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 1wtj_1_A DATA FIRST_RESID 10 DATA SEQUENCE TQTVSYPQLI DLLRRIFVVH GTSPEVADVL AENCASAQRD GSHSHGIFRI DATA SEQUENCE PGYLSSLASG WVDGKAVPVV EDVGAAFVRV DACNGFAQPA LAAARSLLID DATA SEQUENCE KARSAGVAIL AIRGSHHFAA LWPDVEPFAE QGLVALSMVN SMTCVVPHGA DATA SEQUENCE RQPLFGTNPI AFGAPRAGGE PIVFDLATSA IAHGDVQIAA REGRLLPAGM DATA SEQUENCE GVDRDGLPTQ EPRAILDGGA LLPFGGHKGS ALSMMVELLA AGLTGGNFSF DATA SEQUENCE EFDWSKHPGA QTPWTGQLLI VIDPDKGAGQ HFAQRSEELV RQLHGVGQER DATA SEQUENCE LPGDRRYLER ARSMAHGIVI AQADLERLQE LA 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 10 T HA 0.000 nan 4.350 nan 0.000 0.228 10 T C 0.000 174.709 174.700 0.016 0.000 1.109 10 T CA 0.000 62.106 62.100 0.010 0.000 1.349 10 T CB 0.000 68.872 68.868 0.007 0.000 0.612 11 Q N 1.562 121.374 119.800 0.020 0.000 2.256 11 Q HA 0.725 5.064 4.340 -0.000 0.000 0.232 11 Q C -0.595 175.425 176.000 0.034 0.000 0.965 11 Q CA 0.003 55.821 55.803 0.024 0.000 0.908 11 Q CB 1.204 29.955 28.738 0.023 0.000 1.209 11 Q HN 0.797 nan 8.270 nan 0.000 0.489 12 T N 2.205 116.782 114.554 0.039 0.000 2.792 12 T HA 0.594 4.944 4.350 -0.000 0.000 0.280 12 T C -1.025 173.707 174.700 0.053 0.000 0.990 12 T CA -0.550 61.581 62.100 0.052 0.000 0.960 12 T CB 0.778 69.681 68.868 0.058 0.000 0.939 12 T HN 0.526 nan 8.240 nan 0.000 0.439 13 V N 1.049 121.001 119.914 0.063 0.000 2.769 13 V HA 0.894 5.013 4.120 -0.000 0.000 0.312 13 V C 0.297 176.439 176.094 0.081 0.000 1.061 13 V CA -1.147 61.190 62.300 0.060 0.000 0.931 13 V CB 1.677 33.531 31.823 0.053 0.000 1.010 13 V HN 0.916 nan 8.190 nan 0.000 0.433 14 S N 2.846 118.590 115.700 0.074 0.000 2.603 14 S HA 0.277 4.747 4.470 -0.000 0.000 0.268 14 S C 0.749 175.430 174.600 0.136 0.000 1.317 14 S CA 0.180 58.440 58.200 0.100 0.000 1.012 14 S CB 0.586 63.830 63.200 0.074 0.000 0.926 14 S HN 1.111 nan 8.310 nan 0.000 0.539 15 Y N 3.307 123.628 120.300 0.034 0.000 2.097 15 Y HA 0.005 4.555 4.550 -0.000 0.000 0.282 15 Y C -0.858 175.061 175.900 0.031 0.000 1.152 15 Y CA 1.867 59.990 58.100 0.038 0.000 1.136 15 Y CB -1.616 36.868 38.460 0.039 0.000 0.975 15 Y HN 0.582 nan 8.280 nan 0.000 0.498 16 P HA -0.176 nan 4.420 nan 0.000 0.218 16 P C 1.107 178.330 177.300 -0.129 0.000 1.149 16 P CA 1.854 64.832 63.100 -0.204 0.000 0.817 16 P CB -0.108 31.548 31.700 -0.073 0.000 0.785 17 Q N -0.656 119.113 119.800 -0.051 0.000 2.046 17 Q HA -0.132 4.208 4.340 -0.000 0.000 0.200 17 Q C 2.299 178.277 176.000 -0.037 0.000 0.975 17 Q CA 0.959 56.744 55.803 -0.029 0.000 0.836 17 Q CB -0.684 28.056 28.738 0.004 0.000 0.896 17 Q HN 0.140 nan 8.270 nan 0.000 0.428 18 L N 0.940 122.146 121.223 -0.028 0.000 2.046 18 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 18 L C 1.960 178.796 176.870 -0.058 0.000 1.077 18 L CA 1.549 56.380 54.840 -0.014 0.000 0.747 18 L CB -0.401 41.686 42.059 0.047 0.000 0.896 18 L HN 0.208 nan 8.230 nan 0.000 0.432 19 I N -0.432 120.051 120.570 -0.146 0.000 2.127 19 I HA -0.317 3.853 4.170 -0.000 0.000 0.241 19 I C 2.094 178.159 176.117 -0.086 0.000 1.075 19 I CA 1.618 62.824 61.300 -0.157 0.000 1.334 19 I CB -0.631 37.193 38.000 -0.294 0.000 1.040 19 I HN 0.300 nan 8.210 nan 0.000 0.405 20 D N 0.672 121.022 120.400 -0.083 0.000 2.149 20 D HA -0.177 4.463 4.640 -0.000 0.000 0.198 20 D C 2.043 178.322 176.300 -0.034 0.000 0.990 20 D CA 1.177 55.147 54.000 -0.050 0.000 0.839 20 D CB -0.228 40.545 40.800 -0.045 0.000 0.948 20 D HN 0.199 nan 8.370 nan 0.000 0.460 21 L N 0.858 122.059 121.223 -0.037 0.000 2.027 21 L HA -0.100 4.240 4.340 -0.000 0.000 0.206 21 L C 2.258 179.094 176.870 -0.056 0.000 1.074 21 L CA 1.384 56.202 54.840 -0.036 0.000 0.745 21 L CB -0.613 41.428 42.059 -0.030 0.000 0.898 21 L HN -0.018 nan 8.230 nan 0.000 0.433 22 L N -0.722 120.466 121.223 -0.058 0.000 2.093 22 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 22 L C 2.766 179.620 176.870 -0.027 0.000 1.085 22 L CA 1.365 56.141 54.840 -0.106 0.000 0.755 22 L CB -0.650 41.389 42.059 -0.034 0.000 0.904 22 L HN 0.349 nan 8.230 nan 0.000 0.435 23 R N 0.621 121.153 120.500 0.054 0.000 2.096 23 R HA -0.196 4.144 4.340 -0.000 0.000 0.235 23 R C 2.478 178.823 176.300 0.076 0.000 1.127 23 R CA 1.421 57.587 56.100 0.111 0.000 0.968 23 R CB -0.154 30.167 30.300 0.034 0.000 0.861 23 R HN 0.230 nan 8.270 nan 0.000 0.440 24 R N 0.528 121.036 120.500 0.015 0.000 2.081 24 R HA -0.112 4.228 4.340 -0.000 0.000 0.235 24 R C 2.290 178.597 176.300 0.012 0.000 1.131 24 R CA 1.757 57.863 56.100 0.009 0.000 0.960 24 R CB -0.284 30.011 30.300 -0.009 0.000 0.856 24 R HN 0.287 nan 8.270 nan 0.000 0.436 25 I N 0.229 120.762 120.570 -0.061 0.000 2.163 25 I HA -0.309 3.860 4.170 -0.000 0.000 0.243 25 I C 1.951 178.043 176.117 -0.043 0.000 1.085 25 I CA 1.413 62.649 61.300 -0.106 0.000 1.347 25 I CB -0.364 37.419 38.000 -0.360 0.000 1.044 25 I HN 0.119 nan 8.210 nan 0.000 0.408 26 F N 0.379 120.320 119.950 -0.016 0.000 2.134 26 F HA -0.179 4.348 4.527 -0.000 0.000 0.299 26 F C 2.456 178.276 175.800 0.033 0.000 1.097 26 F CA 1.189 59.173 58.000 -0.027 0.000 1.264 26 F CB -1.127 37.799 39.000 -0.124 0.000 1.001 26 F HN -0.171 nan 8.300 nan 0.000 0.479 27 V N -0.770 119.259 119.914 0.192 0.000 2.343 27 V HA -0.249 3.870 4.120 -0.000 0.000 0.247 27 V C 2.340 178.483 176.094 0.081 0.000 1.051 27 V CA 1.458 63.823 62.300 0.108 0.000 1.036 27 V CB -0.791 31.068 31.823 0.061 0.000 0.654 27 V HN 0.157 nan 8.190 nan 0.000 0.451 28 V N -0.305 119.655 119.914 0.077 0.000 2.469 28 V HA -0.246 3.874 4.120 -0.000 0.000 0.251 28 V C 1.819 177.846 176.094 -0.112 0.000 1.064 28 V CA 1.919 64.211 62.300 -0.014 0.000 1.066 28 V CB -0.920 30.891 31.823 -0.020 0.000 0.667 28 V HN 0.673 nan 8.190 nan 0.000 0.461 29 H N -0.314 118.767 119.070 0.017 0.000 2.537 29 H HA 0.437 4.993 4.556 -0.000 0.000 0.295 29 H C 1.533 176.895 175.328 0.056 0.000 1.054 29 H CA 0.480 56.547 56.048 0.032 0.000 1.156 29 H CB -0.032 29.748 29.762 0.031 0.000 1.468 29 H HN 0.410 nan 8.280 nan 0.000 0.551 30 G N 0.499 109.360 108.800 0.102 0.000 2.175 30 G HA2 -0.329 3.630 3.960 -0.000 0.000 0.244 30 G HA3 -0.329 3.630 3.960 -0.000 0.000 0.244 30 G C 0.797 175.746 174.900 0.080 0.000 0.982 30 G CA 0.322 45.466 45.100 0.073 0.000 0.641 30 G HN 0.624 nan 8.290 nan 0.000 0.527 31 T N -0.376 114.248 114.554 0.118 0.000 2.849 31 T HA 0.658 5.008 4.350 -0.000 0.000 0.284 31 T C 1.029 175.752 174.700 0.040 0.000 1.004 31 T CA 0.653 62.802 62.100 0.081 0.000 1.021 31 T CB 1.547 70.458 68.868 0.071 0.000 1.013 31 T HN 1.550 nan 8.240 nan 0.000 0.527 32 S N 1.296 117.002 115.700 0.011 0.000 2.614 32 S HA 0.292 4.762 4.470 -0.000 0.000 0.265 32 S C -1.869 172.725 174.600 -0.009 0.000 1.303 32 S CA -1.172 57.027 58.200 -0.003 0.000 1.000 32 S CB 0.407 63.599 63.200 -0.013 0.000 0.935 32 S HN 0.548 nan 8.310 nan 0.000 0.551 33 P HA -0.051 nan 4.420 nan 0.000 0.217 33 P C 1.024 178.303 177.300 -0.034 0.000 1.150 33 P CA 1.139 64.230 63.100 -0.014 0.000 0.832 33 P CB 0.008 31.700 31.700 -0.013 0.000 0.787 34 E N -0.676 119.502 120.200 -0.036 0.000 2.051 34 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 34 E C 2.053 178.606 176.600 -0.077 0.000 0.991 34 E CA 0.997 57.368 56.400 -0.048 0.000 0.799 34 E CB -1.486 28.192 29.700 -0.037 0.000 0.748 34 E HN 0.006 nan 8.360 nan 0.000 0.449 35 V N 1.009 120.874 119.914 -0.082 0.000 2.343 35 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 35 V C 2.197 178.131 176.094 -0.267 0.000 1.051 35 V CA 1.756 63.972 62.300 -0.139 0.000 1.036 35 V CB -0.870 30.905 31.823 -0.079 0.000 0.654 35 V HN 0.353 nan 8.190 nan 0.000 0.451 36 A N -0.036 122.672 122.820 -0.188 0.000 1.908 36 A HA -0.266 4.053 4.320 -0.000 0.000 0.218 36 A C 2.010 179.502 177.584 -0.153 0.000 1.181 36 A CA 2.079 54.014 52.037 -0.170 0.000 0.627 36 A CB -0.625 18.385 19.000 0.017 0.000 0.818 36 A HN 0.553 nan 8.150 nan 0.000 0.445 37 D N -0.218 120.116 120.400 -0.111 0.000 2.097 37 D HA -0.114 4.526 4.640 -0.000 0.000 0.195 37 D C 2.131 178.353 176.300 -0.131 0.000 0.989 37 D CA 1.583 55.527 54.000 -0.094 0.000 0.827 37 D CB -0.572 40.185 40.800 -0.072 0.000 0.966 37 D HN 0.228 nan 8.370 nan 0.000 0.456 38 V N 1.287 121.102 119.914 -0.166 0.000 2.261 38 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 38 V C 2.687 178.628 176.094 -0.255 0.000 1.047 38 V CA 1.219 63.412 62.300 -0.179 0.000 1.015 38 V CB -0.492 31.232 31.823 -0.165 0.000 0.642 38 V HN 0.184 nan 8.190 nan 0.000 0.446 39 L N -0.094 120.861 121.223 -0.447 0.000 2.093 39 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 39 L C 2.748 179.421 176.870 -0.328 0.000 1.085 39 L CA 1.400 55.855 54.840 -0.643 0.000 0.755 39 L CB -0.869 40.288 42.059 -1.503 0.000 0.904 39 L HN 0.362 nan 8.230 nan 0.000 0.435 40 A N 0.134 122.855 122.820 -0.165 0.000 1.877 40 A HA -0.274 4.046 4.320 -0.000 0.000 0.216 40 A C 2.290 179.866 177.584 -0.012 0.000 1.186 40 A CA 1.992 54.061 52.037 0.053 0.000 0.620 40 A CB -0.557 18.478 19.000 0.058 0.000 0.822 40 A HN 0.489 nan 8.150 nan 0.000 0.443 41 E N -0.177 119.987 120.200 -0.059 0.000 2.077 41 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 41 E C 2.074 178.695 176.600 0.035 0.000 0.989 41 E CA 1.210 57.595 56.400 -0.026 0.000 0.800 41 E CB -0.253 29.427 29.700 -0.032 0.000 0.746 41 E HN 0.646 nan 8.360 nan 0.000 0.452 42 N N 0.665 119.343 118.700 -0.036 0.000 2.058 42 N HA -0.178 4.561 4.740 -0.000 0.000 0.191 42 N C 2.093 177.612 175.510 0.016 0.000 1.037 42 N CA 1.508 54.528 53.050 -0.052 0.000 0.848 42 N CB -0.680 37.732 38.487 -0.126 0.000 1.021 42 N HN 0.299 nan 8.380 nan 0.000 0.422 43 C N 0.992 120.322 119.300 0.050 0.000 2.432 43 C HA 0.091 4.550 4.460 -0.000 0.000 0.277 43 C C 2.979 178.065 174.990 0.160 0.000 1.249 43 C CA 1.301 60.399 59.018 0.133 0.000 1.725 43 C CB -1.447 26.392 27.740 0.164 0.000 2.028 43 C HN 0.558 nan 8.230 nan 0.000 0.477 44 A N -0.344 122.571 122.820 0.158 0.000 1.933 44 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 44 A C 2.349 180.164 177.584 0.386 0.000 1.175 44 A CA 2.296 54.472 52.037 0.232 0.000 0.628 44 A CB -0.911 18.163 19.000 0.122 0.000 0.814 44 A HN 0.623 nan 8.150 nan 0.000 0.444 45 S N -0.193 115.737 115.700 0.383 0.000 2.382 45 S HA -0.039 4.431 4.470 -0.000 0.000 0.228 45 S C 2.287 177.053 174.600 0.277 0.000 1.027 45 S CA 1.138 59.527 58.200 0.315 0.000 0.991 45 S CB -0.423 62.923 63.200 0.244 0.000 0.823 45 S HN 0.794 nan 8.310 nan 0.000 0.469 46 A N 1.085 124.045 122.820 0.233 0.000 1.902 46 A HA -0.171 4.148 4.320 -0.000 0.000 0.217 46 A C 2.118 179.835 177.584 0.221 0.000 1.181 46 A CA 1.828 54.034 52.037 0.282 0.000 0.623 46 A CB -0.737 18.390 19.000 0.212 0.000 0.818 46 A HN 0.417 nan 8.150 nan 0.000 0.443 47 Q N -0.107 119.812 119.800 0.198 0.000 2.050 47 Q HA -0.163 4.177 4.340 -0.000 0.000 0.202 47 Q C 2.212 178.290 176.000 0.130 0.000 0.980 47 Q CA 2.058 57.965 55.803 0.172 0.000 0.840 47 Q CB -0.371 28.486 28.738 0.199 0.000 0.898 47 Q HN 0.647 nan 8.270 nan 0.000 0.424 48 R N -0.019 120.566 120.500 0.142 0.000 2.105 48 R HA -0.151 4.189 4.340 -0.000 0.000 0.239 48 R C 0.408 176.712 176.300 0.007 0.000 1.135 48 R CA 1.799 57.934 56.100 0.058 0.000 0.967 48 R CB -0.173 30.077 30.300 -0.083 0.000 0.861 48 R HN 0.305 nan 8.270 nan 0.000 0.442 49 D N -1.193 119.223 120.400 0.027 0.000 2.340 49 D HA 0.098 4.737 4.640 -0.000 0.000 0.220 49 D C 0.855 177.089 176.300 -0.109 0.000 1.039 49 D CA 0.950 54.918 54.000 -0.054 0.000 0.866 49 D CB 0.656 41.410 40.800 -0.077 0.000 0.913 49 D HN 0.545 nan 8.370 nan 0.000 0.523 50 G N 0.919 109.635 108.800 -0.140 0.000 2.136 50 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.242 50 