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 1ixo_1_A DATA FIRST_RESID 2 DATA SEQUENCE AELLLGVNID HIATLRNARG TAYPDPVQAA FIAEQAGADG ITVHLREDRR DATA SEQUENCE HITDRDVRIL RQTLDTRMNL EMAVTEEMLA IAVETKPHFC CLVPEXXXXX DATA SEQUENCE XXEGGLDVAG 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 0.000 177.568 177.584 -0.027 0.000 1.274 2 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 2 A CB 0.000 19.003 19.000 0.004 0.000 0.831 3 E N 0.448 120.627 120.200 -0.036 0.000 2.437 3 E HA 0.177 4.493 4.350 -0.058 0.000 0.263 3 E C -0.560 175.990 176.600 -0.085 0.000 1.030 3 E CA -0.264 56.107 56.400 -0.048 0.000 0.934 3 E CB 0.392 30.067 29.700 -0.042 0.000 0.943 3 E HN 0.593 nan 8.360 nan 0.000 0.444 4 L N 5.678 126.855 121.223 -0.076 0.000 2.455 4 L HA 0.137 4.442 4.340 -0.058 0.000 0.272 4 L C -0.384 176.417 176.870 -0.116 0.000 1.174 4 L CA -0.126 54.656 54.840 -0.096 0.000 0.869 4 L CB 0.244 42.267 42.059 -0.061 0.000 1.130 4 L HN 0.570 nan 8.230 nan 0.000 0.474 5 L N 5.439 126.560 121.223 -0.170 0.000 2.399 5 L HA 0.450 4.755 4.340 -0.058 0.000 0.265 5 L C -0.269 176.537 176.870 -0.106 0.000 1.089 5 L CA -0.600 54.152 54.840 -0.147 0.000 0.802 5 L CB 1.590 43.527 42.059 -0.203 0.000 1.180 5 L HN 0.543 nan 8.230 nan 0.000 0.454 6 L N 0.934 122.105 121.223 -0.088 0.000 2.349 6 L HA 0.621 4.926 4.340 -0.058 0.000 0.278 6 L C -0.325 176.498 176.870 -0.079 0.000 0.996 6 L CA -0.281 54.512 54.840 -0.078 0.000 0.825 6 L CB 1.615 43.633 42.059 -0.068 0.000 1.243 6 L HN 0.689 nan 8.230 nan 0.000 0.412 7 G N 4.337 113.086 108.800 -0.086 0.000 2.368 7 G HA2 0.518 4.443 3.960 -0.058 0.000 0.320 7 G HA3 0.518 4.443 3.960 -0.058 0.000 0.320 7 G C -0.996 173.853 174.900 -0.085 0.000 1.158 7 G CA -0.297 44.749 45.100 -0.090 0.000 0.912 7 G HN 0.368 nan 8.290 nan 0.000 0.456 8 V N 3.660 123.529 119.914 -0.075 0.000 2.370 8 V HA 0.232 4.317 4.120 -0.058 0.000 0.279 8 V C 0.017 176.060 176.094 -0.085 0.000 1.029 8 V CA -1.180 61.075 62.300 -0.076 0.000 0.870 8 V CB 1.384 33.175 31.823 -0.055 0.000 0.984 8 V HN 0.746 nan 8.190 nan 0.000 0.451 9 N N 5.338 123.971 118.700 -0.111 0.000 2.408 9 N HA 0.235 4.940 4.740 -0.058 0.000 0.257 9 N C 0.522 175.953 175.510 -0.131 0.000 1.064 9 N CA -0.389 52.581 53.050 -0.132 0.000 0.952 9 N CB 1.278 39.652 38.487 -0.187 0.000 1.093 9 N HN 0.764 nan 8.380 nan 0.000 0.490 10 I N -0.193 120.317 120.570 -0.100 0.000 3.861 10 I HA 0.200 4.335 4.170 -0.058 0.000 0.329 10 I C 0.283 176.347 176.117 -0.089 0.000 1.321 10 I CA -0.327 60.929 61.300 -0.074 0.000 1.126 10 I CB 0.131 38.108 38.000 -0.038 0.000 1.018 10 I HN 0.121 nan 8.210 nan 0.000 0.407 11 D N 