122.962 120.300 0.188 0.000 2.549 4 Y HA 0.577 5.127 4.550 0.000 0.000 0.339 4 Y C -0.142 175.906 175.900 0.247 0.000 1.053 4 Y CA -1.184 56.998 58.100 0.136 0.000 1.105 4 Y CB 1.957 40.426 38.460 0.015 0.000 1.258 4 Y HN 0.342 nan 8.280 nan 0.000 0.478 5 L N 2.199 123.560 121.223 0.230 0.000 2.322 5 L HA 0.310 4.650 4.340 0.000 0.000 0.281 5 L C -0.338 176.590 176.870 0.096 0.000 1.014 5 L CA -0.552 54.379 54.840 0.152 0.000 0.815 5 L CB 1.331 43.346 42.059 -0.072 0.000 1.247 5 L HN 0.619 nan 8.230 nan 0.000 0.421 6 D N 3.070 123.530 120.400 0.100 0.000 2.524 6 D HA 0.215 4.855 4.640 0.000 0.000 0.222 6 D C -0.573 175.752 176.300 0.042 0.000 1.142 6 D CA 0.303 54.336 54.000 0.055 0.000 0.973 6 D CB 0.779 41.598 40.800 0.033 0.000 1.025 6 D HN 0.513 nan 8.370 nan 0.000 0.519 7 T N 0.297 114.859 114.554 0.014 0.000 2.693 7 T HA 0.558 4.908 4.350 0.000 0.000 0.304 7 T C -1.067 173.621 174.700 -0.019 0.000 1.471 7 T CA 0.072 62.174 62.100 0.003 0.000 0.993 7 T CB 1.207 70.066 68.868 -0.015 0.000 1.554 7 T HN 0.079 nan 8.240 nan 0.000 0.496 8 A N 0.881 123.697 122.820 -0.008 0.000 2.661 8 A HA 0.560 4.880 4.320 0.000 0.000 0.278 8 A C 0.488 178.086 177.584 0.023 0.000 1.090 8 A CA 0.352 52.396 52.037 0.012 0.000 0.969 8 A CB 0.104 19.162 19.000 0.096 0.000 1.240 8 A HN 0.771 nan 8.150 nan 0.000 0.578 9 S N 0.587 116.261 115.700 -0.045 0.000 2.416 9 S HA 0.422 4.892 4.470 0.000 0.000 0.287 9 S C 1.078 175.604 174.600 -0.123 0.000 1.139 9 S CA -0.552 57.603 58.200 -0.076 0.000 1.058 9 S CB -0.147 62.988 63.200 -0.108 0.000 0.967 9 S HN 0.391 nan 8.310 nan 0.000 0.495 10 L N 4.356 125.513 121.223 -0.110 0.000 2.191 10 L HA -0.107 4.233 4.340 0.000 0.000 0.212 10 L C 2.453 179.235 176.870 -0.147 0.000 1.103 10 L CA 1.318 56.071 54.840 -0.145 0.000 0.769 10 L CB -0.352 41.635 42.059 -0.120 0.000 0.908 10 L HN 0.697 nan 8.230 nan 0.000 0.438 11 E N 0.130 120.245 120.200 -0.141 0.000 2.015 11 E HA -0.232 4.118 4.350 0.000 0.000 0.191 11 E C 2.048 178.529 176.600 -0.197 0.000 0.991 11 E CA 1.272 57.582 56.400 -0.150 0.000 0.802 11 E CB -0.141 29.473 29.700 -0.144 0.000 0.759 11 E HN 0.512 nan 8.360 nan 0.000 0.447 12 E N 0.835 120.885 120.200 -0.251 0.000 2.058 12 E HA -0.206 4.144 4.350 0.000 0.000 0.194 12 E C 2.209 178.655 176.600 -0.256 0.000 0.997 12 E CA 1.045 57.257 56.400 -0.314 0.000 0.801 12 E CB -0.195 29.303 29.700 -0.337 0.000 0.746 12 E HN 0.262 nan 8.360 nan 0.000 0.450 13 I N 0.810 121.241 120.570 -0.231 0.000 2.163 13 I HA -0.322 3.848 4.170 0.000 0.000 0.243 13 I C 2.545 178.515 176.117 -0.246 0.000 1.085 13 I CA 1.281 62.434 61.300 -0.246 0.000 1.347 13 I CB -0.337 37.530 38.000 -0.221 0.000 1.044 13 I HN 0.072 nan 8.210 nan 0.000 0.408 14 R N 0.360 120.740 120.500 -0.200 0.000 2.096 14 R HA -0.208 4.132 4.340 0.000 0.000 0.235 14 R C 2.217 178.413 176.300 -0.174 0.000 1.127 14 R CA 1.556 57.558 56.100 -0.163 0.000 0.968 14 R CB -0.400 29.827 30.300 -0.122 0.000 0.861 14 R HN 0.499 nan 8.270 nan 0.000 0.440 15 E N 0.903 120.977 120.200 -0.210 0.000 2.007 15 E HA -0.190 4.160 4.350 0.000 0.000 0.194 15 E C 1.934 178.228 176.600 -0.511 0.000 0.999 15 E CA 1.136 57.397 56.400 -0.232 0.000 0.811 15 E CB 0.095 29.680 29.700 -0.190 0.000 0.762 15 E HN 0.087 nan 8.360 nan 0.000 0.450 16 I N 1.432 121.556 120.570 -0.743 0.000 2.335 16 I HA -0.229 3.941 4.170 0.000 0.000 0.251 16 I C 2.573 178.370 176.117 -0.533 0.000 1.129 16 I CA 1.304 61.959 61.300 -1.075 0.000 1.402 16 I CB -1.701 35.628 38.000 -1.118 0.000 1.069 16 I HN 0.201 nan 8.210 nan 0.000 0.424 17 A N 1.030 123.647 122.820 -0.339 0.000 1.933 17 A HA -0.117 4.203 4.320 0.000 0.000 0.218 17 A C 2.583 180.136 177.584 -0.052 0.000 1.175 17 A CA 1.883 53.817 52.037 -0.172 0.000 0.628 17 A CB -0.715 18.191 19.000 -0.157 0.000 0.814 17 A HN 0.412 nan 8.150 nan 0.000 0.444 18 A N -1.417 121.389 122.820 -0.024 0.000 1.972 18 A HA -0.145 4.175 4.320 0.000 0.000 0.219 18 A C 1.822 179.561 177.584 0.258 0.000 1.169 18 A CA 1.464 53.564 52.037 0.105 0.000 0.635 18 A CB -0.804 18.276 19.000 0.132 0.000 0.810 18 A HN 0.737 nan 8.150 nan 0.000 0.446 19 W N -0.987 120.291 121.300 -0.037 0.000 2.465 19 W HA 0.228 4.888 4.660 0.000 0.000 0.268 19 W C 1.832 178.347 176.519 -0.007 0.000 1.242 19 W CA 0.710 58.046 57.345 -0.015 0.000 1.248 19 W CB -1.043 28.410 29.460 -0.011 0.000 1.118 19 W HN 0.653 nan 8.180 nan 0.000 0.587 20 G N -0.157 108.762 108.800 0.198 0.000 2.143 20 G HA2 -0.271 3.689 3.960 0.000 0.000 0.248 20 G HA3 -0.271 3.689 3.960 0.000 0.000 0.248 20 G C 0.564 175.535 174.900 0.120 0.000 0.991 20 G CA 0.545 45.712 45.100 0.112 0.000 0.689 20 G HN 0.703 nan 8.290 nan 0.000 0.522 21 V N -2.595 117.416 119.914 0.163 0.000 3.319 21 V HA 0.732 4.852 4.120 0.000 0.000 0.317 21 V C 0.590 176.777 176.094 0.154 0.000 1.411 21 V CA 0.065 62.479 62.300 0.191 0.000 1.112 21 V CB 0.701 32.717 31.823 0.322 0.000 1.031 21 V HN 0.566 nan 8.190 nan 0.000 0.448 22 L N 1.311 122.551 121.223 0.028 0.000 2.255 22 L HA 0.603 4.943 4.340 0.000 0.000 0.289 22 L C 1.026 177.866 176.870 -0.050 0.000 1.046 22 L CA 0.718 55.529 54.840 -0.049 0.000 0.816 22 L CB 1.431 43.366 42.059 -0.206 0.000 1.197 22 L HN 0.201 nan 8.230 nan 0.000 0.427 23 S N 2.580 118.272 115.700 -0.013 0.000 2.517 23 S HA 0.607 5.077 4.470 0.000 0.000 0.214 23 S C 0.542 174.888 174.600 -0.423 0.000 0.991 23 S CA 0.277 58.443 58.200 -0.057 0.000 0.906 23 S CB 0.326 63.637 63.200 0.186 0.000 0.789 23 S HN 0.897 nan 8.310 nan 0.000 0.513 24 G N 0.158 108.456 108.800 -0.837 0.000 2.430 24 G HA2 0.505 4.465 3.960 0.000 0.000 0.300 24 G HA3 0.505 4.465 3.960 0.000 0.000 0.300 24 G C -2.140 172.211 174.900 -0.915 0.000 1.330 24 G CA -0.503 43.836 45.100 -1.269 0.000 0.813 24 G HN 0.067 nan 8.290 nan 0.000 0.487 25 V N 0.315 119.875 119.914 -0.591 0.000 2.851 25 V HA 0.738 4.858 4.120 0.000 0.000 0.307 25 V C -0.165 175.886 176.094 -0.071 0.000 1.129 25 V CA -0.300 61.864 62.300 -0.226 0.000 0.932 25 V CB 2.135 33.833 31.823 -0.208 0.000 1.024 25 V HN 1.351 nan 8.190 nan 0.000 0.426 26 T N 0.052 114.625 114.554 0.032 0.000 2.797 26 T HA 0.807 5.157 4.350 0.000 0.000 0.279 26 T C -0.199 174.512 174.700 0.018 0.000 0.991 26 T CA -0.401 61.722 62.100 0.039 0.000 0.979 26 T CB 1.625 70.527 68.868 0.057 0.000 0.943 26 T HN 0.944 nan 8.240 nan 0.000 0.444 27 T N 0.260 114.827 114.554 0.021 0.000 2.888 27 T HA 0.819 5.169 4.350 0.000 0.000 0.288 27 T C -0.871 173.876 174.700 0.078 0.000 1.063 27 T CA -0.955 61.169 62.100 0.039 0.000 1.010 27 T CB 1.716 70.596 68.868 0.020 0.000 1.214 27 T HN 0.970 nan 8.240 nan 0.000 0.533 28 N N -1.174 117.588 118.700 0.103 0.000 2.708 28 N HA 0.504 5.244 4.740 0.000 0.000 0.257 28 N C -2.787 172.815 175.510 0.154 0.000 1.373 28 N CA -1.834 51.290 53.050 0.124 0.000 0.843 28 N CB 0.968 39.521 38.487 0.110 0.000 1.503 28 N HN 0.239 nan 8.380 nan 0.000 0.504 29 P HA -0.187 nan 4.420 nan 0.000 0.216 29 P C 0.819 178.202 177.300 0.138 0.000 1.154 29 P CA 2.083 65.277 63.100 0.157 0.000 0.865 29 P CB 0.036 31.788 31.700 0.087 0.000 0.789 30 T N -0.153 114.465 114.554 0.106 0.000 2.622 30 T HA -0.147 4.203 4.350 0.000 0.000 0.266 30 T C 