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 1ho4_1_C DATA FIRST_RESID 2 DATA SEQUENCE AELLLGVNID HIATLRNARG TAYPDPVQAA FIAEQAGADG ITVHLREDRR DATA SEQUENCE HITDRDVRIL RQTLDTRMNL EMAVTEEMLA IAVETKPHFC CLVPEKRQEV DATA SEQUENCE TTEGGLDVAG QRDKMRDACK RLADAGIQVS LFIDADEEQI KAAAEVGAPF DATA SEQUENCE IEIHTGCYAD AKTDAEQAQE LARIAKAATF AASLGLKVNA GHGLTYHNVK DATA SEQUENCE AIAAIPEMHE LNIGHAIIGR AVMTGLKDAV AEMKRLMLEA RG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.577 177.584 -0.012 0.000 1.274 2 A CA 0.000 52.043 52.037 0.010 0.000 0.836 2 A CB 0.000 19.018 19.000 0.030 0.000 0.831 3 E N 0.463 120.649 120.200 -0.024 0.000 2.374 3 E HA 0.425 4.773 4.350 -0.003 0.000 0.260 3 E C 0.028 176.583 176.600 -0.075 0.000 1.101 3 E CA -0.453 55.925 56.400 -0.038 0.000 0.907 3 E CB 0.686 30.368 29.700 -0.028 0.000 1.014 3 E HN 0.563 nan 8.360 nan 0.000 0.427 4 L N 2.907 124.089 121.223 -0.069 0.000 2.462 4 L HA 0.115 4.453 4.340 -0.003 0.000 0.272 4 L C -0.571 176.237 176.870 -0.104 0.000 1.166 4 L CA 0.036 54.821 54.840 -0.091 0.000 0.880 4 L CB 0.108 42.132 42.059 -0.057 0.000 1.142 4 L HN 0.349 nan 8.230 nan 0.000 0.473 5 L N 5.430 126.560 121.223 -0.154 0.000 2.375 5 L HA 0.457 4.795 4.340 -0.003 0.000 0.268 5 L C -0.261 176.560 176.870 -0.081 0.000 1.058 5 L CA -0.566 54.203 54.840 -0.120 0.000 0.803 5 L CB 1.648 43.609 42.059 -0.163 0.000 1.212 5 L HN 0.526 nan 8.230 nan 0.000 0.451 6 L N 1.055 122.242 121.223 -0.059 0.000 2.349 6 L HA 0.629 4.967 4.340 -0.003 0.000 0.278 6 L C -0.291 176.549 176.870 -0.049 0.000 0.996 6 L CA -0.300 54.508 54.840 -0.054 0.000 0.825 6 L CB 1.639 43.669 42.059 -0.048 0.000 1.243 6 L HN 0.692 nan 8.230 nan 0.000 0.412 7 G N 4.462 113.227 108.800 -0.059 0.000 2.370 7 G HA2 0.508 4.466 3.960 -0.003 0.000 0.317 7 G HA3 0.508 4.466 3.960 -0.003 0.000 0.317 7 G C -0.946 173.914 174.900 -0.066 0.000 1.162 7 G CA -0.290 44.774 45.100 -0.060 0.000 0.922 7 G HN 0.375 nan 8.290 nan 0.000 0.454 8 V N 3.847 123.726 119.914 -0.058 0.000 2.383 8 V HA 0.219 4.337 4.120 -0.003 0.000 0.275 8 V C 0.098 176.146 176.094 -0.076 0.000 1.036 8 V CA -1.179 61.084 62.300 -0.063 0.000 0.889 8 V CB 1.311 33.108 31.823 -0.044 0.000 0.985 8 V HN 0.748 nan 8.190 nan 0.000 0.459 9 N N 5.229 123.868 118.700 -0.102 0.000 2.408 9 N HA 0.239 4.977 4.740 -0.003 0.000 0.257 9 N C 0.487 175.916 175.510 -0.135 0.000 1.064 9 N CA -0.381 52.592 53.050 -0.128 0.000 0.952 9 N CB 1.354 39.736 38.487 -0.175 0.000 1.093 9 N HN 0.749 nan 8.380 nan 0.000 0.490 10 I N -0.129 120.374 120.570 -0.112 0.000 3.904 10 I HA 0.213 4.381 4.170 -0.003 0.000 0.333 10 I C 0.416 176.459 176.117 -0.124 0.000 1.361 10 I CA -0.395 60.851 61.300 -0.090 0.000 1.116 10 I CB 0.147 38.119 38.000 -0.047 0.000 1.028 10 I HN 0.128 nan 8.210 nan 0.000 0.398 11 D N 1.975 122.227 120.400 -0.246 0.000 2.133 11 D HA -0.240 4.398 4.640 -0.003 0.000 0.192 11 D C 1.738 177.903 176.300 -0.225 0.000 1.001 11 D CA 1.869 55.596 54.000 -0.454 0.000 0.844 11 D CB -0.384 39.882 40.800 -0.891 0.000 0.944 11 D HN 0.509 nan 8.370 nan 0.000 0.447 12 H N -0.104 118.855 119.070 -0.186 0.000 2.545 12 H HA 0.012 4.566 4.556 -0.003 0.000 0.282 12 H C 2.033 177.349 175.328 -0.019 0.000 1.020 12 H CA 0.019 56.032 56.048 -0.058 0.000 1.243 12 H CB -0.054 29.733 29.762 0.042 0.000 1.377 12 H HN 0.187 nan 8.280 nan 0.000 0.581 13 I N 0.219 120.839 120.570 0.084 0.000 2.252 13 I HA -0.146 4.022 4.170 -0.003 0.000 0.245 13 I C 2.446 178.600 176.117 0.062 0.000 1.102 13 I CA 1.099 62.437 61.300 0.064 0.000 1.385 13 I CB -1.172 36.853 38.000 0.041 0.000 1.064 13 I HN 0.164 nan 8.210 nan 0.000 0.414 14 A N 0.475 123.329 122.820 0.057 0.000 2.015 14 A HA -0.196 4.122 4.320 -0.003 0.000 0.219 14 A C 2.410 180.057 177.584 0.105 0.000 1.163 14 A CA 2.130 54.214 52.037 0.079 0.000 0.646 14 A CB -0.963 18.104 19.000 0.110 0.000 0.806 14 A HN 0.530 nan 8.150 nan 0.000 0.448 15 T N -1.888 112.742 114.554 0.127 0.000 2.951 15 T HA -0.091 4.257 4.350 -0.003 0.000 0.268 15 T C 1.741 176.462 174.700 0.036 0.000 1.073 15 T CA 1.462 63.624 62.100 0.103 0.000 1.134 15 T CB -0.352 68.559 68.868 0.073 0.000 0.884 15 T HN 0.221 nan 8.240 nan 0.000 0.479 16 L N 1.121 122.365 121.223 0.034 0.000 2.109 16 L HA 0.263 4.601 4.340 -0.003 0.000 0.207 16 L C 2.750 179.615 176.870 -0.009 0.000 1.086 16 L CA 1.669 56.520 54.840 0.018 0.000 0.760 16 L CB -0.838 41.244 42.059 0.037 0.000 0.910 16 L HN 0.263 nan 8.230 nan 0.000 0.437 17 R N -0.462 120.031 120.500 -0.011 0.000 2.066 17 R HA -0.157 4.181 4.340 -0.003 0.000 0.232 17 R C 1.653 177.906 176.300 -0.079 0.000 1.131 17 R CA 1.750 57.807 56.100 -0.071 0.000 0.955 17 R CB -0.300 29.975 30.300 -0.042 0.000 0.851 17 R HN 0.393 nan 8.270 nan 0.000 0.432 18 N N 0.614 119.297 118.700 -0.028 0.000 2.609 18 N HA -0.066 4.672 4.740 -0.003 0.000 0.190 18 N C 1.013 176.503 175.510 -0.034 0.000 1.157 18 N CA 0.935 53.969 53.050 -0.027 0.000 0.918 18 N CB 0.016 38.505 38.487 0.003 0.000 0.978 18 N HN 0.332 nan 8.380 nan 0.000 0.448 19 A N -0.215 122.583 122.820 -0.036 0.000 2.119 19 A HA 0.037 4.355 4.320 -0.003 0.000 0.217 19 A C 1.080 178.638 177.584 -0.044 0.000 1.153 19 A CA 0.861 52.879 52.037 -0.032 0.000 0.692 19 A CB 0.244 19.231 19.000 -0.023 0.000 0.799 19 A HN -0.006 nan 8.150 nan 0.000 0.458 20 R N -3.132 117.325 120.500 -0.072 0.000 2.922 20 R HA 0.459 4.797 4.340 -0.003 0.000 0.256 20 R C 0.821 177.065 176.300 -0.092 0.000 1.138 20 R CA -0.023 56.028 56.100 -0.082 0.000 0.995 20 R CB 0.442 30.672 30.300 -0.117 0.000 1.226 20 R HN 0.060 nan 8.270 nan 0.000 0.481 21 G N 0.233 108.985 108.800 -0.080 0.000 3.141 21 G HA2 0.012 3.970 3.960 -0.003 0.000 0.218 21 G HA3 0.012 3.970 3.960 -0.003 0.000 0.218 21 G C 0.144 174.988 174.900 -0.094 0.000 1.170 21 G CA 0.062 45.121 45.100 -0.069 0.000 0.769 21 G HN 0.525 nan 8.290 nan 0.000 0.546 22 T N -1.772 112.676 114.554 -0.177 0.000 2.754 22 T HA 0.508 4.856 4.350 -0.003 0.000 0.286 22 T C 1.356 175.899 174.700 -0.262 0.000 0.997 22 T CA 0.048 61.992 62.100 -0.259 0.000 0.982 22 T CB 1.919 70.439 68.868 -0.579 0.000 1.027 22 T HN 0.088 nan 8.240 nan 0.000 0.529 23 A N -0.132 122.582 122.820 -0.177 0.000 2.308 23 A HA 0.354 4.672 4.320 -0.003 0.000 0.217 23 A C 0.233 177.804 177.584 -0.022 0.000 1.216 23 A CA -0.358 51.644 52.037 -0.060 0.000 0.864 23 A CB -0.584 18.439 19.000 0.039 0.000 0.902 23 A HN 0.823 nan 8.150 nan 0.000 0.499 24 Y N -1.127 119.186 120.300 0.022 0.000 2.487 24 Y HA 0.761 5.309 4.550 -0.004 0.000 0.337 24 Y C -2.906 173.009 175.900 0.025 0.000 1.076 24 Y CA -4.125 53.989 58.100 0.024 0.000 1.115 24 Y CB 0.539 39.010 38.460 0.020 0.000 1.235 24 Y HN -0.089 nan 8.280 nan 0.000 0.468 25 P HA 0.070 nan 4.420 nan 0.000 0.277 25 P C -1.038 176.330 177.300 0.113 0.000 1.240 25 P CA -0.138 63.074 63.100 0.186 0.000 0.798 25 P CB 1.447 33.230 31.700 0.139 0.000 0.979 26 D N 2.405 122.875 120.400 0.116 0.000 2.274 26 D HA 0.182 4.820 4.640 -0.003 0.000 0.239 26 D C -1.631 174.716 176.300 0.078 0.000 1.104 26 D CA -2.196 51.857 54.000 0.089 0.000 0.840 26 D CB 1.310 42.168 40.800 0.097 0.000 1.100 26 D HN 0.059 nan 8.370 nan 0.000 0.477 27 P HA -0.147 nan 4.420 nan 0.000 0.216 27 P C 1.572 178.896 177.300 0.041 0.000 1.150 27 P CA 0.562 63.686 63.100 0.040 0.000 0.843 27 P CB 0.425 32.141 31.700 0.028 0.000 0.787 28 V N -0.184 119.764 119.914 0.057 0.000 2.392 28 V HA -0.279 3.839 4.120 -0.003 0.000 0.249 28 V C 2.628 178.825 176.094 0.171 0.000 1.059 28 V CA 1.948 64.290 62.300 0.071 0.000 1.051 28 V CB -1.158 30.727 31.823 0.105 0.000 0.658 28 V HN 0.237 nan 8.190 nan 0.000 0.455 29 Q N -0.103 119.802 119.800 0.175 0.000 2.049 29 Q HA -0.139 4.199 4.340 -0.003 0.000 0.198 29 Q C 2.330 178.436 176.000 0.177 0.000 0.971 29 Q CA 1.579 57.511 55.803 0.215 0.000 0.833 29 Q CB -0.263 28.553 28.738 0.131 0.000 0.896 29 Q HN 0.588 nan 8.270 nan 0.000 0.434 30 A N 1.092 123.974 122.820 0.104 0.000 1.917 30 A HA -0.208 4.110 4.320 -0.003 0.000 0.219 30 A C 2.294 179.910 177.584 0.053 0.000 1.182 30 A CA 1.945 54.024 52.037 0.071 0.000 0.633 30 A CB -1.060 17.967 19.000 0.044 0.000 0.819 30 A HN 0.578 nan 8.150 nan 0.000 0.448 31 A N -1.306 121.522 122.820 0.014 0.000 1.902 31 A HA -0.039 4.279 4.320 -0.003 0.000 0.217 31 A C 2.026 179.571 177.584 -0.065 0.000 1.181 31 A CA 1.490 53.486 52.037 -0.068 0.000 0.623 31 A CB -0.776 18.124 19.000 -0.167 0.000 0.818 31 A HN 0.505 nan 8.150 nan 0.000 0.443 32 F N -0.099 119.855 119.950 0.007 0.000 2.134 32 