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 3kyc_1_A DATA FIRST_RESID 9 DATA SEQUENCE GGISEEEAAQ YDRQIRLWGL EAQKRLRASR VLLVGLKGLG AEIAKNLILA DATA SEQUENCE GVKGLTMLDH EQVTPEDPGA QFLIRTGSVG RNRAEASLER AQNLNPMVDV DATA SEQUENCE KVDTEDIEKK PESFFTQFDA VCLTCCSRDV IVKVDQICHK NSIKFFTGDV DATA SEQUENCE FGYHGYTFAN LGEHEFVEEK TKXXXXXXXX XXXXXXXXXX XXXXXXTMVK DATA SEQUENCE KKVVFCPVKE ALEVDWSSEK AKAALKRTTS DYFLLQVLLK FRTDKGRDPS DATA SEQUENCE SDTYEEDSEL LLQIRNDVLD SLGISPDLLP EDFVRYCFSE MAPVCAVVGG DATA SEQUENCE ILAQEIVKAL SQRDPPHNNF FFFDGMKGNG IVECLGP 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.953 3.960 -0.012 0.000 0.244 9 G C 0.000 174.916 174.900 0.026 0.000 0.946 9 G CA 0.000 45.114 45.100 0.024 0.000 0.502 10 G N 1.481 110.297 108.800 0.028 0.000 4.637 10 G HA2 0.551 4.504 3.960 -0.012 0.000 0.308 10 G HA3 0.551 4.504 3.960 -0.012 0.000 0.308 10 G C 0.222 175.144 174.900 0.037 0.000 1.377 10 G CA -0.190 44.927 45.100 0.027 0.000 1.176 10 G HN 0.759 nan 8.290 nan 0.000 0.601 11 I N -1.868 118.732 120.570 0.049 0.000 2.822 11 I HA 0.769 4.932 4.170 -0.012 0.000 0.312 11 I C 0.533 176.680 176.117 0.050 0.000 1.011 11 I CA -1.083 60.257 61.300 0.067 0.000 1.105 11 I CB 1.854 39.921 38.000 0.110 0.000 1.291 11 I HN 0.034 nan 8.210 nan 0.000 0.474 12 S N 1.438 117.165 115.700 0.045 0.000 2.614 12 S HA 0.236 4.699 4.470 -0.012 0.000 0.265 12 S C 0.697 175.304 174.600 0.011 0.000 1.303 12 S CA -0.188 58.024 58.200 0.021 0.000 1.000 12 S CB 1.125 64.332 63.200 0.011 0.000 0.935 12 S HN 0.825 nan 8.310 nan 0.000 0.551 13 E N 0.177 120.377 120.200 -0.001 0.000 2.204 13 E HA -0.144 4.199 4.350 -0.012 0.000 0.194 13 E C 1.884 178.466 176.600 -0.030 0.000 0.989 13 E CA 0.941 57.335 56.400 -0.010 0.000 0.824 13 E CB -0.041 29.653 29.700 -0.011 0.000 0.756 13 E HN 0.839 nan 8.360 nan 0.000 0.477 14 E N 0.623 120.800 120.200 -0.039 0.000 2.072 14 E HA -0.220 4.122 4.350 -0.012 0.000 0.191 14 E C 1.672 178.194 176.600 -0.130 0.000 0.985 14 E CA 1.028 57.385 56.400 -0.071 0.000 0.801 14 E CB 0.165 29.828 29.700 -0.062 0.000 0.750 14 E HN 0.275 nan 8.360 nan 0.000 0.452 15 E N 0.039 120.172 120.200 -0.112 0.000 2.072 15 E HA -0.144 4.199 4.350 -0.012 0.000 0.190 15 E C 2.025 178.550 176.600 -0.126 0.000 0.982 15 E CA 0.751 57.031 56.400 -0.200 0.000 0.803 15 E CB -0.102 29.632 29.700 0.057 0.000 0.755 15 E HN 0.274 nan 8.360 nan 0.000 0.453 16 A N 1.511 124.327 122.820 -0.007 0.000 1.917 16 A HA -0.216 4.097 4.320 -0.012 0.000 0.219 16 A C 2.360 179.930 177.584 -0.022 0.000 1.182 16 A CA 1.966 54.018 52.037 0.025 0.000 0.633 16 A CB -0.657 18.355 19.000 0.022 0.000 0.819 16 A HN 0.309 nan 8.150 nan 0.000 0.448 17 A N -0.183 122.596 122.820 -0.067 0.000 1.929 17 A HA -0.112 4.201 4.320 -0.012 0.000 0.216 17 A C 2.198 179.719 177.584 -0.105 0.000 1.176 17 A CA 1.581 53.575 52.037 -0.071 0.000 0.628 17 A CB -0.527 18.433 19.000 -0.067 0.000 0.816 17 A HN 0.793 nan 8.150 nan 0.000 0.444 18 Q N -1.805 117.874 119.800 -0.201 0.000 2.187 18 Q HA -0.064 4.269 4.340 -0.012 0.000 0.199 18 Q C 1.207 177.102 176.000 -0.175 0.000 0.957 18 Q CA 1.306 56.958 55.803 -0.251 0.000 0.857 18 Q CB -0.479 28.043 28.738 -0.360 0.000 0.929 18 Q HN 0.753 nan 8.270 nan 0.000 0.453 19 Y N 1.027 121.313 120.300 -0.024 0.000 2.471 19 Y HA 0.045 4.588 4.550 -0.012 0.000 0.286 19 Y C 1.303 177.153 175.900 -0.083 0.000 1.188 19 Y CA -0.099 57.978 58.100 -0.037 0.000 1.286 19 Y CB 0.264 38.730 38.460 0.010 0.000 1.072 19 Y HN 0.343 nan 8.280 nan 0.000 0.517 20 D N 0.892 121.316 120.400 0.040 0.000 2.126 20 D HA -0.219 4.414 4.640 -0.012 0.000 0.190 20 D C 2.160 178.422 176.300 -0.062 0.000 1.001 20 D CA 1.568 55.562 54.000 -0.011 0.000 0.841 20 D CB 0.272 41.054 40.800 -0.030 0.000 0.949 20 D HN -0.044 nan 8.370 nan 0.000 0.446 21 R N 0.038 120.489 120.500 -0.082 0.000 2.189 21 R HA -0.077 4.256 4.340 -0.012 0.000 0.223 21 R C 2.304 178.453 176.300 -0.251 0.000 1.092 21 R CA 1.136 57.157 56.100 -0.132 0.000 0.989 21 R CB -0.702 29.533 30.300 -0.108 0.000 0.876 21 R HN 0.676 nan 8.270 nan 0.000 0.457 22 Q N -0.239 119.362 119.800 -0.330 0.000 2.204 22 Q HA 0.047 4.380 4.340 -0.012 0.000 0.198 22 Q C 2.016 177.507 176.000 -0.848 0.000 0.946 22 Q CA 0.730 56.066 55.803 -0.778 0.000 0.859 22 Q CB -0.341 27.827 28.738 -0.951 0.000 0.946 22 Q HN 0.217 nan 8.270 nan 0.000 0.474 23 I N 1.354 121.698 120.570 -0.376 0.000 2.335 23 I HA -0.244 3.919 4.170 -0.012 0.000 0.251 23 I C 2.379 178.396 176.117 -0.166 0.000 1.129 23 I CA 1.320 62.511 61.300 -0.181 0.000 1.402 23 I CB -0.186 37.804 38.000 -0.016 0.000 1.069 23 I HN 0.179 nan 8.210 nan 0.000 0.424 24 R N -0.184 120.207 120.500 -0.182 0.000 2.236 24 R HA -0.067 4.266 4.340 -0.012 0.000 0.208 24 R C 2.045 178.261 176.300 -0.140 0.000 1.036 24 R CA 0.676 56.702 56.100 -0.123 0.000 1.001 24 R CB -0.133 30.107 30.300 -0.100 0.000 0.896 24 R HN 0.263 nan 8.270 nan 0.000 0.464 25 L N -0.122 120.944 121.223 -0.261 0.000 2.084 25 L HA -0.024 4.309 4.340 -0.012 0.000 0.202 25 L C 1.309 178.159 176.870 -0.034 0.000 1.074 25 L CA 1.423 56.141 54.840 -0.202 0.000 0.757 25 L CB -0.101 41.750 42.059 -0.346 0.000 0.918 25 L HN 0.299 nan 8.230 nan 0.000 0.444 26 W N -0.882 120.409 121.300 -0.015 0.000 2.714 26 W HA 0.708 5.361 4.660 -0.012 0.000 0.353 26 W C 0.498 177.009 176.519 -0.014 0.000 0.999 26 W CA -0.598 56.737 57.345 -0.017 0.000 1.629 26 W CB -1.085 28.356 29.460 -0.032 0.000 1.106 26 W HN 0.317 nan 8.180 nan 0.000 0.545 27 G N 1.245 110.177 108.800 0.220 0.000 2.758 27 G HA2 -0.274 3.679 3.960 -0.012 0.000 0.686 27 G HA3 -0.274 3.679 3.960 -0.012 0.000 0.686 27 G C 0.206 175.231 174.900 0.207 0.000 1.389 27 G CA -0.268 44.931 45.100 0.164 0.000 0.845 27 G HN 0.386 nan 8.290 nan 0.000 0.572 28 L N 0.130 121.426 121.223 0.122 0.000 2.093 28 L HA -0.062 4.271 4.340 -0.012 0.000 0.208 28 L C 2.883 179.808 176.870 0.093 0.000 1.085 28 L CA 2.279 57.183 54.840 0.107 0.000 0.755 28 L CB -0.314 41.787 42.059 0.070 0.000 0.904 28 L HN 0.760 nan 8.230 nan 0.000 0.435 29 E N 0.210 120.454 120.200 0.073 0.000 2.038 29 E HA -0.226 4.117 4.350 -0.012 0.000 0.195 29 E C 2.156 178.767 176.600 0.018 0.000 1.000 29 E CA 1.546 57.970 56.400 0.039 0.000 0.803 29 E CB -0.397 29.320 29.700 0.029 0.000 0.750 29 E HN 0.508 nan 8.360 nan 0.000 0.448 30 A N 0.620 123.458 122.820 0.029 0.000 1.902 30 A HA -0.247 4.066 4.320 -0.012 0.000 0.217 30 A C 2.199 179.705 177.584 -0.129 0.000 1.181 30 A CA 2.031 54.013 52.037 -0.092 0.000 0.623 30 A CB -0.552 18.354 19.000 -0.156 0.000 0.818 30 A HN 0.235 nan 8.150 nan 0.000 0.443 31 Q N -0.009 119.821 119.800 0.050 0.000 2.230 31 Q HA -0.062 4.270 4.340 -0.012 0.000 0.202 31 Q C 1.840 177.829 176.000 -0.018 0.000 0.963 31 Q CA 1.773 57.612 55.803 0.060 0.000 0.866 31 Q CB -0.224 28.626 28.738 0.187 0.000 0.931 31 Q HN 0.665 nan 8.270 nan 0.000 0.452 32 K N -0.424 119.978 120.400 0.004 0.000 2.148 32 K HA -0.058 4.255 4.320 -0.012 0.000 0.204 32 K C 2.093 178.674 176.600 -0.032 0.000 1.050 32 K CA 0.944 57.228 56.287 -0.004 0.000 0.942 32 K CB 0.041 32.548 32.500 0.012 0.000 0.724 32 K HN 0.204 nan 8.250 nan 0.000 0.446 33 R N 0.549 121.014 120.500 -0.057 0.000 2.061 33 R HA -0.105 4.228 4.340 -0.012 0.000 0.230 33 R C 2.238 178.482 176.300 -0.093 0.000 1.140 33 R CA 0.946 57.001 56.100 -0.074 0.000 0.940 33 R CB -0.639 29.607 30.300 -0.090 0.000 0.839 33 R HN 0.038 nan 8.270 nan 0.000 0.429 34 L N 1.286 122.422 121.223 -0.145 0.000 2.010 34 L HA -0.260 4.072 4.340 -0.012 0.000 0.219 34 L C 2.516 179.329 176.870 -0.096 0.000 1.077 34 L CA 1.803 56.551 54.840 -0.154 0.000 0.773 34 L CB -0.835 41.098 42.059 -0.211 0.000 0.892 34 L HN 0.176 nan 8.230 nan 0.000 0.436 35 R N -1.019 119.435 120.500 -0.078 0.000 2.152 35 R HA -0.114 4.219 4.340 -0.012 0.000 0.232 35 R C 1.761 178.050 176.300 -0.018 0.000 1.117 35 R CA 1.146 57.225 56.100 -0.035 0.000 0.981 35 R CB -0.116 30.179 30.300 -0.008 0.000 0.870 35 R HN 0.396 nan 8.270 nan 0.000 0.451 36 A N -0.421 122.383 122.820 -0.027 0.000 2.251 36 A HA 0.187 4.500 4.320 -0.012 0.000 0.209 36 A C 0.139 177.708 177.584 -0.025 0.000 1.187 36 A CA -0.017 52.006 52.037 -0.022 0.000 0.823 36 A CB 0.360 19.346 19.000 -0.023 0.000 0.846 36 A HN 0.150 nan 8.150 nan 0.000 0.486 37 S N -0.203 115.480 115.700 -0.027 0.000 2.475 37 S HA 0.568 5.031 4.470 -0.012 0.000 0.298 37 S C -0.109 174.494 174.600 0.005 0.000 1.119 37 S CA -0.558 57.632 58.200 -0.017 0.000 1.085 37 S CB 1.359 64.538 63.200 -0.035 0.000 1.028 37 S HN 0.536 nan 8.310 nan 0.000 0.489 38 R N 2.135 122.657 120.500 0.036 0.000 2.445 38 R HA 0.698 5.031 4.340 -0.012 0.000 0.308 38 R C -1.673 174.763 176.300 0.226 0.000 0.961 38 R CA -0.409 55.746 56.100 0.091 0.000 0.862 38 R CB 0.981 31.285 30.300 0.007 0.000 1.144 38 R HN 0.456 nan 8.270 nan 0.000 0.447 39 V N 5.577 125.631 119.914 0.234 0.000 2.588 39 V HA 0.357 4.469 4.120 -0.012 0.000 0.304 39 V C -0.509 175.583 176.094 -0.003 0.000 1.042 39 V CA -0.889 61.489 62.300 0.130 0.000 0.877 39 V CB 1.865 33.686 31.823 -0.002 0.000 0.996 39 V HN 0.672 nan 8.190 nan 0.000 0.425 40 L N 5.753 126.720 121.223 -0.427 0.000 2.275 40 L HA 0.668 5.001 4.340 -0.012 0.000 0.288 40 L C -1.162 175.536 176.870 -0.287 0.000 1.046 40 L CA -0.592 53.819 54.840 -0.715 0.000 0.805 40 L CB 1.421 42.604 42.059 -1.460 0.000 1.193 40 L HN 0.655 nan 8.230 nan 0.000 0.426 41 L N 6.220 127.343 121.223 -0.167 0.000 2.381 41 L HA 0.531 4.864 4.340 -0.012 0.000 0.274 41 L C -1.254 175.586 176.870 -0.051 0.000 0.988 41 L CA -0.281 54.501 54.840 -0.097 0.000 0.824 41 L CB 1.959 43.968 42.059 -0.084 0.000 1.263 41 L HN 0.280 nan 8.230 nan 0.000 0.410 42 V N 4.867 124.772 119.914 -0.015 0.000 2.370 42 V HA 0.892 5.005 4.120 -0.012 0.000 0.283 42 V C 0.519 176.623 176.094 0.016 0.000 1.023 42 V CA 0.047 62.365 62.300 0.030 0.000 0.857 42 V CB 0.642 32.519 31.823 0.090 0.000 0.985 42 V HN 1.165 nan 8.190 nan 0.000 0.443 43 G N 4.770 113.574 108.800 0.007 0.000 3.190 43 G HA2 -0.079 3.874 3.960 -0.012 0.000 0.686 43 G HA3 -0.079 3.874 3.960 -0.012 0.000 0.686 43 G C -0.761 174.113 174.900 -0.043 0.000 1.033 43 G CA -0.835 44.254 45.100 -0.018 0.000 0.797 43 G HN 0.586 nan 8.290 nan 0.000 0.567 44 L N 2.358 123.545 121.223 -0.059 0.000 3.168 44 L HA 0.275 4.608 4.340 -0.012 0.000 0.277 44 L C 1.433 178.249 176.870 -0.090 0.000 1.308 44 L CA 0.155 54.947 54.840 -0.080 0.000 0.976 44 L CB -0.082 41.926 42.059 -0.086 0.000 1.383 44 L HN 0.652 nan 8.230 nan 0.000 0.572 45 K N -0.560 119.796 120.400 -0.073 0.000 2.976 45 K HA 0.341 4.654 4.320 -0.012 0.000 0.335 45 K C 1.531 178.090 176.600 -0.067 0.000 0.990 45 K CA 0.350 56.597 56.287 -0.066 0.000 1.231 45 K CB 0.180 32.649 32.500 -0.051 0.000 1.331 45 K HN 0.114 nan 8.250 nan 0.000 0.556 46 G N 0.907 109.682 108.800 -0.042 0.000 2.459 46 G HA2 -0.237 3.716 3.960 -0.012 0.000 0.217 46 G HA3 -0.237 