1.747 176.508 174.700 0.103 0.000 1.047 30 T CA 1.262 63.416 62.100 0.091 0.000 1.159 30 T CB -1.124 67.791 68.868 0.078 0.000 0.863 30 T HN 0.070 nan 8.240 nan 0.000 0.422 31 L N 0.990 122.274 121.223 0.102 0.000 2.189 31 L HA -0.119 4.221 4.340 0.000 0.000 0.214 31 L C 2.565 179.508 176.870 0.122 0.000 1.097 31 L CA 0.739 55.635 54.840 0.093 0.000 0.764 31 L CB -0.748 41.358 42.059 0.078 0.000 0.900 31 L HN 0.176 nan 8.230 nan 0.000 0.436 32 V N -0.269 119.752 119.914 0.178 0.000 2.379 32 V HA -0.199 3.921 4.120 0.000 0.000 0.245 32 V C 2.740 179.013 176.094 0.299 0.000 1.044 32 V CA 1.629 64.090 62.300 0.268 0.000 1.036 32 V CB -0.783 31.284 31.823 0.405 0.000 0.664 32 V HN 0.460 nan 8.190 nan 0.000 0.453 33 A N 0.037 122.987 122.820 0.216 0.000 1.902 33 A HA -0.242 4.078 4.320 0.000 0.000 0.217 33 A C 2.270 179.942 177.584 0.146 0.000 1.181 33 A CA 1.982 54.120 52.037 0.168 0.000 0.623 33 A CB -0.445 18.611 19.000 0.094 0.000 0.818 33 A HN 0.544 nan 8.150 nan 0.000 0.443 34 K N -0.393 120.070 120.400 0.104 0.000 2.211 34 K HA 0.020 4.340 4.320 0.000 0.000 0.203 34 K C 2.179 178.803 176.600 0.040 0.000 1.050 34 K CA 0.890 57.216 56.287 0.065 0.000 0.945 34 K CB -0.227 32.302 32.500 0.050 0.000 0.732 34 K HN 0.464 nan 8.250 nan 0.000 0.451 35 A N 0.621 123.461 122.820 0.033 0.000 1.898 35 A HA -0.062 4.259 4.320 0.000 0.000 0.214 35 A C 1.840 179.326 177.584 -0.164 0.000 1.183 35 A CA 0.923 52.912 52.037 -0.079 0.000 0.622 35 A CB -0.518 18.415 19.000 -0.112 0.000 0.824 35 A HN 0.153 nan 8.150 nan 0.000 0.444 36 F N 0.333 120.207 119.950 -0.128 0.000 2.186 36 F HA -0.049 4.478 4.527 0.000 0.000 0.299 36 F C 2.742 178.501 175.800 -0.068 0.000 1.090 36 F CA 0.972 58.897 58.000 -0.125 0.000 1.307 36 F CB -0.321 38.621 39.000 -0.097 0.000 1.019 36 F HN 0.265 nan 8.300 nan 0.000 0.489 37 A N 0.060 122.962 122.820 0.138 0.000 1.845 37 A HA -0.117 4.203 4.320 0.000 0.000 0.215 37 A C 2.427 180.029 177.584 0.031 0.000 1.195 37 A CA 1.920 54.001 52.037 0.074 0.000 0.616 37 A CB -1.442 17.593 19.000 0.057 0.000 0.832 37 A HN 0.300 nan 8.150 nan 0.000 0.443 38 A N -0.319 122.504 122.820 0.006 0.000 1.940 38 A HA -0.214 4.106 4.320 0.000 0.000 0.219 38 A C 2.156 179.721 177.584 -0.031 0.000 1.176 38 A CA 2.198 54.225 52.037 -0.016 0.000 0.631 38 A CB -0.507 18.475 19.000 -0.031 0.000 0.814 38 A HN 0.601 nan 8.150 nan 0.000 0.446 39 K N -1.608 118.758 120.400 -0.057 0.000 2.002 39 K HA -0.005 4.315 4.320 0.000 0.000 0.209 39 K C 1.271 177.855 176.600 -0.028 0.000 1.048 39 K CA 1.784 58.024 56.287 -0.077 0.000 0.930 39 K CB -0.297 32.097 32.500 -0.176 0.000 0.714 39 K HN 0.753 nan 8.250 nan 0.000 0.438 40 G N 0.482 109.289 108.800 0.012 0.000 2.273 40 G HA2 -0.186 3.774 3.960 0.000 0.000 0.162 40 G HA3 -0.186 3.774 3.960 0.000 0.000 0.162 40 G C -0.277 174.662 174.900 0.065 0.000 1.006 40 G CA 0.116 45.234 45.100 0.030 0.000 0.704 40 G HN 0.469 nan 8.290 nan 0.000 0.487 41 E N 0.449 120.726 120.200 0.128 0.000 2.222 41 E HA 0.751 5.101 4.350 0.000 0.000 0.267 41 E C 0.102 176.842 176.600 0.232 0.000 0.963 41 E CA -0.345 56.173 56.400 0.196 0.000 0.837 41 E CB 1.595 31.459 29.700 0.274 0.000 1.183 41 E HN 0.617 nan 8.360 nan 0.000 0.403 42 A N 3.363 126.221 122.820 0.063 0.000 2.274 42 A HA 0.397 4.717 4.320 0.000 0.000 0.309 42 A C -0.421 176.943 177.584 -0.367 0.000 1.226 42 A CA -0.742 51.235 52.037 -0.100 0.000 0.853 42 A CB -0.019 18.938 19.000 -0.071 0.000 1.146 42 A HN 0.572 nan 8.150 nan 0.000 0.518 43 L N 2.370 123.114 121.223 -0.798 0.000 2.477 43 L HA 0.555 4.895 4.340 0.000 0.000 0.272 43 L C 0.521 177.124 176.870 -0.446 0.000 1.157 43 L CA 0.197 54.358 54.840 -1.131 0.000 0.889 43 L CB -0.451 40.826 42.059 -1.303 0.000 1.158 43 L HN 0.660 nan 8.230 nan 0.000 0.473 44 T N -1.264 113.123 114.554 -0.279 0.000 2.905 44 T HA 0.365 4.715 4.350 0.000 0.000 0.283 44 T C 0.703 175.382 174.700 -0.035 0.000 1.031 44 T CA -0.142 61.885 62.100 -0.122 0.000 1.002 44 T CB 1.381 70.213 68.868 -0.059 0.000 1.200 44 T HN 0.779 nan 8.240 nan 0.000 0.560 45 E N 0.013 120.201 120.200 -0.020 0.000 2.038 45 E HA -0.198 4.152 4.350 0.000 0.000 0.195 45 E C 1.809 178.483 176.600 0.122 0.000 1.000 45 E CA 1.399 57.816 56.400 0.029 0.000 0.803 45 E CB 0.009 29.711 29.700 0.004 0.000 0.750 45 E HN 0.644 nan 8.360 nan 0.000 0.448 46 E N -0.048 120.206 120.200 0.090 0.000 2.152 46 E HA -0.130 4.220 4.350 0.000 0.000 0.192 46 E C 1.881 178.572 176.600 0.151 0.000 0.983 46 E CA 0.863 57.328 56.400 0.108 0.000 0.818 46 E CB -0.156 29.586 29.700 0.071 0.000 0.758 46 E HN 0.341 nan 8.360 nan 0.000 0.467 47 A N 0.796 123.712 122.820 0.160 0.000 1.898 47 A HA -0.145 4.175 4.320 0.000 0.000 0.216 47 A C 2.051 179.884 177.584 0.415 0.000 1.181 47 A CA 0.946 53.138 52.037 0.258 0.000 0.620 47 A CB -0.751 18.365 19.000 0.193 0.000 0.819 47 A HN 0.243 nan 8.150 nan 0.000 0.442 48 F N 0.993 121.039 119.950 0.160 0.000 2.102 48 F HA -0.097 4.430 4.527 -0.000 0.000 0.298 48 F C 2.550 178.473 175.800 0.205 0.000 1.105 48 F CA 1.254 59.379 58.000 0.208 0.000 1.239 48 F CB -0.402 38.632 39.000 0.056 0.000 0.991 48 F HN 0.250 nan 8.300 nan 0.000 0.474 49 A N 0.231 123.218 122.820 0.279 0.000 1.877 49 A HA -0.075 4.245 4.320 0.000 0.000 0.216 49 A C 2.370 179.996 177.584 0.070 0.000 1.186 49 A CA 1.813 53.940 52.037 0.151 0.000 0.620 49 A CB -1.574 17.523 19.000 0.162 0.000 0.822 49 A HN 0.477 nan 8.150 nan 0.000 0.443 50 A N -1.474 121.408 122.820 0.105 0.000 2.015 50 A HA -0.112 4.208 4.320 0.000 0.000 0.219 50 A C 1.997 179.603 177.584 0.036 0.000 1.163 50 A CA 2.019 54.096 52.037 0.068 0.000 0.646 50 A CB -0.718 18.335 19.000 0.089 0.000 0.806 50 A HN 0.731 nan 8.150 nan 0.000 0.448 51 H N -0.130 118.906 119.070 -0.057 0.000 2.333 51 H HA 0.109 4.665 4.556 0.000 0.000 0.302 51 H C 1.749 176.948 175.328 -0.215 0.000 1.075 51 H CA 1.707 57.664 56.048 -0.153 0.000 1.348 51 H CB -0.205 29.461 29.762 -0.159 0.000 1.393 51 H HN 0.338 nan 8.280 nan 0.000 0.509 52 L N -0.313 120.746 121.223 -0.273 0.000 2.083 52 L HA -0.142 4.198 4.340 0.000 0.000 0.209 52 L C 2.668 179.358 176.870 -0.301 0.000 1.083 52 L CA 1.403 56.042 54.840 -0.336 0.000 0.752 52 L CB -0.315 41.563 42.059 -0.303 0.000 0.899 52 L HN 0.203 nan 8.230 nan 0.000 0.433 53 R N -0.028 120.342 120.500 -0.217 0.000 2.092 53 R HA -0.118 4.222 4.340 0.000 0.000 0.231 53 R C 2.343 178.467 176.300 -0.294 0.000 1.119 53 R CA 1.315 57.270 56.100 -0.243 0.000 0.970 53 R CB -0.219 30.043 30.300 -0.064 0.000 0.864 53 R HN 0.352 nan 8.270 nan 0.000 0.440 54 A N 0.517 123.188 122.820 -0.247 0.000 1.898 54 A HA -0.104 4.216 4.320 0.000 0.000 0.216 54 A C 2.084 179.486 177.584 -0.302 0.000 1.181 54 A CA 1.217 53.112 52.037 -0.238 0.000 0.620 54 A CB -0.461 18.414 19.000 -0.210 0.000 0.819 54 A HN 0.294 nan 8.150 nan 0.000 0.442 55 I N -0.334 120.000 120.570 -0.393 0.000 2.163 55 I HA -0.362 3.808 4.170 0.000 0.000 0.243 55 I C 2.586 178.511 176.117 -0.320 0.000 1.085 55 I CA 1.331 62.409 61.300 -0.371 0.000 1.347 55 I CB -0.726 37.031 38.000 -0.405 0.000 1.044 55 I HN 0.390 nan 8.210 nan 0.000 0.408 56 C N 0.839 119.914 119.300 -0.375 0.000 2.388 56 C HA -0.169 