F HA -0.165 4.361 4.527 -0.001 0.000 0.299 32 F C 2.205 178.007 175.800 0.004 0.000 1.097 32 F CA 1.519 59.522 58.000 0.005 0.000 1.264 32 F CB -0.265 38.738 39.000 0.006 0.000 1.001 32 F HN 0.134 nan 8.300 nan 0.000 0.479 33 I N -0.350 120.339 120.570 0.199 0.000 2.179 33 I HA -0.345 3.823 4.170 -0.003 0.000 0.242 33 I C 2.659 178.820 176.117 0.073 0.000 1.088 33 I CA 1.228 62.596 61.300 0.113 0.000 1.357 33 I CB -0.763 37.286 38.000 0.082 0.000 1.051 33 I HN 0.116 nan 8.210 nan 0.000 0.409 34 A N 0.452 123.302 122.820 0.051 0.000 1.865 34 A HA -0.255 4.063 4.320 -0.003 0.000 0.217 34 A C 2.203 179.800 177.584 0.021 0.000 1.191 34 A CA 1.864 53.916 52.037 0.025 0.000 0.623 34 A CB -0.749 18.253 19.000 0.004 0.000 0.826 34 A HN 0.451 nan 8.150 nan 0.000 0.444 35 E N -0.629 119.581 120.200 0.017 0.000 2.209 35 E HA -0.228 4.120 4.350 -0.003 0.000 0.196 35 E C 1.841 178.461 176.600 0.034 0.000 0.993 35 E CA 1.347 57.754 56.400 0.011 0.000 0.819 35 E CB -0.130 29.564 29.700 -0.011 0.000 0.745 35 E HN 0.744 nan 8.360 nan 0.000 0.477 36 Q N -1.141 118.694 119.800 0.057 0.000 2.319 36 Q HA 0.183 4.521 4.340 -0.003 0.000 0.202 36 Q C 0.748 176.770 176.000 0.037 0.000 0.896 36 Q CA 0.152 55.987 55.803 0.054 0.000 0.942 36 Q CB 1.014 29.796 28.738 0.073 0.000 1.083 36 Q HN 0.098 nan 8.270 nan 0.000 0.510 37 A N -0.746 122.093 122.820 0.032 0.000 2.589 37 A HA 0.571 4.889 4.320 -0.003 0.000 0.283 37 A C 1.003 178.599 177.584 0.019 0.000 1.187 37 A CA 0.346 52.399 52.037 0.026 0.000 0.957 37 A CB 0.408 19.426 19.000 0.030 0.000 1.175 37 A HN 0.293 nan 8.150 nan 0.000 0.532 38 G N -1.651 107.156 108.800 0.013 0.000 2.367 38 G HA2 0.238 4.196 3.960 -0.003 0.000 0.181 38 G HA3 0.238 4.196 3.960 -0.003 0.000 0.181 38 G C 0.427 175.325 174.900 -0.004 0.000 1.000 38 G CA -0.058 45.045 45.100 0.005 0.000 0.693 38 G HN 1.489 nan 8.290 nan 0.000 0.480 39 A N 0.572 123.390 122.820 -0.003 0.000 2.363 39 A HA 0.606 4.924 4.320 -0.003 0.000 0.270 39 A C 0.791 178.369 177.584 -0.011 0.000 1.121 39 A CA 0.557 52.586 52.037 -0.013 0.000 0.800 39 A CB 0.381 19.372 19.000 -0.015 0.000 1.052 39 A HN 0.170 nan 8.150 nan 0.000 0.493 40 D N 1.300 121.693 120.400 -0.013 0.000 2.389 40 D HA 0.227 4.865 4.640 -0.003 0.000 0.206 40 D C 0.706 177.012 176.300 0.011 0.000 1.055 40 D CA 1.160 55.158 54.000 -0.002 0.000 0.856 40 D CB 0.832 41.629 40.800 -0.005 0.000 0.957 40 D HN 0.703 nan 8.370 nan 0.000 0.509 41 G N 0.383 109.185 108.800 0.003 0.000 2.698 41 G HA2 0.482 4.440 3.960 -0.003 0.000 0.293 41 G HA3 0.482 4.440 3.960 -0.003 0.000 0.293 41 G C -1.589 173.304 174.900 -0.013 0.000 1.437 41 G CA -0.459 44.651 45.100 0.017 0.000 0.852 41 G HN -0.112 nan 8.290 nan 0.000 0.499 42 I N 1.016 121.577 120.570 -0.015 0.000 2.465 42 I HA 0.494 4.662 4.170 -0.003 0.000 0.291 42 I C -0.099 176.001 176.117 -0.028 0.000 1.014 42 I CA -0.538 60.741 61.300 -0.036 0.000 1.093 42 I CB 1.682 39.648 38.000 -0.057 0.000 1.267 42 I HN 0.328 nan 8.210 nan 0.000 0.431 43 T N 5.948 120.475 114.554 -0.045 0.000 2.823 43 T HA 0.685 5.033 4.350 -0.003 0.000 0.279 43 T C -0.274 174.399 174.700 -0.046 0.000 0.998 43 T CA -0.528 61.543 62.100 -0.049 0.000 0.994 43 T CB 1.961 70.779 68.868 -0.083 0.000 0.960 43 T HN 0.430 nan 8.240 nan 0.000 0.448 44 V N 0.895 120.800 119.914 -0.015 0.000 2.760 44 V HA 0.541 4.659 4.120 -0.003 0.000 0.309 44 V C -0.841 175.311 176.094 0.096 0.000 1.077 44 V CA -1.032 61.282 62.300 0.023 0.000 0.910 44 V CB 1.805 33.648 31.823 0.034 0.000 1.008 44 V HN 1.049 nan 8.190 nan 0.000 0.424 45 H N 4.724 123.806 119.070 0.021 0.000 2.623 45 H HA 0.501 5.055 4.556 -0.004 0.000 0.299 45 H C -0.852 174.558 175.328 0.137 0.000 1.052 45 H CA -0.903 55.186 56.048 0.068 0.000 1.231 45 H CB 1.410 31.224 29.762 0.087 0.000 1.389 45 H HN 0.792 nan 8.280 nan 0.000 0.469 46 L N 7.247 128.638 121.223 0.280 0.000 2.363 46 L HA 0.243 4.581 4.340 -0.003 0.000 0.286 46 L C -0.086 176.824 176.870 0.065 0.000 1.106 46 L CA -0.133 54.780 54.840 0.123 0.000 0.859 46 L CB -0.199 41.914 42.059 0.089 0.000 1.223 46 L HN 0.731 nan 8.230 nan 0.000 0.446 47 R N 2.490 122.902 120.500 -0.146 0.000 2.500 47 R HA 0.077 4.415 4.340 -0.003 0.000 0.275 47 R C 1.203 177.437 176.300 -0.111 0.000 1.051 47 R CA -0.438 55.529 56.100 -0.222 0.000 1.088 47 R CB 0.866 30.902 30.300 -0.441 0.000 1.063 47 R HN 0.616 nan 8.270 nan 0.000 0.511 48 E N 1.099 121.260 120.200 -0.065 0.000 2.160 48 E HA -0.251 4.097 4.350 -0.003 0.000 0.195 48 E C 0.349 176.913 176.600 -0.060 0.000 0.991 48 E CA 1.809 58.185 56.400 -0.041 0.000 0.810 48 E CB -0.097 29.591 29.700 -0.020 0.000 0.742 48 E HN 0.695 nan 8.360 nan 0.000 0.466 49 D N 0.134 120.479 120.400 -0.093 0.000 2.339 49 D HA -0.051 4.587 4.640 -0.003 0.000 0.217 49 D C 0.068 176.299 176.300 -0.115 0.000 1.050 49 D CA -0.232 53.713 54.000 -0.092 0.000 0.856 49 D CB 0.060 40.805 40.800 -0.093 0.000 0.922 49 D HN -0.049 nan 8.370 nan 0.000 0.518 50 R N 0.326 120.743 120.500 -0.139 0.000 3.502 50 R HA -0.263 4.075 4.340 -0.003 0.000 0.266 50 R C 1.297 177.494 176.300 -0.171 0.000 1.077 50 R CA 0.789 56.807 56.100 -0.136 0.000 0.718 50 R CB -2.747 27.511 30.300 -0.069 0.000 1.120 50 R HN 0.520 nan 8.270 nan 0.000 0.457 51 R N 0.717 121.050 120.500 -0.278 0.000 2.117 51 R HA -0.243 4.095 4.340 -0.003 0.000 0.243 51 R C 1.380 177.573 176.300 -0.179 0.000 1.143 51 R CA 2.552 58.497 56.100 -0.259 0.000 0.968 51 R CB 0.066 30.160 30.300 -0.342 0.000 0.863 51 R HN 0.739 nan 8.270 nan 0.000 0.444 52 H N -2.102 116.952 119.070 -0.027 0.000 3.539 52 H HA 0.292 4.846 4.556 -0.003 0.000 0.134 52 H C 0.338 175.664 175.328 -0.005 0.000 1.139 52 H CA -0.720 55.327 56.048 -0.002 0.000 1.031 52 H CB -0.254 29.531 29.762 0.039 0.000 1.174 52 H HN -0.131 nan 8.280 nan 0.000 0.297 53 I N 3.979 124.824 120.570 0.459 0.000 2.710 53 I HA 0.135 4.303 4.170 -0.003 0.000 0.286 53 I C 0.775 176.944 176.117 0.085 0.000 1.181 53 I CA 0.649 62.079 61.300 0.217 0.000 1.430 53 I CB 0.255 38.392 38.000 0.229 0.000 1.367 53 I HN 0.775 nan 8.210 nan 0.000 0.577 54 T N 1.307 115.893 114.554 0.053 0.000 2.927 54 T HA 0.369 4.717 4.350 -0.003 0.000 0.286 54 T C 0.751 175.464 174.700 0.022 0.000 1.040 54 T CA -0.747 61.367 62.100 0.022 0.000 1.010 54 T CB 1.778 70.655 68.868 0.014 0.000 1.177 54 T HN 0.429 nan 8.240 nan 0.000 0.546 55 D N -0.100 120.308 120.400 0.013 0.000 2.149 55 D HA -0.110 4.528 4.640 -0.003 0.000 0.198 55 D C 2.092 178.401 176.300 0.014 0.000 0.990 55 D CA 0.801 54.809 54.000 0.013 0.000 0.839 55 D CB -0.166 40.639 40.800 0.008 0.000 0.948 55 D HN 0.475 nan 8.370 nan 0.000 0.460 56 R N 1.303 121.812 120.500 0.014 0.000 2.091 56 R HA -0.150 4.188 4.340 -0.003 0.000 0.238 56 R C 1.152 177.464 176.300 0.019 0.000 1.136 56 R CA 1.459 57.568 56.100 0.016 0.000 0.959 56 R CB -0.492 29.817 30.300 0.015 0.000 0.856 56 R HN 0.123 nan 8.270 nan 0.000 0.437 57 D N 0.169 120.582 120.400 0.023 0.000 2.084 57 D HA -0.120 4.518 4.640 -0.003 0.000 0.194 57 D C 2.080 178.390 176.300 0.016 0.000 0.990 57 D CA 1.404 55.419 54.000 0.024 0.000 0.826 57 D CB -0.313 40.508 40.800 0.033 0.000 0.971 57 D HN 0.074 nan 8.370 nan 0.000 0.453 58 V N 1.159 121.085 119.914 0.019 0.000 2.287 58 V HA -0.263 3.855 4.120 -0.003 0.000 0.248 58 V C 2.607 178.706 176.094 0.007 0.000 1.053 58 V CA 1.935 64.244 62.300 0.014 0.000 1.027 58 V CB -0.491 31.344 31.823 0.020 0.000 0.646 58 V HN 0.156 nan 8.190 nan 0.000 0.447 59 R N -0.029 120.477 120.500 0.010 0.000 2.073 59 R HA -0.136 4.202 4.340 -0.003 0.000 0.234 59 R C 2.230 178.534 176.300 0.007 0.000 1.134 59 R CA 1.984 58.089 56.100 0.008 0.000 0.952 59 R CB -0.285 30.021 30.300 0.011 0.000 0.850 59 R HN 0.486 nan 8.270 nan 0.000 0.433 60 I N 0.570 121.146 120.570 0.011 0.000 2.233 60 I HA -0.224 3.944 4.170 -0.003 0.000 0.243 60 I C 1.920 178.034 176.117 -0.005 0.000 1.093 60 I CA 0.496 61.804 61.300 0.014 0.000 1.380 60 I CB -0.224 37.792 38.000 0.028 0.000 1.067 60 I HN 0.165 nan 8.210 nan 0.000 0.413 61 L N 0.739 121.951 121.223 -0.018 0.000 2.043 61 L HA -0.232 4.106 4.340 -0.003 0.000 0.212 61 L C 2.562 179.397 176.870 -0.059 0.000 1.075 61 L CA 1.702 56.509 54.840 -0.055 0.000 0.752 61 L CB -1.097 40.934 42.059 -0.046 0.000 0.891 61 L HN 0.166 nan 8.230 nan 0.000 0.432 62 R N -0.372 120.110 120.500 -0.030 0.000 2.159 62 R HA -0.165 4.173 4.340 -0.003 0.000 0.237 62 R C 2.096 178.380 176.300 -0.028 0.000 1.131 62 R CA 1.450 57.534 56.100 -0.026 0.000 0.982 62 R CB -0.165 30.128 