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 1ho1_1_D 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 0.000 177.586 177.584 0.003 0.000 1.274 2 A CA 0.000 52.051 52.037 0.023 0.000 0.836 2 A CB 0.000 19.023 19.000 0.039 0.000 0.831 3 E N 1.883 122.079 120.200 -0.006 0.000 2.238 3 E HA 0.206 4.556 4.350 -0.001 0.000 0.264 3 E C -0.699 175.860 176.600 -0.068 0.000 1.136 3 E CA 0.019 56.403 56.400 -0.028 0.000 0.929 3 E CB 0.172 29.858 29.700 -0.023 0.000 1.010 3 E HN 0.467 nan 8.360 nan 0.000 0.440 4 L N 6.157 127.344 121.223 -0.061 0.000 2.418 4 L HA 0.101 4.441 4.340 -0.001 0.000 0.274 4 L C -0.148 176.660 176.870 -0.104 0.000 1.135 4 L CA -0.027 54.761 54.840 -0.086 0.000 0.870 4 L CB 0.219 42.247 42.059 -0.051 0.000 1.154 4 L HN 0.404 nan 8.230 nan 0.000 0.462 5 L N 5.134 126.259 121.223 -0.164 0.000 2.399 5 L HA 0.415 4.755 4.340 -0.001 0.000 0.265 5 L C -0.447 176.361 176.870 -0.103 0.000 1.089 5 L CA -0.743 54.012 54.840 -0.142 0.000 0.802 5 L CB 1.581 43.517 42.059 -0.205 0.000 1.180 5 L HN 0.472 nan 8.230 nan 0.000 0.454 6 L N 0.990 122.165 121.223 -0.080 0.000 2.349 6 L HA 0.735 5.074 4.340 -0.001 0.000 0.278 6 L C -0.204 176.627 176.870 -0.065 0.000 0.996 6 L CA 0.078 54.878 54.840 -0.067 0.000 0.825 6 L CB 1.573 43.600 42.059 -0.053 0.000 1.243 6 L HN 0.513 nan 8.230 nan 0.000 0.412 7 G N 4.567 113.325 108.800 -0.071 0.000 2.368 7 G HA2 0.586 4.545 3.960 -0.001 0.000 0.320 7 G HA3 0.586 4.545 3.960 -0.001 0.000 0.320 7 G C -1.403 173.460 174.900 -0.060 0.000 1.158 7 G CA -0.460 44.600 45.100 -0.068 0.000 0.912 7 G HN 0.486 nan 8.290 nan 0.000 0.456 8 V N 3.373 123.255 119.914 -0.053 0.000 2.398 8 V HA 0.287 4.407 4.120 -0.001 0.000 0.286 8 V C -0.082 175.976 176.094 -0.060 0.000 1.026 8 V CA -1.263 61.004 62.300 -0.056 0.000 0.868 8 V CB 1.522 33.320 31.823 -0.042 0.000 0.982 8 V HN 0.750 nan 8.190 nan 0.000 0.443 9 N N 5.032 123.685 118.700 -0.079 0.000 2.414 9 N HA 0.257 4.996 4.740 -0.001 0.000 0.256 9 N C 0.498 175.944 175.510 -0.107 0.000 1.029 9 N CA -0.412 52.584 53.050 -0.090 0.000 0.948 9 N CB 1.367 39.789 38.487 -0.108 0.000 1.102 9 N HN 0.776 nan 8.380 nan 0.000 0.496 10 I N -0.223 120.297 120.570 -0.082 0.000 3.861 10 I HA 0.200 4.370 4.170 -0.001 0.000 0.329 10 I C 0.371 176.437 176.117 -0.085 0.000 1.321 10 I CA -0.347 60.914 61.300 -0.066 0.000 1.126 10 I CB 0.119 38.097 38.000 -0.036 0.000 1.018 10 I HN 0.127 nan 8.210 nan 0.000 0.407 11 D N 2.121 122.423 120.400 -0.164 0.000 2.126 11 D HA -0.244 4.396 4.640 -0.001 0.000 0.190 11 D C 1.776 177.999 176.300 -0.130 0.000 1.001 11 D CA 1.904 55.708 54.000 -0.327 0.000 0.841 11 D CB -0.372 40.086 40.800 -0.570 0.000 0.949 11 D HN 0.495 nan 8.370 nan 0.000 0.446 12 H N -0.173 118.799 119.070 -0.163 0.000 2.543 12 H HA -0.025 4.531 4.556 -0.001 0.000 0.286 12 H C 1.932 177.245 175.328 -0.025 0.000 1.037 12 H CA 0.146 56.161 56.048 -0.055 0.000 1.250 12 H CB -0.094 29.683 29.762 0.025 0.000 1.373 12 H HN 0.208 nan 8.280 nan 0.000 0.580 13 I N -0.085 120.534 120.570 0.082 0.000 2.233 13 I HA -0.123 4.047 4.170 -0.001 0.000 0.243 13 I C 2.470 178.613 176.117 0.044 0.000 1.093 13 I CA 1.099 62.434 61.300 0.057 0.000 1.380 13 I CB -1.255 36.769 38.000 0.038 0.000 1.067 13 I HN 0.188 nan 8.210 nan 0.000 0.413 14 A N 0.315 123.153 122.820 0.031 0.000 1.969 14 A HA -0.160 4.160 4.320 -0.001 0.000 0.218 14 A C 2.403 180.024 177.584 0.062 0.000 1.169 14 A CA 2.066 54.130 52.037 0.045 0.000 0.635 14 A CB -0.958 18.083 19.000 0.068 0.000 0.810 14 A HN 0.389 nan 8.150 nan 0.000 0.445 15 T N 0.162 114.755 114.554 0.064 0.000 2.652 15 T HA -0.159 4.191 4.350 -0.001 0.000 0.267 15 T C 1.811 176.516 174.700 0.008 0.000 1.039 15 T CA 1.647 63.772 62.100 0.042 0.000 1.153 15 T CB -0.376 68.463 68.868 -0.049 0.000 0.863 15 T HN 0.267 nan 8.240 nan 0.000 0.428 16 L N 1.208 122.438 121.223 0.013 0.000 2.042 16 L HA -0.039 4.301 4.340 -0.001 0.000 0.210 16 L C 2.556 179.420 176.870 -0.009 0.000 1.076 16 L CA 1.733 56.579 54.840 0.011 0.000 0.749 16 L CB -0.605 41.475 42.059 0.035 0.000 0.893 16 L HN 0.140 nan 8.230 nan 0.000 0.432 17 R N -0.670 119.822 120.500 -0.015 0.000 2.070 17 R HA -0.189 4.150 4.340 -0.001 0.000 0.232 17 R C 1.977 178.230 176.300 -0.078 0.000 1.138 17 R CA 1.880 57.938 56.100 -0.069 0.000 0.936 17 R CB -0.322 29.948 30.300 -0.051 0.000 0.839 17 R HN 0.381 nan 8.270 nan 0.000 0.429 18 N N 0.760 119.438 118.700 -0.037 0.000 2.348 18 N HA -0.147 4.592 4.740 -0.001 0.000 0.185 18 N C 1.307 176.793 175.510 -0.039 0.000 1.019 18 N CA 1.275 54.304 53.050 -0.034 0.000 0.880 18 N CB -0.346 38.136 38.487 -0.007 0.000 0.965 18 N HN 0.374 nan 8.380 nan 0.000 0.437 19 A N -0.384 122.415 122.820 -0.036 0.000 2.225 19 A HA -0.001 4.318 4.320 -0.001 0.000 0.215 19 A C 2.086 179.646 177.584 -0.040 0.000 1.164 19 A CA 1.194 53.213 52.037 -0.031 0.000 0.710 19 A CB -0.094 18.894 19.000 -0.021 0.000 0.780 19 A HN 0.138 nan 8.150 nan 0.000 0.473 20 R N -3.198 117.262 120.500 -0.065 0.000 2.551 20 R HA 0.256 4.595 4.340 -0.001 0.000 0.316 20 R C 1.023 177.269 176.300 -0.090 0.000 0.934 20 R CA 1.044 57.099 56.100 -0.074 0.000 1.117 20 R CB 0.158 30.404 30.300 -0.091 0.000 1.626 20 R HN 0.726 nan 8.270 nan 0.000 0.513 21 G N 0.699 109.441 108.800 -0.096 0.000 2.162 21 G HA2 -0.349 3.611 3.960 -0.001 0.000 0.260 21 G HA3 -0.349 3.611 3.960 -0.001 0.000 0.260 21 G C 0.346 175.174 174.900 -0.120 0.000 0.976 21 G CA 0.865 45.914 45.100 -0.086 0.000 0.655 21 G HN 0.562 nan 8.290 nan 0.000 0.533 22 T N -2.939 111.484 114.554 -0.219 0.000 2.814 22 T HA 0.735 5.085 4.350 -0.001 0.000 0.284 22 T C 1.565 176.099 174.700 -0.276 0.000 0.998 22 T CA 0.460 62.371 62.100 -0.315 0.000 0.935 22 T CB 1.645 70.056 68.868 -0.761 0.000 1.167 22 T HN 1.257 nan 8.240 nan 0.000 0.545 23 A N -0.480 122.203 122.820 -0.230 0.000 2.220 23 A HA 0.367 4.686 4.320 -0.001 0.000 0.211 23 A C 0.340 177.906 177.584 -0.030 0.000 1.176 23 A CA -0.249 51.746 52.037 -0.071 0.000 0.834 23 A CB -0.630 18.393 19.000 0.038 0.000 0.868 23 A HN 0.834 nan 8.150 nan 0.000 0.488 24 Y N -1.273 119.040 120.300 0.021 0.000 2.487 24 Y HA 0.765 5.314 4.550 -0.001 0.000 0.337 24 Y C -3.003 172.910 175.900 0.022 0.000 1.076 24 Y CA -4.193 53.920 58.100 0.022 0.000 1.115 24 Y CB 0.616 39.087 38.460 0.020 0.000 1.235 24 Y HN -0.113 nan 8.280 nan 0.000 0.468 25 P HA 0.068 nan 4.420 nan 0.000 0.277 25 P C -1.033 176.334 177.300 0.112 0.000 1.240 25 P CA -0.101 63.115 63.100 0.193 0.000 0.798 25 P CB 1.427 33.212 31.700 0.141 0.000 0.979 26 D N 2.231 122.700 120.400 0.115 0.000 2.274 26 D HA 0.204 4.843 4.640 -0.001 0.000 0.239 26 D C -1.645 174.697 176.300 0.071 0.000 1.104 26 D CA -2.330 51.721 54.000 0.085 0.000 0.840 26 D CB 1.196 42.054 40.800 0.097 0.000 1.100 26 D HN 0.045 nan 8.370 nan 0.000 0.477 27 P HA -0.145 nan 4.420 nan 0.000 0.217 27 P C 1.553 178.867 177.300 0.023 0.000 1.148 27 P CA 0.543 63.660 63.100 0.029 0.000 0.828 27 P CB 0.453 32.163 31.700 0.016 0.000 0.783 28 V N -0.205 119.731 119.914 0.037 0.000 2.407 28 V HA -0.276 3.843 4.120 -0.001 0.000 0.248 28 V C 2.648 178.810 176.094 0.114 0.000 1.055 28 V CA 1.935 64.252 62.300 0.029 0.000 1.049 28 V CB -1.146 30.719 31.823 0.071 0.000 0.662 28 V HN 0.227 nan 8.190 nan 0.000 0.455 29 Q N -0.102 119.796 119.800 0.162 0.000 2.079 29 Q HA -0.171 4.168 4.340 -0.001 0.000 0.200 29 Q C 2.299 178.400 176.000 0.169 0.000 0.974 29 Q CA 1.731 57.666 55.803 0.220 0.000 0.840 29 Q CB -0.266 28.558 28.738 0.143 0.000 0.898 29 Q HN 0.610 nan 8.270 nan 0.000 0.430 30 A N 0.930 123.807 122.820 0.095 0.000 1.908 30 A HA -0.175 4.145 4.320 -0.001 0.000 0.218 30 A C 2.281 179.891 177.584 0.044 0.000 1.181 30 A CA 1.820 53.895 52.037 0.063 0.000 0.627 30 A CB -0.991 18.032 19.000 0.038 0.000 0.818 30 A HN 0.570 nan 8.150 nan 0.000 0.445 31 A N -1.263 121.556 122.820 -0.002 0.000 1.902 31 A HA -0.010 4.310 4.320 -0.001 0.000 0.217 31 A C 2.013 179.561 177.584 -0.060 0.000 1.181 31 A CA 1.428 53.420 52.037 -0.076 0.000 0.623 31 A CB -0.742 18.152 19.000 -0.177 0.000 0.818 31 A HN 0.501 nan 8.150 nan 0.000 0.443 32 F N -0.198 119.758 119.950 0.010 0.000 2.102 32 F HA -0.133 4.393 4.527 -0.001 0.000 0.298 32 F C 2.189 177.993 175.800 0.006 0.000 1.105 32 F CA 1.391 59.395 58.000 0.008 0.000 1.239 32 F CB -0.301 38.705 39.000 0.008 0.000 0.991 32 F HN 0.117 nan 8.300 nan 0.000 0.474 33 I N -0.108 120.584 120.570 0.204 0.000 2.127 33 I HA -0.365 3.804 4.170 -0.001 0.000 0.241 33 I C 2.655 178.817 176.117 0.076 0.000 1.075 33 I CA 1.377 62.744 61.300 0.113 0.000 1.334 33 I CB -0.709 37.340 38.000 0.082 0.000 1.040 33 I HN 0.119 nan 8.210 nan 0.000 0.405 34 A N 0.174 123.027 122.820 0.056 0.000 1.902 34 A HA -0.237 4.083 4.320 -0.001 0.000 0.217 34 A C 2.186 179.785 177.584 0.025 0.000 1.181 34 A CA 1.749 53.803 52.037 0.029 0.000 0.623 34 A CB -0.655 18.350 19.000 0.008 0.000 0.818 34 A HN 0.474 nan 8.150 nan 0.000 0.443 35 E N -0.597 119.620 120.200 0.028 0.000 2.265 35 E HA -0.178 4.172 4.350 -0.001 0.000 0.196 35 E C 1.561 178.186 176.600 0.042 0.000 0.996 35 E CA 1.056 57.471 56.400 0.024 0.000 0.832 35 E CB -0.089 29.621 29.700 0.016 0.000 0.756 35 E HN 0.741 nan 8.360 nan 0.000 0.491 36 Q N -1.017 118.819 119.800 0.060 0.000 2.247 36 Q HA 0.218 4.557 4.340 -0.001 0.000 0.204 36 Q C 0.781 176.802 176.000 0.035 0.000 0.872 36 Q CA 0.013 55.848 55.803 0.052 0.000 0.951 36 Q CB 1.147 29.926 28.738 0.068 0.000 1.099 36 Q HN 0.095 nan 8.270 nan 0.000 0.501 37 A N -0.704 122.134 122.820 0.031 0.000 2.571 37 A HA 0.569 4.889 4.320 -0.001 0.000 0.274 37 A C 1.063 178.658 177.584 0.018 0.000 1.196 37 A CA 0.381 52.432 52.037 0.024 0.000 0.957 37 A CB 0.512 19.529 19.000 0.028 0.000 1.150 37 A HN 0.301 nan 8.150 nan 0.000 0.539 38 G N -1.624 107.184 108.800 0.013 0.000 2.318 38 G HA2 0.242 4.202 3.960 -0.001 0.000 0.172 38 G HA3 0.242 4.202 3.960 -0.001 0.000 0.172 38 G C 0.426 175.322 174.900 -0.006 0.000 1.002 38 G CA -0.048 45.054 45.100 0.004 0.000 0.697 38 G HN 1.473 nan 8.290 nan 0.000 0.483 39 A N 0.565 123.382 122.820 -0.005 0.000 2.401 39 A HA 0.588 4.908 4.320 -0.001 0.000 0.259 39 A C 0.830 178.403 177.584 -0.018 0.000 1.103 39 A CA 0.617 52.644 52.037 -0.017 0.000 0.789 39 A CB 0.356 19.347 19.000 -0.016 0.000 1.035 39 A HN 0.161 nan 8.150 nan 0.000 0.491 40 D N 1.225 121.608 120.400 -0.028 0.000 2.389 40 D HA 0.238 4.878 4.640 -0.001 0.000 0.206 40 D C 0.707 176.996 176.300 -0.019 0.000 1.055 40 D CA 1.234 55.219 54.000 -0.026 0.000 0.856 40 D CB 0.800 41.577 40.800 -0.038 0.000 0.957 40 D HN 0.717 nan 8.370 nan 0.000 0.509 41 G N 0.299 109.085 108.800 -0.024 0.000 2.646 41 G HA2 0.472 4.432 3.960 -0.001 0.000 0.291 41 G HA3 0.472 4.432 3.960 -0.001 0.000 0.291 41 G C -1.627 173.259 174.900 -0.023 0.000 1.445 41 G CA -0.477 44.617 45.100 -0.010 0.000 0.814 41 G HN -0.114 nan 8.290 nan 0.000 0.495 42 I N 0.961 121.521 120.570 -0.016 0.000 2.433 42 I HA 0.511 4.681 4.170 -0.001 0.000 0.292 42 I C -0.043 176.064 176.117 -0.016 0.000 1.001 42 I CA -0.550 60.733 61.300 -0.029 0.000 1.119 42 I CB 1.701 39.673 38.000 -0.046 0.000 1.289 42 I HN 0.341 nan 8.210 nan 0.000 0.438 43 T N 5.888 120.425 114.554 -0.028 0.000 2.823 43 T HA 0.690 5.039 4.350 -0.001 0.000 0.279 43 T C -0.309 174.383 174.700 -0.014 0.000 0.998 43 T CA -0.535 61.553 62.100 -0.020 0.000 0.994 43 T CB 1.952 70.797 68.868 -0.039 0.000 0.960 43 T HN 0.439 nan 8.240 nan 0.000 0.448 44 V N 0.825 120.748 119.914 0.015 0.000 2.760 44 V HA 0.528 4.647 4.120 -0.001 0.000 0.309 44 V C -0.839 175.330 176.094 0.124 0.000 1.077 44 V CA -1.014 61.313 62.300 0.045 0.000 0.910 44 V CB 1.777 33.624 31.823 0.039 0.000 1.008 44 V HN 1.054 nan 8.190 nan 0.000 0.424 45 H N 4.963 124.063 119.070 0.050 0.000 2.685 45 H HA 0.488 5.044 4.556 -0.001 0.000 0.286 45 H C -0.772 174.644 175.328 0.147 0.000 1.102 45 H CA -0.906 55.197 56.048 0.092 0.000 1.254 45 H CB 1.406 31.241 29.762 0.122 0.000 1.397 45 H HN 0.801 nan 8.280 nan 0.000 0.473 46 L N 7.163 128.554 121.223 0.279 0.000 2.385 46 L HA 0.213 4.553 4.340 -0.001 0.000 0.285 46 L C 0.075 176.972 176.870 0.045 0.000 1.125 46 L CA -0.091 54.819 54.840 0.116 0.000 0.890 46 L CB -0.269 41.844 42.059 0.090 0.000 1.251 46 L HN 0.712 nan 8.230 nan 0.000 0.445 47 R N 2.267 122.653 120.500 -0.189 0.000 2.539 47 R HA -0.007 4.333 4.340 -0.001 0.000 0.275 47 R C 1.042 177.267 176.300 -0.125 0.000 1.077 47 R CA -0.233 55.703 56.100 -0.273 0.000 1.097 47 R CB 0.994 30.994 30.300 -0.499 0.000 1.018 47 R HN 0.574 nan 8.270 nan 0.000 0.483 48 E N 1.482 121.635 120.200 -0.078 0.000 2.085 48 E HA -0.245 4.105 4.350 -0.001 0.000 0.194 48 E C 0.725 177.285 176.600 -0.067 0.000 0.994 48 E CA 1.943 58.314 56.400 -0.048 0.000 0.801 48 E CB 0.134 29.817 29.700 -0.028 0.000 0.743 48 E HN 0.651 nan 8.360 nan 0.000 0.453 49 D N -0.573 119.769 120.400 -0.098 0.000 2.349 49 D HA -0.085 4.554 4.640 -0.001 0.000 0.224 49 D C 0.088 176.320 176.300 -0.114 0.000 1.029 49 D CA 0.063 54.005 54.000 -0.096 0.000 0.879 49 D CB -0.093 40.646 40.800 -0.101 0.000 0.906 49 D HN -0.025 nan 8.370 nan 0.000 0.528 50 R N -0.032 120.385 120.500 -0.138 0.000 3.502 50 R HA -0.235 4.105 4.340 -0.001 0.000 0.266 50 R C 1.285 177.490 176.300 -0.158 0.000 1.077 50 R CA 0.752 56.774 56.100 -0.129 0.000 0.718 50 R CB -2.811 27.449 30.300 -0.065 0.000 1.120 50 R HN 0.421 nan 8.270 nan 0.000 0.457 51 R N 0.195 120.537 120.500 -0.264 0.000 2.103 51 R HA -0.248 4.091 4.340 -0.001 0.000 0.242 51 R C 1.251 177.457 176.300 -0.157 0.000 1.142 51 R CA 2.479 58.433 56.100 -0.244 0.000 0.960 51 R CB 0.054 30.153 30.300 -0.336 0.000 0.858 51 R HN 0.759 nan 8.270 nan 0.000 0.439 52 H N -1.838 117.198 119.070 -0.057 0.000 3.287 52 H HA 0.297 4.853 4.556 -0.001 0.000 0.151 52 H C 0.543 175.857 175.328 -0.024 0.000 1.116 52 H CA -0.688 55.341 56.048 -0.031 0.000 1.132 52 H CB -0.375 29.385 29.762 -0.003 0.000 1.219 52 H HN -0.134 nan 8.280 nan 0.000 0.361 53 I N 3.756 124.599 120.570 0.455 0.000 2.710 53 I HA 0.108 4.277 4.170 -0.001 0.000 0.286 53 I C 0.775 176.946 176.117 0.090 0.000 1.181 53 I CA 0.684 62.106 61.300 0.203 0.000 1.430 53 I CB 0.426 38.547 38.000 0.202 0.000 1.367 53 I HN 0.759 nan 8.210 nan 0.000 0.577 54 T N 1.309 115.893 114.554 0.051 0.000 2.927 54 T HA 0.332 4.681 4.350 -0.001 0.000 0.286 54 T C 0.816 175.528 174.700 0.021 0.000 1.040 54 T CA -0.790 61.323 62.100 0.022 0.000 1.010 54 T CB 1.943 70.818 68.868 0.012 0.000 1.177 54 T HN 0.507 nan 8.240 nan 0.000 0.546 55 D N 0.493 120.900 120.400 0.011 0.000 2.144 55 D HA -0.130 4.509 4.640 -0.001 0.000 0.199 55 D C 2.169 178.476 176.300 0.012 0.000 0.984 55 D CA 1.400 55.407 54.000 0.012 0.000 0.834 55 D CB -0.055 40.749 40.800 0.006 0.000 0.955 55 D HN 0.640 nan 8.370 nan 0.000 0.465 56 R N 1.709 122.216 120.500 0.012 0.000 2.081 56 R HA -0.112 4.228 4.340 -0.001 0.000 0.235 56 R C 1.528 177.837 176.300 0.015 0.000 1.131 56 R CA 1.390 57.497 56.100 0.013 0.000 0.960 56 R CB -0.907 29.401 30.300 0.013 0.000 0.856 56 R HN -0.043 nan 8.270 nan 0.000 0.436 57 D N 0.591 121.002 120.400 0.018 0.000 2.103 57 D HA -0.150 4.490 4.640 -0.001 0.000 0.190 57 D C 2.045 178.352 176.300 0.012 0.000 0.997 57 D CA 1.960 55.970 54.000 0.018 0.000 0.833 57 D CB -0.401 40.415 40.800 0.027 0.000 0.961 57 D HN 0.122 nan 8.370 nan 0.000 0.447 58 V N 0.836 120.761 119.914 0.017 0.000 2.287 58 V HA -0.246 3.874 4.120 -0.001 0.000 0.248 58 V C 2.601 178.699 176.094 0.007 0.000 1.053 58 V CA 1.896 64.204 62.300 0.014 0.000 1.027 58 V CB -0.470 31.366 31.823 0.022 0.000 0.646 58 V HN 0.172 nan 8.190 nan 0.000 0.447 59 R N -0.112 120.394 120.500 0.009 0.000 2.083 59 R HA -0.163 4.177 4.340 -0.001 0.000 0.237 59 R C 2.237 178.540 176.300 0.005 0.000 1.137 59 R CA 2.067 58.172 56.100 0.007 0.000 0.951 59 R CB -0.319 29.986 30.300 0.009 0.000 0.851 59 R HN 0.486 nan 8.270 nan 0.000 0.434 60 I N 0.499 121.073 120.570 0.006 0.000 2.233 60 I HA -0.250 3.919 4.170 -0.001 0.000 0.243 60 I C 2.109 178.218 176.117 -0.014 0.000 1.093 60 I CA 0.467 61.771 61.300 0.007 0.000 1.380 60 I CB -0.239 37.772 38.000 0.018 0.000 1.067 60 I HN 0.185 nan 8.210 nan 0.000 0.413 61 L N 0.853 122.060 121.223 -0.027 0.000 2.043 61 L HA -0.244 4.096 4.340 -0.001 0.000 0.212 61 L C 2.585 179.420 176.870 -0.058 0.000 1.075 61 L CA 1.772 56.574 54.840 -0.063 0.000 0.752 61 L CB -1.065 40.966 42.059 -0.048 0.000 0.891 61 L HN 0.164 nan 8.230 nan 0.000 0.432 62 R N -0.492 119.992 120.500 -0.027 0.000 2.159 62 R HA -0.167 4.172 4.340 -0.001 0.000 0.237 62 R C 2.091 178.380 176.300 -0.019 0.000 1.131 62 R CA 1.456 57.544 56.100 -0.018 0.000 0.982 62 R CB -0.134 30.163 30.300 -0.005 0.000 0.868 62 R HN 0.548 nan 8.270 nan 0.000 0.453 63 Q N -2.021 117.769 119.800 -0.017 0.000 2.396 63 Q HA 0.057 4.396 4.340 -0.001 0.000 0.209 63 Q C 1.138 177.134 176.000 -0.006 0.000 0.906 63 Q CA 1.288 57.089 55.803 -0.003 0.000 0.927 