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 2r79_1_A DATA FIRST_RESID 26 DATA SEQUENCE LPQRWVSAGG SLSEWVVALG GESKLVGVDT TSQHPQALKQ LPSVGYQRQL DATA SEQUENCE AAEGVLALRP DILIGTEEMG PPPVLKQLEG AGVRVETLSA KPDLEALESN DATA SEQUENCE LKKLGDWLGV PQRAEAAELD YRQRLRRQAD WIAAAQKSQP APGVLLVIGN DATA SEQUENCE AGGQLLVAGR NTGGDWVLNR AGARNLATHE GYKPISVEAL AALDPVAVVI DATA SEQUENCE ADRSLEGDAA RAALLKQNPG LAPTRAARDG RLLVLDPTLL VGGLGPRLPD DATA SEQUENCE GLAALSAAFY PSAKPLSTXX XXPLLGDDST RTG 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 26 L HA 0.000 nan 4.340 nan 0.000 0.249 26 L C 0.000 176.939 176.870 0.115 0.000 1.165 26 L CA 0.000 54.911 54.840 0.118 0.000 0.813 26 L CB 0.000 42.159 42.059 0.166 0.000 0.961 27 P HA 0.058 nan 4.420 nan 0.000 0.265 27 P C -0.778 176.706 177.300 0.305 0.000 1.193 27 P CA -0.077 63.042 63.100 0.032 0.000 0.765 27 P CB 1.275 32.761 31.700 -0.357 0.000 0.823 28 Q N 1.635 121.563 119.800 0.213 0.000 2.423 28 Q HA 0.126 4.466 4.340 -0.000 0.000 0.231 28 Q C 0.551 176.736 176.000 0.308 0.000 0.894 28 Q CA 0.869 56.820 55.803 0.248 0.000 0.938 28 Q CB 0.621 29.435 28.738 0.127 0.000 1.079 28 Q HN 0.538 nan 8.270 nan 0.000 0.552 29 R N 0.243 120.895 120.500 0.253 0.000 2.288 29 R HA 0.297 4.637 4.340 -0.000 0.000 0.326 29 R C -1.167 175.301 176.300 0.280 0.000 0.959 29 R CA -0.338 55.903 56.100 0.235 0.000 0.834 29 R CB 0.774 31.134 30.300 0.100 0.000 1.157 29 R HN -0.083 nan 8.270 nan 0.000 0.470 30 W N 2.039 123.338 121.300 -0.001 0.000 2.606 30 W HA 0.470 5.130 4.660 -0.000 0.000 0.332 30 W C -0.333 176.186 176.519 -0.000 0.000 1.052 30 W CA -0.657 56.687 57.345 -0.002 0.000 1.223 30 W CB 1.477 30.951 29.460 0.023 0.000 1.383 30 W HN 0.091 nan 8.180 nan 0.000 0.524 31 V N 2.640 122.676 119.914 0.202 0.000 2.487 31 V HA 0.569 4.689 4.120 -0.000 0.000 0.298 31 V C -0.494 175.682 176.094 0.136 0.000 1.028 31 V CA -0.865 61.510 62.300 0.125 0.000 0.860 31 V CB 1.685 33.539 31.823 0.051 0.000 0.991 31 V HN 0.472 nan 8.190 nan 0.000 0.427 32 S N 3.719 119.498 115.700 0.132 0.000 2.502 32 S HA 0.849 5.319 4.470 -0.000 0.000 0.304 32 S C -0.458 174.188 174.600 0.077 0.000 1.097 32 S CA -0.183 58.096 58.200 0.131 0.000 1.045 32 S CB 1.454 64.758 63.200 0.173 0.000 1.019 32 S HN 1.128 nan 8.310 nan 0.000 0.481 33 A N 3.023 125.877 122.820 0.056 0.000 2.291 33 A HA 0.852 5.172 4.320 -0.000 0.000 0.311 33 A C 0.377 177.972 177.584 0.018 0.000 1.224 33 A CA -0.163 51.883 52.037 0.015 0.000 0.821 33 A CB 0.264 19.250 19.000 -0.023 0.000 1.172 33 A HN 1.954 nan 8.150 nan 0.000 0.494 34 G N 1.478 110.287 108.800 0.015 0.000 3.306 34 G HA2 0.361 4.321 3.960 -0.000 0.000 0.672 34 G HA3 0.361 4.321 3.960 -0.000 0.000 0.672 34 G C 0.772 175.703 174.900 0.052 0.000 1.212 34 G CA -0.013 45.103 45.100 0.026 0.000 1.150 34 G HN 1.732 nan 8.290 nan 0.000 0.509 35 G N 1.589 110.421 108.800 0.053 0.000 2.681 35 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.220 35 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.220 35 G C 2.171 177.091 174.900 0.033 0.000 1.210 35 G CA 2.247 47.381 45.100 0.056 0.000 0.783 35 G HN 1.427 nan 8.290 nan 0.000 0.609 36 S N 0.218 115.930 115.700 0.021 0.000 2.400 36 S HA -0.073 4.397 4.470 -0.000 0.000 0.232 36 S C 2.272 176.919 174.600 0.079 0.000 1.025 36 S CA 1.056 59.248 58.200 -0.012 0.000 0.993 36 S CB -0.236 62.979 63.200 0.025 0.000 0.808 36 S HN 0.184 nan 8.310 nan 0.000 0.478 37 L N 1.543 122.857 121.223 0.151 0.000 2.017 37 L HA -0.053 4.287 4.340 -0.000 0.000 0.208 37 L C 2.509 179.495 176.870 0.193 0.000 1.073 37 L CA 1.570 56.547 54.840 0.228 0.000 0.745 37 L CB -1.112 41.058 42.059 0.184 0.000 0.894 37 L HN 0.182 nan 8.230 nan 0.000 0.432 38 S N -0.808 114.962 115.700 0.116 0.000 2.370 38 S HA -0.209 4.261 4.470 -0.000 0.000 0.226 38 S C 1.808 176.428 174.600 0.034 0.000 1.033 38 S CA 1.329 59.577 58.200 0.080 0.000 1.011 38 S CB -0.295 62.941 63.200 0.059 0.000 0.852 38 S HN 0.501 nan 8.310 nan 0.000 0.457 39 E N -0.114 120.069 120.200 -0.028 0.000 2.077 39 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 39 E C 1.823 178.336 176.600 -0.146 0.000 0.989 39 E CA 1.130 57.448 56.400 -0.136 0.000 0.800 39 E CB -0.198 29.332 29.700 -0.283 0.000 0.746 39 E HN 0.648 nan 8.360 nan 0.000 0.452 40 W N 0.551 121.840 121.300 -0.018 0.000 2.358 40 W HA -0.179 4.481 4.660 -0.000 0.000 0.303 40 W C 2.346 178.831 176.519 -0.055 0.000 1.208 40 W CA 0.318 57.639 57.345 -0.040 0.000 1.274 40 W CB -0.284 29.147 29.460 -0.049 0.000 1.138 40 W HN -0.104 nan 8.180 nan 0.000 0.515 41 V N -0.097 119.925 119.914 0.180 0.000 2.287 41 V HA -0.333 3.787 4.120 -0.000 0.000 0.248 41 V C 1.888 177.956 176.094 -0.043 0.000 1.053 41 V CA 1.721 64.019 62.300 -0.004 0.000 1.027 41 V CB -1.227 30.542 31.823 -0.091 0.000 0.646 41 V HN 0.050 nan 8.190 nan 0.000 0.447 42 V N 0.152 120.053 119.914 -0.023 0.000 2.295 42 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 42 V C 2.715 178.802 176.094 -0.010 0.000 1.049 42 V CA 2.030 64.308 62.300 -0.037 0.000 1.024 42 V CB -1.163 30.638 31.823 -0.036 0.000 0.648 42 V HN 0.572 nan 8.190 nan 0.000 0.447 43 A N -0.277 122.555 122.820 0.020 0.000 1.940 43 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 43 A C 2.057 179.699 177.584 0.096 0.000 1.176 43 A CA 1.783 53.855 52.037 0.058 0.000 0.631 43 A CB -0.561 18.491 19.000 0.087 0.000 0.814 43 A HN 0.552 nan 8.150 nan 0.000 0.446 44 L N -1.378 119.906 121.223 0.101 0.000 2.599 44 L HA 0.204 4.544 4.340 -0.000 0.000 0.230 44 L C 1.579 178.446 176.870 -0.005 0.000 1.141 44 L CA 0.483 55.354 54.840 0.052 0.000 0.877 44 L CB -0.283 41.796 42.059 0.032 0.000 1.009 44 L HN 0.604 nan 8.230 nan 0.000 0.447 45 G N -0.141 108.646 108.800 -0.021 0.000 2.141 45 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.231 45 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.231 45 G C 0.711 175.558 174.900 -0.088 0.000 0.984 45 G CA -0.076 44.998 45.100 -0.042 0.000 0.660 45 G HN 0.465 nan 8.290 nan 0.000 0.525 46 G N -0.258 108.455 108.800 -0.145 0.000 3.448 46 G HA2 0.426 4.386 3.960 -0.000 0.000 0.261 46 G HA3 0.426 4.386 3.960 -0.000 0.000 0.261 46 G C 0.808 175.568 174.900 -0.233 0.000 1.173 46 G CA 1.046 45.991 45.100 -0.257 0.000 0.835 46 G HN 0.570 nan 8.290 nan 0.000 0.534 47 E N 0.984 121.105 120.200 -0.132 0.000 2.077 47 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 47 E C 2.533 179.083 176.600 -0.082 0.000 0.989 47 E CA 1.433 57.776 56.400 -0.094 0.000 0.800 47 E CB 0.061 29.727 29.700 -0.057 0.000 0.746 47 E HN 0.504 nan 8.360 nan 0.000 0.452 48 S N -0.208 115.448 115.700 -0.074 0.000 2.555 48 S HA -0.034 4.436 4.470 -0.000 0.000 0.230 48 S C 1.478 176.051 174.600 -0.045 0.000 0.978 48 S CA 0.518 58.690 58.200 -0.046 0.000 0.934 48 S CB 0.006 63.188 63.200 -0.031 0.000 0.766 48 S HN 0.165 nan 8.310 nan 0.000 0.533 49 K N 0.294 120.631 120.400 -0.106 0.000 2.393 49 K HA 0.324 4.644 4.320 -0.000 0.000 0.193 49 K C -0.140 176.449 176.600 -0.018 0.000 1.026 49 K CA -0.060 56.175 56.287 -0.088 0.000 1.064 49 K CB 0.066 32.401 32.500 -0.276 0.000 0.833 49 K HN 0.382 nan 8.250 nan 0.000 0.521 50 L N 2.233 123.429 121.223 -0.045 0.000 2.315 50 L HA 0.049 4.389 4.340 -0.000 0.000 0.283 50 L C 1.146 178.052 176.870 0.059 0.000 1.089 50 L CA -0.379 54.486 54.840 0.042 0.000 0.833 50 L CB 1.159 43.221 42.059 0.005 0.000 1.170 50 L HN -0.030 nan 8.230 nan 0.000 0.442 51 V N -0.205 119.765 119.914 0.094 0.000 3.643 51 V HA 0.556 4.676 4.120 -0.000 0.000 0.280 51 V C 0.605 176.730 176.094 0.052 0.000 1.351 51 V CA 0.402 62.740 62.300 0.064 0.000 1.073 51 V CB 0.249 32.112 31.823 0.067 0.000 0.863 51 V HN 0.741 nan 8.190 nan 0.000 0.436 52 G N -0.126 108.712 108.800 0.063 0.000 2.667 52 G HA2 0.612 4.572 3.960 -0.000 0.000 0.294 52 G HA3 0.612 4.572 3.960 -0.000 0.000 0.294 52 G C -1.434 173.500 174.900 0.056 0.000 1.467 52 G CA 0.115 45.244 45.100 0.049 0.000 0.852 52 G HN 1.172 nan 8.290 nan 0.000 0.521 53 V N -1.370 118.571 119.914 0.044 0.000 3.159 53 V HA 0.863 4.983 4.120 -0.000 0.000 0.308 53 V C -0.598 175.520 176.094 0.040 0.000 1.190 53 V CA -0.904 61.423 62.300 0.047 0.000 1.037 53 V CB 2.034 33.883 31.823 0.044 0.000 1.060 53 V HN 1.003 nan 8.190 nan 0.000 0.437 54 D N 0.563 120.988 120.400 0.041 0.000 2.383 54 D HA 0.122 4.762 4.640 -0.000 0.000 0.248 54 D C 1.218 177.560 176.300 0.069 0.000 1.170 54 D CA 0.514 54.542 54.000 0.047 0.000 0.977 54 D CB 1.741 42.553 40.800 0.020 0.000 1.120 54 D HN 0.973 nan 8.370 nan 0.000 0.481 55 T N -3.150 111.468 114.554 0.108 0.000 2.929 55 T HA -0.185 4.165 4.350 -0.000 0.000 0.271 55 T C 1.687 176.454 174.700 0.113 0.000 1.085 55 T CA 1.761 63.925 62.100 0.108 0.000 1.125 55 T CB -0.974 67.968 68.868 0.124 0.000 0.874 55 T HN 0.613 nan 8.240 nan 0.000 0.494 56 T N -0.932 113.708 114.554 0.145 0.000 3.113 56 T HA 0.173 4.523 4.350 -0.000 0.000 0.256 56 T C 0.871 175.629 174.700 0.096 0.000 1.131 56 T CA -0.219 61.960 62.100 0.132 0.000 1.074 56 T CB -0.321 68.638 68.868 0.152 0.000 0.944 56 T HN 0.261 nan 8.240 nan 0.000 0.516 57 S N 2.246 117.989 115.700 0.072 0.000 2.642 57 S HA 0.301 4.771 4.470 -0.000 0.000 0.309 57 S C 0.419 175.033 174.600 0.022 0.000 1.125 57 S CA -0.627 57.608 58.200 0.058 0.000 1.055 57 S CB 0.600 63.828 63.200 0.047 0.000 1.157 57 S HN 0.524 nan 8.310 nan 0.000 0.513 58 Q N 1.266 121.078 119.800 0.020 0.000 2.171 58 Q HA 0.193 4.533 4.340 -0.000 0.000 0.218 58 Q C -0.902 174.794 176.000 -0.508 0.000 0.822 58 Q CA 0.092 55.788 55.803 -0.178 0.000 0.987 58 Q CB 0.661 29.291 28.738 -0.180 0.000 1.144 58 Q HN 0.654 nan 8.270 nan 0.000 0.494 59 H N 0.153 119.207 119.070 -0.027 0.000 2.877 59 H HA 0.268 4.824 