3.716 3.960 -0.012 0.000 0.217 46 G C 1.401 176.301 174.900 -0.001 0.000 1.183 46 G CA 0.930 46.026 45.100 -0.008 0.000 0.776 46 G HN 0.294 nan 8.290 nan 0.000 0.552 47 L N 1.640 122.845 121.223 -0.030 0.000 2.017 47 L HA 0.139 4.472 4.340 -0.012 0.000 0.208 47 L C 2.848 179.693 176.870 -0.042 0.000 1.073 47 L CA 2.423 57.242 54.840 -0.036 0.000 0.745 47 L CB -1.083 40.936 42.059 -0.067 0.000 0.894 47 L HN 0.186 nan 8.230 nan 0.000 0.432 48 G N -1.127 107.639 108.800 -0.058 0.000 2.442 48 G HA2 -0.275 3.677 3.960 -0.012 0.000 0.219 48 G HA3 -0.275 3.677 3.960 -0.012 0.000 0.219 48 G C 1.593 176.454 174.900 -0.065 0.000 1.141 48 G CA 0.871 45.931 45.100 -0.066 0.000 0.763 48 G HN 0.650 nan 8.290 nan 0.000 0.554 49 A N 0.614 123.384 122.820 -0.082 0.000 1.930 49 A HA 0.005 4.318 4.320 -0.012 0.000 0.217 49 A C 2.243 179.866 177.584 0.065 0.000 1.175 49 A CA 1.833 53.778 52.037 -0.153 0.000 0.627 49 A CB -0.271 18.479 19.000 -0.417 0.000 0.815 49 A HN 0.308 nan 8.150 nan 0.000 0.443 50 E N 0.269 120.568 120.200 0.166 0.000 2.051 50 E HA -0.184 4.159 4.350 -0.012 0.000 0.192 50 E C 2.048 178.689 176.600 0.068 0.000 0.991 50 E CA 1.417 57.930 56.400 0.187 0.000 0.799 50 E CB -0.495 29.256 29.700 0.085 0.000 0.748 50 E HN 0.749 nan 8.360 nan 0.000 0.449 51 I N 1.254 121.819 120.570 -0.007 0.000 2.163 51 I HA -0.274 3.888 4.170 -0.012 0.000 0.243 51 I C 2.641 178.732 176.117 -0.042 0.000 1.085 51 I CA 1.140 62.403 61.300 -0.062 0.000 1.347 51 I CB -0.641 37.292 38.000 -0.111 0.000 1.044 51 I HN -0.012 nan 8.210 nan 0.000 0.408 52 A N 1.295 124.100 122.820 -0.025 0.000 1.892 52 A HA -0.277 4.036 4.320 -0.012 0.000 0.218 52 A C 2.479 180.080 177.584 0.028 0.000 1.188 52 A CA 2.142 54.170 52.037 -0.015 0.000 0.631 52 A CB -0.619 18.361 19.000 -0.033 0.000 0.822 52 A HN 0.358 nan 8.150 nan 0.000 0.447 53 K N -0.265 120.189 120.400 0.091 0.000 2.025 53 K HA -0.189 4.124 4.320 -0.012 0.000 0.207 53 K C 1.604 178.247 176.600 0.072 0.000 1.049 53 K CA 1.791 58.164 56.287 0.143 0.000 0.933 53 K CB -0.467 32.220 32.500 0.311 0.000 0.714 53 K HN 0.447 nan 8.250 nan 0.000 0.438 54 N N 1.332 120.054 118.700 0.037 0.000 2.084 54 N HA -0.132 4.600 4.740 -0.012 0.000 0.190 54 N C 2.083 177.594 175.510 0.000 0.000 1.030 54 N CA 1.286 54.340 53.050 0.006 0.000 0.849 54 N CB -0.420 38.050 38.487 -0.028 0.000 1.012 54 N HN 0.209 nan 8.380 nan 0.000 0.423 55 L N 0.466 121.673 121.223 -0.026 0.000 2.109 55 L HA 0.002 4.335 4.340 -0.012 0.000 0.207 55 L C 2.165 179.035 176.870 0.000 0.000 1.086 55 L CA 0.578 55.394 54.840 -0.040 0.000 0.760 55 L CB -0.345 41.669 42.059 -0.075 0.000 0.910 55 L HN 0.063 nan 8.230 nan 0.000 0.437 56 I N -0.061 120.523 120.570 0.023 0.000 2.179 56 I HA -0.308 3.855 4.170 -0.012 0.000 0.242 56 I C 2.375 178.545 176.117 0.089 0.000 1.088 56 I CA 1.422 62.752 61.300 0.052 0.000 1.357 56 I CB -0.273 37.758 38.000 0.052 0.000 1.051 56 I HN 0.195 nan 8.210 nan 0.000 0.409 57 L N 0.435 121.711 121.223 0.089 0.000 2.187 57 L HA -0.208 4.124 4.340 -0.012 0.000 0.213 57 L C 2.660 179.630 176.870 0.167 0.000 1.100 57 L CA 1.158 56.073 54.840 0.124 0.000 0.765 57 L CB -0.728 41.383 42.059 0.086 0.000 0.904 57 L HN 0.272 nan 8.230 nan 0.000 0.437 58 A N -0.312 122.570 122.820 0.103 0.000 2.067 58 A HA 0.236 4.549 4.320 -0.012 0.000 0.217 58 A C 1.593 179.129 177.584 -0.080 0.000 1.156 58 A CA 0.831 52.914 52.037 0.077 0.000 0.683 58 A CB -0.343 18.697 19.000 0.067 0.000 0.808 58 A HN 0.495 nan 8.150 nan 0.000 0.455 59 G N -0.095 108.703 108.800 -0.004 0.000 2.452 59 G HA2 -0.005 3.948 3.960 -0.012 0.000 0.275 59 G HA3 -0.005 3.948 3.960 -0.012 0.000 0.275 59 G C 0.113 174.972 174.900 -0.069 0.000 1.131 59 G CA 0.063 45.156 45.100 -0.012 0.000 1.031 59 G HN 1.556 nan 8.290 nan 0.000 0.511 60 V N -1.593 118.299 119.914 -0.037 0.000 3.237 60 V HA 0.551 4.664 4.120 -0.012 0.000 0.305 60 V C 1.933 178.027 176.094 -0.001 0.000 1.096 60 V CA 0.685 62.963 62.300 -0.037 0.000 1.130 60 V CB 1.011 32.815 31.823 -0.032 0.000 1.048 60 V HN 0.568 nan 8.190 nan 0.000 0.484 61 K N 2.064 122.463 120.400 -0.003 0.000 2.002 61 K HA 0.136 4.448 4.320 -0.012 0.000 0.209 61 K C 0.758 177.369 176.600 0.020 0.000 1.048 61 K CA 1.664 57.957 56.287 0.010 0.000 0.930 61 K CB -0.469 32.030 32.500 -0.002 0.000 0.714 61 K HN 1.170 nan 8.250 nan 0.000 0.438 62 G N -0.151 108.663 108.800 0.024 0.000 2.733 62 G HA2 0.492 4.444 3.960 -0.012 0.000 0.297 62 G HA3 0.492 4.444 3.960 -0.012 0.000 0.297 62 G C -2.279 172.659 174.900 0.062 0.000 1.422 62 G CA -0.778 44.345 45.100 0.039 0.000 0.942 62 G HN 0.152 nan 8.290 nan 0.000 0.510 63 L N 1.047 122.306 121.223 0.060 0.000 2.325 63 L HA 0.734 5.067 4.340 -0.012 0.000 0.281 63 L C -0.040 176.882 176.870 0.086 0.000 1.004 63 L CA -0.285 54.593 54.840 0.064 0.000 0.823 63 L CB 2.051 44.124 42.059 0.024 0.000 1.236 63 L HN 0.434 nan 8.230 nan 0.000 0.415 64 T N 6.698 121.332 114.554 0.134 0.000 2.733 64 T HA 0.482 4.825 4.350 -0.012 0.000 0.294 64 T C -0.025 174.705 174.700 0.050 0.000 0.956 64 T CA -0.237 61.945 62.100 0.136 0.000 0.987 64 T CB 0.406 69.449 68.868 0.292 0.000 0.920 64 T HN 0.536 nan 8.240 nan 0.000 0.470 65 M N 4.518 124.143 119.600 0.041 0.000 2.061 65 M HA 0.435 4.908 4.480 -0.012 0.000 0.346 65 M C -0.621 175.698 176.300 0.031 0.000 1.112 65 M CA -0.618 54.689 55.300 0.012 0.000 1.021 65 M CB 0.955 33.550 32.600 -0.008 0.000 1.530 65 M HN 0.386 nan 8.290 nan 0.000 0.437 66 L N 4.005 125.248 121.223 0.034 0.000 2.287 66 L HA 0.583 4.916 4.340 -0.012 0.000 0.287 66 L C -1.330 175.568 176.870 0.048 0.000 1.022 66 L CA 0.027 54.902 54.840 0.058 0.000 0.814 66 L CB 0.779 42.889 42.059 0.086 0.000 1.217 66 L HN 0.621 nan 8.230 nan 0.000 0.420 67 D N 2.015 122.440 120.400 0.041 0.000 2.966 67 D HA 0.182 4.815 4.640 -0.012 0.000 0.222 67 D C 0.211 176.520 176.300 0.016 0.000 1.292 67 D CA -0.258 53.745 54.000 0.005 0.000 0.907 67 D CB 1.159 41.927 40.800 -0.054 0.000 1.621 67 D HN 0.670 nan 8.370 nan 0.000 0.557 68 H N 1.341 120.415 119.070 0.006 0.000 2.592 68 H HA 0.313 4.861 4.556 -0.012 0.000 0.265 68 H C -0.278 175.054 175.328 0.006 0.000 0.955 68 H CA 0.009 56.058 56.048 0.003 0.000 1.175 68 H CB 0.767 30.529 29.762 0.001 0.000 1.433 68 H HN 0.291 nan 8.280 nan 0.000 0.537 69 E N 1.620 121.544 120.200 -0.461 0.000 2.345 69 E HA 0.215 4.558 4.350 -0.012 0.000 0.259 69 E C -0.222 176.305 176.600 -0.120 0.000 1.117 69 E CA -0.417 55.814 56.400 -0.282 0.000 0.913 69 E CB 1.348 30.872 29.700 -0.293 0.000 1.057 69 E HN 0.391 nan 8.360 nan 0.000 0.432 70 Q N 0.208 119.966 119.800 -0.069 0.000 2.306 70 Q HA 0.386 4.719 4.340 -0.012 0.000 0.269 70 Q C -0.852 175.128 176.000 -0.034 0.000 1.053 70 Q CA -0.978 54.803 55.803 -0.038 0.000 0.879 70 Q CB 1.954 30.683 28.738 -0.015 0.000 1.344 70 Q HN 0.268 nan 8.270 nan 0.000 0.464 71 V N 1.976 121.874 119.914 -0.025 0.000 2.446 71 V HA 0.066 4.179 4.120 -0.012 0.000 0.276 71 V C 0.180 176.269 176.094 -0.008 0.000 1.030 71 V CA 0.241 62.530 62.300 -0.019 0.000 1.033 71 V CB 0.263 32.075 31.823 -0.019 0.000 0.993 71 V HN 0.725 nan 8.190 nan 0.000 0.477 72 T N 7.930 122.482 114.554 -0.003 0.000 2.902 72 T HA 0.312 4.655 4.350 -0.012 0.000 0.280 72 T C -1.770 172.936 174.700 0.011 0.000 0.992 72 T CA -1.202 60.903 62.100 0.008 0.000 1.015 72 T CB 1.563 70.440 68.868 0.014 0.000 1.044 72 T HN 0.457 nan 8.240 nan 0.000 0.520 73 P HA 0.148 nan 4.420 nan 0.000 0.241 73 P C 0.764 178.080 177.300 0.027 0.000 1.191 73 P CA 0.391 63.503 63.100 0.020 0.000 0.771 73 P CB 0.230 31.942 31.700 0.020 0.000 0.929 74 E N -0.334 119.885 120.200 0.031 0.000 2.107 74 E HA -0.066 4.277 4.350 -0.012 0.000 0.191 74 E C 0.254 176.876 176.600 0.036 0.000 0.982 74 E CA 0.493 56.918 56.400 0.041 0.000 0.809 74 E CB -0.462 29.268 29.700 0.051 0.000 0.756 74 E HN 0.273 nan 8.360 nan 0.000 0.459 75 D N 2.503 122.918 120.400 0.025 0.000 2.531 75 D HA -0.007 4.626 4.640 -0.012 0.000 0.239 75 D C -2.298 174.012 176.300 0.017 0.000 1.144 75 D CA -0.854 53.155 54.000 0.015 0.000 0.869 75 D CB -0.094 40.707 40.800 0.001 0.000 1.160 75 D HN -0.085 nan 8.370 nan 0.000 0.484 76 P HA -0.106 nan 4.420 nan 0.000 0.258 76 P C 1.180 178.490 177.300 0.017 0.000 1.128 76 P CA 0.461 63.574 63.100 0.022 0.000 0.760 76 P CB 0.311 32.023 31.700 0.021 0.000 0.715 77 G N 2.843 111.655 108.800 0.020 0.000 2.535 77 G HA2 0.051 4.004 3.960 -0.012 0.000 0.218 77 G HA3 0.051 4.004 3.960 -0.012 0.000 0.218 77 G C 0.453 175.364 174.900 0.020 0.000 1.122 77 G CA 0.695 45.805 45.100 0.018 0.000 0.769 77 G HN 0.763 nan 8.290 nan 0.000 0.549 78 A N -0.238 122.597 122.820 0.026 0.000 2.335 78 A HA 0.798 5.111 4.320 -0.012 0.000 0.304 78 A C -0.632 176.978 177.584 0.043 0.000 1.118 78 A CA -0.543 51.516 52.037 0.037 0.000 0.757 78 A CB 1.284 20.311 19.000 0.045 0.000 1.188 78 A HN 0.237 nan 8.150 nan 0.000 0.460 79 Q N 1.197 121.019 119.800 0.037 0.000 2.281 79 Q HA 0.318 4.651 4.340 -0.012 0.000 0.263 79 Q C -0.341 175.654 176.000 -0.008 0.000 0.989 79 Q CA -0.503 55.303 55.803 0.004 0.000 0.852 79 Q CB 1.526 30.225 28.738 -0.065 0.000 1.337 79 Q HN 0.879 nan 8.270 nan 0.000 0.418 80 F N 0.763 120.707 119.950 -0.011 0.000 2.748 80 F HA 0.202 4.722 4.527 -0.012 0.000 0.299 80 F C 0.457 176.251 175.800 -0.009 0.000 1.154 80 F CA 0.391 58.385 58.000 -0.010 0.000 1.446 80 F CB 0.135 39.127 39.000 -0.012 0.000 1.112 80 F HN 0.369 nan 8.300 nan 0.000 0.584 81 L N 0.816 121.771 121.223 -0.447 0.000 2.585 81 L HA 0.342 4.675 4.340 -0.012 0.000 0.226 81 L C 0.071 176.858 176.870 -0.138 0.000 1.113 81 L CA 0.158 54.826 54.840 -0.286 0.000 0.876 81 L CB 0.179 42.000 42.059 -0.398 0.000 1.072 81 L HN 0.112 nan 8.230 nan 0.000 0.468 82 I N 1.292 121.797 120.570 -0.108 0.000 2.476 82 I HA 0.192 4.355 4.170 -0.012 0.000 0.281 82 I C 0.094 176.195 176.117 -0.025 0.000 1.040 82 I CA -0.709 60.553 61.300 -0.064 0.000 1.094 82 I CB 1.366 39.320 38.000 -0.076 0.000 1.219 82 I HN 0.195 nan 8.210 nan 0.000 0.450 83 R N 3.199 123.692 120.500 -0.013 0.000 2.758 83 R HA 0.172 4.505 4.340 -0.012 0.000 0.263 83 R C 0.051 176.351 176.300 -0.000 0.000 1.010 83 R CA -0.361 55.739 56.100 0.000 0.000 1.114 83 R CB -0.296 30.005 30.300 0.002 0.000 0.985 83 R HN 0.571 nan 8.270 nan 0.000 0.439 84 T N -0.647 113.911 114.554 0.006 0.000 2.855 84 T HA 0.235 4.578 4.350 -0.012 0.000 0.322 84 T C 1.452 176.154 174.700 0.004 0.000 1.088 84 T CA -0.013 62.090 62.100 0.006 0.000 1.104 84 T CB 0.591 69.465 68.868 0.010 0.000 0.996 84 T HN 0.999 nan 8.240 nan 0.000 0.549 85 G N 0.892 109.695 108.800 0.004 0.000 2.175 85 G HA2 -0.334 3.619 3.960 -0.012 0.000 0.265 85 G HA3 -0.334 3.619 3.960 -0.012 0.000 0.265 85 G C 0.751 175.652 174.900 0.001 0.000 0.979 85 G CA 0.353 45.455 45.100 0.004 0.000 0.663 85 G HN 0.915 nan 8.290 nan 0.000 0.533 86 S N 0.220 115.919 115.700 -0.002 0.000 2.954 86 S HA 0.302 4.765 4.470 -0.012 0.000 