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 2jfp_1_B DATA FIRST_RESID 2 DATA SEQUENCE SNQEAIGLID SGVGGLTVLK EALKQLPNER LIYLGDTARC PYGPRPAEQV DATA SEQUENCE VQFTWEMADF LLKKRIKMLV IACNTATAVA LEEIKAALPI PVVGVILPGA DATA SEQUENCE RAAVKVTKNN KIGVIGTLGT IKSASYEIAI KSKAPAIEVT SLACPKFVPI DATA SEQUENCE VESNQYRSSV AKKIVAETLQ ALQLKGLDTL ILGCTHYPLL RPVIQNVMGS DATA SEQUENCE HVTLIDSGAE TVGEVSMLLD YFDIAHTPEA PTQPHEFYTT GSAKMFEEIA DATA SEQUENCE SSWLGIENLK AQQIHLGG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.598 174.600 -0.004 0.000 1.055 2 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 2 S CB 0.000 63.191 63.200 -0.014 0.000 0.593 3 N N 1.772 120.462 118.700 -0.017 0.000 2.512 3 N HA 0.034 4.776 4.740 0.003 0.000 0.183 3 N C 1.227 176.711 175.510 -0.043 0.000 1.073 3 N CA 0.724 53.765 53.050 -0.015 0.000 0.911 3 N CB 0.081 38.549 38.487 -0.033 0.000 0.964 3 N HN 0.456 nan 8.380 nan 0.000 0.447 4 Q N 0.130 119.884 119.800 -0.075 0.000 2.392 4 Q HA 0.124 4.466 4.340 0.003 0.000 0.203 4 Q C -0.006 176.040 176.000 0.077 0.000 0.917 4 Q CA 0.351 56.102 55.803 -0.087 0.000 0.939 4 Q CB 0.350 29.004 28.738 -0.140 0.000 1.063 4 Q HN 0.390 nan 8.270 nan 0.000 0.516 5 E N 1.002 121.235 120.200 0.054 0.000 2.391 5 E HA 0.366 4.717 4.350 0.003 0.000 0.255 5 E C -0.264 176.389 176.600 0.088 0.000 1.187 5 E CA -0.146 56.289 56.400 0.057 0.000 0.941 5 E CB 0.595 30.310 29.700 0.025 0.000 1.010 5 E HN 0.111 nan 8.360 nan 0.000 0.458 6 A N 1.218 124.078 122.820 0.067 0.000 2.286 6 A HA 0.471 4.793 4.320 0.003 0.000 0.286 6 A C 0.169 177.780 177.584 0.046 0.000 1.097 6 A CA -0.487 51.592 52.037 0.070 0.000 0.821 6 A CB 0.277 19.316 19.000 0.064 0.000 1.076 6 A HN 0.513 nan 8.150 nan 0.000 0.490 7 I N 1.399 121.996 120.570 0.045 0.000 2.342 7 I HA 0.390 4.561 4.170 0.003 0.000 0.291 7 I C 0.979 177.106 176.117 0.017 0.000 1.010 7 I CA -0.045 61.271 61.300 0.026 0.000 1.308 7 I CB 1.404 39.421 38.000 0.028 0.000 1.400 7 I HN 0.694 nan 8.210 nan 0.000 0.488 8 G N 6.645 115.448 108.800 0.004 0.000 2.389 8 G HA2 0.688 4.650 3.960 0.003 0.000 0.317 8 G HA3 0.688 4.650 3.960 0.003 0.000 0.317 8 G C -1.072 173.823 174.900 -0.009 0.000 1.137 8 G CA -0.377 44.724 45.100 0.001 0.000 0.870 8 G HN 0.350 nan 8.290 nan 0.000 0.496 9 L N 1.663 122.875 121.223 -0.018 0.000 2.410 9 L HA 0.585 4.926 4.340 0.003 0.000 0.270 9 L C 0.030 176.769 176.870 -0.219 0.000 0.983 9 L CA -0.684 54.131 54.840 -0.042 0.000 0.822 9 L CB 2.113 44.236 42.059 0.107 0.000 1.285 9 L HN 0.664 nan 8.230 nan 0.000 0.409 10 I N -1.331 119.118 120.570 -0.200 0.000 2.689 10 I HA 0.948 5.119 4.170 0.003 0.000 0.299 10 I C -1.371 174.607 176.117 -0.232 0.000 1.059 10 I CA -0.396 60.744 61.300 -0.266 0.000 1.055 10 I CB 2.295 40.214 38.000 -0.135 0.000 1.243 10 I HN 0.594 nan 8.210 nan 0.000 0.425 11 D N 1.964 122.196 120.400 -0.279 0.000 2.671 11 D HA 0.258 4.899 4.640 0.003 0.000 0.273 11 D C 0.441 176.576 176.300 -0.275 0.000 1.264 11 D CA 0.070 53.949 54.000 -0.202 0.000 0.788 11 D CB 2.067 42.825 40.800 -0.071 0.000 1.324 11 D HN 0.630 nan 8.370 nan 0.000 0.424 12 S N -0.196 115.266 115.700 -0.396 0.000 2.481 12 S HA 0.367 4.839 4.470 0.003 0.000 0.231 12 S C 1.143 175.683 174.600 -0.099 0.000 0.996 12 S CA 1.188 59.044 58.200 -0.572 0.000 0.942 12 S CB 0.087 62.817 63.200 -0.782 0.000 0.768 12 S HN 0.676 nan 8.310 nan 0.000 0.520 13 G N 0.767 109.617 108.800 0.084 0.000 3.078 13 G HA2 0.296 4.258 3.960 0.003 0.000 0.131 13 G HA3 0.296 4.258 3.960 0.003 0.000 0.131 13 G C 0.501 175.590 174.900 0.314 0.000 1.219 13 G CA 0.062 45.307 45.100 0.242 0.000 1.319 13 G HN 0.784 nan 8.290 nan 0.000 0.653 14 V N 0.165 120.136 119.914 0.094 0.000 3.506 14 V HA 0.387 4.508 4.120 0.003 0.000 0.263 14 V C 2.340 178.195 176.094 -0.398 0.000 1.203 14 V CA 1.846 64.075 62.300 -0.119 0.000 1.133 14 V CB -0.173 31.465 31.823 -0.307 0.000 0.802 14 V HN 0.962 nan 8.190 nan 0.000 0.459 15 G N 1.676 109.961 108.800 -0.859 0.000 2.469 15 G HA2 -0.177 3.784 3.960 0.003 0.000 0.219 15 G HA3 -0.177 3.784 3.960 0.003 0.000 0.219 15 G C 1.518 176.270 174.900 -0.247 0.000 1.150 15 G CA 0.917 45.529 45.100 -0.812 0.000 0.763 15 G HN 0.755 nan 8.290 nan 0.000 0.561 16 G N 0.394 109.214 108.800 0.035 0.000 2.501 16 G HA2 -0.085 3.876 3.960 0.003 0.000 0.220 16 G HA3 -0.085 3.876 3.960 0.003 0.000 0.220 16 G C 1.544 176.565 174.900 0.201 0.000 1.114 16 G CA 0.490 45.748 45.100 0.264 0.000 0.757 16 G HN 0.342 nan 8.290 nan 0.000 0.559 17 L N 1.688 122.871 121.223 -0.067 0.000 2.353 17 L HA -0.014 4.327 4.340 0.003 0.000 0.220 17 L C 3.097 179.993 176.870 0.044 0.000 1.133 17 L CA 1.966 56.714 54.840 -0.154 0.000 0.798 17 L CB -0.794 41.116 42.059 -0.250 0.000 0.922 17 L HN 0.425 nan 8.230 nan 0.000 0.445 18 T N -5.810 108.755 114.554 0.019 0.000 3.023 18 T HA -0.043 4.308 4.350 0.003 0.000 0.266 18 T C 1.817 176.581 174.700 0.107 0.000 1.093 18 T CA 1.004 63.182 62.100 0.129 0.000 1.129 18 T CB -0.397 68.495 68.868 0.041 0.000 0.899 18 T HN 0.071 nan 8.240 nan 0.000 0.491 19 V N 1.131 121.093 119.914 0.080 0.000 2.379 19 V HA 0.123 4.245 4.120 0.003 0.000 0.243 19 V C 2.526 178.661 176.094 0.069 0.000 1.035 19 V CA 1.092 63.437 62.300 0.075 0.000 1.035 19 V CB -0.665 31.206 31.823 0.080 0.000 0.673 19 V HN 0.409 nan 8.190 nan 0.000 0.457 20 L N 0.346 121.616 121.223 0.078 0.000 2.012 20 L HA -0.248 4.094 4.340 0.003 0.000 0.210 20 L C 2.605 179.487 176.870 0.020 0.000 1.073 20 L CA 2.256 57.121 54.840 0.042 0.000 0.748 20 L CB -0.381 41.698 42.059 0.034 0.000 0.891 20 L HN 0.280 nan 8.230 nan 0.000 0.431 21 K N -0.358 120.071 120.400 0.048 0.000 2.063 21 K HA -0.304 4.017 4.320 0.003 0.000 0.208 21 K C 2.065 178.665 176.600 -0.001 0.000 1.048 21 K CA 2.023 58.319 56.287 0.016 0.000 0.928 21 K CB -0.103 32.409 32.500 0.019 0.000 0.713 21 K HN 0.300 nan 8.250 nan 0.000 0.442 22 E N 0.194 120.408 120.200 0.023 0.000 2.150 22 E HA -0.081 4.271 4.350 0.003 0.000 0.193 22 E C 1.536 178.142 176.600 0.010 0.000 0.985 22 E CA 1.272 57.682 56.400 0.015 0.000 0.814 22 E CB -0.119 29.600 29.700 0.032 0.000 0.752 22 E HN 0.405 nan 8.360 nan 0.000 0.466 23 A N 0.357 123.182 122.820 0.009 0.000 1.930 23 A HA -0.072 4.250 4.320 0.003 0.000 0.217 23 A C 2.177 179.755 177.584 -0.009 0.000 1.175 23 A CA 1.112 53.150 52.037 0.002 0.000 0.627 23 A CB -0.600 18.396 19.000 -0.006 0.000 0.815 23 A HN 0.339 nan 8.150 nan 0.000 0.443 24 L N -0.766 120.444 121.223 -0.021 0.000 2.191 24 L HA -0.165 4.177 4.340 0.003 0.000 0.212 24 L C 2.540 179.414 176.870 0.007 0.000 1.103 24 L CA 1.796 56.632 54.840 -0.006 0.000 0.769 24 L CB -0.336 41.720 42.059 -0.005 0.000 0.908 24 L HN 0.497 nan 8.230 nan 0.000 0.438 25 K N 0.015 120.413 120.400 -0.002 0.000 2.044 25 K HA -0.106 4.215 4.320 0.003 0.000 0.204 25 K C 2.082 178.685 176.600 0.005 0.000 1.045 25 K CA 0.908 57.194 56.287 -0.003 0.000 0.951 25 K CB 0.108 32.600 32.500 -0.013 0.000 0.738 25 K HN 0.257 nan 8.250 nan 0.000 0.443 26 Q N -0.190 119.615 119.800 0.009 0.000 2.269 26 Q HA 0.084 4.426 4.340 0.003 0.000 0.201 26 Q C 0.192 176.204 176.000 0.021 0.000 0.946 26 Q CA 0.595 56.408 55.803 0.016 0.000 0.877 26 Q CB 0.510 29.259 28.738 0.019 0.000 0.963 26 Q HN 0.254 nan 8.270 nan 0.000 0.472 27 L N 0.969 122.204 121.223 0.020 0.000 2.637 27 L HA 0.260 4.602 4.340 0.003 0.000 0.241 27 L C -2.085 174.799 176.870 0.023 0.000 1.398 27 L CA -1.309 53.547 54.840 0.025 0.000 0.895 27 L CB 1.080 43.157 42.059 0.029 0.000 1.183 27 L HN -0.094 nan 8.230 nan 0.000 0.497 28 P HA -0.116 nan 4.420 nan 0.000 0.218 28 P C 0.604 177.907 177.300 0.005 0.000 1.148 28 P CA 1.427 64.543 63.100 0.028 0.000 0.822 28 P CB 0.138 31.849 31.700 0.019 0.000 0.784 29 N N -1.204 117.480 118.700 -0.026 0.000 2.322 29 N HA 0.020 4.761 4.740 0.003 0.000 0.194 29 N C 0.022 175.358 175.510 -0.289 0.000 1.126 29 N CA -0.031 52.941 53.050 -0.130 0.000 0.845 29 N CB 0.073 38.537 38.487 -0.038 0.000 0.976 29 N HN 0.095 nan 8.380 nan 0.000 0.475 30 E N 1.448 121.589 120.200 -0.099 0.000 2.197 30 E HA 0.146 4.498 4.350 0.003 0.000 0.281 30 E C -0.305 176.309 176.600 0.023 0.000 0.995 30 E CA -0.352 56.017 56.400 -0.053 0.000 0.808 30 E CB 1.733 31.454 29.700 0.034 0.000 1.093 30 E HN 0.186 nan 8.360 nan 0.000 0.394 31 R N 3.626 124.138 120.500 0.021 0.000 2.340 31 R HA 0.338 4.680 4.340 0.003 0.000 0.300 31 R C -0.574 175.823 176.300 0.161 0.000 1.069 31 R CA -0.244 55.934 56.100 0.131 0.000 0.984 31 R CB 0.347 30.694 30.300 0.079 0.000 1.003 31 R HN 0.398 nan 8.270 nan 0.000 0.459 32 L N 5.665 127.046 121.223 0.262 0.000 2.354 32 L HA 0.577 4.919 4.340 0.003 0.000 0.269 32 L C -0.403 176.458 176.870 -0.015 0.000 1.005 32 L CA -1.012 53.839 54.840 0.017 0.000 0.819 32 L CB 2.112 44.030 42.059 -0.235 0.000 1.311 32 L HN 0.580 nan 8.230 nan 0.000 0.423 33 I N 1.918 122.479 120.570 -0.015 0.000 2.468 33 I HA 0.320 4.492 4.170 0.003 0.000 0.285 33 I C -1.352 174.797 176.117 0.054 0.000 1.039 33 I CA -0.532 60.779 61.300 0.018 0.000 1.074 33 I CB 2.060 40.118 38.000 0.097 0.000 1.228 33 I HN 0.465 nan 8.210 nan 0.000 0.436 34 Y N 7.403 127.628 120.300 -0.124 0.000 2.446 34 Y HA 0.732 5.283 4.550 0.002 0.000 0.338 34 Y C -1.367 174.610 175.900 0.128 0.000 1.055 34 Y CA -0.879 57.212 58.100 -0.015 