30.300 -0.011 0.000 0.868 62 R HN 0.534 nan 8.270 nan 0.000 0.453 63 Q N -2.006 117.782 119.800 -0.020 0.000 2.391 63 Q HA 0.047 4.385 4.340 -0.003 0.000 0.211 63 Q C 1.346 177.341 176.000 -0.009 0.000 0.908 63 Q CA 1.314 57.113 55.803 -0.007 0.000 0.920 63 Q CB 0.823 29.568 28.738 0.012 0.000 1.056 63 Q HN 0.527 nan 8.270 nan 0.000 0.523 64 T N -2.172 112.353 114.554 -0.048 0.000 3.023 64 T HA 0.211 4.559 4.350 -0.003 0.000 0.249 64 T C 0.783 175.306 174.700 -0.295 0.000 1.050 64 T CA -0.299 61.743 62.100 -0.097 0.000 1.088 64 T CB -0.074 68.737 68.868 -0.095 0.000 0.946 64 T HN -0.025 nan 8.240 nan 0.000 0.480 65 L N 2.616 123.681 121.223 -0.265 0.000 2.525 65 L HA 0.147 4.485 4.340 -0.003 0.000 0.278 65 L C 1.515 178.285 176.870 -0.168 0.000 1.218 65 L CA 0.171 54.850 54.840 -0.268 0.000 0.878 65 L CB 0.354 42.315 42.059 -0.163 0.000 1.127 65 L HN 0.204 nan 8.230 nan 0.000 0.492 66 D N -0.184 120.126 120.400 -0.150 0.000 2.301 66 D HA -0.084 4.554 4.640 -0.003 0.000 0.206 66 D C 1.499 177.765 176.300 -0.058 0.000 0.979 66 D CA 1.104 55.070 54.000 -0.056 0.000 0.874 66 D CB 0.476 41.278 40.800 0.004 0.000 0.968 66 D HN 0.752 nan 8.370 nan 0.000 0.510 67 T N -2.062 112.449 114.554 -0.072 0.000 3.244 67 T HA 0.215 4.563 4.350 -0.003 0.000 0.186 67 T C 0.738 175.385 174.700 -0.089 0.000 0.768 67 T CA -0.344 61.717 62.100 -0.065 0.000 2.211 67 T CB 0.069 68.913 68.868 -0.040 0.000 2.114 67 T HN 0.163 nan 8.240 nan 0.000 0.420 68 R N 0.140 120.605 120.500 -0.059 0.000 2.664 68 R HA 0.528 4.866 4.340 -0.003 0.000 0.266 68 R C -1.518 174.800 176.300 0.031 0.000 1.046 68 R CA -0.928 55.145 56.100 -0.046 0.000 0.885 68 R CB 1.434 31.664 30.300 -0.116 0.000 1.254 68 R HN 0.621 nan 8.270 nan 0.000 0.465 69 M N 2.260 121.888 119.600 0.047 0.000 2.277 69 M HA 0.306 4.784 4.480 -0.003 0.000 0.350 69 M C -1.048 175.327 176.300 0.126 0.000 1.180 69 M CA -0.382 54.951 55.300 0.056 0.000 1.103 69 M CB 1.161 33.775 32.600 0.023 0.000 1.577 69 M HN 0.711 nan 8.290 nan 0.000 0.459 70 N N 5.378 124.132 118.700 0.090 0.000 2.564 70 N HA 0.297 5.035 4.740 -0.003 0.000 0.248 70 N C -1.934 173.590 175.510 0.024 0.000 0.986 70 N CA -0.418 52.686 53.050 0.089 0.000 0.921 70 N CB 0.943 39.437 38.487 0.011 0.000 1.136 70 N HN 0.828 nan 8.380 nan 0.000 0.509 71 L N 2.522 123.764 121.223 0.031 0.000 2.283 71 L HA 0.356 4.694 4.340 -0.003 0.000 0.287 71 L C -0.081 176.778 176.870 -0.018 0.000 1.073 71 L CA -0.301 54.548 54.840 0.015 0.000 0.822 71 L CB 0.398 42.472 42.059 0.025 0.000 1.186 71 L HN 0.566 nan 8.230 nan 0.000 0.436 72 E N 6.357 126.530 120.200 -0.046 0.000 2.249 72 E HA 0.525 4.873 4.350 -0.003 0.000 0.280 72 E C -0.503 176.047 176.600 -0.084 0.000 1.016 72 E CA -0.231 56.069 56.400 -0.167 0.000 0.830 72 E CB 1.397 30.880 29.700 -0.362 0.000 1.081 72 E HN 0.563 nan 8.360 nan 0.000 0.395 73 M N 0.126 119.666 119.600 -0.100 0.000 2.694 73 M HA 0.637 5.115 4.480 -0.003 0.000 0.276 73 M C -1.494 174.817 176.300 0.018 0.000 1.167 73 M CA -1.082 54.239 55.300 0.035 0.000 0.849 73 M CB 1.267 33.898 32.600 0.052 0.000 1.705 73 M HN 0.386 nan 8.290 nan 0.000 0.504 74 A N 1.097 123.960 122.820 0.072 0.000 2.332 74 A HA 0.642 4.960 4.320 -0.003 0.000 0.258 74 A C -0.011 177.595 177.584 0.037 0.000 1.087 74 A CA -0.680 51.391 52.037 0.056 0.000 0.802 74 A CB 0.512 19.554 19.000 0.069 0.000 1.042 74 A HN 0.789 nan 8.150 nan 0.000 0.489 75 V N 2.448 122.380 119.914 0.031 0.000 2.223 75 V HA 0.376 4.494 4.120 -0.003 0.000 0.249 75 V C 0.641 176.748 176.094 0.022 0.000 1.233 75 V CA 0.473 62.787 62.300 0.024 0.000 1.131 75 V CB -1.031 30.806 31.823 0.022 0.000 1.298 75 V HN 1.037 nan 8.190 nan 0.000 0.498 76 T N -0.879 113.687 114.554 0.021 0.000 2.901 76 T HA 0.496 4.844 4.350 -0.003 0.000 0.293 76 T C 0.682 175.390 174.700 0.014 0.000 1.084 76 T CA -0.503 61.608 62.100 0.017 0.000 1.008 76 T CB 2.438 71.316 68.868 0.018 0.000 1.170 76 T HN 0.254 nan 8.240 nan 0.000 0.509 77 E N 0.705 120.911 120.200 0.011 0.000 2.085 77 E HA -0.190 4.158 4.350 -0.003 0.000 0.194 77 E C 1.820 178.425 176.600 0.009 0.000 0.994 77 E CA 2.170 58.575 56.400 0.009 0.000 0.801 77 E CB -0.309 29.395 29.700 0.007 0.000 0.743 77 E HN 0.833 nan 8.360 nan 0.000 0.453 78 E N -0.858 119.348 120.200 0.009 0.000 2.049 78 E HA -0.244 4.104 4.350 -0.003 0.000 0.198 78 E C 1.850 178.457 176.600 0.012 0.000 1.007 78 E CA 1.829 58.235 56.400 0.009 0.000 0.809 78 E CB -0.085 29.621 29.700 0.009 0.000 0.749 78 E HN 0.266 nan 8.360 nan 0.000 0.450 79 M N 0.238 119.848 119.600 0.017 0.000 2.200 79 M HA -0.076 4.402 4.480 -0.003 0.000 0.265 79 M C 2.477 178.787 176.300 0.016 0.000 1.066 79 M CA 0.994 56.307 55.300 0.021 0.000 1.127 79 M CB -0.833 31.785 32.600 0.030 0.000 1.379 79 M HN 0.224 nan 8.290 nan 0.000 0.420 80 L N -0.127 121.105 121.223 0.014 0.000 2.046 80 L HA -0.184 4.154 4.340 -0.003 0.000 0.208 80 L C 2.736 179.611 176.870 0.007 0.000 1.077 80 L CA 1.246 56.092 54.840 0.010 0.000 0.747 80 L CB -0.902 41.162 42.059 0.009 0.000 0.896 80 L HN 0.266 nan 8.230 nan 0.000 0.432 81 A N 0.228 123.052 122.820 0.007 0.000 1.873 81 A HA -0.165 4.153 4.320 -0.003 0.000 0.215 81 A C 2.208 179.795 177.584 0.006 0.000 1.186 81 A CA 1.432 53.472 52.037 0.006 0.000 0.616 81 A CB -0.602 18.401 19.000 0.005 0.000 0.823 81 A HN 0.332 nan 8.150 nan 0.000 0.442 82 I N -0.248 120.327 120.570 0.009 0.000 2.179 82 I HA -0.287 3.881 4.170 -0.003 0.000 0.242 82 I C 3.018 179.140 176.117 0.009 0.000 1.088 82 I CA 1.036 62.342 61.300 0.010 0.000 1.357 82 I CB -0.424 37.585 38.000 0.014 0.000 1.051 82 I HN 0.370 nan 8.210 nan 0.000 0.409 83 A N 0.505 123.331 122.820 0.010 0.000 1.892 83 A HA -0.191 4.127 4.320 -0.003 0.000 0.218 83 A C 2.413 179.998 177.584 0.001 0.000 1.188 83 A CA 2.079 54.120 52.037 0.007 0.000 0.631 83 A CB -1.060 17.945 19.000 0.007 0.000 0.822 83 A HN 0.266 nan 8.150 nan 0.000 0.447 84 V N -0.185 119.730 119.914 0.000 0.000 2.427 84 V HA -0.231 3.887 4.120 -0.003 0.000 0.248 84 V C 2.485 178.577 176.094 -0.003 0.000 1.051 84 V CA 2.253 64.551 62.300 -0.003 0.000 1.048 84 V CB -0.610 31.211 31.823 -0.002 0.000 0.666 84 V HN 0.792 nan 8.190 nan 0.000 0.456 85 E N -0.078 120.122 120.200 0.000 0.000 2.107 85 E HA -0.171 4.177 4.350 -0.003 0.000 0.191 85 E C 2.163 178.763 176.600 -0.000 0.000 0.982 85 E CA 1.526 57.926 56.400 0.000 0.000 0.809 85 E CB -0.026 29.675 29.700 0.002 0.000 0.756 85 E HN 0.570 nan 8.360 nan 0.000 0.459 86 T N 0.394 114.948 114.554 0.001 0.000 2.951 86 T HA -0.069 4.279 4.350 -0.003 0.000 0.268 86 T C 0.484 175.183 174.700 -0.002 0.000 1.073 86 T CA 0.946 63.047 62.100 0.002 0.000 1.134 86 T CB -0.077 68.794 68.868 0.006 0.000 0.884 86 T HN 0.116 nan 8.240 nan 0.000 0.479 87 K N 0.863 121.259 120.400 -0.006 0.000 3.148 87 K HA -0.114 4.204 4.320 -0.003 0.000 0.267 87 K C -2.608 173.986 176.600 -0.011 0.000 0.996 87 K CA 0.262 56.542 56.287 -0.012 0.000 0.737 87 K CB -1.118 31.376 32.500 -0.011 0.000 1.308 87 K HN 0.384 nan 8.250 nan 0.000 0.470 88 P HA -0.045 nan 4.420 nan 0.000 0.272 88 P C 0.465 177.758 177.300 -0.012 0.000 1.223 88 P CA 0.023 63.128 63.100 0.009 0.000 0.784 88 P CB 0.929 32.641 31.700 0.021 0.000 0.923 89 H N 1.585 120.574 119.070 -0.135 0.000 2.353 89 H HA 0.042 4.597 4.556 -0.002 0.000 0.300 89 H C 0.020 175.065 175.328 -0.472 0.000 1.090 89 H CA 1.611 57.467 56.048 -0.320 0.000 1.327 89 H CB -0.247 29.294 29.762 -0.368 0.000 1.383 89 H HN 0.323 nan 8.280 nan 0.000 0.508 90 F N -1.742 118.160 119.950 -0.080 0.000 2.593 90 F HA 0.423 4.948 4.527 -0.004 0.000 0.320 90 F C -0.666 175.063 175.800 -0.118 0.000 1.060 90 F CA -0.994 56.898 58.000 -0.180 0.000 0.940 90 F CB 1.734 40.609 39.000 -0.209 0.000 1.268 90 F HN -0.068 nan 8.300 nan 0.000 0.475 91 C N 2.119 121.480 119.300 0.101 0.000 2.481 91 C HA 0.652 5.110 4.460 -0.003 0.000 0.324 91 C C -0.998 173.992 174.990 -0.000 0.000 1.170 91 C CA -0.960 58.076 59.018 0.030 0.000 1.361 91 C CB 0.211 27.959 27.740 0.013 0.000 1.977 91 C HN 0.941 nan 8.230 nan 0.000 0.459 92 C N 8.059 127.336 119.300 -0.039 0.000 2.271 92 C HA 0.601 5.059 4.460 -0.003 0.000 0.323 92 C C -0.311 174.645 174.990 -0.057 0.000 1.245 92 C CA -0.616 58.366 59.018 -0.060 0.000 1.548 92 C CB -0.912 26.753 27.740 -0.125 0.000 2.214 92 C HN 0.862 nan 8.230 nan 0.000 0.477 93 L N 7.596 128.818 121.223 -0.002 0.000 2.313 93 L HA 0.569 4.907 4.340 -0.003 0.000 0.282 93 L C 0.354 177.247 176.870 0.038 0.000 1.092 93 L CA -0.077 54.769 54.840 0.009 0.000 