4.291 4.460 0.000 0.000 0.277 56 C C 2.767 177.573 174.990 -0.308 0.000 1.210 56 C CA 0.811 59.588 59.018 -0.401 0.000 1.743 56 C CB -1.106 26.159 27.740 -0.791 0.000 2.047 56 C HN 0.506 nan 8.230 nan 0.000 0.458 57 E N 0.589 120.602 120.200 -0.312 0.000 2.118 57 E HA -0.159 4.191 4.350 0.000 0.000 0.195 57 E C 2.141 178.657 176.600 -0.140 0.000 0.992 57 E CA 1.866 58.166 56.400 -0.168 0.000 0.804 57 E CB -0.867 28.755 29.700 -0.130 0.000 0.741 57 E HN 0.672 nan 8.360 nan 0.000 0.458 58 T N 1.148 115.599 114.554 -0.172 0.000 2.737 58 T HA -0.074 4.276 4.350 0.000 0.000 0.265 58 T C 2.226 176.836 174.700 -0.151 0.000 1.038 58 T CA 1.387 63.395 62.100 -0.153 0.000 1.144 58 T CB -0.246 68.515 68.868 -0.178 0.000 0.866 58 T HN -0.012 nan 8.240 nan 0.000 0.434 59 V N 0.654 120.460 119.914 -0.181 0.000 2.453 59 V HA 0.161 4.281 4.120 0.000 0.000 0.247 59 V C 2.156 178.165 176.094 -0.140 0.000 1.048 59 V CA 1.180 63.372 62.300 -0.181 0.000 1.049 59 V CB -1.471 30.214 31.823 -0.230 0.000 0.672 59 V HN 0.725 nan 8.190 nan 0.000 0.457 60 G N -0.044 108.682 108.800 -0.124 0.000 2.198 60 G HA2 -0.034 3.926 3.960 0.000 0.000 0.257 60 G HA3 -0.034 3.926 3.960 0.000 0.000 0.257 60 G C 0.290 175.146 174.900 -0.072 0.000 1.042 60 G CA 0.427 45.481 45.100 -0.076 0.000 0.791 60 G HN 1.151 nan 8.290 nan 0.000 0.502 61 G N -1.066 107.667 108.800 -0.112 0.000 2.788 61 G HA2 0.849 4.809 3.960 0.000 0.000 0.293 61 G HA3 0.849 4.809 3.960 0.000 0.000 0.293 61 G C -3.063 171.758 174.900 -0.132 0.000 1.392 61 G CA -0.468 44.561 45.100 -0.118 0.000 0.810 61 G HN 0.250 nan 8.290 nan 0.000 0.508 62 P HA 0.390 nan 4.420 nan 0.000 0.275 62 P C -0.711 176.481 177.300 -0.180 0.000 1.227 62 P CA -0.163 62.885 63.100 -0.086 0.000 0.781 62 P CB 1.783 33.489 31.700 0.011 0.000 0.906 63 V N 2.627 122.470 119.914 -0.117 0.000 2.487 63 V HA 0.220 4.340 4.120 0.000 0.000 0.298 63 V C 0.405 176.460 176.094 -0.066 0.000 1.028 63 V CA -0.421 61.802 62.300 -0.129 0.000 0.860 63 V CB 1.766 33.495 31.823 -0.155 0.000 0.991 63 V HN 0.499 nan 8.190 nan 0.000 0.427 64 S N 3.442 119.113 115.700 -0.047 0.000 2.513 64 S HA 0.738 5.208 4.470 0.000 0.000 0.276 64 S C 0.127 174.735 174.600 0.012 0.000 1.254 64 S CA -0.298 57.893 58.200 -0.014 0.000 1.053 64 S CB 1.240 64.435 63.200 -0.009 0.000 0.958 64 S HN 1.045 nan 8.310 nan 0.000 0.491 65 A N 3.130 125.977 122.820 0.044 0.000 2.335 65 A HA 0.508 4.828 4.320 0.000 0.000 0.304 65 A C -0.341 177.308 177.584 0.108 0.000 1.118 65 A CA -0.703 51.387 52.037 0.089 0.000 0.757 65 A CB 0.690 19.754 19.000 0.106 0.000 1.188 65 A HN 0.770 nan 8.150 nan 0.000 0.460 66 E N 1.606 121.880 120.200 0.124 0.000 2.360 66 E HA 0.361 4.711 4.350 0.000 0.000 0.269 66 E C 0.325 176.984 176.600 0.099 0.000 1.022 66 E CA -0.299 56.165 56.400 0.106 0.000 0.887 66 E CB 0.787 30.551 29.700 0.107 0.000 0.990 66 E HN 0.683 nan 8.360 nan 0.000 0.426 67 V N 1.870 121.827 119.914 0.072 0.000 3.083 67 V HA 0.269 4.389 4.120 0.000 0.000 0.306 67 V C 0.487 176.601 176.094 0.034 0.000 1.077 67 V CA -0.160 62.170 62.300 0.050 0.000 1.073 67 V CB 1.626 33.474 31.823 0.042 0.000 1.081 67 V HN 0.794 nan 8.190 nan 0.000 0.474 68 T N 0.981 115.542 114.554 0.012 0.000 2.978 68 T HA 0.444 4.794 4.350 0.000 0.000 0.248 68 T C 1.005 175.704 174.700 -0.002 0.000 1.018 68 T CA 0.621 62.721 62.100 0.000 0.000 1.026 68 T CB 0.280 69.133 68.868 -0.024 0.000 1.032 68 T HN 1.210 nan 8.240 nan 0.000 0.485 69 A N 1.632 124.451 122.820 -0.002 0.000 2.475 69 A HA 0.417 4.737 4.320 0.000 0.000 0.239 69 A C 1.060 178.645 177.584 0.001 0.000 1.087 69 A CA 0.075 52.110 52.037 -0.003 0.000 0.779 69 A CB 0.070 19.069 19.000 -0.002 0.000 1.036 69 A HN 0.417 nan 8.150 nan 0.000 0.506 70 L N -1.526 119.697 121.223 -0.001 0.000 2.749 70 L HA 0.346 4.686 4.340 0.000 0.000 0.242 70 L C 0.531 177.401 176.870 0.000 0.000 1.103 70 L CA 0.384 55.224 54.840 -0.000 0.000 0.906 70 L CB -0.834 41.223 42.059 -0.003 0.000 1.228 70 L HN 0.730 nan 8.230 nan 0.000 0.517 71 E N 0.407 120.607 120.200 0.000 0.000 2.191 71 E HA 0.671 5.021 4.350 0.000 0.000 0.278 71 E C 0.973 177.575 176.600 0.003 0.000 0.972 71 E CA -0.100 56.300 56.400 0.001 0.000 0.804 71 E CB 1.995 31.694 29.700 -0.001 0.000 1.110 71 E HN 0.043 nan 8.360 nan 0.000 0.394 72 A N 4.175 126.998 122.820 0.004 0.000 1.863 72 A HA -0.362 3.958 4.320 0.000 0.000 0.218 72 A C 1.882 179.470 177.584 0.007 0.000 1.233 72 A CA 2.325 54.366 52.037 0.007 0.000 0.655 72 A CB -1.003 18.001 19.000 0.006 0.000 0.839 72 A HN 0.912 nan 8.150 nan 0.000 0.454 73 E N -0.669 119.534 120.200 0.005 0.000 2.068 73 E HA -0.253 4.097 4.350 0.000 0.000 0.207 73 E C 2.364 178.967 176.600 0.005 0.000 1.032 73 E CA 1.344 57.747 56.400 0.005 0.000 0.839 73 E CB -0.424 29.278 29.700 0.002 0.000 0.758 73 E HN 0.656 nan 8.360 nan 0.000 0.457 74 A N 1.200 124.021 122.820 0.003 0.000 1.908 74 A HA -0.224 4.096 4.320 0.000 0.000 0.218 74 A C 2.217 179.804 177.584 0.005 0.000 1.181 74 A CA 1.875 53.913 52.037 0.001 0.000 0.627 74 A CB -0.602 18.396 19.000 -0.003 0.000 0.818 74 A HN 0.176 nan 8.150 nan 0.000 0.445 75 M N -0.693 118.912 119.600 0.008 0.000 2.202 75 M HA -0.131 4.349 4.480 0.000 0.000 0.262 75 M C 1.995 178.306 176.300 0.019 0.000 1.063 75 M CA 1.291 56.600 55.300 0.015 0.000 1.097 75 M CB -0.501 32.109 32.600 0.017 0.000 1.382 75 M HN 0.251 nan 8.290 nan 0.000 0.413 76 V N 0.255 120.179 119.914 0.016 0.000 2.323 76 V HA -0.161 3.959 4.120 0.000 0.000 0.244 76 V C 2.686 178.791 176.094 0.019 0.000 1.041 76 V CA 1.852 64.163 62.300 0.019 0.000 1.025 76 V CB -1.130 30.702 31.823 0.015 0.000 0.656 76 V HN 0.493 nan 8.190 nan 0.000 0.451 77 A N -0.133 122.695 122.820 0.014 0.000 1.877 77 A HA -0.287 4.033 4.320 0.000 0.000 0.216 77 A C 2.283 179.877 177.584 0.016 0.000 1.186 77 A CA 2.125 54.170 52.037 0.012 0.000 0.620 77 A CB -0.527 18.477 19.000 0.006 0.000 0.822 77 A HN 0.624 nan 8.150 nan 0.000 0.443 78 E N -0.619 119.590 120.200 0.014 0.000 2.150 78 E HA -0.074 4.276 4.350 0.000 0.000 0.193 78 E C 2.002 178.623 176.600 0.036 0.000 0.985 78 E CA 0.913 57.323 56.400 0.018 0.000 0.814 78 E CB -0.393 29.313 29.700 0.009 0.000 0.752 78 E HN 0.510 nan 8.360 nan 0.000 0.466 79 G N 0.769 109.591 108.800 0.037 0.000 2.402 79 G HA2 -0.248 3.712 3.960 0.000 0.000 0.216 79 G HA3 -0.248 3.712 3.960 0.000 0.000 0.216 79 G C 1.614 176.543 174.900 0.048 0.000 1.162 79 G CA 0.541 45.669 45.100 0.047 0.000 0.777 79 G HN 0.161 nan 8.290 nan 0.000 0.539 80 R N -0.068 120.455 120.500 0.038 0.000 2.096 80 R HA 0.031 4.371 4.340 0.000 0.000 0.235 80 R C 2.790 179.115 176.300 0.043 0.000 1.127 80 R CA 1.023 57.145 56.100 0.036 0.000 0.968 80 R CB -0.215 30.101 30.300 0.027 0.000 0.861 80 R HN 0.274 nan 8.270 nan 0.000 0.440 81 R N 0.453 120.980 120.500 0.046 0.000 2.066 81 R HA -0.066 4.274 4.340 0.000 0.000 0.232 81 R C 2.357 178.706 176.300 0.082 0.000 1.131 81 R CA 1.224 57.358 56.100 0.056 0.000 0.955 81 R CB -0.405 29.924 30.300 0.048 0.000 0.851 81 R HN 0.180 nan 8.270 nan 0.000 0.432 82 L N 0.224 121.503 121.223 0.094 0.000 2.012 82 L HA -0.195 4.145 4.340 0.000 0.000 0.210 82 L C 2.683 179.612 176.870 0.098 