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 1mla_1_A DATA FIRST_RESID 3 DATA SEQUENCE QFAFVFPGQG SQTVGMLADM AASYPIVEET FAEASAALGY DLWALTQQGP DATA SEQUENCE AEELNKTWQT QPALLTASVA LYRVWQQQGG KAPAMMAGHS LGEYSALVCA DATA SEQUENCE GVIDFADAVR LVEMRGKFMQ EAVPEGTGAM AAIIGLDDAS IAKACEEAAE DATA SEQUENCE GQVVSPVNFN SPGQVVIAGH KEAVERAGAA CKAAGAKRAL PLPVSVPSHC DATA SEQUENCE ALMKPAADKL AVELAKITFN APTVPVVNNV DVKCETNGDA IRDALVRQLY DATA SEQUENCE NPVQWTKSVE YMAAQGVEHL YEVGPGKVLT GLTKRIVDTL TASALNEPSA DATA SEQUENCE MAAAL 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.066 176.000 0.110 0.000 1.003 3 Q CA 0.000 55.806 55.803 0.006 0.000 1.022 3 Q CB 0.000 28.698 28.738 -0.067 0.000 1.108 4 F N -0.543 119.451 119.950 0.073 0.000 2.593 4 F HA 1.016 5.545 4.527 0.004 0.000 0.320 4 F C -0.863 174.976 175.800 0.065 0.000 1.060 4 F CA -1.008 57.054 58.000 0.102 0.000 0.940 4 F CB 1.325 40.468 39.000 0.239 0.000 1.268 4 F HN 0.556 nan 8.300 nan 0.000 0.475 5 A N 1.448 124.442 122.820 0.291 0.000 2.423 5 A HA 0.819 5.141 4.320 0.004 0.000 0.304 5 A C -1.984 175.889 177.584 0.481 0.000 1.104 5 A CA -0.579 51.579 52.037 0.202 0.000 0.757 5 A CB 1.124 20.193 19.000 0.115 0.000 1.313 5 A HN 0.619 nan 8.150 nan 0.000 0.423 6 F N 1.167 121.200 119.950 0.140 0.000 2.427 6 F HA 0.528 5.057 4.527 0.003 0.000 0.346 6 F C 0.350 176.081 175.800 -0.114 0.000 1.120 6 F CA -1.229 56.751 58.000 -0.032 0.000 1.033 6 F CB 1.780 40.729 39.000 -0.086 0.000 1.126 6 F HN 0.479 nan 8.300 nan 0.000 0.462 7 V N 1.338 121.203 119.914 -0.082 0.000 2.628 7 V HA 0.683 4.805 4.120 0.004 0.000 0.306 7 V C -1.149 174.779 176.094 -0.276 0.000 1.045 7 V CA -0.998 61.336 62.300 0.057 0.000 0.905 7 V CB 1.942 33.962 31.823 0.329 0.000 0.997 7 V HN 0.428 nan 8.190 nan 0.000 0.436 8 F N 4.600 124.622 119.950 0.121 0.000 2.493 8 F HA 0.709 5.239 4.527 0.005 0.000 0.329 8 F C -2.153 173.634 175.800 -0.022 0.000 1.126 8 F CA -2.336 55.687 58.000 0.038 0.000 0.937 8 F CB 2.399 41.433 39.000 0.057 0.000 1.146 8 F HN 0.406 nan 8.300 nan 0.000 0.442 9 P HA 0.306 nan 4.420 nan 0.000 0.274 9 P C -0.225 177.085 177.300 0.017 0.000 1.246 9 P CA -0.067 63.009 63.100 -0.039 0.000 0.795 9 P CB 1.557 33.216 31.700 -0.068 0.000 1.006 10 G N 0.306 109.080 108.800 -0.043 0.000 2.971 10 G HA2 0.258 4.221 3.960 0.004 0.000 0.235 10 G HA3 0.258 4.221 3.960 0.004 0.000 0.235 10 G C -0.589 174.301 174.900 -0.016 0.000 1.351 10 G CA -0.684 44.430 45.100 0.023 0.000 1.039 10 G HN 0.496 nan 8.290 nan 0.000 0.563 11 Q N -0.558 119.248 119.800 0.011 0.000 2.333 11 Q HA 0.333 4.675 4.340 0.004 0.000 0.299 11 Q C 1.130 177.105 176.000 -0.041 0.000 1.067 11 Q CA 1.397 57.195 55.803 -0.008 0.000 0.943 11 Q CB 0.766 29.511 28.738 0.011 0.000 1.233 11 Q HN 1.202 nan 8.270 nan 0.000 0.401 12 G N 1.090 109.863 108.800 -0.045 0.000 2.284 12 G HA2 -0.267 3.695 3.960 0.004 0.000 0.216 12 G HA3 -0.267 3.695 3.960 0.004 0.000 0.216 12 G C 0.931 175.794 174.900 -0.062 0.000 1.009 12 G CA 0.224 45.288 45.100 -0.059 0.000 0.625 12 G HN 0.527 nan 8.290 nan 0.000 0.501 13 S N 1.631 117.295 115.700 -0.060 0.000 2.558 13 S HA 0.142 4.614 4.470 0.004 0.000 0.217 13 S C 1.176 175.759 174.600 -0.028 0.000 0.975 13 S CA 0.914 59.083 58.200 -0.050 0.000 0.912 13 S CB 0.062 63.229 63.200 -0.055 0.000 0.776 13 S HN 0.882 nan 8.310 nan 0.000 0.526 14 Q N 2.308 122.093 119.800 -0.024 0.000 2.340 14 Q HA 0.316 4.658 4.340 0.004 0.000 0.249 14 Q C -0.454 175.527 176.000 -0.031 0.000 0.957 14 Q CA -0.007 55.787 55.803 -0.016 0.000 0.882 14 Q CB 0.382 29.111 28.738 -0.016 0.000 1.235 14 Q HN 0.204 nan 8.270 nan 0.000 0.439 15 T N -2.134 112.399 114.554 -0.034 0.000 2.923 15 T HA 0.434 4.787 4.350 0.004 0.000 0.311 15 T C -0.262 174.398 174.700 -0.066 0.000 1.183 15 T CA -0.875 61.197 62.100 -0.047 0.000 1.020 15 T CB 1.193 70.037 68.868 -0.041 0.000 1.165 15 T HN 0.391 nan 8.240 nan 0.000 0.482 16 V N 2.351 122.217 119.914 -0.079 0.000 2.599 16 V HA 0.442 4.564 4.120 0.004 0.000 0.300 16 V C 1.770 177.793 176.094 -0.118 0.000 1.034 16 V CA 1.585 63.820 62.300 -0.109 0.000 1.115 16 V CB 0.168 31.930 31.823 -0.101 0.000 0.934 16 V HN 1.631 nan 8.190 nan 0.000 0.485 17 G N 3.766 112.461 108.800 -0.174 0.000 2.175 17 G HA2 -0.237 3.726 3.960 0.004 0.000 0.244 17 G HA3 -0.237 3.726 3.960 0.004 0.000 0.244 17 G C 0.189 175.008 174.900 -0.135 0.000 0.982 17 G CA 0.111 45.108 45.100 -0.170 0.000 0.641 17 G HN 0.950 nan 8.290 nan 0.000 0.527 18 M N -0.066 119.467 119.600 -0.113 0.000 2.250 18 M HA 0.586 5.069 4.480 0.004 0.000 0.337 18 M C 1.466 177.762 176.300 -0.007 0.000 1.161 18 M CA 0.704 55.980 55.300 -0.040 0.000 1.088 18 M CB 0.245 32.841 32.600 -0.008 0.000 1.639 18 M HN 0.596 nan 8.290 nan 0.000 0.447 19 L N 0.116 121.385 121.223 0.076 0.000 4.696 19 L HA -0.334 4.009 4.340 0.004 0.000 0.425 19 L C 1.747 178.757 176.870 0.234 0.000 1.115 19 L CA 0.473 55.415 54.840 0.170 0.000 0.996 19 L CB -2.234 39.987 42.059 0.270 0.000 2.077 19 L HN 1.092 nan 8.230 nan 0.000 0.792 20 A N -0.107 122.800 122.820 0.144 0.000 1.908 20 A HA -0.222 4.100 4.320 0.004 0.000 0.218 20 A C 1.855 179.536 177.584 0.161 0.000 1.181 20 A CA 2.193 54.334 52.037 0.174 0.000 0.627 20 A CB -0.235 18.796 19.000 0.053 0.000 0.818 20 A HN 0.583 nan 8.150 nan 0.000 0.445 21 D N -0.807 119.661 120.400 0.113 0.000 2.123 21 D HA -0.092 4.550 4.640 0.004 0.000 0.200 21 D C 2.024 178.400 176.300 0.125 0.000 0.976 21 D CA 1.012 55.069 54.000 0.096 0.000 0.831 21 D CB -0.268 40.575 40.800 0.073 0.000 0.974 21 D HN 0.263 nan 8.370 nan 0.000 0.469 22 M N 0.878 120.576 119.600 0.162 0.000 2.108 22 M HA -0.104 4.379 4.480 0.004 0.000 0.261 22 M C 2.347 178.781 176.300 0.223 0.000 1.066 22 M CA 0.784 56.221 55.300 0.229 0.000 1.107 22 M CB -1.007 31.707 32.600 0.190 0.000 1.356 22 M HN -0.065 nan 8.290 nan 0.000 0.406 23 A N -0.078 122.839 122.820 0.163 0.000 1.972 23 A HA 0.013 4.335 4.320 0.004 0.000 0.219 23 A C 2.370 179.969 177.584 0.024 0.000 1.169 23 A CA 1.908 53.969 52.037 0.041 0.000 0.635 23 A CB -0.774 18.194 19.000 -0.054 0.000 0.810 23 A HN 0.499 nan 8.150 nan 0.000 0.446 24 A N -0.807 122.048 122.820 0.058 0.000 1.969 24 A HA 0.008 4.330 4.320 0.004 0.000 0.218 24 A C 2.339 179.896 177.584 -0.045 0.000 1.169 24 A CA 1.906 53.951 52.037 0.014 0.000 0.635 24 A CB -0.489 18.529 19.000 0.030 0.000 0.810 24 A HN 0.442 nan 8.150 nan 0.000 0.445 25 S N -2.014 113.643 115.700 -0.072 0.000 2.458 25 S HA 0.157 4.630 4.470 0.004 0.000 0.223 25 S C -0.351 173.956 174.600 -0.489 0.000 1.019 25 S CA 0.288 58.302 58.200 -0.311 0.000 0.937 25 S CB -0.134 62.788 63.200 -0.464 0.000 0.788 25 S HN 0.554 nan 8.310 nan 0.000 0.511 26 Y N 0.665 120.951 120.300 -0.024 0.000 2.376 26 Y HA 0.385 4.938 4.550 0.004 0.000 0.326 26 Y C -2.291 173.575 175.900 -0.056 0.000 0.970 26 Y CA -2.388 55.692 58.100 -0.032 0.000 1.248 26 Y CB 1.189 39.638 38.460 -0.019 0.000 1.117 26 Y HN -0.003 nan 8.280 nan 0.000 0.476 27 P HA -0.173 nan 4.420 nan 0.000 0.219 27 P C 1.654 178.944 177.300 -0.017 0.000 1.146 27 P CA 1.276 64.367 63.100 -0.014 0.000 0.808 27 P CB 0.416 32.103 31.700 -0.021 0.000 0.779 28 I N -1.159 119.428 120.570 0.027 0.000 2.756 28 I HA -0.175 3.997 4.170 0.004 0.000 0.262 28 I C 1.653 177.764 176.117 -0.010 0.000 1.225 28 I CA 0.834 62.135 61.300 0.002 0.000 1.472 28 I CB 0.045 38.050 38.000 0.008 0.000 1.094 28 I HN -0.192 nan 8.210 nan 0.000 0.454 29 V N 0.769 120.683 119.914 -0.001 0.000 2.237 29 V HA -0.294 3.829 4.120 0.004 0.000 0.245 29 V C 2.227 178.304 176.094 -0.030 0.000 1.046 29 V CA 2.123 64.434 62.300 0.018 0.000 1.007 29 V CB -0.659 31.166 31.823 0.003 0.000 0.638 29 V HN 0.430 nan 8.190 nan 0.000 0.445 30 E N -0.411 119.622 120.200 -0.279 0.000 2.204 30 E HA -0.209 4.143 4.350 0.004 0.000 0.194 30 E C 2.233 178.770 176.600 -0.106 0.000 0.989 30 E CA 1.021 57.181 56.400 -0.401 0.000 0.824 30 E CB -0.067 29.288 29.700 -0.575 0.000 0.756 30 E HN 0.671 nan 8.360 nan 0.000 0.477 31 E N -0.094 120.069 120.200 -0.061 0.000 2.077 31 E HA -0.140 4.212 4.350 0.004 0.000 0.193 31 E C 2.021 178.633 176.600 0.019 0.000 0.989 31 E CA 1.425 57.816 56.400 -0.015 0.000 0.800 31 E CB 0.030 29.718 29.700 -0.020 0.000 0.746 31 E HN 0.159 nan 8.360 nan 0.000 0.452 32 T N 0.590 115.145 114.554 0.002 0.000 2.777 32 T HA -0.121 4.232 4.350 0.004 0.000 0.266 32 T C 1.480 176.203 174.700 0.038 0.000 1.040 32 T CA 0.947 63.011 62.100 -0.061 0.000 1.141 32 T CB -0.330 68.422 68.868 -0.194 0.000 0.868 32 T HN 0.087 nan 8.240 nan 0.000 0.444 33 F N 1.602 121.578 119.950 0.042 0.000 2.216 33 F HA 0.046 4.575 4.527 0.004 0.000 0.300 33 F C 2.579 178.435 175.800 0.093 0.000 1.085 33 F CA 0.696 58.770 58.000 0.122 0.000 1.326 33 F CB -0.551 38.550 39.000 0.170 0.000 1.027 33 F HN 0.131 nan 8.300 nan 0.000 0.497 34 A N -0.395 122.544 122.820 0.197 0.000 1.930 34 A HA -0.222 4.101 4.320 0.004 0.000 0.217 34 A C 2.156 179.799 177.584 0.098 0.000 1.175 34 A CA 1.732 53.843 52.037 0.122 0.000 0.627 34 A CB -0.768 18.273 19.000 0.068 0.000 0.815 34 A HN 0.453 nan 8.150 nan 0.000 0.443 35 E N 0.030 120.302 120.200 0.121 0.000 2.072 35 E HA -0.104 4.248 4.350 0.004 0.000 0.191 35 E C 2.076 178.731 176.600 0.091 0.000 0.985 35 E CA 1.077 57.558 56.400 0.135 0.000 0.801 35 E CB -0.279 29.553 29.700 0.220 0.000 0.750 35 E HN 0.504 nan 8.360 nan 0.000 0.452 36 A N 0.471 123.358 122.820 0.113 0.000 1.930 36 A HA -0.130 4.192 4.320 0.004 0.000 0.217 36 A C 2.364 179.885 177.584 -0.106 0.000 1.175 36 A CA 1.667 53.654 52.037 -0.083 0.000 0.627 36 A CB -0.512 18.447 19.000 -0.068 0.000 0.815 36 A HN 0.293 nan 8.150 nan 0.000 0.443 37 S N -0.030 115.649 115.700 -0.035 0.000 2.382 37 S HA -0.042 4.430 4.470 0.004 0.000 0.228 37 S C 2.253 176.812 174.600 -0.070 0.000 1.027 37 S CA 1.123 59.272 58.200 -0.085 0.000 0.991 37 S CB -0.411 62.800 63.200 0.019 0.000 0.823 37 S HN 0.791 nan 8.310 nan 0.000 0.469 38 A N 1.300 124.106 122.820 -0.024 0.000 1.969 38 A HA 0.179 4.501 4.320 0.004 0.000 0.218 38 A C 2.275 179.835 177.584 -0.039 0.000 1.169 38 A CA 1.548 53.576 52.037 -0.015 0.000 0.635 38 A CB -0.806 18.198 19.000 0.006 0.000 0.810 38 A HN 0.510 nan 8.150 nan 0.000 0.445 39 A N -0.799 121.975 122.820 -0.076 0.000 1.970 39 A HA 0.205 4.527 4.320 0.004 0.000 0.216 39 A C 2.011 179.539 177.584 -0.093 0.000 1.170 39 A CA 1.158 53.138 52.037 -0.095 0.000 0.645 39 A CB -0.312 18.593 19.000 -0.159 0.000 0.816 39 A HN 0.442 nan 8.150 nan 0.000 0.447 40 L N -2.026 119.117 121.223 -0.133 0.000 2.354 40 L HA 0.243 4.585 4.340 0.004 0.000 0.212 40 L C 