0.000 1.101 34 Y CB 1.763 40.207 38.460 -0.027 0.000 1.221 34 Y HN 0.475 nan 8.280 nan 0.000 0.460 35 L N 5.072 125.994 121.223 -0.501 0.000 2.476 35 L HA 0.776 5.117 4.340 0.003 0.000 0.269 35 L C -1.095 175.463 176.870 -0.521 0.000 0.965 35 L CA -0.219 54.450 54.840 -0.285 0.000 0.845 35 L CB 1.824 43.813 42.059 -0.117 0.000 1.259 35 L HN 0.726 nan 8.230 nan 0.000 0.403 36 G N 2.075 110.734 108.800 -0.235 0.000 2.487 36 G HA2 0.333 4.294 3.960 0.003 0.000 0.314 36 G HA3 0.333 4.294 3.960 0.003 0.000 0.314 36 G C -0.714 174.145 174.900 -0.068 0.000 1.267 36 G CA -0.391 44.672 45.100 -0.061 0.000 0.937 36 G HN 0.605 nan 8.290 nan 0.000 0.481 37 D N 2.485 122.831 120.400 -0.089 0.000 3.032 37 D HA 0.075 4.717 4.640 0.003 0.000 0.241 37 D C 1.918 178.226 176.300 0.014 0.000 1.196 37 D CA -0.113 53.855 54.000 -0.054 0.000 0.927 37 D CB -0.034 40.781 40.800 0.025 0.000 1.129 37 D HN 0.256 nan 8.370 nan 0.000 0.458 38 T N -0.307 114.274 114.554 0.046 0.000 2.680 38 T HA -0.279 4.072 4.350 0.003 0.000 0.268 38 T C 1.931 176.678 174.700 0.078 0.000 1.033 38 T CA 1.657 63.817 62.100 0.099 0.000 1.152 38 T CB -0.173 68.782 68.868 0.145 0.000 0.859 38 T HN 0.433 nan 8.240 nan 0.000 0.452 39 A N 1.350 124.194 122.820 0.040 0.000 1.978 39 A HA -0.124 4.198 4.320 0.003 0.000 0.220 39 A C 2.273 179.881 177.584 0.039 0.000 1.170 39 A CA 1.494 53.547 52.037 0.028 0.000 0.636 39 A CB -0.378 18.618 19.000 -0.006 0.000 0.810 39 A HN 0.504 nan 8.150 nan 0.000 0.448 40 R N -2.033 118.503 120.500 0.060 0.000 2.397 40 R HA 0.180 4.522 4.340 0.003 0.000 0.241 40 R C 0.272 176.741 176.300 0.282 0.000 0.914 40 R CA -0.129 56.046 56.100 0.125 0.000 1.071 40 R CB -0.106 30.197 30.300 0.006 0.000 1.116 40 R HN 0.455 nan 8.270 nan 0.000 0.524 41 C N 3.116 122.543 119.300 0.212 0.000 2.644 41 C HA 0.309 4.771 4.460 0.003 0.000 0.417 41 C C -1.760 173.318 174.990 0.147 0.000 1.304 41 C CA -1.665 57.464 59.018 0.185 0.000 2.035 41 C CB 0.176 27.978 27.740 0.103 0.000 2.673 41 C HN 0.303 nan 8.230 nan 0.000 0.602 42 P HA 0.211 nan 4.420 nan 0.000 0.282 42 P C -0.593 176.889 177.300 0.303 0.000 1.249 42 P CA -0.136 63.049 63.100 0.143 0.000 0.806 42 P CB 0.717 32.450 31.700 0.055 0.000 0.984 43 Y N 0.765 121.097 120.300 0.054 0.000 2.490 43 Y HA 0.085 4.636 4.550 0.002 0.000 0.285 43 Y C 2.632 178.545 175.900 0.022 0.000 1.117 43 Y CA 0.989 59.129 58.100 0.067 0.000 1.262 43 Y CB -1.261 37.243 38.460 0.074 0.000 1.043 43 Y HN 0.495 nan 8.280 nan 0.000 0.553 44 G N 1.805 110.707 108.800 0.170 0.000 2.574 44 G HA2 -0.270 3.692 3.960 0.003 0.000 0.220 44 G HA3 -0.270 3.692 3.960 0.003 0.000 0.220 44 G C -0.586 174.344 174.900 0.051 0.000 1.173 44 G CA 1.225 46.374 45.100 0.082 0.000 0.772 44 G HN 0.321 nan 8.290 nan 0.000 0.585 45 P HA 0.166 nan 4.420 nan 0.000 0.262 45 P C 0.282 177.583 177.300 0.002 0.000 1.304 45 P CA -0.161 62.952 63.100 0.021 0.000 0.859 45 P CB 0.300 32.014 31.700 0.023 0.000 1.310 46 R N 1.902 122.398 120.500 -0.007 0.000 2.490 46 R HA 0.357 4.698 4.340 0.003 0.000 0.278 46 R C -1.904 174.339 176.300 -0.095 0.000 1.069 46 R CA -1.923 54.137 56.100 -0.067 0.000 1.080 46 R CB -0.231 29.989 30.300 -0.134 0.000 1.030 46 R HN 0.124 nan 8.270 nan 0.000 0.491 47 P HA -0.068 nan 4.420 nan 0.000 0.267 47 P C -0.051 177.168 177.300 -0.136 0.000 1.200 47 P CA 0.163 63.200 63.100 -0.105 0.000 0.772 47 P CB 0.838 32.476 31.700 -0.103 0.000 0.855 48 A N 3.727 126.489 122.820 -0.096 0.000 1.892 48 A HA -0.238 4.084 4.320 0.003 0.000 0.218 48 A C 2.000 179.512 177.584 -0.120 0.000 1.188 48 A CA 1.941 53.922 52.037 -0.093 0.000 0.631 48 A CB -1.139 17.827 19.000 -0.058 0.000 0.822 48 A HN 0.714 nan 8.150 nan 0.000 0.447 49 E N 0.093 120.226 120.200 -0.113 0.000 2.160 49 E HA -0.310 4.041 4.350 0.003 0.000 0.195 49 E C 1.972 178.454 176.600 -0.197 0.000 0.991 49 E CA 1.607 57.940 56.400 -0.112 0.000 0.810 49 E CB -0.658 28.992 29.700 -0.083 0.000 0.742 49 E HN 0.841 nan 8.360 nan 0.000 0.466 50 Q N 0.929 120.546 119.800 -0.306 0.000 2.123 50 Q HA -0.067 4.275 4.340 0.003 0.000 0.199 50 Q C 2.352 177.862 176.000 -0.817 0.000 0.966 50 Q CA 1.200 56.645 55.803 -0.596 0.000 0.845 50 Q CB 0.202 28.559 28.738 -0.634 0.000 0.907 50 Q HN 0.186 nan 8.270 nan 0.000 0.439 51 V N 0.070 119.663 119.914 -0.535 0.000 2.407 51 V HA -0.227 3.895 4.120 0.003 0.000 0.248 51 V C 2.251 178.216 176.094 -0.214 0.000 1.055 51 V CA 1.325 63.364 62.300 -0.436 0.000 1.049 51 V CB -0.269 31.434 31.823 -0.201 0.000 0.662 51 V HN 0.254 nan 8.190 nan 0.000 0.455 52 V N -0.327 119.500 119.914 -0.144 0.000 2.295 52 V HA -0.344 3.777 4.120 0.003 0.000 0.246 52 V C 2.427 178.570 176.094 0.083 0.000 1.049 52 V CA 2.432 64.717 62.300 -0.026 0.000 1.024 52 V CB -0.641 31.192 31.823 0.016 0.000 0.648 52 V HN 0.618 nan 8.190 nan 0.000 0.447 53 Q N -0.607 119.199 119.800 0.011 0.000 2.014 53 Q HA -0.236 4.105 4.340 0.003 0.000 0.207 53 Q C 2.281 178.449 176.000 0.280 0.000 0.993 53 Q CA 2.213 58.087 55.803 0.118 0.000 0.850 53 Q CB -0.187 28.541 28.738 -0.017 0.000 0.916 53 Q HN 0.548 nan 8.270 nan 0.000 0.417 54 F N 0.599 120.533 119.950 -0.027 0.000 2.134 54 F HA -0.143 4.386 4.527 0.003 0.000 0.299 54 F C 2.572 178.419 175.800 0.078 0.000 1.097 54 F CA 1.457 59.439 58.000 -0.030 0.000 1.264 54 F CB -1.345 37.509 39.000 -0.243 0.000 1.001 54 F HN 0.121 nan 8.300 nan 0.000 0.479 55 T N -1.275 113.438 114.554 0.266 0.000 2.788 55 T HA -0.243 4.109 4.350 0.003 0.000 0.268 55 T C 1.848 176.614 174.700 0.110 0.000 1.044 55 T CA 1.339 63.536 62.100 0.162 0.000 1.139 55 T CB -0.595 68.292 68.868 0.032 0.000 0.867 55 T HN 0.354 nan 8.240 nan 0.000 0.454 56 W N 1.656 123.000 121.300 0.074 0.000 2.388 56 W HA -0.046 4.616 4.660 0.004 0.000 0.294 56 W C 2.432 178.981 176.519 0.049 0.000 1.212 56 W CA 0.484 57.857 57.345 0.046 0.000 1.271 56 W CB 0.027 29.505 29.460 0.030 0.000 1.126 56 W HN 0.362 nan 8.180 nan 0.000 0.535 57 E N -0.327 120.069 120.200 0.328 0.000 2.110 57 E HA -0.256 4.096 4.350 0.003 0.000 0.193 57 E C 2.100 178.790 176.600 0.151 0.000 0.988 57 E CA 1.375 57.889 56.400 0.188 0.000 0.804 57 E CB -0.443 29.319 29.700 0.102 0.000 0.745 57 E HN 0.382 nan 8.360 nan 0.000 0.458 58 M N 0.468 120.146 119.600 0.130 0.000 2.099 58 M HA -0.111 4.371 4.480 0.003 0.000 0.262 58 M C 2.583 178.956 176.300 0.121 0.000 1.067 58 M CA 1.275 56.623 55.300 0.079 0.000 1.124 58 M CB -0.286 32.335 32.600 0.035 0.000 1.353 58 M HN 0.132 nan 8.290 nan 0.000 0.410 59 A N 0.367 123.253 122.820 0.109 0.000 1.883 59 A HA -0.258 4.064 4.320 0.003 0.000 0.217 59 A C 1.722 179.397 177.584 0.152 0.000 1.186 59 A CA 2.436 54.524 52.037 0.085 0.000 0.624 59 A CB -1.019 17.986 19.000 0.007 0.000 0.822 59 A HN 0.513 nan 8.150 nan 0.000 0.444 60 D N -1.519 119.021 120.400 0.233 0.000 2.123 60 D HA -0.193 4.449 4.640 0.003 0.000 0.196 60 D C 1.636 178.003 176.300 0.110 0.000 0.992 60 D CA 1.527 55.634 54.000 0.179 0.000 0.833 60 D CB -0.286 40.618 40.800 0.172 0.000 0.954 60 D HN 0.371 nan 8.370 nan 0.000 0.455 61 F N 0.547 120.482 119.950 -0.025 0.000 2.126 61 F HA -0.084 4.444 4.527 0.002 0.000 0.299 61 F C 1.891 177.621 175.800 -0.116 0.000 1.096 61 F CA 1.296 59.239 58.000 -0.094 0.000 1.255 61 F CB -0.086 38.834 39.000 -0.134 0.000 0.997 61 F HN 0.025 nan 8.300 nan 0.000 0.479 62 L N -0.703 120.516 121.223 -0.006 0.000 2.209 62 L HA -0.123 4.219 4.340 0.003 0.000 0.207 62 L C 2.340 179.146 176.870 -0.106 0.000 1.094 62 L CA 0.540 55.320 54.840 -0.099 0.000 0.790 62 L CB -0.640 41.418 42.059 -0.003 0.000 0.932 62 L HN 0.195 nan 8.230 nan 0.000 0.447 63 L N 0.042 121.235 121.223 -0.049 0.000 2.131 63 L HA -0.214 4.128 4.340 0.003 0.000 0.210 63 L C 2.412 179.234 176.870 -0.079 0.000 1.092 63 L CA 1.346 56.165 54.840 -0.035 0.000 0.759 63 L CB -0.399 41.673 42.059 0.021 0.000 0.903 63 L HN 0.217 nan 8.230 nan 0.000 0.435 64 K N 0.132 120.450 120.400 -0.136 0.000 2.442 64 K HA -0.113 4.208 4.320 0.003 0.000 0.198 64 K C 1.196 177.680 176.600 -0.194 0.000 1.042 64 K CA 0.812 56.998 56.287 -0.170 0.000 0.958 64 K CB 0.038 32.399 32.500 -0.232 0.000 0.766 64 K HN 0.292 nan 8.250 nan 0.000 0.474 65 K N 0.551 120.824 120.400 -0.212 0.000 2.437 65 K HA 0.175 4.497 4.320 0.003 0.000 0.205 65 K C -0.464 176.084 176.600 -0.086 0.000 1.026 65 K CA -0.115 56.071 56.287 -0.169 0.000 1.153 65 K CB 0.492 32.865 32.500 -0.211 0.000 0.863 65 K HN 0.054 nan 8.250 nan 0.000 0.502 66 R N 0.929 121.386 120.500 -0.072 0.000 3.651 66 R HA -0.163 4.178 4.340 0.003 0.000 0.292 66 R C 0.199 176.484 176.300 -0.026 0.000 1.161 66 R CA 0.610 56.686 56.100 -0.041 0.000 0.787 66 R CB -2.506 27.776 30.300 -0.030 0.000 1.249 66 R HN 0.431 nan 8.270 nan 0.000 0.476 67 I N -1.070 119.482 120.570 -0.030 0.000 2.813 67 I HA -0.005 4.166 4.170 0.003 0.000 0.287 67 I C 1.524 177.630 176.117 -0.017 0.000 1.196 67 I CA 0.181 61.472 61.300 -0.016 0.000 1.421 67 I CB 0.666 38.655 38.000 -0.018 0.000 1.365 67 I HN 0.161 nan 8.210 nan 0.000 0.591 68 K N 5.226 125.621 120.400 -0.009 0.000 2.393 68 K HA 0.320 4.641 4.320 0.003 0.000 0.193 68 K C 0.202 176.776 176.600 -0.044 0.000 1.026 68 K CA 0.101 56.377 56.287 -0.019 0.000 1.064 68 K CB 0.495 32.997 32.500 0.004 0.000 0.833 68 K HN 0.842 nan 8.250 nan 0.000 0.521 69 M N 1.164 