4.556 -0.000 0.000 0.347 59 H C -2.487 172.808 175.328 -0.054 0.000 1.042 59 H CA -1.953 54.069 56.048 -0.043 0.000 1.276 59 H CB 1.400 31.128 29.762 -0.057 0.000 1.681 59 H HN -0.052 nan 8.280 nan 0.000 0.521 60 P HA -0.039 nan 4.420 nan 0.000 0.273 60 P C 0.672 177.920 177.300 -0.088 0.000 1.250 60 P CA -0.297 62.801 63.100 -0.004 0.000 0.793 60 P CB 1.386 33.080 31.700 -0.010 0.000 1.011 61 Q N 1.071 120.805 119.800 -0.110 0.000 2.173 61 Q HA -0.261 4.079 4.340 -0.000 0.000 0.208 61 Q C 1.965 177.913 176.000 -0.087 0.000 0.989 61 Q CA 2.480 58.205 55.803 -0.131 0.000 0.872 61 Q CB -0.694 27.992 28.738 -0.087 0.000 0.909 61 Q HN 0.560 nan 8.270 nan 0.000 0.420 62 A N 0.204 122.990 122.820 -0.057 0.000 1.978 62 A HA -0.177 4.143 4.320 -0.000 0.000 0.220 62 A C 1.842 179.403 177.584 -0.037 0.000 1.170 62 A CA 1.117 53.130 52.037 -0.040 0.000 0.636 62 A CB -0.494 18.488 19.000 -0.029 0.000 0.810 62 A HN 0.419 nan 8.150 nan 0.000 0.448 63 L N -0.249 120.948 121.223 -0.043 0.000 2.265 63 L HA -0.136 4.204 4.340 -0.000 0.000 0.215 63 L C 2.119 178.971 176.870 -0.030 0.000 1.117 63 L CA 1.777 56.600 54.840 -0.029 0.000 0.782 63 L CB -0.559 41.485 42.059 -0.025 0.000 0.914 63 L HN 0.401 nan 8.230 nan 0.000 0.441 64 K N -1.019 119.352 120.400 -0.049 0.000 2.365 64 K HA -0.076 4.244 4.320 -0.000 0.000 0.199 64 K C 1.551 178.135 176.600 -0.026 0.000 1.045 64 K CA 0.620 56.881 56.287 -0.042 0.000 0.962 64 K CB -0.052 32.410 32.500 -0.063 0.000 0.759 64 K HN 0.449 nan 8.250 nan 0.000 0.469 65 Q N 0.411 120.197 119.800 -0.024 0.000 2.360 65 Q HA 0.167 4.507 4.340 -0.000 0.000 0.202 65 Q C 0.057 176.052 176.000 -0.008 0.000 0.915 65 Q CA -0.033 55.760 55.803 -0.015 0.000 0.943 65 Q CB 0.304 29.032 28.738 -0.017 0.000 1.064 65 Q HN 0.242 nan 8.270 nan 0.000 0.511 66 L N 1.187 122.408 121.223 -0.004 0.000 2.416 66 L HA 0.359 4.699 4.340 -0.000 0.000 0.262 66 L C -2.022 174.853 176.870 0.008 0.000 1.093 66 L CA -2.284 52.558 54.840 0.004 0.000 0.801 66 L CB 0.302 42.367 42.059 0.009 0.000 1.191 66 L HN -0.128 nan 8.230 nan 0.000 0.459 67 P HA -0.016 nan 4.420 nan 0.000 0.267 67 P C -0.906 176.404 177.300 0.018 0.000 1.200 67 P CA 0.087 63.196 63.100 0.014 0.000 0.772 67 P CB 0.655 32.364 31.700 0.016 0.000 0.855 68 S N 1.312 117.022 115.700 0.017 0.000 2.489 68 S HA 0.331 4.801 4.470 -0.000 0.000 0.291 68 S C 0.644 175.259 174.600 0.025 0.000 1.151 68 S CA -0.754 57.460 58.200 0.023 0.000 1.082 68 S CB 0.396 63.610 63.200 0.023 0.000 1.019 68 S HN 0.255 nan 8.310 nan 0.000 0.492 69 V N 2.120 122.051 119.914 0.029 0.000 3.444 69 V HA 0.657 4.777 4.120 -0.000 0.000 0.308 69 V C 1.045 177.159 176.094 0.033 0.000 1.371 69 V CA 0.334 62.648 62.300 0.025 0.000 1.141 69 V CB -1.208 30.627 31.823 0.019 0.000 1.037 69 V HN 1.358 nan 8.190 nan 0.000 0.433 70 G N 0.227 109.057 108.800 0.049 0.000 2.660 70 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.215 70 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.215 70 G C -0.686 174.291 174.900 0.128 0.000 1.345 70 G CA -0.119 45.028 45.100 0.079 0.000 0.877 70 G HN 0.850 nan 8.290 nan 0.000 0.549 71 Y N 1.885 122.187 120.300 0.004 0.000 2.411 71 Y HA 0.375 4.925 4.550 -0.000 0.000 0.333 71 Y C 2.235 178.140 175.900 0.007 0.000 1.186 71 Y CA 0.602 58.705 58.100 0.005 0.000 1.381 71 Y CB 1.005 39.466 38.460 0.001 0.000 1.273 71 Y HN 0.867 nan 8.280 nan 0.000 0.546 72 Q N 3.632 123.099 119.800 -0.554 0.000 2.135 72 Q HA -0.197 4.143 4.340 -0.000 0.000 0.204 72 Q C 1.212 176.937 176.000 -0.458 0.000 0.981 72 Q CA 2.104 57.634 55.803 -0.455 0.000 0.856 72 Q CB -0.239 28.256 28.738 -0.405 0.000 0.902 72 Q HN 0.789 nan 8.270 nan 0.000 0.425 73 R N 0.068 120.106 120.500 -0.770 0.000 2.276 73 R HA 0.048 4.388 4.340 -0.000 0.000 0.203 73 R C 0.342 176.592 176.300 -0.083 0.000 1.017 73 R CA 0.708 56.620 56.100 -0.314 0.000 1.010 73 R CB 0.288 30.482 30.300 -0.177 0.000 0.900 73 R HN 0.412 nan 8.270 nan 0.000 0.469 74 Q N 0.773 120.551 119.800 -0.036 0.000 2.805 74 Q HA 0.258 4.598 4.340 -0.000 0.000 0.360 74 Q C -1.038 174.980 176.000 0.030 0.000 0.832 74 Q CA -0.237 55.595 55.803 0.048 0.000 1.020 74 Q CB 1.222 30.041 28.738 0.135 0.000 1.444 74 Q HN 0.138 nan 8.270 nan 0.000 0.391 75 L N 1.068 122.284 121.223 -0.011 0.000 2.483 75 L HA 0.217 4.557 4.340 -0.000 0.000 0.276 75 L C 0.490 177.364 176.870 0.006 0.000 1.213 75 L CA -0.160 54.676 54.840 -0.006 0.000 0.843 75 L CB 0.420 42.465 42.059 -0.024 0.000 1.107 75 L HN 0.339 nan 8.230 nan 0.000 0.487 76 A N 2.607 125.433 122.820 0.010 0.000 2.294 76 A HA 0.539 4.859 4.320 -0.000 0.000 0.316 76 A C 0.912 178.496 177.584 0.001 0.000 1.359 76 A CA 0.064 52.106 52.037 0.009 0.000 0.956 76 A CB 0.953 19.961 19.000 0.014 0.000 1.155 76 A HN 0.947 nan 8.150 nan 0.000 0.544 77 A N 2.078 124.897 122.820 -0.003 0.000 1.859 77 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 77 A C 1.889 179.469 177.584 -0.007 0.000 1.198 77 A CA 2.001 54.033 52.037 -0.008 0.000 0.629 77 A CB -0.691 18.303 19.000 -0.009 0.000 0.830 77 A HN 0.896 nan 8.150 nan 0.000 0.446 78 E N -0.554 119.643 120.200 -0.004 0.000 2.171 78 E HA -0.148 4.202 4.350 -0.000 0.000 0.197 78 E C 1.944 178.543 176.600 -0.001 0.000 0.997 78 E CA 1.161 57.559 56.400 -0.003 0.000 0.810 78 E CB -0.470 29.229 29.700 -0.001 0.000 0.738 78 E HN 0.544 nan 8.360 nan 0.000 0.467 79 G N 0.798 109.599 108.800 0.001 0.000 2.402 79 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.216 79 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.216 79 G C 1.640 176.542 174.900 0.003 0.000 1.162 79 G CA 1.206 46.309 45.100 0.005 0.000 0.777 79 G HN 0.341 nan 8.290 nan 0.000 0.539 80 V N -0.785 119.128 119.914 -0.002 0.000 2.407 80 V HA 0.094 4.214 4.120 -0.000 0.000 0.245 80 V C 2.694 178.782 176.094 -0.009 0.000 1.041 80 V CA 1.167 63.464 62.300 -0.005 0.000 1.040 80 V CB -0.602 31.214 31.823 -0.013 0.000 0.671 80 V HN 0.279 nan 8.190 nan 0.000 0.455 81 L N 1.071 122.287 121.223 -0.012 0.000 2.079 81 L HA -0.094 4.246 4.340 -0.000 0.000 0.210 81 L C 3.034 179.899 176.870 -0.009 0.000 1.081 81 L CA 1.721 56.552 54.840 -0.014 0.000 0.752 81 L CB -0.922 41.128 42.059 -0.015 0.000 0.896 81 L HN 0.458 nan 8.230 nan 0.000 0.433 82 A N -0.208 122.610 122.820 -0.004 0.000 2.070 82 A HA -0.110 4.210 4.320 -0.000 0.000 0.220 82 A C 2.083 179.668 177.584 0.002 0.000 1.159 82 A CA 1.232 53.268 52.037 -0.001 0.000 0.656 82 A CB -0.514 18.486 19.000 0.001 0.000 0.800 82 A HN 0.447 nan 8.150 nan 0.000 0.453 83 L N -1.662 119.563 121.223 0.003 0.000 2.592 83 L HA 0.133 4.473 4.340 -0.000 0.000 0.227 83 L C 0.258 177.132 176.870 0.007 0.000 1.127 83 L CA -0.249 54.596 54.840 0.009 0.000 0.884 83 L CB -0.103 41.966 42.059 0.017 0.000 1.065 83 L HN 0.347 nan 8.230 nan 0.000 0.457 84 R N -0.356 120.142 120.500 -0.002 0.000 3.188 84 R HA -0.136 4.204 4.340 -0.000 0.000 0.247 84 R C -2.317 173.977 176.300 -0.010 0.000 0.918 84 R CA -0.159 55.936 56.100 -0.008 0.000 0.629 84 R CB -1.845 28.454 30.300 -0.003 0.000 1.087 84 R HN 0.266 nan 8.270 nan 0.000 0.462 85 P HA 0.068 nan 4.420 nan 0.000 0.279 85 P C -0.173 177.081 177.300 -0.076 0.000 1.239 85 P CA -0.187 62.893 63.100 -0.032 0.000 0.789 85 P CB 0.866 32.544 31.700 -0.037 0.000 0.933 86 D N 1.527 121.866 120.400 -0.101 0.000 2.305 86 D HA 0.134 4.774 4.640 -0.000 0.000 0.206 86 D C 0.707 176.838 176.300 -0.281 0.000 0.974 86 D CA 0.918 54.823 54.000 -0.157 0.000 0.871 86 D CB 0.704 41.425 40.800 -0.132 0.000 0.947 86 D HN 0.369 nan 8.370 nan 0.000 0.516 87 I N 0.297 120.657 120.570 -0.350 0.000 2.775 87 I HA 0.240 4.410 4.170 -0.000 0.000 0.295 87 I C -2.190 173.722 176.117 -0.342 0.000 1.287 87 I CA -0.932 60.079 61.300 -0.482 0.000 1.029 87 I CB 2.440 39.897 38.000 -0.904 0.000 1.282 87 I HN -0.307 nan 8.210 nan 0.000 0.426 88 L N 8.680 129.732 121.223 -0.284 0.000 2.349 88 L HA 0.680 5.020 4.340 -0.000 0.000 0.278 88 L C -1.151 175.627 176.870 -0.153 0.000 0.996 88 L CA -0.396 54.352 54.840 -0.154 0.000 0.825 88 L CB 1.473 43.466 42.059 -0.109 0.000 1.243 88 L HN 0.491 nan 8.230 nan 0.000 0.412 89 I N 1.846 122.387 120.570 -0.049 0.000 2.603 89 I HA 1.075 5.245 4.170 -0.000 0.000 0.300 89 I C 0.022 176.171 176.117 0.053 0.000 1.017 89 I CA -0.409 60.901 61.300 0.017 0.000 1.098 89 I CB 1.967 40.065 38.000 0.163 0.000 1.279 89 I HN 0.728 nan 8.210 nan 0.000 0.437 90 G N 2.514 111.346 108.800 0.053 0.000 0.000 90 G HA2 0.555 4.515 3.960 -0.000 0.000 0.000 90 G HA3 0.555 4.515 3.960 -0.000 0.000 0.000 90 G C -0.892 174.032 174.900 0.040 0.000 0.000 90 G CA -0.032 45.091 45.100 0.037 0.000 0.000 90 G HN 0.905 nan 8.290 nan 0.000 0.000 91 T N -2.446 112.120 114.554 0.021 0.000 2.855 91 T HA 0.541 4.891 4.350 -0.000 0.000 0.275 91 T C 1.008 175.711 174.700 0.006 0.000 1.022 91 T CA 0.247 62.359 62.100 0.021 0.000 0.977 91 T CB 1.283 70.164 68.868 0.021 0.000 1.559 91 T HN 0.291 nan 8.240 nan 0.000 0.600 92 E N 0.849 121.054 120.200 0.009 0.000 2.110 92 E HA -0.082 4.268 4.350 -0.000 0.000 0.193 92 E C 1.919 178.516 176.600 -0.005 0.000 0.988 92 E CA 1.503 57.906 56.400 0.006 0.000 0.804 92 E CB -0.402 29.308 29.700 0.016 0.000 0.745 92 E HN 0.891 nan 8.360 nan 0.000 0.458 93 E N 0.413 120.607 120.200 -0.010 0.000 2.526 93 E HA -0.079 4.271 4.350 -0.000 0.000 0.198 93 E C 0.492 177.045 176.600 -0.078 0.000 1.091 93 E CA -0.015 56.366 56.400 -0.032 0.000 0.880 93 E CB -0.318 29.366 29.700 -0.027 0.000 0.873 93 E HN 0.250 nan 8.360 nan 0.000 0.527 94 M N 1.145 120.706 119.600 -0.064 0.000 2.180 94 M HA 0.431 4.911 4.480 -0.000 0.000 0.358 94 M C -0.124 176.137 176.300 -0.065 0.000 1.233 94 M CA 0.199 55.448 55.300 -0.084 0.000 1.114 94 M CB 1.174 33.740 32.600 -0.057 0.000 1.594 94 M HN 0.150 nan 8.290 nan 0.000 0.467 95 G N 4.234 112.989 108.800 -0.076 0.000 2.435 95 G HA2 0.420 4.380 3.960 -0.000 0.000 0.296 95 G HA3 0.420 4.380 3.960 -0.000 0.000 0.296 95 G C -3.414 171.463 174.900 -0.039 0.000 1.240 95 G CA -0.810 44.262 45.100 -0.046 0.000 0.872 95 G HN 0.477 nan 8.290 nan 0.000 0.480 96 P HA 0.267 nan 4.420 nan 0.000 0.274 96 P C -2.164 175.128 177.300 -0.014 0.000 1.260 96 P CA -0.761 62.333 63.100 -0.011 0.000 0.793 96 P CB 1.434 33.134 31.700 0.000 0.000 1.048 97 P HA -0.065 nan 4.420 nan 0.000 0.215 97 P C -1.018 176.275 177.300 -0.012 0.000 1.157 97 P CA 2.635 65.728 63.100 -0.011 0.000 0.868 97 P CB -1.771 29.925 31.700 -0.006 0.000 0.788 98 P HA -0.132 nan 4.420 nan 0.000 0.216 98 P C 1.863 179.156 177.300 -0.012 0.000 1.150 98 P CA 1.206 64.300 63.100 -0.009 0.000 0.837 98 P CB -0.351 31.346 31.700 -0.005 0.000 0.786 99 V N 0.088 119.995 119.914 -0.012 0.000 2.358 99 V HA -0.188 3.932 4.120 -0.000 0.000 0.246 99 V C 2.642 178.724 176.094 -0.021 0.000 1.047 99 V CA 1.414 63.705 62.300 -0.014 0.000 1.035 99 V CB -1.108 30.707 31.823 -0.012 0.000 0.658 99 V HN -0.054 nan 8.190 nan 0.000 0.452 100 L N -0.424 120.784 121.223 -0.024 0.000 2.083 100 L HA -0.123 4.217 4.340 -0.000 0.000 0.209 100 L C 2.776 179.626 176.870 -0.032 0.000 1.083 100 L CA 1.355 56.177 54.840 -0.031 0.000 0.752 100 L CB -0.697 41.343 42.059 -0.032 0.000 0.899 100 L HN 0.246 nan 8.230 nan 0.000 0.433 101 K N 0.608 120.993 120.400 -0.026 0.000 2.001 101 K HA -0.204 4.116 4.320 -0.000 0.000 0.208 101 K C 2.042 178.627 176.600 -0.026 0.000 1.048 101 K CA 1.756 58.028 56.287 -0.025 0.000 0.932 101 K CB -0.616 31.872 32.500 -0.019 0.000 0.715 101 K HN 0.542 nan 8.250 nan 0.000 0.437 102 Q N 0.729 120.515 119.800 -0.022 0.000 2.226 102 Q HA -0.084 4.256 4.340 -0.000 0.000 0.204 102 Q C 2.102 178.086 176.000 -0.027 0.000 0.975 102 Q CA 1.138 56.928 55.803 -0.022 0.000 0.866 102 Q CB -0.426 28.302 28.738 -0.017 0.000 0.915 102 Q HN 0.196 nan 8.270 nan 0.000 0.440 103 L N 0.615 121.819 121.223 -0.031 0.000 2.027 103 L HA -0.140 4.200 4.340 -0.000 0.000 0.206 103 L C 2.426 179.268 176.870 -0.047 0.000 1.074 103 L CA 1.568 56.384 54.840 -0.039 0.000 0.745 103 L CB -0.389 41.644 42.059 -0.043 0.000 0.898 103 L HN 0.335 nan 8.230 nan 0.000 0.433 104 E N 0.041 120.211 120.200 -0.049 0.000 2.077 104 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 104 E C 2.140 178.712 176.600 -0.047 0.000 0.989 104 E CA 1.082 57.449 56.400 -0.055 0.000 0.800 104 E CB -0.309 29.360 29.700 -0.052 0.000 0.746 104 E HN 0.552 nan 8.360 nan 0.000 0.452 105 G N 0.838 109.615 108.800 -0.037 0.000 2.470 105 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.220 105 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.220 105 G C 1.407 176.288 174.900 -0.032 0.000 1.121 105 G CA 0.623 45.704 45.100 -0.032 0.000 0.766 105 G HN 0.303 nan 8.290 nan 0.000 0.553 106 A N -0.483 122.316 122.820 -0.035 0.000 2.278 106 A HA 0.501 4.821 4.320 -0.000 0.000 0.212 106 A C 1.949 179.509 177.584 -0.040 0.000 1.213 106 A CA 1.138 53.155 52.037 -0.033 0.000 0.840 106 A CB -0.376 18.605 19.000 -0.031 0.000 0.866 106 A HN 1.463 nan 8.150 nan 0.000 0.489 107 G N -1.587 107.185 108.800 -0.047 0.000 2.175 107 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.244 107 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.244 107 G C 0.225 175.082 174.900 -0.073 0.000 0.982 107 G CA 0.065 45.132 45.100 -0.055 0.000 0.641 107 G HN 0.765 nan 8.290 nan 0.000 0.527 108 V N 1.823 121.691 119.914 -0.076 0.000 2.521 108 V HA 0.299 4.419 4.120 -0.000 0.000 0.286 108 V C 1.301 177.319 176.094 -0.127 0.000 1.034 108 V CA -0.049 62.192 62.300 -0.098 0.000 1.045 108 V CB 1.303 33.075 31.823 -0.085 0.000 0.974 108 V HN 0.471 nan 8.190 nan 0.000 0.480 109 R N 4.409 124.805 120.500 -0.173 0.000 2.291 109 R HA 0.337 4.677 4.340 -0.000 0.000 0.333 109 R C -1.121 175.028 176.300 -0.252 0.000 1.082 109 R CA -0.249 55.716 56.100 -0.225 0.000 0.948 109 R CB 0.487 30.608 30.300 -0.298 0.000 1.009 109 R HN 0.566 nan 8.270 nan 0.000 0.460 110 V N 5.467 125.260 119.914 -0.202 0.000 2.347 110 V HA 0.237 4.357 4.120 -0.000 0.000 0.280 110 V C -0.205 175.774 176.094 -0.193 0.000 1.021 110 V CA -0.550 61.642 62.300 -0.180 0.000 0.847 110 V CB 1.407 33.162 31.823 -0.113 0.000 0.990 110 V HN 0.737 nan 8.190 nan 0.000 0.444 111 E N 2.525 122.587 120.200 -0.230 0.000 2.191 111 E HA 0.521 4.871 4.350 -0.000 0.000 0.274 111 E C -0.555 176.025 176.600 -0.033 0.000 0.948 111 E CA -0.435 55.855 56.400 -0.183 0.000 0.802 111 E CB 2.218 31.664 29.700 -0.422 0.000 1.137 111 E HN 0.553 nan 8.360 nan 0.000 0.397 112 T N 3.203 117.779 114.554 0.035 0.000 2.833 112 T HA 0.394 4.744 4.350 -0.000 0.000 0.297 112 T C 0.080 174.836 174.700 0.094 0.000 1.015 112 T CA -0.532 61.598 62.100 0.051 0.000 0.963 112 T CB 0.450 69.331 68.868 0.022 0.000 0.955 112 T HN 0.070 nan 8.240 nan 0.000 0.449 113 L N 1.705 122.990 121.223 0.102 0.000 2.569 113 L HA 0.649 4.989 4.340 -0.000 0.000 0.247 113 L C 0.842 177.737 176.870 0.041 0.000 1.135 113 L CA -0.394 54.498 54.840 0.086 0.000 0.812 113 L CB 0.886 43.005 42.059 0.100 0.000 1.431 113 L HN 0.533 nan 8.230 nan 0.000 0.499 114 S N -0.909 114.799 115.700 0.014 0.000 2.462 114 S HA 0.632 5.102 4.470 -0.000 0.000 0.294 114 S C 0.412 175.011 174.600 -0.003 0.000 1.144 114 S CA -0.130 58.071 58.200 0.001 0.000 1.088 114 S CB 1.181 64.372 63.200 -0.016 0.000 1.009 114 S HN 0.626 nan 8.310 nan 0.000 0.484 115 A N 4.602 127.425 122.820 0.006 0.000 2.308 115 A HA 0.319 4.639 4.320 -0.000 0.000 0.217 115 A C 0.607 178.188 177.584 -0.005 0.000 1.216 115 A CA -0.153 51.889 52.037 0.007 0.000 0.864 115 A CB -0.130 18.885 19.000 0.024 0.000 0.902 115 A HN 0.784 nan 8.150 nan 0.000 0.499 116 K N 1.179 121.572 120.400 -0.011 0.000 2.489 116 K HA 0.132 4.452 4.320 -0.000 0.000 0.278 116 K C -2.384 174.178 176.600 -0.062 0.000 1.000 116 K CA -1.006 55.273 56.287 -0.014 0.000 1.012 116 K CB 0.283 32.780 32.500 -0.005 0.000 0.903 116 K HN 0.009 nan 8.250 nan 0.000 0.485 117 P HA -0.017 nan 4.420 nan 0.000 0.231 117 P C -1.410 175.788 177.300 -0.171 0.000 1.756 117 P CA 0.326 63.320 63.100 -0.177 0.000 0.990 117 P CB -0.115 31.576 31.700 -0.015 0.000 1.973 118 D N -0.658 119.646 120.400 -0.161 0.000 2.654 118 D HA 0.056 4.696 4.640 -0.000 0.000 0.231 118 D C 0.586 176.889 176.300 0.004 0.000 1.239 118 D CA -0.668 53.346 54.000 0.023 0.000 0.790 118 D CB 0.821 41.677 40.800 0.094 0.000 1.480 118 D HN -0.113 nan 8.370 nan 0.000 0.442 119 L N 0.333 121.635 121.223 0.132 0.000 2.127 119 L HA -0.156 4.184 4.340 -0.000 0.000 0.211 119 L C 2.554 179.432 176.870 0.012 0.000 1.089 119 L CA 1.467 56.365 54.840 0.097 0.000 0.757 119 L CB -0.407 41.763 42.059 0.185 0.000 0.899 119 L HN 0.637 nan 8.230 nan 0.000 0.434 120 E N 0.719 120.931 120.200 0.020 0.000 2.077 120 E HA -0.247 4.103 4.350 -0.000 0.000 0.193 120 E C 2.234 178.805 176.600 -0.049 0.000 0.989 120 E CA 1.293 57.687 56.400 -0.011 0.000 0.800 120 E CB 0.031 29.734 29.700 0.005 0.000 0.746 120 E HN 0.455 nan 8.360 nan 0.000 0.452 121 A N 1.089 123.878 122.820 -0.053 0.000 1.873 121 A HA -0.135 4.185 4.320 -0.000 0.000 0.215 121 A C 2.137 179.642 177.584 -0.131 0.000 1.186 121 A CA 1.244 53.235 52.037 -0.077 0.000 0.616 121 A CB -0.702 18.258 19.000 -0.066 0.000 0.823 121 A HN 0.392 nan 8.150 nan 0.000 0.442 122 L N 0.432 121.559 121.223 -0.160 0.000 1.989 122 L HA -0.187 4.153 4.340 -0.000 0.000 0.211 122 L C 2.095 178.777 176.870 -0.313 0.000 1.071 122 L CA 2.625 57.305 54.840 -0.267 0.000 0.749 122 L CB -1.009 40.871 42.059 -0.298 0.000 0.890 122 L HN 0.543 nan 8.230 nan 0.000 0.431 123 E N -1.184 118.881 120.200 -0.224 0.000 2.209 123 E HA -0.223 4.127 4.350 -0.000 0.000 0.196 123 E C 2.232 178.710 176.600 -0.204 0.000 0.993 123 E CA 1.230 57.506 56.400 -0.207 0.000 0.819 123 E CB -0.174 29.455 29.700 -0.119 0.000 0.745 123 E HN 0.589 nan 8.360 nan 0.000 0.477 124 S N 0.239 115.834 115.700 -0.176 0.000 2.406 124 S HA -0.059 4.411 4.470 -0.000 0.000 0.224 124 S C 1.677 176.150 174.600 -0.212 0.000 1.030 124 S CA 0.622 58.724 58.200 -0.163 0.000 0.958 124 S CB 0.024 63.157 63.200 -0.110 0.000 0.811 124 S HN 0.164 nan 8.310 nan 0.000 0.489 125 N N 1.879 120.441 118.700 -0.230 0.000 2.142 125 N HA 0.055 4.795 4.740 -0.000 0.000 0.186 125 N C 1.754 177.058 175.510 -0.343 0.000 1.023 125 N CA 1.148 54.050 53.050 -0.246 0.000 0.852 125 N CB -0.648 37.708 38.487 -0.218 0.000 0.998 125 N HN 0.392 nan 8.380 nan 0.000 0.424 126 L N 0.742 121.702 121.223 -0.437 0.000 2.083 126 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 126 L C 2.368 179.030 176.870 -0.348 0.000 1.083 126 L CA 1.052 55.608 54.840 -0.472 0.000 0.752 126 L CB -0.380 41.336 42.059 -0.572 0.000 0.899 126 L HN 0.120 nan 8.230 nan 0.000 0.433 127 K N 1.017 121.231 120.400 -0.310 0.000 2.032 127 K HA -0.199 4.121 4.320 -0.000 0.000 0.209 127 K C 1.980 178.356 176.600 -0.373 0.000 1.048 127 K CA 1.704 57.826 56.287 -0.274 0.000 0.927 127 K CB -0.082 32.285 32.500 -0.222 0.000 0.712 127 K HN 0.145 nan 8.250 nan 0.000 0.441 128 K N 0.156 120.252 120.400 -0.505 0.000 2.001 128 K HA -0.061 4.259 4.320 -0.000 0.000 0.208 128 K C 2.208 178.170 176.600 -1.063 0.000 1.048 128 K CA 1.666 57.376 56.287 -0.962 0.000 0.932 128 K CB -0.336 31.487 32.500 -1.128 0.000 0.715 128 K HN 0.105 nan 8.250 nan 0.000 0.437 129 L N 0.545 121.429 121.223 -0.564 0.000 2.043 129 L HA -0.185 4.155 4.340 -0.000 0.000 0.212 129 L C 2.608 179.430 176.870 -0.080 0.000 1.075 129 L CA 1.533 56.299 54.840 -0.124 0.000 0.752 129 L CB -1.086 40.958 42.059 -0.025 0.000 0.891 