0.234 86 S C 1.194 175.791 174.600 -0.006 0.000 0.978 86 S CA 0.251 58.448 58.200 -0.005 0.000 1.045 86 S CB 0.091 63.284 63.200 -0.011 0.000 0.807 86 S HN 0.555 nan 8.310 nan 0.000 0.508 87 V N 1.360 121.273 119.914 -0.002 0.000 2.788 87 V HA 0.322 4.435 4.120 -0.012 0.000 0.307 87 V C 1.648 177.742 176.094 -0.000 0.000 1.069 87 V CA 0.989 63.288 62.300 -0.001 0.000 1.173 87 V CB -0.030 31.795 31.823 0.004 0.000 0.925 87 V HN 0.610 nan 8.190 nan 0.000 0.492 88 G N 3.688 112.487 108.800 -0.001 0.000 2.383 88 G HA2 -0.293 3.660 3.960 -0.012 0.000 0.229 88 G HA3 -0.293 3.660 3.960 -0.012 0.000 0.229 88 G C 0.550 175.449 174.900 -0.001 0.000 1.089 88 G CA 0.366 45.467 45.100 0.001 0.000 0.640 88 G HN 0.727 nan 8.290 nan 0.000 0.510 89 R N 1.595 122.092 120.500 -0.004 0.000 2.623 89 R HA 0.200 4.533 4.340 -0.012 0.000 0.271 89 R C 0.718 177.010 176.300 -0.012 0.000 1.043 89 R CA 0.058 56.154 56.100 -0.007 0.000 1.083 89 R CB 0.132 30.426 30.300 -0.009 0.000 0.974 89 R HN 0.418 nan 8.270 nan 0.000 0.436 90 N N 2.643 121.338 118.700 -0.010 0.000 2.412 90 N HA -0.103 4.630 4.740 -0.012 0.000 0.258 90 N C 0.827 176.322 175.510 -0.026 0.000 1.236 90 N CA 0.336 53.377 53.050 -0.015 0.000 0.882 90 N CB 0.762 39.246 38.487 -0.004 0.000 1.066 90 N HN 0.520 nan 8.380 nan 0.000 0.465 91 R N 3.850 124.325 120.500 -0.040 0.000 2.103 91 R HA -0.203 4.130 4.340 -0.012 0.000 0.234 91 R C 2.041 178.312 176.300 -0.048 0.000 1.132 91 R CA 2.551 58.620 56.100 -0.052 0.000 0.925 91 R CB -0.763 29.496 30.300 -0.067 0.000 0.842 91 R HN 0.779 nan 8.270 nan 0.000 0.430 92 A N 0.044 122.842 122.820 -0.037 0.000 1.948 92 A HA -0.273 4.040 4.320 -0.012 0.000 0.220 92 A C 2.088 179.660 177.584 -0.020 0.000 1.177 92 A CA 2.103 54.124 52.037 -0.026 0.000 0.636 92 A CB -0.633 18.364 19.000 -0.005 0.000 0.815 92 A HN 0.567 nan 8.150 nan 0.000 0.449 93 E N -0.787 119.405 120.200 -0.015 0.000 2.107 93 E HA 0.041 4.384 4.350 -0.012 0.000 0.191 93 E C 2.252 178.842 176.600 -0.017 0.000 0.982 93 E CA 0.851 57.245 56.400 -0.009 0.000 0.809 93 E CB -0.226 29.473 29.700 -0.003 0.000 0.756 93 E HN 0.596 nan 8.360 nan 0.000 0.459 94 A N 0.267 123.072 122.820 -0.026 0.000 1.858 94 A HA -0.191 4.121 4.320 -0.012 0.000 0.216 94 A C 2.317 179.877 177.584 -0.040 0.000 1.190 94 A CA 1.747 53.766 52.037 -0.030 0.000 0.617 94 A CB -0.787 18.192 19.000 -0.035 0.000 0.827 94 A HN 0.204 nan 8.150 nan 0.000 0.443 95 S N -0.360 115.305 115.700 -0.059 0.000 2.378 95 S HA -0.264 4.199 4.470 -0.012 0.000 0.229 95 S C 1.851 176.418 174.600 -0.054 0.000 1.052 95 S CA 1.771 59.923 58.200 -0.080 0.000 1.084 95 S CB -0.658 62.484 63.200 -0.095 0.000 0.950 95 S HN 0.589 nan 8.310 nan 0.000 0.440 96 L N 1.813 123.017 121.223 -0.033 0.000 2.151 96 L HA -0.212 4.121 4.340 -0.012 0.000 0.215 96 L C 2.051 178.915 176.870 -0.010 0.000 1.084 96 L CA 2.147 56.978 54.840 -0.016 0.000 0.764 96 L CB -0.696 41.360 42.059 -0.004 0.000 0.891 96 L HN 0.240 nan 8.230 nan 0.000 0.435 97 E N -0.496 119.696 120.200 -0.012 0.000 2.008 97 E HA -0.157 4.186 4.350 -0.012 0.000 0.191 97 E C 2.246 178.847 176.600 0.002 0.000 0.986 97 E CA 1.179 57.577 56.400 -0.003 0.000 0.807 97 E CB -0.215 29.482 29.700 -0.004 0.000 0.766 97 E HN 0.259 nan 8.360 nan 0.000 0.450 98 R N 0.549 121.048 120.500 -0.002 0.000 2.091 98 R HA -0.043 4.290 4.340 -0.012 0.000 0.238 98 R C 2.245 178.559 176.300 0.024 0.000 1.136 98 R CA 1.349 57.458 56.100 0.015 0.000 0.959 98 R CB -1.359 28.948 30.300 0.011 0.000 0.856 98 R HN 0.337 nan 8.270 nan 0.000 0.437 99 A N 0.897 123.717 122.820 0.000 0.000 1.877 99 A HA -0.235 4.078 4.320 -0.012 0.000 0.216 99 A C 2.206 179.805 177.584 0.025 0.000 1.186 99 A CA 1.759 53.802 52.037 0.010 0.000 0.620 99 A CB -0.453 18.537 19.000 -0.017 0.000 0.822 99 A HN 0.267 nan 8.150 nan 0.000 0.443 100 Q N 0.538 120.349 119.800 0.018 0.000 2.167 100 Q HA -0.111 4.222 4.340 -0.012 0.000 0.202 100 Q C 1.603 177.619 176.000 0.026 0.000 0.970 100 Q CA 2.096 57.913 55.803 0.022 0.000 0.855 100 Q CB -0.801 27.947 28.738 0.017 0.000 0.911 100 Q HN 0.809 nan 8.270 nan 0.000 0.438 101 N N -0.556 118.159 118.700 0.025 0.000 2.149 101 N HA -0.153 4.580 4.740 -0.012 0.000 0.188 101 N C 1.524 177.053 175.510 0.031 0.000 1.019 101 N CA 1.155 54.220 53.050 0.025 0.000 0.857 101 N CB -0.196 38.306 38.487 0.025 0.000 0.997 101 N HN 0.236 nan 8.380 nan 0.000 0.426 102 L N -0.096 121.154 121.223 0.044 0.000 2.089 102 L HA -0.157 4.176 4.340 -0.012 0.000 0.213 102 L C 0.528 177.426 176.870 0.047 0.000 1.079 102 L CA 0.844 55.715 54.840 0.051 0.000 0.758 102 L CB -0.301 41.801 42.059 0.070 0.000 0.891 102 L HN 0.281 nan 8.230 nan 0.000 0.433 103 N N -1.937 116.791 118.700 0.047 0.000 2.875 103 N HA 0.142 4.875 4.740 -0.012 0.000 0.253 103 N C -2.308 173.230 175.510 0.046 0.000 1.296 103 N CA -1.168 51.913 53.050 0.053 0.000 0.816 103 N CB 1.135 39.680 38.487 0.096 0.000 1.504 103 N HN -0.313 nan 8.380 nan 0.000 0.582 104 P HA -0.067 nan 4.420 nan 0.000 0.221 104 P C 1.413 178.731 177.300 0.030 0.000 1.145 104 P CA 1.102 64.215 63.100 0.021 0.000 0.795 104 P CB 0.152 31.855 31.700 0.007 0.000 0.775 105 M N -1.904 117.722 119.600 0.045 0.000 2.557 105 M HA 0.017 4.489 4.480 -0.012 0.000 0.259 105 M C 0.345 176.692 176.300 0.077 0.000 1.086 105 M CA 0.787 56.127 55.300 0.067 0.000 1.096 105 M CB -0.562 32.103 32.600 0.107 0.000 1.424 105 M HN -0.227 nan 8.290 nan 0.000 0.488 106 V N 1.429 121.386 119.914 0.072 0.000 2.427 106 V HA 0.160 4.273 4.120 -0.012 0.000 0.286 106 V C 0.004 176.123 176.094 0.041 0.000 1.034 106 V CA -1.030 61.306 62.300 0.060 0.000 0.893 106 V CB 1.621 33.482 31.823 0.064 0.000 0.982 106 V HN 0.073 nan 8.190 nan 0.000 0.452 107 D N 4.062 124.482 120.400 0.034 0.000 2.398 107 D HA 0.091 4.724 4.640 -0.012 0.000 0.250 107 D C -0.288 176.032 176.300 0.033 0.000 1.287 107 D CA 0.273 54.289 54.000 0.027 0.000 0.992 107 D CB 0.533 41.344 40.800 0.018 0.000 1.071 107 D HN 0.283 nan 8.370 nan 0.000 0.514 108 V N 5.459 125.392 119.914 0.032 0.000 2.334 108 V HA 0.211 4.323 4.120 -0.012 0.000 0.267 108 V C 0.756 176.871 176.094 0.035 0.000 1.040 108 V CA -0.494 61.826 62.300 0.033 0.000 0.866 108 V CB 0.817 32.656 31.823 0.026 0.000 1.019 108 V HN 0.254 nan 8.190 nan 0.000 0.468 109 K N 3.140 123.569 120.400 0.049 0.000 2.185 109 K HA 0.815 5.128 4.320 -0.012 0.000 0.240 109 K C -0.553 176.083 176.600 0.060 0.000 0.983 109 K CA -0.701 55.619 56.287 0.055 0.000 0.873 109 K CB 2.514 35.055 32.500 0.068 0.000 1.118 109 K HN 0.531 nan 8.250 nan 0.000 0.441 110 V N -1.968 117.981 119.914 0.057 0.000 2.960 110 V HA 0.628 4.741 4.120 -0.012 0.000 0.315 110 V C -1.149 174.991 176.094 0.077 0.000 1.087 110 V CA -0.610 61.724 62.300 0.056 0.000 0.982 110 V CB 2.027 33.869 31.823 0.031 0.000 1.039 110 V HN 0.798 nan 8.190 nan 0.000 0.437 111 D N 1.043 121.490 120.400 0.078 0.000 2.947 111 D HA 0.457 5.090 4.640 -0.012 0.000 0.224 111 D C 0.235 176.569 176.300 0.057 0.000 1.230 111 D CA 0.436 54.485 54.000 0.082 0.000 0.871 111 D CB 2.646 43.528 40.800 0.137 0.000 1.671 111 D HN 0.961 nan 8.370 nan 0.000 0.507 112 T N -0.407 114.173 114.554 0.043 0.000 3.040 112 T HA 0.227 4.570 4.350 -0.012 0.000 0.266 112 T C 0.570 175.310 174.700 0.067 0.000 1.005 112 T CA -0.269 61.863 62.100 0.054 0.000 0.906 112 T CB 0.324 69.216 68.868 0.040 0.000 1.082 112 T HN 0.298 nan 8.240 nan 0.000 0.531 113 E N 2.427 122.635 120.200 0.014 0.000 2.289 113 E HA 0.180 4.523 4.350 -0.012 0.000 0.278 113 E C -0.592 175.986 176.600 -0.038 0.000 1.032 113 E CA -0.566 55.814 56.400 -0.033 0.000 0.854 113 E CB 0.602 30.240 29.700 -0.103 0.000 1.046 113 E HN 0.307 nan 8.360 nan 0.000 0.409 114 D N 4.160 124.482 120.400 -0.131 0.000 2.586 114 D HA -0.157 4.476 4.640 -0.012 0.000 0.234 114 D C 1.023 177.240 176.300 -0.138 0.000 1.132 114 D CA 0.065 53.867 54.000 -0.330 0.000 0.860 114 D CB 0.530 40.906 40.800 -0.706 0.000 1.159 114 D HN 0.479 nan 8.370 nan 0.000 0.490 115 I N 3.533 124.095 120.570 -0.013 0.000 2.300 115 I HA -0.268 3.895 4.170 -0.012 0.000 0.252 115 I C 1.780 177.936 176.117 0.066 0.000 1.119 115 I CA 1.628 62.965 61.300 0.062 0.000 1.384 115 I CB -0.224 37.876 38.000 0.167 0.000 1.062 115 I HN 0.561 nan 8.210 nan 0.000 0.426 116 E N 0.103 120.308 120.200 0.009 0.000 2.265 116 E HA -0.223 4.120 4.350 -0.012 0.000 0.196 116 E C 1.655 178.256 176.600 0.002 0.000 0.996 116 E CA 0.854 57.263 56.400 0.015 0.000 0.832 116 E CB -0.207 29.481 29.700 -0.019 0.000 0.756 116 E HN 0.576 nan 8.360 nan 0.000 0.491 117 K N 0.901 121.272 120.400 -0.049 0.000 2.458 117 K HA 0.056 4.369 4.320 -0.012 0.000 0.194 117 K C 0.231 176.788 176.600 -0.072 0.000 1.024 117 K CA 0.106 56.355 56.287 -0.063 0.000 1.108 117 K CB 0.272 32.716 32.500 -0.093 0.000 0.846 117 K HN -0.194 nan 8.250 nan 0.000 0.518 118 K N 1.926 122.296 120.400 -0.050 0.000 2.183 118 K HA 0.214 4.527 4.320 -0.012 0.000 0.274 118 K C -2.533 174.117 176.600 0.083 0.000 1.009 118 K CA -2.384 53.812 56.287 -0.152 0.000 0.888 118 K CB 1.022 33.361 32.500 -0.268 0.000 1.078 118 K HN -0.154 nan 8.250 nan 0.000 0.459 119 P HA 0.090 nan 4.420 nan 0.000 0.276 119 P C 0.232 177.737 177.300 0.343 0.000 1.244 119 P CA -0.336 62.863 63.100 0.165 0.000 0.801 119 P CB 1.016 32.779 31.700 0.105 0.000 1.006 120 E N 1.358 121.737 120.200 0.298 0.000 2.035 120 E HA -0.257 4.086 4.350 -0.012 0.000 0.204 120 E C 1.669 178.505 176.600 0.394 0.000 1.025 120 E CA 2.518 59.130 56.400 0.354 0.000 0.835 120 E CB -0.412 29.399 29.700 0.186 0.000 0.764 120 E HN 0.500 nan 8.360 nan 0.000 0.457 121 S N -0.196 115.648 115.700 0.239 0.000 2.465 121 S HA -0.201 4.262 4.470 -0.012 0.000 0.241 121 S C 1.791 176.496 174.600 0.175 0.000 1.000 121 S CA 0.994 59.301 58.200 0.178 0.000 0.964 121 S CB -0.694 62.570 63.200 0.107 0.000 0.763 121 S HN 0.485 nan 8.310 nan 0.000 0.512 122 F N 1.857 121.826 119.950 0.032 0.000 2.216 122 F HA 0.062 4.582 4.527 -0.012 0.000 0.300 122 F C 1.412 177.154 175.800 -0.097 0.000 1.085 122 F CA 0.915 58.848 58.000 -0.111 0.000 1.326 122 F CB -0.417 38.425 39.000 -0.263 0.000 1.027 122 F HN 0.193 nan 8.300 nan 0.000 0.497 123 F N 0.392 120.482 119.950 0.233 0.000 2.502 123 F HA -0.074 4.446 4.527 -0.012 0.000 0.298 123 F C 2.494 178.378 175.800 0.140 0.000 1.111 123 F CA 1.229 59.379 58.000 0.250 0.000 1.445 123 F CB -1.107 38.050 39.000 0.262 0.000 1.081 123 F HN 0.039 nan 8.300 nan 0.000 0.558 124 T N -1.936 112.694 114.554 0.127 0.000 3.160 124 T HA -0.108 4.235 4.350 -0.012 0.000 0.257 124 T C 1.343 175.974 174.700 -0.115 0.000 1.147 124 T CA 0.331 62.458 62.100 0.045 0.000 1.064 124 T CB -0.499 68.394 68.868 0.041 0.000 0.949 124 T HN 0.560 nan 8.240 nan 0.000 0.526 125 Q N -0.003 119.581 119.800 -0.360 0.000 2.246 125 Q HA 0.302 4.635 4.340 -0.012 0.000 0.202 125 Q C -0.740 174.839 176.000 -0.701 0.000 0.883 125 Q CA -0.404 55.057 55.803 -0.569 