120.742 119.600 -0.037 0.000 2.426 69 M HA 0.294 4.776 4.480 0.003 0.000 0.289 69 M C -2.374 173.901 176.300 -0.041 0.000 1.168 69 M CA -1.073 54.195 55.300 -0.054 0.000 0.933 69 M CB 2.174 34.755 32.600 -0.032 0.000 1.750 69 M HN 0.098 nan 8.290 nan 0.000 0.494 70 L N 5.139 126.327 121.223 -0.058 0.000 2.333 70 L HA 0.753 5.095 4.340 0.003 0.000 0.280 70 L C -1.772 175.066 176.870 -0.054 0.000 1.004 70 L CA -0.394 54.414 54.840 -0.054 0.000 0.820 70 L CB 1.970 43.987 42.059 -0.071 0.000 1.247 70 L HN 0.533 nan 8.230 nan 0.000 0.416 71 V N 6.902 126.793 119.914 -0.039 0.000 2.357 71 V HA 0.386 4.507 4.120 0.003 0.000 0.284 71 V C 0.316 176.384 176.094 -0.044 0.000 1.018 71 V CA -0.379 61.903 62.300 -0.031 0.000 0.841 71 V CB 1.416 33.239 31.823 -0.002 0.000 0.991 71 V HN 0.609 nan 8.190 nan 0.000 0.437 72 I N 4.620 125.157 120.570 -0.055 0.000 2.243 72 I HA 0.240 4.412 4.170 0.003 0.000 0.297 72 I C 1.239 177.334 176.117 -0.037 0.000 1.161 72 I CA -0.009 61.253 61.300 -0.062 0.000 1.298 72 I CB 0.795 38.746 38.000 -0.081 0.000 1.475 72 I HN 0.708 nan 8.210 nan 0.000 0.561 73 A N 5.095 127.901 122.820 -0.024 0.000 2.810 73 A HA 0.202 4.524 4.320 0.003 0.000 0.247 73 A C 0.121 177.702 177.584 -0.005 0.000 1.576 73 A CA -0.095 51.947 52.037 0.009 0.000 1.294 73 A CB -0.486 18.555 19.000 0.068 0.000 0.976 73 A HN 0.718 nan 8.150 nan 0.000 0.631 74 C N 0.038 119.327 119.300 -0.019 0.000 2.705 74 C HA 0.432 4.894 4.460 0.003 0.000 0.369 74 C C 0.980 175.965 174.990 -0.007 0.000 1.069 74 C CA -0.870 58.136 59.018 -0.019 0.000 1.260 74 C CB -0.311 27.404 27.740 -0.043 0.000 1.764 74 C HN 0.740 nan 8.230 nan 0.000 0.469 75 N N 1.718 120.420 118.700 0.004 0.000 2.188 75 N HA -0.100 4.642 4.740 0.003 0.000 0.184 75 N C 1.624 177.142 175.510 0.015 0.000 1.018 75 N CA 2.093 55.154 53.050 0.018 0.000 0.858 75 N CB 0.055 38.593 38.487 0.085 0.000 0.989 75 N HN 0.803 nan 8.380 nan 0.000 0.426 76 T N 0.062 114.634 114.554 0.031 0.000 2.720 76 T HA -0.112 4.240 4.350 0.003 0.000 0.268 76 T C 1.960 176.697 174.700 0.062 0.000 1.037 76 T CA 1.412 63.547 62.100 0.058 0.000 1.144 76 T CB -0.404 68.528 68.868 0.107 0.000 0.864 76 T HN 0.368 nan 8.240 nan 0.000 0.444 77 A N 0.932 123.798 122.820 0.077 0.000 1.930 77 A HA -0.013 4.308 4.320 0.003 0.000 0.215 77 A C 2.550 180.122 177.584 -0.019 0.000 1.176 77 A CA 1.597 53.671 52.037 0.061 0.000 0.632 77 A CB -1.027 18.029 19.000 0.093 0.000 0.819 77 A HN 0.429 nan 8.150 nan 0.000 0.445 78 T N 0.406 114.939 114.554 -0.035 0.000 2.746 78 T HA -0.044 4.308 4.350 0.003 0.000 0.267 78 T C 2.218 176.871 174.700 -0.078 0.000 1.039 78 T CA 1.505 63.564 62.100 -0.069 0.000 1.142 78 T CB -0.409 68.414 68.868 -0.075 0.000 0.866 78 T HN 0.577 nan 8.240 nan 0.000 0.444 79 A N 1.100 123.881 122.820 -0.066 0.000 1.908 79 A HA -0.082 4.240 4.320 0.003 0.000 0.218 79 A C 2.501 180.051 177.584 -0.057 0.000 1.181 79 A CA 2.117 54.113 52.037 -0.069 0.000 0.627 79 A CB -0.687 18.288 19.000 -0.042 0.000 0.818 79 A HN 0.547 nan 8.150 nan 0.000 0.445 80 V N -5.560 114.326 119.914 -0.047 0.000 3.621 80 V HA 0.658 4.780 4.120 0.003 0.000 0.263 80 V C 1.675 177.734 176.094 -0.058 0.000 1.272 80 V CA 1.024 63.296 62.300 -0.047 0.000 1.080 80 V CB 0.033 31.832 31.823 -0.041 0.000 0.816 80 V HN 0.530 nan 8.190 nan 0.000 0.451 81 A N -0.156 122.613 122.820 -0.084 0.000 2.390 81 A HA 0.415 4.736 4.320 0.003 0.000 0.225 81 A C 1.585 179.065 177.584 -0.174 0.000 1.232 81 A CA 0.628 52.584 52.037 -0.135 0.000 0.964 81 A CB 0.116 19.003 19.000 -0.187 0.000 1.064 81 A HN 0.391 nan 8.150 nan 0.000 0.525 82 L N 1.045 122.187 121.223 -0.135 0.000 1.978 82 L HA -0.221 4.120 4.340 0.003 0.000 0.218 82 L C 2.103 178.904 176.870 -0.115 0.000 1.075 82 L CA 2.968 57.728 54.840 -0.133 0.000 0.767 82 L CB -0.713 41.284 42.059 -0.102 0.000 0.890 82 L HN 0.601 nan 8.230 nan 0.000 0.434 83 E N -0.709 119.443 120.200 -0.080 0.000 2.049 83 E HA -0.340 4.012 4.350 0.003 0.000 0.198 83 E C 2.164 178.743 176.600 -0.035 0.000 1.007 83 E CA 1.870 58.240 56.400 -0.049 0.000 0.809 83 E CB -0.301 29.379 29.700 -0.032 0.000 0.749 83 E HN 0.723 nan 8.360 nan 0.000 0.450 84 E N 0.229 120.411 120.200 -0.030 0.000 2.051 84 E HA -0.204 4.147 4.350 0.003 0.000 0.192 84 E C 2.260 178.874 176.600 0.022 0.000 0.991 84 E CA 1.453 57.875 56.400 0.036 0.000 0.799 84 E CB -0.169 29.586 29.700 0.091 0.000 0.748 84 E HN 0.378 nan 8.360 nan 0.000 0.449 85 I N 0.833 121.275 120.570 -0.213 0.000 2.226 85 I HA -0.254 3.918 4.170 0.003 0.000 0.245 85 I C 2.738 178.759 176.117 -0.160 0.000 1.100 85 I CA 1.291 62.334 61.300 -0.428 0.000 1.374 85 I CB -0.301 37.258 38.000 -0.735 0.000 1.057 85 I HN 0.129 nan 8.210 nan 0.000 0.413 86 K N 1.536 121.865 120.400 -0.118 0.000 2.057 86 K HA -0.172 4.150 4.320 0.003 0.000 0.207 86 K C 2.134 178.728 176.600 -0.010 0.000 1.049 86 K CA 1.587 57.835 56.287 -0.065 0.000 0.931 86 K CB -0.124 32.342 32.500 -0.057 0.000 0.714 86 K HN 0.279 nan 8.250 nan 0.000 0.440 87 A N 0.404 123.234 122.820 0.016 0.000 2.014 87 A HA 0.032 4.354 4.320 0.003 0.000 0.218 87 A C 2.184 179.812 177.584 0.073 0.000 1.163 87 A CA 1.522 53.585 52.037 0.043 0.000 0.652 87 A CB -0.517 18.510 19.000 0.046 0.000 0.808 87 A HN 0.470 nan 8.150 nan 0.000 0.449 88 A N -0.798 122.096 122.820 0.125 0.000 2.030 88 A HA 0.416 4.737 4.320 0.003 0.000 0.215 88 A C 0.964 178.642 177.584 0.156 0.000 1.164 88 A CA 0.137 52.284 52.037 0.184 0.000 0.697 88 A CB -0.182 19.049 19.000 0.385 0.000 0.827 88 A HN 0.400 nan 8.150 nan 0.000 0.457 89 L N 0.236 121.529 121.223 0.117 0.000 2.357 89 L HA 0.277 4.619 4.340 0.003 0.000 0.273 89 L C -1.268 175.611 176.870 0.014 0.000 1.080 89 L CA -1.694 53.189 54.840 0.072 0.000 0.803 89 L CB 0.988 43.072 42.059 0.043 0.000 1.174 89 L HN 0.117 nan 8.230 nan 0.000 0.443 90 P HA 0.049 nan 4.420 nan 0.000 0.245 90 P C -0.044 177.212 177.300 -0.074 0.000 1.206 90 P CA 0.601 63.690 63.100 -0.019 0.000 0.781 90 P CB 0.192 31.889 31.700 -0.005 0.000 0.994 91 I N -3.572 116.939 120.570 -0.097 0.000 2.750 91 I HA 0.657 4.829 4.170 0.003 0.000 0.308 91 I C -2.909 173.062 176.117 -0.244 0.000 1.016 91 I CA -3.595 57.602 61.300 -0.172 0.000 1.098 91 I CB 1.174 39.107 38.000 -0.112 0.000 1.279 91 I HN -0.410 nan 8.210 nan 0.000 0.454 92 P HA 0.154 nan 4.420 nan 0.000 0.268 92 P C -0.997 176.198 177.300 -0.175 0.000 1.205 92 P CA -0.057 62.820 63.100 -0.372 0.000 0.771 92 P CB 0.789 32.227 31.700 -0.437 0.000 0.858 93 V N 4.424 124.263 119.914 -0.125 0.000 2.443 93 V HA 0.262 4.384 4.120 0.003 0.000 0.293 93 V C -0.128 175.925 176.094 -0.069 0.000 1.021 93 V CA -0.604 61.637 62.300 -0.098 0.000 0.848 93 V CB 2.122 33.877 31.823 -0.114 0.000 0.998 93 V HN 0.195 nan 8.190 nan 0.000 0.424 94 V N 4.096 123.976 119.914 -0.057 0.000 2.384 94 V HA 0.747 4.869 4.120 0.003 0.000 0.287 94 V C 0.802 176.869 176.094 -0.045 0.000 1.020 94 V CA -0.244 62.034 62.300 -0.037 0.000 0.850 94 V CB 1.587 33.402 31.823 -0.014 0.000 0.987 94 V HN 0.919 nan 8.190 nan 0.000 0.436 95 G N 2.132 110.903 108.800 -0.049 0.000 2.462 95 G HA2 0.499 4.460 3.960 0.003 0.000 0.319 95 G HA3 0.499 4.460 3.960 0.003 0.000 0.319 95 G C 0.666 175.542 174.900 -0.041 0.000 1.171 95 G CA 0.024 45.090 45.100 -0.057 0.000 0.920 95 G HN 0.937 nan 8.290 nan 0.000 0.499 96 V N -0.959 118.933 119.914 -0.038 0.000 3.621 96 V HA 0.287 4.408 4.120 0.003 0.000 0.285 96 V C 1.917 178.002 176.094 -0.014 0.000 1.346 96 V CA 0.239 62.534 62.300 -0.008 0.000 1.104 96 V CB -0.712 31.122 31.823 0.018 0.000 0.913 96 V HN 0.655 nan 8.190 nan 0.000 0.432 97 I N 0.189 120.691 120.570 -0.114 0.000 2.235 97 I HA -0.097 4.075 4.170 0.003 0.000 0.241 97 I C 2.498 178.490 176.117 -0.209 0.000 1.085 97 I CA 1.617 62.736 61.300 -0.302 0.000 1.378 97 I CB -0.188 37.498 38.000 -0.524 0.000 1.076 97 I HN 0.258 nan 8.210 nan 0.000 0.415 98 L N 0.681 121.820 121.223 -0.141 0.000 2.046 98 L HA -0.147 4.194 4.340 0.003 0.000 0.208 98 L C -0.328 176.535 176.870 -0.012 0.000 1.077 98 L CA 1.648 56.443 54.840 -0.075 0.000 0.747 98 L CB -1.875 40.145 42.059 -0.065 0.000 0.896 98 L HN 0.186 nan 8.230 nan 0.000 0.432 99 P HA -0.125 nan 4.420 nan 0.000 0.217 99 P C 1.562 178.898 177.300 0.060 0.000 1.150 99 P CA 1.634 64.750 63.100 0.026 0.000 0.832 99 P CB -0.139 31.576 31.700 0.025 0.000 0.787 100 G N -0.074 108.787 108.800 0.102 0.000 2.408 100 G HA2 -0.190 3.772 3.960 0.003 0.000 0.217 100 G HA3 -0.190 3.772 3.960 0.003 0.000 0.217 100 G C 1.616 176.625 174.900 0.182 0.000 1.150 100 G CA 0.813 46.013 45.100 0.167 0.000 0.776 100 G HN 0.298 nan 8.290 nan 0.000 0.542 101 A N 0.880 123.814 122.820 0.189 0.000 1.898 101 A HA 0.045 4.367 4.320 0.003 0.000 0.216 101 A C 2.431 180.065 177.584 0.083 0.000 1.181 101 A CA 1.401 53.533 52.037 0.159 0.000 0.620 101 A CB -0.334 18.729 19.000 0.106 0.000 0.819 101 A HN 0.332 nan 8.150 nan 0.000 0.442 102 R N -0.482 120.051 120.500 0.054 0.000 2.081 102 R HA -0.080 4.262 4.340 0.003 0.000 0.235 102 R C 2.470 178.792 176.300 0.037 0.000 1.131 102 R CA 1.200 57.321 56.100 0.035 0.000 0.960 102 R CB -0.456 29.857 30.300 0.022 0.000 0.856 102 R HN 0.512 nan 8.270 nan 0.000 0.436 103 A N 1.352 124.199 122.820 0.044 0.000 1.898 103 A HA -0.078 4.243 4.320 0.003 0.000 0.216 103 A