129 L HN 0.413 nan 8.230 nan 0.000 0.432 130 G N -0.336 108.355 108.800 -0.181 0.000 2.446 130 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.217 130 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.217 130 G C 1.162 176.016 174.900 -0.077 0.000 1.168 130 G CA 1.000 46.031 45.100 -0.114 0.000 0.771 130 G HN 0.309 nan 8.290 nan 0.000 0.551 131 D N 0.064 120.356 120.400 -0.180 0.000 2.097 131 D HA -0.076 4.564 4.640 -0.000 0.000 0.197 131 D C 2.212 178.565 176.300 0.088 0.000 0.984 131 D CA 0.682 54.617 54.000 -0.108 0.000 0.826 131 D CB -0.304 40.364 40.800 -0.220 0.000 0.973 131 D HN 0.462 nan 8.370 nan 0.000 0.460 132 W N 0.230 121.614 121.300 0.140 0.000 2.525 132 W HA 0.009 4.669 4.660 -0.000 0.000 0.259 132 W C 1.673 178.412 176.519 0.367 0.000 1.253 132 W CA -0.093 57.381 57.345 0.215 0.000 1.262 132 W CB -0.684 28.895 29.460 0.198 0.000 1.122 132 W HN 0.032 nan 8.180 nan 0.000 0.607 133 L N 0.054 121.539 121.223 0.437 0.000 2.513 133 L HA 0.287 4.627 4.340 -0.000 0.000 0.222 133 L C 1.852 178.806 176.870 0.141 0.000 1.096 133 L CA 1.293 56.284 54.840 0.251 0.000 0.857 133 L CB -0.856 41.241 42.059 0.062 0.000 1.026 133 L HN 0.176 nan 8.230 nan 0.000 0.469 134 G N 0.025 108.900 108.800 0.125 0.000 2.137 134 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.237 134 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.237 134 G C 0.396 175.317 174.900 0.035 0.000 1.002 134 G CA 0.344 45.490 45.100 0.076 0.000 0.702 134 G HN 0.598 nan 8.290 nan 0.000 0.515 135 V N -3.143 116.781 119.914 0.017 0.000 2.562 135 V HA 0.499 4.619 4.120 -0.000 0.000 0.274 135 V C -0.380 175.701 176.094 -0.023 0.000 1.075 135 V CA -0.646 61.653 62.300 -0.002 0.000 1.204 135 V CB 0.963 32.783 31.823 -0.005 0.000 1.478 135 V HN 0.085 nan 8.190 nan 0.000 0.622 136 P HA -0.231 nan 4.420 nan 0.000 0.216 136 P C 1.430 178.702 177.300 -0.047 0.000 1.150 136 P CA 1.685 64.755 63.100 -0.050 0.000 0.843 136 P CB 0.492 32.166 31.700 -0.043 0.000 0.787 137 Q N -0.633 119.150 119.800 -0.029 0.000 2.079 137 Q HA -0.161 4.179 4.340 -0.000 0.000 0.200 137 Q C 2.526 178.513 176.000 -0.022 0.000 0.974 137 Q CA 1.211 57.001 55.803 -0.023 0.000 0.840 137 Q CB -0.382 28.349 28.738 -0.012 0.000 0.898 137 Q HN 0.065 nan 8.270 nan 0.000 0.430 138 R N 1.198 121.687 120.500 -0.018 0.000 2.096 138 R HA -0.085 4.255 4.340 -0.000 0.000 0.235 138 R C 1.900 178.186 176.300 -0.024 0.000 1.127 138 R CA 1.612 57.706 56.100 -0.009 0.000 0.968 138 R CB -0.720 29.579 30.300 -0.001 0.000 0.861 138 R HN 0.246 nan 8.270 nan 0.000 0.440 139 A N 0.373 123.159 122.820 -0.058 0.000 1.930 139 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 139 A C 2.033 179.546 177.584 -0.117 0.000 1.175 139 A CA 1.589 53.558 52.037 -0.114 0.000 0.627 139 A CB -0.452 18.459 19.000 -0.148 0.000 0.815 139 A HN 0.522 nan 8.150 nan 0.000 0.443 140 E N -0.395 119.757 120.200 -0.080 0.000 2.072 140 E HA -0.094 4.256 4.350 -0.000 0.000 0.191 140 E C 2.302 178.882 176.600 -0.034 0.000 0.985 140 E CA 0.872 57.234 56.400 -0.064 0.000 0.801 140 E CB -0.242 29.431 29.700 -0.046 0.000 0.750 140 E HN 0.612 nan 8.360 nan 0.000 0.452 141 A N 1.262 124.073 122.820 -0.015 0.000 1.972 141 A HA -0.100 4.220 4.320 -0.000 0.000 0.219 141 A C 2.322 179.929 177.584 0.038 0.000 1.169 141 A CA 1.571 53.617 52.037 0.014 0.000 0.635 141 A CB -0.471 18.541 19.000 0.020 0.000 0.810 141 A HN 0.298 nan 8.150 nan 0.000 0.446 142 A N -0.358 122.477 122.820 0.024 0.000 1.898 142 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 142 A C 2.057 179.672 177.584 0.052 0.000 1.181 142 A CA 1.669 53.750 52.037 0.074 0.000 0.620 142 A CB -0.503 18.515 19.000 0.030 0.000 0.819 142 A HN 0.644 nan 8.150 nan 0.000 0.442 143 E N -0.526 119.639 120.200 -0.058 0.000 2.077 143 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 143 E C 1.919 178.563 176.600 0.073 0.000 0.989 143 E CA 1.397 57.768 56.400 -0.048 0.000 0.800 143 E CB -0.175 29.463 29.700 -0.103 0.000 0.746 143 E HN 0.426 nan 8.360 nan 0.000 0.452 144 L N 1.808 123.064 121.223 0.054 0.000 2.017 144 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 144 L C 1.697 178.628 176.870 0.102 0.000 1.073 144 L CA 2.013 56.893 54.840 0.067 0.000 0.745 144 L CB -0.517 41.566 42.059 0.039 0.000 0.894 144 L HN 0.071 nan 8.230 nan 0.000 0.432 145 D N -1.646 118.827 120.400 0.121 0.000 2.144 145 D HA -0.246 4.394 4.640 -0.000 0.000 0.199 145 D C 2.025 178.432 176.300 0.179 0.000 0.984 145 D CA 1.423 55.501 54.000 0.131 0.000 0.834 145 D CB -0.237 40.645 40.800 0.136 0.000 0.955 145 D HN 0.423 nan 8.370 nan 0.000 0.465 146 Y N 2.015 122.380 120.300 0.108 0.000 2.114 146 Y HA -0.174 4.376 4.550 -0.000 0.000 0.284 146 Y C 2.428 178.399 175.900 0.117 0.000 1.143 146 Y CA 1.649 59.835 58.100 0.143 0.000 1.135 146 Y CB 0.037 38.610 38.460 0.188 0.000 0.980 146 Y HN -0.155 nan 8.280 nan 0.000 0.499 147 R N -0.552 120.105 120.500 0.262 0.000 2.120 147 R HA -0.218 4.122 4.340 -0.000 0.000 0.234 147 R C 2.177 178.522 176.300 0.074 0.000 1.123 147 R CA 1.505 57.701 56.100 0.161 0.000 0.975 147 R CB -0.402 29.983 30.300 0.142 0.000 0.866 147 R HN 0.357 nan 8.270 nan 0.000 0.446 148 Q N 0.765 120.604 119.800 0.065 0.000 2.079 148 Q HA -0.099 4.241 4.340 -0.000 0.000 0.200 148 Q C 2.031 178.033 176.000 0.004 0.000 0.974 148 Q CA 1.409 57.232 55.803 0.034 0.000 0.840 148 Q CB 0.073 28.834 28.738 0.038 0.000 0.898 148 Q HN 0.049 nan 8.270 nan 0.000 0.430 149 R N -0.054 120.434 120.500 -0.020 0.000 2.073 149 R HA -0.079 4.261 4.340 -0.000 0.000 0.234 149 R C 2.292 178.540 176.300 -0.086 0.000 1.134 149 R CA 1.270 57.327 56.100 -0.071 0.000 0.952 149 R CB -0.930 29.290 30.300 -0.132 0.000 0.850 149 R HN 0.382 nan 8.270 nan 0.000 0.433 150 L N -0.097 121.073 121.223 -0.088 0.000 2.093 150 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 150 L C 2.773 179.625 176.870 -0.029 0.000 1.085 150 L CA 1.133 55.934 54.840 -0.064 0.000 0.755 150 L CB -0.415 41.638 42.059 -0.010 0.000 0.904 150 L HN 0.158 nan 8.230 nan 0.000 0.435 151 R N 0.389 120.886 120.500 -0.005 0.000 2.092 151 R HA -0.170 4.170 4.340 -0.000 0.000 0.231 151 R C 2.516 178.821 176.300 0.007 0.000 1.119 151 R CA 1.251 57.354 56.100 0.006 0.000 0.970 151 R CB -0.095 30.215 30.300 0.016 0.000 0.864 151 R HN 0.209 nan 8.270 nan 0.000 0.440 152 R N 0.048 120.549 120.500 0.002 0.000 2.092 152 R HA -0.174 4.166 4.340 -0.000 0.000 0.231 152 R C 2.185 178.504 176.300 0.032 0.000 1.119 152 R CA 1.786 57.895 56.100 0.015 0.000 0.970 152 R CB -0.071 30.226 30.300 -0.005 0.000 0.864 152 R HN 0.153 nan 8.270 nan 0.000 0.440 153 Q N 0.432 120.225 119.800 -0.012 0.000 2.079 153 Q HA -0.050 4.290 4.340 -0.000 0.000 0.200 153 Q C 1.756 177.796 176.000 0.068 0.000 0.974 153 Q CA 2.127 57.921 55.803 -0.015 0.000 0.840 153 Q CB -0.256 28.431 28.738 -0.085 0.000 0.898 153 Q HN 0.404 nan 8.270 nan 0.000 0.430 154 A N 0.210 123.045 122.820 0.025 0.000 1.930 154 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 154 A C 1.751 179.356 177.584 0.034 0.000 1.175 154 A CA 1.708 53.757 52.037 0.020 0.000 0.627 154 A CB -0.633 18.360 19.000 -0.010 0.000 0.815 154 A HN 0.443 nan 8.150 nan 0.000 0.443 155 D N -1.641 118.788 120.400 0.048 0.000 2.144 155 D HA -0.136 4.504 4.640 -0.000 0.000 0.200 155 D C 1.517 177.848 176.300 0.051 0.000 0.978 155 D CA 0.975 54.995 54.000 0.034 0.000 0.833 155 D CB -0.382 40.440 40.800 0.036 0.000 0.961 155 D HN 0.740 nan 8.370 nan 0.000 0.470 156 W N 1.271 122.517 121.300 -0.089 0.000 2.358 156 W HA -0.080 4.580 4.660 -0.000 0.000 0.303 156 W C 1.943 178.359 176.519 -0.171 0.000 1.208 156 W CA 1.095 58.376 57.345 -0.106 0.000 1.274 156 W CB -0.236 29.171 29.460 -0.090 0.000 1.138 156 W HN -0.127 nan 8.180 nan 0.000 0.515 157 I N 0.708 121.355 120.570 0.129 0.000 2.226 157 I HA -0.308 3.862 4.170 -0.000 0.000 0.245 157 I C 2.655 178.577 176.117 -0.324 0.000 1.100 157 I CA 1.411 62.609 61.300 -0.170 0.000 1.374 157 I CB -1.096 36.904 38.000 -0.000 0.000 1.057 157 I HN 0.093 nan 8.210 nan 0.000 0.413 158 A N 0.844 123.560 122.820 -0.173 0.000 1.908 158 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 158 A C 2.527 179.984 177.584 -0.211 0.000 1.181 158 A CA 2.130 54.075 52.037 -0.154 0.000 0.627 158 A CB -0.868 18.079 19.000 -0.088 0.000 0.818 158 A HN 0.453 nan 8.150 nan 0.000 0.445 159 A N -0.468 122.195 122.820 -0.262 0.000 1.930 159 A HA 0.239 4.559 4.320 -0.000 0.000 0.217 159 A C 2.451 179.804 177.584 -0.385 0.000 1.175 159 A CA 1.850 53.716 52.037 -0.285 0.000 0.627 159 A CB -0.866 17.961 19.000 -0.289 0.000 0.815 159 A HN 1.064 nan 8.150 nan 0.000 0.443 160 A N -0.625 121.823 122.820 -0.621 0.000 1.969 160 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 160 A C 1.946 179.293 177.584 -0.396 0.000 1.169 160 A CA 1.342 52.965 52.037 -0.689 0.000 0.635 160 A CB -0.444 17.789 19.000 -1.278 0.000 0.810 160 A HN 0.642 nan 8.150 nan 0.000 0.445 161 Q N -0.617 118.977 119.800 -0.343 0.000 2.482 161 Q HA 0.002 4.342 4.340 -0.000 0.000 0.209 161 Q C 1.250 177.211 176.000 -0.065 0.000 0.961 161 Q CA 0.271 56.011 55.803 -0.105 0.000 0.945 161 Q CB 0.077 28.769 28.738 -0.076 0.000 1.012 161 Q HN 0.356 nan 8.270 nan 0.000 0.515 162 K N 0.161 120.497 120.400 -0.107 0.000 2.228 162 K HA -0.027 4.293 4.320 -0.000 0.000 0.202 162 K C 1.917 178.489 176.600 -0.048 0.000 1.051 162 K CA 1.158 57.400 56.287 -0.074 0.000 0.960 162 K CB 0.267 32.712 32.500 -0.092 0.000 0.743 162 K HN 0.190 nan 8.250 nan 0.000 0.458 163 S N -0.910 114.763 115.700 -0.045 0.000 2.540 163 S HA 0.122 4.592 4.470 -0.000 0.000 0.222 163 S C 0.480 175.090 174.600 0.016 0.000 1.008 163 S CA -0.458 57.731 58.200 -0.019 0.000 0.939 