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.242 50 G C 0.477 175.047 174.900 -0.551 0.000 0.989 50 G CA 0.127 44.982 45.100 -0.408 0.000 0.682 50 G HN 0.243 nan 8.290 nan 0.000 0.522 51 S N 1.320 116.903 115.700 -0.195 0.000 3.812 51 S HA 0.282 4.752 4.470 -0.000 0.000 0.195 51 S C 1.626 176.230 174.600 0.006 0.000 1.460 51 S CA -0.326 57.894 58.200 0.034 0.000 1.052 51 S CB -0.136 63.309 63.200 0.409 0.000 1.385 51 S HN 0.477 nan 8.310 nan 0.000 0.490 52 H N 1.161 120.277 119.070 0.076 0.000 2.357 52 H HA -0.114 4.442 4.556 -0.000 0.000 0.296 52 H C 2.346 177.660 175.328 -0.024 0.000 1.108 52 H CA 1.616 57.679 56.048 0.025 0.000 1.273 52 H CB -0.563 29.171 29.762 -0.046 0.000 1.367 52 H HN 0.532 nan 8.280 nan 0.000 0.498 53 S N 0.133 115.794 115.700 -0.065 0.000 2.547 53 S HA -0.110 4.360 4.470 -0.000 0.000 0.235 53 S C 1.149 175.548 174.600 -0.335 0.000 0.980 53 S CA 0.550 58.602 58.200 -0.247 0.000 0.941 53 S CB -0.149 62.793 63.200 -0.431 0.000 0.763 53 S HN 0.520 nan 8.310 nan 0.000 0.532 54 H N -0.980 118.180 119.070 0.151 0.000 3.233 54 H HA 0.341 4.897 4.556 -0.000 0.000 0.263 54 H C 1.191 176.597 175.328 0.131 0.000 1.168 54 H CA 0.303 56.406 56.048 0.091 0.000 1.159 54 H CB 0.034 29.834 29.762 0.063 0.000 1.593 54 H HN 0.405 nan 8.280 nan 0.000 0.580 55 G N 1.262 110.213 108.800 0.250 0.000 2.975 55 G HA2 0.184 4.144 3.960 -0.000 0.000 0.159 55 G HA3 0.184 4.144 3.960 -0.000 0.000 0.159 55 G C 1.425 176.472 174.900 0.245 0.000 1.525 55 G CA -0.053 45.192 45.100 0.241 0.000 1.075 55 G HN 0.228 nan 8.290 nan 0.000 0.574 56 I N -2.112 118.590 120.570 0.220 0.000 2.657 56 I HA -0.073 4.097 4.170 -0.000 0.000 0.261 56 I C 2.275 178.510 176.117 0.196 0.000 1.212 56 I CA 1.396 62.801 61.300 0.174 0.000 1.453 56 I CB -0.340 37.741 38.000 0.135 0.000 1.092 56 I HN 0.209 nan 8.210 nan 0.000 0.452 57 F N 2.773 122.776 119.950 0.088 0.000 2.269 57 F HA -0.083 4.443 4.527 -0.000 0.000 0.301 57 F C 2.370 178.216 175.800 0.077 0.000 1.082 57 F CA 1.380 59.419 58.000 0.064 0.000 1.360 57 F CB -0.239 38.786 39.000 0.042 0.000 1.041 57 F HN -0.056 nan 8.300 nan 0.000 0.512 58 R N 0.161 120.687 120.500 0.043 0.000 2.275 58 R HA 0.030 4.370 4.340 -0.000 0.000 0.199 58 R C 2.187 178.633 176.300 0.243 0.000 0.989 58 R CA 0.281 56.381 56.100 0.001 0.000 1.016 58 R CB -0.712 29.567 30.300 -0.034 0.000 0.918 58 R HN 0.333 nan 8.270 nan 0.000 0.473 59 I N 1.588 122.271 120.570 0.189 0.000 2.151 59 I HA -0.197 3.973 4.170 -0.000 0.000 0.243 59 I C -0.668 175.489 176.117 0.066 0.000 1.080 59 I CA 1.512 62.898 61.300 0.143 0.000 1.339 59 I CB -2.045 35.921 38.000 -0.057 0.000 1.039 59 I HN -0.015 nan 8.210 nan 0.000 0.409 60 P HA -0.117 nan 4.420 nan 0.000 0.215 60 P C 1.716 179.006 177.300 -0.017 0.000 1.153 60 P CA 1.767 64.833 63.100 -0.057 0.000 0.853 60 P CB -0.229 31.410 31.700 -0.101 0.000 0.788 61 G N -1.982 106.844 108.800 0.043 0.000 2.408 61 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.217 61 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.217 61 G C 1.370 176.195 174.900 -0.126 0.000 1.150 61 G CA 0.443 45.548 45.100 0.010 0.000 0.776 61 G HN 0.245 nan 8.290 nan 0.000 0.542 62 Y N 0.545 120.891 120.300 0.078 0.000 2.114 62 Y HA -0.063 4.487 4.550 -0.000 0.000 0.284 62 Y C 2.842 178.774 175.900 0.052 0.000 1.143 62 Y CA 0.995 59.148 58.100 0.088 0.000 1.135 62 Y CB -0.085 38.541 38.460 0.276 0.000 0.980 62 Y HN 0.058 nan 8.280 nan 0.000 0.499 63 L N -0.696 120.614 121.223 0.146 0.000 2.093 63 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 63 L C 2.587 179.474 176.870 0.029 0.000 1.085 63 L CA 1.501 56.352 54.840 0.019 0.000 0.755 63 L CB -0.907 41.026 42.059 -0.210 0.000 0.904 63 L HN 0.277 nan 8.230 nan 0.000 0.435 64 S N -1.131 114.554 115.700 -0.024 0.000 2.402 64 S HA -0.138 4.332 4.470 -0.000 0.000 0.229 64 S C 2.074 176.626 174.600 -0.080 0.000 1.021 64 S CA 1.304 59.469 58.200 -0.058 0.000 0.974 64 S CB -0.346 62.790 63.200 -0.107 0.000 0.800 64 S HN 0.317 nan 8.310 nan 0.000 0.484 65 S N 2.019 117.658 115.700 -0.102 0.000 2.383 65 S HA 0.184 4.653 4.470 -0.000 0.000 0.227 65 S C 1.789 176.400 174.600 0.018 0.000 1.026 65 S CA 1.093 59.242 58.200 -0.086 0.000 0.981 65 S CB -0.514 62.612 63.200 -0.123 0.000 0.818 65 S HN 0.433 nan 8.310 nan 0.000 0.472 66 L N 1.200 122.466 121.223 0.072 0.000 2.093 66 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 66 L C 2.782 179.689 176.870 0.063 0.000 1.085 66 L CA 0.984 55.872 54.840 0.081 0.000 0.755 66 L CB -0.690 41.478 42.059 0.183 0.000 0.904 66 L HN 0.312 nan 8.230 nan 0.000 0.435 67 A N 0.215 123.076 122.820 0.069 0.000 1.917 67 A HA -0.279 4.041 4.320 -0.000 0.000 0.219 67 A C 2.455 180.067 177.584 0.048 0.000 1.182 67 A CA 2.415 54.487 52.037 0.059 0.000 0.633 67 A CB -0.756 18.273 19.000 0.048 0.000 0.819 67 A HN 0.538 nan 8.150 nan 0.000 0.448 68 S N -2.435 113.303 115.700 0.064 0.000 2.527 68 S HA 0.371 4.841 4.470 -0.000 0.000 0.222 68 S C 1.481 176.174 174.600 0.154 0.000 0.985 68 S CA 1.123 59.388 58.200 0.108 0.000 0.921 68 S CB -0.121 63.179 63.200 0.167 0.000 0.772 68 S HN 2.025 nan 8.310 nan 0.000 0.529 69 G N 0.801 109.654 108.800 0.088 0.000 2.176 69 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.253 69 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.253 69 G C 0.566 175.443 174.900 -0.039 0.000 0.979 69 G CA 0.178 45.288 45.100 0.016 0.000 0.641 69 G HN 0.537 nan 8.290 nan 0.000 0.530 70 W N 0.098 121.290 121.300 -0.179 0.000 2.305 70 W HA 0.065 4.725 4.660 -0.000 0.000 0.308 70 W C 0.622 176.808 176.519 -0.555 0.000 1.226 70 W CA 1.961 59.048 57.345 -0.430 0.000 1.253 70 W CB -0.044 29.185 29.460 -0.384 0.000 1.146 70 W HN 0.526 nan 8.180 nan 0.000 0.507 71 V N 2.522 122.042 119.914 -0.657 0.000 2.604 71 V HA 0.231 4.351 4.120 -0.000 0.000 0.305 71 V C -0.967 174.730 176.094 -0.663 0.000 1.043 71 V CA -0.672 60.928 62.300 -1.167 0.000 0.888 71 V CB 1.669 32.617 31.823 -1.458 0.000 0.995 71 V HN -0.058 nan 8.190 nan 0.000 0.429 72 D N 4.307 124.338 120.400 -0.615 0.000 2.411 72 D HA 0.368 5.007 4.640 -0.000 0.000 0.225 72 D C 1.080 177.229 176.300 -0.251 0.000 1.156 72 D CA 0.452 54.250 54.000 -0.337 0.000 0.874 72 D CB 1.440 42.078 40.800 -0.270 0.000 1.034 72 D HN 0.711 nan 8.370 nan 0.000 0.502 73 G N 3.248 111.983 108.800 -0.109 0.000 2.679 73 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.212 73 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.212 73 G C 1.054 175.959 174.900 0.009 0.000 1.137 73 G CA 0.235 45.358 45.100 0.039 0.000 0.787 73 G HN 0.441 nan 8.290 nan 0.000 0.534 74 K N 0.087 120.465 120.400 -0.035 0.000 2.438 74 K HA 0.402 4.722 4.320 -0.000 0.000 0.205 74 K C 0.830 177.403 176.600 -0.044 0.000 1.033 74 K CA -0.299 55.970 56.287 -0.030 0.000 1.089 74 K CB 1.168 33.652 32.500 -0.027 0.000 0.857 74 K HN 0.206 nan 8.250 nan 0.000 0.522 75 A N 1.250 124.031 122.820 -0.065 0.000 2.498 75 A HA 0.185 4.505 4.320 -0.000 0.000 0.239 75 A C 0.156 177.717 177.584 -0.038 0.000 1.068 75 A CA 0.061 52.059 52.037 -0.066 0.000 0.766 75 A CB 0.348 19.290 19.000 -0.096 0.000 1.003 75 A HN 0.034 nan 8.150 nan 0.000 0.497 76 V N 5.592 125.487 119.914 -0.031 0.000 2.334 76 V HA 0.277 4.397 4.120 -0.000 0.000 0.281 76 V C -2.162 173.924 176.094 -0.014 0.000 1.016 76 V CA -1.304 60.984 62.300 -0.020 0.000 0.832 76 V CB 1.097 32.909 31.823 -0.018 0.000 0.999 76 V HN 0.819 nan 8.190 nan 0.000 0.439 77 P HA 0.125 nan 4.420 nan 0.000 0.266 77 P C -0.682 176.619 177.300 0.001 0.000 1.195 77 P CA 0.060 63.160 63.100 0.000 0.000 0.768 77 P CB 0.598 32.302 31.700 0.006 0.000 0.838 78 V N 4.523 124.440 119.914 0.004 0.000 2.334 78 V HA 0.165 4.285 4.120 -0.000 0.000 0.281 78 V C 0.162 176.263 176.094 0.012 0.000 1.016 78 V CA -0.620 61.684 62.300 0.006 0.000 0.832 78 V CB 1.701 33.526 31.823 0.004 0.000 0.999 78 V HN 0.235 nan 8.190 nan 0.000 0.439 79 V N 5.222 125.144 119.914 0.014 0.000 2.498 79 V HA 0.351 4.471 4.120 -0.000 0.000 0.279 79 V C 0.181 176.289 176.094 0.023 0.000 1.048 79 V CA -0.459 61.854 62.300 0.020 0.000 0.967 79 V CB 1.284 33.119 31.823 0.019 0.000 0.988 79 V HN 0.917 nan 8.190 nan 0.000 0.473 80 E N 2.984 123.204 120.200 0.034 0.000 2.145 80 E HA 0.242 4.592 4.350 -0.000 0.000 0.262 80 E C -1.060 175.572 176.600 0.054 0.000 0.883 80 E CA -0.579 55.843 56.400 0.037 0.000 0.748 80 E CB 1.643 31.364 29.700 0.036 0.000 1.140 80 E HN 0.565 nan 8.360 nan 0.000 0.417 81 D N 3.745 124.170 120.400 0.042 0.000 2.422 81 D HA 0.040 4.680 4.640 -0.000 0.000 0.227 81 D C 0.619 176.947 176.300 0.046 0.000 1.190 81 D CA -0.243 53.788 54.000 0.050 0.000 0.905 81 D CB 1.168 41.988 40.800 0.034 0.000 1.034 81 D HN 0.341 nan 8.370 nan 0.000 0.507 82 V N 1.639 121.596 119.914 0.072 0.000 3.578 82 V HA 0.595 4.715 4.120 -0.000 0.000 0.290 82 V C 0.704 176.805 176.094 0.011 0.000 1.376 82 V CA 0.400 62.713 62.300 0.022 0.000 1.083 82 V CB 0.265 32.074 31.823 -0.024 0.000 0.911 82 V HN 0.463 nan 8.190 nan 0.000 0.433 83 G N -1.564 107.280 108.800 0.073 0.000 2.547 83 G HA2 0.546 4.506 3.960 -0.000 0.000 0.291 83 G HA3 0.546 4.506 3.960 -0.000 0.000 0.291 83 G C 0.377 175.326 174.900 0.082 0.000 1.471 83 G CA -0.039 45.102 45.100 0.068 0.000 0.798 83 G HN 0.473 nan 8.290 nan 0.000 0.504 84 A N -0.353 122.501 122.820 0.056 0.000 2.032 84 A HA 0.330 4.650 4.320 -0.000 0.000 0.221 84 A C 1.925 179.540 177.584 0.051 0.000 1.165 84 A CA 2.902 54.965 52.037 0.044 0.000 0.645 84 A CB -0.180 18.838 19.000 0.030 0.000 0.807 84 A HN 2.036 nan 8.150 nan 0.000 0.453 85 A N -2.632 120.238 122.820 0.084 0.000 2.594 85 A HA 0.619 4.939 4.320 -0.000 0.000 0.292 85 A C -0.373 177.273 177.584 0.104 0.000 1.026 85 A CA -0.308 51.767 52.037 0.063 0.000 0.983 85 A CB 0.124 19.149 19.000 0.043 0.000 1.233 85 A HN 0.361 nan 8.150 nan 0.000 0.519 86 F N -0.013 119.924 119.950 -0.021 0.000 2.573 86 F HA 0.579 5.106 4.527 -0.000 0.000 0.316 86 F C -1.070 174.719 175.800 -0.019 0.000 1.148 86 F CA -0.624 57.363 58.000 -0.023 0.000 0.940 86 F CB 2.045 41.032 39.000 -0.021 0.000 1.214 86 F HN -0.087 nan 8.300 nan 0.000 0.448 87 V N 5.853 125.834 119.914 0.111 0.000 2.656 87 V HA 0.601 4.721 4.120 -0.000 0.000 0.307 87 V C -0.563 175.604 176.094 0.121 0.000 1.051 87 V CA -0.812 61.557 62.300 0.116 0.000 0.893 87 V CB 2.212 34.048 31.823 0.021 0.000 0.999 87 V HN 0.698 nan 8.190 nan 0.000 0.426 88 R N 2.279 122.871 120.500 0.153 0.000 2.778 88 R HA 0.902 5.242 4.340 -0.000 0.000 0.277 88 R C -1.660 174.676 176.300 0.060 0.000 0.977 88 R CA -0.769 55.404 56.100 0.121 0.000 0.950 88 R CB 2.518 32.905 30.300 0.145 0.000 1.165 88 R HN 0.497 nan 8.270 nan 0.000 0.474 89 V N 1.527 121.465 119.914 0.039 0.000 2.668 89 V HA 0.123 4.243 4.120 -0.000 0.000 0.304 89 V C -1.044 175.062 176.094 0.019 0.000 1.071 89 V CA -0.877 61.438 62.300 0.026 0.000 0.894 89 V CB 2.043 33.880 31.823 0.023 0.000 1.008 89 V HN 0.670 nan 8.190 nan 0.000 0.425 90 D N 3.550 123.960 120.400 0.016 0.000 2.347 90 D HA 0.462 5.102 4.640 -0.000 0.000 0.235 90 D C 0.849 177.157 176.300 0.014 0.000 1.149 90 D CA 0.045 54.053 54.000 0.013 0.000 0.850 90 D CB 2.092 42.898 40.800 0.010 0.000 1.061 90 D HN 0.643 nan 8.370 nan 0.000 0.487 91 A N 2.782 125.615 122.820 0.021 0.000 2.209 91 A HA 0.019 4.339 4.320 -0.000 0.000 0.212 91 A C 1.413 179.000 177.584 0.004 0.000 1.158 91 A CA 0.145 52.195 52.037 0.022 0.000 0.742 91 A CB -0.632 18.394 19.000 0.043 0.000 0.790 91 A HN 0.816 nan 8.150 nan 0.000 0.472 92 C N -0.787 118.519 119.300 0.009 0.000 4.167 92 C HA -0.190 4.270 4.460 -0.000 0.000 0.302 92 C C 0.976 175.926 174.990 -0.067 0.000 1.384 92 C CA 0.867 59.875 59.018 -0.016 