C 2.395 180.000 177.584 0.035 0.000 1.181 103 A CA 1.580 53.639 52.037 0.038 0.000 0.620 103 A CB -0.597 18.427 19.000 0.042 0.000 0.819 103 A HN 0.381 nan 8.150 nan 0.000 0.442 104 A N -0.492 122.355 122.820 0.044 0.000 1.877 104 A HA -0.042 4.280 4.320 0.003 0.000 0.216 104 A C 2.215 179.816 177.584 0.028 0.000 1.186 104 A CA 1.851 53.908 52.037 0.033 0.000 0.620 104 A CB -1.068 17.957 19.000 0.041 0.000 0.822 104 A HN 0.420 nan 8.150 nan 0.000 0.443 105 V N 0.188 120.122 119.914 0.035 0.000 2.392 105 V HA -0.292 3.830 4.120 0.003 0.000 0.249 105 V C 2.407 178.513 176.094 0.021 0.000 1.059 105 V CA 2.437 64.753 62.300 0.028 0.000 1.051 105 V CB -0.660 31.180 31.823 0.029 0.000 0.658 105 V HN 0.569 nan 8.190 nan 0.000 0.455 106 K N -0.022 120.391 120.400 0.021 0.000 2.228 106 K HA -0.051 4.271 4.320 0.003 0.000 0.202 106 K C 1.946 178.555 176.600 0.015 0.000 1.051 106 K CA 1.437 57.734 56.287 0.017 0.000 0.960 106 K CB -0.118 32.392 32.500 0.017 0.000 0.743 106 K HN 0.579 nan 8.250 nan 0.000 0.458 107 V N -1.777 118.147 119.914 0.015 0.000 3.174 107 V HA 0.014 4.135 4.120 0.003 0.000 0.254 107 V C 1.075 177.175 176.094 0.010 0.000 1.120 107 V CA 0.297 62.604 62.300 0.012 0.000 1.114 107 V CB 0.030 31.860 31.823 0.011 0.000 0.756 107 V HN 0.054 nan 8.190 nan 0.000 0.467 108 T N 0.935 115.495 114.554 0.010 0.000 2.930 108 T HA 0.240 4.591 4.350 0.003 0.000 0.306 108 T C 0.862 175.569 174.700 0.012 0.000 1.045 108 T CA 0.027 62.132 62.100 0.009 0.000 1.134 108 T CB 0.691 69.564 68.868 0.009 0.000 0.961 108 T HN 0.479 nan 8.240 nan 0.000 0.545 109 K N 2.875 123.283 120.400 0.013 0.000 2.403 109 K HA 0.097 4.418 4.320 0.003 0.000 0.199 109 K C 1.378 177.988 176.600 0.017 0.000 1.199 109 K CA 0.390 56.687 56.287 0.016 0.000 0.924 109 K CB -0.159 32.352 32.500 0.019 0.000 1.137 109 K HN 0.717 nan 8.250 nan 0.000 0.510 110 N N 1.308 120.019 118.700 0.018 0.000 2.270 110 N HA -0.014 4.727 4.740 0.003 0.000 0.198 110 N C -0.362 175.157 175.510 0.015 0.000 1.117 110 N CA -0.090 52.971 53.050 0.018 0.000 0.845 110 N CB -0.221 38.280 38.487 0.024 0.000 0.980 110 N HN -0.086 nan 8.380 nan 0.000 0.486 111 N N 0.177 118.885 118.700 0.013 0.000 2.735 111 N HA -0.186 4.555 4.740 0.003 0.000 0.248 111 N C -1.250 174.267 175.510 0.012 0.000 1.083 111 N CA 0.797 53.855 53.050 0.013 0.000 0.703 111 N CB -1.175 37.319 38.487 0.013 0.000 1.005 111 N HN 0.631 nan 8.380 nan 0.000 0.550 112 K N 0.640 121.046 120.400 0.010 0.000 2.575 112 K HA 0.469 4.791 4.320 0.003 0.000 0.236 112 K C -0.095 176.505 176.600 0.000 0.000 0.976 112 K CA -0.260 56.032 56.287 0.007 0.000 0.985 112 K CB 1.290 33.796 32.500 0.010 0.000 1.198 112 K HN 0.118 nan 8.250 nan 0.000 0.464 113 I N 1.437 122.007 120.570 0.001 0.000 2.404 113 I HA 0.380 4.552 4.170 0.003 0.000 0.293 113 I C 0.610 176.718 176.117 -0.015 0.000 0.992 113 I CA -0.807 60.489 61.300 -0.008 0.000 1.149 113 I CB 1.946 39.946 38.000 0.000 0.000 1.315 113 I HN 0.536 nan 8.210 nan 0.000 0.446 114 G N 4.107 112.889 108.800 -0.030 0.000 2.441 114 G HA2 0.630 4.592 3.960 0.003 0.000 0.334 114 G HA3 0.630 4.592 3.960 0.003 0.000 0.334 114 G C -1.469 173.388 174.900 -0.071 0.000 1.161 114 G CA -0.549 44.529 45.100 -0.036 0.000 0.935 114 G HN 0.425 nan 8.290 nan 0.000 0.488 115 V N 2.043 121.907 119.914 -0.084 0.000 2.777 115 V HA 0.680 4.801 4.120 0.003 0.000 0.306 115 V C -0.773 175.265 176.094 -0.093 0.000 1.112 115 V CA -0.909 61.292 62.300 -0.165 0.000 0.917 115 V CB 1.468 33.114 31.823 -0.295 0.000 1.018 115 V HN 0.824 nan 8.190 nan 0.000 0.426 116 I N 4.362 124.905 120.570 -0.044 0.000 2.530 116 I HA 1.085 5.257 4.170 0.003 0.000 0.297 116 I C 0.170 176.389 176.117 0.170 0.000 1.011 116 I CA -0.324 61.020 61.300 0.073 0.000 1.107 116 I CB 1.859 39.935 38.000 0.126 0.000 1.285 116 I HN 0.836 nan 8.210 nan 0.000 0.436 117 G N 2.804 111.712 108.800 0.180 0.000 2.561 117 G HA2 0.500 4.462 3.960 0.003 0.000 0.310 117 G HA3 0.500 4.462 3.960 0.003 0.000 0.310 117 G C -0.723 174.228 174.900 0.085 0.000 1.292 117 G CA -0.169 44.975 45.100 0.074 0.000 0.811 117 G HN 0.844 nan 8.290 nan 0.000 0.482 118 T N -0.867 113.693 114.554 0.011 0.000 2.766 118 T HA 0.359 4.710 4.350 0.003 0.000 0.295 118 T C 1.741 176.455 174.700 0.023 0.000 1.024 118 T CA -0.227 61.890 62.100 0.028 0.000 1.018 118 T CB 0.858 69.736 68.868 0.016 0.000 1.002 118 T HN 0.391 nan 8.240 nan 0.000 0.532 119 L N 1.096 122.328 121.223 0.014 0.000 2.079 119 L HA 0.035 4.377 4.340 0.003 0.000 0.210 119 L C 3.019 179.896 176.870 0.013 0.000 1.081 119 L CA 1.725 56.569 54.840 0.006 0.000 0.752 119 L CB -1.141 40.920 42.059 0.002 0.000 0.896 119 L HN 1.006 nan 8.230 nan 0.000 0.433 120 G N -1.043 107.768 108.800 0.019 0.000 2.404 120 G HA2 -0.221 3.740 3.960 0.003 0.000 0.215 120 G HA3 -0.221 3.740 3.960 0.003 0.000 0.215 120 G C 1.589 176.503 174.900 0.023 0.000 1.174 120 G CA 1.219 46.329 45.100 0.017 0.000 0.780 120 G HN 0.279 nan 8.290 nan 0.000 0.537 121 T N 1.691 116.268 114.554 0.037 0.000 2.708 121 T HA -0.075 4.276 4.350 0.003 0.000 0.266 121 T C 2.356 177.101 174.700 0.074 0.000 1.037 121 T CA 0.931 63.068 62.100 0.061 0.000 1.146 121 T CB -0.084 68.841 68.868 0.095 0.000 0.865 121 T HN 0.078 nan 8.240 nan 0.000 0.435 122 I N 1.385 121.991 120.570 0.060 0.000 2.315 122 I HA -0.060 4.112 4.170 0.003 0.000 0.248 122 I C 2.362 178.499 176.117 0.034 0.000 1.117 122 I CA 1.264 62.595 61.300 0.052 0.000 1.404 122 I CB -1.063 36.953 38.000 0.028 0.000 1.071 122 I HN 0.265 nan 8.210 nan 0.000 0.419 123 K N 1.277 121.689 120.400 0.021 0.000 2.097 123 K HA -0.178 4.144 4.320 0.003 0.000 0.206 123 K C 2.245 178.850 176.600 0.009 0.000 1.049 123 K CA 1.868 58.161 56.287 0.010 0.000 0.933 123 K CB 0.036 32.537 32.500 0.002 0.000 0.717 123 K HN 0.378 nan 8.250 nan 0.000 0.442 124 S N -0.292 115.414 115.700 0.011 0.000 2.481 124 S HA 0.025 4.497 4.470 0.003 0.000 0.231 124 S C 1.238 175.841 174.600 0.006 0.000 0.996 124 S CA 0.793 58.994 58.200 0.001 0.000 0.942 124 S CB -0.099 63.097 63.200 -0.008 0.000 0.768 124 S HN 0.468 nan 8.310 nan 0.000 0.520 125 A N 0.244 123.080 122.820 0.026 0.000 2.829 125 A HA -0.247 4.075 4.320 0.003 0.000 0.267 125 A C 1.791 179.393 177.584 0.029 0.000 1.370 125 A CA 1.182 53.241 52.037 0.037 0.000 0.900 125 A CB -2.832 16.181 19.000 0.022 0.000 1.044 125 A HN 0.653 nan 8.150 nan 0.000 0.691 126 S N -1.874 113.826 115.700 -0.000 0.000 2.372 126 S HA -0.264 4.208 4.470 0.003 0.000 0.227 126 S C 1.515 176.052 174.600 -0.105 0.000 1.044 126 S CA 2.056 60.208 58.200 -0.080 0.000 1.050 126 S CB -0.451 62.655 63.200 -0.157 0.000 0.901 126 S HN 0.774 nan 8.310 nan 0.000 0.447 127 Y N 1.300 121.597 120.300 -0.006 0.000 2.200 127 Y HA -0.094 4.456 4.550 -0.000 0.000 0.290 127 Y C 2.692 178.591 175.900 -0.001 0.000 1.137 127 Y CA 1.492 59.590 58.100 -0.003 0.000 1.163 127 Y CB -0.208 38.252 38.460 0.000 0.000 0.988 127 Y HN 0.312 nan 8.280 nan 0.000 0.518 128 E N 0.611 120.906 120.200 0.158 0.000 2.058 128 E HA -0.228 4.123 4.350 0.003 0.000 0.194 128 E C 2.020 178.652 176.600 0.053 0.000 0.997 128 E CA 1.741 58.195 56.400 0.089 0.000 0.801 128 E CB -0.302 29.435 29.700 0.061 0.000 0.746 128 E HN 0.485 nan 8.360 nan 0.000 0.450 129 I N 0.924 121.512 120.570 0.030 0.000 2.226 129 I HA -0.260 3.911 4.170 0.003 0.000 0.245 129 I C 2.630 178.746 176.117 -0.000 0.000 1.100 129 I CA 0.997 62.301 61.300 0.007 0.000 1.374 129 I CB -0.389 37.605 38.000 -0.010 0.000 1.057 129 I HN 0.187 nan 8.210 nan 0.000 0.413 130 A N 1.231 124.044 122.820 -0.012 0.000 1.858 130 A HA -0.168 4.153 4.320 0.003 0.000 0.216 130 A C 2.302 179.896 177.584 0.016 0.000 1.190 130 A CA 1.539 53.564 52.037 -0.020 0.000 0.617 130 A CB -0.847 18.111 19.000 -0.071 0.000 0.827 130 A HN 0.365 nan 8.150 nan 0.000 0.443 131 I N -0.575 120.025 120.570 0.051 0.000 2.286 131 I HA -0.229 3.943 4.170 0.003 0.000 0.248 131 I C 2.157 178.294 176.117 0.033 0.000 1.115 131 I CA 1.179 62.511 61.300 0.055 0.000 1.392 131 I CB -0.209 37.837 38.000 0.077 0.000 1.065 131 I HN 0.155 nan 8.210 nan 0.000 0.418 132 K N 0.678 121.095 120.400 0.028 0.000 2.283 132 K HA -0.061 4.261 4.320 0.003 0.000 0.202 132 K C 2.139 178.746 176.600 0.011 0.000 1.048 132 K CA 1.457 57.755 56.287 0.019 0.000 0.948 132 K CB -0.380 32.130 32.500 0.017 0.000 0.742 132 K HN 0.416 nan 8.250 nan 0.000 0.458 133 S N 0.056 115.760 115.700 0.008 0.000 2.561 133 S HA 0.029 4.501 4.470 0.003 0.000 0.225 133 S C 1.527 176.129 174.600 0.003 0.000 0.977 133 S CA 0.543 58.744 58.200 0.001 0.000 0.926 133 S CB 0.159 63.356 63.200 -0.006 0.000 0.769 133 S HN 0.239 nan 8.310 nan 0.000 0.533 134 K N 0.610 121.014 120.400 0.008 0.000 2.325 134 K HA 0.479 4.801 4.320 0.003 0.000 0.203 134 K C 0.265 176.872 176.600 0.010 0.000 1.128 134 K CA 0.644 56.936 56.287 0.008 0.000 0.931 134 K CB 0.574 33.081 32.500 0.012 0.000 1.125 134 K HN 0.249 nan 8.250 nan 0.000 0.487 135 A N 2.229 125.057 122.820 0.014 0.000 2.984 135 A HA 0.274 4.595 4.320 0.003 0.000 0.320 135 A C -2.347 175.245 177.584 0.014 0.000 1.142 135 A CA -1.088 50.957 52.037 0.013 0.000 0.772 135 A CB 0.554 19.563 19.000 0.015 0.000 1.195 135 A HN -0.060 nan 8.150 nan 0.000 0.459 136 P HA -0.186 nan 4.420 nan 0.000 0.223 136 P C 1.338 178.645 