0.831 93 L CB 0.677 42.754 42.059 0.030 0.000 1.159 93 L HN 0.639 nan 8.230 nan 0.000 0.442 94 V N 2.147 122.059 119.914 -0.003 0.000 3.074 94 V HA 0.743 4.861 4.120 -0.003 0.000 0.314 94 V C -2.606 173.523 176.094 0.058 0.000 1.117 94 V CA -2.156 60.172 62.300 0.047 0.000 1.014 94 V CB 1.999 33.752 31.823 -0.116 0.000 1.057 94 V HN 0.508 nan 8.190 nan 0.000 0.438 95 P HA 0.477 nan 4.420 nan 0.000 0.279 95 P C -1.173 176.175 177.300 0.079 0.000 1.252 95 P CA -0.067 63.072 63.100 0.066 0.000 0.811 95 P CB 1.537 33.267 31.700 0.051 0.000 1.035 96 E N 0.789 121.032 120.200 0.071 0.000 2.343 96 E HA 0.240 4.588 4.350 -0.003 0.000 0.286 96 E C -1.432 175.200 176.600 0.054 0.000 0.915 96 E CA -0.774 55.679 56.400 0.087 0.000 0.784 96 E CB 1.751 31.532 29.700 0.136 0.000 1.251 96 E HN 0.303 nan 8.360 nan 0.000 0.407 97 K N 4.155 124.582 120.400 0.045 0.000 2.130 97 K HA 0.320 4.638 4.320 -0.003 0.000 0.268 97 K C 0.816 177.426 176.600 0.015 0.000 0.983 97 K CA -0.551 55.751 56.287 0.025 0.000 0.893 97 K CB 1.269 33.782 32.500 0.021 0.000 1.066 97 K HN 0.634 nan 8.250 nan 0.000 0.450 98 R N 2.173 122.674 120.500 0.002 0.000 2.159 98 R HA -0.136 4.202 4.340 -0.003 0.000 0.237 98 R C 0.405 176.692 176.300 -0.022 0.000 1.131 98 R CA 1.780 57.871 56.100 -0.015 0.000 0.982 98 R CB 0.223 30.513 30.300 -0.016 0.000 0.868 98 R HN 0.679 nan 8.270 nan 0.000 0.453 99 Q N 0.345 120.140 119.800 -0.010 0.000 2.129 99 Q HA 0.064 4.402 4.340 -0.003 0.000 0.274 99 Q C -1.090 174.912 176.000 0.003 0.000 0.854 99 Q CA -0.271 55.526 55.803 -0.010 0.000 1.123 99 Q CB 1.322 30.055 28.738 -0.010 0.000 1.226 99 Q HN 0.387 nan 8.270 nan 0.000 0.454 100 E N -0.691 119.517 120.200 0.014 0.000 2.373 100 E HA 0.107 4.455 4.350 -0.003 0.000 0.263 100 E C 0.694 177.318 176.600 0.039 0.000 1.073 100 E CA -0.418 56.000 56.400 0.030 0.000 0.894 100 E CB 1.357 31.084 29.700 0.045 0.000 1.008 100 E HN -0.143 nan 8.360 nan 0.000 0.420 101 V N 1.834 121.775 119.914 0.045 0.000 2.287 101 V HA -0.183 3.935 4.120 -0.003 0.000 0.248 101 V C 1.338 177.486 176.094 0.091 0.000 1.053 101 V CA 2.301 64.632 62.300 0.052 0.000 1.027 101 V CB -0.690 31.161 31.823 0.048 0.000 0.646 101 V HN 0.969 nan 8.190 nan 0.000 0.447 102 T N -3.099 111.532 114.554 0.129 0.000 2.653 102 T HA 0.202 4.550 4.350 -0.003 0.000 0.306 102 T C -0.713 174.116 174.700 0.215 0.000 1.426 102 T CA -0.128 62.100 62.100 0.213 0.000 1.008 102 T CB 1.444 70.489 68.868 0.296 0.000 1.692 102 T HN 0.136 nan 8.240 nan 0.000 0.483 103 T N 2.592 117.325 114.554 0.299 0.000 2.829 103 T HA 0.165 4.513 4.350 -0.003 0.000 0.293 103 T C 1.122 175.853 174.700 0.051 0.000 0.970 103 T CA 0.338 62.556 62.100 0.197 0.000 1.168 103 T CB 0.623 69.607 68.868 0.193 0.000 0.911 103 T HN 0.531 nan 8.240 nan 0.000 0.535 104 E N 2.127 122.332 120.200 0.007 0.000 2.024 104 E HA 0.197 4.545 4.350 -0.003 0.000 0.190 104 E C 1.364 177.824 176.600 -0.233 0.000 0.974 104 E CA 0.323 56.682 56.400 -0.068 0.000 0.810 104 E CB 0.143 29.829 29.700 -0.023 0.000 0.775 104 E HN 0.728 nan 8.360 nan 0.000 0.453 105 G N -0.379 108.279 108.800 -0.235 0.000 3.135 105 G HA2 0.533 4.491 3.960 -0.003 0.000 0.278 105 G HA3 0.533 4.491 3.960 -0.003 0.000 0.278 105 G C -0.557 174.104 174.900 -0.398 0.000 1.302 105 G CA -0.326 44.515 45.100 -0.432 0.000 0.880 105 G HN 0.268 nan 8.290 nan 0.000 0.574 106 G N -1.199 107.354 108.800 -0.412 0.000 2.562 106 G HA2 0.495 4.453 3.960 -0.003 0.000 0.275 106 G HA3 0.495 4.453 3.960 -0.003 0.000 0.275 106 G C 0.025 174.849 174.900 -0.127 0.000 1.196 106 G CA -0.665 44.209 45.100 -0.376 0.000 0.908 106 G HN 0.528 nan 8.290 nan 0.000 0.524 107 L N 0.085 121.279 121.223 -0.049 0.000 2.467 107 L HA 0.087 4.425 4.340 -0.003 0.000 0.270 107 L C 0.205 177.063 176.870 -0.021 0.000 1.205 107 L CA -0.250 54.591 54.840 0.002 0.000 0.828 107 L CB 0.810 42.890 42.059 0.035 0.000 1.101 107 L HN 0.448 nan 8.230 nan 0.000 0.479 108 D N 1.813 122.208 120.400 -0.008 0.000 2.500 108 D HA 0.155 4.793 4.640 -0.003 0.000 0.219 108 D C 0.598 176.898 176.300 -0.000 0.000 1.137 108 D CA -0.298 53.696 54.000 -0.010 0.000 0.946 108 D CB 1.061 41.856 40.800 -0.007 0.000 1.022 108 D HN 0.192 nan 8.370 nan 0.000 0.518 109 V N 3.160 123.075 119.914 0.000 0.000 2.446 109 V HA -0.055 4.063 4.120 -0.003 0.000 0.244 109 V C 2.556 178.655 176.094 0.008 0.000 1.039 109 V CA 1.432 63.736 62.300 0.007 0.000 1.045 109 V CB -0.684 31.146 31.823 0.010 0.000 0.681 109 V HN 0.568 nan 8.190 nan 0.000 0.459 110 A N 0.711 123.535 122.820 0.007 0.000 2.070 110 A HA -0.034 4.284 4.320 -0.003 0.000 0.220 110 A C 2.084 179.672 177.584 0.006 0.000 1.159 110 A CA 1.768 53.810 52.037 0.009 0.000 0.656 110 A CB -0.724 18.282 19.000 0.010 0.000 0.800 110 A HN 0.582 nan 8.150 nan 0.000 0.453 111 G N -1.848 106.954 108.800 0.004 0.000 3.337 111 G HA2 0.372 4.330 3.960 -0.003 0.000 0.246 111 G HA3 0.372 4.330 3.960 -0.003 0.000 0.246 111 G C 0.435 175.338 174.900 0.004 0.000 1.131 111 G CA 0.015 45.117 45.100 0.003 0.000 0.773 111 G HN 0.523 nan 8.290 nan 0.000 0.544 112 Q N -0.391 119.412 119.800 0.006 0.000 2.507 112 Q HA 0.240 4.578 4.340 -0.003 0.000 0.317 112 Q C 1.177 177.182 176.000 0.008 0.000 0.798 112 Q CA -0.400 55.407 55.803 0.007 0.000 1.063 112 Q CB 0.713 29.456 28.738 0.008 0.000 1.410 112 Q HN 0.201 nan 8.270 nan 0.000 0.386 113 R N 0.690 121.194 120.500 0.007 0.000 2.094 113 R HA -0.180 4.158 4.340 -0.003 0.000 0.239 113 R C 1.257 177.561 176.300 0.007 0.000 1.137 113 R CA 2.115 58.220 56.100 0.008 0.000 0.943 113 R CB 0.086 30.390 30.300 0.007 0.000 0.850 113 R HN 0.347 nan 8.270 nan 0.000 0.433 114 D N 0.236 120.639 120.400 0.006 0.000 2.092 114 D HA -0.208 4.430 4.640 -0.003 0.000 0.193 114 D C 1.695 177.999 176.300 0.007 0.000 0.994 114 D CA 1.148 55.152 54.000 0.006 0.000 0.828 114 D CB -0.254 40.549 40.800 0.005 0.000 0.963 114 D HN 0.202 nan 8.370 nan 0.000 0.450 115 K N 0.160 120.565 120.400 0.008 0.000 2.020 115 K HA -0.176 4.142 4.320 -0.003 0.000 0.212 115 K C 2.053 178.659 176.600 0.011 0.000 1.050 115 K CA 1.306 57.598 56.287 0.009 0.000 0.929 115 K CB -0.003 32.503 32.500 0.010 0.000 0.714 115 K HN -0.028 nan 8.250 nan 0.000 0.443 116 M N 0.528 120.135 119.600 0.012 0.000 2.175 116 M HA -0.111 4.366 4.480 -0.003 0.000 0.264 116 M C 2.208 178.516 176.300 0.013 0.000 1.063 116 M CA 1.410 56.719 55.300 0.015 0.000 1.119 116 M CB -1.086 31.523 32.600 0.016 0.000 1.377 116 M HN 0.237 nan 8.290 nan 0.000 0.415 117 R N 0.596 121.102 120.500 0.010 0.000 2.073 117 R HA -0.166 4.172 4.340 -0.003 0.000 0.234 117 R C 1.618 177.923 176.300 0.007 0.000 1.134 117 R CA 1.755 57.860 56.100 0.008 0.000 0.952 117 R CB -0.041 30.263 30.300 0.006 0.000 0.850 117 R HN 0.306 nan 8.270 nan 0.000 0.433 118 D N 0.262 120.666 120.400 0.007 0.000 2.097 118 D HA -0.131 4.507 4.640 -0.003 0.000 0.197 118 D C 1.789 178.093 176.300 0.007 0.000 0.984 118 D CA 1.484 55.488 54.000 0.006 0.000 0.826 118 D CB -0.336 40.467 40.800 0.005 0.000 0.973 118 D HN 0.381 nan 8.370 nan 0.000 0.460 119 A N 0.818 123.643 122.820 0.009 0.000 1.883 119 A HA -0.218 4.100 4.320 -0.003 0.000 0.217 119 A C 2.622 180.212 177.584 0.010 0.000 1.186 119 A CA 1.593 53.636 52.037 0.010 0.000 0.624 119 A CB -1.096 17.913 19.000 0.013 0.000 0.822 119 A HN 0.352 nan 8.150 nan 0.000 0.444 120 C N -0.736 118.571 119.300 0.013 0.000 2.413 120 C HA -0.091 4.367 4.460 -0.003 0.000 0.276 120 C C 2.766 177.762 174.990 0.008 0.000 1.248 120 C CA 1.330 60.357 59.018 0.015 0.000 1.742 120 C CB -0.846 26.905 27.740 0.018 0.000 2.017 120 C HN 0.582 nan 8.230 nan 0.000 0.481 121 K N 1.053 121.456 120.400 0.006 0.000 2.009 121 K HA -0.157 4.161 4.320 -0.003 0.000 0.210 121 K C 2.286 178.886 176.600 -0.000 0.000 1.049 121 K CA 1.484 57.773 56.287 0.002 0.000 0.929 121 K CB -0.566 31.935 32.500 0.002 0.000 0.714 121 K HN 0.495 nan 8.250 nan 0.000 0.440 122 R N 0.498 120.999 120.500 0.001 0.000 2.091 122 R HA -0.092 4.246 4.340 -0.003 0.000 0.238 122 R C 2.508 178.806 176.300 -0.003 0.000 1.136 122 R CA 1.415 57.515 56.100 -0.001 0.000 0.959 122 R CB -0.252 30.049 30.300 0.002 0.000 0.856 122 R HN 0.156 nan 8.270 nan 0.000 0.437 123 L N -0.071 121.150 121.223 -0.003 0.000 2.093 123 L HA -0.054 4.284 4.340 -0.003 0.000 0.208 123 L C 2.671 179.531 176.870 -0.016 0.000 1.085 123 L CA 1.085 55.920 54.840 -0.008 0.000 0.755 123 L CB -0.460 41.597 42.059 -0.004 0.000 0.904 123 L HN 0.325 nan 8.230 nan 0.000 0.435 124 A N -0.378 122.435 122.820 -0.012 