0.000 2.041 92 C CB -3.042 24.680 27.740 -0.030 0.000 1.303 92 C HN 0.959 nan 8.230 nan 0.000 0.718 93 N N -1.395 117.284 118.700 -0.035 0.000 2.753 93 N HA -0.154 4.586 4.740 -0.000 0.000 0.251 93 N C 0.283 175.623 175.510 -0.283 0.000 1.097 93 N CA 1.873 54.823 53.050 -0.167 0.000 0.786 93 N CB -0.929 37.330 38.487 -0.380 0.000 1.137 93 N HN 1.112 nan 8.380 nan 0.000 0.566 94 G N -1.486 107.206 108.800 -0.180 0.000 2.642 94 G HA2 0.573 4.533 3.960 -0.000 0.000 0.291 94 G HA3 0.573 4.533 3.960 -0.000 0.000 0.291 94 G C -0.264 174.491 174.900 -0.241 0.000 1.345 94 G CA -0.707 44.216 45.100 -0.295 0.000 1.043 94 G HN 0.109 nan 8.290 nan 0.000 0.528 95 F N -0.310 119.621 119.950 -0.032 0.000 2.444 95 F HA 0.400 4.927 4.527 -0.000 0.000 0.331 95 F C 1.737 177.549 175.800 0.021 0.000 1.167 95 F CA 0.331 58.345 58.000 0.023 0.000 1.262 95 F CB 1.264 40.250 39.000 -0.024 0.000 1.196 95 F HN 0.451 nan 8.300 nan 0.000 0.583 96 A N 1.197 124.159 122.820 0.237 0.000 1.929 96 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 96 A C 1.951 179.581 177.584 0.077 0.000 1.176 96 A CA 1.129 53.252 52.037 0.143 0.000 0.628 96 A CB -0.618 18.507 19.000 0.209 0.000 0.816 96 A HN 0.808 nan 8.150 nan 0.000 0.444 97 Q N -0.109 119.698 119.800 0.013 0.000 2.096 97 Q HA -0.107 4.233 4.340 -0.000 0.000 0.204 97 Q C -0.561 175.430 176.000 -0.014 0.000 0.982 97 Q CA 2.411 58.193 55.803 -0.035 0.000 0.850 97 Q CB -1.395 27.272 28.738 -0.119 0.000 0.901 97 Q HN 0.507 nan 8.270 nan 0.000 0.422 98 P HA -0.105 nan 4.420 nan 0.000 0.218 98 P C 0.595 177.901 177.300 0.010 0.000 1.149 98 P CA 1.724 64.821 63.100 -0.005 0.000 0.817 98 P CB -0.054 31.652 31.700 0.010 0.000 0.785 99 A N -0.441 122.397 122.820 0.030 0.000 1.898 99 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 99 A C 2.079 179.682 177.584 0.033 0.000 1.181 99 A CA 1.319 53.374 52.037 0.030 0.000 0.620 99 A CB -1.627 17.397 19.000 0.041 0.000 0.819 99 A HN 0.158 nan 8.150 nan 0.000 0.442 100 L N -0.029 121.220 121.223 0.042 0.000 2.046 100 L HA -0.046 4.294 4.340 -0.000 0.000 0.208 100 L C 2.570 179.466 176.870 0.044 0.000 1.077 100 L CA 2.308 57.183 54.840 0.059 0.000 0.747 100 L CB -0.936 41.169 42.059 0.077 0.000 0.896 100 L HN 0.320 nan 8.230 nan 0.000 0.432 101 A N -0.323 122.505 122.820 0.012 0.000 1.933 101 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 101 A C 2.442 180.026 177.584 -0.001 0.000 1.175 101 A CA 1.774 53.806 52.037 -0.009 0.000 0.628 101 A CB -1.182 17.800 19.000 -0.030 0.000 0.814 101 A HN 0.610 nan 8.150 nan 0.000 0.444 102 A N -0.839 121.984 122.820 0.005 0.000 2.015 102 A HA 0.275 4.595 4.320 -0.000 0.000 0.219 102 A C 2.121 179.715 177.584 0.016 0.000 1.163 102 A CA 1.837 53.878 52.037 0.006 0.000 0.646 102 A CB -0.480 18.523 19.000 0.006 0.000 0.806 102 A HN 1.115 nan 8.150 nan 0.000 0.448 103 A N -1.442 121.395 122.820 0.028 0.000 2.431 103 A HA 0.282 4.602 4.320 -0.000 0.000 0.239 103 A C 1.854 179.472 177.584 0.056 0.000 1.230 103 A CA 0.553 52.611 52.037 0.036 0.000 0.928 103 A CB -0.285 18.735 19.000 0.033 0.000 1.006 103 A HN 0.452 nan 8.150 nan 0.000 0.520 104 R N 1.136 121.676 120.500 0.066 0.000 2.096 104 R HA -0.198 4.142 4.340 -0.000 0.000 0.240 104 R C 2.405 178.758 176.300 0.089 0.000 1.139 104 R CA 2.435 58.598 56.100 0.105 0.000 0.952 104 R CB -0.242 30.073 30.300 0.025 0.000 0.854 104 R HN 0.606 nan 8.270 nan 0.000 0.436 105 S N 0.588 116.312 115.700 0.040 0.000 2.368 105 S HA -0.182 4.288 4.470 -0.000 0.000 0.225 105 S C 2.005 176.630 174.600 0.041 0.000 1.030 105 S CA 1.247 59.466 58.200 0.032 0.000 0.999 105 S CB -0.545 62.663 63.200 0.013 0.000 0.844 105 S HN 0.384 nan 8.310 nan 0.000 0.459 106 L N 0.933 122.178 121.223 0.037 0.000 2.056 106 L HA 0.164 4.504 4.340 -0.000 0.000 0.207 106 L C 2.285 179.175 176.870 0.034 0.000 1.078 106 L CA 1.479 56.338 54.840 0.031 0.000 0.749 106 L CB -0.938 41.137 42.059 0.027 0.000 0.901 106 L HN 0.409 nan 8.230 nan 0.000 0.433 107 L N -0.408 120.843 121.223 0.047 0.000 2.017 107 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 107 L C 2.346 179.242 176.870 0.042 0.000 1.073 107 L CA 1.913 56.772 54.840 0.031 0.000 0.745 107 L CB -0.525 41.563 42.059 0.049 0.000 0.894 107 L HN 0.305 nan 8.230 nan 0.000 0.432 108 I N -0.520 120.114 120.570 0.107 0.000 2.252 108 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 108 I C 1.998 178.144 176.117 0.049 0.000 1.102 108 I CA 1.195 62.560 61.300 0.107 0.000 1.385 108 I CB -0.542 37.538 38.000 0.133 0.000 1.064 108 I HN 0.292 nan 8.210 nan 0.000 0.414 109 D N 1.164 121.587 120.400 0.037 0.000 2.117 109 D HA -0.165 4.475 4.640 -0.000 0.000 0.197 109 D C 2.182 178.490 176.300 0.014 0.000 0.987 109 D CA 1.279 55.293 54.000 0.023 0.000 0.829 109 D CB -0.141 40.671 40.800 0.020 0.000 0.961 109 D HN 0.313 nan 8.370 nan 0.000 0.460 110 K N 0.580 120.986 120.400 0.011 0.000 2.057 110 K HA -0.012 4.308 4.320 -0.000 0.000 0.206 110 K C 2.170 178.763 176.600 -0.011 0.000 1.050 110 K CA 1.017 57.305 56.287 0.002 0.000 0.935 110 K CB -0.069 32.432 32.500 0.000 0.000 0.715 110 K HN 0.010 nan 8.250 nan 0.000 0.439 111 A N 1.777 124.584 122.820 -0.022 0.000 1.902 111 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 111 A C 2.070 179.640 177.584 -0.024 0.000 1.181 111 A CA 1.385 53.398 52.037 -0.041 0.000 0.623 111 A CB -0.383 18.580 19.000 -0.062 0.000 0.818 111 A HN 0.214 nan 8.150 nan 0.000 0.443 112 R N -0.998 119.498 120.500 -0.006 0.000 2.115 112 R HA -0.044 4.296 4.340 -0.000 0.000 0.226 112 R C 2.595 178.894 176.300 -0.002 0.000 1.100 112 R CA 1.303 57.403 56.100 -0.002 0.000 0.980 112 R CB -0.303 30.002 30.300 0.010 0.000 0.875 112 R HN 0.558 nan 8.270 nan 0.000 0.445 113 S N 0.335 116.035 115.700 0.000 0.000 2.348 113 S HA -0.011 4.459 4.470 -0.000 0.000 0.219 113 S C 1.959 176.559 174.600 -0.001 0.000 1.033 113 S CA 0.999 59.200 58.200 0.002 0.000 0.974 113 S CB 0.015 63.218 63.200 0.005 0.000 0.868 113 S HN 0.390 nan 8.310 nan 0.000 0.459 114 A N -0.520 122.298 122.820 -0.003 0.000 2.072 114 A HA 0.483 4.803 4.320 -0.000 0.000 0.216 114 A C 1.815 179.393 177.584 -0.010 0.000 1.156 114 A CA 1.335 53.370 52.037 -0.003 0.000 0.701 114 A CB -0.825 18.176 19.000 0.002 0.000 0.816 114 A HN 1.314 nan 8.150 nan 0.000 0.458 115 G N -2.487 106.302 108.800 -0.018 0.000 2.339 115 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.209 115 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.209 115 G C 0.268 175.142 174.900 -0.044 0.000 1.015 115 G CA 0.434 45.518 45.100 -0.027 0.000 0.635 115 G HN 1.678 nan 8.290 nan 0.000 0.499 116 V N -0.025 119.861 119.914 -0.046 0.000 3.147 116 V HA 0.929 5.049 4.120 -0.000 0.000 0.299 116 V C -1.153 174.897 176.094 -0.073 0.000 1.302 116 V CA 0.460 62.718 62.300 -0.071 0.000 1.015 116 V CB 1.918 33.703 31.823 -0.063 0.000 1.086 116 V HN 2.146 nan 8.190 nan 0.000 0.437 117 A N 5.383 128.132 122.820 -0.118 0.000 2.574 117 A HA 0.878 5.198 4.320 -0.000 0.000 0.297 117 A C -1.609 175.839 177.584 -0.226 0.000 1.062 117 A CA -0.504 51.452 52.037 -0.135 0.000 0.686 117 A CB 1.661 20.598 19.000 -0.105 0.000 1.285 117 A HN 0.908 nan 8.150 nan 0.000 0.403 118 I N 1.282 121.656 120.570 -0.327 0.000 2.493 118 I HA 0.488 4.657 4.170 -0.000 0.000 0.298 118 I C -1.168 174.654 176.117 -0.492 0.000 0.998 118 I CA -0.934 60.074 61.300 -0.486 0.000 1.137 118 I CB 1.940 39.458 38.000 -0.804 0.000 1.310 118 I HN 0.599 nan 8.210 nan 0.000 0.445 119 L N 6.713 127.720 121.223 -0.361 0.000 2.343 119 L HA 0.714 5.054 4.340 -0.000 0.000 0.278 119 L C -0.640 176.108 176.870 -0.205 0.000 0.996 119 L CA -0.235 54.466 54.840 -0.231 0.000 0.831 119 L CB 1.387 43.371 42.059 -0.126 0.000 1.232 119 L HN 0.597 nan 8.230 nan 0.000 0.413 120 A N 7.006 129.735 122.820 -0.151 0.000 2.316 120 A HA 0.678 4.998 4.320 -0.000 0.000 0.324 120 A C -0.533 177.045 177.584 -0.010 0.000 1.375 120 A CA -0.396 51.602 52.037 -0.065 0.000 0.882 120 A CB -0.123 18.895 19.000 0.031 0.000 1.152 120 A HN 0.695 nan 8.150 nan 0.000 0.512 121 I N 3.189 123.749 120.570 -0.017 0.000 2.365 121 I HA 0.444 4.614 4.170 -0.000 0.000 0.291 121 I C 0.648 176.752 176.117 -0.022 0.000 1.004 121 I CA -0.391 60.908 61.300 -0.002 0.000 1.311 121 I CB 1.208 39.220 38.000 0.019 0.000 1.401 121 I HN 0.819 nan 8.210 nan 0.000 0.491 122 R N 3.784 124.269 120.500 -0.025 0.000 2.807 122 R HA 0.713 5.053 4.340 -0.000 0.000 0.276 122 R C 0.276 176.549 176.300 -0.045 0.000 0.979 122 R CA -0.553 55.507 56.100 -0.067 0.000 0.928 122 R CB 1.653 31.908 30.300 -0.075 0.000 1.191 122 R HN 0.772 nan 8.270 nan 0.000 0.471 123 G N 1.073 109.812 108.800 -0.101 0.000 2.246 123 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.273 123 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.273 123 G C -0.292 174.692 174.900 0.141 0.000 1.055 123 G CA 0.498 45.628 45.100 0.051 0.000 0.851 123 G HN 0.960 nan 8.290 nan 0.000 0.500 124 S N -1.095 114.626 115.700 0.035 0.000 2.621 124 S HA 0.771 5.241 4.470 -0.000 0.000 0.302 124 S C -0.594 174.026 174.600 0.034 0.000 1.093 124 S CA -0.929 57.325 58.200 0.091 0.000 1.017 124 S CB 1.888 65.141 63.200 0.087 0.000 1.077 124 S HN 0.388 nan 8.310 nan 0.000 0.517 125 H N 0.764 119.845 119.070 0.019 0.000 2.511 125 H HA 0.488 5.044 4.556 -0.000 0.000 0.328 125 H C -0.666 174.837 175.328 0.292 0.000 1.044 125 H CA -0.288 55.805 56.048 0.075 0.000 1.212 125 H CB 0.765 30.418 29.762 -0.181 0.000 1.428 125 H HN 0.651 nan 8.280 nan 0.000 0.483 126 H N 3.884 123.151 119.070 0.329 0.000 2.587 126 H HA 0.152 4.708 4.556 -0.000 0.000 0.325 126 H C -1.077 174.498 175.328 0.410 0.000 1.012 126 H CA -0.599 55.645 56.048 0.326 0.000 1.213 126 H CB 0.554 30.427 29.762 0.185 0.000 1.431 126 H HN 0.595 nan 8.280 nan 0.000 0.492 127 F N 4.108 124.191 119.950 0.223 0.000 2.841 127 F HA 0.546 5.073 4.527 -0.000 0.000 0.358 127 F C -0.621 175.216 175.800 0.063 0.000 1.261 127 F CA -0.205 57.848 58.000 0.089 0.000 1.233 127 F CB -0.121 38.742 39.000 -0.229 0.000 1.008 127 F HN 0.595 nan 8.300 nan 0.000 0.507 128 A N 0.043 122.975 122.820 0.187 0.000 2.524 128 A HA 0.883 5.202 4.320 -0.000 0.000 0.289 128 A C -0.744 176.837 177.584 -0.005 0.000 1.248 128 A CA -0.359 51.713 52.037 0.059 0.000 0.712 128 A CB 0.201 19.182 19.000 -0.032 0.000 1.312 128 A HN 0.337 nan 8.150 nan 0.000 0.441 129 A N -1.003 121.603 122.820 -0.356 0.000 2.346 129 A HA 0.494 4.814 4.320 -0.000 0.000 0.252 129 A C 0.693 178.075 177.584 -0.337 0.000 1.089 129 A CA 0.078 51.720 52.037 -0.658 0.000 0.797 129 A CB 0.073 18.530 19.000 -0.905 0.000 1.047 129 A HN 1.519 nan 8.150 nan 0.000 0.494 130 L N 0.956 122.023 121.223 -0.260 0.000 2.354 130 L HA 0.079 4.418 4.340 -0.000 0.000 0.212 130 L C 2.160 178.973 176.870 -0.095 0.000 1.091 130 L CA 1.147 55.912 54.840 -0.126 0.000 0.828 130 L CB -0.690 41.312 42.059 -0.094 0.000 0.973 130 L HN 0.960 nan 8.230 nan 0.000 0.461 131 W N -0.063 121.221 121.300 -0.027 0.000 2.331 131 W HA -0.109 4.551 4.660 0.000 0.000 0.291 131 W C -0.927 175.591 176.519 -0.003 0.000 1.214 131 W CA 0.703 58.033 57.345 -0.025 0.000 1.228 131 W CB -2.404 27.030 29.460 -0.043 0.000 1.135 131 W HN 0.280 nan 8.180 nan 0.000 0.537 132 P HA -0.103 nan 4.420 nan 0.000 0.222 132 P C 1.026 178.276 177.300 -0.083 0.000 1.147 132 P CA 1.994 64.874 63.100 -0.367 0.000 0.790 132 P CB -0.147 31.125 31.700 -0.714 0.000 0.780 133 D N -1.305 119.077 120.400 -0.029 0.000 2.249 133 D HA -0.072 4.567 4.640 -0.000 0.000 0.205 133 D C 1.831 178.251 176.300 0.200 0.000 0.962 133 D CA 1.047 55.094 54.000 0.079 0.000 0.860 133 D CB -0.255 40.616 40.800 0.118 0.000 0.955 133 D HN 0.164 nan 8.370 nan 0.000 0.505 134 V N -1.480 118.540 119.914 0.176 0.000 3.125 134 V HA 0.090 4.210 4.120 -0.000 0.000 0.249 134 V C 2.115 178.327 176.094 0.198 0.000 1.113 134 V CA 0.555 62.994 62.300 0.233 0.000 1.106 134 V CB -0.210 31.644 31.823 0.052 0.000 0.768 134 V HN -0.051 nan 8.190 nan 0.000 0.468 135 E N 1.769 122.066 120.200 0.161 0.000 2.070 135 E HA -0.218 4.132 4.350 -0.000 0.000 0.197 135 E C -0.112 176.521 176.600 0.056 0.000 1.004 135 E CA 2.390 58.878 56.400 0.145 0.000 0.805 135 E CB -1.034 28.822 29.700 0.260 0.000 0.744 135 E HN 0.524 nan 8.360 nan 0.000 0.451 136 P HA -0.151 nan 4.420 nan 0.000 0.216 136 P C 0.777 177.938 177.300 -0.233 0.000 1.150 136 P CA 1.320 64.303 63.100 -0.196 0.000 0.837 136 P CB -0.140 31.340 31.700 -0.367 0.000 0.786 137 F N -0.095 119.837 119.950 -0.030 0.000 2.146 137 F HA -0.095 4.431 4.527 -0.000 0.000 0.298 137 F C 2.472 178.233 175.800 -0.065 0.000 1.096 137 F CA 1.352 59.319 58.000 -0.055 0.000 1.275 137 F CB -1.529 37.422 39.000 -0.082 0.000 1.008 137 F HN -0.119 nan 8.300 nan 0.000 0.480 138 A N -0.126 122.755 122.820 0.101 0.000 1.969 138 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 138 A C 2.053 179.653 177.584 0.026 0.000 1.169 138 A CA 1.436 53.489 52.037 0.027 0.000 0.635 138 A CB -0.709 18.286 19.000 -0.009 0.000 0.810 138 A HN 0.438 nan 8.150 nan 0.000 0.445 139 E N -0.266 119.944 120.200 0.016 0.000 2.268 139 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 139 E C 1.342 177.942 176.600 -0.001 0.000 0.995 139 E CA 0.996 57.396 56.400 0.000 0.000 0.836 139 E CB -0.105 29.588 29.700 -0.010 0.000 0.763 139 E HN 0.732 nan 8.360 nan 0.000 0.491 140 Q N -0.673 119.130 119.800 0.005 0.000 2.246 140 Q HA 0.143 4.483 4.340 -0.000 0.000 0.202 140 Q C 0.682 176.700 176.000 0.030 0.000 0.883 140 Q CA 0.280 56.089 55.803 0.011 0.000 0.952 140 Q CB 1.137 29.878 28.738 0.005 0.000 1.078 140 Q HN 0.362 nan 8.270 nan 0.000 0.493 141 G N 0.694 109.514 108.800 0.035 0.000 2.159 141 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.256 141 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.256 141 G C -0.020 174.887 174.900 0.012 0.000 0.977 141 G CA -0.087 45.040 45.100 0.044 0.000 0.652 141 G HN 0.265 nan 8.290 nan 0.000 0.531 142 L N 0.013 121.238 121.223 0.004 0.000 2.352 142 L HA 0.756 5.096 4.340 -0.000 0.000 0.269 142 L C 0.584 177.375 176.870 -0.133 0.000 1.034 142 L CA -1.405 53.403 54.840 -0.052 0.000 0.806 142 L CB 1.887 43.960 42.059 0.024 0.000 1.244 142 L HN -0.084 nan 8.230 nan 0.000 0.447 143 V N 1.195 120.961 119.914 -0.247 0.000 2.472 143 V HA 0.742 4.862 4.120 -0.000 0.000 0.290 143 V C 0.063 175.978 176.094 -0.297 0.000 1.037 143 V CA -0.360 61.734 62.300 -0.343 0.000 0.908 143 V CB 1.442 33.023 31.823 -0.403 0.000 0.985 143 V HN 0.862 nan 8.190 nan 0.000 0.454 144 A N 5.451 128.056 122.820 -0.358 0.000 2.449 144 A HA 0.870 5.190 4.320 -0.000 0.000 0.302 144 A C -1.332 176.114 177.584 -0.229 0.000 1.048 144 A CA -0.505 51.348 52.037 -0.306 0.000 0.708 144 A CB 1.496 20.329 19.000 -0.278 0.000 1.274 144 A HN 0.758 nan 8.150 nan 0.000 0.410 145 L N 1.408 122.558 121.223 -0.123 0.000 2.385 145 L HA 0.744 5.084 4.340 -0.000 0.000 0.273 145 L C -0.229 176.608 176.870 -0.054 0.000 0.990 145 L CA -0.383 54.457 54.840 -0.000 0.000 0.821 145 L CB 2.207 44.309 42.059 0.073 0.000 1.279 145 L HN 0.768 nan 8.230 nan 0.000 0.412 146 S N 3.463 119.147 115.700 -0.025 0.000 2.569 146 S HA 0.870 5.340 4.470 -0.000 0.000 0.280 146 S C -1.134 173.456 174.600 -0.017 0.000 1.111 146 S CA -0.548 57.631 58.200 -0.034 0.000 0.887 146 S CB 1.747 64.932 63.200 -0.027 0.000 1.095 146 S HN 0.489 nan 8.310 nan 0.000 0.476 147 M N 2.800 122.383 119.600 -0.029 0.000 2.378 147 M HA 0.597 5.077 4.480 -0.000 0.000 0.289 147 M C -1.558 174.715 176.300 -0.045 0.000 1.136 147 M CA -0.442 54.844 55.300 -0.023 0.000 0.917 147 M CB 2.225 34.819 32.600 -0.010 0.000 1.669 147 M HN 0.290 nan 8.290 nan 0.000 0.461 148 V N 3.133 123.013 119.914 -0.057 0.000 2.569 148 V HA 0.528 4.648 4.120 -0.000 0.000 0.301 148 V C -0.980 175.103 176.094 -0.018 0.000 1.044 148 V CA -1.036 61.222 62.300 -0.070 0.000 0.874 148 V CB 2.093 33.796 31.823 -0.200 0.000 1.002 148 V HN 0.971 nan 8.190 nan 0.000 0.424 149 N N 3.191 121.899 118.700 0.013 0.000 2.508 149 N HA 0.444 5.184 4.740 -0.000 0.000 0.285 149 N C 0.155 175.728 175.510 0.106 0.000 1.144 149 N CA -0.169 52.919 53.050 0.063 0.000 0.978 149 N CB 2.261 40.797 38.487 0.081 0.000 1.180 149 N HN 0.619 nan 8.380 nan 0.000 0.484 150 S N 1.450 117.245 115.700 0.159 0.000 4.089 150 S HA 0.438 4.908 4.470 -0.000 0.000 0.191 150 S C 0.225 175.014 174.600 0.316 0.000 0.964 150 S CA -0.566 57.771 58.200 0.230 0.000 1.612 150 S CB 0.350 63.677 63.200 0.212 0.000 0.736 150 S HN 0.681 nan 8.310 nan 0.000 0.773 151 M N 1.902 121.646 119.600 0.240 0.000 2.395 151 M HA 0.444 4.924 4.480 -0.000 0.000 0.307 151 M C -1.317 174.985 176.300 0.002 0.000 1.091 151 M CA -0.291 55.067 55.300 0.096 0.000 0.919 151 M CB 2.090 34.709 32.600 0.032 0.000 1.662 151 M HN 0.561 nan 8.290 nan 0.000 0.440 152 T N 3.612 118.124 114.554 -0.070 0.000 2.709 152 T HA 0.027 4.377 4.350 -0.000 0.000 0.269 152 T C 0.502 175.200 174.700 -0.004 0.000 1.008 152 T CA 0.676 62.776 62.100 -0.000 0.000 1.194 152 T CB -0.715 68.135 68.868 -0.031 0.000 0.986 152 T HN 0.908 nan 8.240 nan 0.000 0.508 153 C N 1.385 120.722 119.300 0.063 0.000 4.214 153 C HA 0.355 4.815 4.460 -0.000 0.000 0.336 153 C C -0.230 174.818 174.990 0.098 0.000 2.348 153 C CA -0.656 58.410 59.018 0.081 0.000 1.505 153 C CB -0.732 27.090 27.740 0.138 0.000 2.638 153 C HN 0.527 nan 8.230 nan 0.000 0.514 154 V N 2.592 122.573 119.914 0.111 0.000 2.417 154 V HA 0.547 4.667 4.120 -0.000 0.000 0.291 154 V C 0.082 176.183 176.094 0.010 0.000 1.024 154 V CA -0.221 62.150 62.300 0.118 0.000 0.861 154 V CB 1.731 33.694 31.823 0.233 0.000 0.985 154 V HN 0.249 nan 8.190 nan 0.000 0.436 155 V N 7.936 127.844 119.914 -0.009 0.000 2.427 155 V HA 0.204 4.324 4.120 -0.000 0.000 0.268 155 V C -2.062 173.969 176.094 -0.106 0.000 1.046 155 V CA -1.476 60.768 62.300 -0.093 0.000 0.970 155 V CB 0.869 32.659 31.823 -0.055 0.000 1.001 155 V HN 0.749 nan 8.190 nan 0.000 0.476 156 P HA 0.029 nan 4.420 nan 0.000 0.267 156 P C -0.184 177.105 177.300 -0.017 0.000 1.200 156 P CA -0.117 62.851 63.100 -0.220 0.000 0.772 156 P CB 0.241 31.630 31.700 -0.519 0.000 0.855 157 H N 1.818 120.902 119.070 0.023 0.000 3.125 157 H HA 0.232 4.788 4.556 -0.000 0.000 0.310 157 H C 1.642 176.967 175.328 -0.006 0.000 0.980 157 H CA 2.201 58.264 56.048 0.026 0.000 1.422 157 H CB -0.585 29.222 29.762 0.075 0.000 1.432 157 H HN 0.722 nan 8.280 nan 0.000 0.577 158 G N 2.324 110.840 108.800 -0.473 0.000 2.225 158 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.254 158 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.254 158 G C 0.516 175.306 174.900 -0.185 0.000 0.988 158 G CA 0.264 45.166 45.100 -0.329 0.000 0.625 158 G HN 0.972 nan 8.290 nan 0.000 0.527 159 A N -0.014 122.710 122.820 -0.160 0.000 2.246 159 A HA 0.805 5.125 4.320 -0.000 0.000 0.291 159 A C 1.352 178.860 177.584 -0.127 0.000 1.103 159 A CA 0.653 52.603 52.037 -0.145 0.000 0.844 159 A CB 0.387 19.279 19.000 -0.180 0.000 1.136 159 A HN 1.020 nan 8.150 nan 0.000 0.500 160 R N -1.290 119.140 120.500 -0.117 0.000 2.373 160 R HA 0.256 4.596 4.340 -0.000 0.000 0.221 160 R C -0.420 175.826 176.300 -0.091 0.000 0.893 160 R CA -0.081 55.963 56.100 -0.094 0.000 1.049 160 R CB 0.310 30.562 30.300 -0.081 0.000 1.119 160 R HN 0.552 nan 8.270 nan 0.000 0.535 161 Q N 1.356 121.087 119.800 -0.115 0.000 2.451 161 Q HA 0.472 4.812 4.340 -0.000 0.000 0.281 161 Q C -2.732 173.184 176.000 -0.140 0.000 1.099 161 Q CA -2.491 53.245 55.803 -0.111 0.000 0.806 161 Q CB 2.564 31.233 28.738 -0.114 0.000 1.419 161 Q HN -0.027 nan 8.270 nan 0.000 0.427 162 P HA 0.163 nan 4.420 nan 0.000 0.272 162 P C -0.228 176.976 177.300 -0.161 0.000 1.223 162 P CA -0.137 62.896 63.100 -0.112 0.000 0.784 162 P CB 1.363 33.035 31.700 -0.047 0.000 0.923 163 L N 0.922 122.032 121.223 -0.188 0.000 1.998 163 L HA 0.340 4.680 4.340 -0.000 0.000 0.194 163 L C 0.094 177.038 176.870 0.123 0.000 1.198 163 L CA 0.507 55.242 54.840 -0.175 0.000 1.134 163 L CB -0.106 41.672 42.059 -0.469 0.000 2.366 163 L HN 0.024 nan 8.230 nan 0.000 0.504 164 F N 0.949 120.958 119.950 0.099 0.000 2.403 164 F HA 0.591 5.118 4.527 -0.000 0.000 0.320 164 F C 1.450 177.318 175.800 0.113 0.000 1.176 164 F CA -0.584 57.493 58.000 0.129 0.000 1.206 164 F CB -0.394 38.666 39.000 0.101 0.000 1.235 164 F HN 0.101 nan 8.300 nan 0.000 0.565 165 G N -0.621 108.377 108.800 0.331 0.000 2.537 165 G HA2 0.383 4.343 3.960 -0.000 0.000 0.297 165 G HA3 0.383 4.343 3.960 -0.000 0.000 0.297 165 G C 0.667 175.697 174.900 0.218 0.000 1.310 165 G CA -0.007 45.226 45.100 0.223 0.000 1.027 165 G HN 0.706 nan 8.290 nan 0.000 0.505 166 T N -1.675 112.994 114.554 0.191 0.000 3.007 166 T HA -0.118 4.232 4.350 -0.000 0.000 0.270 166 T C 0.853 175.644 174.700 0.152 0.000 1.107 166 T CA 0.686 62.897 62.100 0.185 0.000 1.118 166 T CB -0.393 68.589 68.868 0.191 0.000 0.889 166 T HN 0.509 nan 8.240 nan 0.000 0.506 167 N N 2.132 120.909 118.700 0.128 0.000 2.684 167 N HA -0.097 4.643 4.740 -0.000 0.000 0.284 167 N C -2.639 172.912 175.510 0.069 0.000 1.067 167 N CA 0.772 53.870 53.050 0.081 0.000 0.791 167 N CB -0.685 37.831 38.487 0.049 0.000 0.934 167 N HN 0.465 nan 8.380 nan 0.000 0.566 168 P HA 0.295 nan 4.420 nan 0.000 0.274 168 P C 0.108 177.433 177.300 0.043 0.000 1.237 168 P CA -0.189 62.941 63.100 0.049 0.000 0.793 168 P CB 1.156 32.872 31.700 0.026 0.000 0.977 169 I N 0.562 121.183 120.570 0.084 0.000 2.545 169 I HA 0.608 4.778 4.170 -0.000 0.000 0.292 169 I C -0.189 176.012 176.117 0.140 0.000 1.040 169 I CA -0.898 60.466 61.300 0.106 0.000 1.068 169 I CB 2.177 40.272 38.000 0.157 0.000 1.251 169 I HN 0.355 nan 8.210 nan 0.000 0.424 170 A N 5.429 128.290 122.820 0.067 0.000 2.454 170 A HA 0.880 5.199 4.320 -0.000 0.000 0.302 170 A C -1.689 175.825 177.584 -0.117 0.000 1.079 170 A CA -0.431 51.602 52.037 -0.008 0.000 0.731 170 A CB 1.760 20.773 19.000 0.021 0.000 1.299 170 A HN 0.583 nan 8.150 nan 0.000 0.413 171 F N 0.760 120.328 119.950 -0.636 0.000 2.581 171 F HA 0.695 5.222 4.527 -0.000 0.000 0.311 171 F C 0.011 175.556 175.800 -0.425 0.000 1.113 171 F CA -0.094 57.530 58.000 -0.627 0.000 0.935 171 F CB 2.105 40.476 39.000 -1.049 0.000 1.232 171 F HN 0.884 nan 8.300 nan 0.000 0.445 172 G N 3.090 111.315 108.800 -0.957 0.000 2.662 172 G HA2 0.793 4.753 3.960 -0.000 0.000 0.302 172 G HA3 0.793 4.753 3.960 -0.000 0.000 0.302 172 G C -2.178 172.253 174.900 -0.780 0.000 1.389 172 G CA -0.542 44.185 45.100 -0.621 0.000 0.998 172 G HN 1.104 nan 8.290 nan 0.000 0.502 173 A N 3.415 125.986 122.820 -0.415 0.000 2.520 173 A HA 0.959 5.279 4.320 -0.000 0.000 0.298 173 A C -2.972 174.668 177.584 0.093 0.000 1.051 173 A CA -1.430 50.514 52.037 -0.155 0.000 0.690 173 A CB 2.570 21.615 19.000 0.075 0.000 1.281 173 A HN 0.540 nan 8.150 nan 0.000 0.402 174 P HA 0.525 nan 4.420 nan 0.000 0.276 174 P C -1.132 176.281 177.300 0.189 0.000 1.244 174 P CA -0.227 62.972 63.100 0.165 0.000 0.801 174 P CB 0.891 32.683 31.700 0.152 0.000 1.006 175 R N -0.167 120.378 120.500 0.074 0.000 2.604 175 R HA 0.685 5.025 4.340 -0.000 0.000 0.281 175 R C 0.492 176.788 176.300 -0.008 0.000 1.020 175 R CA -0.953 55.153 56.100 0.010 0.000 0.899 175 R CB 0.934 31.227 30.300 -0.011 0.000 1.205 175 R HN 0.260 nan 8.270 nan 0.000 0.450 176 A N 2.104 124.909 122.820 -0.025 0.000 1.972 176 A HA -0.007 4.313 4.320 -0.000 0.000 0.219 176 A C 1.530 179.091 177.584 -0.038 