0.000 0.952 125 Q CB -0.155 28.093 28.738 -0.817 0.000 1.078 125 Q HN 0.561 nan 8.270 nan 0.000 0.493 126 F N 0.697 120.597 119.950 -0.082 0.000 2.529 126 F HA 0.349 4.869 4.527 -0.011 0.000 0.320 126 F C 0.476 176.277 175.800 0.003 0.000 1.118 126 F CA -1.074 56.900 58.000 -0.043 0.000 0.915 126 F CB 1.952 40.940 39.000 -0.021 0.000 1.161 126 F HN -0.101 nan 8.300 nan 0.000 0.445 127 D N 1.838 122.356 120.400 0.197 0.000 2.333 127 D HA 0.207 4.840 4.640 -0.012 0.000 0.208 127 D C 0.328 176.712 176.300 0.139 0.000 0.984 127 D CA 0.631 54.704 54.000 0.121 0.000 0.873 127 D CB 0.649 41.488 40.800 0.065 0.000 0.935 127 D HN 0.433 nan 8.370 nan 0.000 0.521 128 A N 0.262 123.188 122.820 0.176 0.000 2.574 128 A HA 0.549 4.862 4.320 -0.012 0.000 0.297 128 A C -1.296 176.366 177.584 0.131 0.000 1.062 128 A CA -0.533 51.606 52.037 0.170 0.000 0.686 128 A CB 2.007 21.108 19.000 0.168 0.000 1.285 128 A HN -0.083 nan 8.150 nan 0.000 0.403 129 V N 0.413 120.424 119.914 0.163 0.000 2.588 129 V HA 0.629 4.742 4.120 -0.012 0.000 0.304 129 V C -0.721 175.413 176.094 0.066 0.000 1.042 129 V CA -0.457 61.897 62.300 0.090 0.000 0.877 129 V CB 1.510 33.479 31.823 0.242 0.000 0.996 129 V HN 1.339 nan 8.190 nan 0.000 0.425 130 C N 7.125 126.410 119.300 -0.025 0.000 2.481 130 C HA 0.774 5.227 4.460 -0.012 0.000 0.324 130 C C -1.311 173.639 174.990 -0.067 0.000 1.170 130 C CA -0.563 58.407 59.018 -0.080 0.000 1.361 130 C CB 0.536 28.191 27.740 -0.141 0.000 1.977 130 C HN 0.731 nan 8.230 nan 0.000 0.459 131 L N 5.352 126.524 121.223 -0.085 0.000 2.296 131 L HA 0.669 5.002 4.340 -0.012 0.000 0.286 131 L C 0.652 177.526 176.870 0.007 0.000 1.023 131 L CA 0.615 55.467 54.840 0.020 0.000 0.812 131 L CB 1.705 43.843 42.059 0.132 0.000 1.223 131 L HN 0.807 nan 8.230 nan 0.000 0.421 132 T N 0.820 115.386 114.554 0.020 0.000 2.887 132 T HA 0.324 4.667 4.350 -0.012 0.000 0.288 132 T C 0.398 175.126 174.700 0.047 0.000 1.021 132 T CA -0.270 61.833 62.100 0.006 0.000 1.000 132 T CB 1.278 70.125 68.868 -0.035 0.000 1.034 132 T HN 0.680 nan 8.240 nan 0.000 0.467 133 C N 1.437 120.771 119.300 0.055 0.000 4.320 133 C HA -0.154 4.298 4.460 -0.012 0.000 0.281 133 C C 1.229 176.295 174.990 0.126 0.000 1.432 133 C CA -0.621 58.442 59.018 0.076 0.000 1.884 133 C CB -3.084 24.676 27.740 0.035 0.000 1.378 133 C HN 0.949 nan 8.230 nan 0.000 0.771 134 C N 2.070 121.460 119.300 0.151 0.000 2.398 134 C HA 0.608 5.061 4.460 -0.012 0.000 0.364 134 C C 1.267 176.357 174.990 0.167 0.000 1.219 134 C CA 0.419 59.533 59.018 0.161 0.000 2.312 134 C CB 1.125 28.967 27.740 0.170 0.000 2.428 134 C HN 0.849 nan 8.230 nan 0.000 0.564 135 S N 2.187 117.971 115.700 0.140 0.000 2.593 135 S HA 0.146 4.609 4.470 -0.012 0.000 0.269 135 S C 1.197 175.859 174.600 0.104 0.000 1.334 135 S CA -0.223 58.048 58.200 0.119 0.000 1.015 135 S CB 0.379 63.633 63.200 0.090 0.000 0.912 135 S HN 0.818 nan 8.310 nan 0.000 0.541 136 R N 0.772 121.321 120.500 0.081 0.000 2.139 136 R HA -0.155 4.177 4.340 -0.012 0.000 0.243 136 R C 0.963 177.284 176.300 0.035 0.000 1.145 136 R CA 2.189 58.323 56.100 0.056 0.000 0.976 136 R CB -0.542 29.774 30.300 0.026 0.000 0.866 136 R HN 0.774 nan 8.270 nan 0.000 0.449 137 D N -0.287 120.131 120.400 0.030 0.000 2.117 137 D HA -0.122 4.510 4.640 -0.012 0.000 0.198 137 D C 1.967 178.272 176.300 0.008 0.000 0.982 137 D CA 1.386 55.392 54.000 0.010 0.000 0.828 137 D CB -0.212 40.595 40.800 0.012 0.000 0.967 137 D HN 0.110 nan 8.370 nan 0.000 0.464 138 V N 1.539 121.476 119.914 0.038 0.000 2.255 138 V HA -0.240 3.873 4.120 -0.012 0.000 0.247 138 V C 2.594 178.715 176.094 0.044 0.000 1.051 138 V CA 1.232 63.563 62.300 0.051 0.000 1.018 138 V CB -0.512 31.368 31.823 0.096 0.000 0.641 138 V HN 0.183 nan 8.190 nan 0.000 0.445 139 I N 0.006 120.626 120.570 0.084 0.000 2.151 139 I HA -0.248 3.914 4.170 -0.012 0.000 0.243 139 I C 2.388 178.467 176.117 -0.064 0.000 1.080 139 I CA 1.573 62.950 61.300 0.128 0.000 1.339 139 I CB -0.524 37.585 38.000 0.181 0.000 1.039 139 I HN 0.181 nan 8.210 nan 0.000 0.409 140 V N 0.808 120.674 119.914 -0.080 0.000 2.307 140 V HA -0.292 3.820 4.120 -0.012 0.000 0.245 140 V C 2.527 178.507 176.094 -0.190 0.000 1.045 140 V CA 1.913 64.124 62.300 -0.149 0.000 1.024 140 V CB -0.815 30.950 31.823 -0.097 0.000 0.651 140 V HN 0.415 nan 8.190 nan 0.000 0.449 141 K N 0.268 120.589 120.400 -0.132 0.000 2.044 141 K HA -0.204 4.109 4.320 -0.012 0.000 0.210 141 K C 2.083 178.537 176.600 -0.243 0.000 1.049 141 K CA 2.122 58.324 56.287 -0.141 0.000 0.927 141 K CB -0.276 32.178 32.500 -0.077 0.000 0.713 141 K HN 0.361 nan 8.250 nan 0.000 0.443 142 V N 1.581 121.324 119.914 -0.285 0.000 2.343 142 V HA -0.236 3.877 4.120 -0.012 0.000 0.247 142 V C 2.198 177.896 176.094 -0.660 0.000 1.051 142 V CA 2.266 64.295 62.300 -0.451 0.000 1.036 142 V CB -0.710 30.984 31.823 -0.215 0.000 0.654 142 V HN 0.507 nan 8.190 nan 0.000 0.451 143 D N -0.171 119.659 120.400 -0.950 0.000 2.123 143 D HA -0.237 4.396 4.640 -0.012 0.000 0.196 143 D C 2.201 178.191 176.300 -0.517 0.000 0.992 143 D CA 1.678 54.934 54.000 -1.241 0.000 0.833 143 D CB -0.115 40.049 40.800 -1.061 0.000 0.954 143 D HN 0.487 nan 8.370 nan 0.000 0.455 144 Q N -0.517 119.069 119.800 -0.356 0.000 2.079 144 Q HA -0.040 4.293 4.340 -0.012 0.000 0.200 144 Q C 2.436 178.361 176.000 -0.126 0.000 0.974 144 Q CA 1.057 56.747 55.803 -0.190 0.000 0.840 144 Q CB -0.023 28.616 28.738 -0.165 0.000 0.898 144 Q HN 0.432 nan 8.270 nan 0.000 0.430 145 I N -0.417 120.028 120.570 -0.209 0.000 2.226 145 I HA -0.344 3.819 4.170 -0.012 0.000 0.245 145 I C 2.107 178.156 176.117 -0.113 0.000 1.100 145 I CA 0.758 61.955 61.300 -0.172 0.000 1.374 145 I CB -0.183 37.610 38.000 -0.346 0.000 1.057 145 I HN 0.353 nan 8.210 nan 0.000 0.413 146 C N -0.449 118.750 119.300 -0.168 0.000 2.450 146 C HA -0.157 4.296 4.460 -0.012 0.000 0.279 146 C C 2.803 177.783 174.990 -0.017 0.000 1.335 146 C CA 0.479 59.462 59.018 -0.060 0.000 1.749 146 C CB -1.395 26.333 27.740 -0.020 0.000 1.963 146 C HN 0.546 nan 8.230 nan 0.000 0.501 147 H N 1.686 120.698 119.070 -0.097 0.000 2.387 147 H HA -0.097 4.452 4.556 -0.012 0.000 0.299 147 H C 1.895 177.206 175.328 -0.029 0.000 1.090 147 H CA 1.541 57.558 56.048 -0.051 0.000 1.332 147 H CB -0.159 29.568 29.762 -0.058 0.000 1.386 147 H HN 0.453 nan 8.280 nan 0.000 0.516 148 K N -0.158 120.313 120.400 0.119 0.000 2.362 148 K HA -0.025 4.288 4.320 -0.012 0.000 0.200 148 K C 1.030 177.633 176.600 0.005 0.000 1.046 148 K CA 0.725 57.072 56.287 0.100 0.000 0.952 148 K CB 0.315 32.863 32.500 0.080 0.000 0.753 148 K HN 0.361 nan 8.250 nan 0.000 0.466 149 N N -0.498 118.193 118.700 -0.016 0.000 2.170 149 N HA 0.047 4.780 4.740 -0.012 0.000 0.222 149 N C -0.702 174.798 175.510 -0.017 0.000 1.218 149 N CA 0.132 53.184 53.050 0.003 0.000 0.889 149 N CB 1.395 39.915 38.487 0.055 0.000 1.083 149 N HN -0.169 nan 8.380 nan 0.000 0.520 150 S N 0.904 116.559 115.700 -0.076 0.000 3.635 150 S HA -0.134 4.329 4.470 -0.012 0.000 0.328 150 S C -0.033 174.560 174.600 -0.011 0.000 1.135 150 S CA 0.348 58.506 58.200 -0.071 0.000 0.942 150 S CB -1.034 62.134 63.200 -0.053 0.000 0.930 150 S HN 0.275 nan 8.310 nan 0.000 0.512 151 I N 1.392 121.972 120.570 0.016 0.000 2.365 151 I HA 0.319 4.482 4.170 -0.012 0.000 0.291 151 I C 0.774 176.917 176.117 0.043 0.000 1.004 151 I CA -0.834 60.505 61.300 0.066 0.000 1.311 151 I CB 0.650 38.730 38.000 0.133 0.000 1.401 151 I HN 0.022 nan 8.210 nan 0.000 0.491 152 K N 5.172 125.590 120.400 0.029 0.000 2.466 152 K HA 0.007 4.320 4.320 -0.012 0.000 0.278 152 K C -0.618 175.937 176.600 -0.074 0.000 1.048 152 K CA 0.625 56.871 56.287 -0.069 0.000 1.088 152 K CB -0.106 32.393 32.500 -0.001 0.000 0.884 152 K HN 0.363 nan 8.250 nan 0.000 0.478 153 F N 4.631 124.305 119.950 -0.460 0.000 2.469 153 F HA 0.560 5.080 4.527 -0.012 0.000 0.332 153 F C -1.035 174.307 175.800 -0.764 0.000 1.103 153 F CA -1.045 56.733 58.000 -0.371 0.000 0.979 153 F CB 0.638 39.542 39.000 -0.160 0.000 1.137 153 F HN 0.347 nan 8.300 nan 0.000 0.463 154 F N 2.471 121.771 119.950 -1.083 0.000 2.613 154 F HA 0.612 5.131 4.527 -0.012 0.000 0.310 154 F C -0.066 175.162 175.800 -0.954 0.000 1.085 154 F CA -0.761 56.745 58.000 -0.823 0.000 0.945 154 F CB 2.337 41.043 39.000 -0.490 0.000 1.298 154 F HN 0.443 nan 8.300 nan 0.000 0.455 155 T N 0.158 114.553 114.554 -0.265 0.000 2.868 155 T HA 0.851 5.194 4.350 -0.012 0.000 0.306 155 T C -0.973 173.615 174.700 -0.187 0.000 1.224 155 T CA -0.460 61.558 62.100 -0.136 0.000 1.012 155 T CB 1.840 70.756 68.868 0.079 0.000 1.221 155 T HN 1.124 nan 8.240 nan 0.000 0.499 156 G N 1.647 110.265 108.800 -0.303 0.000 2.632 156 G HA2 0.602 4.555 3.960 -0.012 0.000 0.292 156 G HA3 0.602 4.555 3.960 -0.012 0.000 0.292 156 G C -2.391 172.290 174.900 -0.364 0.000 1.465 156 G CA -0.527 44.192 45.100 -0.634 0.000 0.824 156 G HN 0.686 nan 8.290 nan 0.000 0.509 157 D N -0.969 119.240 120.400 -0.318 0.000 2.663 157 D HA 0.457 5.089 4.640 -0.012 0.000 0.233 157 D C -1.170 175.087 176.300 -0.073 0.000 1.240 157 D CA -0.214 53.746 54.000 -0.067 0.000 0.774 157 D CB 2.870 43.778 40.800 0.180 0.000 1.443 157 D HN 0.308 nan 8.370 nan 0.000 0.441 158 V N 1.504 121.235 119.914 -0.304 0.000 2.628 158 V HA 0.584 4.697 4.120 -0.012 0.000 0.306 158 V C -0.905 174.865 176.094 -0.540 0.000 1.045 158 V CA -0.500 61.689 62.300 -0.185 0.000 0.905 158 V CB 1.602 33.386 31.823 -0.066 0.000 0.997 158 V HN 0.408 nan 8.190 nan 0.000 0.436 159 F N 2.897 122.976 119.950 0.215 0.000 2.659 159 F HA 0.598 5.118 4.527 -0.011 0.000 0.342 159 F C 1.060 177.015 175.800 0.259 0.000 1.168 159 F CA 0.309 58.417 58.000 0.179 0.000 1.003 159 F CB 1.719 40.807 39.000 0.147 0.000 1.267 159 F HN 0.779 nan 8.300 nan 0.000 0.463 160 G N 2.399 111.421 108.800 0.371 0.000 2.699 160 G HA2 -0.424 3.529 3.960 -0.012 0.000 0.351 160 G HA3 -0.424 3.529 3.960 -0.012 0.000 0.351 160 G C 0.688 175.756 174.900 0.281 0.000 1.191 160 G CA 1.317 46.645 45.100 0.380 0.000 0.953 160 G HN 0.564 nan 8.290 nan 0.000 0.557 161 Y N 2.076 122.514 120.300 0.230 0.000 2.462 161 Y HA 0.367 4.912 4.550 -0.009 0.000 0.261 161 Y C 1.572 177.404 175.900 -0.113 0.000 1.146 161 Y CA 0.553 58.666 58.100 0.021 0.000 1.283 161 Y CB 0.228 38.617 38.460 -0.119 0.000 1.090 161 Y HN 0.506 nan 8.280 nan 0.000 0.526 162 H N -1.176 118.093 119.070 0.331 0.000 2.544 162 H HA 0.694 5.242 4.556 -0.013 0.000 0.342 162 H C 0.411 175.956 175.328 0.362 0.000 1.185 162 H CA -0.452 55.771 56.048 0.291 0.000 1.264 162 H CB 1.575 31.518 29.762 0.301 0.000 1.607 162 H HN 0.111 nan 8.280 nan 0.000 0.550 163 G N -0.157 108.959 108.800 0.526 0.000 2.698 163 G HA2 0.474 4.427 3.960 -0.012 0.000 0.293 163 G HA3 0.474 4.427 3.960 -0.012 0.000 0.293 163 G C -2.100 173.095 174.900 0.492 0.000 1.437 163 G CA -0.906 44.479 45.100 0.475 0.000 0.852 163 G HN 0.677 nan 8.290 nan 