1.722 178.581 176.870 -0.019 0.000 1.091 40 L CA 0.672 55.436 54.840 -0.126 0.000 0.828 40 L CB 0.027 41.866 42.059 -0.367 0.000 0.973 40 L HN 0.540 nan 8.230 nan 0.000 0.461 41 G N -0.111 108.674 108.800 -0.025 0.000 2.141 41 G HA2 -0.306 3.656 3.960 0.004 0.000 0.242 41 G HA3 -0.306 3.656 3.960 0.004 0.000 0.242 41 G C -0.054 174.952 174.900 0.175 0.000 0.982 41 G CA 0.312 45.457 45.100 0.073 0.000 0.662 41 G HN 0.448 nan 8.290 nan 0.000 0.527 42 Y N -2.153 118.180 120.300 0.054 0.000 2.625 42 Y HA 0.730 5.282 4.550 0.003 0.000 0.338 42 Y C -0.810 175.141 175.900 0.084 0.000 1.123 42 Y CA -1.795 56.342 58.100 0.061 0.000 1.046 42 Y CB 0.869 39.363 38.460 0.056 0.000 1.299 42 Y HN -0.014 nan 8.280 nan 0.000 0.464 43 D N 2.187 122.737 120.400 0.250 0.000 2.374 43 D HA 0.063 4.705 4.640 0.004 0.000 0.240 43 D C 0.381 176.820 176.300 0.232 0.000 1.229 43 D CA 0.090 54.199 54.000 0.182 0.000 0.895 43 D CB 1.316 42.222 40.800 0.177 0.000 1.046 43 D HN 0.755 nan 8.370 nan 0.000 0.498 44 L N 6.129 127.434 121.223 0.137 0.000 2.156 44 L HA 0.031 4.374 4.340 0.004 0.000 0.208 44 L C 1.877 178.950 176.870 0.338 0.000 1.095 44 L CA 1.205 56.185 54.840 0.233 0.000 0.770 44 L CB -0.466 41.700 42.059 0.178 0.000 0.914 44 L HN 0.584 nan 8.230 nan 0.000 0.439 45 W N 0.114 121.493 121.300 0.132 0.000 2.355 45 W HA -0.238 4.424 4.660 0.003 0.000 0.309 45 W C 2.151 178.606 176.519 -0.106 0.000 1.206 45 W CA 1.559 58.794 57.345 -0.184 0.000 1.284 45 W CB -0.072 29.276 29.460 -0.188 0.000 1.145 45 W HN 0.325 nan 8.180 nan 0.000 0.502 46 A N 0.871 123.682 122.820 -0.015 0.000 1.902 46 A HA -0.246 4.076 4.320 0.004 0.000 0.217 46 A C 1.920 179.426 177.584 -0.130 0.000 1.181 46 A CA 1.750 53.726 52.037 -0.103 0.000 0.623 46 A CB -1.209 17.812 19.000 0.035 0.000 0.818 46 A HN 0.367 nan 8.150 nan 0.000 0.443 47 L N 0.536 121.750 121.223 -0.015 0.000 2.042 47 L HA -0.154 4.189 4.340 0.004 0.000 0.210 47 L C 2.742 179.546 176.870 -0.110 0.000 1.076 47 L CA 3.017 57.849 54.840 -0.012 0.000 0.749 47 L CB -0.934 41.200 42.059 0.126 0.000 0.893 47 L HN 0.572 nan 8.230 nan 0.000 0.432 48 T N -4.096 110.348 114.554 -0.183 0.000 2.915 48 T HA -0.142 4.210 4.350 0.004 0.000 0.269 48 T C 1.758 176.212 174.700 -0.409 0.000 1.071 48 T CA 1.085 63.023 62.100 -0.269 0.000 1.132 48 T CB -0.285 68.397 68.868 -0.310 0.000 0.878 48 T HN 0.404 nan 8.240 nan 0.000 0.479 49 Q N 0.114 119.574 119.800 -0.566 0.000 2.250 49 Q HA 0.193 4.536 4.340 0.004 0.000 0.200 49 Q C 2.163 177.994 176.000 -0.282 0.000 0.941 49 Q CA 0.869 56.363 55.803 -0.515 0.000 0.872 49 Q CB 0.064 28.385 28.738 -0.696 0.000 0.965 49 Q HN 0.582 nan 8.270 nan 0.000 0.480 50 Q N -0.942 118.728 119.800 -0.217 0.000 2.353 50 Q HA 0.216 4.558 4.340 0.004 0.000 0.240 50 Q C 0.993 176.928 176.000 -0.108 0.000 0.868 50 Q CA 0.723 56.445 55.803 -0.135 0.000 0.944 50 Q CB 1.117 29.794 28.738 -0.101 0.000 1.104 50 Q HN 0.289 nan 8.270 nan 0.000 0.531 51 G N 2.522 111.254 108.800 -0.114 0.000 2.561 51 G HA2 -0.278 3.684 3.960 0.004 0.000 0.289 51 G HA3 -0.278 3.684 3.960 0.004 0.000 0.289 51 G C -2.094 172.759 174.900 -0.077 0.000 1.169 51 G CA 0.114 45.158 45.100 -0.093 0.000 0.980 51 G HN 0.283 nan 8.290 nan 0.000 0.550 52 P HA 0.446 nan 4.420 nan 0.000 0.272 52 P C 0.977 178.231 177.300 -0.076 0.000 1.254 52 P CA 0.919 63.978 63.100 -0.068 0.000 0.795 52 P CB 0.401 32.068 31.700 -0.056 0.000 1.022 53 A N 0.204 122.981 122.820 -0.071 0.000 2.019 53 A HA -0.186 4.136 4.320 0.004 0.000 0.219 53 A C 2.104 179.638 177.584 -0.082 0.000 1.164 53 A CA 1.694 53.686 52.037 -0.074 0.000 0.644 53 A CB -1.046 17.916 19.000 -0.062 0.000 0.805 53 A HN 0.550 nan 8.150 nan 0.000 0.449 54 E N 0.220 120.374 120.200 -0.077 0.000 2.274 54 E HA -0.098 4.255 4.350 0.004 0.000 0.194 54 E C 1.809 178.335 176.600 -0.123 0.000 0.996 54 E CA 0.864 57.212 56.400 -0.088 0.000 0.840 54 E CB -0.153 29.507 29.700 -0.066 0.000 0.772 54 E HN 0.540 nan 8.360 nan 0.000 0.491 55 E N -0.067 120.060 120.200 -0.121 0.000 2.072 55 E HA -0.127 4.225 4.350 0.004 0.000 0.190 55 E C 2.002 178.485 176.600 -0.195 0.000 0.982 55 E CA 0.531 56.835 56.400 -0.160 0.000 0.803 55 E CB -0.358 29.265 29.700 -0.128 0.000 0.755 55 E HN 0.238 nan 8.360 nan 0.000 0.453 56 L N 1.823 122.960 121.223 -0.143 0.000 2.191 56 L HA -0.093 4.249 4.340 0.004 0.000 0.212 56 L C 1.232 178.008 176.870 -0.156 0.000 1.103 56 L CA 1.451 56.214 54.840 -0.129 0.000 0.769 56 L CB -0.347 41.656 42.059 -0.092 0.000 0.908 56 L HN -0.032 nan 8.230 nan 0.000 0.438 57 N N -0.296 118.305 118.700 -0.164 0.000 2.412 57 N HA -0.002 4.740 4.740 0.004 0.000 0.184 57 N C 0.024 175.383 175.510 -0.251 0.000 1.101 57 N CA 0.298 53.249 53.050 -0.164 0.000 0.881 57 N CB -0.085 38.332 38.487 -0.116 0.000 0.969 57 N HN 0.365 nan 8.380 nan 0.000 0.459 58 K N 0.575 120.729 120.400 -0.410 0.000 2.412 58 K HA -0.001 4.321 4.320 0.004 0.000 0.284 58 K C 1.201 177.351 176.600 -0.749 0.000 1.046 58 K CA 0.131 55.967 56.287 -0.752 0.000 0.999 58 K CB 0.831 32.623 32.500 -1.179 0.000 0.941 58 K HN -0.091 nan 8.250 nan 0.000 0.474 59 T N 2.882 117.174 114.554 -0.437 0.000 2.833 59 T HA -0.129 4.223 4.350 0.004 0.000 0.269 59 T C 1.267 175.916 174.700 -0.084 0.000 1.054 59 T CA 1.468 63.473 62.100 -0.159 0.000 1.135 59 T CB -0.066 68.813 68.868 0.017 0.000 0.869 59 T HN 0.763 nan 8.240 nan 0.000 0.466 60 W N 0.570 121.845 121.300 -0.043 0.000 2.825 60 W HA 0.196 4.859 4.660 0.004 0.000 0.243 60 W C 1.765 178.278 176.519 -0.009 0.000 1.293 60 W CA -0.005 57.307 57.345 -0.054 0.000 1.403 60 W CB -0.237 29.181 29.460 -0.070 0.000 1.134 60 W HN 0.272 nan 8.180 nan 0.000 0.666 61 Q N 0.314 119.888 119.800 -0.377 0.000 2.390 61 Q HA -0.027 4.316 4.340 0.004 0.000 0.216 61 Q C 2.081 178.026 176.000 -0.092 0.000 0.916 61 Q CA 1.458 57.154 55.803 -0.178 0.000 0.911 61 Q CB -0.242 28.301 28.738 -0.325 0.000 1.035 61 Q HN 0.210 nan 8.270 nan 0.000 0.541 62 T N 1.825 116.288 114.554 -0.151 0.000 2.684 62 T HA -0.211 4.141 4.350 0.004 0.000 0.267 62 T C 1.807 176.491 174.700 -0.026 0.000 1.036 62 T CA 1.439 63.493 62.100 -0.077 0.000 1.148 62 T CB -0.204 68.610 68.868 -0.090 0.000 0.863 62 T HN 0.264 nan 8.240 nan 0.000 0.436 63 Q N 0.474 120.255 119.800 -0.033 0.000 2.046 63 Q HA -0.054 4.288 4.340 0.004 0.000 0.200 63 Q C -0.397 175.589 176.000 -0.024 0.000 0.975 63 Q CA 1.350 57.135 55.803 -0.030 0.000 0.836 63 Q CB -1.123 27.579 28.738 -0.060 0.000 0.896 63 Q HN 0.443 nan 8.270 nan 0.000 0.428 64 P HA -0.170 nan 4.420 nan 0.000 0.216 64 P C 0.856 178.166 177.300 0.017 0.000 1.150 64 P CA 1.887 64.973 63.100 -0.023 0.000 0.837 64 P CB -0.111 31.580 31.700 -0.014 0.000 0.786 65 A N -0.681 122.181 122.820 0.070 0.000 1.902 65 A HA -0.145 4.177 4.320 0.004 0.000 0.217 65 A C 2.269 179.939 177.584 0.144 0.000 1.181 65 A CA 1.405 53.535 52.037 0.154 0.000 0.623 65 A CB -1.602 17.488 19.000 0.149 0.000 0.818 65 A HN 0.119 nan 8.150 nan 0.000 0.443 66 L N -1.173 120.104 121.223 0.089 0.000 2.109 66 L HA -0.102 4.241 4.340 0.004 0.000 0.207 66 L C 2.560 179.485 176.870 0.091 0.000 1.086 66 L CA 1.052 55.948 54.840 0.094 0.000 0.760 66 L CB -0.394 41.704 42.059 0.065 0.000 0.910 66 L HN 0.504 nan 8.230 nan 0.000 0.437 67 L N -0.596 120.664 121.223 0.062 0.000 2.017 67 L HA -0.217 4.125 4.340 0.004 0.000 0.208 67 L C 2.436 179.359 176.870 0.087 0.000 1.073 67 L CA 2.018 56.899 54.840 0.068 0.000 0.745 67 L CB -0.494 41.588 42.059 0.039 0.000 0.894 67 L HN 0.139 nan 8.230 nan 0.000 0.432 68 T N -0.184 114.388 114.554 0.030 0.000 2.821 68 T HA -0.098 4.254 4.350 0.004 0.000 0.267 68 T C 1.907 176.468 174.700 -0.232 0.000 1.046 68 T CA 1.132 63.160 62.100 -0.120 0.000 1.139 68 T CB -0.480 68.114 68.868 -0.457 0.000 0.871 68 T HN 0.540 nan 8.240 nan 0.000 0.454 69 A N 1.373 124.196 122.820 0.004 0.000 1.902 69 A HA -0.100 4.223 4.320 0.004 0.000 0.217 69 A C 2.624 180.307 177.584 0.164 0.000 1.181 69 A CA 1.961 54.146 52.037 0.246 0.000 0.623 69 A CB -0.900 18.297 19.000 0.329 0.000 0.818 69 A HN 0.430 nan 8.150 nan 0.000 0.443 70 S N -0.578 115.212 115.700 0.150 0.000 2.368 70 S HA -0.113 4.360 4.470 0.004 0.000 0.224 70 S C 1.885 176.598 174.600 0.189 0.000 1.029 70 S CA 1.399 59.727 58.200 0.213 0.000 0.988 70 S CB -0.400 63.000 63.200 0.333 0.000 0.838 70 S HN 0.335 nan 8.310 nan 0.000 0.462 71 V N 1.998 121.953 119.914 0.070 0.000 2.515 71 V HA -0.166 3.956 4.120 0.004 0.000 0.250 71 V C 2.575 178.649 176.094 -0.034 0.000 1.058 71 V CA 1.531 63.823 62.300 -0.013 0.000 1.064 71 V CB -1.173 30.515 31.823 -0.225 0.000 0.675 71 V HN 0.522 nan 8.190 nan 0.000 0.461 72 A N -0.028 122.754 122.820 -0.063 0.000 1.902 72 A HA -0.165 4.157 4.320 0.004 0.000 0.217 72 A C 2.206 179.809 177.584 0.032 0.000 1.181 72 A CA 1.807 53.831 52.037 -0.021 0.000 0.623 72 A CB -0.508 18.548 19.000 0.092 0.000 0.818 72 A HN 0.507 nan 8.150 nan 0.000 0.443 73 L N -2.336 118.929 121.223 0.070 0.000 2.093 73 L HA -0.175 4.168 4.340 0.004 0.000 0.208 73 L C 2.588 179.497 176.870 0.064 0.000 1.085 73 L CA 1.616 56.471 54.840 0.026 0.000 0.755 73 L CB -0.643 41.419 42.059 0.005 0.000 0.904 73 L HN 0.564 nan 8.230 nan 0.000 0.435 74 Y N 1.124 121.449 120.300 0.042 0.000 2.181 74 Y HA -0.236 4.316 4.550 0.004 0.000 0.288 74 Y C 2.751 178.742 175.900 0.152 0.000 1.146 74 Y CA 1.498 59.685 58.100 0.145 0.000 1.164 74 Y CB -0.166 38.423 38.460 0.216 0.000 0.982 74 Y HN -0.020 nan 8.280 nan 0.000 0.515 75 R N -0.907 119.630 120.500 0.061 0.000 2.120 75 R HA -0.130 4.213 4.340 0.004 0.000 0.234 75 R C 2.184 178.436 176.300 -0.081 0.000 1.123 75 R CA 1.394 57.467 56.100 -0.045 0.000 0.975 75 R CB -0.568 29.705 30.300 -0.044 0.000 0.866 75 R HN 0.260 nan 8.270 nan 0.000 0.446 76 V N 0.498 120.357 119.914 -0.092 0.000 2.295 76 V HA -0.284 3.838 4.120 0.004 0.000 0.246 76 V C 2.047 178.060 176.094 -0.136 0.000 1.049 76 V CA 1.673 63.856 62.300 -0.194 0.000 1.024 76 V CB -0.624 30.964 31.823 -0.391 0.000 0.648 76 V HN 0.559 nan 8.190 nan 0.000 0.447 77 W N 0.705 121.850 121.300 -0.258 0.000 2.333 77 W HA -0.230 4.432 4.660 0.003 0.000 0.316 77 W C 2.402 178.802 176.519 -0.198 0.000 1.215 77 W CA 2.162 59.383 57.345 -0.206 0.000 1.278 77 W CB -0.314 29.073 29.460 -0.122 0.000 1.154 77 W HN 0.325 nan 8.180 nan 0.000 0.486 78 Q N -0.092 119.635 119.800 -0.121 0.000 2.050 78 Q HA -0.314 4.028 4.340 0.004 0.000 0.202 78 Q C 2.362 178.267 176.000 -0.159 0.000 0.980 78 Q CA 2.043 57.736 55.803 -0.183 0.000 0.840 78 Q CB -0.694 27.926 28.738 -0.197 0.000 0.898 78 Q HN 0.469 nan 8.270 nan 0.000 0.424 79 Q N 