177.300 0.012 0.000 1.144 136 P CA 1.662 64.769 63.100 0.012 0.000 0.783 136 P CB 0.249 31.955 31.700 0.009 0.000 0.771 137 A N -0.173 122.654 122.820 0.011 0.000 2.066 137 A HA -0.016 4.306 4.320 0.003 0.000 0.218 137 A C 1.462 179.053 177.584 0.012 0.000 1.157 137 A CA 0.270 52.314 52.037 0.011 0.000 0.670 137 A CB -1.034 17.972 19.000 0.010 0.000 0.804 137 A HN 0.173 nan 8.150 nan 0.000 0.453 138 I N 1.240 121.819 120.570 0.014 0.000 2.533 138 I HA 0.020 4.191 4.170 0.003 0.000 0.284 138 I C -0.008 176.118 176.117 0.016 0.000 1.109 138 I CA 0.061 61.370 61.300 0.016 0.000 1.412 138 I CB 0.684 38.696 38.000 0.019 0.000 1.396 138 I HN 0.285 nan 8.210 nan 0.000 0.543 139 E N 5.560 125.769 120.200 0.014 0.000 2.152 139 E HA 0.289 4.641 4.350 0.003 0.000 0.285 139 E C -0.997 175.611 176.600 0.013 0.000 1.043 139 E CA -0.447 55.961 56.400 0.013 0.000 0.839 139 E CB 1.499 31.206 29.700 0.011 0.000 1.069 139 E HN 0.302 nan 8.360 nan 0.000 0.399 140 V N 3.612 123.536 119.914 0.016 0.000 2.394 140 V HA 0.222 4.344 4.120 0.003 0.000 0.282 140 V C 0.122 176.223 176.094 0.011 0.000 1.031 140 V CA -0.516 61.794 62.300 0.017 0.000 0.881 140 V CB 1.757 33.599 31.823 0.032 0.000 0.982 140 V HN 0.646 nan 8.190 nan 0.000 0.451 141 T N 3.769 118.325 114.554 0.003 0.000 2.772 141 T HA 0.413 4.765 4.350 0.003 0.000 0.288 141 T C -0.035 174.660 174.700 -0.008 0.000 0.994 141 T CA -0.264 61.835 62.100 -0.002 0.000 0.951 141 T CB 1.073 69.938 68.868 -0.005 0.000 0.933 141 T HN 0.643 nan 8.240 nan 0.000 0.447 142 S N 2.874 118.572 115.700 -0.003 0.000 2.549 142 S HA 0.788 5.259 4.470 0.003 0.000 0.297 142 S C -0.927 173.665 174.600 -0.013 0.000 1.115 142 S CA -0.772 57.424 58.200 -0.006 0.000 1.059 142 S CB 1.265 64.474 63.200 0.015 0.000 1.046 142 S HN 0.598 nan 8.310 nan 0.000 0.506 143 L N 2.300 123.510 121.223 -0.022 0.000 2.543 143 L HA 0.748 5.090 4.340 0.003 0.000 0.265 143 L C -0.720 176.120 176.870 -0.050 0.000 0.945 143 L CA -0.331 54.486 54.840 -0.039 0.000 0.869 143 L CB 1.266 43.294 42.059 -0.052 0.000 1.294 143 L HN 0.723 nan 8.230 nan 0.000 0.405 144 A N 3.637 126.423 122.820 -0.058 0.000 2.331 144 A HA 0.601 4.923 4.320 0.003 0.000 0.283 144 A C -0.281 177.206 177.584 -0.163 0.000 1.142 144 A CA -0.277 51.722 52.037 -0.063 0.000 0.812 144 A CB 0.280 19.256 19.000 -0.039 0.000 1.074 144 A HN 0.859 nan 8.150 nan 0.000 0.497 145 C N 4.867 124.030 119.300 -0.228 0.000 3.169 145 C HA 0.327 4.789 4.460 0.003 0.000 0.232 145 C C -1.050 173.738 174.990 -0.336 0.000 1.316 145 C CA -0.710 57.967 59.018 -0.569 0.000 1.545 145 C CB 0.079 26.946 27.740 -1.456 0.000 1.785 145 C HN 0.810 nan 8.230 nan 0.000 0.454 146 P HA -0.162 nan 4.420 nan 0.000 0.219 146 P C 1.012 178.312 177.300 0.001 0.000 1.146 146 P CA 1.466 64.538 63.100 -0.045 0.000 0.808 146 P CB 0.312 31.992 31.700 -0.033 0.000 0.779 147 K N -1.404 118.992 120.400 -0.006 0.000 2.418 147 K HA 0.087 4.409 4.320 0.003 0.000 0.195 147 K C 2.087 178.850 176.600 0.271 0.000 1.035 147 K CA 0.425 56.778 56.287 0.111 0.000 1.003 147 K CB -0.295 32.276 32.500 0.119 0.000 0.793 147 K HN 0.223 nan 8.250 nan 0.000 0.494 148 F N 0.278 120.203 119.950 -0.042 0.000 2.084 148 F HA -0.230 4.298 4.527 0.003 0.000 0.296 148 F C 2.291 178.106 175.800 0.025 0.000 1.111 148 F CA 0.348 58.306 58.000 -0.070 0.000 1.224 148 F CB -0.217 38.589 39.000 -0.323 0.000 0.991 148 F HN -0.220 nan 8.300 nan 0.000 0.471 149 V N 0.727 120.793 119.914 0.253 0.000 2.287 149 V HA -0.238 3.883 4.120 0.003 0.000 0.248 149 V C -0.678 175.423 176.094 0.012 0.000 1.053 149 V CA 2.099 64.397 62.300 -0.003 0.000 1.027 149 V CB -1.712 29.968 31.823 -0.237 0.000 0.646 149 V HN 0.158 nan 8.190 nan 0.000 0.447 150 P HA -0.161 nan 4.420 nan 0.000 0.215 150 P C 1.846 179.187 177.300 0.067 0.000 1.153 150 P CA 1.714 64.845 63.100 0.053 0.000 0.853 150 P CB -0.177 31.556 31.700 0.055 0.000 0.788 151 I N -4.523 116.092 120.570 0.075 0.000 2.676 151 I HA -0.092 4.080 4.170 0.003 0.000 0.259 151 I C 1.629 177.808 176.117 0.104 0.000 1.194 151 I CA 1.083 62.422 61.300 0.064 0.000 1.473 151 I CB -0.809 37.211 38.000 0.034 0.000 1.096 151 I HN -0.202 nan 8.210 nan 0.000 0.443 152 V N 1.439 121.427 119.914 0.123 0.000 2.379 152 V HA -0.095 4.027 4.120 0.003 0.000 0.243 152 V C 2.649 178.845 176.094 0.170 0.000 1.035 152 V CA 1.535 63.934 62.300 0.165 0.000 1.035 152 V CB -0.615 31.276 31.823 0.113 0.000 0.673 152 V HN 0.353 nan 8.190 nan 0.000 0.457 153 E N 1.106 121.394 120.200 0.146 0.000 2.153 153 E HA -0.151 4.200 4.350 0.003 0.000 0.194 153 E C 2.275 178.934 176.600 0.099 0.000 0.988 153 E CA 1.641 58.118 56.400 0.128 0.000 0.811 153 E CB -0.314 29.456 29.700 0.116 0.000 0.746 153 E HN 0.730 nan 8.360 nan 0.000 0.466 154 S N 0.302 116.053 115.700 0.085 0.000 2.650 154 S HA -0.025 4.446 4.470 0.003 0.000 0.219 154 S C 0.657 175.283 174.600 0.043 0.000 0.960 154 S CA 0.292 58.526 58.200 0.057 0.000 0.925 154 S CB -0.590 62.635 63.200 0.041 0.000 0.775 154 S HN 0.375 nan 8.310 nan 0.000 0.525 155 N N 0.885 119.634 118.700 0.082 0.000 2.758 155 N HA -0.202 4.540 4.740 0.003 0.000 0.248 155 N C -0.155 175.283 175.510 -0.120 0.000 1.076 155 N CA 0.666 53.739 53.050 0.038 0.000 0.696 155 N CB -0.905 37.581 38.487 -0.001 0.000 0.979 155 N HN 0.714 nan 8.380 nan 0.000 0.550 156 Q N -0.597 119.166 119.800 -0.062 0.000 2.135 156 Q HA 0.040 4.382 4.340 0.003 0.000 0.222 156 Q C 0.636 176.566 176.000 -0.116 0.000 0.808 156 Q CA -0.247 55.485 55.803 -0.119 0.000 1.049 156 Q CB 0.120 28.832 28.738 -0.043 0.000 1.168 156 Q HN 0.687 nan 8.270 nan 0.000 0.483 157 Y N -0.963 119.301 120.300 -0.059 0.000 2.651 157 Y HA -0.004 4.548 4.550 0.003 0.000 0.296 157 Y C 1.335 177.198 175.900 -0.062 0.000 1.150 157 Y CA 0.520 58.570 58.100 -0.084 0.000 1.348 157 Y CB -0.120 38.271 38.460 -0.114 0.000 0.983 157 Y HN -0.083 nan 8.280 nan 0.000 0.555 158 R N 0.520 120.891 120.500 -0.216 0.000 2.476 158 R HA 0.186 4.528 4.340 0.003 0.000 0.276 158 R C 0.699 176.939 176.300 -0.099 0.000 0.941 158 R CA 0.402 56.435 56.100 -0.112 0.000 1.088 158 R CB 0.417 30.624 30.300 -0.155 0.000 1.216 158 R HN 0.374 nan 8.270 nan 0.000 0.533 159 S N -0.777 114.857 115.700 -0.110 0.000 2.641 159 S HA 0.078 4.549 4.470 0.003 0.000 0.261 159 S C 1.182 175.749 174.600 -0.054 0.000 1.257 159 S CA -0.446 57.707 58.200 -0.079 0.000 0.983 159 S CB 1.678 64.832 63.200 -0.077 0.000 0.990 159 S HN -0.027 nan 8.310 nan 0.000 0.572 160 S N -0.468 115.206 115.700 -0.043 0.000 2.436 160 S HA -0.078 4.393 4.470 0.003 0.000 0.228 160 S C 1.842 176.425 174.600 -0.030 0.000 1.014 160 S CA 0.846 59.026 58.200 -0.032 0.000 0.950 160 S CB -1.057 62.127 63.200 -0.026 0.000 0.784 160 S HN 0.877 nan 8.310 nan 0.000 0.504 161 V N 0.421 120.317 119.914 -0.030 0.000 2.515 161 V HA 0.080 4.202 4.120 0.003 0.000 0.250 161 V C 2.377 178.453 176.094 -0.030 0.000 1.058 161 V CA 1.610 63.897 62.300 -0.022 0.000 1.064 161 V CB -1.521 30.292 31.823 -0.016 0.000 0.675 161 V HN 0.422 nan 8.190 nan 0.000 0.461 162 A N 0.434 123.227 122.820 -0.046 0.000 1.930 162 A HA -0.162 4.159 4.320 0.003 0.000 0.217 162 A C 2.405 179.932 177.584 -0.094 0.000 1.175 162 A CA 2.025 54.015 52.037 -0.078 0.000 0.627 162 A CB -0.607 18.345 19.000 -0.080 0.000 0.815 162 A HN 0.625 nan 8.150 nan 0.000 0.443 163 K N -0.000 120.362 120.400 -0.064 0.000 2.057 163 K HA -0.188 4.133 4.320 0.003 0.000 0.207 163 K C 2.176 178.753 176.600 -0.038 0.000 1.049 163 K CA 1.770 58.024 56.287 -0.055 0.000 0.931 163 K CB -0.173 32.306 32.500 -0.035 0.000 0.714 163 K HN 0.468 nan 8.250 nan 0.000 0.440 164 K N 0.789 121.175 120.400 -0.023 0.000 2.025 164 K HA -0.121 4.200 4.320 0.003 0.000 0.207 164 K C 2.083 178.690 176.600 0.011 0.000 1.049 164 K CA 1.512 57.796 56.287 -0.005 0.000 0.933 164 K CB -0.124 32.376 32.500 -0.001 0.000 0.714 164 K HN 0.134 nan 8.250 nan 0.000 0.438 165 I N 0.918 121.496 120.570 0.013 0.000 2.179 165 I HA -0.280 3.892 4.170 0.003 0.000 0.242 165 I C 2.287 178.480 176.117 0.127 0.000 1.088 165 I CA 1.001 62.341 61.300 0.066 0.000 1.357 165 I CB -0.239 37.803 38.000 0.071 0.000 1.051 165 I HN 0.005 nan 8.210 nan 0.000 0.409 166 V N 1.077 120.988 119.914 -0.006 0.000 2.295 166 V HA -0.302 3.820 4.120 0.003 0.000 0.246 166 V C 2.729 178.876 176.094 0.087 0.000 1.049 166 V CA 2.048 64.338 62.300 -0.016 0.000 1.024 166 V CB -1.072 30.582 31.823 -0.281 0.000 0.648 166 V HN 0.503 nan 8.190 nan 0.000 0.447 167 A N -0.366 122.472 122.820 0.029 0.000 1.877 167 A HA -0.194 4.128 4.320 0.003 0.000 0.216 167 A C 2.209 179.821 177.584 0.046 0.000 1.186 167 A CA 1.666 53.722 52.037 0.032 0.000 0.620 167 A CB -0.434 18.573 19.000 0.013 0.000 0.822 167 A HN 0.523 nan 8.150 nan 0.000 0.443 168 E N -0.294 119.935 120.200 0.049 0.000 2.051 168 E HA -0.130 4.222 4.350 0.003 0.000 0.192 168 E C 2.187 178.814 176.600 0.045 0.000 0.991 168 E CA 1.776 58.201 56.400 0.041 0.000 0.799 168 E CB -1.040 28.683 29.700 0.037 0.000 0.748 168 E HN 0.583 nan 8.360 nan 0.000 0.449 169 T N 2.143 116.746 114.554 0.081 0.000 2.674 169 T HA -0.073 4.278 4.350 0.003 0.000 0.265 169 T C 1.967 176.680 174.700 0.021 0.000 1.039 169 T CA 0.866 62.988 62.100 0.037 0.000 1.150 169 T CB -0.233 68.654 68.868 0.031 0.000 0.864 169 T HN 0.101 nan 