0.000 0.499 164 Y N -1.114 119.331 120.300 0.242 0.000 2.597 164 Y HA 0.842 5.385 4.550 -0.011 0.000 0.340 164 Y C -0.232 175.779 175.900 0.186 0.000 1.097 164 Y CA -0.725 57.452 58.100 0.129 0.000 1.037 164 Y CB 1.846 40.388 38.460 0.137 0.000 1.305 164 Y HN 0.890 nan 8.280 nan 0.000 0.463 165 T N 0.142 114.682 114.554 -0.023 0.000 2.926 165 T HA 0.759 5.101 4.350 -0.012 0.000 0.289 165 T C -1.652 173.110 174.700 0.103 0.000 1.054 165 T CA -0.650 61.356 62.100 -0.156 0.000 1.015 165 T CB 2.278 71.164 68.868 0.030 0.000 1.167 165 T HN 0.935 nan 8.240 nan 0.000 0.526 166 F N 0.242 120.126 119.950 -0.109 0.000 2.601 166 F HA 0.763 5.282 4.527 -0.012 0.000 0.309 166 F C -1.500 174.169 175.800 -0.219 0.000 1.089 166 F CA -0.687 57.201 58.000 -0.188 0.000 0.940 166 F CB 1.619 40.548 39.000 -0.118 0.000 1.273 166 F HN 1.064 nan 8.300 nan 0.000 0.450 167 A N 3.921 125.773 122.820 -1.613 0.000 2.422 167 A HA 0.635 4.948 4.320 -0.012 0.000 0.302 167 A C -1.964 174.705 177.584 -1.524 0.000 1.041 167 A CA -0.698 50.510 52.037 -1.382 0.000 0.708 167 A CB 1.436 19.878 19.000 -0.930 0.000 1.257 167 A HN 0.691 nan 8.150 nan 0.000 0.414 168 N N 2.431 120.523 118.700 -1.014 0.000 2.576 168 N HA 0.412 5.145 4.740 -0.012 0.000 0.269 168 N C -0.543 174.615 175.510 -0.586 0.000 1.058 168 N CA -0.453 52.285 53.050 -0.520 0.000 0.860 168 N CB 0.804 39.356 38.487 0.109 0.000 1.249 168 N HN 0.525 nan 8.380 nan 0.000 0.525 169 L N 1.911 122.608 121.223 -0.877 0.000 2.728 169 L HA 0.423 4.756 4.340 -0.012 0.000 0.238 169 L C 1.490 178.330 176.870 -0.051 0.000 1.143 169 L CA -0.024 54.468 54.840 -0.579 0.000 0.937 169 L CB -0.460 41.009 42.059 -0.984 0.000 1.225 169 L HN 0.686 nan 8.230 nan 0.000 0.507 170 G N 1.561 110.424 108.800 0.106 0.000 2.536 170 G HA2 -0.309 3.644 3.960 -0.012 0.000 0.280 170 G HA3 -0.309 3.644 3.960 -0.012 0.000 0.280 170 G C -0.044 174.995 174.900 0.231 0.000 1.152 170 G CA -0.140 45.059 45.100 0.164 0.000 0.970 170 G HN 0.400 nan 8.290 nan 0.000 0.549 171 E N 1.159 121.451 120.200 0.153 0.000 2.001 171 E HA 0.451 4.794 4.350 -0.012 0.000 0.279 171 E C -0.520 176.194 176.600 0.190 0.000 1.045 171 E CA -0.189 56.304 56.400 0.156 0.000 0.833 171 E CB 0.707 30.456 29.700 0.082 0.000 1.077 171 E HN 0.532 nan 8.360 nan 0.000 0.397 172 H N 2.500 121.675 119.070 0.176 0.000 2.581 172 H HA 0.191 4.740 4.556 -0.012 0.000 0.308 172 H C -0.731 174.736 175.328 0.231 0.000 1.040 172 H CA -0.462 55.707 56.048 0.201 0.000 1.231 172 H CB 0.583 30.514 29.762 0.282 0.000 1.396 172 H HN 0.355 nan 8.280 nan 0.000 0.467 173 E N 5.231 125.282 120.200 -0.248 0.000 2.227 173 E HA 0.306 4.649 4.350 -0.012 0.000 0.282 173 E C -1.020 175.420 176.600 -0.268 0.000 1.015 173 E CA -0.647 55.617 56.400 -0.227 0.000 0.823 173 E CB 1.181 30.780 29.700 -0.168 0.000 1.081 173 E HN 0.508 nan 8.360 nan 0.000 0.396 174 F N 0.064 119.885 119.950 -0.215 0.000 2.645 174 F HA 0.572 5.092 4.527 -0.012 0.000 0.310 174 F C -1.234 174.535 175.800 -0.052 0.000 1.102 174 F CA -1.416 56.508 58.000 -0.128 0.000 0.952 174 F CB 0.673 39.663 39.000 -0.016 0.000 1.326 174 F HN 0.200 nan 8.300 nan 0.000 0.456 175 V N 1.508 121.497 119.914 0.125 0.000 2.532 175 V HA 0.565 4.678 4.120 -0.012 0.000 0.295 175 V C -0.685 175.540 176.094 0.219 0.000 1.041 175 V CA -0.026 62.312 62.300 0.064 0.000 0.926 175 V CB 1.550 33.389 31.823 0.027 0.000 0.992 175 V HN 1.026 nan 8.190 nan 0.000 0.457 176 E N 3.094 123.386 120.200 0.154 0.000 2.299 176 E HA 0.436 4.779 4.350 -0.012 0.000 0.260 176 E C -0.958 175.702 176.600 0.100 0.000 0.944 176 E CA -0.846 55.662 56.400 0.179 0.000 0.815 176 E CB 1.873 31.699 29.700 0.210 0.000 1.252 176 E HN 0.875 nan 8.360 nan 0.000 0.418 177 E N 0.412 120.667 120.200 0.093 0.000 2.283 177 E HA 0.317 4.659 4.350 -0.012 0.000 0.278 177 E C -1.091 175.543 176.600 0.057 0.000 1.027 177 E CA -0.257 56.183 56.400 0.066 0.000 0.843 177 E CB 0.869 30.608 29.700 0.064 0.000 1.062 177 E HN 0.353 nan 8.360 nan 0.000 0.401 178 K N 2.754 123.178 120.400 0.041 0.000 2.267 178 K HA 0.367 4.680 4.320 -0.012 0.000 0.282 178 K C 0.513 177.131 176.600 0.030 0.000 1.078 178 K CA 0.166 56.473 56.287 0.033 0.000 0.903 178 K CB 0.176 32.690 32.500 0.023 0.000 1.111 178 K HN 0.760 nan 8.250 nan 0.000 0.475 179 T N 1.847 116.420 114.554 0.032 0.000 4.036 179 T HA 0.440 4.783 4.350 -0.012 0.000 0.251 179 T C 0.994 175.708 174.700 0.022 0.000 0.981 179 T CA 1.378 63.495 62.100 0.028 0.000 0.945 179 T CB -1.891 66.996 68.868 0.031 0.000 1.186 179 T HN 1.870 nan 8.240 nan 0.000 0.658 206 M N 2.935 122.545 119.600 0.016 0.000 2.188 206 M HA 0.674 5.147 4.480 -0.012 0.000 0.357 206 M C -0.854 175.446 176.300 0.001 0.000 1.204 206 M CA -0.565 54.744 55.300 0.016 0.000 1.095 206 M CB 1.409 34.018 32.600 0.014 0.000 1.604 206 M HN 0.210 nan 8.290 nan 0.000 0.464 207 V N 3.622 123.535 119.914 -0.003 0.000 2.448 207 V HA 0.353 4.466 4.120 -0.012 0.000 0.295 207 V C 0.071 176.116 176.094 -0.081 0.000 1.025 207 V CA -1.051 61.230 62.300 -0.031 0.000 0.859 207 V CB 1.856 33.667 31.823 -0.020 0.000 0.988 207 V HN 0.719 nan 8.190 nan 0.000 0.431 208 K N 3.526 123.862 120.400 -0.106 0.000 2.298 208 K HA 0.512 4.824 4.320 -0.012 0.000 0.280 208 K C -0.327 176.119 176.600 -0.258 0.000 1.032 208 K CA 0.084 56.268 56.287 -0.172 0.000 0.958 208 K CB 0.696 33.120 32.500 -0.126 0.000 0.978 208 K HN 0.614 nan 8.250 nan 0.000 0.472 209 K N 1.799 121.920 120.400 -0.465 0.000 2.532 209 K HA 0.365 4.678 4.320 -0.012 0.000 0.265 209 K C -1.531 174.665 176.600 -0.674 0.000 0.948 209 K CA -0.846 55.073 56.287 -0.612 0.000 0.842 209 K CB 1.594 33.583 32.500 -0.852 0.000 1.392 209 K HN 0.263 nan 8.250 nan 0.000 0.436 210 K N 1.857 122.050 120.400 -0.346 0.000 2.422 210 K HA 0.596 4.909 4.320 -0.012 0.000 0.251 210 K C -2.006 174.638 176.600 0.073 0.000 0.933 210 K CA -0.826 55.395 56.287 -0.110 0.000 0.798 210 K CB 2.347 34.807 32.500 -0.066 0.000 1.238 210 K HN 0.351 nan 8.250 nan 0.000 0.428 211 V N 3.111 123.154 119.914 0.214 0.000 2.891 211 V HA 0.460 4.573 4.120 -0.012 0.000 0.304 211 V C -1.795 174.363 176.094 0.106 0.000 1.171 211 V CA -0.628 61.776 62.300 0.174 0.000 0.943 211 V CB 2.214 34.215 31.823 0.296 0.000 1.037 211 V HN 0.446 nan 8.190 nan 0.000 0.427 212 V N 7.316 127.181 119.914 -0.082 0.000 2.378 212 V HA 0.584 4.697 4.120 -0.012 0.000 0.288 212 V C -0.426 175.565 176.094 -0.171 0.000 1.016 212 V CA -0.410 61.879 62.300 -0.019 0.000 0.840 212 V CB 1.273 33.107 31.823 0.018 0.000 0.994 212 V HN 0.729 nan 8.190 nan 0.000 0.431 213 F N 3.390 123.357 119.950 0.028 0.000 2.410 213 F HA 0.767 5.287 4.527 -0.012 0.000 0.324 213 F C 0.703 176.529 175.800 0.044 0.000 1.093 213 F CA -0.464 57.535 58.000 -0.002 0.000 1.028 213 F CB 1.312 40.258 39.000 -0.090 0.000 1.309 213 F HN 0.681 nan 8.300 nan 0.000 0.499 214 C N -0.386 119.068 119.300 0.256 0.000 2.994 214 C HA 0.707 5.160 4.460 -0.012 0.000 0.304 214 C C -2.878 172.254 174.990 0.237 0.000 1.273 214 C CA -2.698 56.434 59.018 0.190 0.000 1.537 214 C CB 1.529 29.348 27.740 0.132 0.000 2.001 214 C HN 0.483 nan 8.230 nan 0.000 0.471 215 P HA 0.018 nan 4.420 nan 0.000 0.266 215 P C 1.245 178.632 177.300 0.145 0.000 1.180 215 P CA 0.387 63.551 63.100 0.108 0.000 0.765 215 P CB 0.432 32.124 31.700 -0.014 0.000 0.806 216 V N 3.563 123.506 119.914 0.048 0.000 2.282 216 V HA -0.313 3.800 4.120 -0.012 0.000 0.249 216 V C 2.364 178.395 176.094 -0.105 0.000 1.057 216 V CA 2.220 64.374 62.300 -0.244 0.000 1.032 216 V CB -1.225 30.397 31.823 -0.335 0.000 0.645 216 V HN 0.649 nan 8.190 nan 0.000 0.447 217 K N 0.403 120.758 120.400 -0.075 0.000 2.032 217 K HA -0.318 3.995 4.320 -0.012 0.000 0.218 217 K C 2.175 178.775 176.600 -0.002 0.000 1.054 217 K CA 2.581 58.842 56.287 -0.044 0.000 0.941 217 K CB -0.278 32.186 32.500 -0.059 0.000 0.720 217 K HN 0.615 nan 8.250 nan 0.000 0.449 218 E N -0.652 119.558 120.200 0.016 0.000 2.204 218 E HA -0.159 4.184 4.350 -0.012 0.000 0.194 218 E C 1.822 178.474 176.600 0.087 0.000 0.989 218 E CA 0.910 57.330 56.400 0.032 0.000 0.824 218 E CB -0.031 29.688 29.700 0.031 0.000 0.756 218 E HN 0.471 nan 8.360 nan 0.000 0.477 219 A N 0.684 123.606 122.820 0.170 0.000 1.898 219 A HA -0.047 4.265 4.320 -0.012 0.000 0.214 219 A C 2.026 179.865 177.584 0.425 0.000 1.183 219 A CA 0.704 52.956 52.037 0.357 0.000 0.622 219 A CB -0.289 19.010 19.000 0.498 0.000 0.824 219 A HN 0.135 nan 8.150 nan 0.000 0.444 220 L N -0.497 120.878 121.223 0.254 0.000 2.552 220 L HA 0.034 4.367 4.340 -0.012 0.000 0.227 220 L C 0.144 177.085 176.870 0.119 0.000 1.146 220 L CA 0.486 55.432 54.840 0.177 0.000 0.858 220 L CB -0.091 41.994 42.059 0.043 0.000 0.969 220 L HN 0.361 nan 8.230 nan 0.000 0.451 221 E N 0.296 120.550 120.200 0.090 0.000 3.037 221 E HA 0.271 4.614 4.350 -0.012 0.000 0.220 221 E C -1.006 175.557 176.600 -0.062 0.000 1.142 221 E CA -0.295 56.120 56.400 0.025 0.000 0.888 221 E CB 1.395 31.094 29.700 -0.001 0.000 1.329 221 E HN -0.061 nan 8.360 nan 0.000 0.409 222 V N 1.268 121.088 119.914 -0.157 0.000 2.509 222 V HA 0.089 4.201 4.120 -0.012 0.000 0.284 222 V C 0.368 176.116 176.094 -0.576 0.000 1.047 222 V CA -0.663 61.319 62.300 -0.530 0.000 0.952 222 V CB 1.392 32.539 31.823 -1.127 0.000 0.988 222 V HN 0.481 nan 8.190 nan 0.000 0.469 223 D N 3.345 123.484 120.400 -0.435 0.000 2.383 223 D HA 0.131 4.764 4.640 -0.012 0.000 0.245 223 D C 0.373 176.516 176.300 -0.262 0.000 1.263 223 D CA 0.042 53.895 54.000 -0.245 0.000 0.936 223 D CB 0.422 41.146 40.800 -0.127 0.000 1.053 223 D HN 0.606 nan 8.370 nan 0.000 0.507 224 W N 1.569 122.910 121.300 0.068 0.000 2.905 224 W HA 0.008 4.663 4.660 -0.007 0.000 0.251 224 W C 2.030 178.574 176.519 0.042 0.000 1.305 224 W CA -0.396 56.990 57.345 0.068 0.000 1.465 224 W CB 0.308 29.837 29.460 0.115 0.000 1.122 224 W HN 0.279 nan 8.180 nan 0.000 0.659 225 S N 0.367 116.184 115.700 0.195 0.000 2.954 225 S HA 0.053 4.516 4.470 -0.012 0.000 0.234 225 S C 0.674 175.322 174.600 0.081 0.000 0.978 225 S CA 0.076 58.348 58.200 0.119 0.000 1.045 225 S CB -0.687 62.561 63.200 0.081 0.000 0.807 225 S HN 0.091 nan 8.310 nan 0.000 0.508 226 S N -0.471 115.287 115.700 0.096 0.000 2.776 226 S HA 0.520 4.983 4.470 -0.012 0.000 0.306 226 S C 0.820 175.466 174.600 0.076 0.000 1.114 226 S CA -0.513 57.725 58.200 0.064 0.000 0.973 226 S CB 1.336 64.557 63.200 0.036 0.000 1.250 226 S HN 0.339 nan 8.310 nan 0.000 0.549 227 E N 0.581 120.815 120.200 0.057 0.000 2.132 227 E HA 0.226 4.569 4.350 -0.012 0.000 0.193 227 E C 1.653 178.292 176.600 0.065 0.000 0.951 227 E CA 0.636 57.069 56.400 0.055 0.000 0.843 227 E CB -0.191 29.532 29.700 0.037 0.000 0.807 227 E HN 0.419 nan 8.360 nan 0.000 0.467 228 K N 1.028 121.463 120.400 0.058 0.000 2.015 228 K HA -0.107 4.206 4.320 -0.012 0.000 0.216 228 K C 1.841 178.510 176.600 0.114 0.000 1.052 228 K CA 1.890 58.215 56.287 0.064 0.000 0.937 228 K