0.000 1.073 82 L CA 1.375 56.288 54.840 0.122 0.000 0.748 82 L CB -0.622 41.512 42.059 0.126 0.000 0.891 82 L HN 0.276 nan 8.230 nan 0.000 0.431 83 A N -0.131 122.736 122.820 0.077 0.000 1.972 83 A HA -0.156 4.164 4.320 0.000 0.000 0.219 83 A C 2.465 180.082 177.584 0.056 0.000 1.169 83 A CA 1.692 53.768 52.037 0.065 0.000 0.635 83 A CB -0.607 18.424 19.000 0.052 0.000 0.810 83 A HN 0.428 nan 8.150 nan 0.000 0.446 84 A N -0.218 122.635 122.820 0.055 0.000 2.014 84 A HA 0.049 4.369 4.320 0.000 0.000 0.218 84 A C 2.008 179.627 177.584 0.057 0.000 1.163 84 A CA 1.090 53.154 52.037 0.044 0.000 0.652 84 A CB -0.536 18.489 19.000 0.041 0.000 0.808 84 A HN 0.502 nan 8.150 nan 0.000 0.449 85 I N -1.563 119.059 120.570 0.087 0.000 2.163 85 I HA -0.159 4.011 4.170 0.000 0.000 0.243 85 I C 1.290 177.497 176.117 0.150 0.000 1.085 85 I CA 1.344 62.710 61.300 0.110 0.000 1.347 85 I CB -0.141 37.930 38.000 0.119 0.000 1.044 85 I HN 0.481 nan 8.210 nan 0.000 0.408 86 H N -0.415 118.662 119.070 0.012 0.000 3.037 86 H HA 0.165 4.721 4.556 0.000 0.000 0.336 86 H C -2.277 173.053 175.328 0.004 0.000 1.323 86 H CA -1.068 54.979 56.048 -0.001 0.000 1.159 86 H CB 2.466 32.215 29.762 -0.021 0.000 1.882 86 H HN -0.274 nan 8.280 nan 0.000 0.535 87 P HA 0.031 nan 4.420 nan 0.000 0.245 87 P C 0.163 177.486 177.300 0.039 0.000 1.212 87 P CA 0.545 63.567 63.100 -0.130 0.000 0.774 87 P CB 0.573 32.144 31.700 -0.215 0.000 0.999 88 N N -0.325 118.542 118.700 0.279 0.000 2.325 88 N HA 0.136 4.876 4.740 0.000 0.000 0.182 88 N C 0.771 176.357 175.510 0.126 0.000 1.088 88 N CA 0.016 53.200 53.050 0.222 0.000 0.879 88 N CB -0.172 38.463 38.487 0.247 0.000 0.983 88 N HN 0.191 nan 8.380 nan 0.000 0.471 89 I N 1.318 121.970 120.570 0.137 0.000 2.598 89 I HA -0.003 4.167 4.170 0.000 0.000 0.284 89 I C -0.285 175.874 176.117 0.071 0.000 1.140 89 I CA -0.064 61.280 61.300 0.074 0.000 1.420 89 I CB 0.598 38.647 38.000 0.082 0.000 1.387 89 I HN -0.259 nan 8.210 nan 0.000 0.553 90 V N 7.706 127.649 119.914 0.049 0.000 2.417 90 V HA 0.248 4.368 4.120 0.000 0.000 0.291 90 V C 0.140 176.271 176.094 0.062 0.000 1.024 90 V CA -0.752 61.588 62.300 0.066 0.000 0.861 90 V CB 1.732 33.565 31.823 0.016 0.000 0.985 90 V HN 0.358 nan 8.190 nan 0.000 0.436 91 V N 4.813 124.776 119.914 0.081 0.000 2.530 91 V HA 0.265 4.385 4.120 0.000 0.000 0.282 91 V C 0.309 176.449 176.094 0.076 0.000 1.048 91 V CA -0.424 61.922 62.300 0.077 0.000 0.997 91 V CB 1.154 33.021 31.823 0.074 0.000 0.987 91 V HN 0.815 nan 8.190 nan 0.000 0.477 92 K N 5.354 125.797 120.400 0.072 0.000 2.263 92 K HA 0.616 4.936 4.320 0.000 0.000 0.272 92 K C -1.187 175.454 176.600 0.069 0.000 1.033 92 K CA -0.457 55.873 56.287 0.071 0.000 0.884 92 K CB 0.715 33.257 32.500 0.071 0.000 1.107 92 K HN 0.593 nan 8.250 nan 0.000 0.460 93 L N 5.972 127.234 121.223 0.065 0.000 2.333 93 L HA 0.578 4.918 4.340 0.000 0.000 0.269 93 L C -2.162 174.736 176.870 0.046 0.000 1.010 93 L CA -2.432 52.439 54.840 0.052 0.000 0.818 93 L CB 2.002 44.089 42.059 0.046 0.000 1.306 93 L HN 0.576 nan 8.230 nan 0.000 0.430 94 P HA 0.097 nan 4.420 nan 0.000 0.285 94 P C -0.687 176.624 177.300 0.018 0.000 1.259 94 P CA -0.372 62.741 63.100 0.021 0.000 0.794 94 P CB 0.933 32.642 31.700 0.015 0.000 0.940 95 T N 3.149 117.711 114.554 0.014 0.000 3.182 95 T HA 0.289 4.639 4.350 0.000 0.000 0.274 95 T C 0.684 175.392 174.700 0.014 0.000 0.997 95 T CA 0.248 62.357 62.100 0.015 0.000 1.082 95 T CB -0.971 67.904 68.868 0.012 0.000 1.005 95 T HN 0.564 nan 8.240 nan 0.000 0.688 96 T N -0.724 113.836 114.554 0.011 0.000 2.838 96 T HA 0.441 4.791 4.350 0.000 0.000 0.292 96 T C 0.995 175.698 174.700 0.006 0.000 1.113 96 T CA -1.058 61.046 62.100 0.007 0.000 1.008 96 T CB 1.717 70.588 68.868 0.004 0.000 1.259 96 T HN 0.227 nan 8.240 nan 0.000 0.520 97 E N 0.281 120.483 120.200 0.003 0.000 2.070 97 E HA -0.209 4.141 4.350 0.000 0.000 0.197 97 E C 1.911 178.513 176.600 0.004 0.000 1.004 97 E CA 1.632 58.033 56.400 0.002 0.000 0.805 97 E CB -0.014 29.686 29.700 -0.000 0.000 0.744 97 E HN 0.595 nan 8.360 nan 0.000 0.451 98 E N -0.046 120.157 120.200 0.004 0.000 2.051 98 E HA -0.136 4.214 4.350 0.000 0.000 0.192 98 E C 2.272 178.877 176.600 0.010 0.000 0.991 98 E CA 1.132 57.535 56.400 0.006 0.000 0.799 98 E CB -0.653 29.050 29.700 0.004 0.000 0.748 98 E HN 0.373 nan 8.360 nan 0.000 0.449 99 G N 1.285 110.092 108.800 0.011 0.000 2.469 99 G HA2 -0.249 3.711 3.960 0.000 0.000 0.220 99 G HA3 -0.249 3.711 3.960 0.000 0.000 0.220 99 G C 1.609 176.519 174.900 0.017 0.000 1.136 99 G CA 0.645 45.755 45.100 0.017 0.000 0.759 99 G HN 0.147 nan 8.290 nan 0.000 0.562 100 L N 0.495 121.726 121.223 0.014 0.000 2.046 100 L HA 0.032 4.372 4.340 0.000 0.000 0.208 100 L C 2.833 179.710 176.870 0.012 0.000 1.077 100 L CA 1.674 56.521 54.840 0.012 0.000 0.747 100 L CB -0.491 41.573 42.059 0.009 0.000 0.896 100 L HN 0.200 nan 8.230 nan 0.000 0.432 101 K N -1.135 119.271 120.400 0.010 0.000 2.057 101 K HA -0.112 4.208 4.320 0.000 0.000 0.207 101 K C 2.110 178.717 176.600 0.012 0.000 1.049 101 K CA 1.283 57.576 56.287 0.009 0.000 0.931 101 K CB -0.343 32.161 32.500 0.007 0.000 0.714 101 K HN 0.333 nan 8.250 nan 0.000 0.440 102 A N 1.278 124.107 122.820 0.014 0.000 1.858 102 A HA -0.232 4.088 4.320 0.000 0.000 0.216 102 A C 2.435 180.032 177.584 0.021 0.000 1.190 102 A CA 1.705 53.753 52.037 0.018 0.000 0.617 102 A CB -1.290 17.722 19.000 0.020 0.000 0.827 102 A HN 0.556 nan 8.150 nan 0.000 0.443 103 C N -0.495 118.819 119.300 0.024 0.000 2.401 103 C HA -0.154 4.306 4.460 0.000 0.000 0.276 103 C C 2.662 177.665 174.990 0.021 0.000 1.233 103 C CA 2.058 61.092 59.018 0.027 0.000 1.753 103 C CB -1.001 26.756 27.740 0.027 0.000 2.029 103 C HN 0.582 nan 8.230 nan 0.000 0.478 104 K N 0.822 121.231 120.400 0.016 0.000 2.057 104 K HA -0.124 4.196 4.320 0.000 0.000 0.207 104 K C 2.319 178.926 176.600 0.012 0.000 1.049 104 K CA 1.800 58.094 56.287 0.012 0.000 0.931 104 K CB -0.564 31.942 32.500 0.009 0.000 0.714 104 K HN 0.596 nan 8.250 nan 0.000 0.440 105 R N 0.030 120.538 120.500 0.013 0.000 2.064 105 R HA 0.022 4.362 4.340 0.000 0.000 0.228 105 R C 2.272 178.582 176.300 0.016 0.000 1.144 105 R CA 1.695 57.803 56.100 0.013 0.000 0.932 105 R CB -0.671 29.637 30.300 0.013 0.000 0.833 105 R HN 0.181 nan 8.270 nan 0.000 0.429 106 L N 0.569 121.805 121.223 0.021 0.000 1.997 106 L HA -0.274 4.066 4.340 0.000 0.000 0.216 106 L C 2.604 179.490 176.870 0.027 0.000 1.074 106 L CA 2.009 56.865 54.840 0.026 0.000 0.763 106 L CB -0.758 41.321 42.059 0.034 0.000 0.890 106 L HN 0.456 nan 8.230 nan 0.000 0.434 107 S N -0.273 115.443 115.700 0.026 0.000 2.419 107 S HA -0.130 4.340 4.470 0.000 0.000 0.233 107 S C 2.047 176.656 174.600 0.015 0.000 1.016 107 S CA 0.800 59.013 58.200 0.022 0.000 0.974 107 S CB -0.395 62.816 63.200 0.018 0.000 0.786 107 S HN 0.375 nan 8.310 nan 0.000 0.492 108 A N 1.926 124.754 122.820 0.013 0.000 2.014 108 A HA 0.049 4.369 4.320 0.000 0.000 0.218 108 A C 1.872 179.462 177.584 0.010 0.000 1.163 108 A CA 0.927 52.970 52.037 0.009 0.000 0.652 108 A CB -0.402 18.603 19.000 0.008 0.000 0.808 108 A HN 0.697 nan 8.150 nan 