2.017 122.311 120.400 -0.178 0.000 2.149 11 D HA -0.234 4.371 4.640 -0.058 0.000 0.194 11 D C 1.687 177.914 176.300 -0.122 0.000 1.001 11 D CA 1.840 55.633 54.000 -0.346 0.000 0.849 11 D CB -0.296 40.129 40.800 -0.626 0.000 0.939 11 D HN 0.526 nan 8.370 nan 0.000 0.449 12 H N -0.240 118.717 119.070 -0.188 0.000 2.559 12 H HA 0.050 4.634 4.556 0.047 0.000 0.273 12 H C 1.940 177.252 175.328 -0.028 0.000 1.000 12 H CA -0.048 55.957 56.048 -0.070 0.000 1.195 12 H CB 0.001 29.780 29.762 0.029 0.000 1.368 12 H HN 0.173 nan 8.280 nan 0.000 0.592 13 I N 0.092 120.710 120.570 0.081 0.000 2.286 13 I HA -0.139 3.996 4.170 -0.058 0.000 0.245 13 I C 2.428 178.575 176.117 0.050 0.000 1.104 13 I CA 1.096 62.430 61.300 0.058 0.000 1.397 13 I CB -1.169 36.855 38.000 0.041 0.000 1.072 13 I HN 0.191 nan 8.210 nan 0.000 0.417 14 A N 0.357 123.202 122.820 0.041 0.000 1.930 14 A HA -0.169 4.116 4.320 -0.058 0.000 0.217 14 A C 2.398 180.022 177.584 0.065 0.000 1.175 14 A CA 2.148 54.220 52.037 0.058 0.000 0.627 14 A CB -1.000 18.056 19.000 0.093 0.000 0.815 14 A HN 0.390 nan 8.150 nan 0.000 0.443 15 T N 0.183 114.771 114.554 0.056 0.000 2.684 15 T HA -0.167 4.148 4.350 -0.058 0.000 0.267 15 T C 1.792 176.491 174.700 -0.003 0.000 1.036 15 T CA 1.652 63.760 62.100 0.012 0.000 1.148 15 T CB -0.352 68.438 68.868 -0.130 0.000 0.863 15 T HN 0.285 nan 8.240 nan 0.000 0.436 16 L N 1.200 122.429 121.223 0.010 0.000 2.141 16 L HA 0.080 4.386 4.340 -0.058 0.000 0.209 16 L C 2.441 179.317 176.870 0.011 0.000 1.094 16 L CA 1.607 56.459 54.840 0.018 0.000 0.763 16 L CB -0.644 41.440 42.059 0.042 0.000 0.908 16 L HN 0.106 nan 8.230 nan 0.000 0.437 17 R N -0.720 119.785 120.500 0.007 0.000 2.062 17 R HA -0.123 4.183 4.340 -0.058 0.000 0.229 17 R C 1.682 177.949 176.300 -0.056 0.000 1.128 17 R CA 1.490 57.569 56.100 -0.034 0.000 0.960 17 R CB -0.173 30.113 30.300 -0.022 0.000 0.855 17 R HN 0.371 nan 8.270 nan 0.000 0.432 18 N N 0.742 119.427 118.700 -0.025 0.000 2.573 18 N HA -0.068 4.638 4.740 -0.058 0.000 0.187 18 N C 0.996 176.485 175.510 -0.035 0.000 1.107 18 N CA 0.975 54.007 53.050 -0.030 0.000 0.918 18 N CB -0.009 38.472 38.487 -0.010 0.000 0.966 18 N HN 0.305 nan 8.380 nan 0.000 0.448 19 A N -0.467 122.335 122.820 -0.031 0.000 2.239 19 A HA 0.106 4.391 4.320 -0.058 0.000 0.209 19 A C 2.004 179.568 177.584 -0.033 0.000 1.171 19 A CA 0.899 52.920 52.037 -0.026 0.000 0.768 19 A CB 0.077 19.067 19.000 -0.015 0.000 0.790 19 A HN 0.013 nan 8.150 nan 0.000 0.478 20 R N -3.278 117.189 120.500 -0.056 0.000 2.612 20 R HA 0.260 4.565 4.340 -0.058 0.000 0.260 20 R C 1.233 177.481 176.300 -0.086 0.000 0.943 20 R CA 0.984 