0.309 120.034 119.800 -0.124 0.000 2.096 79 Q HA -0.193 4.149 4.340 0.004 0.000 0.204 79 Q C 1.451 177.390 176.000 -0.101 0.000 0.982 79 Q CA 1.064 56.815 55.803 -0.086 0.000 0.850 79 Q CB 0.229 28.935 28.738 -0.053 0.000 0.901 79 Q HN 0.296 nan 8.270 nan 0.000 0.422 80 Q N -0.868 118.844 119.800 -0.147 0.000 2.415 80 Q HA 0.080 4.422 4.340 0.004 0.000 0.206 80 Q C 0.704 176.563 176.000 -0.236 0.000 0.946 80 Q CA 0.821 56.530 55.803 -0.156 0.000 0.951 80 Q CB 0.651 29.297 28.738 -0.154 0.000 1.026 80 Q HN 0.619 nan 8.270 nan 0.000 0.510 81 G N 0.436 109.083 108.800 -0.255 0.000 2.147 81 G HA2 -0.234 3.728 3.960 0.004 0.000 0.244 81 G HA3 -0.234 3.728 3.960 0.004 0.000 0.244 81 G C 0.463 175.114 174.900 -0.415 0.000 1.005 81 G CA -0.059 44.888 45.100 -0.256 0.000 0.713 81 G HN 0.548 nan 8.290 nan 0.000 0.515 82 G N -0.386 107.947 108.800 -0.778 0.000 2.491 82 G HA2 0.476 4.439 3.960 0.004 0.000 0.242 82 G HA3 0.476 4.439 3.960 0.004 0.000 0.242 82 G C 0.273 174.891 174.900 -0.470 0.000 1.266 82 G CA -0.256 44.037 45.100 -1.345 0.000 0.844 82 G HN 0.227 nan 8.290 nan 0.000 0.571 83 K N 0.355 120.756 120.400 0.001 0.000 2.154 83 K HA 0.472 4.794 4.320 0.004 0.000 0.264 83 K C 0.706 177.631 176.600 0.541 0.000 1.008 83 K CA -0.455 55.998 56.287 0.277 0.000 0.937 83 K CB 1.460 34.116 32.500 0.260 0.000 1.002 83 K HN 0.602 nan 8.250 nan 0.000 0.469 84 A N 4.467 127.430 122.820 0.239 0.000 2.540 84 A HA 0.164 4.486 4.320 0.004 0.000 0.239 84 A C -1.804 175.663 177.584 -0.196 0.000 1.061 84 A CA -0.668 51.427 52.037 0.096 0.000 0.758 84 A CB -0.757 18.261 19.000 0.030 0.000 0.991 84 A HN 0.419 nan 8.150 nan 0.000 0.502 85 P HA 0.209 nan 4.420 nan 0.000 0.272 85 P C 0.670 177.682 177.300 -0.480 0.000 1.230 85 P CA 0.389 63.005 63.100 -0.805 0.000 0.788 85 P CB 1.098 32.361 31.700 -0.729 0.000 0.949 86 A N 2.867 125.403 122.820 -0.474 0.000 1.930 86 A HA 0.028 4.350 4.320 0.004 0.000 0.217 86 A C 1.382 178.884 177.584 -0.135 0.000 1.175 86 A CA 1.563 53.449 52.037 -0.252 0.000 0.627 86 A CB -0.652 18.218 19.000 -0.216 0.000 0.815 86 A HN 0.761 nan 8.150 nan 0.000 0.443 87 M N -4.178 115.363 119.600 -0.098 0.000 2.949 87 M HA 0.717 5.199 4.480 0.004 0.000 0.270 87 M C -1.667 174.675 176.300 0.069 0.000 1.221 87 M CA -0.677 54.620 55.300 -0.005 0.000 0.818 87 M CB 1.482 34.093 32.600 0.017 0.000 1.635 87 M HN -0.001 nan 8.290 nan 0.000 0.492 88 M N 0.940 120.621 119.600 0.134 0.000 2.550 88 M HA 0.933 5.415 4.480 0.004 0.000 0.292 88 M C -1.310 175.143 176.300 0.255 0.000 1.221 88 M CA -0.595 54.862 55.300 0.262 0.000 0.873 88 M CB 2.809 35.600 32.600 0.319 0.000 1.727 88 M HN 0.959 nan 8.290 nan 0.000 0.459 89 A N 0.731 123.776 122.820 0.375 0.000 2.604 89 A HA 0.954 5.277 4.320 0.004 0.000 0.295 89 A C -1.136 176.805 177.584 0.595 0.000 1.067 89 A CA -0.513 51.754 52.037 0.384 0.000 0.683 89 A CB 1.927 21.086 19.000 0.265 0.000 1.281 89 A HN 0.944 nan 8.150 nan 0.000 0.407 90 G N -0.037 109.081 108.800 0.529 0.000 2.659 90 G HA2 0.543 4.505 3.960 0.004 0.000 0.296 90 G HA3 0.543 4.505 3.960 0.004 0.000 0.296 90 G C -1.461 173.605 174.900 0.277 0.000 1.369 90 G CA -0.429 44.927 45.100 0.426 0.000 0.937 90 G HN 0.846 nan 8.290 nan 0.000 0.485 91 H N 1.707 120.715 119.070 -0.103 0.000 2.705 91 H HA 0.425 4.984 4.556 0.004 0.000 0.291 91 H C 1.196 176.506 175.328 -0.029 0.000 1.085 91 H CA 1.015 56.929 56.048 -0.224 0.000 1.357 91 H CB 1.180 30.566 29.762 -0.627 0.000 1.419 91 H HN 0.764 nan 8.280 nan 0.000 0.462 92 S N 3.883 119.603 115.700 0.033 0.000 4.158 92 S HA -0.307 4.165 4.470 0.004 0.000 0.538 92 S C 1.855 176.618 174.600 0.272 0.000 1.845 92 S CA 1.546 59.847 58.200 0.168 0.000 4.227 92 S CB -1.203 62.156 63.200 0.264 0.000 0.452 92 S HN 0.671 nan 8.310 nan 0.000 0.455 93 L N 2.504 123.876 121.223 0.249 0.000 2.079 93 L HA -0.018 4.324 4.340 0.004 0.000 0.210 93 L C 2.511 179.534 176.870 0.256 0.000 1.081 93 L CA 2.993 57.972 54.840 0.231 0.000 0.752 93 L CB -2.032 40.090 42.059 0.106 0.000 0.896 93 L HN 0.803 nan 8.230 nan 0.000 0.433 94 G N -0.475 108.445 108.800 0.200 0.000 2.479 94 G HA2 -0.329 3.633 3.960 0.004 0.000 0.220 94 G HA3 -0.329 3.633 3.960 0.004 0.000 0.220 94 G C 1.436 176.428 174.900 0.152 0.000 1.115 94 G CA 0.795 46.012 45.100 0.194 0.000 0.757 94 G HN 0.607 nan 8.290 nan 0.000 0.560 95 E N -0.599 119.696 120.200 0.159 0.000 2.110 95 E HA -0.167 4.186 4.350 0.004 0.000 0.193 95 E C 1.965 178.516 176.600 -0.081 0.000 0.988 95 E CA 0.824 57.251 56.400 0.044 0.000 0.804 95 E CB -0.227 29.477 29.700 0.007 0.000 0.745 95 E HN 0.611 nan 8.360 nan 0.000 0.458 96 Y N 0.361 120.648 120.300 -0.022 0.000 2.242 96 Y HA -0.150 4.402 4.550 0.003 0.000 0.291 96 Y C 2.713 178.519 175.900 -0.156 0.000 1.137 96 Y CA 1.383 59.448 58.100 -0.059 0.000 1.181 96 Y CB -0.258 38.190 38.460 -0.021 0.000 0.989 96 Y HN 0.039 nan 8.280 nan 0.000 0.527 97 S N -0.154 115.505 115.700 -0.068 0.000 2.368 97 S HA -0.219 4.253 4.470 0.004 0.000 0.225 97 S C 2.350 176.478 174.600 -0.787 0.000 1.030 97 S CA 0.980 58.974 58.200 -0.343 0.000 0.999 97 S CB -0.681 62.326 63.200 -0.322 0.000 0.844 97 S HN 0.518 nan 8.310 nan 0.000 0.459 98 A N 1.643 123.961 122.820 -0.838 0.000 1.877 98 A HA -0.009 4.313 4.320 0.004 0.000 0.216 98 A C 2.116 179.483 177.584 -0.362 0.000 1.186 98 A CA 1.185 52.801 52.037 -0.702 0.000 0.620 98 A CB -0.778 18.108 19.000 -0.190 0.000 0.822 98 A HN 0.451 nan 8.150 nan 0.000 0.443 99 L N -0.525 120.548 121.223 -0.249 0.000 2.131 99 L HA -0.150 4.192 4.340 0.004 0.000 0.210 99 L C 2.487 179.241 176.870 -0.193 0.000 1.092 99 L CA 0.845 55.571 54.840 -0.191 0.000 0.759 99 L CB -0.532 41.409 42.059 -0.196 0.000 0.903 99 L HN 0.250 nan 8.230 nan 0.000 0.435 100 V N -0.980 118.821 119.914 -0.188 0.000 2.270 100 V HA -0.299 3.823 4.120 0.004 0.000 0.245 100 V C 2.549 178.542 176.094 -0.168 0.000 1.043 100 V CA 1.855 64.080 62.300 -0.125 0.000 1.014 100 V CB -0.469 31.336 31.823 -0.030 0.000 0.645 100 V HN 0.548 nan 8.190 nan 0.000 0.447 101 C N 0.510 119.613 119.300 -0.329 0.000 2.422 101 C HA -0.028 4.434 4.460 0.004 0.000 0.279 101 C C 2.813 177.616 174.990 -0.312 0.000 1.305 101 C CA 0.639 59.341 59.018 -0.526 0.000 1.757 101 C CB -1.397 25.758 27.740 -0.976 0.000 1.962 101 C HN 0.605 nan 8.230 nan 0.000 0.499 102 A N -0.475 122.227 122.820 -0.198 0.000 2.238 102 A HA 0.422 4.744 4.320 0.004 0.000 0.208 102 A C 1.801 179.360 177.584 -0.041 0.000 1.177 102 A CA 1.185 53.175 52.037 -0.078 0.000 0.804 102 A CB -0.758 18.205 19.000 -0.062 0.000 0.823 102 A HN 1.213 nan 8.150 nan 0.000 0.482 103 G N -1.955 106.815 108.800 -0.050 0.000 2.143 103 G HA2 -0.279 3.684 3.960 0.004 0.000 0.249 103 G HA3 -0.279 3.684 3.960 0.004 0.000 0.249 103 G C 0.890 175.755 174.900 -0.058 0.000 0.981 103 G CA 0.527 45.611 45.100 -0.027 0.000 0.665 103 G HN 0.608 nan 8.290 nan 0.000 0.528 104 V N 0.026 119.878 119.914 -0.105 0.000 2.407 104 V HA 0.253 4.375 4.120 0.004 0.000 0.245 104 V C 1.504 177.414 176.094 -0.305 0.000 1.041 104 V CA 1.868 64.072 62.300 -0.160 0.000 1.040 104 V CB -0.093 31.635 31.823 -0.158 0.000 0.671 104 V HN 0.479 nan 8.190 nan 0.000 0.455 105 I N 0.352 120.738 120.570 -0.307 0.000 2.509 105 I HA 0.337 4.509 4.170 0.004 0.000 0.293 105 I C -0.508 175.527 176.117 -0.137 0.000 1.020 105 I CA -0.713 60.384 61.300 -0.338 0.000 1.088 105 I CB 1.872 39.651 38.000 -0.368 0.000 1.267 105 I HN 0.066 nan 8.210 nan 0.000 0.430 106 D N 3.160 123.506 120.400 -0.090 0.000 2.443 106 D HA -0.074 4.568 4.640 0.004 0.000 0.239 106 D C 0.829 177.147 176.300 0.030 0.000 1.136 106 D CA 0.193 54.188 54.000 -0.008 0.000 0.879 106 D CB 0.776 41.571 40.800 -0.010 0.000 1.195 106 D HN 0.398 nan 8.370 nan 0.000 0.443 107 F N 4.012 123.928 119.950 -0.057 0.000 2.095 107 F HA -0.173 4.357 4.527 0.004 0.000 0.298 107 F C 2.032 177.799 175.800 -0.054 0.000 1.104 107 F CA 1.999 59.965 58.000 -0.058 0.000 1.232 107 F CB -0.688 38.285 39.000 -0.047 0.000 0.987 107 F HN 0.478 nan 8.300 nan 0.000 0.475 108 A N -0.180 122.484 122.820 -0.261 0.000 1.933 108 A HA -0.168 4.154 4.320 0.004 0.000 0.218 108 A C 1.983 179.419 177.584 -0.247 0.000 1.175 108 A CA 1.849 53.677 52.037 -0.348 0.000 0.628 108 A CB -0.974 17.937 19.000 -0.148 0.000 0.814 108 A HN 0.455 nan 8.150 nan 0.000 0.444 109 D N 0.166 120.480 120.400 -0.143 0.000 2.117 109 D HA -0.052 4.590 4.640 0.004 0.000 0.197 109 D C 2.245 178.483 176.300 -0.104 0.000 0.987 109 D CA 1.557 55.502 54.000 -0.093 0.000 0.829 109 D CB -0.426 40.344 40.800 -0.050 0.000 0.961 109 D HN 0.414 nan 8.370 nan 0.000 0.460 110 A N 0.543 123.288 122.820 -0.124 0.000 1.933 110 A HA -0.117 4.205 4.320 0.004 0.000 0.218 110 A C 2.528 180.014 177.584 -0.163 0.000 1.175 110 A CA 1.039 53.025 52.037 -0.084 0.000 0.628 110 A CB -0.706 18.276 19.000 -0.031 0.000 0.814 110 A HN 0.135 nan 8.150 nan 0.000 0.444 111 V N 0.098 119.824 119.914 -0.314 0.000 2.287 111 V HA -0.300 3.822 4.120 0.004 0.000 0.248 111 V C 2.677 178.652 176.094 -0.199 0.000 1.053 111 V CA 2.399 64.508 62.300 -0.319 0.000 1.027 111 V CB -0.783 30.725 31.823 -0.524 0.000 0.646 111 V HN 0.558 nan 8.190 nan 0.000 0.447 112 R N -0.644 119.752 120.500 -0.173 0.000 2.096 112 R HA -0.141 4.201 4.340 0.004 0.000 0.235 112 R C 2.211 178.450 176.300 -0.101 0.000 1.127 112 R CA 1.453 57.486 56.100 -0.112 0.000 0.968 112 R CB -0.548 29.701 30.300 -0.085 0.000 0.861 112 R HN 0.382 nan 8.270 nan 0.000 0.440 113 L N 1.036 122.206 121.223 -0.089 0.000 2.046 113 L HA -0.133 4.209 4.340 0.004 0.000 0.208 113 L C 2.170 178.943 176.870 -0.162 0.000 1.077 113 L CA 1.548 56.346 54.840 -0.070 0.000 0.747 113 L CB -0.261 41.809 42.059 0.018 0.000 0.896 113 L HN 0.089 nan 8.230 nan 0.000 0.432 114 V N -3.291 116.494 119.914 -0.215 0.000 2.871 114 V HA -0.129 3.993 4.120 0.004 0.000 0.256 114 V C 2.271 178.264 176.094 -0.169 0.000 1.082 114 V CA 1.496 63.624 62.300 -0.286 0.000 1.105 114 V CB -0.958 30.676 31.823 -0.315 0.000 0.713 114 V HN 0.638 nan 8.190 nan 0.000 0.473 115 E N 0.476 120.609 120.200 -0.111 0.000 2.051 115 E HA -0.224 4.128 4.350 0.004 0.000 0.192 115 E C 2.198 178.720 176.600 -0.129 0.000 0.991 115 E CA 1.989 58.370 56.400 -0.031 0.000 0.799 115 E CB -0.229 29.476 29.700 0.008 0.000 0.748 115 E HN 0.638 nan 8.360 nan 0.000 0.449 116 M N 0.056 119.500 119.600 -0.258 0.000 2.117 116 M HA -0.143 4.339 4.480 0.004 0.000 0.262 116 M C 2.609 178.464 176.300 -0.741 0.000 1.065 116 M CA 1.346 56.304 55.300 -0.570 0.000 1.114 116 M CB -0.257 32.028 32.600 -0.525 0.000 1.361 116 M HN 0.071 nan 8.290 nan 0.000 