163 S CB 0.606 63.789 63.200 -0.028 0.000 0.865 163 S HN 0.196 nan 8.310 nan 0.000 0.499 164 Q N 1.437 121.268 119.800 0.052 0.000 2.327 164 Q HA 0.417 4.757 4.340 -0.000 0.000 0.265 164 Q C -3.225 172.857 176.000 0.137 0.000 0.993 164 Q CA -1.835 54.022 55.803 0.092 0.000 0.885 164 Q CB 2.535 31.355 28.738 0.136 0.000 1.379 164 Q HN 0.141 nan 8.270 nan 0.000 0.408 165 P HA 0.193 nan 4.420 nan 0.000 0.277 165 P C -0.852 176.484 177.300 0.060 0.000 1.240 165 P CA -0.164 62.975 63.100 0.064 0.000 0.798 165 P CB 0.933 32.641 31.700 0.013 0.000 0.979 166 A N 4.165 127.035 122.820 0.083 0.000 2.548 166 A HA 0.280 4.600 4.320 -0.000 0.000 0.247 166 A C -1.660 175.857 177.584 -0.113 0.000 1.067 166 A CA -0.732 51.326 52.037 0.035 0.000 0.757 166 A CB -1.279 17.762 19.000 0.067 0.000 0.996 166 A HN 0.443 nan 8.150 nan 0.000 0.504 167 P HA 0.299 nan 4.420 nan 0.000 0.282 167 P C 0.169 177.312 177.300 -0.261 0.000 1.249 167 P CA -0.011 62.930 63.100 -0.266 0.000 0.806 167 P CB 1.255 32.734 31.700 -0.368 0.000 0.984 168 G N 1.476 110.165 108.800 -0.185 0.000 2.364 168 G HA2 0.479 4.439 3.960 -0.000 0.000 0.267 168 G HA3 0.479 4.439 3.960 -0.000 0.000 0.267 168 G C -0.556 174.234 174.900 -0.183 0.000 1.233 168 G CA -0.222 44.785 45.100 -0.154 0.000 0.885 168 G HN 0.384 nan 8.290 nan 0.000 0.490 169 V N 2.740 122.540 119.914 -0.191 0.000 3.130 169 V HA 0.582 4.702 4.120 -0.000 0.000 0.310 169 V C -0.202 175.848 176.094 -0.073 0.000 1.158 169 V CA -0.789 61.408 62.300 -0.171 0.000 1.029 169 V CB 2.199 33.821 31.823 -0.335 0.000 1.057 169 V HN 0.644 nan 8.190 nan 0.000 0.436 170 L N 3.089 124.301 121.223 -0.017 0.000 2.381 170 L HA 0.600 4.940 4.340 -0.000 0.000 0.268 170 L C -1.375 175.536 176.870 0.069 0.000 0.997 170 L CA -0.713 54.143 54.840 0.027 0.000 0.818 170 L CB 2.029 44.110 42.059 0.037 0.000 1.310 170 L HN 0.338 nan 8.230 nan 0.000 0.416 171 L N 4.672 125.951 121.223 0.092 0.000 2.325 171 L HA 0.694 5.034 4.340 -0.000 0.000 0.281 171 L C -0.714 176.247 176.870 0.151 0.000 1.004 171 L CA -0.591 54.328 54.840 0.131 0.000 0.823 171 L CB 1.689 43.838 42.059 0.151 0.000 1.236 171 L HN 0.383 nan 8.230 nan 0.000 0.415 172 V N 3.645 123.642 119.914 0.140 0.000 2.680 172 V HA 0.648 4.768 4.120 -0.000 0.000 0.309 172 V C -0.386 175.783 176.094 0.125 0.000 1.052 172 V CA -0.846 61.539 62.300 0.142 0.000 0.908 172 V CB 2.310 34.193 31.823 0.101 0.000 1.001 172 V HN 0.521 nan 8.190 nan 0.000 0.431 173 I N 3.926 124.569 120.570 0.121 0.000 2.321 173 I HA 0.757 4.927 4.170 -0.000 0.000 0.291 173 I C 0.818 176.953 176.117 0.030 0.000 0.998 173 I CA 0.166 61.496 61.300 0.051 0.000 1.227 173 I CB 0.866 38.846 38.000 -0.033 0.000 1.368 173 I HN 1.006 nan 8.210 nan 0.000 0.466 174 G N 4.600 113.410 108.800 0.017 0.000 2.568 174 G HA2 0.426 4.386 3.960 -0.000 0.000 0.313 174 G HA3 0.426 4.386 3.960 -0.000 0.000 0.313 174 G C -0.839 174.056 174.900 -0.008 0.000 1.227 174 G CA -0.699 44.407 45.100 0.009 0.000 0.979 174 G HN 0.660 nan 8.290 nan 0.000 0.486 175 N N -0.280 118.413 118.700 -0.011 0.000 2.664 175 N HA 0.414 5.154 4.740 -0.000 0.000 0.257 175 N C 0.355 175.856 175.510 -0.016 0.000 1.108 175 N CA 0.202 53.238 53.050 -0.023 0.000 0.822 175 N CB 0.705 39.174 38.487 -0.030 0.000 1.199 175 N HN 1.073 nan 8.380 nan 0.000 0.529 176 A N 2.430 125.242 122.820 -0.013 0.000 2.791 176 A HA -0.162 4.158 4.320 -0.000 0.000 0.292 176 A C 1.305 178.887 177.584 -0.003 0.000 1.487 176 A CA 1.390 53.422 52.037 -0.009 0.000 0.760 176 A CB -2.143 16.849 19.000 -0.013 0.000 1.031 176 A HN 1.457 nan 8.150 nan 0.000 0.503 177 G N -3.283 105.518 108.800 0.001 0.000 2.184 177 G HA2 0.105 4.065 3.960 -0.000 0.000 0.264 177 G HA3 0.105 4.065 3.960 -0.000 0.000 0.264 177 G C 1.554 176.458 174.900 0.007 0.000 0.975 177 G CA 1.279 46.383 45.100 0.007 0.000 0.642 177 G HN 2.593 nan 8.290 nan 0.000 0.536 178 G N -2.298 106.504 108.800 0.003 0.000 2.820 178 G HA2 0.641 4.601 3.960 -0.000 0.000 0.291 178 G HA3 0.641 4.601 3.960 -0.000 0.000 0.291 178 G C 0.310 175.212 174.900 0.003 0.000 1.323 178 G CA 0.403 45.505 45.100 0.003 0.000 1.055 178 G HN 0.993 nan 8.290 nan 0.000 0.520 179 Q N -1.109 118.693 119.800 0.004 0.000 2.434 179 Q HA -0.155 4.185 4.340 -0.000 0.000 0.299 179 Q C 0.043 176.050 176.000 0.012 0.000 1.286 179 Q CA -0.028 55.778 55.803 0.005 0.000 0.872 179 Q CB -1.467 27.269 28.738 -0.003 0.000 1.193 179 Q HN 0.365 nan 8.270 nan 0.000 0.466 180 L N 0.887 122.122 121.223 0.020 0.000 2.540 180 L HA 0.050 4.390 4.340 -0.000 0.000 0.276 180 L C 0.461 177.362 176.870 0.051 0.000 1.212 180 L CA 0.636 55.498 54.840 0.036 0.000 0.893 180 L CB 0.140 42.222 42.059 0.038 0.000 1.138 180 L HN 0.257 nan 8.230 nan 0.000 0.491 181 L N 4.516 125.787 121.223 0.081 0.000 2.333 181 L HA 0.464 4.804 4.340 -0.000 0.000 0.280 181 L C -0.389 176.615 176.870 0.224 0.000 1.004 181 L CA -0.726 54.198 54.840 0.139 0.000 0.820 181 L CB 2.192 44.333 42.059 0.137 0.000 1.247 181 L HN 0.270 nan 8.230 nan 0.000 0.416 182 V N 2.636 122.686 119.914 0.227 0.000 2.465 182 V HA 0.389 4.509 4.120 -0.000 0.000 0.279 182 V C 0.626 176.925 176.094 0.341 0.000 1.045 182 V CA -0.631 61.828 62.300 0.266 0.000 0.938 182 V CB 1.569 33.543 31.823 0.251 0.000 0.986 182 V HN 0.849 nan 8.190 nan 0.000 0.467 183 A N 4.410 127.351 122.820 0.203 0.000 2.395 183 A HA 0.635 4.955 4.320 -0.000 0.000 0.286 183 A C 0.785 178.241 177.584 -0.215 0.000 1.193 183 A CA 0.400 52.363 52.037 -0.123 0.000 0.852 183 A CB -0.225 18.758 19.000 -0.029 0.000 1.118 183 A HN 1.030 nan 8.150 nan 0.000 0.524 184 G N 1.714 110.289 108.800 -0.376 0.000 2.606 184 G HA2 0.453 4.413 3.960 -0.000 0.000 0.262 184 G HA3 0.453 4.413 3.960 -0.000 0.000 0.262 184 G C 0.085 174.774 174.900 -0.352 0.000 1.394 184 G CA -0.993 43.712 45.100 -0.659 0.000 1.044 184 G HN 0.804 nan 8.290 nan 0.000 0.553 185 R N 0.348 120.681 120.500 -0.279 0.000 2.679 185 R HA 0.062 4.402 4.340 -0.000 0.000 0.268 185 R C -0.189 176.053 176.300 -0.096 0.000 1.044 185 R CA 0.105 56.121 56.100 -0.139 0.000 1.105 185 R CB 0.092 30.334 30.300 -0.096 0.000 0.989 185 R HN 0.620 nan 8.270 nan 0.000 0.447 186 N N 0.107 118.786 118.700 -0.035 0.000 2.783 186 N HA -0.148 4.592 4.740 -0.000 0.000 0.247 186 N C -0.728 174.770 175.510 -0.019 0.000 1.089 186 N CA 1.666 54.717 53.050 0.001 0.000 0.690 186 N CB -1.049 37.441 38.487 0.005 0.000 0.991 186 N HN 0.855 nan 8.380 nan 0.000 0.552 187 T N -5.849 108.678 114.554 -0.046 0.000 2.901 187 T HA 0.653 5.003 4.350 -0.000 0.000 0.293 187 T C 1.466 176.212 174.700 0.077 0.000 1.084 187 T CA -0.223 61.831 62.100 -0.077 0.000 1.008 187 T CB 1.910 70.462 68.868 -0.528 0.000 1.170 187 T HN -0.035 nan 8.240 nan 0.000 0.509 188 G N 0.140 109.039 108.800 0.165 0.000 2.432 188 G HA2 0.069 4.029 3.960 -0.000 0.000 0.219 188 G HA3 0.069 4.029 3.960 -0.000 0.000 0.219 188 G C 1.448 176.510 174.900 0.270 0.000 1.135 188 G CA 0.698 45.915 45.100 0.195 0.000 0.767 188 G HN 1.084 nan 8.290 nan 0.000 0.550 189 G N 0.670 109.622 108.800 0.254 0.000 2.418 189 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.217 189 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.217 189 G C 1.456 176.458 174.900 0.171 0.000 1.158 189 G CA 1.363 46.600 45.100 0.228 0.000 0.771 189 G HN 0.489 nan 8.290 nan 0.000 0.545 190 D N -0.925 119.533 120.400 0.097 0.000 2.117 190 D HA -0.144 4.496 4.640 -0.000 0.000 0.198 190 D C 1.994 178.388 176.300 0.157 0.000 0.982 190 D CA 0.962 55.005 54.000 0.072 0.000 0.828 190 D CB -0.313 40.486 40.800 -0.001 0.000 0.967 190 D HN 0.429 nan 8.370 nan 0.000 0.464 191 W N 0.266 121.586 121.300 0.032 0.000 2.335 191 W HA -0.192 4.468 4.660 0.000 0.000 0.311 191 W C 2.129 178.694 176.519 0.077 0.000 1.213 191 W CA 1.467 58.846 57.345 0.056 0.000 1.274 191 W CB -0.369 29.134 29.460 0.070 0.000 1.148 191 W HN -0.133 nan 8.180 nan 0.000 0.498 192 V N 1.012 121.208 119.914 0.471 0.000 2.407 192 V HA -0.318 3.802 4.120 -0.000 0.000 0.248 192 V C 2.254 178.444 176.094 0.160 0.000 1.055 192 V CA 1.916 64.411 62.300 0.325 0.000 1.049 192 V CB -0.892 31.128 31.823 0.328 0.000 0.662 192 V HN 0.240 nan 8.190 nan 0.000 0.455 193 L N -0.113 121.208 121.223 0.164 0.000 2.056 193 L HA -0.139 4.201 4.340 -0.000 0.000 0.207 193 L C 2.494 179.418 176.870 0.091 0.000 1.078 193 L CA 1.437 56.380 54.840 0.172 0.000 0.749 193 L CB -0.721 41.399 42.059 0.101 0.000 0.901 193 L HN 0.389 nan 8.230 nan 0.000 0.433 194 N N 0.022 118.716 118.700 -0.010 0.000 2.084 194 N HA -0.140 4.600 4.740 -0.000 0.000 0.190 194 N C 1.884 177.319 175.510 -0.124 0.000 1.030 194 N CA 1.040 54.046 53.050 -0.074 0.000 0.849 194 N CB -0.229 38.183 38.487 -0.125 0.000 1.012 194 N HN 0.216 nan 8.380 nan 0.000 0.423 195 R N 0.947 121.271 120.500 -0.294 0.000 2.193 195 R HA 0.047 4.387 4.340 -0.000 0.000 0.229 195 R C 1.405 177.639 176.300 -0.111 0.000 1.110 195 R CA 0.446 56.332 56.100 -0.356 0.000 0.988 195 R CB -0.422 29.405 30.300 -0.789 0.000 0.871 195 R HN 0.191 nan 8.270 nan 0.000 0.458 196 A N -0.351 122.492 122.820 0.038 0.000 2.275 196 A HA 0.333 4.653 4.320 -0.000 0.000 0.212 196 A C 1.221 179.053 177.584 0.413 0.000 1.201 196 A CA 0.673 52.821 52.037 0.185 0.000 0.843 196 A CB 0.131 19.254 19.000 0.206 0.000 0.873 196 A HN 0.362 nan 8.150 nan 0.000 0.492 197 G N -2.144 106.835 108.800 0.297 0.000 2.141 197 G HA2 0.138 4.098 3.960 -0.000 0.000 0.231 197 G HA3 0.138 4.098 3.960 -0.000 0.000 0.231 197 G C 0.335 175.410 174.900 0.293 0.000 0.984 197 G CA 0.281 45.611 45.100 0.383 0.000 0.660 197 G HN 1.541 nan 8.290 nan 0.000 0.525 198 A N -0.313 122.568 122.820 0.101 0.000 2.288 198 A HA 0.914 5.234 4.320 -0.000 0.000 0.328 198 A C 0.344 177.861 