8.240 nan 0.000 0.427 170 L N 1.367 122.640 121.223 0.082 0.000 2.622 170 L HA 0.012 4.354 4.340 0.003 0.000 0.233 170 L C 2.574 179.462 176.870 0.029 0.000 1.156 170 L CA 0.442 55.314 54.840 0.055 0.000 0.866 170 L CB -0.526 41.586 42.059 0.088 0.000 0.980 170 L HN 0.238 nan 8.230 nan 0.000 0.448 171 Q N 1.190 121.006 119.800 0.026 0.000 2.234 171 Q HA -0.180 4.162 4.340 0.003 0.000 0.206 171 Q C 2.221 178.227 176.000 0.011 0.000 0.980 171 Q CA 1.788 57.602 55.803 0.018 0.000 0.869 171 Q CB -0.129 28.619 28.738 0.016 0.000 0.912 171 Q HN 0.466 nan 8.270 nan 0.000 0.436 172 A N -0.438 122.384 122.820 0.003 0.000 2.070 172 A HA -0.069 4.253 4.320 0.003 0.000 0.220 172 A C 1.669 179.253 177.584 -0.001 0.000 1.159 172 A CA 1.110 53.145 52.037 -0.003 0.000 0.656 172 A CB -0.370 18.620 19.000 -0.016 0.000 0.800 172 A HN 0.446 nan 8.150 nan 0.000 0.453 173 L N -0.541 120.684 121.223 0.003 0.000 2.585 173 L HA 0.067 4.408 4.340 0.003 0.000 0.226 173 L C 0.279 177.157 176.870 0.014 0.000 1.113 173 L CA -0.330 54.513 54.840 0.005 0.000 0.876 173 L CB -0.198 41.862 42.059 0.002 0.000 1.072 173 L HN 0.304 nan 8.230 nan 0.000 0.468 174 Q N 1.173 120.984 119.800 0.019 0.000 2.364 174 Q HA 0.151 4.492 4.340 0.003 0.000 0.267 174 Q C 0.758 176.774 176.000 0.027 0.000 0.999 174 Q CA 0.100 55.919 55.803 0.028 0.000 0.886 174 Q CB 1.192 29.945 28.738 0.026 0.000 1.243 174 Q HN 0.241 nan 8.270 nan 0.000 0.415 175 L N 1.040 122.286 121.223 0.038 0.000 3.717 175 L HA -0.281 4.061 4.340 0.003 0.000 0.414 175 L C 0.879 177.766 176.870 0.028 0.000 1.228 175 L CA 0.447 55.307 54.840 0.034 0.000 0.918 175 L CB -0.840 41.233 42.059 0.023 0.000 1.865 175 L HN 0.568 nan 8.230 nan 0.000 0.922 176 K N 0.196 120.613 120.400 0.029 0.000 2.353 176 K HA 0.259 4.581 4.320 0.003 0.000 0.195 176 K C 1.508 178.123 176.600 0.025 0.000 1.031 176 K CA 0.865 57.164 56.287 0.021 0.000 1.079 176 K CB 0.906 33.414 32.500 0.013 0.000 0.857 176 K HN 0.559 nan 8.250 nan 0.000 0.535 177 G N 2.137 110.961 108.800 0.039 0.000 2.143 177 G HA2 -0.255 3.707 3.960 0.003 0.000 0.248 177 G HA3 -0.255 3.707 3.960 0.003 0.000 0.248 177 G C 0.070 174.992 174.900 0.038 0.000 0.991 177 G CA 0.077 45.206 45.100 0.047 0.000 0.689 177 G HN 0.210 nan 8.290 nan 0.000 0.522 178 L N 0.838 122.072 121.223 0.019 0.000 2.410 178 L HA 0.381 4.722 4.340 0.003 0.000 0.273 178 L C 1.269 178.115 176.870 -0.041 0.000 1.152 178 L CA 0.198 55.033 54.840 -0.009 0.000 0.855 178 L CB 0.641 42.686 42.059 -0.023 0.000 1.129 178 L HN 0.334 nan 8.230 nan 0.000 0.463 179 D N -0.637 119.740 120.400 -0.037 0.000 2.433 179 D HA 0.054 4.695 4.640 0.003 0.000 0.211 179 D C 0.029 176.286 176.300 -0.072 0.000 1.114 179 D CA -0.042 53.920 54.000 -0.062 0.000 0.837 179 D CB 0.665 41.464 40.800 -0.002 0.000 0.984 179 D HN 0.404 nan 8.370 nan 0.000 0.505 180 T N 0.670 115.190 114.554 -0.056 0.000 3.032 180 T HA 0.482 4.834 4.350 0.003 0.000 0.312 180 T C -1.623 173.051 174.700 -0.044 0.000 1.078 180 T CA -0.660 61.414 62.100 -0.044 0.000 1.028 180 T CB 2.090 70.946 68.868 -0.021 0.000 1.091 180 T HN 0.060 nan 8.240 nan 0.000 0.457 181 L N 4.039 125.236 121.223 -0.043 0.000 2.404 181 L HA 0.656 4.998 4.340 0.003 0.000 0.272 181 L C -1.218 175.627 176.870 -0.042 0.000 0.980 181 L CA -0.627 54.189 54.840 -0.041 0.000 0.836 181 L CB 0.983 43.024 42.059 -0.030 0.000 1.238 181 L HN 0.685 nan 8.230 nan 0.000 0.408 182 I N 5.744 126.262 120.570 -0.086 0.000 2.371 182 I HA 0.191 4.362 4.170 0.003 0.000 0.290 182 I C -0.125 175.931 176.117 -0.102 0.000 1.028 182 I CA -0.331 60.891 61.300 -0.130 0.000 1.345 182 I CB 0.924 38.739 38.000 -0.309 0.000 1.407 182 I HN 0.473 nan 8.210 nan 0.000 0.501 183 L N 6.901 128.113 121.223 -0.017 0.000 2.375 183 L HA 0.223 4.565 4.340 0.003 0.000 0.276 183 L C 1.345 178.204 176.870 -0.018 0.000 1.162 183 L CA -0.165 54.731 54.840 0.093 0.000 0.991 183 L CB 0.199 42.340 42.059 0.136 0.000 1.315 183 L HN 0.806 nan 8.230 nan 0.000 0.431 184 G N 1.464 110.193 108.800 -0.118 0.000 3.279 184 G HA2 0.063 4.025 3.960 0.003 0.000 0.230 184 G HA3 0.063 4.025 3.960 0.003 0.000 0.230 184 G C 0.080 174.899 174.900 -0.136 0.000 1.230 184 G CA -0.046 44.949 45.100 -0.175 0.000 0.891 184 G HN 0.590 nan 8.290 nan 0.000 0.518 185 C N 0.608 119.674 119.300 -0.390 0.000 2.481 185 C HA 0.528 4.990 4.460 0.003 0.000 0.324 185 C C 1.885 176.662 174.990 -0.354 0.000 1.170 185 C CA 0.103 58.772 59.018 -0.581 0.000 1.361 185 C CB 0.714 27.526 27.740 -1.547 0.000 1.977 185 C HN 0.402 nan 8.230 nan 0.000 0.459 186 T N 0.996 115.467 114.554 -0.137 0.000 2.977 186 T HA -0.162 4.189 4.350 0.003 0.000 0.271 186 T C 1.084 175.706 174.700 -0.130 0.000 1.105 186 T CA 1.790 63.837 62.100 -0.089 0.000 1.116 186 T CB -0.485 68.346 68.868 -0.062 0.000 0.878 186 T HN 0.911 nan 8.240 nan 0.000 0.509 187 H N -0.349 118.623 119.070 -0.163 0.000 2.470 187 H HA 0.161 4.718 4.556 0.002 0.000 0.289 187 H C 1.637 176.986 175.328 0.034 0.000 1.033 187 H CA 1.013 57.004 56.048 -0.094 0.000 1.331 187 H CB -0.308 29.464 29.762 0.018 0.000 1.414 187 H HN 0.324 nan 8.280 nan 0.000 0.545 188 Y N 0.015 120.340 120.300 0.041 0.000 2.207 188 Y HA -0.073 4.478 4.550 0.002 0.000 0.287 188 Y C -0.594 175.256 175.900 -0.083 0.000 1.156 188 Y CA 0.129 58.234 58.100 0.008 0.000 1.182 188 Y CB -1.771 36.748 38.460 0.099 0.000 0.979 188 Y HN 0.290 nan 8.280 nan 0.000 0.521 189 P HA -0.128 nan 4.420 nan 0.000 0.221 189 P C 1.503 178.745 177.300 -0.096 0.000 1.145 189 P CA 1.164 64.287 63.100 0.038 0.000 0.795 189 P CB -0.126 31.623 31.700 0.082 0.000 0.775 190 L N -2.000 118.940 121.223 -0.472 0.000 2.362 190 L HA -0.075 4.267 4.340 0.003 0.000 0.219 190 L C 1.784 178.432 176.870 -0.370 0.000 1.134 190 L CA 1.354 55.609 54.840 -0.976 0.000 0.807 190 L CB -0.555 40.650 42.059 -1.423 0.000 0.927 190 L HN -0.029 nan 8.230 nan 0.000 0.447 191 L N -1.712 119.403 121.223 -0.180 0.000 2.769 191 L HA 0.157 4.499 4.340 0.003 0.000 0.240 191 L C 2.160 178.994 176.870 -0.061 0.000 1.163 191 L CA -0.097 54.671 54.840 -0.119 0.000 0.962 191 L CB -0.124 41.763 42.059 -0.288 0.000 1.258 191 L HN 0.099 nan 8.230 nan 0.000 0.513 192 R N 1.611 122.121 120.500 0.017 0.000 2.112 192 R HA -0.198 4.144 4.340 0.003 0.000 0.242 192 R C -0.570 175.750 176.300 0.032 0.000 1.137 192 R CA 2.198 58.325 56.100 0.045 0.000 0.944 192 R CB -0.954 29.407 30.300 0.101 0.000 0.857 192 R HN 0.177 nan 8.270 nan 0.000 0.435 193 P HA -0.130 nan 4.420 nan 0.000 0.216 193 P C 1.179 178.483 177.300 0.008 0.000 1.150 193 P CA 1.125 64.247 63.100 0.037 0.000 0.837 193 P CB 0.077 31.811 31.700 0.057 0.000 0.786 194 V N -0.563 119.342 119.914 -0.015 0.000 2.323 194 V HA -0.195 3.927 4.120 0.003 0.000 0.244 194 V C 2.333 178.391 176.094 -0.059 0.000 1.041 194 V CA 1.499 63.770 62.300 -0.048 0.000 1.025 194 V CB -1.036 30.729 31.823 -0.096 0.000 0.656 194 V HN 0.044 nan 8.190 nan 0.000 0.451 195 I N -0.036 120.488 120.570 -0.077 0.000 2.226 195 I HA -0.302 3.869 4.170 0.003 0.000 0.245 195 I C 2.662 178.769 176.117 -0.017 0.000 1.100 195 I CA 1.745 63.012 61.300 -0.055 0.000 1.374 195 I CB -0.338 37.632 38.000 -0.049 0.000 1.057 195 I HN 0.348 nan 8.210 nan 0.000 0.413 196 Q N 1.300 121.096 119.800 -0.007 0.000 2.084 196 Q HA -0.200 4.142 4.340 0.003 0.000 0.202 196 Q C 1.944 177.949 176.000 0.009 0.000 0.978 196 Q CA 1.776 57.580 55.803 0.002 0.000 0.844 196 Q CB -0.116 28.629 28.738 0.012 0.000 0.898 196 Q HN 0.399 nan 8.270 nan 0.000 0.426 197 N N -0.725 117.979 118.700 0.007 0.000 2.120 197 N HA -0.124 4.618 4.740 0.003 0.000 0.188 197 N C 1.691 177.211 175.510 0.017 0.000 1.024 197 N CA 1.514 54.572 53.050 0.013 0.000 0.852 197 N CB -0.259 38.231 38.487 0.005 0.000 1.003 197 N HN 0.146 nan 8.380 nan 0.000 0.424 198 V N 1.439 121.358 119.914 0.008 0.000 2.307 198 V HA -0.120 4.002 4.120 0.003 0.000 0.245 198 V C 1.432 177.543 176.094 0.028 0.000 1.045 198 V CA 1.075 63.384 62.300 0.015 0.000 1.024 198 V CB -0.206 31.622 31.823 0.008 0.000 0.651 198 V HN 0.211 nan 8.190 nan 0.000 0.449 199 M N -0.331 119.280 119.600 0.018 0.000 2.114 199 M HA 0.365 4.846 4.480 0.003 0.000 0.280 199 M C 0.730 177.054 176.300 0.040 0.000 1.209 199 M CA 0.221 55.527 55.300 0.010 0.000 1.044 199 M CB -0.232 32.347 32.600 -0.035 0.000 1.404 199 M HN 0.227 nan 8.290 nan 0.000 0.499 200 G N -0.329 108.505 108.800 0.055 0.000 2.547 200 G HA2 0.325 4.286 3.960 0.003 0.000 0.291 200 G HA3 0.325 4.286 3.960 0.003 0.000 0.291 200 G C 0.385 175.370 174.900 0.142 0.000 1.211 200 G CA -0.534 44.713 45.100 0.245 0.000 0.950 200 G HN 0.703 nan 8.290 nan 0.000 0.504 201 S N -0.290 115.530 115.700 0.200 0.000 2.555 201 S HA -0.071 4.401 4.470 0.003 0.000 0.230 201 S C 1.791 176.468 174.600 0.129 0.000 0.978 201 S CA 0.794 59.059 58.200 0.110 0.000 0.934 201 S CB -0.268 62.983 63.200 0.085 0.000 0.766 201 S HN 0.762 nan 8.310 nan 0.000 0.533 202 H N -0.357 118.717 119.070 0.008 0.000 2.551 202 H HA 0.244 4.801 4.556 0.003 0.000 0.266 202 H C 0.279 175.613 175.328 0.009 0.000 0.964 202 H CA 0.039 56.091 56.048 0.008 0.000 1.180 202 H CB -0.666 29.100 29.762 0.007 0.000 1.408 202 H HN 0.123 nan 8.280 nan 0.000 0.563 203 V N 2.955 122.620 119.914 -0.416 0.000 2.406 203 V HA 0.115 4.237 4.120 0.003 0.000 0.272 203 