0.000 1.969 124 A HA -0.198 4.120 4.320 -0.003 0.000 0.218 124 A C 1.891 179.464 177.584 -0.018 0.000 1.169 124 A CA 1.635 53.662 52.037 -0.017 0.000 0.635 124 A CB -0.379 18.617 19.000 -0.007 0.000 0.810 124 A HN 0.317 nan 8.150 nan 0.000 0.445 125 D N 0.236 120.628 120.400 -0.013 0.000 2.178 125 D HA -0.020 4.618 4.640 -0.003 0.000 0.202 125 D C 1.784 178.075 176.300 -0.016 0.000 0.974 125 D CA 1.384 55.377 54.000 -0.012 0.000 0.841 125 D CB -0.257 40.539 40.800 -0.008 0.000 0.953 125 D HN 0.413 nan 8.370 nan 0.000 0.478 126 A N -0.096 122.714 122.820 -0.018 0.000 2.291 126 A HA 0.397 4.715 4.320 -0.003 0.000 0.220 126 A C 1.599 179.164 177.584 -0.031 0.000 1.262 126 A CA 0.789 52.814 52.037 -0.020 0.000 0.867 126 A CB -0.631 18.360 19.000 -0.016 0.000 0.888 126 A HN 0.210 nan 8.150 nan 0.000 0.487 127 G N -0.510 108.268 108.800 -0.038 0.000 2.203 127 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.263 127 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.263 127 G C 0.045 174.885 174.900 -0.099 0.000 1.012 127 G CA 0.624 45.689 45.100 -0.057 0.000 0.749 127 G HN 0.565 nan 8.290 nan 0.000 0.512 128 I N 0.185 120.700 120.570 -0.092 0.000 2.331 128 I HA 0.247 4.415 4.170 -0.003 0.000 0.292 128 I C 0.719 176.753 176.117 -0.139 0.000 0.998 128 I CA -0.537 60.684 61.300 -0.131 0.000 1.267 128 I CB 1.393 39.351 38.000 -0.070 0.000 1.386 128 I HN 0.070 nan 8.210 nan 0.000 0.476 129 Q N 4.965 124.615 119.800 -0.251 0.000 2.307 129 Q HA 0.306 4.644 4.340 -0.003 0.000 0.259 129 Q C -0.780 175.240 176.000 0.033 0.000 0.998 129 Q CA -0.406 55.322 55.803 -0.124 0.000 0.923 129 Q CB 1.573 30.149 28.738 -0.271 0.000 1.196 129 Q HN 0.444 nan 8.270 nan 0.000 0.416 130 V N 2.287 122.239 119.914 0.064 0.000 2.546 130 V HA 0.267 4.385 4.120 -0.003 0.000 0.284 130 V C 0.091 176.248 176.094 0.104 0.000 1.050 130 V CA -0.216 62.125 62.300 0.069 0.000 0.981 130 V CB 1.616 33.470 31.823 0.052 0.000 0.990 130 V HN 0.681 nan 8.190 nan 0.000 0.474 131 S N 5.300 121.032 115.700 0.054 0.000 2.561 131 S HA 0.674 5.142 4.470 -0.003 0.000 0.303 131 S C -1.000 173.651 174.600 0.085 0.000 1.110 131 S CA -0.689 57.558 58.200 0.078 0.000 1.034 131 S CB 0.768 63.942 63.200 -0.044 0.000 1.010 131 S HN 0.558 nan 8.310 nan 0.000 0.482 132 L N 5.139 126.430 121.223 0.114 0.000 2.272 132 L HA 0.503 4.841 4.340 -0.003 0.000 0.289 132 L C -0.363 176.608 176.870 0.169 0.000 1.032 132 L CA -0.695 54.212 54.840 0.112 0.000 0.810 132 L CB 0.994 43.097 42.059 0.075 0.000 1.205 132 L HN 0.702 nan 8.230 nan 0.000 0.422 133 F N 6.363 126.314 119.950 0.001 0.000 2.444 133 F HA 0.547 5.072 4.527 -0.003 0.000 0.360 133 F C 0.137 175.940 175.800 0.005 0.000 1.106 133 F CA -0.571 57.433 58.000 0.007 0.000 1.170 133 F CB 0.421 39.413 39.000 -0.014 0.000 1.113 133 F HN 0.343 nan 8.300 nan 0.000 0.521 134 I N 1.958 122.346 120.570 -0.302 0.000 3.191 134 I HA 0.500 4.668 4.170 -0.003 0.000 0.313 134 I C -1.191 174.728 176.117 -0.330 0.000 1.193 134 I CA -1.266 59.861 61.300 -0.288 0.000 0.968 134 I CB 1.835 39.777 38.000 -0.097 0.000 1.262 134 I HN 0.255 nan 8.210 nan 0.000 0.456 135 D N 2.013 122.286 120.400 -0.213 0.000 2.358 135 D HA 0.286 4.924 4.640 -0.003 0.000 0.244 135 D C 0.207 176.473 176.300 -0.056 0.000 1.163 135 D CA -0.092 53.838 54.000 -0.117 0.000 0.945 135 D CB 1.521 42.278 40.800 -0.072 0.000 1.152 135 D HN 0.736 nan 8.370 nan 0.000 0.451 136 A N 1.495 124.300 122.820 -0.024 0.000 3.030 136 A HA 0.080 4.398 4.320 -0.003 0.000 0.273 136 A C -0.116 177.469 177.584 0.003 0.000 1.841 136 A CA 0.048 52.083 52.037 -0.003 0.000 1.479 136 A CB -0.455 18.542 19.000 -0.004 0.000 1.048 136 A HN 0.311 nan 8.150 nan 0.000 0.612 137 D N 1.329 121.735 120.400 0.010 0.000 2.542 137 D HA 0.302 4.940 4.640 -0.003 0.000 0.252 137 D C 0.685 177.012 176.300 0.045 0.000 1.222 137 D CA -0.394 53.611 54.000 0.008 0.000 0.895 137 D CB 1.147 41.943 40.800 -0.008 0.000 1.207 137 D HN 0.301 nan 8.370 nan 0.000 0.558 138 E N 1.888 122.100 120.200 0.020 0.000 2.097 138 E HA -0.231 4.117 4.350 -0.003 0.000 0.196 138 E C 1.429 178.110 176.600 0.135 0.000 1.000 138 E CA 1.392 57.826 56.400 0.056 0.000 0.804 138 E CB 0.175 29.715 29.700 -0.266 0.000 0.740 138 E HN 0.676 nan 8.360 nan 0.000 0.454 139 E N 0.166 120.395 120.200 0.049 0.000 2.051 139 E HA -0.241 4.107 4.350 -0.003 0.000 0.192 139 E C 1.912 178.549 176.600 0.062 0.000 0.991 139 E CA 0.961 57.393 56.400 0.053 0.000 0.799 139 E CB 0.126 29.836 29.700 0.016 0.000 0.748 139 E HN 0.170 nan 8.360 nan 0.000 0.449 140 Q N 0.257 120.083 119.800 0.044 0.000 2.119 140 Q HA -0.120 4.218 4.340 -0.003 0.000 0.201 140 Q C 2.345 178.372 176.000 0.045 0.000 0.972 140 Q CA 0.990 56.810 55.803 0.029 0.000 0.847 140 Q CB -0.161 28.578 28.738 0.000 0.000 0.903 140 Q HN 0.472 nan 8.270 nan 0.000 0.433 141 I N 0.591 121.212 120.570 0.086 0.000 2.202 141 I HA -0.272 3.896 4.170 -0.003 0.000 0.242 141 I C 2.399 178.540 176.117 0.040 0.000 1.091 141 I CA 1.076 62.421 61.300 0.076 0.000 1.368 141 I CB -0.212 37.883 38.000 0.158 0.000 1.058 141 I HN 0.087 nan 8.210 nan 0.000 0.410 142 K N 1.595 122.074 120.400 0.131 0.000 2.057 142 K HA -0.137 4.181 4.320 -0.003 0.000 0.207 142 K C 2.055 178.672 176.600 0.028 0.000 1.049 142 K CA 1.742 58.075 56.287 0.076 0.000 0.931 142 K CB -0.418 32.192 32.500 0.183 0.000 0.714 142 K HN 0.280 nan 8.250 nan 0.000 0.440 143 A N 0.628 123.471 122.820 0.039 0.000 1.883 143 A HA -0.099 4.219 4.320 -0.003 0.000 0.217 143 A C 2.410 179.999 177.584 0.009 0.000 1.186 143 A CA 2.249 54.299 52.037 0.021 0.000 0.624 143 A CB -1.284 17.729 19.000 0.022 0.000 0.822 143 A HN 0.435 nan 8.150 nan 0.000 0.444 144 A N -0.144 122.681 122.820 0.007 0.000 1.917 144 A HA 0.050 4.368 4.320 -0.003 0.000 0.219 144 A C 2.533 180.112 177.584 -0.010 0.000 1.182 144 A CA 2.554 54.594 52.037 0.004 0.000 0.633 144 A CB -1.133 17.871 19.000 0.007 0.000 0.819 144 A HN 1.160 nan 8.150 nan 0.000 0.448 145 A N -0.304 122.496 122.820 -0.034 0.000 1.877 145 A HA -0.190 4.128 4.320 -0.003 0.000 0.216 145 A C 1.924 179.488 177.584 -0.033 0.000 1.186 145 A CA 1.692 53.697 52.037 -0.053 0.000 0.620 145 A CB -0.601 18.340 19.000 -0.099 0.000 0.822 145 A HN 0.653 nan 8.150 nan 0.000 0.443 146 E N -0.118 120.070 120.200 -0.021 0.000 2.110 146 E HA -0.132 4.216 4.350 -0.003 0.000 0.193 146 E C 1.834 178.430 176.600 -0.005 0.000 0.988 146 E CA 1.495 57.888 56.400 -0.011 0.000 0.804 146 E CB -0.398 29.301 29.700 -0.002 0.000 0.745 146 E HN 0.648 nan 8.360 nan 0.000 0.458 147 V N -2.347 117.567 119.914 -0.001 0.000 3.444 147 V HA 0.201 4.319 4.120 -0.003 0.000 0.271 147 V C 1.395 177.491 176.094 0.004 0.000 1.188 147 V CA 0.981 63.283 62.300 0.004 0.000 1.168 147 V CB -0.540 31.288 31.823 0.009 0.000 0.810 147 V HN 0.367 nan 8.190 nan 0.000 0.500 148 G N -0.534 108.266 108.800 -0.001 0.000 2.213 148 G HA2 -0.097 3.861 3.960 -0.003 0.000 0.236 148 G HA3 -0.097 3.861 3.960 -0.003 0.000 0.236 148 G C 0.500 175.406 174.900 0.011 0.000 0.991 148 G CA 0.030 45.130 45.100 0.001 0.000 0.629 148 G HN 1.738 nan 8.290 nan 0.000 0.517 149 A N 1.272 124.105 122.820 0.021 0.000 2.540 149 A HA 0.553 4.871 4.320 -0.003 0.000 0.239 149 A C 0.057 177.673 177.584 0.052 0.000 1.061 149 A CA 0.288 52.354 52.037 0.048 0.000 0.758 149 A CB 0.460 19.495 19.000 0.058 0.000 0.991 149 A HN 0.236 nan 8.150 nan 0.000 0.502 150 P HA 0.115 nan 4.420 nan 0.000 0.235 150 P C -0.243 177.093 177.300 0.061 0.000 1.177 150 P CA 0.796 63.950 63.100 0.090 0.000 0.785 150 P CB 0.190 32.003 31.700 0.188 0.000 0.885 151 F N 0.571 120.505 119.950 -0.027 0.000 2.588 151 F HA 0.490 5.015 4.527 -0.003 0.000 0.314 151 F C 0.475 176.259 175.800 -0.026 0.000 1.069 151 F CA -1.269 56.704 58.000 -0.045 0.000 0.931 151 F CB 1.830 40.792 39.000 -0.064 0.000 1.260 151 F HN -0.293 nan 8.300 nan 0.000 0.465 152 I N -0.958 119.724 120.570 0.187 0.000 2.934 152 I HA 0.700 4.868 4.170 -0.003 0.000 0.306 152 I C -1.405 174.811 176.117 0.165 0.000 1.110 152 I CA -0.772 60.606 61.300 0.131 0.000 1.019 152 I CB 2.437 40.469 38.000 0.053 0.000 1.227 152 I HN 0.628 nan 8.210 nan 0.000 0.434 153 E N 4.928 125.237 120.200 0.182 0.000 2.220 153 E HA 0.483 4.831 4.350 -0.003 0.000 0.256 153 E C -1.385 175.340 176.600 0.208 0.000 0.881 153 E CA -0.728 55.812 56.400 0.234 0.000 0.766 153 E CB 1.664 31.551 29.700 0.311 0.000 1.187 153 E HN 0.682 nan 8.360 nan 0.000 0.419 154 I N 4.376 125.018 120.570 0.121 0.000 2.471 154 I HA 0.022 4.190 4.170 -0.003 0.000 