177.584 -0.112 0.000 1.123 198 A CA -0.687 51.234 52.037 -0.192 0.000 0.861 198 A CB 0.919 19.556 19.000 -0.605 0.000 1.272 198 A HN 0.283 nan 8.150 nan 0.000 0.490 199 R N 1.580 121.989 120.500 -0.152 0.000 2.265 199 R HA 0.197 4.537 4.340 -0.000 0.000 0.328 199 R C -0.732 175.507 176.300 -0.102 0.000 0.969 199 R CA -0.253 55.789 56.100 -0.097 0.000 0.832 199 R CB 0.905 31.155 30.300 -0.083 0.000 1.139 199 R HN 0.898 nan 8.270 nan 0.000 0.457 200 N N 3.104 121.759 118.700 -0.074 0.000 2.431 200 N HA -0.055 4.685 4.740 -0.000 0.000 0.265 200 N C 0.718 176.188 175.510 -0.066 0.000 1.184 200 N CA -0.418 52.591 53.050 -0.068 0.000 0.943 200 N CB 0.683 39.133 38.487 -0.063 0.000 1.080 200 N HN 0.262 nan 8.380 nan 0.000 0.477 201 L N 3.353 124.542 121.223 -0.057 0.000 2.376 201 L HA 0.128 4.468 4.340 -0.000 0.000 0.219 201 L C 0.944 177.797 176.870 -0.028 0.000 1.133 201 L CA 0.664 55.480 54.840 -0.040 0.000 0.816 201 L CB -1.262 40.779 42.059 -0.030 0.000 0.933 201 L HN 0.562 nan 8.230 nan 0.000 0.449 202 A N -1.002 121.790 122.820 -0.046 0.000 2.366 202 A HA 0.409 4.729 4.320 -0.000 0.000 0.272 202 A C 1.224 178.722 177.584 -0.143 0.000 1.135 202 A CA 0.386 52.385 52.037 -0.063 0.000 0.804 202 A CB 0.033 18.953 19.000 -0.133 0.000 1.064 202 A HN 0.406 nan 8.150 nan 0.000 0.499 203 T N -0.619 113.894 114.554 -0.069 0.000 3.023 203 T HA 0.121 4.471 4.350 -0.000 0.000 0.253 203 T C 0.778 175.439 174.700 -0.065 0.000 1.038 203 T CA 0.451 62.511 62.100 -0.067 0.000 0.962 203 T CB -0.528 68.336 68.868 -0.007 0.000 1.018 203 T HN 0.846 nan 8.240 nan 0.000 0.521 204 H N 0.690 119.753 119.070 -0.010 0.000 2.598 204 H HA 0.601 5.157 4.556 -0.000 0.000 0.371 204 H C -0.749 174.567 175.328 -0.020 0.000 1.468 204 H CA -0.324 55.719 56.048 -0.009 0.000 1.454 204 H CB 0.541 30.301 29.762 -0.003 0.000 1.579 204 H HN 0.069 nan 8.280 nan 0.000 0.611 205 E N -0.562 119.707 120.200 0.115 0.000 2.191 205 E HA 0.408 4.758 4.350 -0.000 0.000 0.278 205 E C 0.230 176.901 176.600 0.118 0.000 0.972 205 E CA 0.642 57.066 56.400 0.040 0.000 0.804 205 E CB 1.155 30.883 29.700 0.047 0.000 1.110 205 E HN 0.999 nan 8.360 nan 0.000 0.394 206 G N 2.074 110.876 108.800 0.004 0.000 2.645 206 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.239 206 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.239 206 G C -1.059 173.840 174.900 -0.001 0.000 1.331 206 G CA -0.290 44.809 45.100 -0.001 0.000 0.890 206 G HN 0.439 nan 8.290 nan 0.000 0.572 207 Y N 1.635 122.030 120.300 0.157 0.000 2.341 207 Y HA 0.617 5.167 4.550 -0.000 0.000 0.340 207 Y C 1.065 177.025 175.900 0.100 0.000 0.997 207 Y CA -0.006 58.188 58.100 0.157 0.000 1.149 207 Y CB 1.469 39.992 38.460 0.104 0.000 1.171 207 Y HN 0.409 nan 8.280 nan 0.000 0.494 208 K N 4.942 125.443 120.400 0.170 0.000 2.508 208 K HA 0.422 4.742 4.320 -0.000 0.000 0.260 208 K C -3.052 173.509 176.600 -0.065 0.000 0.949 208 K CA -2.128 54.140 56.287 -0.031 0.000 0.834 208 K CB 2.645 35.002 32.500 -0.238 0.000 1.365 208 K HN 0.276 nan 8.250 nan 0.000 0.437 209 P HA 0.357 nan 4.420 nan 0.000 0.279 209 P C -0.723 176.537 177.300 -0.067 0.000 1.239 209 P CA -0.156 62.927 63.100 -0.027 0.000 0.789 209 P CB 0.890 32.585 31.700 -0.009 0.000 0.933 210 I N 0.988 121.534 120.570 -0.039 0.000 2.686 210 I HA 0.173 4.343 4.170 -0.000 0.000 0.295 210 I C 0.530 176.642 176.117 -0.009 0.000 1.114 210 I CA -1.026 60.251 61.300 -0.038 0.000 1.038 210 I CB 2.330 40.309 38.000 -0.035 0.000 1.238 210 I HN 0.302 nan 8.210 nan 0.000 0.420 211 S N 3.315 119.011 115.700 -0.007 0.000 2.560 211 S HA 0.115 4.585 4.470 -0.000 0.000 0.284 211 S C 1.033 175.637 174.600 0.007 0.000 1.327 211 S CA -0.784 57.416 58.200 0.001 0.000 1.055 211 S CB 1.337 64.537 63.200 -0.000 0.000 0.868 211 S HN 0.421 nan 8.310 nan 0.000 0.506 212 V N 2.434 122.354 119.914 0.009 0.000 2.568 212 V HA -0.167 3.953 4.120 -0.000 0.000 0.253 212 V C 2.404 178.505 176.094 0.011 0.000 1.072 212 V CA 2.175 64.482 62.300 0.013 0.000 1.084 212 V CB -1.320 30.510 31.823 0.012 0.000 0.676 212 V HN 0.841 nan 8.190 nan 0.000 0.469 213 E N 1.022 121.227 120.200 0.008 0.000 2.058 213 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 213 E C 2.302 178.908 176.600 0.009 0.000 0.997 213 E CA 1.683 58.087 56.400 0.007 0.000 0.801 213 E CB -0.696 29.008 29.700 0.005 0.000 0.746 213 E HN 0.594 nan 8.360 nan 0.000 0.450 214 A N 0.373 123.199 122.820 0.010 0.000 1.873 214 A HA -0.128 4.192 4.320 -0.000 0.000 0.215 214 A C 2.081 179.675 177.584 0.017 0.000 1.186 214 A CA 1.063 53.108 52.037 0.013 0.000 0.616 214 A CB -0.622 18.386 19.000 0.014 0.000 0.823 214 A HN 0.165 nan 8.150 nan 0.000 0.442 215 L N -0.183 121.052 121.223 0.020 0.000 2.043 215 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 215 L C 2.969 179.849 176.870 0.018 0.000 1.075 215 L CA 2.069 56.924 54.840 0.025 0.000 0.752 215 L CB -0.941 41.136 42.059 0.029 0.000 0.891 215 L HN 0.411 nan 8.230 nan 0.000 0.432 216 A N -1.121 121.708 122.820 0.014 0.000 1.930 216 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 216 A C 2.469 180.057 177.584 0.007 0.000 1.175 216 A CA 1.515 53.558 52.037 0.010 0.000 0.627 216 A CB -0.821 18.184 19.000 0.009 0.000 0.815 216 A HN 0.393 nan 8.150 nan 0.000 0.443 217 A N -0.187 122.637 122.820 0.007 0.000 1.933 217 A HA -0.040 4.280 4.320 -0.000 0.000 0.218 217 A C 2.073 179.658 177.584 0.003 0.000 1.175 217 A CA 1.404 53.444 52.037 0.005 0.000 0.628 217 A CB -0.585 18.419 19.000 0.006 0.000 0.814 217 A HN 0.471 nan 8.150 nan 0.000 0.444 218 L N -0.956 120.271 121.223 0.005 0.000 2.265 218 L HA -0.153 4.187 4.340 -0.000 0.000 0.215 218 L C 0.568 177.434 176.870 -0.006 0.000 1.117 218 L CA 0.808 55.649 54.840 0.001 0.000 0.782 218 L CB -0.595 41.469 42.059 0.008 0.000 0.914 218 L HN 0.412 nan 8.230 nan 0.000 0.441 219 D N -0.401 119.996 120.400 -0.004 0.000 2.803 219 D HA -0.118 4.522 4.640 -0.000 0.000 0.233 219 D C -2.157 174.132 176.300 -0.018 0.000 1.182 219 D CA -0.058 53.937 54.000 -0.008 0.000 0.726 219 D CB -0.167 40.627 40.800 -0.010 0.000 0.987 219 D HN 0.120 nan 8.370 nan 0.000 0.412 220 P HA 0.036 nan 4.420 nan 0.000 0.269 220 P C 1.187 178.465 177.300 -0.036 0.000 1.209 220 P CA -0.573 62.507 63.100 -0.033 0.000 0.776 220 P CB 0.955 32.643 31.700 -0.021 0.000 0.876 221 V N 1.241 121.116 119.914 -0.064 0.000 2.667 221 V HA 0.033 4.153 4.120 -0.000 0.000 0.252 221 V C 0.950 177.024 176.094 -0.033 0.000 1.065 221 V CA 2.213 64.478 62.300 -0.059 0.000 1.083 221 V CB -0.764 30.999 31.823 -0.100 0.000 0.692 221 V HN 0.768 nan 8.190 nan 0.000 0.468 222 A N -1.222 121.576 122.820 -0.036 0.000 2.594 222 A HA 0.712 5.032 4.320 -0.000 0.000 0.295 222 A C -1.446 176.162 177.584 0.040 0.000 1.071 222 A CA -0.372 51.684 52.037 0.031 0.000 0.685 222 A CB 1.995 21.062 19.000 0.111 0.000 1.285 222 A HN -0.081 nan 8.150 nan 0.000 0.405 223 V N 1.423 121.381 119.914 0.074 0.000 2.531 223 V HA 0.508 4.628 4.120 -0.000 0.000 0.301 223 V C -0.487 175.671 176.094 0.108 0.000 1.034 223 V CA -0.606 61.739 62.300 0.076 0.000 0.865 223 V CB 1.700 33.556 31.823 0.054 0.000 0.995 223 V HN 0.719 nan 8.190 nan 0.000 0.424 224 V N 6.442 126.431 119.914 0.126 0.000 2.370 224 V HA 0.501 4.621 4.120 -0.000 0.000 0.279 224 V C -0.224 175.930 176.094 0.101 0.000 1.029 224 V CA -0.285 62.093 62.300 0.130 0.000 0.870 224 V CB 1.456 33.384 31.823 0.175 0.000 0.984 224 V HN 0.686 nan 8.190 nan 0.000 0.451 225 I N 4.241 124.858 120.570 0.078 0.000 2.362 225 I HA 0.684 4.854 4.170 -0.000 0.000 0.289 225 I C 0.307 176.458 176.117 0.057 0.000 0.994 225 I CA -0.358 60.981 61.300 0.065 0.000 1.158 225 I CB 1.792 39.822 38.000 0.049 0.000 1.315 225 I HN 0.627 nan 8.210 nan 0.000 0.451 226 A N 5.146 128.001 122.820 0.059 0.000 2.328 226 A HA 0.423 4.743 4.320 -0.000 0.000 0.318 226 A C -0.846 176.755 177.584 0.028 0.000 1.347 226 A CA -0.501 51.564 52.037 0.046 0.000 0.842 226 A CB 0.307 19.342 19.000 0.058 0.000 1.148 226 A HN 0.670 nan 8.150 nan 0.000 0.499 227 D N 1.918 122.329 120.400 0.020 0.000 2.193 227 D HA 0.294 4.934 4.640 -0.000 0.000 0.244 227 D C 0.958 177.257 176.300 -0.001 0.000 1.064 227 D CA -0.410 53.594 54.000 0.008 0.000 0.845 227 D CB 1.198 42.003 40.800 0.009 0.000 1.148 227 D HN 0.533 nan 8.370 nan 0.000 0.464 228 R N 1.171 121.661 120.500 -0.016 0.000 2.115 228 R HA -0.028 4.311 4.340 -0.000 0.000 0.230 228 R C 1.674 177.958 176.300 -0.028 0.000 1.111 228 R CA 1.090 57.172 56.100 -0.029 0.000 0.976 228 R CB 0.227 30.490 30.300 -0.061 0.000 0.870 228 R HN 0.274 nan 8.270 nan 0.000 0.445 229 S N -0.418 115.267 115.700 -0.024 0.000 2.527 229 S HA 0.237 4.707 4.470 -0.000 0.000 0.227 229 S C 0.513 175.107 174.600 -0.010 0.000 1.059 229 S CA -0.079 58.108 58.200 -0.021 0.000 0.919 229 S CB 0.529 63.713 63.200 -0.026 0.000 0.805 229 S HN 0.007 nan 8.310 nan 0.000 0.500 230 L N 1.264 122.484 121.223 -0.005 0.000 2.313 230 L HA 0.658 4.998 4.340 -0.000 0.000 0.268 230 L C -0.165 176.708 176.870 0.005 0.000 1.010 230 L CA -0.547 54.293 54.840 0.000 0.000 0.814 230 L CB 1.589 43.648 42.059 0.001 0.000 1.304 230 L HN 0.123 nan 8.230 nan 0.000 0.441 231 E N -0.526 119.677 120.200 0.006 0.000 2.433 231 E HA 0.542 4.892 4.350 -0.000 0.000 0.273 231 E C 0.171 176.776 176.600 0.008 0.000 0.950 231 E CA -0.039 56.366 56.400 0.009 0.000 0.796 231 E CB 2.007 31.713 29.700 0.010 0.000 1.330 231 E HN 0.693 nan 8.360 nan 0.000 0.455 232 G N 2.176 110.981 108.800 0.009 0.000 2.632 232 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.322 232 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.322 232 G C 0.578 175.483 174.900 0.009 0.000 1.326 232 G CA 0.703 45.808 45.100 0.008 0.000 0.986 