0.000 1.169 176 A CA 1.551 53.569 52.037 -0.032 0.000 0.635 176 A CB -0.469 18.504 19.000 -0.045 0.000 0.810 176 A HN 0.883 nan 8.150 nan 0.000 0.446 177 G N -1.676 107.100 108.800 -0.040 0.000 3.605 177 G HA2 0.500 4.460 3.960 -0.000 0.000 0.277 177 G HA3 0.500 4.460 3.960 -0.000 0.000 0.277 177 G C 0.328 175.201 174.900 -0.044 0.000 1.093 177 G CA 0.648 45.725 45.100 -0.038 0.000 0.821 177 G HN 1.058 nan 8.290 nan 0.000 0.532 178 G N -0.498 108.265 108.800 -0.062 0.000 2.427 178 G HA2 0.421 4.381 3.960 -0.000 0.000 0.306 178 G HA3 0.421 4.381 3.960 -0.000 0.000 0.306 178 G C -1.163 173.646 174.900 -0.151 0.000 1.280 178 G CA -0.897 44.143 45.100 -0.100 0.000 0.837 178 G HN 0.171 nan 8.290 nan 0.000 0.482 179 E N 0.642 120.669 120.200 -0.289 0.000 2.392 179 E HA 0.333 4.683 4.350 -0.000 0.000 0.259 179 E C -2.182 174.277 176.600 -0.235 0.000 1.108 179 E CA -1.112 55.028 56.400 -0.434 0.000 0.916 179 E CB 0.515 29.524 29.700 -1.152 0.000 0.989 179 E HN 0.129 nan 8.360 nan 0.000 0.432 180 P HA -0.063 nan 4.420 nan 0.000 0.266 180 P C -0.683 176.703 177.300 0.145 0.000 1.193 180 P CA 0.563 63.691 63.100 0.047 0.000 0.770 180 P CB 0.340 32.085 31.700 0.075 0.000 0.836 181 I N 2.733 123.379 120.570 0.125 0.000 2.379 181 I HA 0.167 4.337 4.170 -0.000 0.000 0.290 181 I C -0.158 176.045 176.117 0.143 0.000 1.063 181 I CA 0.003 61.410 61.300 0.178 0.000 1.351 181 I CB 0.375 38.499 38.000 0.207 0.000 1.410 181 I HN -0.019 nan 8.210 nan 0.000 0.505 182 V N 7.704 127.713 119.914 0.158 0.000 2.686 182 V HA 0.498 4.618 4.120 -0.000 0.000 0.306 182 V C -0.600 175.585 176.094 0.152 0.000 1.065 182 V CA -0.664 61.680 62.300 0.073 0.000 0.894 182 V CB 1.785 33.638 31.823 0.050 0.000 1.004 182 V HN 0.544 nan 8.190 nan 0.000 0.424 183 F N 1.330 121.372 119.950 0.154 0.000 2.603 183 F HA 0.966 5.493 4.527 -0.000 0.000 0.317 183 F C -1.028 174.857 175.800 0.141 0.000 1.066 183 F CA -1.331 56.734 58.000 0.109 0.000 0.941 183 F CB 1.996 41.057 39.000 0.102 0.000 1.291 183 F HN 0.444 nan 8.300 nan 0.000 0.472 184 D N 2.953 123.606 120.400 0.423 0.000 2.616 184 D HA 0.508 5.148 4.640 -0.000 0.000 0.238 184 D C -1.892 174.553 176.300 0.241 0.000 1.354 184 D CA -0.237 53.945 54.000 0.305 0.000 0.970 184 D CB 1.611 42.597 40.800 0.310 0.000 1.369 184 D HN 0.847 nan 8.370 nan 0.000 0.585 185 L N 0.966 122.312 121.223 0.205 0.000 2.408 185 L HA 1.029 5.369 4.340 -0.000 0.000 0.268 185 L C -0.284 176.602 176.870 0.027 0.000 0.986 185 L CA -1.233 53.639 54.840 0.053 0.000 0.820 185 L CB 1.650 43.657 42.059 -0.087 0.000 1.303 185 L HN 0.278 nan 8.230 nan 0.000 0.411 186 A N 1.127 123.952 122.820 0.009 0.000 2.371 186 A HA 0.536 4.855 4.320 -0.000 0.000 0.257 186 A C 1.093 178.697 177.584 0.033 0.000 1.089 186 A CA 0.239 52.307 52.037 0.052 0.000 0.794 186 A CB 0.298 19.351 19.000 0.088 0.000 1.029 186 A HN 1.016 nan 8.150 nan 0.000 0.488 187 T N -0.712 113.928 114.554 0.143 0.000 3.129 187 T HA 0.119 4.469 4.350 -0.000 0.000 0.251 187 T C 0.832 175.765 174.700 0.388 0.000 1.117 187 T CA 0.498 62.791 62.100 0.322 0.000 1.034 187 T CB -0.725 68.302 68.868 0.265 0.000 0.968 187 T HN 0.840 nan 8.240 nan 0.000 0.526 188 S N 0.677 116.524 115.700 0.245 0.000 2.632 188 S HA 0.695 5.165 4.470 -0.000 0.000 0.267 188 S C 1.677 176.409 174.600 0.220 0.000 1.276 188 S CA -0.435 57.905 58.200 0.232 0.000 0.998 188 S CB 1.224 64.538 63.200 0.190 0.000 0.953 188 S HN 0.309 nan 8.310 nan 0.000 0.547 189 A N 1.079 124.024 122.820 0.208 0.000 2.019 189 A HA 0.251 4.571 4.320 -0.000 0.000 0.219 189 A C 0.820 178.465 177.584 0.101 0.000 1.164 189 A CA 0.894 53.038 52.037 0.180 0.000 0.644 189 A CB -0.604 18.486 19.000 0.150 0.000 0.805 189 A HN 0.882 nan 8.150 nan 0.000 0.449 190 I N -2.398 118.229 120.570 0.095 0.000 2.913 190 I HA 0.580 4.750 4.170 -0.000 0.000 0.302 190 I C -0.431 175.742 176.117 0.093 0.000 1.246 190 I CA -1.165 60.177 61.300 0.070 0.000 1.010 190 I CB 1.926 39.956 38.000 0.051 0.000 1.259 190 I HN 0.111 nan 8.210 nan 0.000 0.434 191 A N 4.638 127.514 122.820 0.094 0.000 2.407 191 A HA 0.175 4.495 4.320 -0.000 0.000 0.248 191 A C 0.951 178.625 177.584 0.151 0.000 1.082 191 A CA -0.032 52.090 52.037 0.141 0.000 0.785 191 A CB 0.120 19.209 19.000 0.148 0.000 1.020 191 A HN 0.978 nan 8.150 nan 0.000 0.489 192 H N 2.254 121.397 119.070 0.122 0.000 2.352 192 H HA -0.157 4.399 4.556 -0.000 0.000 0.299 192 H C 2.076 177.476 175.328 0.120 0.000 1.097 192 H CA 2.339 58.463 56.048 0.127 0.000 1.311 192 H CB -0.231 29.626 29.762 0.159 0.000 1.377 192 H HN 0.786 nan 8.280 nan 0.000 0.504 193 G N 0.479 109.431 108.800 0.254 0.000 2.450 193 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.220 193 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.220 193 G C 1.366 176.301 174.900 0.058 0.000 1.130 193 G CA 0.862 46.072 45.100 0.182 0.000 0.760 193 G HN 0.439 nan 8.290 nan 0.000 0.557 194 D N 0.128 120.544 120.400 0.027 0.000 2.269 194 D HA -0.038 4.602 4.640 -0.000 0.000 0.208 194 D C 2.650 178.935 176.300 -0.025 0.000 0.963 194 D CA 0.365 54.359 54.000 -0.009 0.000 0.864 194 D CB 0.094 40.897 40.800 0.005 0.000 0.936 194 D HN 0.253 nan 8.370 nan 0.000 0.505 195 V N 1.225 121.108 119.914 -0.053 0.000 2.453 195 V HA -0.212 3.908 4.120 -0.000 0.000 0.247 195 V C 2.442 178.498 176.094 -0.064 0.000 1.048 195 V CA 1.359 63.609 62.300 -0.084 0.000 1.049 195 V CB -0.441 31.275 31.823 -0.179 0.000 0.672 195 V HN 0.171 nan 8.190 nan 0.000 0.457 196 Q N -0.310 119.461 119.800 -0.048 0.000 2.119 196 Q HA -0.121 4.219 4.340 -0.000 0.000 0.201 196 Q C 2.286 178.301 176.000 0.025 0.000 0.972 196 Q CA 1.613 57.431 55.803 0.026 0.000 0.847 196 Q CB -0.228 28.586 28.738 0.127 0.000 0.903 196 Q HN 0.562 nan 8.270 nan 0.000 0.433 197 I N 0.980 121.546 120.570 -0.006 0.000 2.179 197 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 197 I C 2.489 178.590 176.117 -0.027 0.000 1.088 197 I CA 1.037 62.312 61.300 -0.042 0.000 1.357 197 I CB -0.477 37.470 38.000 -0.088 0.000 1.051 197 I HN 0.156 nan 8.210 nan 0.000 0.409 198 A N 0.748 123.554 122.820 -0.023 0.000 1.940 198 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 198 A C 2.525 180.105 177.584 -0.007 0.000 1.176 198 A CA 1.921 53.949 52.037 -0.016 0.000 0.631 198 A CB -0.769 18.223 19.000 -0.014 0.000 0.814 198 A HN 0.460 nan 8.150 nan 0.000 0.446 199 A N -0.131 122.688 122.820 -0.002 0.000 1.858 199 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 199 A C 2.262 179.855 177.584 0.014 0.000 1.190 199 A CA 1.508 53.550 52.037 0.009 0.000 0.617 199 A CB -0.502 18.508 19.000 0.017 0.000 0.827 199 A HN 0.537 nan 8.150 nan 0.000 0.443 200 R N -0.125 120.386 120.500 0.018 0.000 2.081 200 R HA -0.126 4.214 4.340 -0.000 0.000 0.235 200 R C 1.667 177.972 176.300 0.007 0.000 1.131 200 R CA 1.597 57.710 56.100 0.021 0.000 0.960 200 R CB -0.347 29.971 30.300 0.029 0.000 0.856 200 R HN 0.667 nan 8.270 nan 0.000 0.436 201 E N -0.194 120.003 120.200 -0.004 0.000 2.511 201 E HA 0.041 4.391 4.350 -0.000 0.000 0.196 201 E C 0.551 177.149 176.600 -0.005 0.000 1.066 201 E CA 0.285 56.679 56.400 -0.009 0.000 0.871 201 E CB 0.287 29.975 29.700 -0.020 0.000 0.863 201 E HN 0.493 nan 8.360 nan 0.000 0.520 202 G N 2.460 111.260 108.800 0.000 0.000 2.323 202 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.292 202 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.292 202 G C -0.101 174.798 174.900 -0.001 0.000 1.040 202 G CA 0.104 45.205 45.100 0.002 0.000 0.942 202 G HN 0.020 nan 8.290 nan 0.000 0.506 203 R N -0.830 119.668 120.500 -0.003 0.000 2.604 203 R HA 0.626 4.966 4.340 -0.000 0.000 0.287 203 R C 0.692 176.991 176.300 -0.002 0.000 0.970 203 R CA -0.839 55.259 56.100 -0.004 0.000 0.946 203 R CB 1.285 31.581 30.300 -0.007 0.000 1.127 203 R HN 0.266 nan 8.270 nan 0.000 0.473 204 L N 2.879 124.102 121.223 0.000 0.000 2.399 204 L HA 0.463 4.803 4.340 -0.000 0.000 0.265 204 L C 0.234 177.105 176.870 0.002 0.000 1.089 204 L CA -0.699 54.142 54.840 0.002 0.000 0.802 204 L CB 0.747 42.808 42.059 0.004 0.000 1.180 204 L HN 0.260 nan 8.230 nan 0.000 0.454 205 L N 2.718 123.943 121.223 0.004 0.000 2.344 205 L HA 0.490 4.830 4.340 -0.000 0.000 0.272 205 L C -2.035 174.841 176.870 0.011 0.000 1.035 205 L CA -1.916 52.928 54.840 0.007 0.000 0.807 205 L CB 1.379 43.443 42.059 0.008 0.000 1.237 205 L HN 0.383 nan 8.230 nan 0.000 0.442 206 P HA 0.077 nan 4.420 nan 0.000 0.272 206 P C -0.745 176.567 177.300 0.021 0.000 1.240 206 P CA -0.423 62.686 63.100 0.016 0.000 0.791 206 P CB 0.636 32.346 31.700 0.018 0.000 0.978 207 A N 0.465 123.298 122.820 0.021 0.000 2.466 207 A HA 0.424 4.744 4.320 -0.000 0.000 0.238 207 A C 1.426 179.030 177.584 0.033 0.000 1.074 207 A CA 0.711 52.762 52.037 0.024 0.000 0.774 207 A CB -1.407 17.606 19.000 0.022 0.000 1.015 207 A HN 0.909 nan 8.150 nan 0.000 0.498 208 G N 0.328 109.149 108.800 0.036 0.000 2.157 208 G HA2 -0.223 3.736 3.960 -0.000 0.000 0.248 208 G HA3 -0.223 3.736 3.960 -0.000 0.000 0.248 208 G C 0.675 175.610 174.900 0.058 0.000 0.979 208 G CA 0.653 45.782 45.100 0.048 0.000 0.650 208 G HN 0.525 nan 8.290 nan 0.000 0.529 209 M N -0.081 119.548 119.600 0.049 0.000 2.394 209 M HA 0.321 4.801 4.480 -0.000 0.000 0.266 209 M C 1.434 177.767 176.300 0.055 0.000 1.098 209 M CA 1.840 57.172 55.300 0.055 0.000 1.149 209 M CB -0.718 31.906 32.600 0.040 0.000 1.369 209 M HN 0.909 nan 8.290 nan 0.000 0.450 210 G N -0.370 108.455 108.800 0.042 0.000 2.554 210 G HA2 0.563 4.522 3.960 -0.000 0.000 0.306 210 G HA3 0.563 4.522 3.960 -0.000 0.000 0.306 210 G C -1.607 173.309 174.900 0.027 0.000 1.320 210 G CA -0.261 44.862 45.100 0.038 0.000 0.800 210 G HN 0.166 nan 8.290 nan 0.000 0.481 211 V N -1.804 118.124 119.914 0.022 0.000 3.102 211 V HA 0.847 4.967 4.120 -0.000 0.000 0.312 211 V C -0.449 175.651 176.094 0.011 0.000 1.135 211 V CA -0.591 61.717 62.300 0.013 0.000 1.022 211 V CB 1.708 33.535 31.823 0.005 0.000 1.056 211 V HN 1.027 nan 8.190 nan 0.000 0.436 212 D N 1.310 121.714 120.400 0.007 0.000 2.478 212 D HA 0.242 4.882 4.640 -0.000 0.000 0.274 212 D C 1.231 177.533 176.300 0.004 0.000 1.234 212 D CA -0.236 53.769 54.000 0.007 0.000 1.069 212 D CB 0.397 41.200 40.800 0.006 0.000 1.113 212 D HN 0.751 nan 8.370 nan 0.000 0.571 213 R N -0.954 119.549 120.500 0.005 0.000 2.241 213 R HA -0.077 4.263 4.340 -0.000 0.000 0.224 213 R C -0.025 176.272 176.300 -0.006 0.000 1.101 213 R CA 1.146 57.247 56.100 0.001 0.000 0.995 213 R CB -0.469 29.833 30.300 0.005 0.000 0.870 213 R HN 0.323 nan 8.270 nan 0.000 0.463 214 D N 0.011 120.407 120.400 -0.006 0.000 2.349 214 D HA 0.109 4.749 4.640 -0.000 0.000 0.214 214 D C 0.913 177.204 176.300 -0.015 0.000 1.063 214 D CA 0.828 54.821 54.000 -0.010 0.000 0.847 214 D CB 0.938 41.733 40.800 -0.008 0.000 0.933 214 D HN 0.526 nan 8.370 nan 0.000 0.513 215 G N 1.169 109.961 108.800 -0.014 0.000 2.159 215 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.256 215 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.256 215 G C 0.264 175.156 174.900 -0.014 0.000 0.977 215 G CA -0.098 44.991 45.100 -0.018 0.000 0.652 215 G HN 0.316 nan 8.290 nan 0.000 0.531 216 L N 0.904 122.122 121.223 -0.009 0.000 2.350 216 L HA 0.422 4.762 4.340 -0.000 0.000 0.275 216 L C -1.808 175.062 176.870 0.000 0.000 1.099 216 L CA -2.244 52.592 54.840 -0.005 0.000 0.808 216 L CB 1.026 43.082 42.059 -0.004 0.000 1.149 216 L HN -0.144 nan 8.230 nan 0.000 0.442 217 P HA 0.030 nan 4.420 nan 0.000 0.266 217 P C -0.546 176.759 177.300 0.009 0.000 1.195 217 P CA 0.276 63.381 63.100 0.008 0.000 0.768 217 P CB 0.748 32.454 31.700 0.010 0.000 0.838 218 T N 1.424 115.985 114.554 0.012 0.000 2.868 218 T