0.286 154 I C 0.818 176.984 176.117 0.081 0.000 1.079 154 I CA -0.245 61.075 61.300 0.033 0.000 1.398 154 I CB 0.410 38.422 38.000 0.019 0.000 1.403 154 I HN 0.522 nan 8.210 nan 0.000 0.530 155 H N 6.465 125.380 119.070 -0.258 0.000 3.091 155 H HA 0.008 4.562 4.556 -0.004 0.000 0.289 155 H C 0.601 175.953 175.328 0.040 0.000 0.995 155 H CA 0.074 56.015 56.048 -0.179 0.000 1.461 155 H CB 0.893 30.336 29.762 -0.532 0.000 1.510 155 H HN 0.764 nan 8.280 nan 0.000 0.546 156 T N 0.970 115.464 114.554 -0.101 0.000 3.122 156 T HA 0.114 4.462 4.350 -0.003 0.000 0.250 156 T C 1.967 176.583 174.700 -0.139 0.000 1.067 156 T CA 0.045 62.109 62.100 -0.059 0.000 0.966 156 T CB 0.315 69.240 68.868 0.096 0.000 1.002 156 T HN 0.623 nan 8.240 nan 0.000 0.542 157 G N 1.274 109.656 108.800 -0.697 0.000 2.446 157 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.217 157 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.217 157 G C 1.665 176.476 174.900 -0.148 0.000 1.168 157 G CA 1.124 45.972 45.100 -0.420 0.000 0.771 157 G HN 0.639 nan 8.290 nan 0.000 0.551 158 C N -0.641 118.576 119.300 -0.138 0.000 2.425 158 C HA -0.031 4.427 4.460 -0.003 0.000 0.277 158 C C 2.430 177.444 174.990 0.040 0.000 1.280 158 C CA 0.656 59.673 59.018 -0.001 0.000 1.744 158 C CB -1.321 26.437 27.740 0.030 0.000 1.989 158 C HN 0.578 nan 8.230 nan 0.000 0.491 159 Y N 2.523 122.784 120.300 -0.066 0.000 2.145 159 Y HA -0.114 4.434 4.550 -0.004 0.000 0.286 159 Y C 2.492 178.385 175.900 -0.013 0.000 1.145 159 Y CA 1.681 59.761 58.100 -0.032 0.000 1.148 159 Y CB -0.515 37.926 38.460 -0.033 0.000 0.981 159 Y HN 0.186 nan 8.280 nan 0.000 0.507 160 A N 0.183 122.927 122.820 -0.127 0.000 1.933 160 A HA -0.181 4.137 4.320 -0.003 0.000 0.218 160 A C 1.637 179.138 177.584 -0.138 0.000 1.175 160 A CA 1.967 53.889 52.037 -0.193 0.000 0.628 160 A CB -0.665 18.344 19.000 0.015 0.000 0.814 160 A HN 0.611 nan 8.150 nan 0.000 0.444 161 D N 0.038 120.398 120.400 -0.066 0.000 2.340 161 D HA 0.292 4.930 4.640 -0.003 0.000 0.220 161 D C 0.888 177.160 176.300 -0.047 0.000 1.039 161 D CA 0.701 54.680 54.000 -0.034 0.000 0.866 161 D CB -0.345 40.459 40.800 0.007 0.000 0.913 161 D HN 0.439 nan 8.370 nan 0.000 0.523 162 A N 1.363 124.136 122.820 -0.079 0.000 2.603 162 A HA -0.115 4.203 4.320 -0.003 0.000 0.235 162 A C 1.438 178.993 177.584 -0.049 0.000 1.035 162 A CA 0.391 52.394 52.037 -0.057 0.000 0.755 162 A CB 0.528 19.481 19.000 -0.079 0.000 0.954 162 A HN -0.105 nan 8.150 nan 0.000 0.511 163 K N 0.661 121.045 120.400 -0.026 0.000 2.284 163 K HA 0.045 4.363 4.320 -0.003 0.000 0.198 163 K C 0.968 177.556 176.600 -0.020 0.000 1.048 163 K CA 1.511 57.786 56.287 -0.020 0.000 0.987 163 K CB -0.229 32.265 32.500 -0.010 0.000 0.800 163 K HN 0.947 nan 8.250 nan 0.000 0.486 164 T N -1.560 112.983 114.554 -0.017 0.000 2.924 164 T HA 0.304 4.652 4.350 -0.003 0.000 0.291 164 T C 0.477 175.170 174.700 -0.011 0.000 1.045 164 T CA -0.790 61.302 62.100 -0.012 0.000 1.015 164 T CB 1.945 70.810 68.868 -0.005 0.000 1.103 164 T HN -0.228 nan 8.240 nan 0.000 0.496 165 D N 1.004 121.400 120.400 -0.007 0.000 2.190 165 D HA -0.082 4.556 4.640 -0.003 0.000 0.200 165 D C 2.138 178.446 176.300 0.013 0.000 0.992 165 D CA 1.696 55.697 54.000 0.001 0.000 0.854 165 D CB -0.446 40.357 40.800 0.006 0.000 0.936 165 D HN 0.751 nan 8.370 nan 0.000 0.462 166 A N 0.682 123.509 122.820 0.012 0.000 1.874 166 A HA -0.142 4.176 4.320 -0.003 0.000 0.214 166 A C 2.126 179.723 177.584 0.022 0.000 1.189 166 A CA 1.362 53.409 52.037 0.017 0.000 0.615 166 A CB -0.495 18.512 19.000 0.012 0.000 0.830 166 A HN 0.210 nan 8.150 nan 0.000 0.443 167 E N -0.331 119.878 120.200 0.015 0.000 2.097 167 E HA -0.316 4.032 4.350 -0.003 0.000 0.196 167 E C 2.181 178.802 176.600 0.034 0.000 1.000 167 E CA 1.657 58.067 56.400 0.018 0.000 0.804 167 E CB -0.158 29.546 29.700 0.005 0.000 0.740 167 E HN 0.760 nan 8.360 nan 0.000 0.454 168 Q N -0.136 119.680 119.800 0.027 0.000 2.020 168 Q HA -0.185 4.153 4.340 -0.003 0.000 0.202 168 Q C 2.107 178.194 176.000 0.145 0.000 0.982 168 Q CA 1.625 57.460 55.803 0.054 0.000 0.838 168 Q CB -0.235 28.494 28.738 -0.015 0.000 0.899 168 Q HN 0.341 nan 8.270 nan 0.000 0.423 169 A N 0.631 123.509 122.820 0.096 0.000 1.972 169 A HA -0.268 4.050 4.320 -0.003 0.000 0.219 169 A C 1.968 179.595 177.584 0.072 0.000 1.169 169 A CA 1.718 53.809 52.037 0.089 0.000 0.635 169 A CB -0.700 18.334 19.000 0.055 0.000 0.810 169 A HN 0.634 nan 8.150 nan 0.000 0.446 170 Q N -0.700 119.136 119.800 0.060 0.000 2.079 170 Q HA -0.193 4.144 4.340 -0.003 0.000 0.200 170 Q C 1.763 177.795 176.000 0.052 0.000 0.974 170 Q CA 1.515 57.344 55.803 0.043 0.000 0.840 170 Q CB -0.107 28.650 28.738 0.032 0.000 0.898 170 Q HN 0.605 nan 8.270 nan 0.000 0.430 171 E N 0.855 121.109 120.200 0.089 0.000 2.077 171 E HA -0.181 4.167 4.350 -0.003 0.000 0.193 171 E C 2.101 178.744 176.600 0.072 0.000 0.989 171 E CA 0.617 57.080 56.400 0.106 0.000 0.800 171 E CB -0.391 29.420 29.700 0.184 0.000 0.746 171 E HN 0.426 nan 8.360 nan 0.000 0.452 172 L N 0.568 121.849 121.223 0.098 0.000 1.970 172 L HA -0.238 4.100 4.340 -0.003 0.000 0.212 172 L C 2.361 179.200 176.870 -0.053 0.000 1.071 172 L CA 1.764 56.568 54.840 -0.059 0.000 0.751 172 L CB -0.493 41.573 42.059 0.013 0.000 0.889 172 L HN 0.096 nan 8.230 nan 0.000 0.432 173 A N -0.271 122.545 122.820 -0.007 0.000 1.908 173 A HA -0.295 4.023 4.320 -0.003 0.000 0.218 173 A C 2.368 179.943 177.584 -0.014 0.000 1.181 173 A CA 1.981 54.012 52.037 -0.010 0.000 0.627 173 A CB -0.698 18.303 19.000 0.002 0.000 0.818 173 A HN 0.490 nan 8.150 nan 0.000 0.445 174 R N -0.310 120.185 120.500 -0.008 0.000 2.091 174 R HA -0.115 4.223 4.340 -0.003 0.000 0.238 174 R C 1.947 178.238 176.300 -0.015 0.000 1.136 174 R CA 1.886 57.980 56.100 -0.009 0.000 0.959 174 R CB -0.390 29.911 30.300 0.001 0.000 0.856 174 R HN 0.581 nan 8.270 nan 0.000 0.437 175 I N 0.474 121.023 120.570 -0.034 0.000 2.252 175 I HA -0.201 3.967 4.170 -0.003 0.000 0.245 175 I C 2.600 178.693 176.117 -0.039 0.000 1.102 175 I CA 1.148 62.418 61.300 -0.049 0.000 1.385 175 I CB -0.406 37.527 38.000 -0.112 0.000 1.064 175 I HN 0.274 nan 8.210 nan 0.000 0.414 176 A N 0.961 123.752 122.820 -0.048 0.000 1.902 176 A HA -0.209 4.109 4.320 -0.003 0.000 0.217 176 A C 2.347 179.930 177.584 -0.002 0.000 1.181 176 A CA 1.568 53.586 52.037 -0.031 0.000 0.623 176 A CB -0.416 18.563 19.000 -0.034 0.000 0.818 176 A HN 0.287 nan 8.150 nan 0.000 0.443 177 K N -0.379 120.022 120.400 0.003 0.000 2.057 177 K HA -0.058 4.260 4.320 -0.003 0.000 0.206 177 K C 2.380 179.018 176.600 0.064 0.000 1.050 177 K CA 1.092 57.392 56.287 0.022 0.000 0.935 177 K CB -0.431 32.069 32.500 -0.000 0.000 0.715 177 K HN 0.439 nan 8.250 nan 0.000 0.439 178 A N 1.939 124.792 122.820 0.054 0.000 1.865 178 A HA -0.189 4.129 4.320 -0.003 0.000 0.217 178 A C 2.468 180.118 177.584 0.110 0.000 1.191 178 A CA 2.201 54.300 52.037 0.104 0.000 0.623 178 A CB -0.801 18.232 19.000 0.056 0.000 0.826 178 A HN 0.345 nan 8.150 nan 0.000 0.444 179 A N -1.241 121.608 122.820 0.048 0.000 1.892 179 A HA -0.150 4.168 4.320 -0.003 0.000 0.218 179 A C 2.336 179.933 177.584 0.021 0.000 1.188 179 A CA 2.532 54.582 52.037 0.021 0.000 0.631 179 A CB -1.432 17.569 19.000 0.001 0.000 0.822 179 A HN 0.453 nan 8.150 nan 0.000 0.447 180 T N -0.920 113.660 114.554 0.043 0.000 2.708 180 T HA -0.138 4.210 4.350 -0.003 0.000 0.266 180 T C 1.621 176.370 174.700 0.081 0.000 1.037 180 T CA 1.645 63.773 62.100 0.047 0.000 1.146 180 T CB -0.402 68.498 68.868 0.054 0.000 0.865 180 T HN 0.475 nan 8.240 nan 0.000 0.435 181 F N 2.332 122.266 119.950 -0.026 0.000 2.095 181 F HA -0.020 4.506 4.527 -0.003 0.000 0.298 181 F C 2.419 178.201 175.800 -0.030 0.000 1.104 181 F CA 0.895 58.880 58.000 -0.025 0.000 1.232 181 F CB -0.978 38.008 39.000 -0.023 0.000 0.987 181 F HN 0.144 nan 8.300 nan 0.000 0.475 182 A N 0.576 123.283 122.820 -0.187 0.000 1.883 182 A HA -0.096 4.222 4.320 -0.003 0.000 0.217 182 A C 2.481 179.916 177.584 -0.249 0.000 1.186 182 A CA 2.222 54.093 52.037 -0.278 0.000 0.624 182 A CB -1.667 17.264 19.000 -0.116 0.000 0.822 182 A HN 0.533 nan 8.150 nan 0.000 0.444 183 A N 0.248 122.976 122.820 -0.154 0.000 1.940 183 A HA -0.130 4.188 4.320 -0.003 0.000 0.219 183 A C 2.508 180.005 177.584 -0.144 0.000 1.176 183 A CA 2.499 54.455 52.037 -0.135 0.000 0.631 183 A CB -1.071 17.879 19.000 -0.082 0.000 0.814 183 A HN 1.149 nan 8.150 nan 0.000 0.446 184 S N -0.848 114.764 