232 G HN 0.771 nan 8.290 nan 0.000 0.541 233 D N 0.673 121.078 120.400 0.007 0.000 2.218 233 D HA 0.010 4.650 4.640 -0.000 0.000 0.204 233 D C 2.739 179.043 176.300 0.007 0.000 0.976 233 D CA 1.763 55.767 54.000 0.008 0.000 0.853 233 D CB -0.572 40.232 40.800 0.006 0.000 0.939 233 D HN 0.675 nan 8.370 nan 0.000 0.481 234 A N 1.261 124.085 122.820 0.006 0.000 1.898 234 A HA -0.031 4.289 4.320 -0.000 0.000 0.216 234 A C 2.372 179.960 177.584 0.006 0.000 1.181 234 A CA 1.957 53.997 52.037 0.005 0.000 0.620 234 A CB -0.568 18.433 19.000 0.003 0.000 0.819 234 A HN 0.238 nan 8.150 nan 0.000 0.442 235 A N -0.131 122.694 122.820 0.008 0.000 1.902 235 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 235 A C 2.258 179.850 177.584 0.013 0.000 1.181 235 A CA 1.481 53.524 52.037 0.010 0.000 0.623 235 A CB -0.459 18.549 19.000 0.013 0.000 0.818 235 A HN 0.553 nan 8.150 nan 0.000 0.443 236 R N -0.535 119.973 120.500 0.014 0.000 2.073 236 R HA -0.078 4.262 4.340 -0.000 0.000 0.234 236 R C 2.535 178.843 176.300 0.013 0.000 1.134 236 R CA 1.248 57.357 56.100 0.015 0.000 0.952 236 R CB -0.533 29.776 30.300 0.015 0.000 0.850 236 R HN 0.503 nan 8.270 nan 0.000 0.433 237 A N 1.467 124.293 122.820 0.010 0.000 1.877 237 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 237 A C 2.414 180.003 177.584 0.008 0.000 1.186 237 A CA 1.776 53.818 52.037 0.008 0.000 0.620 237 A CB -0.685 18.319 19.000 0.006 0.000 0.822 237 A HN 0.407 nan 8.150 nan 0.000 0.443 238 A N -0.604 122.221 122.820 0.007 0.000 1.902 238 A HA -0.043 4.277 4.320 -0.000 0.000 0.217 238 A C 2.148 179.737 177.584 0.009 0.000 1.181 238 A CA 1.720 53.761 52.037 0.006 0.000 0.623 238 A CB -0.648 18.355 19.000 0.005 0.000 0.818 238 A HN 0.683 nan 8.150 nan 0.000 0.443 239 L N -0.310 120.920 121.223 0.012 0.000 2.012 239 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 239 L C 2.293 179.171 176.870 0.014 0.000 1.073 239 L CA 1.808 56.658 54.840 0.015 0.000 0.748 239 L CB -0.376 41.696 42.059 0.020 0.000 0.891 239 L HN 0.407 nan 8.230 nan 0.000 0.431 240 L N -1.054 120.177 121.223 0.013 0.000 2.156 240 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 240 L C 2.573 179.448 176.870 0.009 0.000 1.095 240 L CA 1.077 55.923 54.840 0.011 0.000 0.770 240 L CB -0.543 41.522 42.059 0.011 0.000 0.914 240 L HN 0.213 nan 8.230 nan 0.000 0.439 241 K N -0.032 120.373 120.400 0.008 0.000 2.002 241 K HA -0.200 4.120 4.320 -0.000 0.000 0.209 241 K C 2.024 178.627 176.600 0.006 0.000 1.048 241 K CA 1.509 57.800 56.287 0.006 0.000 0.930 241 K CB -0.097 32.406 32.500 0.005 0.000 0.714 241 K HN 0.409 nan 8.250 nan 0.000 0.438 242 Q N -0.079 119.725 119.800 0.007 0.000 2.432 242 Q HA 0.031 4.371 4.340 -0.000 0.000 0.205 242 Q C -0.127 175.878 176.000 0.008 0.000 0.945 242 Q CA 0.440 56.247 55.803 0.007 0.000 0.924 242 Q CB 0.381 29.123 28.738 0.006 0.000 1.016 242 Q HN 0.265 nan 8.270 nan 0.000 0.503 243 N N 0.168 118.874 118.700 0.010 0.000 2.687 243 N HA 0.143 4.883 4.740 -0.000 0.000 0.275 243 N C -2.468 173.048 175.510 0.011 0.000 1.789 243 N CA -0.894 52.163 53.050 0.011 0.000 0.806 243 N CB 1.329 39.825 38.487 0.015 0.000 1.256 243 N HN -0.045 nan 8.380 nan 0.000 0.500 244 P HA -0.142 nan 4.420 nan 0.000 0.217 244 P C 1.640 178.945 177.300 0.008 0.000 1.148 244 P CA 1.240 64.345 63.100 0.008 0.000 0.834 244 P CB 0.195 31.899 31.700 0.006 0.000 0.783 245 G N -0.541 108.264 108.800 0.009 0.000 2.470 245 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.220 245 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.220 245 G C 1.305 176.211 174.900 0.010 0.000 1.121 245 G CA 0.345 45.450 45.100 0.009 0.000 0.766 245 G HN 0.274 nan 8.290 nan 0.000 0.553 246 L N 0.319 121.549 121.223 0.012 0.000 2.395 246 L HA 0.092 4.432 4.340 -0.000 0.000 0.218 246 L C 3.194 180.071 176.870 0.012 0.000 1.130 246 L CA 0.513 55.361 54.840 0.014 0.000 0.826 246 L CB -0.302 41.768 42.059 0.018 0.000 0.941 246 L HN 0.268 nan 8.230 nan 0.000 0.451 247 A N 1.177 124.003 122.820 0.011 0.000 2.024 247 A HA -0.090 4.230 4.320 -0.000 0.000 0.220 247 A C -0.256 177.333 177.584 0.008 0.000 1.164 247 A CA 1.338 53.381 52.037 0.009 0.000 0.643 247 A CB -1.333 17.672 19.000 0.008 0.000 0.806 247 A HN 0.325 nan 8.150 nan 0.000 0.451 248 P HA 0.069 nan 4.420 nan 0.000 0.262 248 P C 0.258 177.561 177.300 0.004 0.000 1.304 248 P CA 0.608 63.711 63.100 0.005 0.000 0.859 248 P CB -0.469 31.233 31.700 0.004 0.000 1.310 249 T N -2.703 111.854 114.554 0.006 0.000 2.882 249 T HA 0.286 4.636 4.350 -0.000 0.000 0.287 249 T C 1.397 176.098 174.700 0.003 0.000 1.014 249 T CA -0.547 61.555 62.100 0.004 0.000 1.049 249 T CB 1.445 70.317 68.868 0.006 0.000 1.001 249 T HN -0.099 nan 8.240 nan 0.000 0.525 250 R N 1.042 121.541 120.500 -0.002 0.000 2.127 250 R HA -0.063 4.277 4.340 -0.000 0.000 0.238 250 R C 2.755 179.057 176.300 0.002 0.000 1.134 250 R CA 1.273 57.371 56.100 -0.003 0.000 0.975 250 R CB -0.903 29.391 30.300 -0.011 0.000 0.865 250 R HN 0.846 nan 8.270 nan 0.000 0.447 251 A N 1.415 124.237 122.820 0.004 0.000 1.865 251 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 251 A C 2.397 179.992 177.584 0.019 0.000 1.191 251 A CA 1.956 54.001 52.037 0.015 0.000 0.623 251 A CB -0.786 18.225 19.000 0.019 0.000 0.826 251 A HN 0.412 nan 8.150 nan 0.000 0.444 252 A N -0.798 122.031 122.820 0.016 0.000 1.898 252 A HA -0.141 4.178 4.320 -0.000 0.000 0.216 252 A C 2.296 179.887 177.584 0.013 0.000 1.181 252 A CA 1.622 53.668 52.037 0.016 0.000 0.620 252 A CB -0.526 18.483 19.000 0.014 0.000 0.819 252 A HN 0.494 nan 8.150 nan 0.000 0.442 253 R N 0.069 120.575 120.500 0.010 0.000 2.081 253 R HA -0.145 4.195 4.340 -0.000 0.000 0.235 253 R C 0.191 176.497 176.300 0.009 0.000 1.131 253 R CA 1.851 57.956 56.100 0.008 0.000 0.960 253 R CB -0.393 29.910 30.300 0.005 0.000 0.856 253 R HN 0.419 nan 8.270 nan 0.000 0.436 254 D N -0.606 119.800 120.400 0.011 0.000 2.325 254 D HA 0.107 4.747 4.640 -0.000 0.000 0.225 254 D C 0.470 176.781 176.300 0.018 0.000 1.096 254 D CA 0.779 54.787 54.000 0.013 0.000 0.844 254 D CB 0.277 41.084 40.800 0.012 0.000 0.925 254 D HN 0.492 nan 8.370 nan 0.000 0.513 255 G N 2.032 110.843 108.800 0.019 0.000 2.314 255 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.292 255 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.292 255 G C 0.429 175.346 174.900 0.029 0.000 1.059 255 G CA -0.301 44.812 45.100 0.021 0.000 0.982 255 G HN 0.348 nan 8.290 nan 0.000 0.505 256 R N -0.504 120.017 120.500 0.035 0.000 2.816 256 R HA 0.289 4.629 4.340 -0.000 0.000 0.382 256 R C 0.331 176.666 176.300 0.059 0.000 1.140 256 R CA -0.440 55.691 56.100 0.052 0.000 1.050 256 R CB 0.496 30.832 30.300 0.061 0.000 1.396 256 R HN 0.361 nan 8.270 nan 0.000 0.583 257 L N 2.590 123.840 121.223 0.046 0.000 2.288 257 L HA 0.369 4.709 4.340 -0.000 0.000 0.283 257 L C -0.271 176.627 176.870 0.046 0.000 1.072 257 L CA -0.404 54.464 54.840 0.047 0.000 0.862 257 L CB 0.594 42.673 42.059 0.035 0.000 1.245 257 L HN 0.102 nan 8.230 nan 0.000 0.432 258 L N 3.894 125.154 121.223 0.061 0.000 2.305 258 L HA 0.394 4.734 4.340 -0.000 0.000 0.281 258 L C -0.061 176.833 176.870 0.040 0.000 1.085 258 L CA -0.680 54.186 54.840 0.044 0.000 0.813 258 L CB 1.533 43.621 42.059 0.048 0.000 1.157 258 L HN 0.193 nan 8.230 nan 0.000 0.436 259 V N 4.703 124.631 119.914 0.023 0.000 2.383 259 V HA 0.312 4.432 4.120 -0.000 0.000 0.275 259 V C -0.004 176.099 176.094 0.015 0.000 1.036 259 V CA -0.399 61.914 62.300 0.023 0.000 0.889 259 V CB 1.602 33.435 31.823 0.017 0.000 0.985 259 V HN 0.437 nan 8.190 nan 0.000 0.459 260 L N 3.919 125.156 121.223 0.024 0.000 2.325 260 L HA 0.593 4.933 4.340 -0.000 0.000 0.278 260 L C 0.074 176.954 176.870 0.017 0.000 1.023 260 L CA -0.203 54.647 54.840 0.017 0.000 0.811 260 L CB 1.683 43.763 42.059 0.036 0.000 1.249 260 L HN 0.658 nan 8.230 nan 0.000 0.431 261 D N 5.814 126.215 120.400 0.002 0.000 2.389 261 D HA 0.062 4.702 4.640 -0.000 0.000 0.263 261 D C -1.633 174.674 176.300 0.011 0.000 1.255 261 D CA -1.571 52.430 54.000 0.002 0.000 0.914 261 D CB 1.197 41.974 40.800 -0.038 0.000 1.116 261 D HN 0.381 nan 8.370 nan 0.000 0.502 262 P HA -0.185 nan 4.420 nan 0.000 0.218 262 P C 1.116 178.435 177.300 0.032 0.000 1.148 262 P CA 1.305 64.422 63.100 0.029 0.000 0.822 262 P CB -0.188 31.526 31.700 0.024 0.000 0.784 263 T N -2.383 112.193 114.554 0.037 0.000 2.977 263 T HA -0.063 4.287 4.350 -0.000 0.000 0.271 263 T C 1.944 176.643 174.700 -0.001 0.000 1.105 263 T CA 0.554 62.680 62.100 0.042 0.000 1.116 263 T CB -1.248 67.678 68.868 0.098 0.000 0.878 263 T HN 0.066 nan 8.240 nan 0.000 0.509 264 L N -0.162 121.048 121.223 -0.022 0.000 2.456 264 L HA 0.189 4.529 4.340 -0.000 0.000 0.224 264 L C 1.842 178.728 176.870 0.026 0.000 1.148 264 L CA 0.830 55.657 54.840 -0.021 0.000 0.825 264 L CB -0.280 41.770 42.059 -0.014 0.000 0.937 264 L HN 0.353 nan 8.230 nan 0.000 0.450 265 L N -1.266 119.984 121.223 0.045 0.000 2.808 265 L HA 0.208 4.548 4.340 -0.000 0.000 0.246 265 L C -0.036 176.868 176.870 0.057 0.000 1.153 265 L CA -0.287 54.598 54.840 0.074 0.000 0.956 265 L CB 0.624 42.745 42.059 0.104 0.000 1.270 265 L HN -0.120 nan 8.230 nan 0.000 0.528 266 V N 0.065 120.004 119.914 0.042 0.000 2.547 266 V HA 0.607 4.727 4.120 -0.000 0.000 0.299 266 V C 1.076 177.193 176.094 0.037 0.000 1.040 266 V CA -0.262 62.063 62.300 0.043 0.000 0.913 266 V CB 1.236 33.094 31.823 0.058 0.000 0.992 266 V HN 0.402 nan 8.190 nan 0.000 0.449 267 G N 2.884 111.704 108.800 0.034 0.000 2.221 267 G HA2 0.200 4.160 3.960 -0.000 0.000 0.265 267 G HA3 0.200 4.160 3.960 -0.000 0.000 0.265 267 G C 0.797 175.726 174.900 0.048 0.000 1.041 267 G CA 