0.408 117 R N 0.445 120.724 120.500 -0.369 0.000 2.091 117 R HA -0.135 4.207 4.340 0.004 0.000 0.238 117 R C 2.185 178.421 176.300 -0.107 0.000 1.136 117 R CA 1.799 57.792 56.100 -0.178 0.000 0.959 117 R CB -0.542 29.658 30.300 -0.167 0.000 0.856 117 R HN 0.442 nan 8.270 nan 0.000 0.437 118 G N 0.788 109.545 108.800 -0.073 0.000 2.418 118 G HA2 -0.259 3.704 3.960 0.004 0.000 0.217 118 G HA3 -0.259 3.704 3.960 0.004 0.000 0.217 118 G C 1.261 176.218 174.900 0.095 0.000 1.158 118 G CA 0.806 45.948 45.100 0.071 0.000 0.771 118 G HN 0.318 nan 8.290 nan 0.000 0.545 119 K N -0.498 119.858 120.400 -0.074 0.000 2.057 119 K HA -0.014 4.308 4.320 0.004 0.000 0.207 119 K C 2.225 178.804 176.600 -0.035 0.000 1.049 119 K CA 1.099 57.273 56.287 -0.187 0.000 0.931 119 K CB -0.265 32.020 32.500 -0.358 0.000 0.714 119 K HN 0.280 nan 8.250 nan 0.000 0.440 120 F N 0.857 120.793 119.950 -0.023 0.000 2.186 120 F HA -0.056 4.472 4.527 0.002 0.000 0.299 120 F C 2.163 177.956 175.800 -0.012 0.000 1.090 120 F CA 0.935 58.921 58.000 -0.023 0.000 1.307 120 F CB -0.705 38.289 39.000 -0.010 0.000 1.019 120 F HN -0.017 nan 8.300 nan 0.000 0.489 121 M N -0.687 119.019 119.600 0.177 0.000 2.117 121 M HA -0.227 4.255 4.480 0.004 0.000 0.262 121 M C 2.277 178.628 176.300 0.086 0.000 1.065 121 M CA 1.571 56.933 55.300 0.104 0.000 1.114 121 M CB -0.462 32.182 32.600 0.073 0.000 1.361 121 M HN 0.044 nan 8.290 nan 0.000 0.408 122 Q N 1.210 121.072 119.800 0.103 0.000 2.084 122 Q HA -0.197 4.145 4.340 0.004 0.000 0.202 122 Q C 1.579 177.610 176.000 0.051 0.000 0.978 122 Q CA 1.902 57.766 55.803 0.102 0.000 0.844 122 Q CB -0.118 28.705 28.738 0.141 0.000 0.898 122 Q HN 0.687 nan 8.270 nan 0.000 0.426 123 E N -1.521 118.702 120.200 0.039 0.000 2.479 123 E HA 0.136 4.488 4.350 0.004 0.000 0.193 123 E C 1.495 178.107 176.600 0.021 0.000 1.049 123 E CA 0.472 56.885 56.400 0.021 0.000 0.870 123 E CB -0.001 29.707 29.700 0.014 0.000 0.944 123 E HN 0.308 nan 8.360 nan 0.000 0.492 124 A N 1.162 123.999 122.820 0.029 0.000 1.940 124 A HA -0.009 4.314 4.320 0.004 0.000 0.219 124 A C 1.223 178.802 177.584 -0.009 0.000 1.176 124 A CA 1.008 53.048 52.037 0.005 0.000 0.631 124 A CB 0.027 19.030 19.000 0.006 0.000 0.814 124 A HN 0.202 nan 8.150 nan 0.000 0.446 125 V N 0.056 119.968 119.914 -0.004 0.000 2.789 125 V HA 0.398 4.520 4.120 0.004 0.000 0.311 125 V C -2.642 173.454 176.094 0.004 0.000 1.073 125 V CA -1.914 60.380 62.300 -0.009 0.000 0.921 125 V CB 2.020 33.825 31.823 -0.030 0.000 1.009 125 V HN 0.178 nan 8.190 nan 0.000 0.426 126 P HA 0.120 nan 4.420 nan 0.000 0.266 126 P C -0.587 176.724 177.300 0.018 0.000 1.195 126 P CA -0.084 63.024 63.100 0.014 0.000 0.768 126 P CB 0.386 32.096 31.700 0.017 0.000 0.838 127 E N 1.872 122.083 120.200 0.020 0.000 2.465 127 E HA 0.256 4.608 4.350 0.004 0.000 0.260 127 E C 1.384 177.998 176.600 0.023 0.000 0.980 127 E CA 1.654 58.068 56.400 0.023 0.000 0.927 127 E CB -0.612 29.103 29.700 0.024 0.000 0.934 127 E HN 0.694 nan 8.360 nan 0.000 0.459 128 G N 3.125 111.939 108.800 0.023 0.000 2.176 128 G HA2 -0.307 3.655 3.960 0.004 0.000 0.253 128 G HA3 -0.307 3.655 3.960 0.004 0.000 0.253 128 G C 1.106 176.027 174.900 0.034 0.000 0.979 128 G CA 0.606 45.722 45.100 0.025 0.000 0.641 128 G HN 0.586 nan 8.290 nan 0.000 0.530 129 T N 0.048 114.625 114.554 0.037 0.000 2.937 129 T HA 0.386 4.738 4.350 0.004 0.000 0.260 129 T C 1.550 176.281 174.700 0.052 0.000 1.051 129 T CA 1.557 63.694 62.100 0.062 0.000 1.141 129 T CB 0.139 69.039 68.868 0.054 0.000 0.879 129 T HN 1.055 nan 8.240 nan 0.000 0.459 130 G N -0.048 108.759 108.800 0.011 0.000 2.597 130 G HA2 0.741 4.703 3.960 0.004 0.000 0.317 130 G HA3 0.741 4.703 3.960 0.004 0.000 0.317 130 G C -1.282 173.622 174.900 0.007 0.000 1.230 130 G CA -0.216 44.875 45.100 -0.015 0.000 0.996 130 G HN 0.503 nan 8.290 nan 0.000 0.490 131 A N -0.668 122.154 122.820 0.004 0.000 2.586 131 A HA 0.795 5.117 4.320 0.004 0.000 0.290 131 A C -1.053 176.536 177.584 0.008 0.000 1.086 131 A CA -0.611 51.432 52.037 0.011 0.000 0.665 131 A CB 1.204 20.215 19.000 0.019 0.000 1.279 131 A HN 0.684 nan 8.150 nan 0.000 0.423 132 M N -0.114 119.491 119.600 0.009 0.000 2.484 132 M HA 0.707 5.189 4.480 0.004 0.000 0.289 132 M C -0.566 175.737 176.300 0.005 0.000 1.206 132 M CA -0.459 54.846 55.300 0.008 0.000 0.892 132 M CB 2.541 35.148 32.600 0.012 0.000 1.712 132 M HN 1.408 nan 8.290 nan 0.000 0.462 133 A N 1.409 124.230 122.820 0.002 0.000 2.547 133 A HA 0.915 5.237 4.320 0.004 0.000 0.297 133 A C -1.471 176.109 177.584 -0.006 0.000 1.056 133 A CA -0.677 51.360 52.037 -0.000 0.000 0.688 133 A CB 1.496 20.498 19.000 0.003 0.000 1.282 133 A HN 0.911 nan 8.150 nan 0.000 0.400 134 A N 1.922 124.739 122.820 -0.005 0.000 2.309 134 A HA 0.690 5.013 4.320 0.004 0.000 0.298 134 A C -0.448 177.135 177.584 -0.002 0.000 1.165 134 A CA -0.324 51.709 52.037 -0.007 0.000 0.821 134 A CB 0.131 19.127 19.000 -0.006 0.000 1.102 134 A HN 0.672 nan 8.150 nan 0.000 0.500 135 I N 3.384 123.954 120.570 -0.001 0.000 2.355 135 I HA 0.364 4.536 4.170 0.004 0.000 0.288 135 I C -0.631 175.495 176.117 0.015 0.000 0.999 135 I CA -0.430 60.875 61.300 0.007 0.000 1.163 135 I CB 0.851 38.855 38.000 0.008 0.000 1.316 135 I HN 0.430 nan 8.210 nan 0.000 0.454 136 I N 3.880 124.460 120.570 0.017 0.000 2.493 136 I HA 0.580 4.752 4.170 0.004 0.000 0.298 136 I C 0.980 177.112 176.117 0.024 0.000 0.998 136 I CA 0.021 61.333 61.300 0.021 0.000 1.137 136 I CB 1.826 39.836 38.000 0.016 0.000 1.310 136 I HN 0.805 nan 8.210 nan 0.000 0.445 137 G N 4.842 113.660 108.800 0.029 0.000 2.176 137 G HA2 -0.198 3.764 3.960 0.004 0.000 0.252 137 G HA3 -0.198 3.764 3.960 0.004 0.000 0.252 137 G C -0.331 174.588 174.900 0.031 0.000 1.024 137 G CA -0.167 44.951 45.100 0.029 0.000 0.755 137 G HN 0.490 nan 8.290 nan 0.000 0.507 138 L N 1.028 122.274 121.223 0.038 0.000 2.381 138 L HA 0.425 4.767 4.340 0.004 0.000 0.268 138 L C 0.075 176.978 176.870 0.054 0.000 0.997 138 L CA -1.018 53.846 54.840 0.041 0.000 0.818 138 L CB 1.446 43.528 42.059 0.038 0.000 1.310 138 L HN 0.386 nan 8.230 nan 0.000 0.416 139 D N 1.517 121.948 120.400 0.052 0.000 2.368 139 D HA -0.052 4.591 4.640 0.004 0.000 0.240 139 D C 0.001 176.352 176.300 0.086 0.000 1.169 139 D CA -0.374 53.663 54.000 0.062 0.000 0.906 139 D CB 1.271 42.098 40.800 0.044 0.000 1.187 139 D HN 0.423 nan 8.370 nan 0.000 0.435 140 D N 1.052 121.519 120.400 0.112 0.000 2.104 140 D HA -0.159 4.483 4.640 0.004 0.000 0.194 140 D C 2.000 178.378 176.300 0.131 0.000 0.994 140 D CA 2.190 56.294 54.000 0.174 0.000 0.830 140 D CB -0.612 40.286 40.800 0.164 0.000 0.959 140 D HN 0.622 nan 8.370 nan 0.000 0.452 141 A N 0.529 123.394 122.820 0.074 0.000 1.902 141 A HA -0.165 4.157 4.320 0.004 0.000 0.217 141 A C 2.424 180.043 177.584 0.058 0.000 1.181 141 A CA 1.983 54.054 52.037 0.056 0.000 0.623 141 A CB -0.556 18.463 19.000 0.032 0.000 0.818 141 A HN 0.190 nan 8.150 nan 0.000 0.443 142 S N -0.268 115.464 115.700 0.054 0.000 2.402 142 S HA -0.048 4.424 4.470 0.004 0.000 0.229 142 S C 1.763 176.395 174.600 0.052 0.000 1.021 142 S CA 1.269 59.496 58.200 0.046 0.000 0.974 142 S CB -0.438 62.785 63.200 0.039 0.000 0.800 142 S HN 0.544 nan 8.310 nan 0.000 0.484 143 I N 1.754 122.364 120.570 0.067 0.000 2.252 143 I HA -0.193 3.979 4.170 0.004 0.000 0.245 143 I C 2.710 178.868 176.117 0.069 0.000 1.102 143 I CA 1.104 62.443 61.300 0.064 0.000 1.385 143 I CB -0.473 37.572 38.000 0.075 0.000 1.064 143 I HN 0.270 nan 8.210 nan 0.000 0.414 144 A N 0.478 123.354 122.820 0.093 0.000 1.972 144 A HA -0.250 4.072 4.320 0.004 0.000 0.219 144 A C 2.385 180.007 177.584 0.063 0.000 1.169 144 A CA 1.724 53.815 52.037 0.091 0.000 0.635 144 A CB -0.478 18.587 19.000 0.109 0.000 0.810 144 A HN 0.337 nan 8.150 nan 0.000 0.446 145 K N -0.403 120.029 120.400 0.052 0.000 2.057 145 K HA -0.042 4.281 4.320 0.004 0.000 0.206 145 K C 2.190 178.812 176.600 0.036 0.000 1.050 145 K CA 1.063 57.374 56.287 0.040 0.000 0.935 145 K CB -0.292 32.229 32.500 0.034 0.000 0.715 145 K HN 0.372 nan 8.250 nan 0.000 0.439 146 A N 0.757 123.598 122.820 0.036 0.000 1.902 146 A HA -0.172 4.150 4.320 0.004 0.000 0.217 146 A C 2.410 180.013 177.584 0.031 0.000 1.181 146 A CA 1.633 53.688 52.037 0.031 0.000 0.623 146 A CB -0.956 18.061 19.000 0.029 0.000 0.818 146 A HN 0.539 nan 8.150 nan 0.000 0.443 147 C N -0.964 118.358 119.300 0.036 0.000 2.429 147 C HA -0.074 4.388 4.460 0.004 0.000 0.277 147 C C 2.655 177.668 174.990 0.039 0.000 1.262 147 C CA 1.167 60.207 59.018 0.038 0.000 1.733 147 C CB -1.138 26.627 27.740 0.041 0.000 2.010 147 C HN 0.777 nan 8.230 nan 0.000 0.483 148 E N 0.921 121.145 120.200 0.040 0.000 2.077 148 E HA -0.231 4.122 4.350 0.004 0.000 0.193 148 E C 1.943 178.561 176.600 0.030 0.000 0.989 148 E CA 1.341 57.763 56.400 0.037 0.000 0.800 148 E CB -0.086 29.636 29.700 0.036 0.000 0.746 148 E HN 0.660 nan 8.360 nan 0.000 0.452 149 E N -0.249 119.967 120.200 0.027 0.000 2.150 149 E HA -0.126 4.226 4.350 0.004 0.000 0.193 149 E C 1.783 178.395 176.600 0.021 0.000 0.985 149 E CA 0.812 57.225 56.400 0.022 0.000 0.814 149 E CB 0.000 29.712 29.700 0.020 0.000 0.752 149 E HN 0.299 nan 8.360 nan 0.000 0.466 150 A N 0.980 123.814 122.820 0.024 0.000 2.169 150 A HA 0.228 4.550 4.320 0.004 0.000 0.212 150 A C 2.224 179.823 177.584 0.025 0.000 1.153 150 A CA 0.829 52.879 52.037 0.023 0.000 0.756 150 A CB -0.165 18.850 19.000 0.025 0.000 0.813 150 A HN 0.249 nan 8.150 nan 0.000 0.471 151 A N 0.135 122.973 122.820 0.030 0.000 1.883 151 A HA -0.103 4.219 4.320 0.004 0.000 0.217 151 A C 0.994 178.590 177.584 0.019 0.000 1.186 151 A CA 1.315 53.373 52.037 0.036 0.000 0.624 151 A CB -0.546 18.479 19.000 0.042 0.000 0.822 151 A HN 0.602 nan 8.150 nan 0.000 0.444 152 E N -2.250 117.957 120.200 0.011 0.000 2.199 152 E HA -0.220 4.132 4.350 0.004 0.000 0.208 152 E C 0.767 177.358 176.600 -0.015 0.000 1.310 152 E CA 0.342 56.741 56.400 -0.001 0.000 0.709 152 E CB -2.042 27.655 29.700 -0.005 0.000 1.127 152 E HN 1.555 nan 8.360 nan 0.000 0.354 153 G N -0.535 108.260 108.800 -0.008 0.000 2.159 153 G HA2 -0.347 3.615 3.960 0.004 0.000 0.256 153 G HA3 -0.347 3.615 3.960 0.004 0.000 0.256 153 G C 0.238 175.113 174.900 -0.043 0.000 0.977 153 G CA 0.809 45.896 45.100 -0.021 0.000 0.652 153 G HN 0.397 nan 8.290 nan 0.000 0.531 154 Q N -1.612 118.171 119.800 -0.029 0.000 3.106 154 Q HA 0.749 5.091 4.340 0.004 0.000 0.247 154 Q C -0.548 175.542 176.000 0.150 0.000 1.033 154 Q CA -0.907 54.880 55.803 -0.026 0.000 0.888 154 Q CB 2.053 