HA 0.250 4.600 4.350 -0.000 0.000 0.306 218 T C -0.068 174.639 174.700 0.012 0.000 1.224 218 T CA -0.388 61.718 62.100 0.010 0.000 1.012 218 T CB 1.217 70.090 68.868 0.009 0.000 1.221 218 T HN 0.296 nan 8.240 nan 0.000 0.499 219 Q N 0.398 120.204 119.800 0.010 0.000 2.246 219 Q HA 0.207 4.546 4.340 -0.000 0.000 0.222 219 Q C -0.316 175.688 176.000 0.007 0.000 0.851 219 Q CA -0.123 55.686 55.803 0.010 0.000 0.945 219 Q CB 0.757 29.501 28.738 0.009 0.000 1.122 219 Q HN 0.528 nan 8.270 nan 0.000 0.508 220 E N 2.669 122.873 120.200 0.007 0.000 2.070 220 E HA 0.041 4.391 4.350 -0.000 0.000 0.282 220 E C -1.795 174.807 176.600 0.004 0.000 1.104 220 E CA -1.644 54.760 56.400 0.006 0.000 0.876 220 E CB 1.106 30.810 29.700 0.007 0.000 1.055 220 E HN 0.127 nan 8.360 nan 0.000 0.401 221 P HA -0.144 nan 4.420 nan 0.000 0.219 221 P C 1.012 178.311 177.300 -0.003 0.000 1.146 221 P CA 1.022 64.117 63.100 -0.007 0.000 0.808 221 P CB 0.368 32.061 31.700 -0.012 0.000 0.779 222 R N -0.094 120.410 120.500 0.007 0.000 2.115 222 R HA 0.016 4.355 4.340 -0.000 0.000 0.230 222 R C 2.515 178.825 176.300 0.017 0.000 1.111 222 R CA 1.318 57.427 56.100 0.015 0.000 0.976 222 R CB -0.815 29.495 30.300 0.017 0.000 0.870 222 R HN 0.152 nan 8.270 nan 0.000 0.445 223 A N 1.168 123.996 122.820 0.013 0.000 1.930 223 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 223 A C 2.099 179.693 177.584 0.016 0.000 1.175 223 A CA 1.057 53.103 52.037 0.014 0.000 0.627 223 A CB -0.367 18.639 19.000 0.011 0.000 0.815 223 A HN 0.159 nan 8.150 nan 0.000 0.443 224 I N -0.384 120.194 120.570 0.012 0.000 2.252 224 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 224 I C 2.245 178.378 176.117 0.027 0.000 1.102 224 I CA 1.067 62.376 61.300 0.015 0.000 1.385 224 I CB -0.306 37.694 38.000 0.001 0.000 1.064 224 I HN 0.274 nan 8.210 nan 0.000 0.414 225 L N 0.045 121.282 121.223 0.023 0.000 2.156 225 L HA -0.144 4.195 4.340 -0.000 0.000 0.208 225 L C 1.002 177.911 176.870 0.066 0.000 1.095 225 L CA 0.782 55.654 54.840 0.053 0.000 0.770 225 L CB -0.474 41.613 42.059 0.045 0.000 0.914 225 L HN 0.177 nan 8.230 nan 0.000 0.439 226 D N 0.509 120.936 120.400 0.046 0.000 2.801 226 D HA 0.240 4.880 4.640 -0.000 0.000 0.232 226 D C 1.136 177.457 176.300 0.035 0.000 1.128 226 D CA 0.633 54.658 54.000 0.042 0.000 1.003 226 D CB -0.280 40.539 40.800 0.032 0.000 1.110 226 D HN 0.301 nan 8.370 nan 0.000 0.477 227 G N 0.805 109.630 108.800 0.041 0.000 2.176 227 G HA2 -0.200 3.759 3.960 -0.000 0.000 0.253 227 G HA3 -0.200 3.759 3.960 -0.000 0.000 0.253 227 G C 0.775 175.688 174.900 0.022 0.000 0.979 227 G CA -0.024 45.092 45.100 0.028 0.000 0.641 227 G HN 0.739 nan 8.290 nan 0.000 0.530 228 G N -0.532 108.285 108.800 0.029 0.000 2.509 228 G HA2 0.912 4.872 3.960 -0.000 0.000 0.269 228 G HA3 0.912 4.872 3.960 -0.000 0.000 0.269 228 G C 0.132 175.051 174.900 0.032 0.000 1.416 228 G CA 0.687 45.801 45.100 0.023 0.000 1.052 228 G HN 1.739 nan 8.290 nan 0.000 0.542 229 A N -2.021 120.818 122.820 0.032 0.000 2.599 229 A HA 0.691 5.011 4.320 -0.000 0.000 0.290 229 A C -1.109 176.507 177.584 0.053 0.000 1.101 229 A CA -0.639 51.425 52.037 0.045 0.000 0.674 229 A CB 0.699 19.712 19.000 0.022 0.000 1.277 229 A HN 0.630 nan 8.150 nan 0.000 0.419 230 L N 0.264 121.533 121.223 0.077 0.000 2.352 230 L HA 0.623 4.963 4.340 -0.000 0.000 0.269 230 L C -0.613 176.311 176.870 0.090 0.000 1.034 230 L CA -0.689 54.203 54.840 0.088 0.000 0.806 230 L CB 1.359 43.491 42.059 0.121 0.000 1.244 230 L HN 0.605 nan 8.230 nan 0.000 0.447 231 L N 2.146 123.428 121.223 0.098 0.000 2.334 231 L HA 0.546 4.886 4.340 -0.000 0.000 0.272 231 L C -2.252 174.706 176.870 0.148 0.000 1.020 231 L CA -1.894 53.011 54.840 0.108 0.000 0.812 231 L CB 1.952 44.067 42.059 0.093 0.000 1.264 231 L HN 0.326 nan 8.230 nan 0.000 0.439 232 P HA 0.078 nan 4.420 nan 0.000 0.278 232 P C -0.796 176.595 177.300 0.153 0.000 1.238 232 P CA -0.339 62.868 63.100 0.179 0.000 0.794 232 P CB 0.586 32.383 31.700 0.162 0.000 0.955 233 F N 0.441 120.420 119.950 0.047 0.000 2.471 233 F HA 0.484 5.011 4.527 -0.000 0.000 0.353 233 F C 1.208 176.995 175.800 -0.022 0.000 1.113 233 F CA 0.463 58.473 58.000 0.016 0.000 1.262 233 F CB -0.333 38.673 39.000 0.011 0.000 1.146 233 F HN 0.678 nan 8.300 nan 0.000 0.578 234 G N 2.451 111.141 108.800 -0.184 0.000 2.225 234 G HA2 0.089 4.049 3.960 -0.000 0.000 0.267 234 G HA3 0.089 4.049 3.960 -0.000 0.000 0.267 234 G C 1.008 175.683 174.900 -0.376 0.000 1.024 234 G CA 0.547 45.430 45.100 -0.361 0.000 0.784 234 G HN 2.381 nan 8.290 nan 0.000 0.507 235 G N 0.569 109.242 108.800 -0.211 0.000 2.651 235 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.315 235 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.315 235 G C 1.184 175.829 174.900 -0.425 0.000 1.258 235 G CA 1.971 46.938 45.100 -0.221 0.000 1.002 235 G HN 2.053 nan 8.290 nan 0.000 0.551 236 H N 1.617 120.186 119.070 -0.835 0.000 2.456 236 H HA 0.050 4.605 4.556 -0.000 0.000 0.296 236 H C 2.278 177.433 175.328 -0.288 0.000 1.079 236 H CA 1.819 57.509 56.048 -0.598 0.000 1.322 236 H CB -0.360 29.080 29.762 -0.536 0.000 1.388 236 H HN 0.640 nan 8.280 nan 0.000 0.538 237 K N 0.570 120.407 120.400 -0.938 0.000 2.007 237 K HA -0.010 4.310 4.320 -0.000 0.000 0.206 237 K C 2.688 178.984 176.600 -0.508 0.000 1.047 237 K CA 1.010 56.882 56.287 -0.691 0.000 0.937 237 K CB -0.218 31.854 32.500 -0.713 0.000 0.718 237 K HN 0.392 nan 8.250 nan 0.000 0.438 238 G N 0.532 108.915 108.800 -0.694 0.000 2.432 238 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.219 238 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.219 238 G C 1.540 176.338 174.900 -0.170 0.000 1.135 238 G CA 0.911 45.627 45.100 -0.640 0.000 0.767 238 G HN 0.267 nan 8.290 nan 0.000 0.550 239 S N 0.596 116.238 115.700 -0.097 0.000 2.368 239 S HA 0.039 4.509 4.470 -0.000 0.000 0.225 239 S C 2.744 177.387 174.600 0.073 0.000 1.030 239 S CA 1.581 59.856 58.200 0.124 0.000 0.999 239 S CB -0.411 62.917 63.200 0.213 0.000 0.844 239 S HN 0.524 nan 8.310 nan 0.000 0.459 240 A N 1.302 124.114 122.820 -0.013 0.000 1.902 240 A HA 0.052 4.372 4.320 -0.000 0.000 0.217 240 A C 2.169 179.711 177.584 -0.071 0.000 1.181 240 A CA 1.349 53.374 52.037 -0.020 0.000 0.623 240 A CB -0.758 18.226 19.000 -0.028 0.000 0.818 240 A HN 0.570 nan 8.150 nan 0.000 0.443 241 L N -0.801 120.375 121.223 -0.079 0.000 2.093 241 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 241 L C 2.884 179.702 176.870 -0.086 0.000 1.085 241 L CA 1.401 56.214 54.840 -0.046 0.000 0.755 241 L CB -0.386 41.686 42.059 0.021 0.000 0.904 241 L HN 0.490 nan 8.230 nan 0.000 0.435 242 S N -0.169 115.446 115.700 -0.142 0.000 2.383 242 S HA -0.228 4.242 4.470 -0.000 0.000 0.227 242 S C 2.055 176.257 174.600 -0.664 0.000 1.026 242 S CA 1.304 59.323 58.200 -0.301 0.000 0.981 242 S CB -0.140 62.921 63.200 -0.232 0.000 0.818 242 S HN 0.375 nan 8.310 nan 0.000 0.472 243 M N 0.579 119.727 119.600 -0.753 0.000 2.117 243 M HA -0.097 4.383 4.480 -0.000 0.000 0.262 243 M C 2.224 178.368 176.300 -0.261 0.000 1.065 243 M CA 1.894 56.809 55.300 -0.642 0.000 1.114 243 M CB -0.290 32.183 32.600 -0.211 0.000 1.361 243 M HN 0.530 nan 8.290 nan 0.000 0.408 244 M N -0.077 119.428 119.600 -0.158 0.000 2.108 244 M HA -0.185 4.295 4.480 -0.000 0.000 0.261 244 M C 1.675 177.946 176.300 -0.048 0.000 1.066 244 M CA 1.698 56.960 55.300 -0.063 0.000 1.107 244 M CB -0.188 32.390 32.600 -0.036 0.000 1.356 244 M HN 0.224 nan 8.290 nan 0.000 0.406 245 V N 0.979 120.846 119.914 -0.080 0.000 2.343 245 V HA -0.240 3.880 4.120 -0.000 0.000 0.247 245 V C 2.392 178.483 176.094 -0.005 0.000 1.051 245 V CA 1.848 64.124 62.300 -0.039 0.000 1.036 245 V CB -0.903 30.897 31.823 -0.038 0.000 0.654 245 V HN 0.492 nan 8.190 nan 0.000 0.451 246 E N 0.171 120.354 120.200 -0.028 0.000 2.051 246 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 246 E C 2.238 179.010 176.600 0.287 0.000 0.991 246 E CA 1.278 57.767 56.400 0.149 0.000 0.799 246 E CB -0.360 29.396 29.700 0.093 0.000 0.748 246 E HN 0.519 nan 8.360 nan 0.000 0.449 247 L N 0.329 121.664 121.223 0.187 0.000 2.083 247 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 247 L C 2.547 179.483 176.870 0.110 0.000 1.083 247 L CA 0.806 55.771 54.840 0.208 0.000 0.752 247 L CB -0.301 41.831 42.059 0.120 0.000 0.899 247 L HN 0.090 nan 8.230 nan 0.000 0.433 248 L N -1.016 120.241 121.223 0.057 0.000 2.168 248 L HA 0.009 4.349 4.340 -0.000 0.000 0.203 248 L C 2.629 179.498 176.870 -0.002 0.000 1.078 248 L CA 0.811 55.665 54.840 0.023 0.000 0.780 248 L CB -0.484 41.580 42.059 0.008 0.000 0.939 248 L HN 0.154 nan 8.230 nan 0.000 0.451 249 A N -0.704 122.113 122.820 -0.005 0.000 2.123 249 A HA 0.286 4.606 4.320 -0.000 0.000 0.214 249 A C 2.046 179.585 177.584 -0.075 0.000 1.152 249 A CA 1.265 53.283 52.037 -0.032 0.000 0.728 249 A CB -0.121 18.865 19.000 -0.023 0.000 0.814 249 A HN 0.379 nan 8.150 nan 0.000 0.464 250 A N -1.452 121.312 122.820 -0.094 0.000 1.989 250 A HA 0.466 4.786 4.320 -0.000 0.000 0.201 250 A C 2.217 179.575 177.584 -0.378 0.000 1.720 250 A CA 1.114 52.983 52.037 -0.279 0.000 0.956 250 A CB -1.082 17.696 19.000 -0.371 0.000 1.094 250 A HN 0.597 nan 8.150 nan 0.000 0.561 251 G N 0.374 109.008 108.800 -0.277 0.000 2.446 251 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 251 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 251 G C 1.577 176.426 174.900 -0.086 0.000 1.168 251 G CA 1.342 46.337 45.100 -0.174 0.000 0.771 251 G HN 0.508 nan 8.290 nan 0.000 0.551 252 L N 0.815 122.022 121.223 -0.027 0.000 2.162 252 L HA 0.036 4.376 4.340 -0.000 0.000 0.205 252 L C 3.157 180.036 176.870 0.016 0.000 1.086 252 L CA 2.055 56.907 54.840 0.019 0.000 0.778 252 L CB -0.360 41.735 42.059 0.061 0.000 0.928 252 L HN 0.397 nan 8.230 nan 0.000 0.446 253 T N -3.689 110.845 114.554 -0.032 0.000 2.904 253 T HA 0.108 4.458 4.350 -0.000 0.000 0.267 253 T C 1.504 176.162 174.700 -0.070 0.000 1.059 253 T CA 0.846 62.928 62.100 -0.031 0.000 1.137 253 T CB -0.013 68.817 68.868 -0.063 0.000 0.879 253 T HN 0.578 nan 8.240 nan 0.000 0.467 254 G N 0.420 109.134 108.800 -0.142 0.000 2.184 254 G HA2 0.025 3.985 3.960 -0.000 0.000 0.206 254 G HA3 0.025 3.985 3.960 -0.000 0.000 0.206 254 G C 0.420 175.173 174.900 -0.244 0.000 0.995 254 G CA -0.072 44.927 45.100 -0.168 0.000 0.651 254 G HN 0.974 nan 8.290 nan 0.000 0.511 255 G N -0.274 108.356 108.800 -0.283 0.000 2.580 255 G HA2 0.473 4.433 3.960 -0.000 0.000 0.278 255 G HA3 0.473 4.433 3.960 -0.000 0.000 0.278 255 G C 0.056 174.658 174.900 -0.496 0.000 1.212 255 G CA -0.345 44.528 45.100 -0.378 0.000 0.939 255 G HN 0.268 nan 8.290 nan 0.000 0.513 256 N N -0.611 117.739 118.700 -0.583 0.000 2.518 256 N HA 0.157 4.897 4.740 -0.000 0.000 0.266 256 N C -0.273 175.010 175.510 -0.378 0.000 1.196 256 N CA 0.035 52.783 53.050 -0.502 0.000 0.947 256 N CB 0.648 38.855 38.487 -0.467 0.000 1.098 256 N HN 0.160 nan 8.380 nan 0.000 0.450 257 F N 0.313 120.029 119.950 -0.391 0.000 2.435 257 F HA 0.035 4.561 4.527 -0.000 0.000 0.316 257 F C 2.096 177.605 175.800 -0.485 0.000 1.220 257 F CA -0.291 57.383 58.000 -0.543 0.000 1.241 257 F CB 0.195 38.517 39.000 -1.130 0.000 1.234 257 F HN 0.395 nan 8.300 nan 0.000 0.569 258 S N 0.656 116.301 115.700 -0.093 0.000 2.465 258 S HA -0.191 4.279 4.470 -0.000 0.000 0.241 258 S C 1.162 175.641 174.600 -0.202 0.000 1.000 258 S CA 1.127 59.342 58.200 0.025 0.000 0.964 258 S CB -0.654 62.647 63.200 0.168 0.000 0.763 258 S HN 0.579 nan 8.310 nan 0.000 0.512 259 F N 0.410 120.340 119.950 -0.032 0.000 2.653 259 F HA 0.496 5.023 4.527 -0.000 0.000 0.304 259 F C 0.759 176.491 175.800 -0.113 0.000 1.092 259 F CA -0.723 57.185 58.000 -0.153 0.000 1.279 259 F CB -0.359 38.596 39.000 -0.075 0.000 1.044 259 F HN 0.018 nan 8.300 nan 0.000 0.564 260 E N 1.605 121.673 120.200 -0.220 0.000 2.423 260 E HA 0.228 4.578 4.350 -0.000 0.000 0.198 260 E C -0.877 175.822 176.600 0.165 0.000 1.038 260 E CA -0.256 56.142 56.400 -0.003 0.000 1.011 260 E CB 0.093 29.747 29.700 -0.077 0.000 1.118 260 E HN 0.514 nan 8.360 nan 0.000 0.451 261 F N -0.918 119.087 119.950 0.091 0.000 2.770 261 F HA 0.497 5.024 4.527 -0.000 0.000 0.313 261 F C -1.840 174.071 175.800 0.186 0.000 1.154 261 F CA -1.482 56.673 58.000 0.259 0.000 0.923 261 F CB 1.060 40.322 39.000 0.438 0.000 1.301 261 F HN -0.149 nan 8.300 nan 0.000 0.449 262 D N -1.034 119.600 120.400 0.390 0.000 2.615 262 D HA 0.345 4.984 4.640 -0.000 0.000 0.267 262 D C -1.322 175.087 176.300 0.182 0.000 1.236 262 D CA -0.632 53.392 54.000 0.040 0.000 0.839 262 D CB 1.007 41.799 40.800 -0.014 0.000 1.380 262 D HN 0.561 nan 8.370 nan 0.000 0.433 263 W N 0.446 121.693 121.300 -0.089 0.000 3.239 263 W HA 0.190 4.850 4.660 -0.000 0.000 0.368 263 W C 1.637 178.107 176.519 -0.082 0.000 1.154 263 W CA -0.039 57.137 57.345 -0.282 0.000 1.860 263 W CB -0.745 28.513 29.460 -0.337 0.000 1.094 263 W HN 0.609 nan 8.180 nan 0.000 0.643 264 S N 0.380 116.195 115.700 0.193 0.000 2.469 264 S HA -0.156 4.314 4.470 -0.000 0.000 0.238 264 S C 1.294 175.965 174.600 0.119 0.000 0.998 264 S CA 1.022 59.304 58.200 0.137 0.000 0.957 264 S CB -0.181 63.083 63.200 0.107 0.000 0.764 264 S HN 0.300 nan 8.310 nan 0.000 0.514 265 K N -0.206 120.297 120.400 0.172 0.000 2.402 265 K HA 0.218 4.538 4.320 -0.000 0.000 0.204 265 K C -0.803 175.694 176.600 -0.173 0.000 1.056 265 K CA -0.051 56.257 56.287 0.036 0.000 1.069 265 K CB 0.486 33.018 32.500 0.052 0.000 0.888 265 K HN 0.452 nan 8.250 nan 0.000 0.546 266 H N 0.697 119.772 119.070 0.008 0.000 2.675 266 H HA 0.245 4.801 4.556 -0.000 0.000 0.258 266 H C -2.771 172.477 175.328 -0.133 0.000 1.271 266 H CA -2.127 53.892 56.048 -0.049 0.000 1.462 266 H CB 0.726 30.451 29.762 -0.062 0.000 1.467 266 H HN -0.099 nan 8.280 nan 0.000 0.501 267 P HA 0.058 nan 4.420 nan 0.000 0.262 267 P C 1.122 178.360 177.300 -0.103 0.000 1.182 267 P CA 1.188 64.258 63.100 -0.051 0.000 0.761 267 P CB 0.765 32.445 31.700 -0.033 0.000 0.795 268 G N 1.994 110.699 108.800 -0.159 0.000 2.179 268 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.260 268 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.260 268 G C 0.469 175.116 174.900 -0.423 0.000 0.977 268 G CA -0.030 44.938 45.100 -0.220 0.000 0.641 268 G HN 0.860 nan 8.290 nan 0.000 0.533 269 A N -0.217 122.216 122.820 -0.646 0.000 2.511 269 A HA 0.585 4.905 4.320 -0.000 0.000 0.242 269 A C 1.122 177.665 177.584 -1.735 0.000 1.069 269 A CA 1.167 52.493 52.037 -1.185 0.000 0.763 269 A CB 0.296 18.199 19.000 -1.829 0.000 1.001 269 A HN 0.384 nan 8.150 nan 0.000 0.498 270 Q N 0.309 119.345 119.800 -1.273 0.000 2.113 270 Q HA 0.081 4.421 4.340 -0.000 0.000 0.225 270 Q C 0.049 175.861 176.000 -0.314 0.000 0.786 270 Q CA 0.691 55.885 55.803 -1.016 0.000 0.989 270 Q CB 0.622 29.032 28.738 -0.546 0.000 1.174 270 Q HN 0.947 nan 8.270 nan 0.000 0.470 271 T N -0.035 114.469 114.554 -0.083 0.000 2.895 271 T HA 0.578 4.928 4.350 -0.000 0.000 0.283 271 T C -2.702 172.514 174.700 0.861 0.000 1.014 271 T CA -2.047 60.296 62.100 0.406 0.000 1.037 271 T CB 2.332 71.400 68.868 0.334 0.000 1.006 271 T HN -0.170 nan 8.240 nan 0.000 0.468 272 P HA 0.192 nan 4.420 nan 0.000 0.284 272 P C -1.361 175.830 177.300 -0.182 0.000 1.253 272 P CA -0.447 62.880 63.100 0.378 0.000 0.800 272 P CB 0.736 32.680 31.700 0.407 0.000 0.961 273 W N 5.458 126.055 121.300 -1.172 0.000 2.347 273 W HA 0.361 5.021 4.660 -0.000 0.000 0.321 273 W C -0.184 175.806 176.519 -0.881 0.000 0.971 273 W CA -0.212 56.337 57.345 -1.327 0.000 1.508 273 W CB 0.092 28.692 29.460 -1.433 0.000 1.299 273 W HN 0.507 nan 8.180 nan 0.000 0.399 274 T N 1.330 115.557 114.554 -0.545 0.000 1.832 274 T HA 0.881 5.230 4.350 -0.000 0.000 0.171 274 T C 0.436 174.964 174.700 -0.286 0.000 0.718 274 T CA 0.310 62.167 62.100 -0.405 0.000 0.980 274 T CB 1.004 69.782 68.868 -0.149 0.000 3.173 274 T HN 0.567 nan 8.240 nan 0.000 0.399 275 G N -0.304 108.410 108.800 -0.143 0.000 2.489 275 G HA2 0.561 4.521 3.960 -0.000 0.000 0.305 275 G HA3 0.561 4.521 3.960 -0.000 0.000 0.305 275 G C -2.230 172.651 174.900 -0.031 0.000 1.311 275 G CA -0.498 44.548 45.100 -0.090 0.000 0.813 275 G HN 0.796 nan 8.290 nan 0.000 0.480 276 Q N -0.971 118.817 119.800 -0.020 0.000 2.352 276 Q HA 0.599 4.939 4.340 -0.000 0.000 0.270 276 Q C -2.285 173.697 176.000 -0.030 0.000 1.006 276 Q CA -0.762 55.036 55.803 -0.009 0.000 0.880 276 Q CB 2.592 31.360 28.738 0.049 0.000 1.392 276 Q HN 0.748 nan 8.270 nan 0.000 0.401 277 L N 3.787 124.983 121.223 -0.044 0.000 2.346 277 L HA 0.701 5.040 4.340 -0.000 0.000 0.276 277 L C -2.079 174.739 176.870 -0.087 0.000 1.006 277 L CA -0.399 54.396 54.840 -0.074 0.000 0.817 277 L CB 1.780 43.798 42.059 -0.069 0.000 1.272 277 L HN 0.735 nan 8.230 nan 0.000 0.421 278 L N 5.765 126.908 121.223 -0.134 0.000 2.410 278 L HA 0.581 4.921 4.340 -0.000 0.000 0.270 278 L C -0.933 175.794 176.870 -0.238 0.000 0.983 278 L CA -0.048 54.688 54.840 -0.174 0.000 0.822 278 L CB 2.038 43.987 42.059 -0.183 0.000 1.285 278 L HN 0.472 nan 8.230 nan 0.000 0.409 279 I N 3.476 123.905 120.570 -0.234 0.000 2.389 279 I HA 0.508 4.678 4.170 -0.000 0.000 0.288 279 I C -0.899 175.040 176.117 -0.296 0.000 0.999 279 I CA -0.804 60.357 61.300 -0.232 0.000 1.129 279 I CB 1.892 39.805 38.000 -0.145 0.000 1.288 279 I HN 0.167 nan 8.210 nan 0.000 0.444 280 V N 7.545 127.255 119.914 -0.339 0.000 2.448 280 V HA 0.537 4.657 4.120 -0.000 0.000 0.295 280 V C -0.106 175.848 176.094 -0.233 0.000 1.025 280 V CA -0.448 61.618 62.300 -0.389 0.000 0.859 280 V CB 2.040 33.518 31.823 -0.575 0.000 0.988 280 V HN 0.483 nan 8.190 nan 0.000 0.431 281 I N 3.034 123.484 120.570 -0.201 0.000 2.608 281 I HA 0.419 4.589 4.170 -0.000 0.000 0.295 281 I C -0.842 175.188 176.117 -0.145 0.000 1.049 281 I CA -0.626 60.584 61.300 -0.151 0.000 1.063 281 I CB 2.311 40.226 38.000 -0.143 0.000 1.248 281 I HN 0.519 nan 8.210 nan 0.000 0.424 282 D N 7.966 128.303 120.400 -0.104 0.000 2.411 282 D HA 0.209 4.849 4.640 -0.000 0.000 0.225 282 D C -1.446 174.791 176.300 -0.105 0.000 1.156 282 D CA -2.391 51.558 54.000 -0.085 0.000 0.874 282 D CB 1.258 42.032 40.800 -0.044 0.000 1.034 282 D HN 0.221 nan 8.370 nan 0.000 0.502 283 P HA -0.088 nan 4.420 nan 0.000 0.222 283 P C 0.049 177.327 177.300 -0.037 0.000 1.147 283 P CA 0.754 63.736 63.100 -0.197 0.000 0.790 283 P CB 0.514 31.873 31.700 -0.569 0.000 0.780 284 D N -0.585 119.810 120.400 -0.009 0.000 2.340 284 D HA 0.043 4.682 4.640 -0.000 0.000 0.217 284 D C 0.546 176.838 176.300 -0.012 0.000 1.081 284 D CA 0.065 54.070 54.000 0.010 0.000 0.842 284 D CB -0.238 40.576 40.800 0.022 0.000 0.934 284 D HN 0.087 nan 8.370 nan 0.000 0.511 285 K N 0.746 121.136 120.400 -0.017 0.000 2.402 285 K HA 0.209 4.529 4.320 -0.000 0.000 0.279 285 K C 1.113 177.705 176.600 -0.013 0.000 1.082 285 K CA 0.563 56.840 56.287 -0.016 0.000 1.080 285 K CB -0.282 32.206 32.500 -0.019 0.000 0.899 285 K HN 0.149 nan 8.250 nan 0.000 0.469 286 G N 2.515 111.306 108.800 -0.014 0.000 2.203 286 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.263 286 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.263 286 G C 0.084 174.973 174.900 -0.018 0.000 1.012 286 G CA 0.327 45.419 45.100 -0.014 0.000 0.749 286 G HN 0.878 nan 8.290 nan 0.000 0.512 287 A N -0.426 122.378 122.820 -0.028 0.000 2.306 287 A HA 0.775 5.095 4.320 -0.000 0.000 0.314 287 A C 1.159 178.704 177.584 -0.065 0.000 1.164 287 A CA 0.503 52.520 52.037 -0.033 0.000 0.822 287 A CB 1.343 20.331 19.000 -0.021 0.000 1.130 287 A HN 1.513 nan 8.150 nan 0.000 0.496 288 G N 0.890 109.660 108.800 -0.049 0.000 3.496 288 G HA2 0.457 4.417 3.960 -0.000 0.000 0.273 288 G HA3 0.457 4.417 3.960 -0.000 0.000 0.273 288 G C 0.123 174.978 174.900 -0.075 0.000 1.279 288 G CA 0.295 45.361 45.100 -0.058 0.000 1.041 288 G HN 0.971 nan 8.290 nan 0.000 0.539 289 Q N -1.420 118.304 119.800 -0.128 0.000 2.737 289 Q HA 0.381 4.721 4.340 -0.000 0.000 0.307 289 Q C -1.617 174.235 176.000 -0.247 0.000 0.905 289 Q CA -1.083 54.649 55.803 -0.117 0.000 0.753 289 Q CB 1.255 29.988 28.738 -0.009 0.000 1.463 289 Q HN 0.150 nan 8.270 nan 0.000 0.455 290 H N 0.739 119.838 119.070 0.049 0.000 2.685 290 H HA 0.218 4.774 4.556 -0.000 0.000 0.307 290 H C -0.441 174.936 175.328 0.083 0.000 1.017 290 H CA -0.550 55.540 56.048 0.070 0.000 1.237 290 H CB 1.097 30.882 29.762 0.039 0.000 1.409 290 H HN 0.721 nan 8.280 nan 0.000 0.488 291 F N 3.818 123.823 119.950 0.093 0.000 2.115 291 F HA -0.291 4.236 4.527 0.000 0.000 0.300 291 F C 2.172 178.016 175.800 0.073 0.000 1.092 291 F CA 1.985 60.027 58.000 0.069 0.000 1.245 291 F CB 0.039 39.071 39.000 0.053 0.000 0.995 291 F HN 0.604 nan 8.300 nan 0.000 0.481 292 A N -0.285 122.627 122.820 0.154 0.000 2.024 292 A HA -0.225 4.095 4.320 -0.000 0.000 0.220 292 A C 2.113 179.646 177.584 -0.085 0.000 1.164 292 A CA 1.830 53.883 52.037 0.027 0.000 0.643 292 A CB -0.701 18.369 19.000 0.116 0.000 0.806 292 A HN 0.672 nan 8.150 nan 0.000 0.451 293 Q N -1.166 118.608 119.800 -0.043 0.000 2.137 293 Q HA -0.054 4.286 4.340 -0.000 0.000 0.198 293 Q C 2.223 178.157 176.000 -0.110 0.000 0.960 293 Q CA 0.591 56.362 55.803 -0.055 0.000 0.847 293 Q CB -0.088 28.653 28.738 0.005 0.000 0.915 293 Q HN 0.458 nan 8.270 nan 0.000 0.448 294 R N 0.681 121.080 120.500 -0.170 0.000 2.066 294 R HA -0.084 4.256 4.340 -0.000 0.000 0.232 294 R C 2.521 178.654 176.300 -0.278 0.000 1.131 294 R CA 1.761 57.738 56.100 -0.206 0.000 0.955 294 R CB -1.010 29.153 30.300 -0.229 0.000 0.851 294 R HN 0.323 nan 8.270 nan 0.000 0.432 295 S N 0.854 116.272 115.700 -0.470 0.000 2.382 295 S HA -0.154 4.316 4.470 -0.000 0.000 0.228 295 S C 1.951 176.441 174.600 -0.183 0.000 1.027 295 S CA 1.295 59.278 58.200 -0.362 0.000 0.991 295 S CB -0.121 62.806 63.200 -0.454 0.000 0.823 295 S HN 0.206 nan 8.310 nan 0.000 0.469 296 E N 1.840 121.946 120.200 -0.157 0.000 2.110 296 E HA -0.126 4.223 4.350 -0.000 0.000 0.193 296 E C 1.969 178.507 176.600 -0.103 0.000 0.988 296 E CA 1.469 57.805 56.400 -0.105 0.000 0.804 296 E CB -0.439 29.213 29.700 -0.080 0.000 0.745 296 E HN 0.657 nan 8.360 nan 0.000 0.458 297 E N -0.292 119.847 120.200 -0.101 0.000 2.106 297 E HA -0.132 4.218 4.350 -0.000 0.000 0.192 297 E C 1.892 178.439 176.600 -0.088 0.000 0.984 297 E CA 0.894 57.245 56.400 -0.081 0.000 0.806 297 E CB -0.467 29.193 29.700 -0.067 0.000 0.750 297 E HN 0.332 nan 8.360 nan 0.000 0.458 298 L N -0.303 120.860 121.223 -0.099 0.000 2.046 298 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 298 L C 2.190 178.991 176.870 -0.115 0.000 1.077 298 L CA 1.365 56.155 54.840 -0.084 0.000 0.747 298 L CB -0.513 41.505 42.059 -0.068 0.000 0.896 298 L HN 0.108 nan 8.230 nan 0.000 0.432 299 V N -0.046 119.777 119.914 -0.152 0.000 2.343 299 V HA -0.292 3.828 4.120 -0.000 0.000 0.247 299 V C 2.787 178.630 176.094 -0.417 0.000 1.051 299 V CA 2.118 64.253 62.300 -0.276 0.000 1.036 299 V CB -0.750 30.930 31.823 -0.240 0.000 0.654 299 V HN 0.517 nan 8.190 nan 0.000 0.451 300 R N -0.403 119.957 120.500 -0.233 0.000 2.091 300 R HA -0.188 4.152 4.340 -0.000 0.000 0.238 300 R C 2.407 178.660 176.300 -0.079 0.000 1.136 300 R CA 1.568 57.589 56.100 -0.132 0.000 0.959 300 R CB -0.153 30.115 30.300 -0.053 0.000 0.856 300 R HN 0.488 nan 8.270 nan 0.000 0.437 301 Q N 0.384 120.139 