63 Q CB 0.899 29.644 28.738 0.013 0.000 1.069 63 Q HN 0.504 nan 8.270 nan 0.000 0.523 64 T N -2.549 111.973 114.554 -0.054 0.000 2.990 64 T HA 0.255 4.604 4.350 -0.001 0.000 0.250 64 T C 0.708 175.244 174.700 -0.273 0.000 1.041 64 T CA -0.338 61.698 62.100 -0.107 0.000 1.010 64 T CB 0.106 68.879 68.868 -0.158 0.000 1.003 64 T HN -0.022 nan 8.240 nan 0.000 0.499 65 L N 2.558 123.646 121.223 -0.224 0.000 2.540 65 L HA 0.174 4.513 4.340 -0.001 0.000 0.276 65 L C 1.392 178.193 176.870 -0.114 0.000 1.212 65 L CA 0.235 54.949 54.840 -0.210 0.000 0.893 65 L CB 0.548 42.533 42.059 -0.124 0.000 1.138 65 L HN 0.215 nan 8.230 nan 0.000 0.491 66 D N -0.105 120.241 120.400 -0.090 0.000 2.355 66 D HA -0.067 4.573 4.640 -0.001 0.000 0.206 66 D C 1.388 177.675 176.300 -0.021 0.000 1.010 66 D CA 0.936 54.928 54.000 -0.013 0.000 0.875 66 D CB 0.527 41.355 40.800 0.046 0.000 0.966 66 D HN 0.731 nan 8.370 nan 0.000 0.512 67 T N -2.229 112.302 114.554 -0.038 0.000 2.759 67 T HA 0.451 4.801 4.350 -0.001 0.000 0.181 67 T C 0.048 174.719 174.700 -0.048 0.000 0.682 67 T CA -0.358 61.720 62.100 -0.037 0.000 2.176 67 T CB 0.270 69.122 68.868 -0.027 0.000 2.720 67 T HN 0.045 nan 8.240 nan 0.000 0.380 68 R N -0.414 120.068 120.500 -0.030 0.000 2.710 68 R HA 0.674 5.013 4.340 -0.001 0.000 0.270 68 R C -1.116 175.217 176.300 0.055 0.000 1.021 68 R CA -0.891 55.205 56.100 -0.006 0.000 0.889 68 R CB 0.685 30.939 30.300 -0.077 0.000 1.243 68 R HN 0.676 nan 8.270 nan 0.000 0.464 69 M N 1.590 121.238 119.600 0.080 0.000 2.277 69 M HA 0.448 4.927 4.480 -0.001 0.000 0.350 69 M C -0.927 175.476 176.300 0.172 0.000 1.180 69 M CA -0.447 54.905 55.300 0.087 0.000 1.103 69 M CB 1.331 33.958 32.600 0.046 0.000 1.577 69 M HN 0.758 nan 8.290 nan 0.000 0.459 70 N N 5.275 124.052 118.700 0.128 0.000 2.564 70 N HA 0.286 5.025 4.740 -0.001 0.000 0.248 70 N C -1.907 173.640 175.510 0.062 0.000 0.986 70 N CA -0.428 52.703 53.050 0.134 0.000 0.921 70 N CB 0.971 39.477 38.487 0.032 0.000 1.136 70 N HN 0.808 nan 8.380 nan 0.000 0.509 71 L N 2.955 124.217 121.223 0.066 0.000 2.295 71 L HA 0.327 4.667 4.340 -0.001 0.000 0.288 71 L C -0.150 176.726 176.870 0.009 0.000 1.079 71 L CA -0.236 54.629 54.840 0.042 0.000 0.830 71 L CB 0.206 42.290 42.059 0.042 0.000 1.200 71 L HN 0.576 nan 8.230 nan 0.000 0.438 72 E N 6.727 126.915 120.200 -0.019 0.000 2.283 72 E HA 0.488 4.837 4.350 -0.001 0.000 0.278 72 E C -0.459 176.073 176.600 -0.113 0.000 1.027 72 E CA -0.236 56.072 56.400 -0.153 0.000 0.843 72 E CB 1.510 31.017 29.700 -0.322 0.000 1.062 72 E HN 0.570 nan 8.360 nan 0.000 0.401 73 M N -0.512 118.997 119.600 -0.151 0.000 2.643 73 M HA 0.645 5.125 4.480 -0.001 0.000 0.276 73 M C -1.491 174.789 176.300 -0.033 0.000 1.200 73 M CA -1.065 54.229 55.300 -0.010 0.000 0.863 73 M CB 1.428 34.051 32.600 0.039 0.000 1.711 73 M HN 0.382 nan 8.290 nan 0.000 0.492 74 A N 1.071 123.913 122.820 0.037 0.000 2.257 74 A HA 0.753 5.072 4.320 -0.001 0.000 0.289 74 A C -0.251 177.344 177.584 0.017 0.000 1.095 74 A CA -0.762 51.289 52.037 0.022 0.000 0.836 74 A CB 0.726 19.754 19.000 0.046 0.000 1.111 74 A HN 0.785 nan 8.150 nan 0.000 0.497 75 V N 1.905 121.828 119.914 0.014 0.000 2.339 75 V HA 0.512 4.631 4.120 -0.001 0.000 0.261 75 V C 0.378 176.480 176.094 0.013 0.000 1.058 75 V CA 0.306 62.614 62.300 0.014 0.000 0.897 75 V CB -0.490 31.341 31.823 0.014 0.000 1.052 75 V HN 1.085 nan 8.190 nan 0.000 0.480 76 T N -0.018 114.543 114.554 0.013 0.000 2.868 76 T HA 0.435 4.784 4.350 -0.001 0.000 0.306 76 T C 0.525 175.230 174.700 0.008 0.000 1.224 76 T CA -0.750 61.356 62.100 0.010 0.000 1.012 76 T CB 2.318 71.192 68.868 0.010 0.000 1.221 76 T HN 0.279 nan 8.240 nan 0.000 0.499 77 E N 0.752 120.956 120.200 0.006 0.000 2.160 77 E HA -0.162 4.188 4.350 -0.001 0.000 0.195 77 E C 1.678 178.280 176.600 0.005 0.000 0.991 77 E CA 1.388 57.791 56.400 0.005 0.000 0.810 77 E CB -0.124 29.578 29.700 0.003 0.000 0.742 77 E HN 0.892 nan 8.360 nan 0.000 0.466 78 E N 0.237 120.440 120.200 0.005 0.000 2.007 78 E HA -0.180 4.170 4.350 -0.001 0.000 0.194 78 E C 1.955 178.560 176.600 0.008 0.000 0.999 78 E CA 1.106 57.508 56.400 0.005 0.000 0.811 78 E CB 0.053 29.756 29.700 0.004 0.000 0.762 78 E HN 0.053 nan 8.360 nan 0.000 0.450 79 M N 0.643 120.249 119.600 0.011 0.000 2.108 79 M HA -0.163 4.316 4.480 -0.001 0.000 0.261 79 M C 2.521 178.829 176.300 0.013 0.000 1.066 79 M CA 1.244 56.554 55.300 0.016 0.000 1.107 79 M CB -1.108 31.506 32.600 0.024 0.000 1.356 79 M HN 0.243 nan 8.290 nan 0.000 0.406 80 L N -0.393 120.836 121.223 0.009 0.000 2.042 80 L HA -0.199 4.141 4.340 -0.001 0.000 0.210 80 L C 2.696 179.568 176.870 0.003 0.000 1.076 80 L CA 1.281 56.125 54.840 0.006 0.000 0.749 80 L CB -0.933 41.129 42.059 0.005 0.000 0.893 80 L HN 0.288 nan 8.230 nan 0.000 0.432 81 A N 0.162 122.985 122.820 0.003 0.000 1.898 81 A HA -0.143 4.177 4.320 -0.001 0.000 0.216 81 A C 2.198 179.783 177.584 0.002 0.000 1.181 81 A CA 1.273 53.311 52.037 0.002 0.000 0.620 81 A CB -0.550 18.451 19.000 0.002 0.000 0.819 81 A HN 0.334 nan 8.150 nan 0.000 0.442 82 I N -0.204 120.369 120.570 0.005 0.000 2.179 82 I HA -0.294 3.875 4.170 -0.001 0.000 0.242 82 I C 3.001 179.121 176.117 0.006 0.000 1.088 82 I CA 1.092 62.396 61.300 0.007 0.000 1.357 82 I CB -0.385 37.622 38.000 0.011 0.000 1.051 82 I HN 0.366 nan 8.210 nan 0.000 0.409 83 A N 0.463 123.287 122.820 0.007 0.000 1.877 83 A HA -0.166 4.153 4.320 -0.001 0.000 0.216 83 A C 2.426 180.007 177.584 -0.005 0.000 1.186 83 A CA 1.844 53.883 52.037 0.003 0.000 0.620 83 A CB -1.055 17.947 19.000 0.004 0.000 0.822 83 A HN 0.237 nan 8.150 nan 0.000 0.443 84 V N 0.277 120.188 119.914 -0.006 0.000 2.392 84 V HA -0.250 3.869 4.120 -0.001 0.000 0.249 84 V C 2.629 178.717 176.094 -0.010 0.000 1.059 84 V CA 2.512 64.805 62.300 -0.011 0.000 1.051 84 V CB -0.686 31.132 31.823 -0.009 0.000 0.658 84 V HN 0.787 nan 8.190 nan 0.000 0.455 85 E N 0.582 120.779 120.200 -0.005 0.000 2.028 85 E HA -0.167 4.182 4.350 -0.001 0.000 0.190 85 E C 2.179 178.776 176.600 -0.004 0.000 0.984 85 E CA 2.187 58.585 56.400 -0.004 0.000 0.800 85 E CB -0.634 29.066 29.700 -0.001 0.000 0.758 85 E HN 0.528 nan 8.360 nan 0.000 0.448 86 T N 0.259 114.812 114.554 -0.002 0.000 2.788 86 T HA -0.099 4.250 4.350 -0.001 0.000 0.268 86 T C 0.485 175.181 174.700 -0.006 0.000 1.044 86 T CA 1.292 63.392 62.100 -0.001 0.000 1.139 86 T CB -0.293 68.578 68.868 0.005 0.000 0.867 86 T HN 0.230 nan 8.240 nan 0.000 0.454 87 K N 0.802 121.194 120.400 -0.013 0.000 3.162 87 K HA -0.111 4.209 4.320 -0.001 0.000 0.268 87 K C -2.742 173.842 176.600 -0.027 0.000 1.062 87 K CA 0.150 56.421 56.287 -0.027 0.000 0.769 87 K CB -0.838 31.647 32.500 -0.025 0.000 1.274 87 K HN 0.381 nan 8.250 nan 0.000 0.478 88 P HA -0.029 nan 4.420 nan 0.000 0.274 88 P C 0.340 177.615 177.300 -0.041 0.000 1.237 88 P CA -0.035 63.066 63.100 0.003 0.000 0.793 88 P CB 0.910 32.627 31.700 0.027 0.000 0.977 89 H N 0.938 119.927 119.070 -0.136 0.000 2.353 89 H HA 0.030 4.586 4.556 -0.001 0.000 0.300 89 H C 0.042 175.034 175.328 -0.560 0.000 1.090 89 H CA 1.674 57.510 56.048 -0.354 0.000 1.327 89 H CB -0.181 29.336 29.762 -0.409 0.000 1.383 89 H HN 0.294 nan 8.280 nan 0.000 0.508 90 F N -1.684 118.268 119.950 0.004 0.000 2.579 90 F HA 0.451 4.978 4.527 -0.001 0.000 0.324 90 F C -0.645 175.115 175.800 -0.067 0.000 1.058 90 F CA -0.965 56.987 58.000 -0.079 0.000 0.944 90 F CB 1.636 40.582 39.000 -0.089 0.000 1.245 90 F HN -0.120 nan 8.300 nan 0.000 0.477 91 C N 1.653 121.042 119.300 0.148 0.000 2.481 91 C HA 0.552 5.012 4.460 -0.001 0.000 0.324 91 C C -0.969 174.045 174.990 0.040 0.000 1.170 91 C CA -1.088 57.967 59.018 0.063 0.000 1.361 91 C CB 0.542 28.300 27.740 0.029 0.000 1.977 91 C HN 0.915 nan 8.230 nan 0.000 0.459 92 C N 7.348 126.648 119.300 0.001 0.000 2.293 92 C HA 0.603 5.063 4.460 -0.001 0.000 0.323 92 C C -0.286 174.677 174.990 -0.045 0.000 1.240 92 C CA -0.582 58.427 59.018 -0.016 0.000 1.497 92 C CB -1.091 26.621 27.740 -0.046 0.000 2.171 92 C HN 0.838 nan 8.230 nan 0.000 0.465 93 L N 7.501 128.723 121.223 -0.003 0.000 2.319 93 L HA 0.572 4.912 4.340 -0.001 0.000 0.280 93 L C 0.397 177.260 176.870 -0.013 0.000 1.099 93 L CA -0.051 54.781 54.840 -0.013 0.000 0.828 93 L CB 0.555 42.625 42.059 0.018 0.000 1.150 93 L HN 0.613 nan 8.230 nan 0.000 0.442 94 V N 1.755 121.614 119.914 -0.092 0.000 3.126 94 V HA 0.737 4.857 4.120 -0.001 0.000 0.314 94 V C -2.617 173.444 176.094 -0.055 0.000 1.138 94 V CA -2.206 60.022 62.300 -0.121 0.000 1.034 94 V CB 1.922 33.498 31.823 -0.412 0.000 1.075 94 V HN 0.532 nan 8.190 nan 0.000 0.442 95 P HA 0.537 nan 4.420 nan 0.000 0.284 95 P C -0.576 176.730 177.300 0.010 0.000 1.258 95 P CA -0.100 63.007 63.100 0.011 0.000 0.824 95 P CB 2.430 34.153 31.700 0.039 0.000 1.038 96 E N 0.145 120.360 120.200 0.026 0.000 2.633 96 E HA 0.115 4.465 4.350 -0.001 0.000 0.214 96 E C -0.071 176.542 176.600 0.021 0.000 0.898 96 E CA 0.056 56.476 56.400 0.034 0.000 1.422 96 E CB 0.698 30.428 29.700 0.050 0.000 1.398 96 E HN 0.431 nan 8.360 nan 0.000 0.752 97 K N 0.293 120.704 120.400 0.019 0.000 2.281 97 K HA 0.456 4.775 4.320 -0.001 0.000 0.242 97 K C 0.475 177.086 176.600 0.017 0.000 0.971 97 K CA -0.685 55.611 56.287 0.014 0.000 0.834 97 K CB 1.779 34.286 32.500 0.011 0.000 1.181 97 K HN -0.147 nan 8.250 nan 0.000 0.435 98 R N 0.675 121.184 120.500 0.015 0.000 2.139 98 R HA -0.163 4.176 4.340 -0.001 0.000 0.243 98 R C 0.988 177.298 176.300 0.018 0.000 1.145 98 R CA 1.316 57.426 56.100 0.017 0.000 0.976 98 R CB 0.012 30.321 30.300 0.014 0.000 0.866 98 R HN 0.448 nan 8.270 nan 0.000 0.449 99 Q N 0.040 119.849 119.800 0.016 0.000 2.247 99 Q HA 0.026 4.366 4.340 -0.001 0.000 0.205 99 Q C 0.382 176.393 176.000 0.018 0.000 0.896 99 Q CA 0.546 56.358 55.803 0.015 0.000 0.950 99 Q CB 0.968 29.714 28.738 0.012 0.000 1.054 99 Q HN 0.520 nan 8.270 nan 0.000 0.482 100 E N -0.697 119.516 120.200 0.022 0.000 2.474 100 E HA 0.105 4.454 4.350 -0.001 0.000 0.215 100 E C 0.142 176.762 176.600 0.033 0.000 0.867 100 E CA 0.051 56.466 56.400 0.025 0.000 1.135 100 E CB 1.178 30.892 29.700 0.024 0.000 1.147 100 E HN -0.031 nan 8.360 nan 0.000 0.534 101 V N 1.480 121.416 119.914 0.035 0.000 2.863 101 V HA 0.240 4.360 4.120 -0.001 0.000 0.307 101 V C 0.521 176.642 176.094 0.044 0.000 1.061 101 V CA -0.481 61.847 62.300 0.047 0.000 1.024 101 V CB 1.672 33.525 31.823 0.050 0.000 1.049 101 V HN 0.028 nan 8.190 nan 0.000 0.471 102 T N 1.044 115.630 114.554 0.053 0.000 2.912 102 T HA 0.227 4.577 4.350 -0.001 0.000 0.280 102 T C 1.270 175.999 174.700 0.048 0.000 0.989 102 T CA 0.365 62.491 62.100 0.044 0.000 0.995 102 T CB 1.283 70.176 68.868 0.042 0.000 1.077 102 T HN 1.028 nan 8.240 nan 0.000 0.531 103 T N -1.430 113.145 114.554 0.035 0.000 3.155 103 T HA 0.071 4.421 4.350 -0.001 0.000 0.264 103 T C 1.019 175.743 174.700 0.039 0.000 1.160 103 T CA 0.911 63.031 62.100 0.032 0.000 1.075 103 T CB -0.117 68.763 68.868 0.020 0.000 0.921 103 T HN 0.617 nan 8.240 nan 0.000 0.533 104 E N -0.347 119.885 120.200 0.055 0.000 2.421 104 E HA 0.330 4.679 4.350 -0.001 0.000 0.209 104 E C 1.493 178.187 176.600 0.157 0.000 0.871 104 E CA 0.429 56.868 56.400 0.065 0.000 1.064 104 E CB 0.662 30.382 29.700 0.033 0.000 1.075 104 E HN 0.597 nan 8.360 nan 0.000 0.513 105 G N 0.968 109.876 108.800 0.179 0.000 2.260 105 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.179 105 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.179 105 G C 0.481 175.510 174.900 0.214 0.000 1.002 105 G CA -0.261 44.986 45.100 0.245 0.000 0.677 105 G HN 0.407 nan 8.290 nan 0.000 0.486 106 G N -0.318 108.579 108.800 0.161 0.000 2.528 106 G HA2 0.647 4.607 3.960 -0.001 0.000 0.289 106 G HA3 0.647 4.607 3.960 -0.001 0.000 0.289 106 G C 0.034 174.990 174.900 0.092 0.000 1.192 106 G CA -0.301 44.825 45.100 0.044 0.000 0.921 106 G HN 0.876 nan 8.290 nan 0.000 0.512 107 L N -0.082 121.207 121.223 0.109 0.000 2.456 107 L HA 0.260 4.599 4.340 -0.001 0.000 0.272 107 L C 0.004 176.902 176.870 0.046 0.000 1.189 107 L CA -0.319 54.572 54.840 0.086 0.000 0.846 107 L CB 1.185 43.302 42.059 0.096 0.000 1.111 107 L HN 0.416 nan 8.230 nan 0.000 0.475 108 D N 3.376 123.800 120.400 0.039 0.000 2.500 108 D HA 0.146 4.786 4.640 -0.001 0.000 0.219 108 D C 0.792 177.108 176.300 0.026 0.000 1.137 108 D CA -0.082 53.935 54.000 0.028 0.000 0.946 108 D CB 0.570 41.385 40.800 0.026 0.000 1.022 108 D HN 0.376 nan 8.370 nan 0.000 0.518 109 V N 3.216 123.145 119.914 0.025 0.000 2.407 109 V HA -0.107 4.013 4.120 -0.001 0.000 0.245 109 V C 2.484 178.590 176.094 0.021 0.000 1.041 109 V CA 1.611 63.926 62.300 0.024 0.000 1.040 109 V CB -0.626 31.213 31.823 0.026 0.000 0.671 109 V HN 0.584 nan 8.190 nan 0.000 0.455 110 A N 0.996 123.828 122.820 0.020 0.000 1.883 110 A HA -0.158 4.161 4.320 -0.001 0.000 0.217 110 A C 2.306 179.899 177.584 0.016 0.000 1.186 110 A CA 2.090 54.138 52.037 0.018 0.000 0.624 110 A CB -1.270 17.740 19.000 0.017 0.000 0.822 110 A HN 0.559 nan 8.150 nan 0.000 0.444 111 G N -1.670 107.139 108.800 0.015 0.000 2.776 111 G HA2 0.139 4.099 3.960 -0.001 0.000 0.209 111 G HA3 0.139 4.099 3.960 -0.001 0.000 0.209 111 G C 0.776 175.685 174.900 0.014 0.000 1.145 111 G CA 0.689 45.797 45.100 0.014 0.000 0.791 111 G HN 0.660 nan 8.290 nan 0.000 0.530 112 Q N -0.690 119.119 119.800 0.015 0.000 2.248 112 Q HA 0.250 4.590 4.340 -0.001 0.000 0.324 112 Q C 1.241 177.250 176.000 0.014 0.000 0.867 112 Q CA -0.493 55.319 55.803 0.014 0.000 1.101 112 Q CB 0.613 29.361 28.738 0.016 0.000 1.328 112 Q HN 0.254 nan 8.270 nan 0.000 0.408 113 R N 0.602 121.110 120.500 0.013 0.000 2.113 113 R HA -0.208 4.132 4.340 -0.001 0.000 0.244 113 R C 0.654 176.961 176.300 0.011 0.000 1.142 113 R CA 2.254 58.361 56.100 0.013 0.000 0.953 113 R CB -0.015 30.292 30.300 0.012 0.000 0.860 113 R HN 0.346 nan 8.270 nan 0.000 0.438 114 D N 0.062 120.468 120.400 0.009 0.000 2.097 114 D HA -0.151 4.488 4.640 -0.001 0.000 0.195 114 D C 1.792 178.098 176.300 0.009 0.000 0.989 114 D CA 1.141 55.146 54.000 0.008 0.000 0.827 114 D CB -0.045 40.759 40.800 0.007 0.000 0.966 114 D HN 0.155 nan 8.370 nan 0.000 0.456 115 K N 0.131 120.537 120.400 0.010 0.000 2.009 115 K HA -0.165 4.155 4.320 -0.001 0.000 0.210 115 K C 1.908 178.515 176.600 0.012 0.000 1.049 115 K CA 1.184 57.477 56.287 0.010 0.000 0.929 115 K CB 0.011 32.518 32.500 0.011 0.000 0.714 115 K HN -0.004 nan 8.250 nan 0.000 0.440 116 M N 0.751 120.359 119.600 0.015 0.000 2.149 116 M HA -0.145 4.335 4.480 -0.001 0.000 0.261 116 M C 2.178 178.487 176.300 0.015 0.000 1.064 116 M CA 1.449 56.760 55.300 0.017 0.000 1.102 116 M CB -1.149 31.463 32.600 0.021 0.000 1.369 116 M HN 0.232 nan 8.290 nan 0.000 0.408 117 R N 0.447 120.955 120.500 0.012 0.000 2.091 117 R HA -0.157 4.183 4.340 -0.001 0.000 0.238 117 R C 1.645 177.950 176.300 0.008 0.000 1.136 117 R CA 1.616 57.722 56.100 0.010 0.000 0.959 117 R CB -0.077 30.227 30.300 0.008 0.000 0.856 117 R HN 0.428 nan 8.270 nan 0.000 0.437 118 D N -0.324 120.081 120.400 0.007 0.000 2.162 118 D HA -0.073 4.566 4.640 -0.001 0.000 0.203 118 D C 1.721 178.024 176.300 0.006 0.000 0.967 118 D CA 1.044 55.047 54.000 0.005 0.000 0.840 118 D CB 0.089 40.892 40.800 0.005 0.000 0.972 118 D HN 0.340 nan 8.370 nan 0.000 0.482 119 A N 1.180 124.005 122.820 0.008 0.000 1.841 119 A HA -0.222 4.098 4.320 -0.001 0.000 0.216 119 A C 2.599 180.189 177.584 0.010 0.000 1.199 119 A CA 1.496 53.538 52.037 0.009 0.000 0.621 119 A CB -1.129 17.879 19.000 0.013 0.000 0.835 119 A HN 0.339 nan 8.150 nan 0.000 0.445 120 C N -0.653 118.656 119.300 0.014 0.000 2.401 120 C HA -0.108 4.351 4.460 -0.001 0.000 0.276 120 C C 2.753 177.748 174.990 0.008 0.000 1.233 120 C CA 1.657 60.684 59.018 0.016 0.000 1.753 120 C CB -0.955 26.798 27.740 0.022 0.000 2.029 120 C HN 0.746 nan 8.230 nan 0.000 0.478 121 K N 1.664 122.067 120.400 0.005 0.000 2.025 121 K HA -0.139 4.180 4.320 -0.001 0.000 0.207 121 K C 2.159 178.756 176.600 -0.004 0.000 1.049 121 K CA 1.696 57.983 56.287 0.000 0.000 0.933 121 K CB -0.523 31.977 32.500 0.000 0.000 0.714 121 K HN 0.369 nan 8.250 nan 0.000 0.438 122 R N 0.474 120.973 120.500 -0.002 0.000 2.073 122 R HA -0.000 4.339 4.340 -0.001 0.000 0.234 122 R C 2.214 178.508 176.300 -0.010 0.000 1.134 122 R CA 1.854 57.950 56.100 -0.005 0.000 0.952 122 R CB -0.740 29.558 30.300 -0.002 0.000 0.850 122 R HN 0.315 nan 8.270 nan 0.000 0.433 123 L N 0.022 121.240 121.223 -0.008 0.000 2.083 123 L HA -0.069 4.270 4.340 -0.001 0.000 0.209 123 L C 2.576 179.430 176.870 -0.026 0.000 1.083 123 L CA 1.272 56.103 54.840 -0.015 0.000 0.752 123 L CB -0.617 41.438 42.059 -0.007 0.000 0.899 123 L HN 0.390 nan 8.230 nan 0.000 0.433 124 A N -0.275 122.533 122.820 -0.020 0.000 1.969 124 A HA -0.183 4.136 4.320 -0.001 0.000 0.218 124 A C 1.880 179.445 177.584 -0.031 0.000 1.169 124 A CA 1.604 53.625 52.037 -0.027 0.000 0.635 124 A CB -0.362 18.630 19.000 -0.013 0.000 0.810 124 A HN 0.356 nan 8.150 nan 0.000 0.445 125 D N 0.296 120.682 120.400 -0.023 0.000 2.219 125 D HA -0.001 4.638 4.640 -0.001 0.000 0.205 125 D C 1.901 178.184 176.300 -0.028 0.000 0.970 125 D CA 1.251 55.238 54.000 -0.022 0.000 0.851 125 D CB -0.251 40.540 40.800 -0.016 0.000 0.943 125 D HN 0.455 nan 8.370 nan 0.000 0.488 126 A N 0.077 122.877 122.820 -0.032 0.000 2.206 126 A HA 0.343 4.662 4.320 -0.001 0.000 0.211 126 A C 1.754 179.303 177.584 -0.057 0.000 1.158 126 A CA 1.091 53.105 52.037 -0.038 0.000 0.761 126 A CB -0.230 18.750 19.000 -0.034 0.000 0.801 126 A HN 0.252 nan 8.150 nan 0.000 0.473 127 G N -0.969 107.790 108.800 -0.069 0.000 2.132 127 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.228 127 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.228 127 G C -0.042 174.758 174.900 -0.167 0.000 1.000 127 G CA 0.224 45.263 45.100 -0.102 0.000 0.693 127 G HN 0.475 nan 8.290 nan 0.000 0.515 128 I N 0.580 121.065 120.570 -0.142 0.000 2.359 128 I HA 0.299 4.468 4.170 -0.001 0.000 0.294 128 I C 0.629 176.649 176.117 -0.161 0.000 0.987 128 I CA -0.669 60.520 61.300 -0.184 0.000 1.225 128 I CB 1.459 39.398 38.000 -0.102 0.000 1.366 128 I HN 0.047 nan 8.210 nan 0.000 0.466 129 Q N 4.887 124.536 119.800 -0.251 0.000 2.294 129 Q HA 0.373 4.712 4.340 -0.001 0.000 0.257 129 Q C -0.874 175.162 176.000 0.061 0.000 0.955 129 Q CA -0.427 55.325 55.803 -0.084 0.000 0.936 129 Q CB 2.114 30.763 28.738 -0.149 0.000 1.188 129 Q HN 0.424 nan 8.270 nan 0.000 0.420 130 V N 2.011 121.986 119.914 0.102 0.000 2.472 130 V HA 0.370 4.490 4.120 -0.001 0.000 0.290 130 V C -0.031 176.153 176.094 0.151 0.000 1.037 130 V CA -0.377 61.984 62.300 0.102 0.000 0.908 130 V CB 1.760 33.624 31.823 0.069 0.000 0.985 130 V HN 0.705 nan 8.190 nan 0.000 0.454 131 S N 4.794 120.556 115.700 0.103 0.000 2.521 131 S HA 0.713 5.183 4.470 -0.001 0.000 0.295 131 S C -1.051 173.612 174.600 0.104 0.000 1.098 131 S CA -0.656 57.622 58.200 0.129 0.000 0.999 131 S CB 0.946 64.174 63.200 0.047 0.000 1.034 131 S HN 0.561 nan 8.310 nan 0.000 0.483 132 L N 4.801 126.092 121.223 0.114 0.000 2.265 132 L HA 0.493 4.833 4.340 -0.001 0.000 0.289 132 L C -0.440 176.501 176.870 0.118 0.000 1.033 132 L CA -0.719 54.180 54.840 0.098 0.000 0.814 132 L CB 0.889 42.990 42.059 0.070 0.000 1.203 132 L HN 0.709 nan 8.230 nan 0.000 0.423 133 F N 6.666 126.597 119.950 -0.031 0.000 2.468 133 F HA 0.403 4.929 4.527 -0.001 0.000 0.356 133 F C 0.219 175.993 175.800 -0.043 0.000 1.167 133 F CA -0.429 57.537 58.000 -0.057 0.000 1.135 133 F CB 0.121 39.044 39.000 -0.128 0.000 1.197 133 F HN 0.318 nan 8.300 nan 0.000 0.569 134 I N 1.971 122.330 120.570 -0.351 0.000 3.108 134 I HA 0.546 4.715 4.170 -0.001 0.000 0.312 134 I C -0.798 175.144 176.117 -0.292 0.000 1.095 134 I CA -1.229 59.920 61.300 -0.252 0.000 1.000 134 I CB 1.742 39.692 38.000 -0.084 0.000 1.229 134 I HN 0.197 nan 8.210 nan 0.000 0.454 135 D N 1.983 122.298 120.400 -0.142 0.000 2.358 135 D HA 0.260 4.899 4.640 -0.001 0.000 0.244 135 D C 0.129 176.387 176.300 -0.070 0.000 1.163 135 D CA -0.164 53.785 54.000 -0.085 0.000 0.945 135 D CB 1.423 42.203 40.800 -0.033 0.000 1.152 135 D HN 0.733 nan 8.370 nan 0.000 0.451 136 A N 1.209 123.993 122.820 -0.060 0.000 3.048 136 A HA 0.157 4.476 4.320 -0.001 0.000 0.264 136 A C -0.146 177.409 177.584 -0.049 0.000 1.796 136 A CA -0.099 51.910 52.037 -0.047 0.000 1.445 136 A CB -0.706 18.266 19.000 -0.047 0.000 1.074 136 A HN 0.418 nan 8.150 nan 0.000 0.621 137 D N -0.101 120.274 120.400 -0.042 0.000 2.629 137 D HA 0.300 4.940 4.640 -0.001 0.000 0.250 137 D C 0.852 177.122 176.300 -0.050 0.000 1.126 137 D CA -0.469 53.498 54.000 -0.054 0.000 0.852 137 D CB 1.112 41.889 40.800 -0.037 0.000 1.335 137 D HN 0.318 nan 8.370 nan 0.000 0.518 138 E N 1.987 122.107 120.200 -0.133 0.000 2.160 138 E HA -0.237 4.113 4.350 -0.001 0.000 0.195 138 E C 1.187 177.795 176.600 0.014 0.000 0.991 138 E CA 0.825 57.124 56.400 -0.167 0.000 0.810 138 E CB 0.257 29.661 29.700 -0.493 0.000 0.742 138 E HN 0.686 nan 8.360 nan 0.000 0.466 139 E N 0.661 120.856 120.200 -0.009 0.000 2.077 139 E HA -0.228 4.121 4.350 -0.001 0.000 0.193 139 E C 2.089 178.715 176.600 0.044 0.000 0.989 139 E CA 0.927 57.341 56.400 0.024 0.000 0.800 139 E CB 0.199 29.902 29.700 0.004 0.000 0.746 139 E HN 0.136 nan 8.360 nan 0.000 0.452 140 Q N 0.273 120.092 119.800 0.031 0.000 2.119 140 Q HA -0.116 4.224 4.340 -0.001 0.000 0.201 140 Q C 2.364 178.397 176.000 0.054 0.000 0.972 140 Q CA 1.012 56.834 55.803 0.032 0.000 0.847 140 Q CB -0.181 28.563 28.738 0.011 0.000 0.903 140 Q HN 0.477 nan 8.270 nan 0.000 0.433 141 I N 0.655 121.281 120.570 0.094 0.000 2.202 141 I HA -0.275 3.894 4.170 -0.001 0.000 0.242 141 I C 2.300 178.486 176.117 0.115 0.000 1.091 141 I CA 1.154 62.533 61.300 0.131 0.000 1.368 141 I CB -0.209 37.951 38.000 0.267 0.000 1.058 141 I HN 0.142 nan 8.210 nan 0.000 0.410 142 K N 0.906 121.409 120.400 0.171 0.000 2.057 142 K HA -0.161 4.159 4.320 -0.001 0.000 0.207 142 K C 2.292 178.921 176.600 0.050 0.000 1.049 142 K CA 1.543 57.894 56.287 0.106 0.000 0.931 142 K CB -0.284 32.302 32.500 0.144 0.000 0.714 142 K HN 0.314 nan 8.250 nan 0.000 0.440 143 A N 1.572 124.423 122.820 0.051 0.000 1.883 143 A HA -0.163 4.156 4.320 -0.001 0.000 0.217 143 A C 2.389 179.987 177.584 0.024 0.000 1.186 143 A CA 1.986 54.042 52.037 0.032 0.000 0.624 143 A CB -0.772 18.246 19.000 0.030 0.000 0.822 143 A HN 0.352 nan 8.150 nan 0.000 0.444 144 A N -0.236 122.601 122.820 0.028 0.000 1.908 144 A HA 0.128 4.448 4.320 -0.001 0.000 0.218 144 A C 2.501 180.091 177.584 0.009 0.000 1.181 144 A CA 2.227 54.278 52.037 0.023 0.000 0.627 144 A CB -0.995 18.022 19.000 0.028 0.000 0.818 144 A HN 1.077 nan 8.150 nan 0.000 0.445 145 A N -0.455 122.362 122.820 -0.005 0.000 1.873 145 A HA -0.171 4.149 4.320 -0.001 0.000 0.215 145 A C 2.106 179.678 177.584 -0.020 0.000 1.186 145 A CA 1.745 53.764 52.037 -0.029 0.000 0.616 145 A CB -0.497 18.465 19.000 -0.063 0.000 0.823 145 A HN 0.598 nan 8.150 nan 0.000 0.442 146 E N 0.393 120.588 120.200 -0.008 0.000 2.051 146 E HA -0.137 4.213 4.350 -0.001 0.000 0.192 146 E C 1.818 178.418 176.600 -0.001 0.000 0.991 146 E CA 1.769 58.166 56.400 -0.005 0.000 0.799 146 E CB -0.210 29.492 29.700 0.003 0.000 0.748 146 E HN 0.309 nan 8.360 nan 0.000 0.449 147 V N 0.233 120.150 119.914 0.005 0.000 3.026 147 V HA -0.088 4.032 4.120 -0.001 0.000 0.265 147 V C 1.754 177.852 176.094 0.007 0.000 1.121 147 V CA 1.305 63.610 62.300 0.008 0.000 1.142 147 V CB -0.529 31.302 31.823 0.014 0.000 0.730 147 V HN 0.595 nan 8.190 nan 0.000 0.503 148 G N -0.543 108.259 108.800 0.003 0.000 2.159 148 G HA2 -0.103 3.856 3.960 -0.001 0.000 0.227 148 G HA3 -0.103 3.856 3.960 -0.001 0.000 0.227 148 G C 0.208 175.116 174.900 0.015 0.000 0.986 148 G CA 0.027 45.129 45.100 0.003 0.000 0.651 148 G HN 1.055 nan 8.290 nan 0.000 0.523 149 A N 0.856 123.692 122.820 0.026 0.000 2.440 149 A HA 0.692 5.011 4.320 -0.001 0.000 0.251 149 A C 0.019 177.637 177.584 0.057 0.000 1.089 149 A CA -0.364 51.706 52.037 0.055 0.000 0.779 149 A CB 0.671 19.711 19.000 0.067 0.000 1.022 149 A HN 0.148 nan 8.150 nan 0.000 0.492 150 P HA 0.054 nan 4.420 nan 0.000 0.227 150 P C -0.213 177.084 177.300 -0.005 0.000 1.161 150 P CA 0.956 64.097 63.100 0.068 0.000 0.788 150 P CB 0.146 31.944 31.700 0.163 0.000 0.822 151 F N 0.369 120.318 119.950 -0.001 0.000 2.603 151 F HA 0.503 5.029 4.527 -0.001 0.000 0.317 151 F C 0.505 176.303 175.800 -0.002 0.000 1.066 151 F CA -1.291 56.703 58.000 -0.011 0.000 0.941 151 F CB 1.787 40.785 39.000 -0.004 0.000 1.291 151 F HN -0.294 nan 8.300 nan 0.000 0.472 152 I N -0.959 119.734 120.570 0.205 0.000 2.828 152 I HA 0.671 4.841 4.170 -0.001 0.000 0.302 152 I C -1.422 174.775 176.117 0.134 0.000 1.101 152 I CA -0.786 60.588 61.300 0.123 0.000 1.031 152 I CB 2.405 40.435 38.000 0.050 0.000 1.231 152 I HN 0.640 nan 8.210 nan 0.000 0.427 153 E N 5.512 125.766 120.200 0.090 0.000 2.185 153 E HA 0.517 4.866 4.350 -0.001 0.000 0.261 153 E C -1.330 175.238 176.600 -0.053 0.000 0.879 153 E CA -0.750 55.701 56.400 0.086 0.000 0.756 153 E CB 1.615 31.425 29.700 0.184 0.000 1.152 153 E HN 0.679 nan 8.360 nan 0.000 0.416 154 I N 3.881 124.427 120.570 -0.041 0.000 2.496 154 I HA 0.054 4.223 4.170 -0.001 0.000 0.285 154 I C 0.618 176.666 176.117 -0.114 0.000 1.080 154 I CA -0.299 60.937 61.300 -0.106 0.000 1.404 154 I CB 