CB -1.014 31.510 32.500 0.039 0.000 0.719 228 K HN 0.150 nan 8.250 nan 0.000 0.446 229 A N 1.109 124.014 122.820 0.142 0.000 1.841 229 A HA -0.205 4.108 4.320 -0.012 0.000 0.216 229 A C 2.139 179.949 177.584 0.376 0.000 1.199 229 A CA 2.087 54.310 52.037 0.310 0.000 0.621 229 A CB -0.642 18.521 19.000 0.273 0.000 0.835 229 A HN 0.266 nan 8.150 nan 0.000 0.445 230 K N -0.310 120.238 120.400 0.247 0.000 2.211 230 K HA -0.101 4.212 4.320 -0.012 0.000 0.204 230 K C 2.165 178.815 176.600 0.083 0.000 1.047 230 K CA 1.196 57.569 56.287 0.145 0.000 0.935 230 K CB -0.493 32.064 32.500 0.096 0.000 0.728 230 K HN 0.484 nan 8.250 nan 0.000 0.452 231 A N 0.821 123.698 122.820 0.094 0.000 1.873 231 A HA -0.046 4.266 4.320 -0.012 0.000 0.215 231 A C 2.268 179.891 177.584 0.066 0.000 1.186 231 A CA 1.830 53.905 52.037 0.064 0.000 0.616 231 A CB -0.445 18.590 19.000 0.060 0.000 0.823 231 A HN 0.293 nan 8.150 nan 0.000 0.442 232 A N -1.015 121.874 122.820 0.116 0.000 2.119 232 A HA 0.185 4.498 4.320 -0.012 0.000 0.216 232 A C 1.975 179.602 177.584 0.072 0.000 1.152 232 A CA 1.096 53.205 52.037 0.120 0.000 0.708 232 A CB -0.490 18.618 19.000 0.180 0.000 0.805 232 A HN 0.537 nan 8.150 nan 0.000 0.460 233 L N -0.691 120.540 121.223 0.013 0.000 2.265 233 L HA -0.116 4.217 4.340 -0.012 0.000 0.215 233 L C 2.058 178.839 176.870 -0.149 0.000 1.117 233 L CA 1.683 56.392 54.840 -0.219 0.000 0.782 233 L CB -0.202 41.657 42.059 -0.333 0.000 0.914 233 L HN 0.198 nan 8.230 nan 0.000 0.441 234 K N -0.131 120.226 120.400 -0.072 0.000 2.063 234 K HA -0.082 4.231 4.320 -0.012 0.000 0.208 234 K C 1.692 178.266 176.600 -0.042 0.000 1.048 234 K CA 1.440 57.694 56.287 -0.055 0.000 0.928 234 K CB -0.124 32.360 32.500 -0.026 0.000 0.713 234 K HN 0.278 nan 8.250 nan 0.000 0.442 235 R N 0.240 120.728 120.500 -0.020 0.000 2.356 235 R HA 0.109 4.442 4.340 -0.012 0.000 0.234 235 R C -0.266 176.028 176.300 -0.010 0.000 0.929 235 R CA 0.274 56.373 56.100 -0.003 0.000 1.084 235 R CB 0.353 30.667 30.300 0.023 0.000 1.105 235 R HN -0.023 nan 8.270 nan 0.000 0.515 236 T N 1.329 115.854 114.554 -0.048 0.000 2.821 236 T HA 0.055 4.398 4.350 -0.012 0.000 0.307 236 T C 0.052 174.702 174.700 -0.082 0.000 1.034 236 T CA -0.182 61.872 62.100 -0.076 0.000 0.953 236 T CB 1.708 70.493 68.868 -0.139 0.000 0.968 236 T HN 0.002 nan 8.240 nan 0.000 0.462 237 T N 2.296 116.782 114.554 -0.112 0.000 2.923 237 T HA -0.061 4.282 4.350 -0.012 0.000 0.309 237 T C 1.781 176.405 174.700 -0.127 0.000 1.059 237 T CA 0.615 62.634 62.100 -0.134 0.000 1.133 237 T CB 0.226 68.987 68.868 -0.177 0.000 1.053 237 T HN 0.733 nan 8.240 nan 0.000 0.530 238 S N 2.718 118.380 115.700 -0.063 0.000 2.442 238 S HA -0.107 4.356 4.470 -0.012 0.000 0.236 238 S C 1.421 175.974 174.600 -0.079 0.000 1.007 238 S CA 1.293 59.501 58.200 0.012 0.000 0.965 238 S CB -0.284 62.885 63.200 -0.050 0.000 0.773 238 S HN 0.814 nan 8.310 nan 0.000 0.504 239 D N 0.743 121.001 120.400 -0.237 0.000 2.182 239 D HA -0.103 4.530 4.640 -0.012 0.000 0.201 239 D C 1.401 177.378 176.300 -0.537 0.000 0.986 239 D CA 1.123 54.925 54.000 -0.331 0.000 0.847 239 D CB -0.598 40.090 40.800 -0.186 0.000 0.942 239 D HN 0.609 nan 8.370 nan 0.000 0.467 240 Y N -0.094 119.584 120.300 -1.036 0.000 2.241 240 Y HA -0.276 4.266 4.550 -0.013 0.000 0.286 240 Y C 1.599 177.053 175.900 -0.744 0.000 1.166 240 Y CA 1.525 59.028 58.100 -0.995 0.000 1.203 240 Y CB -0.343 37.475 38.460 -1.070 0.000 0.977 240 Y HN -0.037 nan 8.280 nan 0.000 0.529 241 F N -1.817 117.895 119.950 -0.396 0.000 2.317 241 F HA -0.025 4.498 4.527 -0.007 0.000 0.290 241 F C 2.085 177.618 175.800 -0.445 0.000 1.075 241 F CA 0.626 58.393 58.000 -0.388 0.000 1.380 241 F CB -0.886 37.947 39.000 -0.278 0.000 1.093 241 F HN 0.039 nan 8.300 nan 0.000 0.524 242 L N 0.273 121.312 121.223 -0.307 0.000 2.089 242 L HA -0.232 4.101 4.340 -0.012 0.000 0.213 242 L C 2.181 178.785 176.870 -0.443 0.000 1.079 242 L CA 1.473 56.034 54.840 -0.465 0.000 0.758 242 L CB -0.785 40.993 42.059 -0.469 0.000 0.891 242 L HN 0.165 nan 8.230 nan 0.000 0.433 243 L N -0.402 120.572 121.223 -0.415 0.000 1.970 243 L HA -0.249 4.084 4.340 -0.012 0.000 0.212 243 L C 2.588 179.209 176.870 -0.415 0.000 1.071 243 L CA 1.945 56.530 54.840 -0.425 0.000 0.751 243 L CB -1.153 40.634 42.059 -0.454 0.000 0.889 243 L HN 0.435 nan 8.230 nan 0.000 0.432 244 Q N -0.543 118.996 119.800 -0.436 0.000 2.077 244 Q HA -0.205 4.128 4.340 -0.012 0.000 0.206 244 Q C 2.278 178.144 176.000 -0.223 0.000 0.989 244 Q CA 2.113 57.731 55.803 -0.309 0.000 0.853 244 Q CB -1.149 27.425 28.738 -0.274 0.000 0.907 244 Q HN 0.503 nan 8.270 nan 0.000 0.418 245 V N 1.415 121.179 119.914 -0.249 0.000 2.252 245 V HA -0.281 3.832 4.120 -0.012 0.000 0.249 245 V C 2.503 178.477 176.094 -0.199 0.000 1.056 245 V CA 1.884 64.057 62.300 -0.212 0.000 1.022 245 V CB -0.720 30.904 31.823 -0.331 0.000 0.641 245 V HN 0.239 nan 8.190 nan 0.000 0.445 246 L N -1.190 119.820 121.223 -0.355 0.000 2.109 246 L HA -0.107 4.226 4.340 -0.012 0.000 0.207 246 L C 2.373 179.087 176.870 -0.260 0.000 1.086 246 L CA 1.150 55.696 54.840 -0.490 0.000 0.760 246 L CB -0.385 41.042 42.059 -1.053 0.000 0.910 246 L HN 0.281 nan 8.230 nan 0.000 0.437 247 L N -0.354 120.753 121.223 -0.193 0.000 2.083 247 L HA -0.257 4.076 4.340 -0.012 0.000 0.209 247 L C 2.635 179.508 176.870 0.004 0.000 1.083 247 L CA 1.228 56.038 54.840 -0.049 0.000 0.752 247 L CB -0.296 41.723 42.059 -0.067 0.000 0.899 247 L HN 0.205 nan 8.230 nan 0.000 0.433 248 K N 0.139 120.529 120.400 -0.017 0.000 2.001 248 K HA -0.227 4.085 4.320 -0.012 0.000 0.208 248 K C 1.934 178.571 176.600 0.061 0.000 1.048 248 K CA 1.529 57.823 56.287 0.012 0.000 0.932 248 K CB -0.469 32.027 32.500 -0.007 0.000 0.715 248 K HN 0.133 nan 8.250 nan 0.000 0.437 249 F N 1.033 120.938 119.950 -0.075 0.000 2.346 249 F HA -0.214 4.305 4.527 -0.013 0.000 0.301 249 F C 2.092 177.877 175.800 -0.025 0.000 1.070 249 F CA 1.320 59.288 58.000 -0.055 0.000 1.407 249 F CB 0.132 39.079 39.000 -0.088 0.000 1.072 249 F HN 0.017 nan 8.300 nan 0.000 0.543 250 R N -0.854 119.796 120.500 0.251 0.000 2.128 250 R HA -0.022 4.311 4.340 -0.012 0.000 0.211 250 R C 1.940 178.300 176.300 0.100 0.000 1.067 250 R CA 1.434 57.672 56.100 0.231 0.000 1.010 250 R CB -0.467 29.971 30.300 0.230 0.000 0.922 250 R HN 0.146 nan 8.270 nan 0.000 0.457 251 T N 1.414 116.003 114.554 0.059 0.000 2.701 251 T HA -0.070 4.273 4.350 -0.012 0.000 0.263 251 T C 0.062 174.754 174.700 -0.014 0.000 1.040 251 T CA 1.428 63.543 62.100 0.026 0.000 1.147 251 T CB -0.173 68.704 68.868 0.015 0.000 0.865 251 T HN 0.347 nan 8.240 nan 0.000 0.426 252 D N 1.884 122.252 120.400 -0.054 0.000 2.563 252 D HA 0.294 4.927 4.640 -0.012 0.000 0.222 252 D C 0.757 176.924 176.300 -0.221 0.000 1.145 252 D CA 0.015 53.949 54.000 -0.110 0.000 1.001 252 D CB 0.754 41.486 40.800 -0.114 0.000 1.049 252 D HN 0.161 nan 8.370 nan 0.000 0.515 253 K N -0.559 119.742 120.400 -0.166 0.000 1.124 253 K HA -0.049 4.264 4.320 -0.012 0.000 0.079 253 K C 0.992 177.555 176.600 -0.062 0.000 2.329 253 K CA 0.630 56.795 56.287 -0.203 0.000 0.947 253 K CB -0.620 31.565 32.500 -0.524 0.000 2.577 253 K HN 0.436 nan 8.250 nan 0.000 0.312 254 G N 2.512 111.311 108.800 -0.002 0.000 2.203 254 G HA2 -0.357 3.596 3.960 -0.012 0.000 0.263 254 G HA3 -0.357 3.596 3.960 -0.012 0.000 0.263 254 G C -0.136 174.827 174.900 0.105 0.000 1.012 254 G CA 1.567 46.703 45.100 0.059 0.000 0.749 254 G HN 0.540 nan 8.290 nan 0.000 0.512 255 R N -1.776 118.818 120.500 0.157 0.000 2.733 255 R HA 0.676 5.009 4.340 -0.012 0.000 0.272 255 R C -1.591 174.949 176.300 0.400 0.000 1.029 255 R CA -1.126 55.108 56.100 0.223 0.000 0.888 255 R CB 0.712 31.121 30.300 0.182 0.000 1.251 255 R HN -0.023 nan 8.270 nan 0.000 0.464 256 D N 0.890 121.484 120.400 0.323 0.000 2.277 256 D HA 0.321 4.954 4.640 -0.012 0.000 0.250 256 D C -2.336 173.988 176.300 0.041 0.000 1.032 256 D CA -1.796 52.353 54.000 0.249 0.000 0.947 256 D CB 0.922 41.917 40.800 0.324 0.000 1.159 256 D HN 0.265 nan 8.370 nan 0.000 0.460 257 P HA -0.061 nan 4.420 nan 0.000 0.257 257 P C -0.293 176.881 177.300 -0.210 0.000 1.162 257 P CA 0.525 63.190 63.100 -0.726 0.000 0.762 257 P CB 0.349 31.106 31.700 -1.572 0.000 0.753 258 S N 2.165 117.930 115.700 0.107 0.000 2.693 258 S HA 0.365 4.828 4.470 -0.012 0.000 0.276 258 S C 1.472 176.357 174.600 0.474 0.000 1.192 258 S CA 0.139 58.481 58.200 0.237 0.000 0.994 258 S CB 0.733 64.056 63.200 0.205 0.000 1.012 258 S HN 0.431 nan 8.310 nan 0.000 0.550 259 S N 0.999 116.927 115.700 0.380 0.000 2.398 259 S HA -0.027 4.436 4.470 -0.012 0.000 0.220 259 S C 0.897 175.628 174.600 0.219 0.000 1.046 259 S CA 0.754 59.159 58.200 0.341 0.000 0.953 259 S CB -0.743 62.568 63.200 0.184 0.000 0.856 259 S HN 0.861 nan 8.310 nan 0.000 0.506 260 D N 2.256 122.756 120.400 0.167 0.000 2.813 260 D HA 0.025 4.658 4.640 -0.012 0.000 0.248 260 D C 0.764 177.160 176.300 0.160 0.000 1.254 260 D CA 0.830 54.910 54.000 0.134 0.000 0.921 260 D CB -0.582 40.275 40.800 0.096 0.000 1.118 260 D HN 0.530 nan 8.370 nan 0.000 0.450 261 T N -3.295 111.394 114.554 0.226 0.000 4.048 261 T HA -0.056 4.287 4.350 -0.012 0.000 0.321 261 T C 0.702 175.580 174.700 0.296 0.000 0.890 261 T CA -0.571 61.661 62.100 0.220 0.000 0.950 261 T CB -1.127 67.868 68.868 0.212 0.000 1.150 261 T HN 0.053 nan 8.240 nan 0.000 0.557 262 Y N 2.976 123.355 120.300 0.133 0.000 2.014 262 Y HA -0.173 4.369 4.550 -0.013 0.000 0.272 262 Y C 2.037 177.972 175.900 0.059 0.000 1.164 262 Y CA 2.352 60.467 58.100 0.024 0.000 1.114 262 Y CB -0.284 38.028 38.460 -0.246 0.000 0.961 262 Y HN 0.305 nan 8.280 nan 0.000 0.489 263 E N 0.364 120.454 120.200 -0.182 0.000 2.065 263 E HA -0.323 4.020 4.350 -0.012 0.000 0.201 263 E C 2.217 178.752 176.600 -0.108 0.000 1.016 263 E CA 1.796 58.042 56.400 -0.257 0.000 0.818 263 E CB -0.619 29.015 29.700 -0.110 0.000 0.749 263 E HN 0.779 nan 8.360 nan 0.000 0.453 264 E N 0.658 120.867 120.200 0.014 0.000 2.049 264 E HA -0.241 4.102 4.350 -0.012 0.000 0.198 264 E C 1.600 178.276 176.600 0.128 0.000 1.007 264 E CA 1.764 58.203 56.400 0.064 0.000 0.809 264 E CB 0.017 29.773 29.700 0.093 0.000 0.749 264 E HN 0.096 nan 8.360 nan 0.000 0.450 265 D N -0.207 120.340 120.400 0.244 0.000 2.149 265 D HA -0.063 4.570 4.640 -0.012 0.000 0.201 265 D C 2.216 178.719 176.300 0.339 0.000 0.972 265 D CA 1.189 55.435 54.000 0.410 0.000 0.835 265 D CB -0.217 40.882 40.800 0.500 0.000 0.966 265 D HN 0.141 nan 8.370 nan 0.000 0.476 266 S N 1.376 117.207 115.700 0.219 0.000 2.374 266 S HA -0.187 4.276 4.470 -0.012 0.000 0.227 266 S C 1.728 176.333 174.600 0.008 0.000 1.037 266 S CA 1.079 59.304 58.200 0.042 0.000 1.024 266 S CB -0.249 62.752 63.200 -0.333 0.000 0.861 266 S HN 0.387 nan 8.310 nan 0.000 0.456 267 E N 1.309 121.508 120.200 -0.001 0.000 2.047 267 E HA -0.066 4.277 4.350 -0.012 0.000 