V C 0.289 176.308 176.094 -0.125 0.000 1.043 203 V CA -0.384 61.725 62.300 -0.318 0.000 0.915 203 V CB 1.283 32.904 31.823 -0.336 0.000 0.988 203 V HN 0.285 nan 8.190 nan 0.000 0.466 204 T N 7.074 121.581 114.554 -0.079 0.000 2.761 204 T HA 0.382 4.734 4.350 0.003 0.000 0.296 204 T C -0.177 174.506 174.700 -0.028 0.000 0.934 204 T CA -0.242 61.837 62.100 -0.035 0.000 1.091 204 T CB 0.408 69.266 68.868 -0.017 0.000 0.896 204 T HN 0.199 nan 8.240 nan 0.000 0.515 205 L N 4.752 125.968 121.223 -0.012 0.000 2.326 205 L HA 0.425 4.767 4.340 0.003 0.000 0.278 205 L C 0.012 176.889 176.870 0.012 0.000 1.092 205 L CA -0.347 54.493 54.840 0.001 0.000 0.810 205 L CB 0.782 42.849 42.059 0.014 0.000 1.153 205 L HN 0.521 nan 8.230 nan 0.000 0.439 206 I N 3.137 123.714 120.570 0.012 0.000 2.355 206 I HA 0.178 4.350 4.170 0.003 0.000 0.288 206 I C -0.104 176.034 176.117 0.034 0.000 0.999 206 I CA -0.534 60.779 61.300 0.021 0.000 1.163 206 I CB 1.442 39.450 38.000 0.014 0.000 1.316 206 I HN 0.488 nan 8.210 nan 0.000 0.454 207 D N 4.785 125.213 120.400 0.047 0.000 2.468 207 D HA 0.185 4.826 4.640 0.003 0.000 0.218 207 D C 0.955 177.293 176.300 0.063 0.000 1.155 207 D CA 0.045 54.081 54.000 0.060 0.000 0.924 207 D CB 1.066 41.907 40.800 0.068 0.000 1.029 207 D HN 0.378 nan 8.370 nan 0.000 0.515 208 S N 2.035 117.779 115.700 0.074 0.000 2.370 208 S HA -0.132 4.339 4.470 0.003 0.000 0.226 208 S C 1.980 176.625 174.600 0.074 0.000 1.033 208 S CA 1.261 59.521 58.200 0.100 0.000 1.011 208 S CB -0.141 63.165 63.200 0.177 0.000 0.852 208 S HN 0.697 nan 8.310 nan 0.000 0.457 209 G N 1.385 110.222 108.800 0.062 0.000 2.446 209 G HA2 -0.133 3.829 3.960 0.003 0.000 0.217 209 G HA3 -0.133 3.829 3.960 0.003 0.000 0.217 209 G C 1.569 176.501 174.900 0.053 0.000 1.168 209 G CA 1.036 46.166 45.100 0.051 0.000 0.771 209 G HN 0.598 nan 8.290 nan 0.000 0.551 210 A N 0.564 123.418 122.820 0.057 0.000 1.902 210 A HA 0.000 4.322 4.320 0.003 0.000 0.217 210 A C 2.224 179.834 177.584 0.044 0.000 1.181 210 A CA 1.879 53.947 52.037 0.052 0.000 0.623 210 A CB -0.301 18.732 19.000 0.055 0.000 0.818 210 A HN 0.293 nan 8.150 nan 0.000 0.443 211 E N -0.170 120.058 120.200 0.046 0.000 2.153 211 E HA -0.127 4.225 4.350 0.003 0.000 0.194 211 E C 1.989 178.611 176.600 0.036 0.000 0.988 211 E CA 1.595 58.019 56.400 0.041 0.000 0.811 211 E CB -0.769 28.960 29.700 0.048 0.000 0.746 211 E HN 0.613 nan 8.360 nan 0.000 0.466 212 T N 1.058 115.634 114.554 0.037 0.000 2.881 212 T HA -0.081 4.271 4.350 0.003 0.000 0.270 212 T C 2.114 176.832 174.700 0.030 0.000 1.068 212 T CA 0.831 62.949 62.100 0.030 0.000 1.131 212 T CB -0.126 68.759 68.868 0.028 0.000 0.871 212 T HN -0.009 nan 8.240 nan 0.000 0.479 213 V N 1.568 121.502 119.914 0.033 0.000 2.392 213 V HA -0.132 3.989 4.120 0.003 0.000 0.249 213 V C 2.840 178.954 176.094 0.033 0.000 1.059 213 V CA 1.899 64.218 62.300 0.033 0.000 1.051 213 V CB -1.347 30.494 31.823 0.031 0.000 0.658 213 V HN 0.588 nan 8.190 nan 0.000 0.455 214 G N -0.541 108.277 108.800 0.031 0.000 2.418 214 G HA2 -0.300 3.662 3.960 0.003 0.000 0.217 214 G HA3 -0.300 3.662 3.960 0.003 0.000 0.217 214 G C 1.532 176.452 174.900 0.033 0.000 1.158 214 G CA 0.973 46.091 45.100 0.030 0.000 0.771 214 G HN 0.597 nan 8.290 nan 0.000 0.545 215 E N -0.013 120.205 120.200 0.030 0.000 2.047 215 E HA -0.094 4.257 4.350 0.003 0.000 0.191 215 E C 2.624 179.252 176.600 0.047 0.000 0.987 215 E CA 1.026 57.444 56.400 0.030 0.000 0.799 215 E CB -0.121 29.591 29.700 0.020 0.000 0.752 215 E HN 0.210 nan 8.360 nan 0.000 0.449 216 V N 0.960 120.902 119.914 0.046 0.000 2.282 216 V HA -0.304 3.818 4.120 0.003 0.000 0.249 216 V C 2.559 178.697 176.094 0.073 0.000 1.057 216 V CA 2.006 64.341 62.300 0.058 0.000 1.032 216 V CB -0.805 31.046 31.823 0.045 0.000 0.645 216 V HN 0.382 nan 8.190 nan 0.000 0.447 217 S N 0.441 116.177 115.700 0.060 0.000 2.370 217 S HA -0.296 4.176 4.470 0.003 0.000 0.226 217 S C 2.049 176.695 174.600 0.076 0.000 1.033 217 S CA 2.463 60.701 58.200 0.063 0.000 1.011 217 S CB -0.349 62.880 63.200 0.049 0.000 0.852 217 S HN 0.662 nan 8.310 nan 0.000 0.457 218 M N 0.764 120.408 119.600 0.072 0.000 2.319 218 M HA 0.226 4.708 4.480 0.003 0.000 0.265 218 M C 1.720 178.096 176.300 0.127 0.000 1.068 218 M CA 1.510 56.859 55.300 0.081 0.000 1.118 218 M CB -0.673 31.959 32.600 0.054 0.000 1.395 218 M HN 0.296 nan 8.290 nan 0.000 0.435 219 L N -0.197 121.114 121.223 0.147 0.000 2.141 219 L HA -0.088 4.254 4.340 0.003 0.000 0.209 219 L C 2.389 179.455 176.870 0.327 0.000 1.094 219 L CA 0.939 55.936 54.840 0.263 0.000 0.763 219 L CB -0.701 41.511 42.059 0.255 0.000 0.908 219 L HN 0.410 nan 8.230 nan 0.000 0.437 220 L N -0.559 120.789 121.223 0.208 0.000 2.083 220 L HA -0.226 4.115 4.340 0.003 0.000 0.209 220 L C 2.065 179.034 176.870 0.165 0.000 1.083 220 L CA 1.048 55.996 54.840 0.181 0.000 0.752 220 L CB -0.499 41.634 42.059 0.123 0.000 0.899 220 L HN 0.275 nan 8.230 nan 0.000 0.433 221 D N -1.200 119.282 120.400 0.136 0.000 2.137 221 D HA -0.185 4.457 4.640 0.003 0.000 0.202 221 D C 1.894 178.231 176.300 0.061 0.000 0.970 221 D CA 0.966 55.019 54.000 0.087 0.000 0.837 221 D CB -0.174 40.669 40.800 0.070 0.000 0.981 221 D HN 0.228 nan 8.370 nan 0.000 0.475 222 Y N 0.170 120.448 120.300 -0.037 0.000 2.128 222 Y HA -0.202 4.351 4.550 0.006 0.000 0.284 222 Y C 1.696 177.440 175.900 -0.260 0.000 1.154 222 Y CA 1.585 59.574 58.100 -0.185 0.000 1.149 222 Y CB -0.356 37.925 38.460 -0.300 0.000 0.976 222 Y HN -0.109 nan 8.280 nan 0.000 0.505 223 F N 0.418 120.455 119.950 0.145 0.000 2.797 223 F HA 0.082 4.610 4.527 0.001 0.000 0.302 223 F C 0.597 176.399 175.800 0.003 0.000 1.130 223 F CA 0.816 58.856 58.000 0.067 0.000 1.387 223 F CB -0.258 38.817 39.000 0.126 0.000 1.107 223 F HN -0.018 nan 8.300 nan 0.000 0.577 224 D N 1.552 122.020 120.400 0.114 0.000 2.803 224 D HA -0.240 4.402 4.640 0.003 0.000 0.233 224 D C 0.135 176.488 176.300 0.088 0.000 1.182 224 D CA 0.843 54.881 54.000 0.064 0.000 0.726 224 D CB -1.042 39.760 40.800 0.003 0.000 0.987 224 D HN 0.596 nan 8.370 nan 0.000 0.412 225 I N -2.673 117.965 120.570 0.114 0.000 3.597 225 I HA 0.578 4.750 4.170 0.003 0.000 0.323 225 I C 0.488 176.656 176.117 0.085 0.000 1.535 225 I CA -0.784 60.569 61.300 0.089 0.000 1.028 225 I CB 0.340 38.396 38.000 0.094 0.000 1.354 225 I HN 0.188 nan 8.210 nan 0.000 0.544 226 A N 1.390 124.262 122.820 0.086 0.000 2.425 226 A HA 0.272 4.594 4.320 0.003 0.000 0.249 226 A C 0.182 177.828 177.584 0.103 0.000 1.084 226 A CA -0.082 52.016 52.037 0.101 0.000 0.781 226 A CB 0.090 19.144 19.000 0.091 0.000 1.019 226 A HN 0.559 nan 8.150 nan 0.000 0.490 227 H N 1.384 120.478 119.070 0.039 0.000 2.836 227 H HA 0.130 4.687 4.556 0.002 0.000 0.368 227 H C 0.699 176.044 175.328 0.028 0.000 1.164 227 H CA 1.217 57.285 56.048 0.033 0.000 1.425 227 H CB 0.658 30.443 29.762 0.037 0.000 1.414 227 H HN 0.819 nan 8.280 nan 0.000 0.614 228 T N 1.809 116.297 114.554 -0.111 0.000 2.903 228 T HA 0.076 4.428 4.350 0.003 0.000 0.314 228 T C -2.124 172.728 174.700 0.253 0.000 1.078 228 T CA -1.461 60.664 62.100 0.042 0.000 1.114 228 T CB 0.547 69.380 68.868 -0.058 0.000 0.987 228 T HN 0.481 nan 8.240 nan 0.000 0.548 229 P HA 0.159 nan 4.420 nan 0.000 0.232 229 P C -0.491 176.868 177.300 0.098 0.000 1.738 229 P CA -0.012 63.154 63.100 0.109 0.000 0.948 229 P CB -0.690 31.049 31.700 0.065 0.000 1.943 230 E N -0.654 119.631 120.200 0.140 0.000 2.392 230 E HA 0.609 4.960 4.350 0.003 0.000 0.279 230 E C -1.131 175.508 176.600 0.065 0.000 0.964 230 E CA -1.452 55.005 56.400 0.095 0.000 0.777 230 E CB 1.154 30.915 29.700 0.101 0.000 1.249 230 E HN -0.033 nan 8.360 nan 0.000 0.449 231 A N 3.120 125.947 122.820 0.011 0.000 2.567 231 A HA 0.258 4.579 4.320 0.003 0.000 0.240 231 A C -1.786 175.776 177.584 -0.038 0.000 1.053 231 A CA -0.653 51.356 52.037 -0.047 0.000 0.755 231 A CB -0.689 18.292 19.000 -0.033 0.000 0.978 231 A HN 0.498 nan 8.150 nan 0.000 0.507 232 P HA 0.055 nan 4.420 nan 0.000 0.270 232 P C 0.838 178.144 177.300 0.009 0.000 1.223 232 P CA 0.357 63.437 63.100 -0.033 0.000 0.785 232 P CB 0.338 31.951 31.700 -0.145 0.000 0.923 233 T N -3.028 111.563 114.554 0.061 0.000 3.100 233 T HA 0.057 4.408 4.350 0.003 0.000 0.253 233 T C 0.675 175.379 174.700 0.007 0.000 1.118 233 T CA 0.393 62.510 62.100 0.028 0.000 1.058 233 T CB -0.089 68.802 68.868 0.039 0.000 0.953 233 T HN 0.390 nan 8.240 nan 0.000 0.515 234 Q N 1.973 121.772 119.800 -0.001 0.000 2.353 234 Q HA 0.435 4.777 4.340 0.003 0.000 0.268 234 Q C -2.673 173.286 176.000 -0.067 0.000 1.045 234 Q CA -2.474 53.321 55.803 -0.013 0.000 0.811 234 Q CB 2.536 31.283 28.738 0.014 0.000 1.305 234 Q HN 0.220 nan 8.270 nan 0.000 0.447 235 P HA 0.049 nan 4.420 nan 0.000 0.274 235 P C -0.693 176.542 177.300 -0.108 0.000 1.256 235 P CA -0.247 62.771 63.100 -0.136 0.000 0.795 235 P CB 0.771 32.447 31.700 -0.041 0.000 1.038 236 H N -0.060 119.020 119.070 0.017 0.000 2.757 236 H HA 0.259 4.816 4.556 0.003 0.000 0.370 236 H C 0.298 175.551 175.328 -0.126 0.000 1.172 236 H CA 0.473 56.472 56.048 -0.082 0.000 1.426 236 H CB 0.449 30.154 29.762 -0.095 0.000 1.438 236 H HN 0.439 nan 8.280 nan 0.000 0.612 237 E N 1.028 121.124 120.200 -0.174 0.000 2.248 237 E