0.612 38.585 38.000 -0.045 0.000 1.403 154 I HN 0.578 nan 8.210 nan 0.000 0.539 155 H N 5.620 124.440 119.070 -0.416 0.000 3.086 155 H HA 0.054 4.610 4.556 -0.001 0.000 0.265 155 H C 0.694 175.994 175.328 -0.047 0.000 1.092 155 H CA -0.477 55.358 56.048 -0.354 0.000 1.487 155 H CB 0.698 30.141 29.762 -0.531 0.000 1.514 155 H HN 0.749 nan 8.280 nan 0.000 0.497 156 T N 0.888 115.592 114.554 0.250 0.000 3.169 156 T HA 0.051 4.401 4.350 -0.001 0.000 0.250 156 T C 2.079 176.892 174.700 0.188 0.000 1.111 156 T CA 0.125 62.330 62.100 0.175 0.000 1.010 156 T CB 0.315 69.296 68.868 0.189 0.000 0.984 156 T HN 0.670 nan 8.240 nan 0.000 0.537 157 G N 1.243 110.085 108.800 0.069 0.000 2.476 157 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.218 157 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.218 157 G C 1.700 176.570 174.900 -0.050 0.000 1.164 157 G CA 1.080 46.201 45.100 0.036 0.000 0.768 157 G HN 0.624 nan 8.290 nan 0.000 0.560 158 C N -0.684 118.513 119.300 -0.173 0.000 2.425 158 C HA -0.038 4.421 4.460 -0.001 0.000 0.277 158 C C 2.426 177.426 174.990 0.016 0.000 1.280 158 C CA 0.691 59.667 59.018 -0.071 0.000 1.744 158 C CB -1.232 26.455 27.740 -0.088 0.000 1.989 158 C HN 0.584 nan 8.230 nan 0.000 0.491 159 Y N 2.372 122.639 120.300 -0.055 0.000 2.145 159 Y HA -0.115 4.435 4.550 -0.001 0.000 0.286 159 Y C 2.464 178.366 175.900 0.002 0.000 1.145 159 Y CA 1.701 59.790 58.100 -0.020 0.000 1.148 159 Y CB -0.560 37.894 38.460 -0.011 0.000 0.981 159 Y HN 0.193 nan 8.280 nan 0.000 0.507 160 A N 0.301 123.084 122.820 -0.061 0.000 1.908 160 A HA -0.194 4.126 4.320 -0.001 0.000 0.218 160 A C 1.614 179.126 177.584 -0.120 0.000 1.181 160 A CA 1.999 53.958 52.037 -0.131 0.000 0.627 160 A CB -0.763 18.273 19.000 0.060 0.000 0.818 160 A HN 0.599 nan 8.150 nan 0.000 0.445 161 D N 0.223 120.589 120.400 -0.056 0.000 2.349 161 D HA 0.309 4.948 4.640 -0.001 0.000 0.224 161 D C 0.826 177.092 176.300 -0.058 0.000 1.029 161 D CA 0.702 54.679 54.000 -0.038 0.000 0.879 161 D CB -0.431 40.367 40.800 -0.003 0.000 0.906 161 D HN 0.461 nan 8.370 nan 0.000 0.528 162 A N 0.775 123.535 122.820 -0.100 0.000 2.561 162 A HA -0.042 4.277 4.320 -0.001 0.000 0.234 162 A C 1.267 178.810 177.584 -0.069 0.000 1.055 162 A CA 0.359 52.346 52.037 -0.084 0.000 0.756 162 A CB 0.512 19.440 19.000 -0.120 0.000 0.986 162 A HN 0.033 nan 8.150 nan 0.000 0.505 163 K N -0.258 120.115 120.400 -0.045 0.000 2.335 163 K HA 0.082 4.402 4.320 -0.001 0.000 0.195 163 K C 0.328 176.909 176.600 -0.033 0.000 1.058 163 K CA 1.166 57.432 56.287 -0.035 0.000 0.988 163 K CB 0.399 32.886 32.500 -0.022 0.000 0.880 163 K HN 0.903 nan 8.250 nan 0.000 0.513 164 T N -1.463 113.073 114.554 -0.030 0.000 2.924 164 T HA 0.223 4.573 4.350 -0.001 0.000 0.291 164 T C 0.277 174.963 174.700 -0.023 0.000 1.045 164 T CA -0.916 61.170 62.100 -0.023 0.000 1.015 164 T CB 1.808 70.667 68.868 -0.014 0.000 1.103 164 T HN -0.177 nan 8.240 nan 0.000 0.496 165 D N 0.980 121.370 120.400 -0.017 0.000 2.182 165 D HA -0.092 4.547 4.640 -0.001 0.000 0.201 165 D C 2.195 178.496 176.300 0.002 0.000 0.986 165 D CA 1.523 55.517 54.000 -0.009 0.000 0.847 165 D CB -0.431 40.368 40.800 -0.002 0.000 0.942 165 D HN 0.730 nan 8.370 nan 0.000 0.467 166 A N 1.042 123.863 122.820 0.001 0.000 1.872 166 A HA -0.184 4.135 4.320 -0.001 0.000 0.214 166 A C 2.147 179.736 177.584 0.008 0.000 1.187 166 A CA 1.465 53.506 52.037 0.006 0.000 0.614 166 A CB -0.549 18.452 19.000 0.003 0.000 0.826 166 A HN 0.197 nan 8.150 nan 0.000 0.442 167 E N -0.495 119.705 120.200 -0.000 0.000 2.085 167 E HA -0.308 4.041 4.350 -0.001 0.000 0.194 167 E C 2.217 178.824 176.600 0.011 0.000 0.994 167 E CA 1.640 58.040 56.400 0.000 0.000 0.801 167 E CB -0.147 29.546 29.700 -0.012 0.000 0.743 167 E HN 0.766 nan 8.360 nan 0.000 0.453 168 Q N -0.090 119.709 119.800 -0.001 0.000 2.050 168 Q HA -0.174 4.165 4.340 -0.001 0.000 0.202 168 Q C 2.094 178.155 176.000 0.102 0.000 0.980 168 Q CA 1.606 57.415 55.803 0.010 0.000 0.840 168 Q CB -0.229 28.472 28.738 -0.061 0.000 0.898 168 Q HN 0.323 nan 8.270 nan 0.000 0.424 169 A N 0.250 123.112 122.820 0.070 0.000 1.940 169 A HA -0.265 4.055 4.320 -0.001 0.000 0.219 169 A C 1.999 179.623 177.584 0.065 0.000 1.176 169 A CA 1.731 53.813 52.037 0.075 0.000 0.631 169 A CB -0.608 18.418 19.000 0.044 0.000 0.814 169 A HN 0.406 nan 8.150 nan 0.000 0.446 170 Q N -0.265 119.564 119.800 0.049 0.000 2.046 170 Q HA -0.112 4.227 4.340 -0.001 0.000 0.200 170 Q C 2.076 178.102 176.000 0.044 0.000 0.975 170 Q CA 1.649 57.472 55.803 0.034 0.000 0.836 170 Q CB -0.295 28.454 28.738 0.019 0.000 0.896 170 Q HN 0.677 nan 8.270 nan 0.000 0.428 171 E N 0.085 120.333 120.200 0.080 0.000 2.072 171 E HA -0.142 4.208 4.350 -0.001 0.000 0.191 171 E C 2.016 178.672 176.600 0.093 0.000 0.985 171 E CA 0.445 56.905 56.400 0.100 0.000 0.801 171 E CB -0.346 29.451 29.700 0.162 0.000 0.750 171 E HN 0.320 nan 8.360 nan 0.000 0.452 172 L N 0.702 122.012 121.223 0.146 0.000 1.989 172 L HA -0.237 4.103 4.340 -0.001 0.000 0.211 172 L C 2.384 179.235 176.870 -0.031 0.000 1.071 172 L CA 1.763 56.599 54.840 -0.006 0.000 0.749 172 L CB -0.520 41.580 42.059 0.067 0.000 0.890 172 L HN 0.068 nan 8.230 nan 0.000 0.431 173 A N 0.065 122.888 122.820 0.006 0.000 1.892 173 A HA -0.326 3.994 4.320 -0.001 0.000 0.218 173 A C 2.367 179.939 177.584 -0.019 0.000 1.188 173 A CA 2.228 54.261 52.037 -0.006 0.000 0.631 173 A CB -0.772 18.229 19.000 0.003 0.000 0.822 173 A HN 0.545 nan 8.150 nan 0.000 0.447 174 R N -0.366 120.124 120.500 -0.017 0.000 2.091 174 R HA -0.105 4.235 4.340 -0.001 0.000 0.238 174 R C 1.946 178.223 176.300 -0.038 0.000 1.136 174 R CA 1.877 57.960 56.100 -0.029 0.000 0.959 174 R CB -0.393 29.892 30.300 -0.024 0.000 0.856 174 R HN 0.584 nan 8.270 nan 0.000 0.437 175 I N 0.423 120.964 120.570 -0.049 0.000 2.286 175 I HA -0.179 3.991 4.170 -0.001 0.000 0.245 175 I C 2.558 178.645 176.117 -0.051 0.000 1.104 175 I CA 1.088 62.350 61.300 -0.064 0.000 1.397 175 I CB -0.381 37.546 38.000 -0.122 0.000 1.072 175 I HN 0.294 nan 8.210 nan 0.000 0.417 176 A N 1.227 124.015 122.820 -0.053 0.000 1.902 176 A HA -0.254 4.066 4.320 -0.001 0.000 0.217 176 A C 2.610 180.189 177.584 -0.008 0.000 1.181 176 A CA 2.530 54.546 52.037 -0.035 0.000 0.623 176 A CB -0.896 18.084 19.000 -0.034 0.000 0.818 176 A HN 0.376 nan 8.150 nan 0.000 0.443 177 K N -0.535 119.860 120.400 -0.008 0.000 2.057 177 K HA 0.230 4.550 4.320 -0.001 0.000 0.206 177 K C 2.375 179.000 176.600 0.043 0.000 1.050 177 K CA 1.823 58.115 56.287 0.009 0.000 0.935 177 K CB -1.386 31.103 32.500 -0.019 0.000 0.715 177 K HN 0.903 nan 8.250 nan 0.000 0.439 178 A N 1.079 123.910 122.820 0.020 0.000 1.933 178 A HA 0.238 4.558 4.320 -0.001 0.000 0.218 178 A C 2.779 180.426 177.584 0.106 0.000 1.175 178 A CA 2.053 54.128 52.037 0.062 0.000 0.628 178 A CB -0.794 18.213 19.000 0.012 0.000 0.814 178 A HN 0.865 nan 8.150 nan 0.000 0.444 179 A N -0.927 121.921 122.820 0.048 0.000 1.877 179 A HA -0.084 4.236 4.320 -0.001 0.000 0.216 179 A C 2.322 179.928 177.584 0.038 0.000 1.186 179 A CA 2.300 54.356 52.037 0.031 0.000 0.620 179 A CB -1.288 17.714 19.000 0.004 0.000 0.822 179 A HN 0.425 nan 8.150 nan 0.000 0.443 180 T N -0.739 113.846 114.554 0.051 0.000 2.708 180 T HA -0.131 4.218 4.350 -0.001 0.000 0.266 180 T C 1.629 176.374 174.700 0.076 0.000 1.037 180 T CA 1.554 63.682 62.100 0.047 0.000 1.146 180 T CB -0.421 68.477 68.868 0.051 0.000 0.865 180 T HN 0.444 nan 8.240 nan 0.000 0.435 181 F N 2.374 122.306 119.950 -0.030 0.000 2.095 181 F HA -0.084 4.442 4.527 -0.001 0.000 0.298 181 F C 2.480 178.260 175.800 -0.033 0.000 1.104 181 F CA 1.114 59.097 58.000 -0.029 0.000 1.232 181 F CB -0.821 38.163 39.000 -0.027 0.000 0.987 181 F HN 0.146 nan 8.300 nan 0.000 0.475 182 A N 0.333 123.151 122.820 -0.003 0.000 1.908 182 A HA -0.088 4.232 4.320 -0.001 0.000 0.218 182 A C 2.417 179.902 177.584 -0.166 0.000 1.181 182 A CA 1.980 53.948 52.037 -0.115 0.000 0.627 182 A CB -1.622 17.373 19.000 -0.009 0.000 0.818 182 A HN 0.533 nan 8.150 nan 0.000 0.445 183 A N 0.307 123.060 122.820 -0.112 0.000 1.933 183 A HA -0.086 4.234 4.320 -0.001 0.000 0.218 183 A C 2.437 179.936 177.584 -0.141 0.000 1.175 183 A CA 2.217 54.184 52.037 -0.117 0.000 0.628 183 A CB -0.975 17.980 19.000 -0.075 0.000 0.814 183 A HN 1.095 nan 8.150 nan 0.000 0.444 184 S N -1.160 114.441 115.700 -0.165 0.000 2.507 184 S HA 0.000 4.470 4.470 -0.001 0.000 0.235 