0.000 0.449 109 E N -0.737 119.471 120.200 0.013 0.000 2.403 109 E HA 0.284 4.634 4.350 0.000 0.000 0.187 109 E C 1.042 177.652 176.600 0.015 0.000 1.073 109 E CA 0.191 56.599 56.400 0.013 0.000 0.888 109 E CB -0.292 29.417 29.700 0.015 0.000 1.035 109 E HN 0.687 nan 8.360 nan 0.000 0.471 110 G N 1.687 110.496 108.800 0.015 0.000 2.184 110 G HA2 -0.318 3.642 3.960 0.000 0.000 0.264 110 G HA3 -0.318 3.642 3.960 0.000 0.000 0.264 110 G C 0.349 175.265 174.900 0.026 0.000 0.975 110 G CA 0.037 45.147 45.100 0.017 0.000 0.642 110 G HN 0.316 nan 8.290 nan 0.000 0.536 111 I N 1.136 121.726 120.570 0.032 0.000 2.474 111 I HA 0.246 4.416 4.170 0.000 0.000 0.287 111 I C 0.766 176.919 176.117 0.060 0.000 1.048 111 I CA -0.330 60.998 61.300 0.046 0.000 1.383 111 I CB 0.962 38.989 38.000 0.046 0.000 1.412 111 I HN -0.072 nan 8.210 nan 0.000 0.531 112 K N 5.263 125.715 120.400 0.086 0.000 2.297 112 K HA 0.434 4.754 4.320 0.000 0.000 0.286 112 K C -0.881 175.808 176.600 0.148 0.000 1.053 112 K CA -0.436 55.926 56.287 0.125 0.000 0.940 112 K CB 1.511 34.127 32.500 0.193 0.000 1.019 112 K HN 0.323 nan 8.250 nan 0.000 0.475 113 V N 3.069 123.069 119.914 0.143 0.000 2.483 113 V HA 0.187 4.307 4.120 0.000 0.000 0.295 113 V C -0.083 176.138 176.094 0.212 0.000 1.035 113 V CA -0.941 61.443 62.300 0.139 0.000 0.896 113 V CB 1.523 33.398 31.823 0.087 0.000 0.986 113 V HN 0.781 nan 8.190 nan 0.000 0.447 114 N N 4.363 123.168 118.700 0.176 0.000 2.469 114 N HA 0.377 5.117 4.740 0.000 0.000 0.253 114 N C -0.682 174.895 175.510 0.112 0.000 0.970 114 N CA -0.820 52.334 53.050 0.175 0.000 0.940 114 N CB 0.670 39.205 38.487 0.079 0.000 1.128 114 N HN 0.487 nan 8.380 nan 0.000 0.503 115 M N 2.465 122.126 119.600 0.102 0.000 2.120 115 M HA 0.175 4.655 4.480 0.000 0.000 0.354 115 M C 0.553 176.895 176.300 0.070 0.000 1.287 115 M CA -0.032 55.309 55.300 0.069 0.000 1.103 115 M CB 0.319 32.949 32.600 0.049 0.000 1.623 115 M HN 0.470 nan 8.290 nan 0.000 0.471 116 T N 2.169 116.767 114.554 0.073 0.000 2.870 116 T HA 0.630 4.980 4.350 0.000 0.000 0.277 116 T C 0.099 174.791 174.700 -0.012 0.000 1.000 116 T CA -0.415 61.753 62.100 0.114 0.000 0.982 116 T CB 0.617 69.603 68.868 0.197 0.000 1.249 116 T HN 0.567 nan 8.240 nan 0.000 0.589 117 L N 0.494 121.598 121.223 -0.199 0.000 3.597 117 L HA -0.102 4.238 4.340 0.000 0.000 0.440 117 L C -0.369 176.298 176.870 -0.339 0.000 1.277 117 L CA 0.661 55.212 54.840 -0.482 0.000 0.852 117 L CB -1.895 40.070 42.059 -0.156 0.000 1.708 117 L HN 0.504 nan 8.230 nan 0.000 0.885 118 I N -0.644 119.644 120.570 -0.470 0.000 2.336 118 I HA 0.223 4.393 4.170 0.000 0.000 0.292 118 I C 0.801 176.569 176.117 -0.583 0.000 0.991 118 I CA -0.127 60.996 61.300 -0.295 0.000 1.227 118 I CB 0.709 38.636 38.000 -0.122 0.000 1.366 118 I HN 0.064 nan 8.210 nan 0.000 0.466 119 F N 3.191 123.117 119.950 -0.039 0.000 2.798 119 F HA 0.157 4.684 4.527 0.000 0.000 0.328 119 F C 0.767 176.531 175.800 -0.059 0.000 1.098 119 F CA -0.286 57.686 58.000 -0.047 0.000 1.172 119 F CB 0.563 39.509 39.000 -0.092 0.000 1.072 119 F HN 0.409 nan 8.300 nan 0.000 0.555 120 S N -0.637 115.106 115.700 0.072 0.000 2.564 120 S HA 0.739 5.209 4.470 0.000 0.000 0.274 120 S C 0.562 175.168 174.600 0.010 0.000 1.124 120 S CA -0.255 57.961 58.200 0.026 0.000 0.869 120 S CB 1.774 64.980 63.200 0.010 0.000 1.105 120 S HN 0.025 nan 8.310 nan 0.000 0.472 121 A N 2.037 124.861 122.820 0.006 0.000 2.019 121 A HA -0.052 4.268 4.320 0.000 0.000 0.219 121 A C 1.849 179.434 177.584 0.002 0.000 1.164 121 A CA 1.440 53.479 52.037 0.004 0.000 0.644 121 A CB -0.993 18.011 19.000 0.008 0.000 0.805 121 A HN 0.807 nan 8.150 nan 0.000 0.449 122 N N -0.008 118.693 118.700 0.002 0.000 2.188 122 N HA -0.143 4.597 4.740 0.000 0.000 0.184 122 N C 1.847 177.359 175.510 0.003 0.000 1.018 122 N CA 1.389 54.440 53.050 0.001 0.000 0.858 122 N CB -0.382 38.104 38.487 -0.001 0.000 0.989 122 N HN 0.664 nan 8.380 nan 0.000 0.426 123 Q N 0.241 120.045 119.800 0.006 0.000 2.119 123 Q HA 0.045 4.385 4.340 0.000 0.000 0.201 123 Q C 2.039 178.040 176.000 0.002 0.000 0.972 123 Q CA 1.295 57.103 55.803 0.008 0.000 0.847 123 Q CB -0.098 28.650 28.738 0.017 0.000 0.903 123 Q HN 0.371 nan 8.270 nan 0.000 0.433 124 A N 0.971 123.790 122.820 -0.002 0.000 1.902 124 A HA -0.175 4.145 4.320 0.000 0.000 0.217 124 A C 2.034 179.616 177.584 -0.003 0.000 1.181 124 A CA 1.144 53.178 52.037 -0.004 0.000 0.623 124 A CB -0.547 18.448 19.000 -0.008 0.000 0.818 124 A HN 0.353 nan 8.150 nan 0.000 0.443 125 L N -0.316 120.906 121.223 -0.002 0.000 2.093 125 L HA -0.049 4.291 4.340 0.000 0.000 0.208 125 L C 2.158 179.027 176.870 -0.002 0.000 1.085 125 L CA 1.542 56.380 54.840 -0.003 0.000 0.755 125 L CB -0.442 41.616 42.059 -0.002 0.000 0.904 125 L HN 0.390 nan 8.230 nan 0.000 0.435 126 L N -0.749 120.474 121.223 0.000 0.000 2.072 126 L HA -0.103 4.237 4.340 0.000 0.000 0.205 126 L C 2.703 179.575 176.870 0.003 0.000 1.079 126 L CA 1.011 55.852 54.840 0.002 0.000 0.752 126 L CB -1.010 41.051 42.059 0.003 0.000 0.906 126 L HN 0.352 nan 8.230 nan 0.000 0.436 127 A N 0.388 123.211 122.820 0.005 0.000 1.865 127 A HA -0.226 4.094 4.320 0.000 0.000 0.217 127 A C 2.557 180.143 177.584 0.004 0.000 1.191 127 A CA 1.974 54.016 52.037 0.009 0.000 0.623 127 A CB -0.841 18.166 19.000 0.013 0.000 0.826 127 A HN 0.395 nan 8.150 nan 0.000 0.444 128 A N -0.888 121.931 122.820 -0.002 0.000 1.908 128 A HA -0.180 4.140 4.320 0.000 0.000 0.218 128 A C 2.157 179.735 177.584 -0.010 0.000 1.181 128 A CA 1.626 53.656 52.037 -0.011 0.000 0.627 128 A CB -0.458 18.533 19.000 -0.015 0.000 0.818 128 A HN 0.353 nan 8.150 nan 0.000 0.445 129 R N -0.472 120.024 120.500 -0.006 0.000 2.280 129 R HA 0.073 4.413 4.340 0.000 0.000 0.207 129 R C 1.849 178.148 176.300 -0.003 0.000 1.043 129 R CA 0.992 57.089 56.100 -0.005 0.000 1.006 129 R CB -0.871 29.427 30.300 -0.003 0.000 0.885 129 R HN 0.525 nan 8.270 nan 0.000 0.467 130 A N -0.655 122.165 122.820 0.000 0.000 2.251 130 A HA 0.302 4.622 4.320 0.000 0.000 0.209 130 A C 1.271 178.858 177.584 0.004 0.000 1.187 130 A CA 0.841 52.880 52.037 0.004 0.000 0.823 130 A CB 0.162 19.167 19.000 0.008 0.000 0.846 130 A HN 0.352 nan 8.150 nan 0.000 0.486 131 G N -1.955 106.844 108.800 -0.002 0.000 2.179 131 G HA2 0.142 4.102 3.960 0.000 0.000 0.220 131 G HA3 0.142 4.102 3.960 0.000 0.000 0.220 131 G C 0.502 175.399 174.900 -0.005 0.000 0.990 131 G CA 0.125 45.222 45.100 -0.005 0.000 0.646 131 G HN 1.549 nan 8.290 nan 0.000 0.517 132 A N 0.186 123.007 122.820 0.001 0.000 2.547 132 A HA 0.622 4.942 4.320 0.000 0.000 0.233 132 A C 1.504 179.067 177.584 -0.036 0.000 1.067 132 A CA 1.526 53.569 52.037 0.010 0.000 0.763 132 A CB 0.377 19.391 19.000 0.024 0.000 1.007 132 A HN 0.957 nan 8.150 nan 0.000 0.506 133 S N -0.513 115.160 115.700 -0.045 0.000 2.497 133 S HA 0.261 4.731 4.470 0.000 0.000 0.221 133 S C -0.575 173.718 174.600 -0.512 0.000 1.037 133 S CA 0.587 58.622 58.200 -0.274 0.000 0.920 133 S CB -0.036 62.998 63.200 -0.276 0.000 0.800 133 S HN 0.640 nan 8.310 nan 0.000 0.505 134 Y N 0.464 120.765 120.300 0.002 0.000 2.534 134 Y HA 0.594 5.144 4.550 0.000 0.000 