57.043 56.100 -0.068 0.000 1.036 20 R CB 0.313 30.562 30.300 -0.085 0.000 1.520 20 R HN 0.700 nan 8.270 nan 0.000 0.563 21 G N 0.080 108.823 108.800 -0.095 0.000 2.253 21 G HA2 -0.350 3.575 3.960 -0.058 0.000 0.251 21 G HA3 -0.350 3.575 3.960 -0.058 0.000 0.251 21 G C 0.473 175.295 174.900 -0.129 0.000 0.998 21 G CA 0.687 45.734 45.100 -0.088 0.000 0.621 21 G HN 0.530 nan 8.290 nan 0.000 0.524 22 T N -1.555 112.867 114.554 -0.219 0.000 2.667 22 T HA 0.621 4.936 4.350 -0.058 0.000 0.305 22 T C 1.529 176.027 174.700 -0.338 0.000 1.022 22 T CA 0.655 62.540 62.100 -0.358 0.000 0.995 22 T CB 1.572 69.968 68.868 -0.787 0.000 1.026 22 T HN 1.445 nan 8.240 nan 0.000 0.527 23 A N -0.053 122.570 122.820 -0.329 0.000 2.267 23 A HA 0.366 4.652 4.320 -0.058 0.000 0.213 23 A C 0.292 177.819 177.584 -0.095 0.000 1.192 23 A CA -0.372 51.578 52.037 -0.144 0.000 0.851 23 A CB -0.540 18.447 19.000 -0.022 0.000 0.881 23 A HN 0.850 nan 8.150 nan 0.000 0.494 24 Y N -1.028 119.283 120.300 0.018 0.000 2.487 24 Y HA 0.759 5.274 4.550 -0.059 0.000 0.337 24 Y C -2.951 172.960 175.900 0.019 0.000 1.076 24 Y CA -4.459 53.653 58.100 0.020 0.000 1.115 24 Y CB 0.436 38.906 38.460 0.017 0.000 1.235 24 Y HN -0.091 nan 8.280 nan 0.000 0.468 25 P HA 0.066 nan 4.420 nan 0.000 0.277 25 P C -0.989 176.382 177.300 0.119 0.000 1.240 25 P CA -0.133 63.085 63.100 0.196 0.000 0.798 25 P CB 1.454 33.235 31.700 0.136 0.000 0.979 26 D N 2.406 122.876 120.400 0.115 0.000 2.280 26 D HA 0.181 4.786 4.640 -0.058 0.000 0.243 26 D C -1.619 174.725 176.300 0.073 0.000 1.129 26 D CA -2.234 51.817 54.000 0.086 0.000 0.848 26 D CB 1.156 42.013 40.800 0.096 0.000 1.107 26 D HN 0.073 nan 8.370 nan 0.000 0.471 27 P HA -0.131 nan 4.420 nan 0.000 0.219 27 P C 1.486 178.807 177.300 0.034 0.000 1.146 27 P CA 0.497 63.619 63.100 0.037 0.000 0.808 27 P CB 0.440 32.155 31.700 0.025 0.000 0.779 28 V N -0.165 119.778 119.914 0.048 0.000 2.407 28 V HA -0.266 3.819 4.120 -0.058 0.000 0.248 28 V C 2.651 178.830 176.094 0.142 0.000 1.055 28 V CA 1.899 64.228 62.300 0.049 0.000 1.049 28 V CB -1.205 30.667 31.823 0.083 0.000 0.662 28 V HN 0.217 nan 8.190 nan 0.000 0.455 29 Q N 0.259 120.164 119.800 0.176 0.000 2.020 29 Q HA -0.171 4.135 4.340 -0.058 0.000 0.198 29 Q C 2.323 178.436 176.000 0.188 0.000 0.974 29 Q CA 1.810 57.752 55.803 0.232 0.000 0.829 29 Q CB -0.326 28.497 28.738 0.140 0.000 0.894 29 Q HN 0.571 nan 8.270 nan 0.000 0.433 30 A N 1.066 123.951 122.820 0.108 0.000 1.917 30 A HA -0.226 4.060 4.320 -0.058 0.000 0.219 30 A C 2.304 179.923 177.584 0.058 0.000 1.182 30 A CA 2.016 54.096 52.037 0.073 0.000 0.633 30 A CB -1.112 17.915 19.000 