184 S C 1.136 175.602 174.600 -0.224 0.000 0.988 184 S CA 1.150 59.245 58.200 -0.174 0.000 0.944 184 S CB -0.224 62.877 63.200 -0.165 0.000 0.762 184 S HN 0.196 nan 8.310 nan 0.000 0.526 185 L N 1.090 122.144 121.223 -0.283 0.000 2.667 185 L HA 0.468 4.808 4.340 -0.001 0.000 0.232 185 L C 1.768 178.535 176.870 -0.173 0.000 1.138 185 L CA 0.611 55.297 54.840 -0.256 0.000 0.921 185 L CB -0.425 41.433 42.059 -0.335 0.000 1.180 185 L HN 0.555 nan 8.230 nan 0.000 0.487 186 G N -0.737 107.969 108.800 -0.156 0.000 2.175 186 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.244 186 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.244 186 G C 0.381 175.186 174.900 -0.158 0.000 0.982 186 G CA 0.142 45.161 45.100 -0.135 0.000 0.641 186 G HN 0.260 nan 8.290 nan 0.000 0.527 187 L N 0.276 121.397 121.223 -0.170 0.000 2.418 187 L HA 0.520 4.859 4.340 -0.001 0.000 0.265 187 L C 0.838 177.540 176.870 -0.280 0.000 1.143 187 L CA -0.495 54.225 54.840 -0.200 0.000 0.809 187 L CB 0.882 42.858 42.059 -0.140 0.000 1.124 187 L HN 0.016 nan 8.230 nan 0.000 0.456 188 K N 1.354 121.457 120.400 -0.496 0.000 2.110 188 K HA 0.570 4.890 4.320 -0.001 0.000 0.263 188 K C -0.934 175.428 176.600 -0.397 0.000 0.975 188 K CA -0.595 55.297 56.287 -0.657 0.000 0.895 188 K CB 2.260 33.859 32.500 -1.503 0.000 1.060 188 K HN 0.390 nan 8.250 nan 0.000 0.448 189 V N 1.263 121.096 119.914 -0.135 0.000 2.588 189 V HA 0.528 4.648 4.120 -0.001 0.000 0.304 189 V C -1.138 175.051 176.094 0.158 0.000 1.042 189 V CA -0.648 61.676 62.300 0.040 0.000 0.877 189 V CB 1.633 33.462 31.823 0.010 0.000 0.996 189 V HN 0.678 nan 8.190 nan 0.000 0.425 190 N N 3.140 121.954 118.700 0.190 0.000 2.525 190 N HA 0.993 5.733 4.740 -0.001 0.000 0.288 190 N C -0.222 175.343 175.510 0.092 0.000 1.242 190 N CA 0.181 53.323 53.050 0.154 0.000 0.905 190 N CB 2.102 40.674 38.487 0.142 0.000 1.258 190 N HN 1.252 nan 8.380 nan 0.000 0.551 191 A N -2.020 120.847 122.820 0.078 0.000 2.506 191 A HA 0.778 5.097 4.320 -0.001 0.000 0.305 191 A C 0.225 177.871 177.584 0.104 0.000 1.166 191 A CA 0.197 52.283 52.037 0.082 0.000 0.638 191 A CB 0.720 19.739 19.000 0.032 0.000 1.336 191 A HN 0.831 nan 8.150 nan 0.000 0.493 192 G N -1.623 107.259 108.800 0.137 0.000 3.345 192 G HA2 -0.029 3.931 3.960 -0.001 0.000 0.199 192 G HA3 -0.029 3.931 3.960 -0.001 0.000 0.199 192 G C 0.230 175.231 174.900 0.170 0.000 1.057 192 G CA 0.301 45.473 45.100 0.120 0.000 0.865 192 G HN 1.274 nan 8.290 nan 0.000 0.449 193 H N 1.762 120.956 119.070 0.206 0.000 3.125 193 H HA 0.330 4.886 4.556 -0.001 0.000 0.310 193 H C 1.663 177.126 175.328 0.226 0.000 0.980 193 H CA 2.198 58.386 56.048 0.234 0.000 1.422 193 H CB 0.389 30.392 29.762 0.403 0.000 1.432 193 H HN 1.405 nan 8.280 nan 0.000 0.577 194 G N 4.478 113.209 108.800 -0.115 0.000 2.184 194 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.264 194 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.264 194 G C 0.547 175.493 174.900 0.075 0.000 0.975 194 G CA 0.353 45.469 45.100 0.027 0.000 0.642 194 G HN 0.589 nan 8.290 nan 0.000 0.536 195 L N 1.559 122.825 121.223 0.071 0.000 2.456 195 L HA 0.510 4.849 4.340 -0.001 0.000 0.272 195 L C 1.342 178.200 176.870 -0.021 0.000 1.189 195 L CA 0.669 55.549 54.840 0.068 0.000 0.846 195 L CB 0.775 42.866 42.059 0.053 0.000 1.111 195 L HN 0.482 nan 8.230 nan 0.000 0.475 196 T N -2.059 112.488 114.554 -0.012 0.000 2.883 196 T HA 0.320 4.670 4.350 -0.001 0.000 0.284 196 T C 0.768 175.381 174.700 -0.145 0.000 1.041 196 T CA -0.586 61.478 62.100 -0.061 0.000 1.007 196 T CB 0.638 69.563 68.868 0.094 0.000 1.220 196 T HN 0.352 nan 8.240 nan 0.000 0.552 197 Y N -0.477 119.799 120.300 -0.041 0.000 2.497 197 Y HA 0.037 4.587 4.550 -0.001 0.000 0.292 197 Y C 2.265 178.017 175.900 -0.247 0.000 1.137 197 Y CA 1.282 59.285 58.100 -0.162 0.000 1.285 197 Y CB -0.525 37.779 38.460 -0.261 0.000 0.991 197 Y HN 0.776 nan 8.280 nan 0.000 0.556 198 H N -1.474 117.677 119.070 0.136 0.000 2.622 198 H HA 0.111 4.666 4.556 -0.001 0.000 0.269 198 H C 1.157 176.525 175.328 0.067 0.000 0.977 198 H CA 0.677 56.779 56.048 0.090 0.000 1.179 198 H CB 0.182 29.985 29.762 0.069 0.000 1.458 198 H HN 0.488 nan 8.280 nan 0.000 0.531 199 N N -0.596 118.199 118.700 0.158 0.000 2.143 199 N HA -0.016 4.724 4.740 -0.001 0.000 0.222 199 N C 0.970 176.623 175.510 0.239 0.000 1.264 199 N CA 0.165 53.325 53.050 0.182 0.000 0.897 199 N CB 0.409 38.933 38.487 0.062 0.000 1.092 199 N HN 0.036 nan 8.380 nan 0.000 0.516 200 V N 1.763 121.745 119.914 0.114 0.000 2.515 200 V HA -0.124 3.995 4.120 -0.001 0.000 0.250 200 V C 2.175 178.297 176.094 0.047 0.000 1.058 200 V CA 1.710 64.046 62.300 0.060 0.000 1.064 200 V CB -0.438 31.362 31.823 -0.039 0.000 0.675 200 V HN 0.221 nan 8.190 nan 0.000 0.461 201 K N 0.070 120.504 120.400 0.057 0.000 2.097 201 K HA -0.116 4.204 4.320 -0.001 0.000 0.206 201 K C 2.231 178.849 176.600 0.030 0.000 1.049 201 K CA 1.465 57.774 56.287 0.038 0.000 0.933 201 K CB -0.407 32.119 32.500 0.044 0.000 0.717 201 K HN 0.574 nan 8.250 nan 0.000 0.442 202 A N 1.265 124.120 122.820 0.057 0.000 1.969 202 A HA -0.134 4.185 4.320 -0.001 0.000 0.218 202 A C 1.971 179.513 177.584 -0.070 0.000 1.169 202 A CA 1.137 53.186 52.037 0.019 0.000 0.635 202 A CB -0.318 18.731 19.000 0.082 0.000 0.810 202 A HN 0.097 nan 8.150 nan 0.000 0.445 203 I N -0.266 120.238 120.570 -0.110 0.000 2.277 203 I HA -0.129 4.041 4.170 -0.001 0.000 0.243 203 I C 2.915 178.987 176.117 -0.076 0.000 1.094 203 I CA 1.278 62.483 61.300 -0.159 0.000 1.393 203 I CB -1.653 36.239 38.000 -0.180 0.000 1.078 203 I HN 0.336 nan 8.210 nan 0.000 0.417 204 A N 1.069 123.864 122.820 -0.043 0.000 1.978 204 A HA -0.125 4.195 4.320 -0.001 0.000 0.220 204 A C 2.490 180.060 177.584 -0.023 0.000 1.170 204 A CA 1.865 53.885 52.037 -0.029 0.000 0.636 204 A CB -0.688 18.300 19.000 -0.020 0.000 0.810 204 A HN 0.412 nan 8.150 nan 0.000 0.448 205 A N -0.382 122.425 122.820 -0.022 0.000 2.067 205 A HA 0.141 4.460 4.320 -0.001 0.000 0.219 205 A C 1.034 178.606 177.584 -0.019 0.000 1.158 205 A CA 0.295 52.323 52.037 -0.015 0.000 0.661 205 A CB -0.550 18.446 19.000 -0.008 0.000 0.801 205 A HN 0.487 nan 8.150 nan 0.000 0.452 206 I N 1.054 121.605 120.570 -0.032 0.000 2.664 206 I HA 0.004 4.174 4.170 -0.001 0.000 0.284 206 I C -1.377 174.732 176.117 -0.014 0.000 1.154 206 I CA -1.291 59.992 61.300 -0.028 0.000 1.402 206 I CB 0.929 38.902 38.000 -0.045 0.000 1.395 206 I HN 0.117 nan 8.210 nan 0.000 0.545 207 P HA -0.189 nan 4.420 nan 0.000 0.216 207 P C 0.908 178.211 177.300 0.005 0.000 1.153 207 P CA 1.332 64.432 63.100 -0.001 0.000 0.858 207 P CB 0.200 31.899 31.700 -0.001 0.000 0.789 208 E N -1.661 118.540 120.200 0.003 0.000 2.418 208 E HA -0.010 4.340 4.350 -0.001 0.000 0.197 208 E C 0.570 177.187 176.600 0.029 0.000 1.026 208 E CA 0.383 56.787 56.400 0.006 0.000 0.862 208 E CB -0.608 29.088 29.700 -0.006 0.000 0.799 208 E HN 0.190 nan 8.360 nan 0.000 0.518 209 M N 0.785 120.403 119.600 0.029 0.000 2.269 209 M HA -0.032 4.448 4.480 -0.001 0.000 0.350 209 M C 1.204 177.563 176.300 0.099 0.000 1.429 209 M CA 0.839 56.171 55.300 0.052 0.000 1.063 209 M CB 0.269 32.878 32.600 0.016 0.000 1.841 209 M HN 0.188 nan 8.290 nan 0.000 0.455 210 H N 2.160 121.258 119.070 0.045 0.000 2.379 210 H HA 0.240 4.795 4.556 -0.001 0.000 0.308 210 H C -0.288 175.073 175.328 0.056 0.000 1.047 210 H CA 0.755 56.849 56.048 0.078 0.000 1.371 210 H CB 0.995 30.864 29.762 0.179 0.000 1.449 210 H HN 0.747 nan 8.280 nan 0.000 0.564 211 E N 0.563 120.813 120.200 0.083 0.000 2.308 211 E HA 0.350 4.699 4.350 -0.001 0.000 0.275 211 E C -1.580 175.016 176.600 -0.007 0.000 0.890 211 E CA -0.575 55.799 56.400 -0.044 0.000 0.754 211 E CB 2.061 31.719 29.700 -0.070 0.000 1.207 211 E HN 0.203 nan 8.360 nan 0.000 0.426 212 L N 3.845 125.047 121.223 -0.035 0.000 2.272 212 L HA 0.473 4.813 4.340 -0.001 0.000 0.289 212 L C -0.483 176.367 176.870 -0.033 0.000 1.032 212 L CA -0.979 53.850 54.840 -0.018 0.000 0.810 212 L CB 1.185 43.228 42.059 -0.026 0.000 1.205 212 L HN 0.448 nan 8.230 nan 0.000 0.422 213 N N 5.521 124.214 118.700 -0.012 0.000 2.457 213 N HA 0.548 5.288 4.740 -0.001 0.000 0.250 213 N C -0.733 174.767 175.510 -0.018 0.000 0.982 213 N CA -0.122 52.912 53.050 -0.027 0.000 0.941 213 N CB 1.910 40.384 38.487 -0.022 0.000 1.120 213 N HN 0.459 nan 8.380 nan 0.000 0.505 214 I N -0.129 120.409 120.570 -0.054 0.000 2.608 214 I HA 0.507 