119.800 -0.076 0.000 2.167 301 Q HA -0.121 4.219 4.340 -0.000 0.000 0.202 301 Q C 2.259 178.243 176.000 -0.027 0.000 0.970 301 Q CA 1.030 56.811 55.803 -0.036 0.000 0.855 301 Q CB -0.109 28.609 28.738 -0.034 0.000 0.911 301 Q HN 0.415 nan 8.270 nan 0.000 0.438 302 L N -0.496 120.685 121.223 -0.069 0.000 2.046 302 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 302 L C 2.276 179.182 176.870 0.060 0.000 1.077 302 L CA 1.257 56.079 54.840 -0.030 0.000 0.747 302 L CB -0.416 41.604 42.059 -0.065 0.000 0.896 302 L HN 0.365 nan 8.230 nan 0.000 0.432 303 H N -1.309 117.763 119.070 0.003 0.000 2.387 303 H HA -0.122 4.434 4.556 -0.000 0.000 0.299 303 H C 2.242 177.570 175.328 0.000 0.000 1.090 303 H CA 0.570 56.619 56.048 0.002 0.000 1.332 303 H CB -0.116 29.647 29.762 0.001 0.000 1.386 303 H HN 0.416 nan 8.280 nan 0.000 0.516 304 G N 0.624 109.498 108.800 0.123 0.000 2.432 304 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.219 304 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.219 304 G C 1.616 176.542 174.900 0.044 0.000 1.135 304 G CA 1.296 46.435 45.100 0.064 0.000 0.767 304 G HN 0.412 nan 8.290 nan 0.000 0.550 305 V N -2.806 117.133 119.914 0.041 0.000 3.649 305 V HA 0.609 4.729 4.120 -0.000 0.000 0.275 305 V C 1.575 177.687 176.094 0.031 0.000 1.281 305 V CA 0.610 62.927 62.300 0.028 0.000 1.143 305 V CB -0.364 31.470 31.823 0.018 0.000 0.892 305 V HN 0.998 nan 8.190 nan 0.000 0.441 306 G N 0.029 108.856 108.800 0.044 0.000 2.184 306 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.206 306 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.206 306 G C 0.200 175.127 174.900 0.044 0.000 0.995 306 G CA 0.181 45.302 45.100 0.035 0.000 0.651 306 G HN 0.692 nan 8.290 nan 0.000 0.511 307 Q N 0.941 120.783 119.800 0.070 0.000 2.369 307 Q HA 0.413 4.753 4.340 -0.000 0.000 0.247 307 Q C 1.348 177.420 176.000 0.120 0.000 1.083 307 Q CA 0.024 55.874 55.803 0.078 0.000 0.905 307 Q CB 0.246 29.029 28.738 0.074 0.000 1.305 307 Q HN 0.642 nan 8.270 nan 0.000 0.465 308 E N 2.523 122.755 120.200 0.053 0.000 2.047 308 E HA -0.088 4.262 4.350 -0.000 0.000 0.191 308 E C -0.033 176.588 176.600 0.035 0.000 0.987 308 E CA 0.785 57.188 56.400 0.006 0.000 0.799 308 E CB 0.347 30.035 29.700 -0.020 0.000 0.752 308 E HN 0.396 nan 8.360 nan 0.000 0.449 309 R N 1.064 121.595 120.500 0.052 0.000 2.294 309 R HA 0.352 4.692 4.340 -0.000 0.000 0.319 309 R C -0.516 175.836 176.300 0.087 0.000 0.984 309 R CA -0.736 55.401 56.100 0.062 0.000 0.861 309 R CB 1.095 31.411 30.300 0.027 0.000 1.104 309 R HN 0.018 nan 8.270 nan 0.000 0.451 310 L N 4.349 125.642 121.223 0.117 0.000 2.343 310 L HA 0.497 4.836 4.340 -0.000 0.000 0.275 310 L C -2.181 174.745 176.870 0.094 0.000 1.056 310 L CA -2.043 52.865 54.840 0.113 0.000 0.804 310 L CB 1.207 43.349 42.059 0.138 0.000 1.203 310 L HN 0.391 nan 8.230 nan 0.000 0.440 311 P HA 0.188 nan 4.420 nan 0.000 0.258 311 P C 0.390 177.731 177.300 0.069 0.000 1.187 311 P CA 1.257 64.416 63.100 0.100 0.000 0.767 311 P CB 0.373 32.197 31.700 0.207 0.000 0.770 312 G N 3.506 112.264 108.800 -0.069 0.000 2.259 312 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.217 312 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.217 312 G C 1.086 175.789 174.900 -0.328 0.000 1.001 312 G CA 0.235 45.154 45.100 -0.303 0.000 0.627 312 G HN 0.407 nan 8.290 nan 0.000 0.501 313 D N 0.283 120.676 120.400 -0.011 0.000 2.133 313 D HA -0.071 4.569 4.640 -0.000 0.000 0.195 313 D C 2.233 178.517 176.300 -0.028 0.000 0.997 313 D CA 1.482 55.534 54.000 0.086 0.000 0.840 313 D CB -0.206 40.648 40.800 0.089 0.000 0.947 313 D HN 0.566 nan 8.370 nan 0.000 0.452 314 R N 0.420 120.860 120.500 -0.100 0.000 2.083 314 R HA -0.073 4.267 4.340 -0.000 0.000 0.237 314 R C 2.202 178.398 176.300 -0.174 0.000 1.137 314 R CA 1.185 57.220 56.100 -0.108 0.000 0.951 314 R CB 0.078 30.315 30.300 -0.104 0.000 0.851 314 R HN 0.128 nan 8.270 nan 0.000 0.434 315 R N -0.998 119.295 120.500 -0.344 0.000 2.092 315 R HA -0.129 4.211 4.340 -0.000 0.000 0.231 315 R C 2.124 178.219 176.300 -0.342 0.000 1.119 315 R CA 1.445 57.281 56.100 -0.440 0.000 0.970 315 R CB -0.282 29.551 30.300 -0.778 0.000 0.864 315 R HN 0.301 nan 8.270 nan 0.000 0.440 316 Y N 0.916 121.120 120.300 -0.159 0.000 2.293 316 Y HA -0.125 4.425 4.550 -0.000 0.000 0.291 316 Y C 2.137 177.988 175.900 -0.080 0.000 1.137 316 Y CA 0.772 58.802 58.100 -0.117 0.000 1.202 316 Y CB -0.470 37.935 38.460 -0.091 0.000 0.990 316 Y HN -0.009 nan 8.280 nan 0.000 0.537 317 L N -0.629 120.635 121.223 0.068 0.000 2.056 317 L HA -0.171 4.169 4.340 -0.000 0.000 0.207 317 L C 2.444 179.323 176.870 0.016 0.000 1.078 317 L CA 1.558 56.420 54.840 0.038 0.000 0.749 317 L CB -0.394 41.678 42.059 0.022 0.000 0.901 317 L HN 0.087 nan 8.230 nan 0.000 0.433 318 E N 0.581 120.771 120.200 -0.016 0.000 2.106 318 E HA -0.222 4.128 4.350 -0.000 0.000 0.192 318 E C 2.225 178.818 176.600 -0.011 0.000 0.984 318 E CA 1.115 57.508 56.400 -0.013 0.000 0.806 318 E CB -0.044 29.628 29.700 -0.047 0.000 0.750 318 E HN 0.166 nan 8.360 nan 0.000 0.458 319 R N -0.217 120.265 120.500 -0.030 0.000 2.083 319 R HA -0.139 4.201 4.340 -0.000 0.000 0.237 319 R C 2.163 178.448 176.300 -0.025 0.000 1.137 319 R CA 1.531 57.608 56.100 -0.038 0.000 0.951 319 R CB -0.423 29.866 30.300 -0.019 0.000 0.851 319 R HN 0.228 nan 8.270 nan 0.000 0.434 320 A N 1.260 124.079 122.820 -0.001 0.000 1.908 320 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 320 A C 2.237 179.810 177.584 -0.018 0.000 1.181 320 A CA 1.483 53.513 52.037 -0.012 0.000 0.627 320 A CB -0.670 18.331 19.000 0.002 0.000 0.818 320 A HN 0.391 nan 8.150 nan 0.000 0.445 321 R N -0.140 120.374 120.500 0.023 0.000 2.081 321 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 321 R C 2.271 178.609 176.300 0.063 0.000 1.131 321 R CA 1.840 57.989 56.100 0.082 0.000 0.960 321 R CB -0.371 30.002 30.300 0.121 0.000 0.856 321 R HN 0.498 nan 8.270 nan 0.000 0.436 322 S N 0.490 116.213 115.700 0.040 0.000 2.382 322 S HA -0.098 4.371 4.470 -0.000 0.000 0.228 322 S C 1.825 176.436 174.600 0.018 0.000 1.027 322 S CA 1.247 59.473 58.200 0.043 0.000 0.991 322 S CB -0.045 63.170 63.200 0.024 0.000 0.823 322 S HN 0.293 nan 8.310 nan 0.000 0.469 323 M N 0.703 120.288 119.600 -0.026 0.000 2.419 323 M HA 0.190 4.670 4.480 -0.000 0.000 0.264 323 M C 2.165 178.425 176.300 -0.067 0.000 1.082 323 M CA 0.645 55.927 55.300 -0.031 0.000 1.119 323 M CB -1.441 31.131 32.600 -0.048 0.000 1.398 323 M HN 0.364 nan 8.290 nan 0.000 0.453 324 A N -1.077 121.653 122.820 -0.150 0.000 1.956 324 A HA -0.020 4.299 4.320 -0.000 0.000 0.212 324 A C 1.643 178.966 177.584 -0.435 0.000 1.188 324 A CA 0.775 52.611 52.037 -0.336 0.000 0.675 324 A CB -0.310 18.381 19.000 -0.515 0.000 0.845 324 A HN 0.488 nan 8.150 nan 0.000 0.455 325 H N -1.046 118.039 119.070 0.026 0.000 2.893 325 H HA 0.370 4.926 4.556 -0.000 0.000 0.270 325 H C 1.059 176.408 175.328 0.036 0.000 1.095 325 H CA 0.456 56.520 56.048 0.027 0.000 1.186 325 H CB 0.316 30.092 29.762 0.024 0.000 1.562 325 H HN 0.652 nan 8.280 nan 0.000 0.536 326 G N 1.430 110.298 108.800 0.113 0.000 2.712 326 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.683 326 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.683 326 G C -0.580 174.388 174.900 0.114 0.000 1.320 326 G CA -0.588 44.575 45.100 0.106 0.000 0.847 326 G HN 0.180 nan 8.290 nan 0.000 0.553 327 I N 0.374 121.012 120.570 0.114 0.000 2.312 327 I HA 0.377 4.547 4.170 -0.000 0.000 0.291 327 I C 0.986 177.163 176.117 0.100 0.000 1.031 327 I CA -0.704 60.666 61.300 0.117 0.000 1.293 327 I CB 1.422 39.505 38.000 0.139 0.000 1.403 327 I HN 0.471 nan 8.210 nan 0.000 0.484 328 V N 8.895 128.866 119.914 0.095 0.000 2.455 328 V HA 0.418 4.538 4.120 -0.000 0.000 0.273 328 V C -0.073 176.061 176.094 0.066 0.000 1.045 328 V CA 0.131 62.473 62.300 0.070 0.000 0.976 328 V CB 0.573 32.429 31.823 0.055 0.000 0.993 328 V HN 0.521 nan 8.190 nan 0.000 0.475 329 I N 5.985 126.587 120.570 0.052 0.000 2.686 329 I HA 0.568 4.738 4.170 -0.000 0.000 0.295 329 I C 0.349 176.483 176.117 0.028 0.000 1.114 329 I CA -0.943 60.384 61.300 0.045 0.000 1.038 329 I CB 1.971 40.005 38.000 0.057 0.000 1.238 329 I HN 0.664 nan 8.210 nan 0.000 0.420 330 A N 4.242 127.072 122.820 0.018 0.000 2.546 330 A HA 0.024 4.344 4.320 -0.000 0.000 0.243 330 A C 1.207 178.801 177.584 0.017 0.000 1.063 330 A CA 0.178 52.222 52.037 0.012 0.000 0.757 330 A CB 0.370 19.374 19.000 0.007 0.000 0.991 330 A HN 0.954 nan 8.150 nan 0.000 0.503 331 Q N 2.647 122.456 119.800 0.014 0.000 2.197 331 Q HA -0.257 4.083 4.340 -0.000 0.000 0.207 331 Q C 1.972 177.981 176.000 0.014 0.000 0.984 331 Q CA 2.116 57.928 55.803 0.014 0.000 0.869 331 Q CB -0.244 28.501 28.738 0.011 0.000 0.906 331 Q HN 0.949 nan 8.270 nan 0.000 0.426 332 A N 1.120 123.948 122.820 0.014 0.000 1.883 332 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 332 A C 1.724 179.319 177.584 0.018 0.000 1.186 332 A CA 1.840 53.886 52.037 0.015 0.000 0.624 332 A CB -0.603 18.406 19.000 0.016 0.000 0.822 332 A HN 0.512 nan 8.150 nan 0.000 0.444 333 D N -0.556 119.859 120.400 0.024 0.000 2.144 333 D HA -0.102 4.538 4.640 -0.000 0.000 0.200 333 D C 1.872 178.185 176.300 0.022 0.000 0.978 333 D CA 1.209 55.226 54.000 0.029 0.000 0.833 333 D CB -0.303 40.523 40.800 0.043 0.000 0.961 333 D HN 0.348 nan 8.370 nan 0.000 0.470 334 L N 1.698 122.934 121.223 0.021 0.000 2.017 334 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 334 L C 1.982 178.857 176.870 0.009 0.000 1.073 334 L CA 1.736 56.586 54.840 0.016 0.000 0.745 334 L CB -0.491 41.579 42.059 0.019 0.000 0.894 334 L HN -0.063 nan 8.230 nan 0.000 0.432 335 E N -0.271 119.935 120.200 0.009 0.000 2.077 335 E HA -0.263 4.087 4.350 -0.000 0.000 0.193 335 E C 2.158 178.760 176.600 0.004 0.000 0.989 335 E CA 1.521 57.925 56.400 0.006 0.000 0.800 335 E CB -0.268 29.436 29.700 0.007 0.000 0.746 335 E HN 0.619 nan 8.360 nan 0.000 0.452 336 R N 1.038 121.541 120.500 0.004 0.000 2.092 336 R HA -0.086 4.254 4.340 -0.000 0.000 0.231 336 R C 2.293 178.587 176.300 -0.009 0.000 1.119 336 R CA 1.038 57.139 56.100 0.001 0.000 0.970 336 R CB -0.654 29.648 30.300 0.004 0.000 0.864 336 R HN 0.145 nan 8.270 nan 0.000 0.440 337 L N 1.070 122.285 121.223 -0.013 0.000 2.083 337 L HA -0.141 4.199 4.340 -0.000 0.000 0.209 337 L C 2.704 179.558 176.870 -0.027 0.000 1.083 337 L CA 1.512 56.332 54.840 -0.032 0.000 0.752 337 L CB -0.406 41.636 42.059 -0.028 0.000 0.899 337 L HN 0.324 nan 8.230 nan 0.000 0.433 338 Q N -0.345 119.447 119.800 -0.012 0.000 2.119 338 Q HA -0.202 4.138 4.340 -0.000 0.000 0.201 338 Q C 2.028 178.026 176.000 -0.004 0.000 0.972 338 Q CA 1.277 57.075 55.803 -0.008 0.000 0.847 338 Q CB -0.006 28.730 28.738 -0.003 0.000 0.903 338 Q HN 0.549 nan 8.270 nan 0.000 0.433 339 E N 0.565 120.764 120.200 -0.000 0.000 2.107 339 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 339 E C 1.970 178.581 176.600 0.017 0.000 0.982 339 E CA 0.628 57.031 56.400 0.006 0.000 0.809 339 E CB 0.022 29.726 29.700 0.007 0.000 0.756 339 E HN 0.314 nan 8.360 nan 0.000 0.459 340 L N 0.874 122.108 121.223 0.019 0.000 2.201 340 L HA -0.058 4.282 4.340 -0.000 0.000 0.212 340 L C 1.415 178.335 176.870 0.082 0.000 1.105 340 L CA 0.078 54.957 54.840 0.065 0.000 0.775 340 L CB -0.292 41.759 42.059 -0.012 0.000 0.913 340 L HN 0.034 nan 8.230 nan 0.000 0.440 341 A N 0.000 122.831 122.820 0.018 0.000 2.254 341 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 341 A CA 0.000 52.041 52.037 0.007 0.000 0.836 341 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 341 A HN 0.000 nan 8.150 nan 0.000 0.486