HA 0.359 4.711 4.350 0.003 0.000 0.267 237 E C -1.040 175.250 176.600 -0.517 0.000 0.877 237 E CA -0.503 55.767 56.400 -0.217 0.000 0.759 237 E CB 1.588 31.265 29.700 -0.039 0.000 1.182 237 E HN 0.266 nan 8.360 nan 0.000 0.418 238 F N 1.913 121.731 119.950 -0.221 0.000 2.493 238 F HA 0.451 4.979 4.527 0.002 0.000 0.329 238 F C -0.731 174.772 175.800 -0.495 0.000 1.126 238 F CA -0.672 57.245 58.000 -0.138 0.000 0.937 238 F CB 0.966 40.002 39.000 0.059 0.000 1.146 238 F HN 0.372 nan 8.300 nan 0.000 0.442 239 Y N 0.333 120.659 120.300 0.044 0.000 2.536 239 Y HA 0.690 5.241 4.550 0.002 0.000 0.347 239 Y C 0.151 175.861 175.900 -0.317 0.000 1.000 239 Y CA -0.973 57.074 58.100 -0.089 0.000 1.051 239 Y CB 2.644 41.120 38.460 0.027 0.000 1.259 239 Y HN 0.542 nan 8.280 nan 0.000 0.468 240 T N -0.605 113.858 114.554 -0.151 0.000 2.982 240 T HA 0.244 4.595 4.350 0.003 0.000 0.321 240 T C 0.367 175.003 174.700 -0.106 0.000 1.229 240 T CA -0.234 61.739 62.100 -0.211 0.000 1.044 240 T CB 1.003 69.684 68.868 -0.312 0.000 1.184 240 T HN 0.770 nan 8.240 nan 0.000 0.477 241 T N 0.733 115.228 114.554 -0.099 0.000 3.100 241 T HA 0.369 4.721 4.350 0.003 0.000 0.253 241 T C 1.086 175.780 174.700 -0.011 0.000 1.118 241 T CA 0.404 62.458 62.100 -0.077 0.000 1.058 241 T CB -0.017 68.784 68.868 -0.111 0.000 0.953 241 T HN 0.703 nan 8.240 nan 0.000 0.515 242 G N 0.919 109.727 108.800 0.015 0.000 2.828 242 G HA2 0.476 4.438 3.960 0.003 0.000 0.244 242 G HA3 0.476 4.438 3.960 0.003 0.000 0.244 242 G C -0.602 174.336 174.900 0.064 0.000 1.365 242 G CA -0.683 44.448 45.100 0.052 0.000 1.041 242 G HN 0.266 nan 8.290 nan 0.000 0.560 243 S N -0.473 115.277 115.700 0.083 0.000 2.544 243 S HA 0.318 4.789 4.470 0.003 0.000 0.290 243 S C 1.574 176.247 174.600 0.121 0.000 1.276 243 S CA 0.390 58.642 58.200 0.087 0.000 1.075 243 S CB 0.680 63.929 63.200 0.081 0.000 0.849 243 S HN 1.043 nan 8.310 nan 0.000 0.494 244 A N 5.678 128.556 122.820 0.098 0.000 1.898 244 A HA -0.040 4.281 4.320 0.003 0.000 0.216 244 A C 2.108 179.780 177.584 0.148 0.000 1.181 244 A CA 1.576 53.684 52.037 0.119 0.000 0.620 244 A CB -0.621 18.424 19.000 0.075 0.000 0.819 244 A HN 0.936 nan 8.150 nan 0.000 0.442 245 K N -1.423 119.037 120.400 0.099 0.000 2.063 245 K HA -0.198 4.123 4.320 0.003 0.000 0.208 245 K C 1.985 178.634 176.600 0.082 0.000 1.048 245 K CA 1.953 58.285 56.287 0.077 0.000 0.928 245 K CB -0.239 32.292 32.500 0.053 0.000 0.713 245 K HN 0.316 nan 8.250 nan 0.000 0.442 246 M N 0.015 119.675 119.600 0.100 0.000 2.132 246 M HA -0.051 4.431 4.480 0.003 0.000 0.263 246 M C 1.770 178.131 176.300 0.102 0.000 1.065 246 M CA 1.334 56.688 55.300 0.089 0.000 1.122 246 M CB -0.450 32.209 32.600 0.098 0.000 1.365 246 M HN 0.235 nan 8.290 nan 0.000 0.411 247 F N 0.732 120.698 119.950 0.026 0.000 2.102 247 F HA -0.208 4.320 4.527 0.002 0.000 0.298 247 F C 1.973 177.759 175.800 -0.023 0.000 1.105 247 F CA 1.940 59.952 58.000 0.020 0.000 1.239 247 F CB -0.241 38.786 39.000 0.045 0.000 0.991 247 F HN 0.231 nan 8.300 nan 0.000 0.474 248 E N -0.202 120.080 120.200 0.137 0.000 2.153 248 E HA -0.265 4.087 4.350 0.003 0.000 0.194 248 E C 2.086 178.636 176.600 -0.084 0.000 0.988 248 E CA 1.247 57.649 56.400 0.003 0.000 0.811 248 E CB -0.374 29.355 29.700 0.049 0.000 0.746 248 E HN 0.601 nan 8.360 nan 0.000 0.466 249 E N 1.056 121.228 120.200 -0.045 0.000 2.058 249 E HA -0.210 4.141 4.350 0.003 0.000 0.194 249 E C 2.032 178.597 176.600 -0.058 0.000 0.997 249 E CA 1.067 57.443 56.400 -0.039 0.000 0.801 249 E CB 0.008 29.700 29.700 -0.013 0.000 0.746 249 E HN 0.246 nan 8.360 nan 0.000 0.450 250 I N 0.680 121.185 120.570 -0.107 0.000 2.193 250 I HA -0.174 3.997 4.170 0.003 0.000 0.240 250 I C 2.646 178.670 176.117 -0.156 0.000 1.084 250 I CA 0.817 62.065 61.300 -0.087 0.000 1.365 250 I CB -0.388 37.524 38.000 -0.146 0.000 1.064 250 I HN 0.171 nan 8.210 nan 0.000 0.410 251 A N 1.175 123.751 122.820 -0.407 0.000 1.873 251 A HA -0.278 4.043 4.320 0.003 0.000 0.218 251 A C 2.527 179.975 177.584 -0.227 0.000 1.193 251 A CA 2.694 54.472 52.037 -0.431 0.000 0.629 251 A CB -1.103 17.465 19.000 -0.721 0.000 0.826 251 A HN 0.539 nan 8.150 nan 0.000 0.447 252 S N -0.789 114.794 115.700 -0.194 0.000 2.383 252 S HA -0.175 4.296 4.470 0.003 0.000 0.229 252 S C 2.151 176.713 174.600 -0.063 0.000 1.030 252 S CA 1.875 59.999 58.200 -0.126 0.000 1.002 252 S CB -0.798 62.346 63.200 -0.095 0.000 0.829 252 S HN 0.584 nan 8.310 nan 0.000 0.467 253 S N 0.070 115.763 115.700 -0.012 0.000 2.357 253 S HA -0.046 4.426 4.470 0.003 0.000 0.221 253 S C 1.505 176.158 174.600 0.089 0.000 1.031 253 S CA 0.910 59.138 58.200 0.047 0.000 0.982 253 S CB -0.791 62.470 63.200 0.102 0.000 0.853 253 S HN 0.790 nan 8.310 nan 0.000 0.458 254 W N 1.567 122.823 121.300 -0.073 0.000 2.381 254 W HA -0.026 4.635 4.660 0.002 0.000 0.301 254 W C 1.361 177.817 176.519 -0.105 0.000 1.205 254 W CA 0.888 58.176 57.345 -0.095 0.000 1.285 254 W CB -0.155 29.196 29.460 -0.182 0.000 1.133 254 W HN 0.333 nan 8.180 nan 0.000 0.521 255 L N 0.419 121.586 121.223 -0.094 0.000 2.509 255 L HA 0.189 4.531 4.340 0.003 0.000 0.222 255 L C 1.664 178.444 176.870 -0.149 0.000 1.123 255 L CA 0.766 55.513 54.840 -0.156 0.000 0.856 255 L CB -1.059 40.949 42.059 -0.086 0.000 0.985 255 L HN 0.164 nan 8.230 nan 0.000 0.456 256 G N 1.690 110.414 108.800 -0.127 0.000 2.246 256 G HA2 -0.281 3.681 3.960 0.003 0.000 0.273 256 G HA3 -0.281 3.681 3.960 0.003 0.000 0.273 256 G C 0.017 174.875 174.900 -0.070 0.000 1.055 256 G CA -0.066 44.974 45.100 -0.100 0.000 0.851 256 G HN 0.347 nan 8.290 nan 0.000 0.500 257 I N 0.907 121.435 120.570 -0.070 0.000 2.428 257 I HA 0.226 4.398 4.170 0.003 0.000 0.279 257 I C 0.488 176.571 176.117 -0.056 0.000 1.040 257 I CA -0.657 60.612 61.300 -0.052 0.000 1.171 257 I CB 0.890 38.858 38.000 -0.053 0.000 1.312 257 I HN 0.153 nan 8.210 nan 0.000 0.470 258 E N 5.257 125.434 120.200 -0.038 0.000 2.384 258 E HA 0.076 4.427 4.350 0.003 0.000 0.266 258 E C 0.123 176.706 176.600 -0.028 0.000 1.012 258 E CA 0.183 56.563 56.400 -0.033 0.000 0.901 258 E CB 0.236 29.921 29.700 -0.024 0.000 0.967 258 E HN 0.564 nan 8.360 nan 0.000 0.435 259 N N 0.640 119.323 118.700 -0.029 0.000 2.782 259 N HA -0.212 4.530 4.740 0.003 0.000 0.251 259 N C -0.240 175.255 175.510 -0.024 0.000 1.101 259 N CA -0.166 52.872 53.050 -0.019 0.000 0.764 259 N CB -1.062 37.421 38.487 -0.007 0.000 1.122 259 N HN 0.435 nan 8.380 nan 0.000 0.561 260 L N 0.784 121.972 121.223 -0.058 0.000 2.514 260 L HA 0.091 4.433 4.340 0.003 0.000 0.280 260 L C 0.027 176.863 176.870 -0.057 0.000 1.223 260 L CA 0.524 55.306 54.840 -0.096 0.000 0.864 260 L CB 0.413 42.323 42.059 -0.248 0.000 1.118 260 L HN -0.054 nan 8.230 nan 0.000 0.494 261 K N 4.479 124.873 120.400 -0.009 0.000 2.324 261 K HA 0.719 5.041 4.320 0.003 0.000 0.253 261 K C -0.946 175.700 176.600 0.077 0.000 0.932 261 K CA -0.484 55.824 56.287 0.035 0.000 0.799 261 K CB 1.982 34.507 32.500 0.041 0.000 1.154 261 K HN 0.716 nan 8.250 nan 0.000 0.425 262 A N 1.624 124.491 122.820 0.078 0.000 2.386 262 A HA 0.632 4.954 4.320 0.003 0.000 0.308 262 A C -1.142 176.435 177.584 -0.012 0.000 1.128 262 A CA -0.495 51.568 52.037 0.044 0.000 0.789 262 A CB 1.541 20.583 19.000 0.071 0.000 1.325 262 A HN 0.509 nan 8.150 nan 0.000 0.437 263 Q N 0.525 120.275 119.800 -0.083 0.000 2.331 263 Q HA 0.417 4.759 4.340 0.003 0.000 0.267 263 Q C -0.699 175.353 176.000 0.086 0.000 1.006 263 Q CA -0.216 55.600 55.803 0.023 0.000 0.818 263 Q CB 1.432 30.211 28.738 0.068 0.000 1.276 263 Q HN 0.717 nan 8.270 nan 0.000 0.450 264 Q N 3.739 123.586 119.800 0.078 0.000 2.288 264 Q HA 0.501 4.843 4.340 0.003 0.000 0.258 264 Q C -0.791 175.263 176.000 0.090 0.000 0.957 264 Q CA -0.439 55.401 55.803 0.060 0.000 0.919 264 Q CB 0.448 29.215 28.738 0.048 0.000 1.185 264 Q HN 0.698 nan 8.270 nan 0.000 0.408 265 I N -0.307 120.288 120.570 0.042 0.000 3.322 265 I HA 0.538 4.709 4.170 0.003 0.000 0.313 265 I C -1.140 174.961 176.117 -0.027 0.000 1.129 265 I CA -1.103 60.210 61.300 0.021 0.000 0.963 265 I CB 1.592 39.563 38.000 -0.049 0.000 1.273 265 I HN 0.618 nan 8.210 nan 0.000 0.473 266 H N 1.295 120.295 119.070 -0.116 0.000 2.495 266 H HA 0.836 5.394 4.556 0.003 0.000 0.348 266 H C -1.785 173.446 175.328 -0.160 0.000 1.113 266 H CA -0.731 55.248 56.048 -0.116 0.000 1.195 266 H CB 1.342 31.075 29.762 -0.049 0.000 1.521 266 H HN 0.687 nan 8.280 nan 0.000 0.509 267 L N 4.702 125.398 121.223 -0.877 0.000 2.365 267 L HA 0.766 5.108 4.340 0.003 0.000 0.273 267 L C 0.145 176.549 176.870 -0.777 0.000 1.000 267 L CA -0.289 54.135 54.840 -0.692 0.000 0.819 267 L CB 2.042 43.836 42.059 -0.441 0.000 1.284 267 L HN 0.979 nan 8.230 nan 0.000 0.418 268 G N 1.057 109.596 108.800 -0.435 0.000 2.324 268 G HA2 0.544 4.505 3.960 0.003 0.000 0.293 268 G HA3 0.544 4.505 3.960 0.003 0.000 0.293 268 G C -1.292 173.578 174.900 -0.049 0.000 1.297 268 G CA 0.071 45.051 45.100 -0.200 0.000 0.853 268 G HN 0.965 nan 8.290 nan 0.000 0.535 269 G N 0.000 108.808 108.800 0.014 0.000 5.446 269 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 269 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 269 G CA 0.000 nan 45.100 nan 0.000 0.502 269 G HN 0.000 nan 8.290 nan 0.000 0.925