30.720 28.738 -0.119 0.000 1.586 154 Q HN 0.211 nan 8.270 nan 0.000 0.482 155 V N 1.140 121.272 119.914 0.363 0.000 2.448 155 V HA 0.553 4.675 4.120 0.004 0.000 0.295 155 V C -1.107 175.074 176.094 0.146 0.000 1.025 155 V CA -0.479 61.943 62.300 0.202 0.000 0.859 155 V CB 1.620 33.512 31.823 0.114 0.000 0.988 155 V HN 0.419 nan 8.190 nan 0.000 0.431 156 V N 4.862 124.830 119.914 0.090 0.000 2.697 156 V HA 0.760 4.882 4.120 0.004 0.000 0.300 156 V C -0.756 175.368 176.094 0.049 0.000 1.115 156 V CA 0.194 62.531 62.300 0.062 0.000 0.912 156 V CB 2.505 34.363 31.823 0.059 0.000 1.024 156 V HN 0.894 nan 8.190 nan 0.000 0.431 157 S N 7.431 123.152 115.700 0.035 0.000 2.546 157 S HA 0.686 5.158 4.470 0.004 0.000 0.274 157 S C -3.079 171.513 174.600 -0.013 0.000 1.121 157 S CA -1.059 57.160 58.200 0.031 0.000 0.887 157 S CB 2.791 66.020 63.200 0.050 0.000 1.094 157 S HN 0.760 nan 8.310 nan 0.000 0.474 158 P HA 0.108 nan 4.420 nan 0.000 0.266 158 P C 0.614 177.746 177.300 -0.280 0.000 1.215 158 P CA -0.085 62.882 63.100 -0.222 0.000 0.763 158 P CB 0.490 32.034 31.700 -0.260 0.000 0.806 159 V N 0.187 119.944 119.914 -0.262 0.000 3.612 159 V HA 0.379 4.501 4.120 0.004 0.000 0.268 159 V C -0.035 175.940 176.094 -0.199 0.000 1.365 159 V CA 0.406 62.627 62.300 -0.132 0.000 1.044 159 V CB -0.250 31.596 31.823 0.037 0.000 0.820 159 V HN 0.250 nan 8.190 nan 0.000 0.444 160 N N 0.859 119.380 118.700 -0.298 0.000 2.480 160 N HA 0.524 5.266 4.740 0.004 0.000 0.289 160 N C -1.692 173.669 175.510 -0.249 0.000 1.073 160 N CA -0.260 52.689 53.050 -0.168 0.000 0.885 160 N CB 1.522 40.023 38.487 0.024 0.000 1.421 160 N HN 0.257 nan 8.380 nan 0.000 0.503 161 F N 1.760 121.761 119.950 0.085 0.000 2.351 161 F HA 0.375 4.904 4.527 0.003 0.000 0.362 161 F C 1.474 177.386 175.800 0.187 0.000 1.131 161 F CA -0.619 57.442 58.000 0.102 0.000 1.187 161 F CB 0.473 39.512 39.000 0.065 0.000 1.434 161 F HN 0.296 nan 8.300 nan 0.000 0.553 162 N N 0.641 119.521 118.700 0.300 0.000 2.305 162 N HA 0.005 4.747 4.740 0.004 0.000 0.179 162 N C 0.281 175.986 175.510 0.326 0.000 1.019 162 N CA 0.648 53.902 53.050 0.340 0.000 0.869 162 N CB 0.248 38.848 38.487 0.189 0.000 1.000 162 N HN 0.512 nan 8.380 nan 0.000 0.431 163 S N -1.038 114.795 115.700 0.222 0.000 2.625 163 S HA 0.564 5.036 4.470 0.004 0.000 0.271 163 S C -3.156 171.528 174.600 0.141 0.000 1.161 163 S CA -1.398 56.904 58.200 0.169 0.000 0.820 163 S CB 1.935 65.213 63.200 0.130 0.000 1.137 163 S HN -0.233 nan 8.310 nan 0.000 0.470 164 P HA 0.317 nan 4.420 nan 0.000 0.261 164 P C 1.013 178.360 177.300 0.078 0.000 1.183 164 P CA 1.733 64.885 63.100 0.085 0.000 0.761 164 P CB -0.007 31.727 31.700 0.056 0.000 0.785 165 G N 1.880 110.728 108.800 0.079 0.000 2.176 165 G HA2 -0.261 3.701 3.960 0.004 0.000 0.253 165 G HA3 -0.261 3.701 3.960 0.004 0.000 0.253 165 G C 0.023 174.959 174.900 0.060 0.000 0.979 165 G CA -0.094 45.043 45.100 0.062 0.000 0.641 165 G HN 0.651 nan 8.290 nan 0.000 0.530 166 Q N -0.091 119.756 119.800 0.078 0.000 2.483 166 Q HA 0.556 4.898 4.340 0.004 0.000 0.245 166 Q C -1.452 174.590 176.000 0.069 0.000 0.902 166 Q CA -0.488 55.352 55.803 0.062 0.000 0.767 166 Q CB 2.066 30.840 28.738 0.061 0.000 1.341 166 Q HN 0.282 nan 8.270 nan 0.000 0.453 167 V N 3.417 123.348 119.914 0.028 0.000 2.638 167 V HA 0.508 4.630 4.120 0.004 0.000 0.306 167 V C -0.373 175.681 176.094 -0.066 0.000 1.052 167 V CA -0.735 61.542 62.300 -0.040 0.000 0.885 167 V CB 2.157 33.955 31.823 -0.042 0.000 0.999 167 V HN 0.525 nan 8.190 nan 0.000 0.424 168 V N 5.893 125.747 119.914 -0.100 0.000 2.472 168 V HA 0.559 4.682 4.120 0.004 0.000 0.290 168 V C -0.018 176.018 176.094 -0.098 0.000 1.037 168 V CA -0.417 61.844 62.300 -0.065 0.000 0.908 168 V CB 1.575 33.382 31.823 -0.027 0.000 0.985 168 V HN 0.796 nan 8.190 nan 0.000 0.454 169 I N 2.047 122.583 120.570 -0.056 0.000 2.750 169 I HA 1.046 5.218 4.170 0.004 0.000 0.308 169 I C -0.190 175.918 176.117 -0.014 0.000 1.016 169 I CA -0.669 60.603 61.300 -0.047 0.000 1.098 169 I CB 2.132 40.115 38.000 -0.028 0.000 1.279 169 I HN 0.652 nan 8.210 nan 0.000 0.454 170 A N 2.547 125.365 122.820 -0.002 0.000 2.609 170 A HA 1.007 5.329 4.320 0.004 0.000 0.291 170 A C -0.332 177.256 177.584 0.007 0.000 1.096 170 A CA -0.034 52.007 52.037 0.007 0.000 0.684 170 A CB 1.303 20.312 19.000 0.015 0.000 1.282 170 A HN 1.638 nan 8.150 nan 0.000 0.412 171 G N -0.595 108.201 108.800 -0.008 0.000 2.398 171 G HA2 0.421 4.383 3.960 0.004 0.000 0.251 171 G HA3 0.421 4.383 3.960 0.004 0.000 0.251 171 G C -1.133 173.736 174.900 -0.051 0.000 1.277 171 G CA -0.586 44.494 45.100 -0.033 0.000 0.927 171 G HN 1.135 nan 8.290 nan 0.000 0.477 172 H N 1.118 120.198 119.070 0.017 0.000 2.897 172 H HA 0.307 4.865 4.556 0.004 0.000 0.347 172 H C 1.623 176.959 175.328 0.012 0.000 1.068 172 H CA 0.694 56.750 56.048 0.013 0.000 1.426 172 H CB 1.481 31.250 29.762 0.012 0.000 1.410 172 H HN 0.535 nan 8.280 nan 0.000 0.597 173 K N 2.317 122.793 120.400 0.127 0.000 2.059 173 K HA -0.267 4.055 4.320 0.004 0.000 0.212 173 K C 1.131 177.769 176.600 0.064 0.000 1.050 173 K CA 2.197 58.528 56.287 0.073 0.000 0.927 173 K CB 0.104 32.639 32.500 0.059 0.000 0.714 173 K HN 0.653 nan 8.250 nan 0.000 0.447 174 E N 0.027 120.267 120.200 0.067 0.000 2.046 174 E HA -0.096 4.256 4.350 0.004 0.000 0.190 174 E C 1.889 178.513 176.600 0.040 0.000 0.982 174 E CA 1.165 57.588 56.400 0.039 0.000 0.800 174 E CB -0.263 29.448 29.700 0.018 0.000 0.756 174 E HN 0.385 nan 8.360 nan 0.000 0.449 175 A N 0.837 123.693 122.820 0.060 0.000 1.940 175 A HA -0.166 4.156 4.320 0.004 0.000 0.219 175 A C 2.460 180.074 177.584 0.051 0.000 1.176 175 A CA 1.337 53.408 52.037 0.057 0.000 0.631 175 A CB -0.747 18.306 19.000 0.088 0.000 0.814 175 A HN 0.160 nan 8.150 nan 0.000 0.446 176 V N 0.074 120.020 119.914 0.054 0.000 2.427 176 V HA -0.246 3.877 4.120 0.004 0.000 0.248 176 V C 2.389 178.500 176.094 0.027 0.000 1.051 176 V CA 2.208 64.530 62.300 0.037 0.000 1.048 176 V CB -0.731 31.111 31.823 0.033 0.000 0.666 176 V HN 0.654 nan 8.190 nan 0.000 0.456 177 E N -0.144 120.073 120.200 0.027 0.000 2.072 177 E HA -0.199 4.153 4.350 0.004 0.000 0.191 177 E C 2.460 179.071 176.600 0.018 0.000 0.985 177 E CA 1.025 57.437 56.400 0.020 0.000 0.801 177 E CB -0.186 29.525 29.700 0.019 0.000 0.750 177 E HN 0.526 nan 8.360 nan 0.000 0.452 178 R N 0.619 121.131 120.500 0.020 0.000 2.081 178 R HA -0.110 4.232 4.340 0.004 0.000 0.235 178 R C 2.387 178.699 176.300 0.019 0.000 1.131 178 R CA 1.257 57.367 56.100 0.018 0.000 0.960 178 R CB -0.316 29.995 30.300 0.018 0.000 0.856 178 R HN 0.112 nan 8.270 nan 0.000 0.436 179 A N 0.557 123.391 122.820 0.023 0.000 1.930 179 A HA -0.057 4.265 4.320 0.004 0.000 0.217 179 A C 2.355 179.951 177.584 0.019 0.000 1.175 179 A CA 1.647 53.698 52.037 0.022 0.000 0.627 179 A CB -1.015 18.000 19.000 0.025 0.000 0.815 179 A HN 0.475 nan 8.150 nan 0.000 0.443 180 G N -0.327 108.483 108.800 0.017 0.000 2.421 180 G HA2 -0.021 3.942 3.960 0.004 0.000 0.216 180 G HA3 -0.021 3.942 3.960 0.004 0.000 0.216 180 G C 1.771 176.680 174.900 0.014 0.000 1.171 180 G CA 1.529 46.638 45.100 0.014 0.000 0.775 180 G HN 0.773 nan 8.290 nan 0.000 0.543 181 A N 1.288 124.116 122.820 0.014 0.000 1.858 181 A HA 0.215 4.537 4.320 0.004 0.000 0.216 181 A C 2.860 180.452 177.584 0.014 0.000 1.190 181 A CA 2.513 54.557 52.037 0.013 0.000 0.617 181 A CB -0.979 18.028 19.000 0.012 0.000 0.827 181 A HN 0.879 nan 8.150 nan 0.000 0.443 182 A N -1.018 121.811 122.820 0.015 0.000 1.908 182 A HA -0.206 4.116 4.320 0.004 0.000 0.218 182 A C 2.318 179.912 177.584 0.018 0.000 1.181 182 A CA 1.806 53.853 52.037 0.016 0.000 0.627 182 A CB -1.341 17.670 19.000 0.018 0.000 0.818 182 A HN 0.622 nan 8.150 nan 0.000 0.445 183 C N -1.033 118.278 119.300 0.019 0.000 2.425 183 C HA -0.053 4.410 4.460 0.004 0.000 0.277 183 C C 2.677 177.677 174.990 0.018 0.000 1.280 183 C CA 1.300 60.330 59.018 0.020 0.000 1.744 183 C CB -1.005 26.747 27.740 0.020 0.000 1.989 183 C HN 0.687 nan 8.230 nan 0.000 0.491 184 K N 0.941 121.350 120.400 0.015 0.000 2.026 184 K HA -0.130 4.193 4.320 0.004 0.000 0.208 184 K C 2.171 178.779 176.600 0.013 0.000 1.048 184 K CA 1.545 57.841 56.287 0.014 0.000 0.929 184 K CB -0.291 32.216 32.500 0.012 0.000 0.713 184 K HN 0.429 nan 8.250 nan 0.000 0.439 185 A N 0.815 123.643 122.820 0.013 0.000 1.933 185 A HA -0.102 4.220 4.320 0.004 0.000 0.218 185 A C 2.101 179.693 177.584 0.014 0.000 1.175 185 A CA 1.845 53.890 52.037 0.013 0.000 0.628 185 A CB -0.551 18.457 19.000 0.012 0.000 0.814 185 A HN 0.423 nan 8.150 nan 0.000 0.444 186 A N -2.090 120.740 122.820 0.016 0.000 2.238 186 A HA 0.419 4.742 4.320 0.004 0.000 0.208 186 A C 1.625 179.220 177.584 0.018 0.000 1.177 186 A CA 1.255 53.302 52.037 0.018 0.000 0.804 186 A CB -0.752 18.260 19.000 0.021 0.000 0.823 186 A HN 1.807 nan 8.150 nan 0.000 0.482 187 G N -2.444 106.366 108.800 0.017 0.000 2.205 187 G HA2 0.183 4.145 3.960 0.004 0.000 0.180 187 G HA3 0.183 4.145 3.960 0.004 0.000 0.180 187 G C 0.384 175.294 174.900 0.018 0.000 1.004 187 G CA -0.037 45.073 45.100 0.016 0.000 0.670 187 G HN 1.456 nan 8.290 nan 0.000 0.496 188 A N 0.641 123.472 122.820 0.019 0.000 2.477 188 A HA 0.597 4.919 4.320 0.004 0.000 0.246 188 A C 1.368 178.962 177.584 0.016 0.000 1.078 188 A CA 1.326 53.375 52.037 0.019 0.000 0.770 188 A CB 0.478 19.490 19.000 0.019 0.000 1.011 188 A HN 0.524 nan 8.150 nan 0.000 0.494 189 K N 0.398 120.807 120.400 0.016 0.000 2.148 189 K HA -0.064 4.259 4.320 0.004 0.000 0.204 189 K C 0.573 177.180 176.600 0.011 0.000 1.050 189 K CA 1.319 57.614 56.287 0.013 0.000 0.942 189 K CB 0.027 32.536 32.500 0.014 0.000 0.724 189 K HN 0.681 nan 8.250 nan 0.000 0.446 190 R N -1.475 119.032 120.500 0.012 0.000 2.664 190 R HA 0.369 4.712 4.340 0.004 0.000 0.260 190 R C -2.212 174.093 176.300 0.009 0.000 1.062 190 R CA -0.095 56.011 56.100 0.009 0.000 0.902 190 R CB 1.872 32.177 30.300 0.008 0.000 1.258 190 R HN 0.062 nan 8.270 nan 0.000 0.465 191 A N 4.673 127.497 122.820 0.008 0.000 2.409 191 A HA 0.557 4.879 4.320 0.004 0.000 0.300 191 A C -1.293 176.294 177.584 0.005 0.000 1.273 191 A CA -0.583 51.458 52.037 0.007 0.000 0.774 191 A CB 0.458 19.463 19.000 0.008 0.000 1.144 191 A HN 0.505 nan 8.150 nan 0.000 0.472 192 L N 4.760 125.984 121.223 0.002 0.000 2.265 192 L HA 0.396 4.738 4.340 0.004 0.000 0.289 192 L C -2.043 174.827 176.870 0.000 0.000 1.033 192 L CA -2.061 52.779 54.840 0.000 0.000 0.814 192 L CB 1.738 43.796 42.059 -0.002 0.000 1.203 192 L HN 