0.345 134 Y C -0.565 175.326 175.900 -0.014 0.000 1.031 134 Y CA -1.598 56.494 58.100 -0.013 0.000 1.022 134 Y CB 1.429 39.880 38.460 -0.015 0.000 1.292 134 Y HN -0.120 nan 8.280 nan 0.000 0.459 135 V N -1.090 118.899 119.914 0.125 0.000 2.656 135 V HA 0.834 4.954 4.120 0.000 0.000 0.307 135 V C -0.643 175.472 176.094 0.035 0.000 1.051 135 V CA -0.850 61.486 62.300 0.060 0.000 0.893 135 V CB 1.804 33.639 31.823 0.019 0.000 0.999 135 V HN 0.729 nan 8.190 nan 0.000 0.426 136 S N 5.694 121.411 115.700 0.028 0.000 2.542 136 S HA 0.495 4.965 4.470 0.000 0.000 0.245 136 S C -2.638 171.972 174.600 0.017 0.000 1.325 136 S CA -0.887 57.305 58.200 -0.012 0.000 1.176 136 S CB 1.087 64.281 63.200 -0.011 0.000 1.045 136 S HN 0.847 nan 8.310 nan 0.000 0.481 137 P HA 0.294 nan 4.420 nan 0.000 0.275 137 P C -1.046 176.216 177.300 -0.063 0.000 1.228 137 P CA -0.443 62.613 63.100 -0.074 0.000 0.786 137 P CB 0.451 32.101 31.700 -0.083 0.000 0.927 138 F N 2.370 122.049 119.950 -0.453 0.000 2.303 138 F HA 0.160 4.687 4.527 0.000 0.000 0.368 138 F C 1.406 177.121 175.800 -0.143 0.000 1.105 138 F CA -0.401 57.426 58.000 -0.289 0.000 1.153 138 F CB 0.183 39.014 39.000 -0.281 0.000 1.362 138 F HN 0.074 nan 8.300 nan 0.000 0.511 139 L N 2.644 123.810 121.223 -0.096 0.000 1.994 139 L HA -0.071 4.269 4.340 0.000 0.000 0.208 139 L C 2.584 179.433 176.870 -0.036 0.000 1.071 139 L CA 2.108 56.883 54.840 -0.108 0.000 0.745 139 L CB -1.249 40.607 42.059 -0.337 0.000 0.892 139 L HN 0.703 nan 8.230 nan 0.000 0.431 140 G N -0.768 107.958 108.800 -0.124 0.000 2.476 140 G HA2 -0.280 3.680 3.960 0.000 0.000 0.218 140 G HA3 -0.280 3.680 3.960 0.000 0.000 0.218 140 G C 1.783 176.780 174.900 0.162 0.000 1.164 140 G CA 0.760 45.881 45.100 0.035 0.000 0.768 140 G HN 0.299 nan 8.290 nan 0.000 0.560 141 R N -0.280 120.362 120.500 0.236 0.000 2.159 141 R HA -0.024 4.316 4.340 0.000 0.000 0.237 141 R C 2.576 179.014 176.300 0.231 0.000 1.131 141 R CA 0.991 57.249 56.100 0.264 0.000 0.982 141 R CB -0.376 30.168 30.300 0.406 0.000 0.868 141 R HN 0.351 nan 8.270 nan 0.000 0.453 142 V N 1.293 121.369 119.914 0.270 0.000 2.323 142 V HA -0.191 3.929 4.120 0.000 0.000 0.244 142 V C 1.597 177.837 176.094 0.242 0.000 1.041 142 V CA 1.745 64.191 62.300 0.243 0.000 1.025 142 V CB -0.332 31.644 31.823 0.255 0.000 0.656 142 V HN 0.252 nan 8.190 nan 0.000 0.451 143 D N 0.139 120.675 120.400 0.228 0.000 2.221 143 D HA -0.176 4.464 4.640 0.000 0.000 0.204 143 D C 1.769 178.180 176.300 0.185 0.000 0.982 143 D CA 1.277 55.409 54.000 0.221 0.000 0.857 143 D CB -0.222 40.726 40.800 0.248 0.000 0.934 143 D HN 0.426 nan 8.370 nan 0.000 0.475 144 D N 0.867 121.369 120.400 0.170 0.000 2.117 144 D HA -0.105 4.535 4.640 0.000 0.000 0.197 144 D C 1.951 178.326 176.300 0.126 0.000 0.987 144 D CA 0.549 54.629 54.000 0.133 0.000 0.829 144 D CB -0.221 40.649 40.800 0.116 0.000 0.961 144 D HN 0.444 nan 8.370 nan 0.000 0.460 145 I N -2.477 118.183 120.570 0.151 0.000 3.764 145 I HA 0.203 4.373 4.170 0.000 0.000 0.312 145 I C -0.143 176.135 176.117 0.269 0.000 1.340 145 I CA -0.094 61.310 61.300 0.173 0.000 1.195 145 I CB -0.023 38.061 38.000 0.139 0.000 1.068 145 I HN -0.277 nan 8.210 nan 0.000 0.421 146 S N -0.627 115.193 115.700 0.201 0.000 3.490 146 S HA -0.164 4.306 4.470 0.000 0.000 0.301 146 S C -0.189 174.463 174.600 0.086 0.000 1.233 146 S CA 0.947 59.221 58.200 0.122 0.000 0.914 146 S CB -1.622 61.601 63.200 0.039 0.000 1.047 146 S HN 0.810 nan 8.310 nan 0.000 0.602 147 W N 1.150 122.483 121.300 0.055 0.000 2.578 147 W HA 0.594 5.254 4.660 0.000 0.000 0.364 147 W C 0.104 176.668 176.519 0.075 0.000 1.144 147 W CA -0.505 56.874 57.345 0.058 0.000 1.242 147 W CB 0.361 29.855 29.460 0.058 0.000 1.382 147 W HN -0.011 nan 8.180 nan 0.000 0.625 148 D N 0.389 120.980 120.400 0.319 0.000 2.365 148 D HA 0.177 4.817 4.640 0.000 0.000 0.237 148 D C 1.296 177.735 176.300 0.232 0.000 1.190 148 D CA 0.184 54.317 54.000 0.221 0.000 0.867 148 D CB 1.171 42.063 40.800 0.153 0.000 1.050 148 D HN 0.525 nan 8.370 nan 0.000 0.491 149 G N 2.890 111.817 108.800 0.213 0.000 2.448 149 G HA2 -0.188 3.772 3.960 0.000 0.000 0.219 149 G HA3 -0.188 3.772 3.960 0.000 0.000 0.219 149 G C 1.367 176.339 174.900 0.121 0.000 1.127 149 G CA 0.642 45.841 45.100 0.165 0.000 0.766 149 G HN 0.582 nan 8.290 nan 0.000 0.552 150 G N 0.582 109.465 108.800 0.137 0.000 2.422 150 G HA2 -0.130 3.830 3.960 0.000 0.000 0.218 150 G HA3 -0.130 3.830 3.960 0.000 0.000 0.218 150 G C 1.579 176.532 174.900 0.089 0.000 1.140 150 G CA 1.206 46.369 45.100 0.105 0.000 0.775 150 G HN 0.483 nan 8.290 nan 0.000 0.545 151 E N 0.394 120.661 120.200 0.112 0.000 2.106 151 E HA -0.100 4.250 4.350 0.000 0.000 0.192 151 E C 2.289 178.944 176.600 0.092 0.000 0.984 151 E CA 0.812 57.277 56.400 0.108 0.000 0.806 151 E CB -0.410 29.380 29.700 0.150 0.000 0.750 151 E HN 0.352 nan 8.360 nan 0.000 0.458 152 L N -0.265 121.016 121.223 0.097 0.000 2.109 152 L HA 0.022 4.362 4.340 0.000 0.000 0.207 152 L C 2.095 178.986 176.870 0.036 0.000 1.086 152 L CA 1.328 56.208 54.840 0.066 0.000 0.760 152 L CB -0.606 41.497 42.059 0.073 0.000 0.910 152 L HN 0.299 nan 8.230 nan 0.000 0.437 153 L N 0.009 121.250 121.223 0.030 0.000 2.046 153 L HA -0.150 4.190 4.340 0.000 0.000 0.208 153 L C 2.736 179.614 176.870 0.013 0.000 1.077 153 L CA 1.729 56.573 54.840 0.007 0.000 0.747 153 L CB -0.884 41.173 42.059 -0.002 0.000 0.896 153 L HN 0.377 nan 8.230 nan 0.000 0.432 154 R N -0.445 120.072 120.500 0.029 0.000 2.096 154 R HA -0.168 4.172 4.340 0.000 0.000 0.235 154 R C 2.115 178.430 176.300 0.024 0.000 1.127 154 R CA 1.774 57.891 56.100 0.028 0.000 0.968 154 R CB -0.107 30.217 30.300 0.039 0.000 0.861 154 R HN 0.547 nan 8.270 nan 0.000 0.440 155 E N -0.016 120.201 120.200 0.029 0.000 2.107 155 E HA -0.111 4.239 4.350 0.000 0.000 0.191 155 E C 2.062 178.670 176.600 0.013 0.000 0.982 155 E CA 0.955 57.370 56.400 0.024 0.000 0.809 155 E CB 0.019 29.737 29.700 0.031 0.000 0.756 155 E HN 0.377 nan 8.360 nan 0.000 0.459 156 I N 0.558 121.133 120.570 0.008 0.000 2.252 156 I HA -0.230 3.940 4.170 0.000 0.000 0.245 156 I C 2.308 178.423 176.117 -0.003 0.000 1.102 156 I CA 0.720 62.019 61.300 -0.001 0.000 1.385 156 I CB -0.102 37.893 38.000 -0.008 0.000 1.064 156 I HN -0.012 nan 8.210 nan 0.000 0.414 157 V N 0.655 120.567 119.914 -0.002 0.000 2.379 157 V HA -0.234 3.886 4.120 0.000 0.000 0.245 157 V C 2.322 178.415 176.094 -0.001 0.000 1.044 157 V CA 1.761 64.058 62.300 -0.004 0.000 1.036 157 V CB -0.534 31.287 31.823 -0.004 0.000 0.664 157 V HN 0.404 nan 8.190 nan 0.000 0.453 158 E N -0.407 119.795 120.200 0.004 0.000 2.077 158 E HA -0.266 4.084 4.350 0.000 0.000 0.193 158 E C 2.182 178.784 176.600 0.003 0.000 0.989 158 E CA 1.709 58.113 56.400 0.006 0.000 0.800 158 E CB -0.212 29.494 29.700 0.011 0.000 0.746 158 E HN 0.547 nan 8.360 nan 0.000 0.452 159 M N 0.627 120.229 119.600 0.003 0.000 2.086 159 M HA -0.176 4.304 4.480 0.000 0.000 0.261 159 M C 2.083 178.381 176.300 -0.003 0.000 1.067 159 M CA 1.590 56.891 55.300 0.001 0.000 1.116 159 M CB -0.046 32.556 32.600 0.002 0.000 1.348 159 M HN 0.087 nan 8.290 nan 0.000 0.407 160 