0.325 45.450 45.100 0.041 0.000 0.807 267 G HN 2.354 nan 8.290 nan 0.000 0.502 268 G N -1.814 107.001 108.800 0.026 0.000 2.782 268 G HA2 0.142 4.102 3.960 -0.000 0.000 0.228 268 G HA3 0.142 4.102 3.960 -0.000 0.000 0.228 268 G C -0.208 174.682 174.900 -0.017 0.000 1.372 268 G CA -0.339 44.759 45.100 -0.004 0.000 0.862 268 G HN 1.349 nan 8.290 nan 0.000 0.547 269 L N 1.981 123.155 121.223 -0.082 0.000 2.562 269 L HA 0.503 4.843 4.340 -0.000 0.000 0.271 269 L C 1.530 178.478 176.870 0.129 0.000 1.167 269 L CA 1.198 55.978 54.840 -0.101 0.000 0.917 269 L CB -0.041 41.855 42.059 -0.272 0.000 1.187 269 L HN 1.142 nan 8.230 nan 0.000 0.482 270 G N 4.574 113.409 108.800 0.058 0.000 2.491 270 G HA2 0.558 4.518 3.960 -0.000 0.000 0.327 270 G HA3 0.558 4.518 3.960 -0.000 0.000 0.327 270 G C -1.844 172.949 174.900 -0.178 0.000 1.189 270 G CA -0.886 44.136 45.100 -0.130 0.000 0.956 270 G HN 0.538 nan 8.290 nan 0.000 0.491 271 P HA -0.079 nan 4.420 nan 0.000 0.225 271 P C 1.109 178.321 177.300 -0.147 0.000 1.148 271 P CA 0.764 63.526 63.100 -0.563 0.000 0.779 271 P CB 0.391 31.414 31.700 -1.128 0.000 0.780 272 R N -0.900 119.503 120.500 -0.161 0.000 2.300 272 R HA 0.222 4.562 4.340 -0.000 0.000 0.199 272 R C 2.393 178.668 176.300 -0.042 0.000 0.920 272 R CA -0.057 55.976 56.100 -0.111 0.000 1.046 272 R CB -0.421 29.775 30.300 -0.173 0.000 0.984 272 R HN 0.223 nan 8.270 nan 0.000 0.493 273 L N 0.950 122.198 121.223 0.041 0.000 2.042 273 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 273 L C -0.739 176.154 176.870 0.038 0.000 1.076 273 L CA 1.665 56.565 54.840 0.100 0.000 0.749 273 L CB -1.226 40.987 42.059 0.256 0.000 0.893 273 L HN 0.068 nan 8.230 nan 0.000 0.432 274 P HA -0.163 nan 4.420 nan 0.000 0.215 274 P C 0.980 178.217 177.300 -0.105 0.000 1.153 274 P CA 1.389 64.416 63.100 -0.121 0.000 0.853 274 P CB 0.001 31.586 31.700 -0.192 0.000 0.788 275 D N -1.130 119.217 120.400 -0.089 0.000 2.144 275 D HA -0.073 4.567 4.640 -0.000 0.000 0.200 275 D C 2.207 178.445 176.300 -0.103 0.000 0.978 275 D CA 1.507 55.447 54.000 -0.100 0.000 0.833 275 D CB -0.825 39.923 40.800 -0.086 0.000 0.961 275 D HN 0.175 nan 8.370 nan 0.000 0.470 276 G N 1.115 109.869 108.800 -0.076 0.000 2.418 276 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.217 276 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.217 276 G C 1.831 176.678 174.900 -0.089 0.000 1.158 276 G CA 0.161 45.220 45.100 -0.069 0.000 0.771 276 G HN 0.229 nan 8.290 nan 0.000 0.545 277 L N 0.646 121.825 121.223 -0.074 0.000 2.083 277 L HA -0.047 4.293 4.340 -0.000 0.000 0.209 277 L C 3.376 180.129 176.870 -0.195 0.000 1.083 277 L CA 0.899 55.678 54.840 -0.103 0.000 0.752 277 L CB -0.396 41.615 42.059 -0.081 0.000 0.899 277 L HN 0.309 nan 8.230 nan 0.000 0.433 278 A N 0.129 122.814 122.820 -0.224 0.000 1.902 278 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 278 A C 2.542 179.943 177.584 -0.305 0.000 1.181 278 A CA 1.690 53.532 52.037 -0.326 0.000 0.623 278 A CB -0.579 18.252 19.000 -0.282 0.000 0.818 278 A HN 0.390 nan 8.150 nan 0.000 0.443 279 A N -0.348 122.338 122.820 -0.223 0.000 1.873 279 A HA 0.031 4.351 4.320 -0.000 0.000 0.215 279 A C 2.188 179.619 177.584 -0.256 0.000 1.186 279 A CA 1.365 53.284 52.037 -0.197 0.000 0.616 279 A CB -0.604 18.308 19.000 -0.147 0.000 0.823 279 A HN 0.443 nan 8.150 nan 0.000 0.442 280 L N 0.490 121.521 121.223 -0.320 0.000 2.017 280 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 280 L C 3.087 179.526 176.870 -0.719 0.000 1.073 280 L CA 1.788 56.267 54.840 -0.603 0.000 0.745 280 L CB -0.473 41.250 42.059 -0.561 0.000 0.894 280 L HN 0.628 nan 8.230 nan 0.000 0.432 281 S N -0.208 115.297 115.700 -0.325 0.000 2.399 281 S HA -0.156 4.314 4.470 -0.000 0.000 0.231 281 S C 2.081 176.809 174.600 0.213 0.000 1.022 281 S CA 0.837 59.074 58.200 0.060 0.000 0.983 281 S CB -0.418 62.807 63.200 0.043 0.000 0.803 281 S HN 0.368 nan 8.310 nan 0.000 0.480 282 A N 1.875 124.660 122.820 -0.058 0.000 1.930 282 A HA 0.405 4.725 4.320 -0.000 0.000 0.217 282 A C 2.493 180.151 177.584 0.123 0.000 1.175 282 A CA 1.476 53.569 52.037 0.094 0.000 0.627 282 A CB -1.307 17.663 19.000 -0.051 0.000 0.815 282 A HN 0.846 nan 8.150 nan 0.000 0.443 283 A N -1.244 121.555 122.820 -0.036 0.000 1.968 283 A HA 0.100 4.420 4.320 -0.000 0.000 0.217 283 A C 1.984 179.658 177.584 0.149 0.000 1.169 283 A CA 1.000 53.031 52.037 -0.010 0.000 0.638 283 A CB -0.663 18.256 19.000 -0.135 0.000 0.812 283 A HN 0.557 nan 8.150 nan 0.000 0.446 284 F N -2.561 117.418 119.950 0.048 0.000 2.367 284 F HA -0.022 4.505 4.527 -0.000 0.000 0.298 284 F C 0.249 175.832 175.800 -0.362 0.000 1.094 284 F CA 0.302 58.224 58.000 -0.130 0.000 1.409 284 F CB 0.123 39.060 39.000 -0.105 0.000 1.064 284 F HN 0.203 nan 8.300 nan 0.000 0.528 285 Y N 0.512 121.007 120.300 0.324 0.000 2.658 285 Y HA 0.248 4.798 4.550 -0.000 0.000 0.362 285 Y C -1.742 174.269 175.900 0.184 0.000 1.017 285 Y CA -2.666 55.558 58.100 0.207 0.000 1.134 285 Y CB -0.143 38.412 38.460 0.159 0.000 1.144 285 Y HN -0.158 nan 8.280 nan 0.000 0.655 286 P HA -0.123 nan 4.420 nan 0.000 0.223 286 P C 0.696 178.076 177.300 0.133 0.000 1.144 286 P CA 1.180 64.371 63.100 0.153 0.000 0.783 286 P CB 0.465 32.222 31.700 0.094 0.000 0.771 287 S N -0.794 114.980 115.700 0.124 0.000 2.679 287 S HA 0.417 4.887 4.470 -0.000 0.000 0.233 287 S C 0.799 175.436 174.600 0.061 0.000 0.951 287 S CA -0.253 57.995 58.200 0.079 0.000 0.973 287 S CB -0.192 63.040 63.200 0.053 0.000 0.778 287 S HN 0.232 nan 8.310 nan 0.000 0.477 288 A N 1.431 124.314 122.820 0.106 0.000 2.386 288 A HA 0.578 4.898 4.320 -0.000 0.000 0.311 288 A C -0.224 177.481 177.584 0.202 0.000 1.068 288 A CA -0.793 51.269 52.037 0.043 0.000 0.743 288 A CB 0.972 19.852 19.000 -0.199 0.000 1.258 288 A HN 0.226 nan 8.150 nan 0.000 0.429 289 K N 3.232 123.735 120.400 0.172 0.000 2.412 289 K HA 0.187 4.507 4.320 -0.000 0.000 0.284 289 K C -2.076 174.777 176.600 0.422 0.000 1.046 289 K CA -1.209 55.209 56.287 0.219 0.000 0.999 289 K CB 0.328 32.918 32.500 0.150 0.000 0.941 289 K HN 0.511 nan 8.250 nan 0.000 0.474 290 P HA -0.047 nan 4.420 nan 0.000 0.271 290 P C -0.082 177.198 177.300 -0.034 0.000 1.233 290 P CA -0.060 63.122 63.100 0.137 0.000 0.789 290 P CB 0.678 32.392 31.700 0.023 0.000 0.951 291 L N 0.557 121.545 121.223 -0.392 0.000 2.453 291 L HA 0.111 4.451 4.340 -0.000 0.000 0.261 291 L C 0.965 177.721 176.870 -0.189 0.000 1.179 291 L CA -0.339 54.288 54.840 -0.355 0.000 0.813 291 L CB 0.386 42.103 42.059 -0.569 0.000 1.110 291 L HN 0.388 nan 8.230 nan 0.000 0.466 292 S N 1.400 117.026 115.700 -0.124 0.000 2.498 292 S HA 0.196 4.666 4.470 -0.000 0.000 0.281 292 S C -0.061 174.481 174.600 -0.095 0.000 1.265 292 S CA -0.299 57.852 58.200 -0.082 0.000 1.071 292 S CB 0.370 63.539 63.200 -0.051 0.000 0.894 292 S HN 0.817 nan 8.310 nan 0.000 0.491 299 L N -1.093 120.109 121.223 -0.034 0.000 2.591 299 L HA 0.599 4.939 4.340 -0.000 0.000 0.228 299 L C 0.260 177.107 176.870 -0.039 0.000 1.133 299 L CA 0.023 54.836 54.840 -0.045 0.000 0.880 299 L CB 0.093 42.105 42.059 -0.078 0.000 1.033 299 L HN -0.035 nan 8.230 nan 0.000 0.450 300 L N 1.435 122.635 121.223 -0.038 0.000 2.555 300 L HA 0.728 5.068 4.340 -0.000 0.000 0.264 300 L C -0.175 176.678 176.870 -0.029 0.000 0.972 300 L CA -0.224 54.593 54.840 -0.039 0.000 0.876 300 L CB 1.436 43.453 42.059 -0.069 0.000 1.216 300 L HN 0.029 nan 8.230 nan 0.000 0.415 301 G N 2.918 111.709 108.800 -0.014 0.000 2.338 301 G HA2 0.438 4.398 3.960 -0.000 0.000 0.298 301 G HA3 0.438 4.398 3.960 -0.000 0.000 0.298 301 G C -0.742 174.155 174.900 -0.005 0.000 1.140 301 G CA -0.418 44.678 45.100 -0.007 0.000 0.860 301 G HN 0.562 nan 8.290 nan 0.000 0.470 302 D N 0.704 121.101 120.400 -0.005 0.000 2.294 302 D HA 0.214 4.854 4.640 -0.000 0.000 0.250 302 D C -0.492 175.813 176.300 0.008 0.000 1.058 302 D CA -0.090 53.911 54.000 0.001 0.000 0.950 302 D CB 2.094 42.893 40.800 -0.002 0.000 1.158 302 D HN 0.271 nan 8.370 nan 0.000 0.453 303 D N -0.546 119.862 120.400 0.014 0.000 2.210 303 D HA 0.120 4.760 4.640 -0.000 0.000 0.249 303 D C 0.476 176.785 176.300 0.014 0.000 1.078 303 D CA -0.301 53.708 54.000 0.016 0.000 0.875 303 D CB 1.025 41.837 40.800 0.022 0.000 1.175 303 D HN 0.221 nan 8.370 nan 0.000 0.440 304 S N 0.564 116.271 115.700 0.012 0.000 2.603 304 S HA 0.111 4.581 4.470 -0.000 0.000 0.232 304 S C 0.609 175.216 174.600 0.010 0.000 1.016 304 S CA -0.345 57.861 58.200 0.011 0.000 0.976 304 S CB -0.115 63.090 63.200 0.008 0.000 0.921 304 S HN 0.467 nan 8.310 nan 0.000 0.516 305 T N 0.638 115.198 114.554 0.011 0.000 2.943 305 T HA 0.793 5.143 4.350 -0.000 0.000 0.284 305 T C -0.300 174.406 174.700 0.011 0.000 1.015 305 T CA -0.856 61.250 62.100 0.010 0.000 1.042 305 T CB 1.605 70.479 68.868 0.010 0.000 1.055 305 T HN 0.099 nan 8.240 nan 0.000 0.500 306 R N 0.335 120.841 120.500 0.009 0.000 2.987 306 R HA 0.724 5.064 4.340 -0.000 0.000 0.248 306 R C 0.228 176.532 176.300 0.008 0.000 1.264 306 R CA -0.853 55.253 56.100 0.009 0.000 1.026 306 R CB 0.851 31.156 30.300 0.009 0.000 1.286 306 R HN 0.845 nan 8.270 nan 0.000 0.483 307 T N -1.291 113.267 114.554 0.007 0.000 3.340 307 T HA 0.280 4.630 4.350 -0.000 0.000 0.272 307 T C 0.393 175.096 174.700 0.005 0.000 0.965 307 T CA 0.473 62.576 62.100 0.006 0.000 1.040 307 T CB 0.484 69.356 68.868 0.006 0.000 1.183 307 T HN 0.904 nan 8.240 nan 0.000 0.478 308 G N 0.000 108.803 108.800 0.005 0.000 5.446 308 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 308 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 308 G CA 0.000 45.102 45.100 0.004 0.000 0.502 308 G HN 0.000 nan 8.290 nan 0.000 0.925