0.478 nan 8.230 nan 0.000 0.423 193 P HA 0.067 nan 4.420 nan 0.000 0.268 193 P C -0.766 176.533 177.300 -0.001 0.000 1.204 193 P CA 0.065 63.166 63.100 0.002 0.000 0.768 193 P CB 0.950 32.652 31.700 0.003 0.000 0.842 194 L N 5.331 126.553 121.223 -0.001 0.000 2.343 194 L HA 0.340 4.682 4.340 0.004 0.000 0.275 194 L C -1.313 175.555 176.870 -0.003 0.000 1.056 194 L CA -2.129 52.709 54.840 -0.004 0.000 0.804 194 L CB 1.467 43.524 42.059 -0.003 0.000 1.203 194 L HN 0.243 nan 8.230 nan 0.000 0.440 195 P HA 0.081 nan 4.420 nan 0.000 0.232 195 P C -0.924 176.372 177.300 -0.006 0.000 1.738 195 P CA 0.111 63.206 63.100 -0.008 0.000 0.948 195 P CB -0.295 31.397 31.700 -0.014 0.000 1.943 196 V N -1.542 118.372 119.914 -0.000 0.000 2.760 196 V HA 0.480 4.602 4.120 0.004 0.000 0.309 196 V C 0.955 177.054 176.094 0.009 0.000 1.077 196 V CA -0.597 61.705 62.300 0.004 0.000 0.910 196 V CB 1.561 33.388 31.823 0.007 0.000 1.008 196 V HN 0.112 nan 8.190 nan 0.000 0.424 197 S N 1.372 117.081 115.700 0.014 0.000 2.524 197 S HA 0.231 4.703 4.470 0.004 0.000 0.215 197 S C 0.446 175.054 174.600 0.013 0.000 0.986 197 S CA -0.061 58.148 58.200 0.015 0.000 0.911 197 S CB 0.513 63.725 63.200 0.020 0.000 0.805 197 S HN 0.701 nan 8.310 nan 0.000 0.501 198 V N 5.574 125.498 119.914 0.016 0.000 2.427 198 V HA 0.305 4.427 4.120 0.004 0.000 0.268 198 V C -2.092 174.001 176.094 -0.003 0.000 1.046 198 V CA -1.621 60.686 62.300 0.011 0.000 0.970 198 V CB 0.901 32.739 31.823 0.024 0.000 1.001 198 V HN 0.311 nan 8.190 nan 0.000 0.476 199 P HA 0.194 nan 4.420 nan 0.000 0.231 199 P C 0.004 177.289 177.300 -0.025 0.000 1.811 199 P CA -0.176 62.911 63.100 -0.022 0.000 1.051 199 P CB 0.294 31.964 31.700 -0.050 0.000 1.951 200 S N 2.172 117.854 115.700 -0.031 0.000 2.573 200 S HA 0.037 4.509 4.470 0.004 0.000 0.277 200 S C 0.778 175.332 174.600 -0.077 0.000 1.346 200 S CA 0.160 58.282 58.200 -0.130 0.000 1.034 200 S CB -0.395 62.708 63.200 -0.162 0.000 0.879 200 S HN 0.524 nan 8.310 nan 0.000 0.528 201 H N -2.528 116.580 119.070 0.064 0.000 2.992 201 H HA -0.169 4.389 4.556 0.004 0.000 0.266 201 H C 0.309 175.669 175.328 0.053 0.000 1.200 201 H CA 0.867 56.947 56.048 0.053 0.000 1.135 201 H CB -2.275 27.503 29.762 0.026 0.000 1.282 201 H HN 0.821 nan 8.280 nan 0.000 0.351 202 C N -3.355 116.012 119.300 0.113 0.000 2.973 202 C HA 0.881 5.344 4.460 0.004 0.000 0.329 202 C C 2.180 177.254 174.990 0.139 0.000 1.327 202 C CA -0.153 58.930 59.018 0.109 0.000 1.632 202 C CB 1.335 29.108 27.740 0.056 0.000 2.098 202 C HN 0.339 nan 8.230 nan 0.000 0.469 203 A N 0.138 123.037 122.820 0.132 0.000 2.032 203 A HA -0.038 4.284 4.320 0.004 0.000 0.221 203 A C 1.902 179.501 177.584 0.024 0.000 1.165 203 A CA 1.735 53.846 52.037 0.124 0.000 0.645 203 A CB -0.838 18.218 19.000 0.093 0.000 0.807 203 A HN 0.889 nan 8.150 nan 0.000 0.453 204 L N -1.053 120.162 121.223 -0.014 0.000 2.456 204 L HA -0.097 4.245 4.340 0.004 0.000 0.224 204 L C 1.898 178.741 176.870 -0.046 0.000 1.148 204 L CA 0.379 55.181 54.840 -0.064 0.000 0.825 204 L CB -0.375 41.600 42.059 -0.140 0.000 0.937 204 L HN 0.341 nan 8.230 nan 0.000 0.450 205 M N -0.638 118.960 119.600 -0.003 0.000 2.561 205 M HA -0.041 4.441 4.480 0.004 0.000 0.238 205 M C 1.900 178.181 176.300 -0.032 0.000 1.131 205 M CA 0.646 55.951 55.300 0.008 0.000 1.046 205 M CB -0.517 32.112 32.600 0.049 0.000 1.532 205 M HN 0.014 nan 8.290 nan 0.000 0.497 206 K N 2.194 122.501 120.400 -0.156 0.000 2.074 206 K HA -0.100 4.222 4.320 0.004 0.000 0.209 206 K C -0.959 175.500 176.600 -0.235 0.000 1.048 206 K CA 1.665 57.716 56.287 -0.392 0.000 0.926 206 K CB -1.412 30.779 32.500 -0.514 0.000 0.713 206 K HN 0.158 nan 8.250 nan 0.000 0.444 207 P HA -0.147 nan 4.420 nan 0.000 0.216 207 P C 0.915 178.134 177.300 -0.134 0.000 1.150 207 P CA 1.866 64.886 63.100 -0.133 0.000 0.837 207 P CB -0.118 31.521 31.700 -0.102 0.000 0.786 208 A N 0.539 123.311 122.820 -0.080 0.000 1.930 208 A HA 0.002 4.324 4.320 0.004 0.000 0.217 208 A C 2.498 180.063 177.584 -0.031 0.000 1.175 208 A CA 1.926 53.938 52.037 -0.042 0.000 0.627 208 A CB -1.466 17.577 19.000 0.072 0.000 0.815 208 A HN 0.217 nan 8.150 nan 0.000 0.443 209 A N 0.226 123.052 122.820 0.010 0.000 1.933 209 A HA -0.183 4.139 4.320 0.004 0.000 0.218 209 A C 1.730 179.312 177.584 -0.004 0.000 1.175 209 A CA 1.862 53.945 52.037 0.075 0.000 0.628 209 A CB -0.554 18.555 19.000 0.181 0.000 0.814 209 A HN 0.457 nan 8.150 nan 0.000 0.444 210 D N -0.102 120.243 120.400 -0.092 0.000 2.117 210 D HA -0.122 4.521 4.640 0.004 0.000 0.197 210 D C 1.912 178.115 176.300 -0.162 0.000 0.987 210 D CA 1.429 55.363 54.000 -0.111 0.000 0.829 210 D CB -0.247 40.472 40.800 -0.134 0.000 0.961 210 D HN 0.523 nan 8.370 nan 0.000 0.460 211 K N 0.027 120.246 120.400 -0.301 0.000 2.103 211 K HA -0.063 4.260 4.320 0.004 0.000 0.204 211 K C 2.069 178.443 176.600 -0.376 0.000 1.052 211 K CA 0.237 56.196 56.287 -0.546 0.000 0.945 211 K CB -0.127 31.663 32.500 -1.183 0.000 0.722 211 K HN 0.015 nan 8.250 nan 0.000 0.443 212 L N 1.276 122.424 121.223 -0.126 0.000 2.083 212 L HA -0.136 4.206 4.340 0.004 0.000 0.209 212 L C 2.205 179.158 176.870 0.139 0.000 1.083 212 L CA 1.658 56.628 54.840 0.217 0.000 0.752 212 L CB -0.570 41.657 42.059 0.280 0.000 0.899 212 L HN 0.132 nan 8.230 nan 0.000 0.433 213 A N -1.222 121.634 122.820 0.060 0.000 1.940 213 A HA -0.171 4.151 4.320 0.004 0.000 0.219 213 A C 2.258 179.859 177.584 0.028 0.000 1.176 213 A CA 2.036 54.098 52.037 0.041 0.000 0.631 213 A CB -1.076 17.932 19.000 0.014 0.000 0.814 213 A HN 0.319 nan 8.150 nan 0.000 0.446 214 V N 0.200 120.120 119.914 0.010 0.000 2.358 214 V HA -0.188 3.934 4.120 0.004 0.000 0.246 214 V C 2.530 178.660 176.094 0.059 0.000 1.047 214 V CA 2.047 64.355 62.300 0.013 0.000 1.035 214 V CB -0.662 31.148 31.823 -0.021 0.000 0.658 214 V HN 0.521 nan 8.190 nan 0.000 0.452 215 E N 0.144 120.413 120.200 0.114 0.000 2.106 215 E HA -0.118 4.234 4.350 0.004 0.000 0.192 215 E C 2.219 178.906 176.600 0.145 0.000 0.984 215 E CA 0.954 57.445 56.400 0.152 0.000 0.806 215 E CB -0.339 29.504 29.700 0.239 0.000 0.750 215 E HN 0.504 nan 8.360 nan 0.000 0.458 216 L N 0.568 121.880 121.223 0.148 0.000 2.131 216 L HA -0.124 4.218 4.340 0.004 0.000 0.210 216 L C 2.426 179.345 176.870 0.082 0.000 1.092 216 L CA 1.008 55.944 54.840 0.158 0.000 0.759 216 L CB -0.482 41.639 42.059 0.104 0.000 0.903 216 L HN 0.054 nan 8.230 nan 0.000 0.435 217 A N -0.002 122.838 122.820 0.033 0.000 2.070 217 A HA -0.176 4.146 4.320 0.004 0.000 0.220 217 A C 2.152 179.763 177.584 0.045 0.000 1.159 217 A CA 1.309 53.348 52.037 0.004 0.000 0.656 217 A CB -0.268 18.730 19.000 -0.003 0.000 0.800 217 A HN 0.362 nan 8.150 nan 0.000 0.453 218 K N -0.783 119.662 120.400 0.075 0.000 2.459 218 K HA 0.262 4.584 4.320 0.004 0.000 0.193 218 K C -0.183 176.479 176.600 0.103 0.000 1.030 218 K CA 0.175 56.507 56.287 0.075 0.000 1.026 218 K CB 0.154 32.695 32.500 0.069 0.000 0.809 218 K HN 0.453 nan 8.250 nan 0.000 0.504 219 I N 1.165 121.833 120.570 0.164 0.000 2.437 219 I HA 0.075 4.247 4.170 0.004 0.000 0.298 219 I C 0.073 176.358 176.117 0.279 0.000 0.984 219 I CA -0.625 60.798 61.300 0.206 0.000 1.214 219 I CB 1.972 40.131 38.000 0.265 0.000 1.365 219 I HN -0.110 nan 8.210 nan 0.000 0.469 220 T N 5.564 120.231 114.554 0.187 0.000 2.851 220 T HA 0.321 4.674 4.350 0.004 0.000 0.298 220 T C -0.532 174.306 174.700 0.229 0.000 0.977 220 T CA 0.138 62.353 62.100 0.192 0.000 1.126 220 T CB 0.079 69.002 68.868 0.091 0.000 0.916 220 T HN 0.089 nan 8.240 nan 0.000 0.529 221 F N 3.289 123.247 119.950 0.014 0.000 2.469 221 F HA 0.456 4.985 4.527 0.002 0.000 0.332 221 F C 0.788 176.592 175.800 0.008 0.000 1.103 221 F CA -1.122 56.883 58.000 0.009 0.000 0.979 221 F CB 1.420 40.422 39.000 0.003 0.000 1.137 221 F HN 0.435 nan 8.300 nan 0.000 0.463 222 N N 1.091 119.832 118.700 0.067 0.000 2.432 222 N HA 0.627 5.369 4.740 0.004 0.000 0.292 222 N C -0.829 174.713 175.510 0.054 0.000 1.193 222 N CA -0.758 52.323 53.050 0.051 0.000 0.878 222 N CB 1.849 40.343 38.487 0.012 0.000 1.252 222 N HN 0.591 nan 8.380 nan 0.000 0.520 223 A N 1.544 124.392 122.820 0.046 0.000 2.440 223 A HA 0.316 4.638 4.320 0.004 0.000 0.251 223 A C -1.979 175.620 177.584 0.025 0.000 1.089 223 A CA -0.851 51.210 52.037 0.041 0.000 0.779 223 A CB -0.489 18.531 19.000 0.033 0.000 1.022 223 A HN 0.427 nan 8.150 nan 0.000 0.492 224 P HA 0.072 nan 4.420 nan 0.000 0.271 224 P C 0.745 178.054 177.300 0.015 0.000 1.216 224 P CA 0.249 63.355 63.100 0.010 0.000 0.776 224 P CB 0.785 32.491 31.700 0.010 0.000 0.881 225 T N -0.778 113.787 114.554 0.017 0.000 3.081 225 T HA 0.154 4.506 4.350 0.004 0.000 0.255 225 T C 0.631 175.345 174.700 0.023 0.000 1.113 225 T CA 0.233 62.348 62.100 0.025 0.000 1.082 225 T CB -0.039 68.853 68.868 0.040 0.000 0.939 225 T HN 0.199 nan 8.240 nan 0.000 0.506 226 V N 2.313 122.238 119.914 0.019 0.000 2.841 226 V HA 0.473 4.595 4.120 0.004 0.000 0.310 226 V C -2.673 173.430 176.094 0.016 0.000 1.090 226 V CA -2.412 59.895 62.300 0.012 0.000 0.930 226 V CB 2.335 34.168 31.823 0.017 0.000 1.014 226 V HN 0.092 nan 8.190 nan 0.000 0.425 227 P HA 0.189 nan 4.420 nan 0.000 0.268 227 P C -1.017 176.313 177.300 0.050 0.000 1.204 227 P CA 0.064 63.186 63.100 0.035 0.000 0.768 227 P CB 0.504 32.232 31.700 0.047 0.000 0.842 228 V N 4.474 124.415 119.914 0.046 0.000 2.444 228 V HA 0.172 4.294 4.120 0.004 0.000 0.294 228 V C 0.040 176.161 176.094 0.046 0.000 1.022 228 V CA -0.756 61.576 62.300 0.055 0.000 0.850 228 V CB 2.022 33.860 31.823 0.024 0.000 0.992 228 V HN 0.220 nan 8.190 nan 0.000 0.426 229 V N 6.438 126.390 119.914 0.063 0.000 2.427 229 V HA 0.212 4.334 4.120 0.004 0.000 0.268 229 V C 0.730 176.822 176.094 -0.002 0.000 1.046 229 V CA -0.465 61.842 62.300 0.010 0.000 0.970 229 V CB 0.457 32.300 31.823 0.033 0.000 1.001 229 V HN 1.033 nan 8.190 nan 0.000 0.476 230 N N 3.765 122.440 118.700 -0.042 0.000 2.445 230 N HA 0.194 4.936 4.740 0.004 0.000 0.264 230 N C 0.270 175.764 175.510 -0.027 0.000 1.227 230 N CA -0.862 52.173 53.050 -0.025 0.000 0.963 230 N CB 0.972 39.434 38.487 -0.041 0.000 1.188 230 N HN 0.432 nan 8.380 nan 0.000 0.491 231 N N 0.306 119.005 118.700 -0.000 0.000 2.300 231 N HA -0.104 4.639 4.740 0.004 0.000 0.179 231 N C 1.526 177.017 175.510 -0.032 0.000 1.016 231 N CA 0.483 53.533 53.050 0.000 0.000 0.876 231 N CB -0.328 38.150 38.487 -0.015 0.000 0.979 231 N HN 0.470 nan 8.380 nan 0.000 0.432 232 V N 0.867 120.755 119.914 -0.043 0.000 2.488 232 V HA -0.069 4.053 4.120 0.004 