4.677 4.170 -0.001 0.000 0.295 214 I C 1.055 177.109 176.117 -0.106 0.000 1.049 214 I CA -0.661 60.591 61.300 -0.080 0.000 1.063 214 I CB 2.417 40.355 38.000 -0.104 0.000 1.248 214 I HN 0.491 nan 8.210 nan 0.000 0.424 215 G N 1.634 110.352 108.800 -0.136 0.000 2.509 215 G HA2 -0.012 3.947 3.960 -0.001 0.000 0.168 215 G HA3 -0.012 3.947 3.960 -0.001 0.000 0.168 215 G C 1.238 176.033 174.900 -0.176 0.000 1.415 215 G CA 0.137 45.134 45.100 -0.171 0.000 0.686 215 G HN 0.685 nan 8.290 nan 0.000 0.677 216 H N 1.139 120.010 119.070 -0.331 0.000 2.272 216 H HA -0.255 4.300 4.556 -0.001 0.000 0.289 216 H C 2.666 177.974 175.328 -0.035 0.000 1.100 216 H CA 2.370 58.291 56.048 -0.211 0.000 1.209 216 H CB -0.114 29.569 29.762 -0.131 0.000 1.348 216 H HN 0.303 nan 8.280 nan 0.000 0.481 217 A N 0.692 123.427 122.820 -0.141 0.000 1.969 217 A HA -0.083 4.236 4.320 -0.001 0.000 0.218 217 A C 2.739 180.327 177.584 0.006 0.000 1.169 217 A CA 1.284 53.257 52.037 -0.106 0.000 0.635 217 A CB -0.590 18.377 19.000 -0.054 0.000 0.810 217 A HN 0.479 nan 8.150 nan 0.000 0.445 218 I N -0.006 120.538 120.570 -0.042 0.000 2.252 218 I HA -0.204 3.966 4.170 -0.001 0.000 0.245 218 I C 2.003 178.147 176.117 0.044 0.000 1.102 218 I CA 0.808 62.144 61.300 0.060 0.000 1.385 218 I CB -0.224 37.768 38.000 -0.013 0.000 1.064 218 I HN 0.230 nan 8.210 nan 0.000 0.414 219 I N 0.887 121.440 120.570 -0.029 0.000 2.315 219 I HA -0.146 4.023 4.170 -0.001 0.000 0.248 219 I C 2.685 178.790 176.117 -0.020 0.000 1.117 219 I CA 1.559 62.854 61.300 -0.007 0.000 1.404 219 I CB -2.120 35.895 38.000 0.025 0.000 1.071 219 I HN 0.217 nan 8.210 nan 0.000 0.419 220 G N 0.786 109.529 108.800 -0.095 0.000 2.432 220 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.219 220 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.219 220 G C 1.887 176.775 174.900 -0.021 0.000 1.135 220 G CA 0.791 45.837 45.100 -0.091 0.000 0.767 220 G HN 0.266 nan 8.290 nan 0.000 0.550 221 R N 1.016 121.530 120.500 0.023 0.000 2.093 221 R HA 0.259 4.599 4.340 -0.001 0.000 0.224 221 R C 2.695 178.981 176.300 -0.022 0.000 1.101 221 R CA 1.610 57.700 56.100 -0.017 0.000 0.979 221 R CB -0.837 29.433 30.300 -0.051 0.000 0.877 221 R HN 0.173 nan 8.270 nan 0.000 0.441 222 A N 0.259 123.085 122.820 0.010 0.000 1.908 222 A HA -0.116 4.204 4.320 -0.001 0.000 0.218 222 A C 2.187 179.773 177.584 0.004 0.000 1.181 222 A CA 1.873 53.916 52.037 0.009 0.000 0.627 222 A CB -0.817 18.197 19.000 0.024 0.000 0.818 222 A HN 0.194 nan 8.150 nan 0.000 0.445 223 V N -0.461 119.457 119.914 0.006 0.000 2.568 223 V HA -0.310 3.810 4.120 -0.001 0.000 0.253 223 V C 2.455 178.549 176.094 0.000 0.000 1.072 223 V CA 1.977 64.282 62.300 0.009 0.000 1.084 223 V CB -0.930 30.901 31.823 0.013 0.000 0.676 223 V HN 0.517 nan 8.190 nan 0.000 0.469 224 M N 0.790 120.383 119.600 -0.011 0.000 2.398 224 M HA 0.021 4.500 4.480 -0.001 0.000 0.261 224 M C 2.394 178.679 176.300 -0.024 0.000 1.125 224 M CA 2.091 57.380 55.300 -0.019 0.000 1.183 224 M CB -1.385 31.198 32.600 -0.029 0.000 1.322 224 M HN 0.593 nan 8.290 nan 0.000 0.467 225 T N -1.701 112.832 114.554 -0.036 0.000 3.044 225 T HA 0.429 4.778 4.350 -0.001 0.000 0.250 225 T C 0.876 175.563 174.700 -0.022 0.000 1.081 225 T CA 0.576 62.653 62.100 -0.038 0.000 1.040 225 T CB -0.029 68.799 68.868 -0.066 0.000 0.962 225 T HN 0.611 nan 8.240 nan 0.000 0.506 226 G N 0.529 109.322 108.800 -0.011 0.000 2.712 226 G HA2 -0.102 3.858 3.960 -0.001 0.000 0.686 226 G HA3 -0.102 3.858 3.960 -0.001 0.000 0.686 226 G C 0.109 175.014 174.900 0.007 0.000 1.181 226 G CA -0.234 44.867 45.100 0.001 0.000 0.762 226 G HN 0.284 nan 8.290 nan 0.000 0.641 227 L N 0.894 122.128 121.223 0.019 0.000 2.083 227 L HA -0.058 4.281 4.340 -0.001 0.000 0.209 227 L C 3.008 179.896 176.870 0.029 0.000 1.083 227 L CA 2.580 57.437 54.840 0.028 0.000 0.752 227 L CB -0.270 41.809 42.059 0.033 0.000 0.899 227 L HN 0.880 nan 8.230 nan 0.000 0.433 228 K N -0.070 120.345 120.400 0.025 0.000 2.009 228 K HA -0.240 4.080 4.320 -0.001 0.000 0.210 228 K C 1.614 178.227 176.600 0.021 0.000 1.049 228 K CA 2.136 58.438 56.287 0.024 0.000 0.929 228 K CB -0.042 32.470 32.500 0.019 0.000 0.714 228 K HN 0.262 nan 8.250 nan 0.000 0.440 229 D N 0.232 120.638 120.400 0.010 0.000 2.144 229 D HA -0.102 4.537 4.640 -0.001 0.000 0.200 229 D C 1.791 178.099 176.300 0.014 0.000 0.978 229 D CA 1.232 55.233 54.000 0.002 0.000 0.833 229 D CB -0.223 40.565 40.800 -0.020 0.000 0.961 229 D HN 0.398 nan 8.370 nan 0.000 0.470 230 A N 0.607 123.442 122.820 0.025 0.000 1.902 230 A HA -0.142 4.177 4.320 -0.001 0.000 0.217 230 A C 2.521 180.203 177.584 0.164 0.000 1.181 230 A CA 1.251 53.341 52.037 0.088 0.000 0.623 230 A CB -0.743 18.314 19.000 0.094 0.000 0.818 230 A HN 0.145 nan 8.150 nan 0.000 0.443 231 V N -0.211 119.757 119.914 0.089 0.000 2.307 231 V HA -0.217 3.903 4.120 -0.001 0.000 0.245 231 V C 3.078 179.209 176.094 0.062 0.000 1.045 231 V CA 1.888 64.227 62.300 0.065 0.000 1.024 231 V CB -1.252 30.590 31.823 0.033 0.000 0.651 231 V HN 0.618 nan 8.190 nan 0.000 0.449 232 A N -0.098 122.752 122.820 0.050 0.000 1.908 232 A HA -0.307 4.013 4.320 -0.001 0.000 0.218 232 A C 2.195 179.811 177.584 0.054 0.000 1.181 232 A CA 2.314 54.374 52.037 0.038 0.000 0.627 232 A CB -0.550 18.465 19.000 0.025 0.000 0.818 232 A HN 0.605 nan 8.150 nan 0.000 0.445 233 E N -1.020 119.229 120.200 0.082 0.000 2.051 233 E HA -0.215 4.134 4.350 -0.001 0.000 0.192 233 E C 1.914 178.620 176.600 0.177 0.000 0.991 233 E CA 1.737 58.204 56.400 0.112 0.000 0.799 233 E CB -0.285 29.465 29.700 0.084 0.000 0.748 233 E HN 0.473 nan 8.360 nan 0.000 0.449 234 M N 0.580 120.317 119.600 0.229 0.000 2.117 234 M HA -0.121 4.358 4.480 -0.001 0.000 0.262 234 M C 1.948 178.250 176.300 0.002 0.000 1.065 234 M CA 1.767 57.090 55.300 0.037 0.000 1.114 234 M CB -0.252 32.277 32.600 -0.119 0.000 1.361 234 M HN -0.054 nan 8.290 nan 0.000 0.408 235 K N -0.146 120.262 120.400 0.014 0.000 2.057 235 K HA -0.152 4.168 4.320 -0.001 0.000 0.207 235 K C 2.211 178.814 176.600 0.005 0.000 1.049 235 K CA 1.758 58.044 56.287 -0.002 0.000 0.931 235 K CB -0.424 32.076 32.500 0.001 0.000 0.714 235 K HN 0.440 nan 8.250 nan 0.000 0.440 236 R N 0.048 120.560 120.500 0.020 0.000 2.081 236 R HA -0.075 4.265 4.340 -0.001 0.000 0.235 236 R C 2.168 178.478 176.300 0.016 0.000 1.131 236 R CA 1.594 57.705 56.100 0.018 0.000 0.960 236 R CB -0.317 29.997 30.300 0.023 0.000 0.856 236 R HN 0.220 nan 8.270 nan 0.000 0.436 237 L N 0.118 121.357 121.223 0.025 0.000 2.046 237 L HA -0.199 4.140 4.340 -0.001 0.000 0.208 237 L C 2.648 179.521 176.870 0.004 0.000 1.077 237 L CA 1.466 56.318 54.840 0.020 0.000 0.747 237 L CB -0.333 41.745 42.059 0.031 0.000 0.896 237 L HN 0.309 nan 8.230 nan 0.000 0.432 238 M N -0.619 118.976 119.600 -0.008 0.000 2.117 238 M HA -0.220 4.259 4.480 -0.001 0.000 0.262 238 M C 2.236 178.529 176.300 -0.011 0.000 1.065 238 M CA 1.719 57.009 55.300 -0.016 0.000 1.114 238 M CB -0.319 32.263 32.600 -0.030 0.000 1.361 238 M HN 0.218 nan 8.290 nan 0.000 0.408 239 L N -0.506 120.713 121.223 -0.008 0.000 2.141 239 L HA -0.156 4.183 4.340 -0.001 0.000 0.209 239 L C 2.191 179.061 176.870 -0.001 0.000 1.094 239 L CA 1.265 56.101 54.840 -0.006 0.000 0.763 239 L CB -0.866 41.190 42.059 -0.005 0.000 0.908 239 L HN 0.390 nan 8.230 nan 0.000 0.437 240 E N 0.561 120.763 120.200 0.003 0.000 2.077 240 E HA -0.213 4.137 4.350 -0.001 0.000 0.193 240 E C 2.329 178.933 176.600 0.007 0.000 0.989 240 E CA 1.208 57.612 56.400 0.007 0.000 0.800 240 E CB -0.105 29.601 29.700 0.011 0.000 0.746 240 E HN 0.483 nan 8.360 nan 0.000 0.452 241 A N 1.533 124.356 122.820 0.006 0.000 1.908 241 A HA -0.163 4.156 4.320 -0.001 0.000 0.218 241 A C 1.992 179.577 177.584 0.002 0.000 1.181 241 A CA 1.137 53.178 52.037 0.006 0.000 0.627 241 A CB -0.267 18.735 19.000 0.004 0.000 0.818 241 A HN 0.031 nan 8.150 nan 0.000 0.445 242 R N 0.081 120.580 120.500 -0.002 0.000 2.323 242 R HA 0.042 4.382 4.340 -0.001 0.000 0.198 242 R C 1.048 177.348 176.300 0.000 0.000 0.988 242 R CA 0.574 56.673 56.100 -0.003 0.000 1.041 242 R CB -0.628 29.668 30.300 -0.007 0.000 0.926 242 R HN 0.476 nan 8.270 nan 0.000 0.476 243 G N 0.000 108.801 108.800 0.002 0.000 5.446 243 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 243 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 243 G CA 0.000 45.102 45.100 0.003 0.000 0.502 243 G HN 0.000 nan 8.290 nan 0.000 0.925