115.700 -0.147 0.000 2.442 184 S HA -0.065 4.403 4.470 -0.003 0.000 0.236 184 S C 1.278 175.770 174.600 -0.181 0.000 1.007 184 S CA 1.427 59.552 58.200 -0.125 0.000 0.965 184 S CB -0.358 62.806 63.200 -0.060 0.000 0.773 184 S HN 0.214 nan 8.310 nan 0.000 0.504 185 L N 1.512 122.560 121.223 -0.292 0.000 2.612 185 L HA 0.424 4.762 4.340 -0.003 0.000 0.230 185 L C 1.862 178.619 176.870 -0.188 0.000 1.140 185 L CA 0.665 55.342 54.840 -0.273 0.000 0.896 185 L CB -0.723 41.095 42.059 -0.401 0.000 1.065 185 L HN 0.593 nan 8.230 nan 0.000 0.447 186 G N -0.872 107.828 108.800 -0.166 0.000 2.159 186 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.256 186 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.256 186 G C 0.382 175.179 174.900 -0.172 0.000 0.977 186 G CA 0.104 45.118 45.100 -0.143 0.000 0.652 186 G HN 0.275 nan 8.290 nan 0.000 0.531 187 L N 0.164 121.270 121.223 -0.195 0.000 2.418 187 L HA 0.469 4.807 4.340 -0.003 0.000 0.265 187 L C 0.936 177.623 176.870 -0.305 0.000 1.143 187 L CA -0.413 54.293 54.840 -0.223 0.000 0.809 187 L CB 0.870 42.821 42.059 -0.180 0.000 1.124 187 L HN 0.009 nan 8.230 nan 0.000 0.456 188 K N 1.443 121.532 120.400 -0.519 0.000 2.130 188 K HA 0.532 4.850 4.320 -0.003 0.000 0.268 188 K C -1.009 175.303 176.600 -0.480 0.000 0.983 188 K CA -0.481 55.367 56.287 -0.732 0.000 0.893 188 K CB 2.177 33.698 32.500 -1.633 0.000 1.066 188 K HN 0.352 nan 8.250 nan 0.000 0.450 189 V N 2.721 122.514 119.914 -0.202 0.000 2.588 189 V HA 0.500 4.618 4.120 -0.003 0.000 0.304 189 V C -1.236 174.930 176.094 0.120 0.000 1.042 189 V CA -0.636 61.661 62.300 -0.005 0.000 0.877 189 V CB 1.685 33.497 31.823 -0.018 0.000 0.996 189 V HN 0.717 nan 8.190 nan 0.000 0.425 190 N N 3.441 122.241 118.700 0.168 0.000 2.592 190 N HA 0.962 5.700 4.740 -0.003 0.000 0.292 190 N C -0.622 174.957 175.510 0.116 0.000 1.260 190 N CA 0.032 53.175 53.050 0.155 0.000 0.910 190 N CB 2.075 40.649 38.487 0.146 0.000 1.257 190 N HN 1.209 nan 8.380 nan 0.000 0.569 191 A N -1.119 121.762 122.820 0.101 0.000 2.574 191 A HA 0.856 5.174 4.320 -0.003 0.000 0.297 191 A C -0.704 176.954 177.584 0.124 0.000 1.062 191 A CA -0.206 51.900 52.037 0.114 0.000 0.686 191 A CB 1.555 20.584 19.000 0.048 0.000 1.285 191 A HN 0.779 nan 8.150 nan 0.000 0.403 192 G N 0.225 109.151 108.800 0.209 0.000 2.489 192 G HA2 0.643 4.601 3.960 -0.003 0.000 0.291 192 G HA3 0.643 4.601 3.960 -0.003 0.000 0.291 192 G C -1.174 173.929 174.900 0.338 0.000 1.487 192 G CA 0.235 45.444 45.100 0.181 0.000 0.795 192 G HN 2.207 nan 8.290 nan 0.000 0.513 193 H N -0.995 118.154 119.070 0.131 0.000 6.118 193 H HA 0.095 4.649 4.556 -0.003 0.000 0.849 193 H C 0.974 176.360 175.328 0.097 0.000 1.894 193 H CA 1.483 57.622 56.048 0.152 0.000 1.373 193 H CB -0.838 29.148 29.762 0.374 0.000 4.437 193 H HN 2.622 nan 8.280 nan 0.000 0.672 194 G N 3.554 112.392 108.800 0.063 0.000 2.159 194 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.256 194 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.256 194 G C 0.567 175.526 174.900 0.097 0.000 0.977 194 G CA 0.263 45.445 45.100 0.136 0.000 0.652 194 G HN 0.540 nan 8.290 nan 0.000 0.531 195 L N 1.702 122.965 121.223 0.067 0.000 2.453 195 L HA 0.504 4.841 4.340 -0.003 0.000 0.272 195 L C 1.290 178.153 176.870 -0.012 0.000 1.182 195 L CA 0.702 55.573 54.840 0.051 0.000 0.858 195 L CB 0.666 42.735 42.059 0.016 0.000 1.120 195 L HN 0.479 nan 8.230 nan 0.000 0.474 196 T N -1.760 112.789 114.554 -0.008 0.000 2.858 196 T HA 0.333 4.681 4.350 -0.003 0.000 0.285 196 T C 0.823 175.437 174.700 -0.142 0.000 1.052 196 T CA -0.588 61.489 62.100 -0.038 0.000 1.009 196 T CB 0.701 69.635 68.868 0.110 0.000 1.241 196 T HN 0.340 nan 8.240 nan 0.000 0.542 197 Y N -0.259 120.022 120.300 -0.033 0.000 2.352 197 Y HA 0.039 4.586 4.550 -0.004 0.000 0.292 197 Y C 2.426 178.174 175.900 -0.253 0.000 1.136 197 Y CA 1.468 59.471 58.100 -0.161 0.000 1.227 197 Y CB -0.505 37.804 38.460 -0.253 0.000 0.991 197 Y HN 0.770 nan 8.280 nan 0.000 0.545 198 H N -1.427 117.729 119.070 0.144 0.000 2.592 198 H HA 0.080 4.634 4.556 -0.003 0.000 0.265 198 H C 1.356 176.725 175.328 0.068 0.000 0.955 198 H CA 0.839 56.942 56.048 0.092 0.000 1.175 198 H CB 0.058 29.863 29.762 0.071 0.000 1.433 198 H HN 0.497 nan 8.280 nan 0.000 0.537 199 N N -0.431 118.356 118.700 0.146 0.000 2.181 199 N HA -0.026 4.712 4.740 -0.003 0.000 0.207 199 N C 1.246 176.892 175.510 0.227 0.000 1.182 199 N CA 0.221 53.372 53.050 0.168 0.000 0.893 199 N CB 0.269 38.789 38.487 0.054 0.000 1.032 199 N HN 0.069 nan 8.380 nan 0.000 0.513 200 V N 1.974 121.950 119.914 0.104 0.000 2.427 200 V HA -0.164 3.954 4.120 -0.003 0.000 0.248 200 V C 2.185 178.300 176.094 0.036 0.000 1.051 200 V CA 1.759 64.090 62.300 0.052 0.000 1.048 200 V CB -0.449 31.343 31.823 -0.051 0.000 0.666 200 V HN 0.221 nan 8.190 nan 0.000 0.456 201 K N 0.195 120.619 120.400 0.039 0.000 2.063 201 K HA -0.154 4.164 4.320 -0.003 0.000 0.208 201 K C 2.240 178.852 176.600 0.020 0.000 1.048 201 K CA 1.547 57.848 56.287 0.024 0.000 0.928 201 K CB -0.467 32.051 32.500 0.031 0.000 0.713 201 K HN 0.574 nan 8.250 nan 0.000 0.442 202 A N 1.369 124.218 122.820 0.049 0.000 1.972 202 A HA -0.139 4.179 4.320 -0.003 0.000 0.219 202 A C 2.018 179.558 177.584 -0.073 0.000 1.169 202 A CA 1.148 53.193 52.037 0.014 0.000 0.635 202 A CB -0.348 18.698 19.000 0.076 0.000 0.810 202 A HN 0.101 nan 8.150 nan 0.000 0.446 203 I N -0.238 120.270 120.570 -0.103 0.000 2.286 203 I HA -0.152 4.016 4.170 -0.003 0.000 0.245 203 I C 2.852 178.921 176.117 -0.080 0.000 1.104 203 I CA 1.365 62.569 61.300 -0.159 0.000 1.397 203 I CB -1.560 36.346 38.000 -0.156 0.000 1.072 203 I HN 0.345 nan 8.210 nan 0.000 0.417 204 A N 0.773 123.565 122.820 -0.046 0.000 2.067 204 A HA -0.001 4.317 4.320 -0.003 0.000 0.219 204 A C 2.462 180.029 177.584 -0.029 0.000 1.158 204 A CA 1.443 53.459 52.037 -0.034 0.000 0.661 204 A CB -0.533 18.451 19.000 -0.028 0.000 0.801 204 A HN 0.394 nan 8.150 nan 0.000 0.452 205 A N -0.158 122.645 122.820 -0.028 0.000 2.067 205 A HA 0.161 4.479 4.320 -0.003 0.000 0.219 205 A C 0.992 178.562 177.584 -0.024 0.000 1.158 205 A CA 0.197 52.222 52.037 -0.020 0.000 0.661 205 A CB -0.520 18.473 19.000 -0.013 0.000 0.801 205 A HN 0.476 nan 8.150 nan 0.000 0.452 206 I N 1.005 121.554 120.570 -0.035 0.000 2.664 206 I HA 0.003 4.171 4.170 -0.003 0.000 0.284 206 I C -1.429 174.676 176.117 -0.019 0.000 1.154 206 I CA -1.241 60.039 61.300 -0.032 0.000 1.402 206 I CB 0.853 38.825 38.000 -0.046 0.000 1.395 206 I HN 0.108 nan 8.210 nan 0.000 0.545 207 P HA -0.187 nan 4.420 nan 0.000 0.216 207 P C 1.031 178.330 177.300 -0.002 0.000 1.153 207 P CA 1.294 64.390 63.100 -0.007 0.000 0.858 207 P CB 0.209 31.906 31.700 -0.005 0.000 0.789 208 E N -1.501 118.697 120.200 -0.004 0.000 2.265 208 E HA -0.067 4.281 4.350 -0.003 0.000 0.196 208 E C 0.611 177.221 176.600 0.017 0.000 0.996 208 E CA 0.564 56.963 56.400 -0.002 0.000 0.832 208 E CB -0.711 28.982 29.700 -0.012 0.000 0.756 208 E HN 0.188 nan 8.360 nan 0.000 0.491 209 M N 0.796 120.406 119.600 0.017 0.000 2.284 209 M HA -0.060 4.418 4.480 -0.003 0.000 0.351 209 M C 1.264 177.608 176.300 0.073 0.000 1.443 209 M CA 0.902 56.225 55.300 0.038 0.000 1.031 209 M CB 0.189 32.794 32.600 0.008 0.000 1.893 209 M HN 0.185 nan 8.290 nan 0.000 0.456 210 H N 2.089 121.171 119.070 0.021 0.000 2.379 210 H HA 0.272 4.826 4.556 -0.004 0.000 0.308 210 H C -0.291 175.068 175.328 0.052 0.000 1.047 210 H CA 0.761 56.840 56.048 0.051 0.000 1.371 210 H CB 1.016 30.840 29.762 0.103 0.000 1.449 210 H HN 0.752 nan 8.280 nan 0.000 0.564 211 E N 0.541 120.809 120.200 0.113 0.000 2.343 211 E HA 0.365 4.713 4.350 -0.003 0.000 0.278 211 E C -1.531 175.078 176.600 0.015 0.000 0.910 211 E CA -0.572 55.831 56.400 0.005 0.000 0.757 211 E CB 2.154 31.867 29.700 0.022 0.000 1.218 211 E HN 0.205 nan 8.360 nan 0.000 0.435 212 L N 3.174 124.384 121.223 -0.022 0.000 2.309 212 L HA 0.521 4.859 4.340 -0.003 0.000 0.282 212 L C -0.213 176.633 176.870 -0.040 0.000 1.036 212 L CA -1.038 53.791 54.840 -0.019 0.000 0.806 212 L CB 1.421 43.462 42.059 -0.030 0.000 1.220 212 L HN 0.440 nan 8.230 nan 0.000 0.429 213 N N 4.181 122.859 118.700 -0.037 0.000 2.446 213 N HA 0.597 5.335 4.740 -0.003 0.000 0.265 213 N C -1.023 174.441 175.510 -0.076 0.000 0.975 213 N CA -0.225 52.784 53.050 -0.069 0.000 0.928 213 N CB 2.202 40.635 38.487 -0.090 0.000 1.160 213 N HN 0.446 nan 8.380 nan 0.000 0.495 214 I N 0.121 120.636 120.570 -0.092 0.000 2.582 214 I HA 0.479 4.647 4.170 -0.003 0.000 0.292 214 I C 0.973 177.021 176.117 -0.115 0.000 1.066 214 I CA -0.656 60.582 61.300 -0.103 0.000 1.053 214 I CB 2.416 40.349 38.000 -0.110 0.000 1.241 214 I HN 0.508 nan 8.210 nan 0.000 0.421 215 G N 1.632 110.356 108.800 -0.126 0.000 2.467 215 G HA2 -0.027 3.931 3.960 -0.003 0.000 0.178 215 G HA3 -0.027 3.931 3.960 -0.003 0.000 0.178 215 G C 1.072 175.932 174.900 -0.066 0.000 1.461 215 G CA 0.268 45.284 45.100 -0.140 0.000 0.675 215 G HN 0.632 nan 8.290 nan 0.000 0.659 216 H N 1.348 120.319 119.070 -0.164 0.000 2.292 216 H HA -0.131 4.423 4.556 -0.003 0.000 0.292 216 H C 2.675 178.047 175.328 0.073 0.000 1.100 216 H CA 3.048 59.120 56.048 0.039 0.000 1.238 216 H CB -0.268 29.554 29.762 0.100 0.000 1.355 216 H HN 0.345 nan 8.280 nan 0.000 0.484 217 A N 0.230 123.068 122.820 0.031 0.000 1.933 217 A HA -0.123 4.195 4.320 -0.003 0.000 0.218 217 A C 2.679 180.326 177.584 0.104 0.000 1.175 217 A CA 1.696 53.753 52.037 0.033 0.000 0.628 217 A CB -0.754 18.267 19.000 0.035 0.000 0.814 217 A HN 0.538 nan 8.150 nan 0.000 0.444 218 I N -0.079 120.517 120.570 0.044 0.000 2.252 218 I HA -0.204 3.964 4.170 -0.003 0.000 0.245 218 I C 2.026 178.184 176.117 0.068 0.000 1.102 218 I CA 0.832 62.193 61.300 0.102 0.000 1.385 218 I CB -0.271 37.742 38.000 0.021 0.000 1.064 218 I HN 0.231 nan 8.210 nan 0.000 0.414 219 I N 0.982 121.559 120.570 0.012 0.000 2.315 219 I HA -0.144 4.024 4.170 -0.003 0.000 0.248 219 I C 2.686 178.787 176.117 -0.027 0.000 1.117 219 I CA 1.523 62.828 61.300 0.009 0.000 1.404 219 I CB -2.099 35.929 38.000 0.047 0.000 1.071 219 I HN 0.210 nan 8.210 nan 0.000 0.419 220 G N 0.749 109.489 108.800 -0.100 0.000 2.422 220 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.218 220 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.218 220 G C 1.884 176.760 174.900 -0.040 0.000 1.140 220 G CA 0.769 45.796 45.100 -0.121 0.000 0.775 220 G HN 0.270 nan 8.290 nan 0.000 0.545 221 R N 0.984 121.487 120.500 0.004 0.000 2.100 221 R HA 0.302 4.640 4.340 -0.003 0.000 0.220 221 R C 2.658 178.939 176.300 -0.033 0.000 1.091 221 R CA 1.555 57.630 56.100 -0.041 0.000 0.986 221 R CB -0.853 29.396 30.300 -0.084 0.000 0.888 221 R HN 0.157 nan 8.270 nan 0.000 0.444 222 A N 0.740 123.561 122.820 0.002 0.000 1.908 222 A HA -0.138 4.180 4.320 -0.003 0.000 0.218 222 A C 2.243 179.827 177.584 -0.001 0.000 1.181 222 A CA 1.953 53.994 52.037 0.006 0.000 0.627 222 A CB -1.118 17.896 19.000 0.023 0.000 0.818 222 A HN 0.343 nan 8.150 nan 0.000 0.445 223 V N -2.980 116.933 119.914 -0.002 0.000 2.568 223 V HA -0.254 3.864 4.120 -0.003 0.000 0.253 223 V C 2.140 178.230 176.094 -0.007 0.000 1.072 223 V CA 2.122 64.423 62.300 0.001 0.000 1.084 223 V CB -0.861 30.963 31.823 0.003 0.000 0.676 223 V HN 0.426 nan 8.190 nan 0.000 0.469 224 M N 0.405 119.994 119.600 -0.019 0.000 2.171 224 M HA 0.032 4.510 4.480 -0.003 0.000 0.260 224 M C 2.332 178.616 176.300 -0.026 0.000 1.087 224 M CA 2.179 57.465 55.300 -0.024 0.000 1.154 224 M CB -1.515 31.063 32.600 -0.037 0.000 1.331 224 M HN 0.414 nan 8.290 nan 0.000 0.431 225 T N -0.169 114.364 114.554 -0.036 0.000 3.057 225 T HA 0.332 4.680 4.350 -0.003 0.000 0.254 225 T C 0.497 175.185 174.700 -0.020 0.000 1.094 225 T CA 0.964 63.042 62.100 -0.037 0.000 1.088 225 T CB 0.053 68.881 68.868 -0.066 0.000 0.934 225 T HN 0.689 nan 8.240 nan 0.000 0.497 226 G N 0.469 109.263 108.800 -0.009 0.000 2.784 226 G HA2 -0.120 3.838 3.960 -0.003 0.000 0.686 226 G HA3 -0.120 3.838 3.960 -0.003 0.000 0.686 226 G C 0.325 175.232 174.900 0.011 0.000 1.156 226 G CA -0.384 44.718 45.100 0.003 0.000 0.757 226 G HN 0.208 nan 8.290 nan 0.000 0.642 227 L N 1.274 122.510 121.223 0.022 0.000 1.989 227 L HA -0.097 4.241 4.340 -0.003 0.000 0.211 227 L C 3.087 179.977 176.870 0.033 0.000 1.071 227 L CA 2.726 57.585 54.840 0.031 0.000 0.749 227 L CB -0.349 41.732 42.059 0.036 0.000 0.890 227 L HN 0.922 nan 8.230 nan 0.000 0.431 228 K N -0.024 120.393 120.400 0.029 0.000 2.032 228 K HA -0.288 4.030 4.320 -0.003 0.000 0.218 228 K C 1.628 178.244 176.600 0.028 0.000 1.054 228 K CA 2.465 58.769 56.287 0.028 0.000 0.941 228 K CB -0.180 32.334 32.500 0.023 0.000 0.720 228 K HN 0.320 nan 8.250 nan 0.000 0.449 229 D N 0.023 120.434 120.400 0.018 0.000 2.144 229 D HA -0.117 4.521 4.640 -0.003 0.000 0.199 229 D C 1.825 178.144 176.300 0.032 0.000 0.984 229 D CA 1.304 55.312 54.000 0.014 0.000 0.834 229 D CB -0.321 40.475 40.800 -0.007 0.000 0.955 229 D HN 0.428 nan 8.370 nan 0.000 0.465 230 A N 0.598 123.441 122.820 0.039 0.000 1.883 230 A HA -0.167 4.151 4.320 -0.003 0.000 0.217 230 A C 2.529 180.218 177.584 0.175 0.000 1.186 230 A CA 1.436 53.535 52.037 0.103 0.000 0.624 230 A CB -0.766 18.290 19.000 0.093 0.000 0.822 230 A HN 0.163 nan 8.150 nan 0.000 0.444 231 V N -0.394 119.577 119.914 0.095 0.000 2.323 231 V HA -0.174 3.944 4.120 -0.003 0.000 0.244 231 V C 3.056 179.185 176.094 0.059 0.000 1.041 231 V CA 1.780 64.119 62.300 0.065 0.000 1.025 231 V CB -1.169 30.675 31.823 0.035 0.000 0.656 231 V HN 0.618 nan 8.190 nan 0.000 0.451 232 A N -0.600 122.252 122.820 0.053 0.000 1.940 232 A HA -0.220 4.098 4.320 -0.003 0.000 0.219 232 A C 2.218 179.836 177.584 0.057 0.000 1.176 232 A CA 1.727 53.789 52.037 0.041 0.000 0.631 232 A CB -0.404 18.614 19.000 0.030 0.000 0.814 232 A HN 0.507 nan 8.150 nan 0.000 0.446 233 E N -1.050 119.208 120.200 0.097 0.000 2.047 233 E HA -0.188 4.160 4.350 -0.003 0.000 0.191 233 E C 1.960 178.665 176.600 0.175 0.000 0.987 233 E CA 1.549 58.032 56.400 0.138 0.000 0.799 233 E CB -0.407 29.386 29.700 0.155 0.000 0.752 233 E HN 0.594 nan 8.360 nan 0.000 0.449 234 M N 1.331 121.043 119.600 0.185 0.000 2.086 234 M HA -0.166 4.312 4.480 -0.003 0.000 0.261 234 M C 2.002 178.284 176.300 -0.029 0.000 1.067 234 M CA 1.666 56.944 55.300 -0.037 0.000 1.116 234 M CB -0.242 32.247 32.600 -0.186 0.000 1.348 234 M HN -0.174 nan 8.290 nan 0.000 0.407 235 K N -0.145 120.253 120.400 -0.004 0.000 2.097 235 K HA -0.142 4.176 4.320 -0.003 0.000 0.206 235 K C 2.202 178.800 176.600 -0.003 0.000 1.049 235 K CA 1.657 57.937 56.287 -0.012 0.000 0.933 235 K CB -0.419 32.078 32.500 -0.005 0.000 0.717 235 K HN 0.444 nan 8.250 nan 0.000 0.442 236 R N 0.019 120.528 120.500 0.014 0.000 2.073 236 R HA -0.064 4.274 4.340 -0.003 0.000 0.234 236 R C 2.156 178.462 176.300 0.010 0.000 1.134 236 R CA 1.622 57.731 56.100 0.014 0.000 0.952 236 R CB -0.327 29.987 30.300 0.024 0.000 0.850 236 R HN 0.217 nan 8.270 nan 0.000 0.433 237 L N 0.147 121.378 121.223 0.014 0.000 2.083 237 L HA -0.193 4.145 4.340 -0.003 0.000 0.209 237 L C 2.644 179.508 176.870 -0.009 0.000 1.083 237 L CA 1.349 56.193 54.840 0.006 0.000 0.752 237 L CB -0.329 41.735 42.059 0.008 0.000 0.899 237 L HN 0.309 nan 8.230 nan 0.000 0.433 238 M N -0.490 119.097 119.600 -0.022 0.000 2.067 238 M HA -0.219 4.259 4.480 -0.003 0.000 0.260 238 M C 2.251 178.540 176.300 -0.018 0.000 1.069 238 M CA 1.813 57.097 55.300 -0.027 0.000 1.117 238 M CB -0.360 32.216 32.600 -0.039 0.000 1.334 238 M HN 0.197 nan 8.290 nan 0.000 0.407 239 L N -0.610 120.604 121.223 -0.015 0.000 2.141 239 L HA -0.174 4.164 4.340 -0.003 0.000 0.209 239 L C 2.177 179.044 176.870 -0.006 0.000 1.094 239 L CA 1.171 56.005 54.840 -0.011 0.000 0.763 239 L CB -0.822 41.232 42.059 -0.009 0.000 0.908 239 L HN 0.385 nan 8.230 nan 0.000 0.437 240 E N 0.525 120.724 120.200 -0.002 0.000 2.077 240 E HA -0.209 4.139 4.350 -0.003 0.000 0.193 240 E C 2.335 178.936 176.600 0.002 0.000 0.989 240 E CA 1.207 57.609 56.400 0.002 0.000 0.800 240 E CB -0.102 29.602 29.700 0.007 0.000 0.746 240 E HN 0.483 nan 8.360 nan 0.000 0.452 241 A N 1.091 123.911 122.820 0.000 0.000 1.972 241 A HA -0.158 4.160 4.320 -0.003 0.000 0.219 241 A C 1.971 179.553 177.584 -0.003 0.000 1.169 241 A CA 1.093 53.131 52.037 0.001 0.000 0.635 241 A CB -0.206 18.793 19.000 -0.002 0.000 0.810 241 A HN 0.033 nan 8.150 nan 0.000 0.446 242 R N -0.384 120.112 120.500 -0.006 0.000 2.240 242 R HA 0.060 4.398 4.340 -0.003 0.000 0.203 242 R C 1.163 177.460 176.300 -0.004 0.000 1.011 242 R CA 0.692 56.787 56.100 -0.007 0.000 1.007 242 R CB -0.387 29.906 30.300 -0.012 0.000 0.911 242 R HN 0.467 nan 8.270 nan 0.000 0.468 243 G N 0.000 108.799 108.800 -0.002 0.000 5.446 243 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 243 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 243 G CA 0.000 45.100 45.100 0.000 0.000 0.502 243 G HN 0.000 nan 8.290 nan 0.000 0.925