0.000 0.246 232 V C 0.550 176.605 176.094 -0.066 0.000 1.046 232 V CA 1.708 63.976 62.300 -0.054 0.000 1.053 232 V CB -0.002 31.782 31.823 -0.065 0.000 0.679 232 V HN 0.080 nan 8.190 nan 0.000 0.458 233 D N -1.025 119.326 120.400 -0.081 0.000 2.474 233 D HA 0.204 4.846 4.640 0.004 0.000 0.213 233 D C 0.734 176.947 176.300 -0.144 0.000 1.120 233 D CA 0.676 54.616 54.000 -0.100 0.000 0.836 233 D CB 0.997 41.741 40.800 -0.094 0.000 1.019 233 D HN 0.215 nan 8.370 nan 0.000 0.507 234 V N 0.890 120.708 119.914 -0.161 0.000 5.767 234 V HA -0.266 3.856 4.120 0.004 0.000 0.311 234 V C -0.077 175.783 176.094 -0.391 0.000 0.532 234 V CA 0.945 63.090 62.300 -0.259 0.000 0.659 234 V CB -1.632 30.035 31.823 -0.260 0.000 0.353 234 V HN 0.164 nan 8.190 nan 0.000 1.082 235 K N -0.364 119.875 120.400 -0.269 0.000 2.375 235 K HA 0.644 4.967 4.320 0.004 0.000 0.249 235 K C -0.463 176.046 176.600 -0.151 0.000 0.942 235 K CA -0.500 55.641 56.287 -0.243 0.000 0.806 235 K CB 2.286 34.697 32.500 -0.147 0.000 1.227 235 K HN 0.305 nan 8.250 nan 0.000 0.430 236 C N 2.256 121.500 119.300 -0.092 0.000 2.285 236 C HA 0.407 4.870 4.460 0.004 0.000 0.335 236 C C 0.187 175.169 174.990 -0.013 0.000 1.267 236 C CA -0.745 58.263 59.018 -0.017 0.000 1.762 236 C CB -0.115 27.652 27.740 0.044 0.000 2.365 236 C HN 0.513 nan 8.230 nan 0.000 0.527 237 E N 1.110 121.305 120.200 -0.008 0.000 2.244 237 E HA 0.430 4.783 4.350 0.004 0.000 0.266 237 E C 0.579 177.188 176.600 0.014 0.000 0.914 237 E CA -0.130 56.269 56.400 -0.003 0.000 0.794 237 E CB 1.952 31.646 29.700 -0.010 0.000 1.210 237 E HN 0.767 nan 8.360 nan 0.000 0.414 238 T N -1.955 112.609 114.554 0.018 0.000 2.955 238 T HA 0.065 4.417 4.350 0.004 0.000 0.251 238 T C 0.627 175.351 174.700 0.039 0.000 1.002 238 T CA -0.215 61.902 62.100 0.030 0.000 0.970 238 T CB 0.026 68.909 68.868 0.024 0.000 1.091 238 T HN 0.267 nan 8.240 nan 0.000 0.495 239 N N 1.121 119.835 118.700 0.023 0.000 2.497 239 N HA 0.433 5.175 4.740 0.004 0.000 0.271 239 N C 1.595 177.114 175.510 0.015 0.000 1.142 239 N CA 0.417 53.477 53.050 0.017 0.000 0.965 239 N CB 0.936 39.422 38.487 -0.002 0.000 1.077 239 N HN 0.182 nan 8.380 nan 0.000 0.462 240 G N 2.401 111.215 108.800 0.022 0.000 2.476 240 G HA2 -0.288 3.674 3.960 0.004 0.000 0.218 240 G HA3 -0.288 3.674 3.960 0.004 0.000 0.218 240 G C 0.903 175.675 174.900 -0.214 0.000 1.164 240 G CA 0.776 45.861 45.100 -0.025 0.000 0.768 240 G HN 0.702 nan 8.290 nan 0.000 0.560 241 D N 0.809 121.124 120.400 -0.142 0.000 2.183 241 D HA 0.026 4.668 4.640 0.004 0.000 0.203 241 D C 2.774 179.000 176.300 -0.122 0.000 0.969 241 D CA 1.002 54.910 54.000 -0.154 0.000 0.842 241 D CB -0.203 40.541 40.800 -0.094 0.000 0.957 241 D HN 0.336 nan 8.370 nan 0.000 0.484 242 A N 0.848 123.620 122.820 -0.079 0.000 1.898 242 A HA -0.082 4.240 4.320 0.004 0.000 0.216 242 A C 2.326 179.874 177.584 -0.060 0.000 1.181 242 A CA 0.636 52.639 52.037 -0.056 0.000 0.620 242 A CB -0.528 18.451 19.000 -0.033 0.000 0.819 242 A HN 0.143 nan 8.150 nan 0.000 0.442 243 I N -0.991 119.546 120.570 -0.055 0.000 2.252 243 I HA -0.236 3.936 4.170 0.004 0.000 0.245 243 I C 2.770 178.841 176.117 -0.077 0.000 1.102 243 I CA 1.147 62.439 61.300 -0.013 0.000 1.385 243 I CB -0.365 37.713 38.000 0.130 0.000 1.064 243 I HN 0.282 nan 8.210 nan 0.000 0.414 244 R N 0.572 120.915 120.500 -0.263 0.000 2.083 244 R HA -0.236 4.106 4.340 0.004 0.000 0.237 244 R C 1.994 178.229 176.300 -0.108 0.000 1.137 244 R CA 2.182 58.108 56.100 -0.289 0.000 0.951 244 R CB -0.493 29.549 30.300 -0.430 0.000 0.851 244 R HN 0.327 nan 8.270 nan 0.000 0.434 245 D N 0.154 120.500 120.400 -0.090 0.000 2.144 245 D HA -0.118 4.524 4.640 0.004 0.000 0.199 245 D C 1.736 178.023 176.300 -0.023 0.000 0.984 245 D CA 1.405 55.382 54.000 -0.039 0.000 0.834 245 D CB 0.035 40.811 40.800 -0.039 0.000 0.955 245 D HN 0.260 nan 8.370 nan 0.000 0.465 246 A N -0.187 122.612 122.820 -0.035 0.000 1.969 246 A HA -0.047 4.275 4.320 0.004 0.000 0.218 246 A C 2.313 179.887 177.584 -0.016 0.000 1.169 246 A CA 0.819 52.836 52.037 -0.034 0.000 0.635 246 A CB -0.633 18.344 19.000 -0.040 0.000 0.810 246 A HN 0.361 nan 8.150 nan 0.000 0.445 247 L N -0.824 120.396 121.223 -0.004 0.000 2.109 247 L HA -0.101 4.241 4.340 0.004 0.000 0.207 247 L C 2.464 179.402 176.870 0.115 0.000 1.086 247 L CA 0.637 55.498 54.840 0.035 0.000 0.760 247 L CB -0.406 41.668 42.059 0.024 0.000 0.910 247 L HN 0.232 nan 8.230 nan 0.000 0.437 248 V N -0.057 119.917 119.914 0.098 0.000 2.270 248 V HA -0.250 3.872 4.120 0.004 0.000 0.245 248 V C 2.562 178.750 176.094 0.157 0.000 1.043 248 V CA 1.718 64.108 62.300 0.149 0.000 1.014 248 V CB -0.553 31.343 31.823 0.122 0.000 0.645 248 V HN 0.402 nan 8.190 nan 0.000 0.447 249 R N -0.391 120.127 120.500 0.029 0.000 2.148 249 R HA -0.181 4.161 4.340 0.004 0.000 0.227 249 R C 2.383 178.539 176.300 -0.239 0.000 1.103 249 R CA 1.215 57.173 56.100 -0.236 0.000 0.983 249 R CB -0.360 29.816 30.300 -0.207 0.000 0.874 249 R HN 0.581 nan 8.270 nan 0.000 0.451 250 Q N 0.814 120.594 119.800 -0.032 0.000 2.152 250 Q HA -0.211 4.131 4.340 0.004 0.000 0.206 250 Q C 1.886 178.002 176.000 0.194 0.000 0.985 250 Q CA 1.380 57.224 55.803 0.069 0.000 0.863 250 Q CB -0.004 28.808 28.738 0.124 0.000 0.904 250 Q HN 0.211 nan 8.270 nan 0.000 0.422 251 L N 0.314 121.637 121.223 0.167 0.000 2.201 251 L HA -0.152 4.190 4.340 0.004 0.000 0.212 251 L C 1.297 178.255 176.870 0.147 0.000 1.105 251 L CA 1.475 56.401 54.840 0.143 0.000 0.775 251 L CB -0.220 41.952 42.059 0.188 0.000 0.913 251 L HN 0.456 nan 8.230 nan 0.000 0.440 252 Y N -3.453 116.893 120.300 0.076 0.000 2.706 252 Y HA 0.512 5.064 4.550 0.003 0.000 0.255 252 Y C 0.065 176.022 175.900 0.094 0.000 1.163 252 Y CA -1.245 56.888 58.100 0.055 0.000 1.174 252 Y CB -0.646 37.830 38.460 0.027 0.000 1.200 252 Y HN -0.054 nan 8.280 nan 0.000 0.544 253 N N 1.409 120.084 118.700 -0.042 0.000 2.321 253 N HA 0.379 5.121 4.740 0.004 0.000 0.290 253 N C -3.163 172.391 175.510 0.072 0.000 1.212 253 N CA -1.751 51.274 53.050 -0.041 0.000 0.767 253 N CB 2.292 40.666 38.487 -0.188 0.000 1.494 253 N HN -0.153 nan 8.380 nan 0.000 0.479 254 P HA 0.020 nan 4.420 nan 0.000 0.266 254 P C -0.295 177.001 177.300 -0.008 0.000 1.195 254 P CA -0.077 63.061 63.100 0.064 0.000 0.768 254 P CB 0.581 32.422 31.700 0.234 0.000 0.838 255 V N 4.864 124.692 119.914 -0.144 0.000 2.427 255 V HA 0.029 4.151 4.120 0.004 0.000 0.268 255 V C 0.944 177.088 176.094 0.082 0.000 1.046 255 V CA 0.173 62.369 62.300 -0.174 0.000 0.970 255 V CB 0.218 31.761 31.823 -0.468 0.000 1.001 255 V HN 0.434 nan 8.190 nan 0.000 0.476 256 Q N 5.110 124.972 119.800 0.104 0.000 3.150 256 Q HA 0.035 4.377 4.340 0.004 0.000 0.297 256 Q C 0.916 176.990 176.000 0.123 0.000 1.382 256 Q CA -0.068 55.816 55.803 0.134 0.000 1.059 256 Q CB 0.265 29.004 28.738 0.002 0.000 1.559 256 Q HN 0.960 nan 8.270 nan 0.000 0.548 257 W N 1.783 123.104 121.300 0.034 0.000 2.409 257 W HA -0.150 4.512 4.660 0.003 0.000 0.299 257 W C 0.896 177.458 176.519 0.071 0.000 1.203 257 W CA 1.449 58.821 57.345 0.044 0.000 1.298 257 W CB 0.342 29.875 29.460 0.121 0.000 1.127 257 W HN 0.272 nan 8.180 nan 0.000 0.528 258 T N 1.246 115.855 114.554 0.092 0.000 2.665 258 T HA -0.256 4.096 4.350 0.004 0.000 0.268 258 T C 1.689 176.314 174.700 -0.125 0.000 1.035 258 T CA 2.129 64.221 62.100 -0.014 0.000 1.151 258 T CB -0.317 68.596 68.868 0.074 0.000 0.862 258 T HN 0.136 nan 8.240 nan 0.000 0.438 259 K N 0.785 121.117 120.400 -0.113 0.000 2.148 259 K HA 0.034 4.357 4.320 0.004 0.000 0.204 259 K C 2.747 179.262 176.600 -0.142 0.000 1.050 259 K CA 1.017 57.232 56.287 -0.120 0.000 0.942 259 K CB -0.091 32.335 32.500 -0.124 0.000 0.724 259 K HN 0.166 nan 8.250 nan 0.000 0.446 260 S N 0.765 116.322 115.700 -0.238 0.000 2.368 260 S HA -0.098 4.374 4.470 0.004 0.000 0.225 260 S C 2.067 176.488 174.600 -0.297 0.000 1.030 260 S CA 1.013 59.044 58.200 -0.282 0.000 0.999 260 S CB -0.092 62.838 63.200 -0.449 0.000 0.844 260 S HN 0.041 nan 8.310 nan 0.000 0.459 261 V N 1.839 121.479 119.914 -0.457 0.000 2.453 261 V HA -0.119 4.004 4.120 0.004 0.000 0.247 261 V C 2.261 178.259 176.094 -0.159 0.000 1.048 261 V CA 1.435 63.531 62.300 -0.340 0.000 1.049 261 V CB -0.622 30.986 31.823 -0.358 0.000 0.672 261 V HN 0.471 nan 8.190 nan 0.000 0.457 262 E N -0.683 119.446 120.200 -0.118 0.000 2.077 262 E HA -0.273 4.079 4.350 0.004 0.000 0.193 262 E C 2.107 178.696 176.600 -0.018 0.000 0.989 262 E CA 1.781 58.145 56.400 -0.059 0.000 0.800 262 E CB -0.267 29.405 29.700 -0.045 0.000 0.746 262 E HN 0.739 nan 8.360 nan 0.000 0.452 263 Y N 1.018 121.241 120.300 -0.128 0.000 2.181 263 Y HA -0.198 4.355 4.550 0.004 0.000 0.288 263 Y C 2.118 177.961 175.900 -0.094 0.000 1.146 263 Y CA 1.551 59.589 58.100 -0.103 0.000 1.164 263 Y CB -0.072 38.323 38.460 -0.109 0.000 0.982 263 Y HN -0.045 nan 8.280 nan 0.000 0.515 264 M N -0.482 119.056 119.600 -0.103 0.000 2.117 264 M HA -0.212 4.270 4.480 0.004 0.000 0.262 264 M C 2.472 178.666 176.300 -0.175 0.000 1.065 264 M CA 1.722 56.920 55.300 -0.171 0.000 1.114 264 M CB -0.597 31.952 32.600 -0.085 0.000 1.361 264 M HN 0.433 nan 8.290 nan 0.000 0.408 265 A N 0.369 123.113 122.820 -0.127 0.000 1.933 265 A HA -0.049 4.273 4.320 0.004 0.000 0.218 265 A C 2.321 179.833 177.584 -0.121 0.000 1.175 265 A CA 1.867 53.844 52.037 -0.100 0.000 0.628 265 A CB -0.861 18.095 19.000 -0.072 0.000 0.814 265 A HN 0.516 nan 8.150 nan 0.000 0.444 266 A N -1.394 121.335 122.820 -0.152 0.000 2.067 266 A HA -0.097 4.226 4.320 0.004 0.000 0.219 266 A C 1.916 179.378 177.584 -0.204 0.000 1.158 266 A CA 1.354 53.300 52.037 -0.153 0.000 0.661 266 A CB -0.263 18.655 19.000 -0.137 0.000 0.801 266 A HN 0.469 nan 8.150 nan 0.000 0.452 267 Q N -1.531 118.093 119.800 -0.293 0.000 2.425 267 Q HA 0.160 4.503 4.340 0.004 0.000 0.204 267 Q C 1.234 177.135 176.000 -0.165 0.000 0.933 267 Q CA 0.852 56.489 55.803 -0.278 0.000 0.939 267 Q CB 0.312 28.809 28.738 -0.403 0.000 1.044 267 Q HN 0.960 nan 8.270 nan 0.000 0.513 268 G N -0.170 108.553 108.800 -0.128 0.000 2.184 268 G HA2 -0.221 3.741 3.960 0.004 0.000 0.206 268 G HA3 -0.221 3.741 3.960 0.004 0.000 0.206 268 G C 0.157 175.020 174.900 -0.061 0.000 0.995 268 G CA 0.052 45.103 45.100 -0.081 0.000 0.651 268 G HN 0.187 nan 8.290 nan 0.000 0.511 269 V N 2.017 121.886 119.914 -0.074 0.000 2.585 269 V HA 0.371 4.493 4.120 0.004 0.000 0.296 269 V C 1.391 177.479 176.094 -0.010 0.000 1.035 269 V CA 1.261 63.538 62.300 -0.037 0.000 1.084 269 V CB 1.382 33.175 31.823 -0.049 