I N 0.156 120.723 120.570 -0.006 0.000 2.361 160 I HA -0.311 3.859 4.170 0.000 0.000 0.251 160 I C 2.384 178.495 176.117 -0.011 0.000 1.133 160 I CA 1.298 62.591 61.300 -0.011 0.000 1.413 160 I CB -0.322 37.668 38.000 -0.016 0.000 1.073 160 I HN 0.472 nan 8.210 nan 0.000 0.424 161 Q N -0.141 119.655 119.800 -0.007 0.000 2.020 161 Q HA -0.125 4.215 4.340 0.000 0.000 0.198 161 Q C 2.440 178.438 176.000 -0.004 0.000 0.974 161 Q CA 1.376 57.175 55.803 -0.006 0.000 0.829 161 Q CB -0.110 28.626 28.738 -0.003 0.000 0.894 161 Q HN 0.332 nan 8.270 nan 0.000 0.433 162 V N 1.252 121.165 119.914 -0.002 0.000 2.407 162 V HA -0.228 3.892 4.120 0.000 0.000 0.248 162 V C 1.928 178.020 176.094 -0.003 0.000 1.055 162 V CA 1.524 63.824 62.300 -0.001 0.000 1.049 162 V CB -0.382 31.442 31.823 0.001 0.000 0.662 162 V HN 0.362 nan 8.190 nan 0.000 0.455 163 Q N -0.745 119.053 119.800 -0.004 0.000 2.403 163 Q HA 0.020 4.360 4.340 0.000 0.000 0.203 163 Q C 0.698 176.693 176.000 -0.008 0.000 0.932 163 Q CA 0.211 56.010 55.803 -0.005 0.000 0.945 163 Q CB -0.339 28.395 28.738 -0.006 0.000 1.045 163 Q HN 0.708 nan 8.270 nan 0.000 0.511 164 D N 0.568 120.962 120.400 -0.009 0.000 2.735 164 D HA -0.193 4.447 4.640 0.000 0.000 0.235 164 D C -1.017 175.274 176.300 -0.016 0.000 1.175 164 D CA 0.401 54.394 54.000 -0.012 0.000 0.683 164 D CB -1.116 39.678 40.800 -0.010 0.000 1.008 164 D HN 0.248 nan 8.370 nan 0.000 0.416 165 L N 0.449 121.661 121.223 -0.019 0.000 2.334 165 L HA 0.320 4.660 4.340 0.000 0.000 0.277 165 L C -0.691 176.157 176.870 -0.036 0.000 1.075 165 L CA -1.842 52.983 54.840 -0.025 0.000 0.804 165 L CB 0.738 42.783 42.059 -0.024 0.000 1.174 165 L HN -0.085 nan 8.230 nan 0.000 0.438 166 P HA -0.097 nan 4.420 nan 0.000 0.215 166 P C 0.207 177.453 177.300 -0.090 0.000 1.157 166 P CA 0.470 63.533 63.100 -0.061 0.000 0.863 166 P CB -0.011 31.652 31.700 -0.061 0.000 0.787 167 V N 0.654 120.511 119.914 -0.095 0.000 3.005 167 V HA -0.194 3.926 4.120 0.000 0.000 0.287 167 V C 0.794 176.815 176.094 -0.122 0.000 1.344 167 V CA 0.834 63.059 62.300 -0.124 0.000 1.410 167 V CB -0.567 31.212 31.823 -0.074 0.000 0.913 167 V HN 0.132 nan 8.190 nan 0.000 0.525 168 K N 2.470 122.768 120.400 -0.171 0.000 2.156 168 K HA 0.690 5.010 4.320 0.000 0.000 0.254 168 K C -1.072 175.526 176.600 -0.003 0.000 0.950 168 K CA -0.827 55.407 56.287 -0.088 0.000 0.849 168 K CB 2.169 34.606 32.500 -0.104 0.000 1.100 168 K HN 0.453 nan 8.250 nan 0.000 0.434 169 V N 3.945 123.858 119.914 -0.001 0.000 2.394 169 V HA 0.350 4.470 4.120 0.000 0.000 0.282 169 V C -0.139 175.934 176.094 -0.035 0.000 1.031 169 V CA -0.666 61.629 62.300 -0.009 0.000 0.881 169 V CB 1.014 32.820 31.823 -0.027 0.000 0.982 169 V HN 0.606 nan 8.190 nan 0.000 0.451 170 I N 4.265 124.802 120.570 -0.056 0.000 2.355 170 I HA 0.522 4.692 4.170 0.000 0.000 0.288 170 I C 0.575 176.586 176.117 -0.177 0.000 0.999 170 I CA -0.476 60.731 61.300 -0.154 0.000 1.163 170 I CB 1.604 39.487 38.000 -0.195 0.000 1.316 170 I HN 0.679 nan 8.210 nan 0.000 0.454 171 A N 5.930 128.635 122.820 -0.192 0.000 2.350 171 A HA 0.727 5.047 4.320 0.000 0.000 0.293 171 A C 0.255 177.663 177.584 -0.293 0.000 1.231 171 A CA -0.137 51.774 52.037 -0.210 0.000 0.883 171 A CB 0.182 19.081 19.000 -0.169 0.000 1.133 171 A HN 0.803 nan 8.150 nan 0.000 0.533 172 A N 2.026 124.604 122.820 -0.403 0.000 2.284 172 A HA 0.785 5.105 4.320 0.000 0.000 0.317 172 A C 0.929 178.158 177.584 -0.592 0.000 1.120 172 A CA 0.106 51.788 52.037 -0.592 0.000 0.900 172 A CB 0.427 18.811 19.000 -1.026 0.000 1.319 172 A HN 2.207 nan 8.150 nan 0.000 0.494 173 S N -0.998 114.341 115.700 -0.602 0.000 3.706 173 S HA -0.111 4.359 4.470 0.000 0.000 0.363 173 S C -0.051 174.345 174.600 -0.339 0.000 0.999 173 S CA 0.285 58.278 58.200 -0.344 0.000 1.143 173 S CB -1.668 61.424 63.200 -0.180 0.000 0.902 173 S HN 0.594 nan 8.310 nan 0.000 0.476 174 I N 2.727 123.117 120.570 -0.300 0.000 2.396 174 I HA 0.269 4.439 4.170 0.000 0.000 0.289 174 I C 1.570 177.618 176.117 -0.115 0.000 1.056 174 I CA 0.052 61.188 61.300 -0.274 0.000 1.365 174 I CB 1.026 38.907 38.000 -0.198 0.000 1.407 174 I HN 0.383 nan 8.210 nan 0.000 0.509 175 R N 4.539 125.044 120.500 0.007 0.000 2.142 175 R HA 0.123 4.463 4.340 0.000 0.000 0.204 175 R C 0.101 176.421 176.300 0.033 0.000 1.059 175 R CA 0.634 56.760 56.100 0.044 0.000 1.055 175 R CB -0.001 30.379 30.300 0.133 0.000 0.976 175 R HN 0.777 nan 8.270 nan 0.000 0.483 176 H N -3.118 116.043 119.070 0.152 0.000 2.949 176 H HA 0.431 4.987 4.556 0.000 0.000 0.356 176 H C -2.413 172.909 175.328 -0.011 0.000 1.212 176 H CA -2.283 53.769 56.048 0.007 0.000 1.136 176 H CB 0.625 30.340 29.762 -0.079 0.000 1.869 176 H HN -0.349 nan 8.280 nan 0.000 0.556 177 P HA -0.197 nan 4.420 nan 0.000 0.216 177 P C 1.331 178.698 177.300 0.112 0.000 1.157 177 P CA 1.406 64.557 63.100 0.086 0.000 0.880 177 P CB 0.228 31.965 31.700 0.062 0.000 0.791 178 R N -1.533 119.082 120.500 0.193 0.000 2.193 178 R HA -0.119 4.221 4.340 0.000 0.000 0.229 178 R C 2.168 178.560 176.300 0.154 0.000 1.110 178 R CA 1.239 57.420 56.100 0.135 0.000 0.988 178 R CB -1.524 28.799 30.300 0.038 0.000 0.871 178 R HN 0.524 nan 8.270 nan 0.000 0.458 179 H N -0.530 118.614 119.070 0.122 0.000 2.389 179 H HA -0.050 4.506 4.556 0.000 0.000 0.299 179 H C 2.021 177.310 175.328 -0.065 0.000 1.081 179 H CA 1.154 57.158 56.048 -0.074 0.000 1.345 179 H CB 0.401 29.963 29.762 -0.333 0.000 1.393 179 H HN -0.109 nan 8.280 nan 0.000 0.520 180 V N 0.069 120.019 119.914 0.060 0.000 2.261 180 V HA -0.270 3.850 4.120 0.000 0.000 0.246 180 V C 2.304 178.399 176.094 0.002 0.000 1.047 180 V CA 2.248 64.538 62.300 -0.016 0.000 1.015 180 V CB -0.692 31.092 31.823 -0.065 0.000 0.642 180 V HN 0.530 nan 8.190 nan 0.000 0.446 181 T N -0.348 114.220 114.554 0.023 0.000 2.635 181 T HA -0.299 4.051 4.350 0.000 0.000 0.267 181 T C 1.864 176.580 174.700 0.028 0.000 1.040 181 T CA 2.041 64.155 62.100 0.023 0.000 1.156 181 T CB -0.317 68.568 68.868 0.030 0.000 0.863 181 T HN 0.652 nan 8.240 nan 0.000 0.430 182 E N 0.991 121.221 120.200 0.049 0.000 2.058 182 E HA -0.177 4.173 4.350 0.000 0.000 0.194 182 E C 2.440 179.062 176.600 0.035 0.000 0.997 182 E CA 1.136 57.569 56.400 0.055 0.000 0.801 182 E CB -0.277 29.481 29.700 0.097 0.000 0.746 182 E HN 0.475 nan 8.360 nan 0.000 0.450 183 A N 1.268 124.102 122.820 0.024 0.000 1.883 183 A HA -0.171 4.149 4.320 0.000 0.000 0.217 183 A C 2.436 180.013 177.584 -0.011 0.000 1.186 183 A CA 2.176 54.208 52.037 -0.009 0.000 0.624 183 A CB -0.973 18.000 19.000 -0.044 0.000 0.822 183 A HN 0.449 nan 8.150 nan 0.000 0.444 184 A N -0.415 122.400 122.820 -0.008 0.000 1.877 184 A HA -0.061 4.260 4.320 0.000 0.000 0.216 184 A C 2.182 179.767 177.584 0.002 0.000 1.186 184 A CA 1.578 53.611 52.037 -0.006 0.000 0.620 184 A CB -0.656 18.343 19.000 -0.003 0.000 0.822 184 A HN 0.477 nan 8.150 nan 0.000 0.443 185 L N -0.668 120.560 121.223 0.008 0.000 2.141 185 L HA -0.096 4.244 4.340 0.000 0.000 0.209 185 L C 2.157 179.033 176.870 0.010 0.000 1.094 185 L CA 0.682 55.528 54.840 0.010 0.000 0.763 185 L CB -0.341 41.727 42.059 0.015 0.000 0.908 185 L HN 