0.191 267 E C 2.139 178.774 176.600 0.058 0.000 0.987 267 E CA 0.516 56.916 56.400 0.001 0.000 0.799 267 E CB -0.723 28.970 29.700 -0.012 0.000 0.752 267 E HN 0.358 nan 8.360 nan 0.000 0.449 268 L N 1.478 122.767 121.223 0.110 0.000 2.013 268 L HA -0.160 4.173 4.340 -0.012 0.000 0.212 268 L C 2.332 179.315 176.870 0.190 0.000 1.073 268 L CA 1.454 56.375 54.840 0.135 0.000 0.753 268 L CB -0.947 41.213 42.059 0.169 0.000 0.890 268 L HN 0.078 nan 8.230 nan 0.000 0.432 269 L N -1.507 119.866 121.223 0.250 0.000 1.989 269 L HA -0.281 4.052 4.340 -0.012 0.000 0.211 269 L C 2.561 179.584 176.870 0.255 0.000 1.071 269 L CA 1.498 56.497 54.840 0.265 0.000 0.749 269 L CB -0.571 41.640 42.059 0.254 0.000 0.890 269 L HN 0.267 nan 8.230 nan 0.000 0.431 270 L N -0.694 120.616 121.223 0.145 0.000 2.013 270 L HA -0.293 4.040 4.340 -0.012 0.000 0.212 270 L C 2.659 179.587 176.870 0.097 0.000 1.073 270 L CA 1.391 56.293 54.840 0.103 0.000 0.753 270 L CB -0.516 41.541 42.059 -0.004 0.000 0.890 270 L HN 0.330 nan 8.230 nan 0.000 0.432 271 Q N 0.866 120.708 119.800 0.071 0.000 1.927 271 Q HA -0.246 4.087 4.340 -0.012 0.000 0.210 271 Q C 2.059 178.090 176.000 0.052 0.000 1.001 271 Q CA 2.242 58.074 55.803 0.048 0.000 0.862 271 Q CB -0.590 28.170 28.738 0.036 0.000 0.934 271 Q HN 0.439 nan 8.270 nan 0.000 0.420 272 I N 0.479 121.088 120.570 0.064 0.000 2.181 272 I HA -0.418 3.745 4.170 -0.012 0.000 0.247 272 I C 2.693 178.826 176.117 0.027 0.000 1.081 272 I CA 1.874 63.201 61.300 0.046 0.000 1.340 272 I CB -0.653 37.387 38.000 0.065 0.000 1.036 272 I HN 0.368 nan 8.210 nan 0.000 0.417 273 R N 1.659 122.188 120.500 0.048 0.000 2.168 273 R HA -0.303 4.030 4.340 -0.012 0.000 0.242 273 R C 2.004 178.301 176.300 -0.005 0.000 1.123 273 R CA 2.969 59.074 56.100 0.007 0.000 0.928 273 R CB -0.609 29.746 30.300 0.091 0.000 0.873 273 R HN 0.458 nan 8.270 nan 0.000 0.434 274 N N 0.208 118.916 118.700 0.013 0.000 2.069 274 N HA -0.181 4.552 4.740 -0.012 0.000 0.191 274 N C 1.323 176.831 175.510 -0.003 0.000 1.031 274 N CA 2.082 55.132 53.050 -0.001 0.000 0.852 274 N CB -0.292 38.197 38.487 0.005 0.000 1.018 274 N HN 0.455 nan 8.380 nan 0.000 0.423 275 D N -0.017 120.384 120.400 0.003 0.000 2.149 275 D HA -0.120 4.513 4.640 -0.012 0.000 0.198 275 D C 1.729 178.033 176.300 0.008 0.000 0.990 275 D CA 0.868 54.871 54.000 0.004 0.000 0.839 275 D CB -0.132 40.670 40.800 0.004 0.000 0.948 275 D HN 0.128 nan 8.370 nan 0.000 0.460 276 V N 0.352 120.269 119.914 0.006 0.000 2.535 276 V HA -0.087 4.026 4.120 -0.012 0.000 0.246 276 V C 2.286 178.402 176.094 0.037 0.000 1.045 276 V CA 0.780 63.092 62.300 0.019 0.000 1.058 276 V CB -0.563 31.262 31.823 0.004 0.000 0.689 276 V HN 0.192 nan 8.190 nan 0.000 0.461 277 L N 0.208 121.433 121.223 0.003 0.000 2.012 277 L HA -0.215 4.117 4.340 -0.012 0.000 0.210 277 L C 2.222 179.088 176.870 -0.005 0.000 1.073 277 L CA 2.043 56.867 54.840 -0.027 0.000 0.748 277 L CB -0.962 41.049 42.059 -0.080 0.000 0.891 277 L HN 0.284 nan 8.230 nan 0.000 0.431 278 D N 0.204 120.604 120.400 -0.001 0.000 2.126 278 D HA -0.203 4.430 4.640 -0.012 0.000 0.190 278 D C 2.114 178.432 176.300 0.030 0.000 1.001 278 D CA 2.019 56.024 54.000 0.008 0.000 0.841 278 D CB -0.049 40.754 40.800 0.006 0.000 0.949 278 D HN 0.321 nan 8.370 nan 0.000 0.446 279 S N -0.889 114.836 115.700 0.042 0.000 2.603 279 S HA 0.063 4.526 4.470 -0.012 0.000 0.229 279 S C 1.482 176.135 174.600 0.089 0.000 0.972 279 S CA 0.344 58.576 58.200 0.054 0.000 0.935 279 S CB 0.173 63.399 63.200 0.044 0.000 0.769 279 S HN 0.240 nan 8.310 nan 0.000 0.536 280 L N -0.307 120.990 121.223 0.124 0.000 3.128 280 L HA 0.409 4.741 4.340 -0.012 0.000 0.277 280 L C 1.048 178.020 176.870 0.171 0.000 1.171 280 L CA 0.232 55.190 54.840 0.196 0.000 1.008 280 L CB 0.802 43.081 42.059 0.366 0.000 1.442 280 L HN 0.421 nan 8.230 nan 0.000 0.584 281 G N 1.697 110.551 108.800 0.089 0.000 2.455 281 G HA2 -0.115 3.838 3.960 -0.012 0.000 0.169 281 G HA3 -0.115 3.838 3.960 -0.012 0.000 0.169 281 G C -0.519 174.366 174.900 -0.025 0.000 1.074 281 G CA -0.643 44.479 45.100 0.037 0.000 0.796 281 G HN 0.005 nan 8.290 nan 0.000 0.489 282 I N 1.307 121.829 120.570 -0.080 0.000 2.474 282 I HA 0.477 4.640 4.170 -0.012 0.000 0.294 282 I C 1.045 177.063 176.117 -0.165 0.000 1.005 282 I CA -1.194 59.990 61.300 -0.194 0.000 1.113 282 I CB 1.565 39.328 38.000 -0.395 0.000 1.289 282 I HN 0.502 nan 8.210 nan 0.000 0.436 283 S N 5.797 121.398 115.700 -0.165 0.000 2.443 283 S HA 0.221 4.683 4.470 -0.012 0.000 0.284 283 S C -1.906 172.615 174.600 -0.132 0.000 1.206 283 S CA -0.895 57.232 58.200 -0.123 0.000 1.074 283 S CB 0.196 63.332 63.200 -0.106 0.000 0.963 283 S HN 0.420 nan 8.310 nan 0.000 0.501 284 P HA -0.153 nan 4.420 nan 0.000 0.240 284 P C 0.590 177.854 177.300 -0.060 0.000 1.179 284 P CA 1.342 64.397 63.100 -0.074 0.000 0.762 284 P CB -0.161 31.514 31.700 -0.042 0.000 0.849 285 D N -2.548 117.804 120.400 -0.079 0.000 2.479 285 D HA 0.006 4.639 4.640 -0.012 0.000 0.216 285 D C 1.552 177.797 176.300 -0.090 0.000 1.110 285 D CA -0.048 53.916 54.000 -0.061 0.000 0.841 285 D CB -0.643 40.130 40.800 -0.044 0.000 1.040 285 D HN 0.170 nan 8.370 nan 0.000 0.505 286 L N 0.033 121.162 121.223 -0.156 0.000 2.191 286 L HA -0.021 4.312 4.340 -0.012 0.000 0.212 286 L C 0.701 177.443 176.870 -0.213 0.000 1.103 286 L CA 0.622 55.336 54.840 -0.210 0.000 0.769 286 L CB -0.079 41.787 42.059 -0.322 0.000 0.908 286 L HN 0.117 nan 8.230 nan 0.000 0.438 287 L N 1.312 122.413 121.223 -0.203 0.000 2.276 287 L HA 0.501 4.834 4.340 -0.012 0.000 0.286 287 L C -2.308 174.558 176.870 -0.007 0.000 1.024 287 L CA -2.669 52.092 54.840 -0.131 0.000 0.826 287 L CB 0.432 42.365 42.059 -0.210 0.000 1.211 287 L HN -0.276 nan 8.230 nan 0.000 0.422 288 P HA -0.112 nan 4.420 nan 0.000 0.268 288 P C 0.173 177.604 177.300 0.218 0.000 1.171 288 P CA 0.555 63.725 63.100 0.118 0.000 0.761 288 P CB 0.490 32.282 31.700 0.154 0.000 0.786 289 E N 0.913 121.175 120.200 0.103 0.000 2.489 289 E HA -0.112 4.231 4.350 -0.012 0.000 0.193 289 E C 0.459 176.983 176.600 -0.127 0.000 1.057 289 E CA 0.532 56.960 56.400 0.046 0.000 0.866 289 E CB 0.025 29.721 29.700 -0.005 0.000 0.916 289 E HN 0.514 nan 8.360 nan 0.000 0.500 290 D N -1.224 119.126 120.400 -0.083 0.000 2.392 290 D HA -0.086 4.547 4.640 -0.012 0.000 0.206 290 D C 1.629 177.707 176.300 -0.369 0.000 1.046 290 D CA -0.103 53.778 54.000 -0.198 0.000 0.865 290 D CB -0.522 40.251 40.800 -0.046 0.000 0.969 290 D HN 0.270 nan 8.370 nan 0.000 0.509 291 F N 2.477 122.358 119.950 -0.115 0.000 2.106 291 F HA -0.331 4.187 4.527 -0.015 0.000 0.299 291 F C 2.080 177.766 175.800 -0.189 0.000 1.082 291 F CA 1.396 59.335 58.000 -0.101 0.000 1.244 291 F CB -1.473 37.503 39.000 -0.040 0.000 0.997 291 F HN -0.003 nan 8.300 nan 0.000 0.486 292 V N -0.222 119.045 119.914 -1.078 0.000 2.511 292 V HA -0.373 3.740 4.120 -0.012 0.000 0.257 292 V C 2.368 178.423 176.094 -0.066 0.000 1.088 292 V CA 2.267 64.271 62.300 -0.494 0.000 1.098 292 V CB -1.444 30.043 31.823 -0.561 0.000 0.674 292 V HN 0.498 nan 8.190 nan 0.000 0.470 293 R N 0.643 120.908 120.500 -0.391 0.000 2.066 293 R HA -0.017 4.316 4.340 -0.012 0.000 0.232 293 R C 1.017 177.230 176.300 -0.144 0.000 1.131 293 R CA 1.749 57.629 56.100 -0.366 0.000 0.955 293 R CB -0.329 29.585 30.300 -0.644 0.000 0.851 293 R HN 0.796 nan 8.270 nan 0.000 0.432 294 Y N -0.896 119.511 120.300 0.179 0.000 2.635 294 Y HA 0.385 4.926 4.550 -0.014 0.000 0.373 294 Y C 0.043 176.224 175.900 0.467 0.000 1.000 294 Y CA -1.712 56.518 58.100 0.217 0.000 1.219 294 Y CB 0.130 38.553 38.460 -0.063 0.000 1.294 294 Y HN 0.111 nan 8.280 nan 0.000 0.612 295 C N -2.223 117.448 119.300 0.618 0.000 3.573 295 C HA 0.544 4.997 4.460 -0.012 0.000 0.319 295 C C -0.988 174.242 174.990 0.400 0.000 2.699 295 C CA -0.823 58.525 59.018 0.551 0.000 1.507 295 C CB -1.866 26.119 27.740 0.408 0.000 2.945 295 C HN 0.398 nan 8.230 nan 0.000 0.438 296 F N 2.095 122.198 119.950 0.255 0.000 2.443 296 F HA 0.731 5.250 4.527 -0.013 0.000 0.335 296 F C 1.213 177.115 175.800 0.170 0.000 1.104 296 F CA 1.485 59.592 58.000 0.178 0.000 1.013 296 F CB 1.760 40.830 39.000 0.116 0.000 1.136 296 F HN 0.614 nan 8.300 nan 0.000 0.470 297 S N 2.032 117.868 115.700 0.227 0.000 3.521 297 S HA -0.226 4.236 4.470 -0.012 0.000 0.631 297 S C -0.815 173.857 174.600 0.120 0.000 2.557 297 S CA 0.522 58.821 58.200 0.165 0.000 3.244 297 S CB -0.856 62.452 63.200 0.180 0.000 0.300 297 S HN 0.735 nan 8.310 nan 0.000 1.439 298 E N 0.455 120.700 120.200 0.075 0.000 2.263 298 E HA 0.429 4.772 4.350 -0.012 0.000 0.268 298 E C -0.888 175.719 176.600 0.012 0.000 0.884 298 E CA -0.562 55.856 56.400 0.029 0.000 0.766 298 E CB 1.356 31.049 29.700 -0.011 0.000 1.196 298 E HN 0.418 nan 8.360 nan 0.000 0.416 299 M N 2.563 122.142 119.600 -0.035 0.000 2.105 299 M HA 0.212 4.685 4.480 -0.012 0.000 0.350 299 M C 1.110 177.372 176.300 -0.063 0.000 1.308 299 M CA 0.015 55.246 55.300 -0.115 0.000 1.108 299 M CB 0.872 33.254 32.600 -0.363 0.000 1.622 299 M HN 0.837 nan 8.290 nan 0.000 0.468 300 A N 6.555 129.355 122.820 -0.032 0.000 1.915 300 A HA -0.137 4.176 4.320 -0.012 0.000 0.220 300 A C -0.612 176.966 177.584 -0.011 0.000 1.198 300 A CA 1.839 53.875 52.037 -0.001 0.000 0.647 300 A CB -1.837 17.172 19.000 0.015 0.000 0.825 300 A HN 0.620 nan 8.150 nan 0.000 0.456 301 P HA -0.042 nan 4.420 nan 0.000 0.221 301 P C 1.500 178.808 177.300 0.014 0.000 1.150 301 P CA 0.965 64.056 63.100 -0.016 0.000 0.800 301 P CB -0.081 31.611 31.700 -0.013 0.000 0.787 302 V N -0.648 119.286 119.914 0.032 0.000 2.358 302 V HA -0.257 3.856 4.120 -0.012 0.000 0.246 302 V C 2.485 178.615 176.094 0.060 0.000 1.047 302 V CA 1.826 64.206 62.300 0.134 0.000 1.035 302 V CB -1.496 30.428 31.823 0.168 0.000 0.658 302 V HN 0.201 nan 8.190 nan 0.000 0.452 303 C N 0.511 119.828 119.300 0.027 0.000 2.398 303 C HA -0.209 4.244 4.460 -0.012 0.000 0.276 303 C C 3.117 178.103 174.990 -0.006 0.000 1.222 303 C CA 1.028 60.054 59.018 0.013 0.000 1.746 303 C CB -1.464 26.293 27.740 0.028 0.000 2.039 303 C HN 0.639 nan 8.230 nan 0.000 0.470 304 A N 0.193 123.002 122.820 -0.019 0.000 1.865 304 A HA -0.128 4.184 4.320 -0.012 0.000 0.217 304 A C 2.325 179.851 177.584 -0.096 0.000 1.191 304 A CA 2.418 54.422 52.037 -0.054 0.000 0.623 304 A CB -0.911 18.049 19.000 -0.067 0.000 0.826 304 A HN 0.366 nan 8.150 nan 0.000 0.444 305 V N -0.423 119.407 119.914 -0.139 0.000 2.261 305 V HA -0.239 3.873 4.120 -0.012 0.000 0.246 305 V C 2.586 178.561 176.094 -0.198 0.000 1.047 305 V CA 2.135 64.279 62.300 -0.259 0.000 1.015 305 V CB -0.815 30.656 31.823 -0.585 0.000 0.642 305 V HN 0.374 nan 8.190 nan 0.000 0.446 306 V N 0.762 120.611 119.914 -0.107 0.000 2.427 306 V HA -0.123 3.990 4.120 -0.012 0.000 0.248 306 V C 2.574 178.637 176.094 -0.051 0.000 1.051 306 V CA 1.989 64.297 62.300 0.013 