0.000 0.953 269 V HN 0.634 nan 8.190 nan 0.000 0.483 270 E N 2.944 123.166 120.200 0.038 0.000 2.572 270 E HA 0.155 4.507 4.350 0.004 0.000 0.220 270 E C 0.083 176.736 176.600 0.089 0.000 0.945 270 E CA -0.303 56.125 56.400 0.047 0.000 1.070 270 E CB 0.634 30.364 29.700 0.050 0.000 1.090 270 E HN 0.781 nan 8.360 nan 0.000 0.506 271 H N 0.248 119.310 119.070 -0.013 0.000 2.894 271 H HA 0.498 5.056 4.556 0.004 0.000 0.367 271 H C -1.660 173.617 175.328 -0.086 0.000 1.144 271 H CA -0.561 55.431 56.048 -0.094 0.000 1.180 271 H CB 1.525 31.177 29.762 -0.184 0.000 1.758 271 H HN -0.015 nan 8.280 nan 0.000 0.541 272 L N 4.976 125.819 121.223 -0.633 0.000 2.313 272 L HA 0.368 4.710 4.340 0.004 0.000 0.283 272 L C -1.005 175.598 176.870 -0.445 0.000 1.013 272 L CA -0.917 53.741 54.840 -0.304 0.000 0.816 272 L CB 1.173 43.150 42.059 -0.137 0.000 1.236 272 L HN 0.598 nan 8.230 nan 0.000 0.419 273 Y N 1.196 121.495 120.300 -0.001 0.000 2.330 273 Y HA 0.248 4.800 4.550 0.004 0.000 0.336 273 Y C 0.372 176.124 175.900 -0.247 0.000 1.036 273 Y CA -0.600 57.435 58.100 -0.109 0.000 1.125 273 Y CB 1.513 39.866 38.460 -0.178 0.000 1.194 273 Y HN 0.499 nan 8.280 nan 0.000 0.469 274 E N 2.829 122.979 120.200 -0.084 0.000 2.130 274 E HA 0.405 4.757 4.350 0.004 0.000 0.284 274 E C -1.380 175.045 176.600 -0.293 0.000 1.018 274 E CA -0.395 55.898 56.400 -0.178 0.000 0.817 274 E CB 0.634 30.278 29.700 -0.093 0.000 1.078 274 E HN 0.474 nan 8.360 nan 0.000 0.396 275 V N 5.193 124.809 119.914 -0.496 0.000 2.192 275 V HA 0.616 4.738 4.120 0.004 0.000 0.264 275 V C 0.448 176.426 176.094 -0.194 0.000 1.155 275 V CA 0.195 62.197 62.300 -0.497 0.000 1.005 275 V CB 0.162 31.453 31.823 -0.886 0.000 1.201 275 V HN 0.787 nan 8.190 nan 0.000 0.468 276 G N 4.499 113.246 108.800 -0.088 0.000 2.349 276 G HA2 0.456 4.418 3.960 0.004 0.000 0.294 276 G HA3 0.456 4.418 3.960 0.004 0.000 0.294 276 G C -3.474 171.433 174.900 0.011 0.000 1.380 276 G CA -0.754 44.357 45.100 0.020 0.000 0.811 276 G HN 0.228 nan 8.290 nan 0.000 0.519 277 P HA 0.470 nan 4.420 nan 0.000 0.272 277 P C 0.803 178.100 177.300 -0.005 0.000 1.223 277 P CA 1.528 64.644 63.100 0.026 0.000 0.784 277 P CB 1.109 32.834 31.700 0.042 0.000 0.923 278 G N 2.150 110.945 108.800 -0.009 0.000 2.782 278 G HA2 -0.210 3.752 3.960 0.004 0.000 0.228 278 G HA3 -0.210 3.752 3.960 0.004 0.000 0.228 278 G C -0.349 174.534 174.900 -0.028 0.000 1.372 278 G CA -0.276 44.811 45.100 -0.022 0.000 0.862 278 G HN 0.589 nan 8.290 nan 0.000 0.547 279 K N -0.330 120.051 120.400 -0.033 0.000 2.706 279 K HA 0.395 4.717 4.320 0.004 0.000 0.203 279 K C 1.721 178.296 176.600 -0.041 0.000 1.102 279 K CA 0.083 56.352 56.287 -0.031 0.000 1.058 279 K CB 1.057 33.548 32.500 -0.016 0.000 0.779 279 K HN 0.275 nan 8.250 nan 0.000 0.483 280 V N 1.016 120.890 119.914 -0.066 0.000 2.270 280 V HA -0.243 3.880 4.120 0.004 0.000 0.245 280 V C 2.022 178.064 176.094 -0.088 0.000 1.043 280 V CA 1.671 63.917 62.300 -0.089 0.000 1.014 280 V CB -0.279 31.461 31.823 -0.138 0.000 0.645 280 V HN 0.391 nan 8.190 nan 0.000 0.447 281 L N -0.444 120.717 121.223 -0.104 0.000 2.217 281 L HA -0.119 4.224 4.340 0.004 0.000 0.211 281 L C 2.574 179.467 176.870 0.038 0.000 1.107 281 L CA 1.447 56.260 54.840 -0.045 0.000 0.783 281 L CB -1.015 41.009 42.059 -0.059 0.000 0.919 281 L HN 0.363 nan 8.230 nan 0.000 0.442 282 T N -0.003 114.549 114.554 -0.002 0.000 2.708 282 T HA -0.134 4.218 4.350 0.004 0.000 0.266 282 T C 1.882 176.587 174.700 0.008 0.000 1.037 282 T CA 1.515 63.611 62.100 -0.006 0.000 1.146 282 T CB -0.467 68.391 68.868 -0.017 0.000 0.865 282 T HN 0.557 nan 8.240 nan 0.000 0.435 283 G N 1.111 109.914 108.800 0.005 0.000 2.432 283 G HA2 -0.092 3.871 3.960 0.004 0.000 0.219 283 G HA3 -0.092 3.871 3.960 0.004 0.000 0.219 283 G C 1.454 176.374 174.900 0.033 0.000 1.135 283 G CA 0.369 45.476 45.100 0.012 0.000 0.767 283 G HN 0.451 nan 8.290 nan 0.000 0.550 284 L N 0.496 121.753 121.223 0.057 0.000 2.217 284 L HA -0.033 4.310 4.340 0.004 0.000 0.211 284 L C 3.080 180.017 176.870 0.112 0.000 1.107 284 L CA 1.106 56.008 54.840 0.103 0.000 0.783 284 L CB -0.726 41.438 42.059 0.176 0.000 0.919 284 L HN 0.125 nan 8.230 nan 0.000 0.442 285 T N -0.226 114.386 114.554 0.097 0.000 2.665 285 T HA -0.219 4.133 4.350 0.004 0.000 0.268 285 T C 1.875 176.595 174.700 0.032 0.000 1.035 285 T CA 1.501 63.640 62.100 0.065 0.000 1.151 285 T CB -0.110 68.770 68.868 0.020 0.000 0.862 285 T HN 0.128 nan 8.240 nan 0.000 0.438 286 K N 0.714 121.129 120.400 0.024 0.000 2.365 286 K HA 0.133 4.455 4.320 0.004 0.000 0.199 286 K C 2.289 178.902 176.600 0.023 0.000 1.045 286 K CA 0.575 56.872 56.287 0.016 0.000 0.962 286 K CB -0.048 32.461 32.500 0.014 0.000 0.759 286 K HN 0.287 nan 8.250 nan 0.000 0.469 287 R N -0.221 120.300 120.500 0.036 0.000 2.193 287 R HA 0.125 4.467 4.340 0.004 0.000 0.213 287 R C 1.736 178.059 176.300 0.039 0.000 1.055 287 R CA 0.783 56.906 56.100 0.039 0.000 0.995 287 R CB -0.104 30.227 30.300 0.052 0.000 0.893 287 R HN 0.194 nan 8.270 nan 0.000 0.459 288 I N -0.010 120.583 120.570 0.039 0.000 2.385 288 I HA -0.034 4.138 4.170 0.004 0.000 0.244 288 I C 0.271 176.390 176.117 0.003 0.000 1.089 288 I CA 0.692 62.006 61.300 0.024 0.000 1.410 288 I CB 0.513 38.524 38.000 0.018 0.000 1.117 288 I HN -0.200 nan 8.210 nan 0.000 0.429 289 V N 1.675 121.587 119.914 -0.003 0.000 2.532 289 V HA 0.124 4.246 4.120 0.004 0.000 0.294 289 V C -0.737 175.354 176.094 -0.005 0.000 1.036 289 V CA -0.688 61.606 62.300 -0.010 0.000 0.876 289 V CB 1.373 33.182 31.823 -0.024 0.000 1.012 289 V HN 0.322 nan 8.190 nan 0.000 0.432 290 D N 1.289 121.689 120.400 0.000 0.000 2.336 290 D HA -0.041 4.602 4.640 0.004 0.000 0.229 290 D C 1.260 177.561 176.300 0.002 0.000 1.061 290 D CA 0.331 54.333 54.000 0.003 0.000 0.875 290 D CB 0.370 41.174 40.800 0.007 0.000 0.904 290 D HN 0.419 nan 8.370 nan 0.000 0.525 291 T N -0.035 114.518 114.554 -0.002 0.000 3.088 291 T HA 0.145 4.498 4.350 0.004 0.000 0.259 291 T C 0.822 175.522 174.700 -0.000 0.000 1.122 291 T CA 0.056 62.155 62.100 -0.001 0.000 1.095 291 T CB 0.117 68.981 68.868 -0.006 0.000 0.930 291 T HN 0.168 nan 8.240 nan 0.000 0.508 292 L N 2.073 123.291 121.223 -0.008 0.000 2.343 292 L HA 0.428 4.770 4.340 0.004 0.000 0.275 292 L C 0.730 177.591 176.870 -0.014 0.000 1.056 292 L CA -0.736 54.094 54.840 -0.016 0.000 0.804 292 L CB 1.445 43.482 42.059 -0.038 0.000 1.203 292 L HN 0.157 nan 8.230 nan 0.000 0.440 293 T N -0.401 114.149 114.554 -0.006 0.000 2.950 293 T HA 0.885 5.237 4.350 0.004 0.000 0.288 293 T C -0.507 174.044 174.700 -0.250 0.000 1.035 293 T CA -0.783 61.319 62.100 0.002 0.000 1.028 293 T CB 2.330 71.298 68.868 0.167 0.000 1.109 293 T HN 0.745 nan 8.240 nan 0.000 0.514 294 A N 0.918 123.576 122.820 -0.269 0.000 2.594 294 A HA 0.873 5.196 4.320 0.004 0.000 0.295 294 A C -0.483 176.989 177.584 -0.188 0.000 1.071 294 A CA -0.736 51.009 52.037 -0.487 0.000 0.685 294 A CB 1.373 20.239 19.000 -0.224 0.000 1.285 294 A HN 1.752 nan 8.150 nan 0.000 0.405 295 S N -0.375 115.247 115.700 -0.130 0.000 2.596 295 S HA 0.863 5.336 4.470 0.004 0.000 0.270 295 S C -0.481 174.172 174.600 0.090 0.000 1.155 295 S CA -0.185 58.062 58.200 0.078 0.000 0.827 295 S CB 1.361 64.700 63.200 0.231 0.000 1.130 295 S HN 2.292 nan 8.310 nan 0.000 0.467 296 A N 0.933 123.793 122.820 0.067 0.000 2.305 296 A HA 0.749 5.071 4.320 0.004 0.000 0.322 296 A C -0.077 177.516 177.584 0.015 0.000 1.187 296 A CA -0.854 51.194 52.037 0.018 0.000 0.825 296 A CB 0.257 19.254 19.000 -0.005 0.000 1.164 296 A HN 0.893 nan 8.150 nan 0.000 0.498 297 L N 2.937 124.119 121.223 -0.067 0.000 3.001 297 L HA 0.184 4.526 4.340 0.004 0.000 0.234 297 L C 0.990 177.817 176.870 -0.072 0.000 1.321 297 L CA -0.042 54.734 54.840 -0.107 0.000 1.138 297 L CB -0.569 41.319 42.059 -0.285 0.000 1.503 297 L HN 0.952 nan 8.230 nan 0.000 0.487 298 N N -1.339 117.347 118.700 -0.023 0.000 2.177 298 N HA 0.110 4.852 4.740 0.004 0.000 0.218 298 N C -0.130 175.403 175.510 0.039 0.000 1.182 298 N CA -0.338 52.716 53.050 0.007 0.000 0.882 298 N CB 1.016 39.509 38.487 0.011 0.000 1.052 298 N HN 0.369 nan 8.380 nan 0.000 0.519 299 E N 1.045 121.270 120.200 0.042 0.000 2.238 299 E HA 0.249 4.601 4.350 0.004 0.000 0.267 299 E C -1.872 174.781 176.600 0.088 0.000 0.887 299 E CA -2.238 54.200 56.400 0.063 0.000 0.769 299 E CB 2.490 32.220 29.700 0.050 0.000 1.187 299 E HN -0.098 nan 8.360 nan 0.000 0.416 300 P HA -0.198 nan 4.420 nan 0.000 0.216 300 P C 0.899 178.278 177.300 0.132 0.000 1.150 300 P CA 1.304 64.519 63.100 0.193 0.000 0.837 300 P CB 0.246 32.051 31.700 0.176 0.000 0.786 301 S N 0.755 116.504 115.700 0.083 0.000 2.370 301 S HA -0.124 4.348 4.470 0.004 0.000 0.226 301 S C 2.291 176.928 174.600 0.062 0.000 1.033 301 S CA 1.462 59.699 58.200 0.061 0.000 1.011 301 S CB -1.220 62.008 63.200 0.046 0.000 0.852 301 S HN 0.214 nan 8.310 nan 0.000 0.457 302 A N 1.416 124.273 122.820 0.062 0.000 1.929 302 A HA 0.052 4.375 4.320 0.004 0.000 0.216 302 A C 2.146 179.764 177.584 0.056 0.000 1.176 302 A CA 1.627 53.701 52.037 0.061 0.000 0.628 302 A CB -0.603 18.431 19.000 0.057 0.000 0.816 302 A HN 0.420 nan 8.150 nan 0.000 0.444 303 M N 0.415 120.047 119.600 0.054 0.000 2.086 303 M HA -0.005 4.477 4.480 0.004 0.000 0.261 303 M C 2.138 178.478 176.300 0.067 0.000 1.067 303 M CA 1.810 57.139 55.300 0.048 0.000 1.116 303 M CB -0.651 31.960 32.600 0.020 0.000 1.348 303 M HN 0.349 nan 8.290 nan 0.000 0.407 304 A N -0.257 122.614 122.820 0.086 0.000 1.902 304 A HA 0.064 4.386 4.320 0.004 0.000 0.217 304 A C 2.375 179.982 177.584 0.037 0.000 1.181 304 A CA 2.020 54.096 52.037 0.066 0.000 0.623 304 A CB -1.489 17.552 19.000 0.068 0.000 0.818 304 A HN 0.651 nan 8.150 nan 0.000 0.443 305 A N -0.304 122.543 122.820 0.045 0.000 1.972 305 A HA 0.159 4.482 4.320 0.004 0.000 0.219 305 A C 2.381 179.994 177.584 0.048 0.000 1.169 305 A CA 2.004 54.066 52.037 0.042 0.000 0.635 305 A CB -0.772 18.259 19.000 0.050 0.000 0.810 305 A HN 1.052 nan 8.150 nan 0.000 0.446 306 A N -0.963 121.893 122.820 0.061 0.000 2.067 306 A HA 0.379 4.701 4.320 0.004 0.000 0.217 306 A C 1.211 178.828 177.584 0.055 0.000 1.156 306 A CA 0.221 52.305 52.037 0.079 0.000 0.683 306 A CB -0.283 18.730 19.000 0.022 0.000 0.808 306 A HN 0.441 nan 8.150 nan 0.000 0.455 307 L N 0.000 121.200 121.223 -0.038 0.000 2.949 307 L HA 0.000 4.342 4.340 0.004 0.000 0.249 307 L CA 0.000 54.717 54.840 -0.205 0.000 0.813 307 L CB 0.000 41.922 42.059 -0.228 0.000 0.961 307 L HN 0.000 nan 8.230 nan 0.000 0.502