0.355 nan 8.230 nan 0.000 0.437 186 L N -0.490 120.739 121.223 0.011 0.000 2.552 186 L HA 0.060 4.400 4.340 0.000 0.000 0.227 186 L C 1.397 178.269 176.870 0.003 0.000 1.146 186 L CA 0.651 55.497 54.840 0.010 0.000 0.858 186 L CB -0.451 41.616 42.059 0.014 0.000 0.969 186 L HN 0.518 nan 8.230 nan 0.000 0.451 187 G N -0.047 108.752 108.800 -0.001 0.000 2.131 187 G HA2 -0.230 3.730 3.960 0.000 0.000 0.223 187 G HA3 -0.230 3.730 3.960 0.000 0.000 0.223 187 G C 0.371 175.264 174.900 -0.012 0.000 0.990 187 G CA -0.066 45.031 45.100 -0.004 0.000 0.671 187 G HN 0.476 nan 8.290 nan 0.000 0.521 188 A N -0.012 122.796 122.820 -0.020 0.000 2.498 188 A HA 0.516 4.836 4.320 0.000 0.000 0.239 188 A C 1.234 178.798 177.584 -0.033 0.000 1.068 188 A CA 0.841 52.858 52.037 -0.034 0.000 0.766 188 A CB 0.303 19.271 19.000 -0.054 0.000 1.003 188 A HN 0.297 nan 8.150 nan 0.000 0.497 189 D N 0.655 121.035 120.400 -0.034 0.000 2.213 189 D HA 0.106 4.746 4.640 0.000 0.000 0.205 189 D C 0.230 176.503 176.300 -0.045 0.000 0.961 189 D CA 1.383 55.371 54.000 -0.021 0.000 0.853 189 D CB 0.180 40.979 40.800 -0.002 0.000 0.967 189 D HN 0.543 nan 8.370 nan 0.000 0.496 190 I N -0.235 120.270 120.570 -0.107 0.000 2.802 190 I HA 0.421 4.591 4.170 0.000 0.000 0.298 190 I C -1.230 174.749 176.117 -0.230 0.000 1.176 190 I CA -0.993 60.175 61.300 -0.220 0.000 1.025 190 I CB 2.629 40.346 38.000 -0.473 0.000 1.243 190 I HN -0.252 nan 8.210 nan 0.000 0.424 191 A N 2.434 125.122 122.820 -0.219 0.000 2.353 191 A HA 0.694 5.014 4.320 0.000 0.000 0.299 191 A C -0.649 176.836 177.584 -0.164 0.000 1.089 191 A CA -0.519 51.404 52.037 -0.189 0.000 0.736 191 A CB 1.601 20.514 19.000 -0.146 0.000 1.195 191 A HN 0.598 nan 8.150 nan 0.000 0.447 192 T N 4.156 118.605 114.554 -0.175 0.000 2.771 192 T HA 0.665 5.015 4.350 0.000 0.000 0.281 192 T C -0.237 174.422 174.700 -0.069 0.000 0.982 192 T CA -0.350 61.718 62.100 -0.054 0.000 0.978 192 T CB -0.070 68.752 68.868 -0.077 0.000 0.930 192 T HN 0.892 nan 8.240 nan 0.000 0.447 193 M N 4.659 124.273 119.600 0.023 0.000 2.618 193 M HA 0.737 5.217 4.480 0.000 0.000 0.281 193 M C -2.996 173.373 176.300 0.116 0.000 1.267 193 M CA -2.391 52.906 55.300 -0.005 0.000 0.845 193 M CB 2.387 34.912 32.600 -0.125 0.000 1.732 193 M HN 0.216 nan 8.290 nan 0.000 0.461 194 P HA 0.053 nan 4.420 nan 0.000 0.274 194 P C 0.057 177.479 177.300 0.203 0.000 1.237 194 P CA 0.120 63.296 63.100 0.127 0.000 0.793 194 P CB 0.526 32.278 31.700 0.086 0.000 0.977 195 H N 2.461 121.590 119.070 0.100 0.000 2.353 195 H HA -0.205 4.351 4.556 0.000 0.000 0.298 195 H C 1.621 177.019 175.328 0.115 0.000 1.103 195 H CA 2.542 58.634 56.048 0.075 0.000 1.293 195 H CB -0.397 29.343 29.762 -0.036 0.000 1.372 195 H HN 0.466 nan 8.280 nan 0.000 0.501 196 A N 0.487 123.359 122.820 0.087 0.000 2.032 196 A HA -0.113 4.207 4.320 0.000 0.000 0.221 196 A C 2.831 180.425 177.584 0.016 0.000 1.165 196 A CA 1.690 53.753 52.037 0.044 0.000 0.645 196 A CB -0.710 18.351 19.000 0.100 0.000 0.807 196 A HN 0.337 nan 8.150 nan 0.000 0.453 197 V N -1.964 117.971 119.914 0.035 0.000 2.446 197 V HA -0.131 3.989 4.120 0.000 0.000 0.244 197 V C 2.163 178.262 176.094 0.008 0.000 1.039 197 V CA 1.494 63.801 62.300 0.012 0.000 1.045 197 V CB -0.941 30.864 31.823 -0.030 0.000 0.681 197 V HN 0.546 nan 8.190 nan 0.000 0.459 198 F N 0.858 120.757 119.950 -0.086 0.000 2.120 198 F HA -0.179 4.348 4.527 -0.000 0.000 0.300 198 F C 2.407 178.230 175.800 0.039 0.000 1.095 198 F CA 1.504 59.474 58.000 -0.050 0.000 1.249 198 F CB -0.224 38.647 39.000 -0.216 0.000 0.995 198 F HN 0.012 nan 8.300 nan 0.000 0.480 199 K N 0.076 120.542 120.400 0.110 0.000 2.520 199 K HA -0.213 4.107 4.320 0.000 0.000 0.197 199 K C 1.668 178.355 176.600 0.146 0.000 1.043 199 K CA 1.059 57.428 56.287 0.135 0.000 0.944 199 K CB -0.416 32.070 32.500 -0.022 0.000 0.770 199 K HN 0.445 nan 8.250 nan 0.000 0.480 200 Q N -0.087 119.780 119.800 0.112 0.000 2.280 200 Q HA 0.174 4.514 4.340 0.000 0.000 0.228 200 Q C 1.749 177.798 176.000 0.082 0.000 0.857 200 Q CA -0.050 55.803 55.803 0.084 0.000 0.939 200 Q CB 0.419 29.192 28.738 0.059 0.000 1.114 200 Q HN 0.104 nan 8.270 nan 0.000 0.514 201 L N 0.266 121.547 121.223 0.096 0.000 2.043 201 L HA -0.202 4.138 4.340 0.000 0.000 0.212 201 L C 1.607 178.524 176.870 0.078 0.000 1.075 201 L CA 0.919 55.804 54.840 0.076 0.000 0.752 201 L CB -0.294 41.818 42.059 0.088 0.000 0.891 201 L HN 0.331 nan 8.230 nan 0.000 0.432 202 L N -0.535 120.739 121.223 0.086 0.000 2.558 202 L HA 0.071 4.411 4.340 0.000 0.000 0.225 202 L C 1.005 177.901 176.870 0.044 0.000 1.128 202 L CA 0.877 55.737 54.840 0.033 0.000 0.868 202 L CB -0.394 41.640 42.059 -0.042 0.000 1.006 202 L HN 0.033 nan 8.230 nan 0.000 0.454 203 K N -0.089 120.350 120.400 0.065 0.000 2.298 203 K HA 0.272 4.592 4.320 0.000 0.000 0.280 203 K C -0.525 176.150 176.600 0.126 0.000 1.032 203 K CA -0.173 56.156 56.287 0.070 0.000 0.958 203 K CB 0.629 33.156 32.500 0.045 0.000 0.978 203 K HN 0.021 nan 8.250 nan 0.000 0.472 204 H N 2.619 121.686 119.070 -0.005 0.000 3.139 204 H HA 0.077 4.633 4.556 0.000 0.000 0.325 204 H C -2.531 172.792 175.328 -0.008 0.000 1.146 204 H CA -1.310 54.734 56.048 -0.007 0.000 1.351 204 H CB 2.116 31.873 29.762 -0.009 0.000 2.005 204 H HN 0.276 nan 8.280 nan 0.000 0.517 205 P HA -0.077 nan 4.420 nan 0.000 0.215 205 P C 1.823 179.188 177.300 0.110 0.000 1.157 205 P CA 1.060 64.137 63.100 -0.039 0.000 0.868 205 P CB 0.406 32.025 31.700 -0.135 0.000 0.788 206 L N -1.610 119.795 121.223 0.303 0.000 2.191 206 L HA -0.138 4.202 4.340 0.000 0.000 0.212 206 L C 2.224 179.166 176.870 0.120 0.000 1.103 206 L CA 1.507 56.469 54.840 0.203 0.000 0.769 206 L CB -1.339 40.840 42.059 0.201 0.000 0.908 206 L HN 0.064 nan 8.230 nan 0.000 0.438 207 T N -1.070 113.574 114.554 0.150 0.000 2.812 207 T HA -0.146 4.204 4.350 0.000 0.000 0.264 207 T C 1.458 176.182 174.700 0.040 0.000 1.042 207 T CA 1.178 63.309 62.100 0.052 0.000 1.140 207 T CB -0.163 68.732 68.868 0.046 0.000 0.870 207 T HN 0.335 nan 8.240 nan 0.000 0.445 208 D N 1.705 122.137 120.400 0.053 0.000 2.106 208 D HA -0.110 4.530 4.640 0.000 0.000 0.191 208 D C 2.122 178.433 176.300 0.019 0.000 0.997 208 D CA 1.379 55.395 54.000 0.027 0.000 0.834 208 D CB -0.370 40.443 40.800 0.023 0.000 0.956 208 D HN 0.525 nan 8.370 nan 0.000 0.448 209 I N -1.526 119.059 120.570 0.025 0.000 3.001 209 I HA 0.068 4.238 4.170 0.000 0.000 0.268 209 I C 2.132 178.256 176.117 0.012 0.000 1.267 209 I CA 1.137 62.447 61.300 0.016 0.000 1.472 209 I CB -0.440 37.571 38.000 0.018 0.000 1.089 209 I HN -0.171 nan 8.210 nan 0.000 0.468 210 G N 2.458 111.266 108.800 0.013 0.000 2.408 210 G HA2 0.040 4.000 3.960 0.000 0.000 0.217 210 G HA3 0.040 4.000 3.960 0.000 0.000 0.217 210 G C 1.017 175.916 174.900 -0.003 0.000 1.150 210 G CA 0.231 45.333 45.100 0.003 0.000 0.776 210 G HN 0.310 nan 8.290 nan 0.000 0.542 211 L N 0.000 121.221 121.223 -0.003 0.000 2.949 211 L HA 0.000 4.340 4.340 0.000 0.000 0.249 211 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 211 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 211 L HN 0.000 nan 8.230 nan 0.000 0.502