0.000 1.048 306 V CB -1.284 30.601 31.823 0.103 0.000 0.666 306 V HN 0.622 nan 8.190 nan 0.000 0.456 307 G N 0.040 108.801 108.800 -0.065 0.000 2.422 307 G HA2 -0.087 3.866 3.960 -0.012 0.000 0.218 307 G HA3 -0.087 3.866 3.960 -0.012 0.000 0.218 307 G C 1.602 176.438 174.900 -0.106 0.000 1.140 307 G CA 0.841 45.892 45.100 -0.081 0.000 0.775 307 G HN 0.559 nan 8.290 nan 0.000 0.545 308 G N 1.446 110.180 108.800 -0.111 0.000 2.459 308 G HA2 -0.194 3.759 3.960 -0.012 0.000 0.217 308 G HA3 -0.194 3.759 3.960 -0.012 0.000 0.217 308 G C 1.668 176.473 174.900 -0.159 0.000 1.183 308 G CA 1.007 46.033 45.100 -0.123 0.000 0.776 308 G HN 0.285 nan 8.290 nan 0.000 0.552 309 I N 0.487 120.936 120.570 -0.202 0.000 2.142 309 I HA -0.098 4.065 4.170 -0.012 0.000 0.240 309 I C 2.694 178.657 176.117 -0.255 0.000 1.078 309 I CA 0.833 61.965 61.300 -0.278 0.000 1.343 309 I CB -1.253 36.448 38.000 -0.498 0.000 1.046 309 I HN 0.123 nan 8.210 nan 0.000 0.405 310 L N 1.660 122.751 121.223 -0.220 0.000 1.989 310 L HA -0.152 4.181 4.340 -0.012 0.000 0.211 310 L C 2.663 179.316 176.870 -0.361 0.000 1.071 310 L CA 2.330 57.008 54.840 -0.270 0.000 0.749 310 L CB -1.310 40.611 42.059 -0.231 0.000 0.890 310 L HN 0.241 nan 8.230 nan 0.000 0.431 311 A N -1.193 121.459 122.820 -0.280 0.000 1.927 311 A HA -0.336 3.977 4.320 -0.012 0.000 0.220 311 A C 2.280 179.690 177.584 -0.289 0.000 1.185 311 A CA 2.158 54.030 52.037 -0.275 0.000 0.639 311 A CB -0.737 18.161 19.000 -0.169 0.000 0.820 311 A HN 0.598 nan 8.150 nan 0.000 0.451 312 Q N -0.649 119.006 119.800 -0.242 0.000 2.123 312 Q HA -0.114 4.219 4.340 -0.012 0.000 0.199 312 Q C 1.912 177.731 176.000 -0.301 0.000 0.966 312 Q CA 1.614 57.285 55.803 -0.219 0.000 0.845 312 Q CB -0.214 28.437 28.738 -0.144 0.000 0.907 312 Q HN 0.621 nan 8.270 nan 0.000 0.439 313 E N 0.151 120.141 120.200 -0.350 0.000 2.085 313 E HA -0.179 4.164 4.350 -0.012 0.000 0.194 313 E C 2.041 178.387 176.600 -0.423 0.000 0.994 313 E CA 1.183 57.357 56.400 -0.378 0.000 0.801 313 E CB -0.337 29.182 29.700 -0.303 0.000 0.743 313 E HN 0.476 nan 8.360 nan 0.000 0.453 314 I N 0.324 120.504 120.570 -0.651 0.000 2.179 314 I HA -0.237 3.925 4.170 -0.012 0.000 0.242 314 I C 2.415 178.313 176.117 -0.366 0.000 1.088 314 I CA 0.644 61.536 61.300 -0.679 0.000 1.357 314 I CB -0.280 37.238 38.000 -0.804 0.000 1.051 314 I HN -0.065 nan 8.210 nan 0.000 0.409 315 V N 0.939 120.634 119.914 -0.365 0.000 2.287 315 V HA -0.357 3.756 4.120 -0.012 0.000 0.248 315 V C 2.547 178.408 176.094 -0.389 0.000 1.053 315 V CA 2.008 64.072 62.300 -0.393 0.000 1.027 315 V CB -0.684 30.857 31.823 -0.472 0.000 0.646 315 V HN 0.402 nan 8.190 nan 0.000 0.447 316 K N -0.206 119.990 120.400 -0.340 0.000 2.032 316 K HA -0.218 4.095 4.320 -0.012 0.000 0.209 316 K C 2.265 178.768 176.600 -0.162 0.000 1.048 316 K CA 1.639 57.763 56.287 -0.272 0.000 0.927 316 K CB -0.397 31.933 32.500 -0.284 0.000 0.712 316 K HN 0.449 nan 8.250 nan 0.000 0.441 317 A N 1.105 123.836 122.820 -0.149 0.000 1.917 317 A HA -0.175 4.138 4.320 -0.012 0.000 0.219 317 A C 2.081 179.698 177.584 0.055 0.000 1.182 317 A CA 1.562 53.578 52.037 -0.035 0.000 0.633 317 A CB -0.603 18.394 19.000 -0.004 0.000 0.819 317 A HN 0.311 nan 8.150 nan 0.000 0.448 318 L N -0.011 121.179 121.223 -0.055 0.000 2.179 318 L HA -0.070 4.263 4.340 -0.012 0.000 0.208 318 L C 2.620 179.440 176.870 -0.084 0.000 1.096 318 L CA 1.328 56.133 54.840 -0.057 0.000 0.779 318 L CB -0.270 41.725 42.059 -0.106 0.000 0.922 318 L HN 0.536 nan 8.230 nan 0.000 0.443 319 S N -1.572 114.037 115.700 -0.151 0.000 2.548 319 S HA -0.020 4.443 4.470 -0.012 0.000 0.215 319 S C 0.945 175.495 174.600 -0.084 0.000 0.976 319 S CA -0.285 57.813 58.200 -0.170 0.000 0.908 319 S CB 0.007 63.007 63.200 -0.333 0.000 0.781 319 S HN 0.440 nan 8.310 nan 0.000 0.519 320 Q N 0.113 119.904 119.800 -0.016 0.000 2.461 320 Q HA -0.189 4.144 4.340 -0.012 0.000 0.273 320 Q C -0.170 175.884 176.000 0.090 0.000 1.163 320 Q CA 0.609 56.444 55.803 0.052 0.000 0.929 320 Q CB -1.186 27.539 28.738 -0.022 0.000 1.334 320 Q HN 0.593 nan 8.270 nan 0.000 0.499 321 R N 1.318 121.839 120.500 0.034 0.000 2.437 321 R HA 0.326 4.659 4.340 -0.012 0.000 0.310 321 R C -1.054 175.262 176.300 0.026 0.000 0.955 321 R CA -0.346 55.789 56.100 0.058 0.000 0.851 321 R CB 0.978 31.274 30.300 -0.006 0.000 1.161 321 R HN 0.161 nan 8.270 nan 0.000 0.446 322 D N 2.012 122.482 120.400 0.116 0.000 10.664 322 D HA -0.097 4.536 4.640 -0.012 0.000 0.333 322 D C -2.755 173.304 176.300 -0.402 0.000 3.148 322 D CA -0.177 53.821 54.000 -0.003 0.000 2.717 322 D CB -0.239 40.537 40.800 -0.040 0.000 1.239 322 D HN 0.351 nan 8.370 nan 0.000 0.949 323 P HA 0.268 nan 4.420 nan 0.000 0.276 323 P C -2.557 174.435 177.300 -0.513 0.000 1.235 323 P CA -1.013 61.593 63.100 -0.824 0.000 0.772 323 P CB 0.311 31.899 31.700 -0.187 0.000 0.871 324 P HA 0.259 nan 4.420 nan 0.000 0.288 324 P C -0.525 176.729 177.300 -0.076 0.000 1.267 324 P CA -0.405 62.490 63.100 -0.342 0.000 0.815 324 P CB 0.397 31.902 31.700 -0.325 0.000 0.989 325 H N 0.746 119.815 119.070 -0.001 0.000 2.929 325 H HA 0.093 4.642 4.556 -0.011 0.000 0.317 325 H C 0.947 176.377 175.328 0.170 0.000 1.031 325 H CA -0.330 55.753 56.048 0.058 0.000 1.466 325 H CB 0.074 29.860 29.762 0.041 0.000 1.482 325 H HN 0.324 nan 8.280 nan 0.000 0.561 326 N N 3.667 122.500 118.700 0.222 0.000 2.427 326 N HA -0.127 4.606 4.740 -0.012 0.000 0.269 326 N C 0.715 176.327 175.510 0.169 0.000 1.235 326 N CA 0.145 53.240 53.050 0.076 0.000 0.934 326 N CB 0.167 38.562 38.487 -0.154 0.000 1.121 326 N HN 0.836 nan 8.380 nan 0.000 0.480 327 N N 3.132 121.949 118.700 0.196 0.000 1.507 327 N HA -0.340 4.393 4.740 -0.012 0.000 0.118 327 N C -0.407 174.973 175.510 -0.216 0.000 0.265 327 N CA 1.958 54.954 53.050 -0.089 0.000 1.299 327 N CB -1.099 37.267 38.487 -0.200 0.000 0.594 327 N HN 0.391 nan 8.380 nan 0.000 1.365 328 F N -0.723 119.350 119.950 0.204 0.000 2.480 328 F HA 0.582 5.103 4.527 -0.010 0.000 0.329 328 F C -0.084 175.737 175.800 0.035 0.000 1.091 328 F CA -1.088 56.971 58.000 0.099 0.000 0.972 328 F CB 1.419 40.444 39.000 0.041 0.000 1.150 328 F HN 0.046 nan 8.300 nan 0.000 0.467 329 F N 3.954 123.886 119.950 -0.031 0.000 2.467 329 F HA 0.648 5.169 4.527 -0.010 0.000 0.336 329 F C -1.741 173.954 175.800 -0.174 0.000 1.123 329 F CA -1.777 56.212 58.000 -0.019 0.000 0.964 329 F CB 0.725 39.761 39.000 0.061 0.000 1.136 329 F HN 0.232 nan 8.300 nan 0.000 0.447 330 F N 7.432 127.113 119.950 -0.448 0.000 2.449 330 F HA 0.402 4.924 4.527 -0.009 0.000 0.342 330 F C -0.943 174.544 175.800 -0.521 0.000 1.127 330 F CA -0.880 56.945 58.000 -0.292 0.000 0.975 330 F CB 1.388 40.371 39.000 -0.028 0.000 1.146 330 F HN 0.364 nan 8.300 nan 0.000 0.444 331 F N 3.777 123.542 119.950 -0.309 0.000 2.458 331 F HA 0.445 4.966 4.527 -0.009 0.000 0.336 331 F C -0.696 175.144 175.800 0.067 0.000 1.114 331 F CA -1.033 56.870 58.000 -0.162 0.000 0.987 331 F CB 1.005 39.993 39.000 -0.021 0.000 1.130 331 F HN 0.351 nan 8.300 nan 0.000 0.458 332 D N 3.811 123.824 120.400 -0.646 0.000 2.441 332 D HA 0.279 4.911 4.640 -0.012 0.000 0.231 332 D C 0.917 176.566 176.300 -1.085 0.000 1.073 332 D CA -0.261 53.342 54.000 -0.662 0.000 0.850 332 D CB 1.564 42.211 40.800 -0.255 0.000 1.062 332 D HN 0.782 nan 8.370 nan 0.000 0.524 333 G N 3.129 111.319 108.800 -1.016 0.000 2.679 333 G HA2 -0.137 3.815 3.960 -0.012 0.000 0.212 333 G HA3 -0.137 3.815 3.960 -0.012 0.000 0.212 333 G C 1.271 176.056 174.900 -0.191 0.000 1.137 333 G CA 0.317 45.031 45.100 -0.643 0.000 0.787 333 G HN 0.424 nan 8.290 nan 0.000 0.534 334 M N 0.049 119.476 119.600 -0.289 0.000 2.299 334 M HA 0.149 4.622 4.480 -0.012 0.000 0.264 334 M C 2.168 178.346 176.300 -0.202 0.000 1.095 334 M CA 0.928 56.066 55.300 -0.270 0.000 1.165 334 M CB -0.456 31.834 32.600 -0.516 0.000 1.349 334 M HN 0.037 nan 8.290 nan 0.000 0.446 335 K N -0.028 120.242 120.400 -0.217 0.000 2.365 335 K HA 0.134 4.447 4.320 -0.012 0.000 0.197 335 K C 0.915 177.471 176.600 -0.074 0.000 1.042 335 K CA 0.792 57.002 56.287 -0.128 0.000 0.987 335 K CB 0.065 32.500 32.500 -0.108 0.000 0.779 335 K HN 0.556 nan 8.250 nan 0.000 0.484 336 G N 2.813 111.546 108.800 -0.111 0.000 2.221 336 G HA2 -0.210 3.743 3.960 -0.012 0.000 0.265 336 G HA3 -0.210 3.743 3.960 -0.012 0.000 0.265 336 G C -0.250 174.723 174.900 0.122 0.000 1.041 336 G CA -0.070 45.060 45.100 0.051 0.000 0.807 336 G HN 0.225 nan 8.290 nan 0.000 0.502 337 N N 0.453 119.158 118.700 0.009 0.000 2.479 337 N HA 0.570 5.303 4.740 -0.012 0.000 0.285 337 N C 0.361 176.022 175.510 0.252 0.000 1.075 337 N CA 0.755 53.868 53.050 0.106 0.000 0.967 337 N CB 1.621 40.129 38.487 0.034 0.000 1.137 337 N HN 0.544 nan 8.380 nan 0.000 0.472 338 G N 1.729 110.733 108.800 0.341 0.000 2.730 338 G HA2 0.590 4.543 3.960 -0.012 0.000 0.291 338 G HA3 0.590 4.543 3.960 -0.012 0.000 0.291 338 G C -0.593 174.526 174.900 0.366 0.000 1.456 338 G CA -0.302 45.057 45.100 0.433 0.000 0.996 338 G HN 0.397 nan 8.290 nan 0.000 0.528 339 I N 1.353 122.041 120.570 0.196 0.000 2.562 339 I HA 0.463 4.626 4.170 -0.012 0.000 0.301 339 I C -0.177 176.162 176.117 0.369 0.000 1.003 339 I CA -1.090 60.368 61.300 0.263 0.000 1.127 339 I CB 2.504 40.643 38.000 0.232 0.000 1.304 339 I HN 0.146 nan 8.210 nan 0.000 0.446 340 V N 5.174 125.287 119.914 0.332 0.000 2.350 340 V HA 0.403 4.515 4.120 -0.012 0.000 0.285 340 V C -0.412 175.869 176.094 0.312 0.000 1.014 340 V CA -0.576 61.922 62.300 0.331 0.000 0.831 340 V CB 1.278 33.197 31.823 0.159 0.000 1.000 340 V HN 0.595 nan 8.190 nan 0.000 0.433 341 E N 2.278 122.735 120.200 0.429 0.000 2.183 341 E HA 0.324 4.667 4.350 -0.012 0.000 0.271 341 E C -0.894 175.944 176.600 0.398 0.000 0.919 341 E CA -0.378 56.263 56.400 0.401 0.000 0.781 341 E CB 2.317 32.319 29.700 0.502 0.000 1.140 341 E HN 0.628 nan 8.360 nan 0.000 0.402 342 C N 5.350 124.809 119.300 0.264 0.000 2.223 342 C HA 0.487 4.940 4.460 -0.012 0.000 0.324 342 C C -0.436 174.681 174.990 0.212 0.000 1.196 342 C CA -0.365 58.784 59.018 0.218 0.000 1.628 342 C CB -1.451 26.355 27.740 0.110 0.000 2.229 342 C HN 0.510 nan 8.230 nan 0.000 0.486 343 L N 6.509 127.921 121.223 0.315 0.000 2.442 343 L HA 0.547 4.880 4.340 -0.012 0.000 0.261 343 L C 0.868 177.885 176.870 0.243 0.000 1.000 343 L CA 0.203 55.182 54.840 0.231 0.000 0.882 343 L CB 1.124 43.292 42.059 0.182 0.000 1.207 343 L HN 0.980 nan 8.230 nan 0.000 0.443 344 G N 2.600 111.452 108.800 0.086 0.000 3.859 344 G HA2 -0.021 3.932 3.960 -0.012 0.000 0.198 344 G HA3 -0.021 3.932 3.960 -0.012 0.000 0.198 344 G C -2.432 172.477 174.900 0.015 0.000 0.972 344 G CA -0.177 44.968 45.100 0.075 0.000 0.882 344 G HN 0.467 nan 8.290 nan 0.000 0.364 345 P HA 0.000 nan 4.420 nan 0.000 0.216 345 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 345 P CB 0.000 31.700 31.700 -0.000 0.000 0.726