0.045 0.000 0.819 30 A HN 0.602 nan 8.150 nan 0.000 0.448 31 A N -1.322 121.512 122.820 0.022 0.000 1.902 31 A HA -0.004 4.281 4.320 -0.058 0.000 0.217 31 A C 1.948 179.521 177.584 -0.019 0.000 1.181 31 A CA 1.577 53.586 52.037 -0.047 0.000 0.623 31 A CB -0.734 18.179 19.000 -0.145 0.000 0.818 31 A HN 0.456 nan 8.150 nan 0.000 0.443 32 F N 0.023 119.977 119.950 0.005 0.000 2.102 32 F HA -0.143 4.348 4.527 -0.059 0.000 0.298 32 F C 2.174 177.975 175.800 0.002 0.000 1.105 32 F CA 1.486 59.488 58.000 0.004 0.000 1.239 32 F CB -0.461 38.543 39.000 0.006 0.000 0.991 32 F HN 0.126 nan 8.300 nan 0.000 0.474 33 I N -0.433 120.260 120.570 0.205 0.000 2.142 33 I HA -0.339 3.796 4.170 -0.058 0.000 0.240 33 I C 2.647 178.808 176.117 0.074 0.000 1.078 33 I CA 1.360 62.726 61.300 0.110 0.000 1.343 33 I CB -0.870 37.178 38.000 0.080 0.000 1.046 33 I HN 0.096 nan 8.210 nan 0.000 0.405 34 A N 0.391 123.244 122.820 0.055 0.000 1.883 34 A HA -0.245 4.040 4.320 -0.058 0.000 0.217 34 A C 2.193 179.790 177.584 0.021 0.000 1.186 34 A CA 1.837 53.890 52.037 0.026 0.000 0.624 34 A CB -0.707 18.296 19.000 0.005 0.000 0.822 34 A HN 0.476 nan 8.150 nan 0.000 0.444 35 E N -0.623 119.591 120.200 0.025 0.000 2.204 35 E HA -0.204 4.112 4.350 -0.058 0.000 0.195 35 E C 1.730 178.352 176.600 0.036 0.000 0.990 35 E CA 1.200 57.611 56.400 0.018 0.000 0.821 35 E CB -0.113 29.591 29.700 0.007 0.000 0.750 35 E HN 0.742 nan 8.360 nan 0.000 0.477 36 Q N -0.988 118.847 119.800 0.057 0.000 2.319 36 Q HA 0.193 4.498 4.340 -0.058 0.000 0.202 36 Q C 0.708 176.728 176.000 0.032 0.000 0.896 36 Q CA 0.093 55.925 55.803 0.050 0.000 0.942 36 Q CB 1.027 29.805 28.738 0.067 0.000 1.083 36 Q HN 0.103 nan 8.270 nan 0.000 0.510 37 A N -0.825 122.011 122.820 0.027 0.000 2.589 37 A HA 0.573 4.859 4.320 -0.058 0.000 0.283 37 A C 1.005 178.596 177.584 0.012 0.000 1.187 37 A CA 0.330 52.380 52.037 0.020 0.000 0.957 37 A CB 0.421 19.436 19.000 0.025 0.000 1.175 37 A HN 0.292 nan 8.150 nan 0.000 0.532 38 G N -1.564 107.239 108.800 0.005 0.000 2.296 38 G HA2 0.228 4.154 3.960 -0.058 0.000 0.188 38 G HA3 0.228 4.154 3.960 -0.058 0.000 0.188 38 G C 0.440 175.330 174.900 -0.018 0.000 1.000 38 G CA -0.066 45.030 45.100 -0.006 0.000 0.672 38 G HN 1.529 nan 8.290 nan 0.000 0.483 39 A N 0.635 123.446 122.820 -0.015 0.000 2.409 39 A HA 0.593 4.879 4.320 -0.058 0.000 0.262 39 A C 0.795 178.361 177.584 -0.030 0.000 1.113 39 A CA 0.573 52.593 52.037 -0.028 0.000 0.790 39 A CB 0.348 19.332 19.000 -0.027 0.000 1.046 39 A HN 0.172 nan 8.150 nan 0.000 0.496 40 D N 1.445 121.820 120.400 -0.042 0.000 2.379 40 D HA 0.232 4.837 4.640 -0.058 0.000 0.208 40 D C 0.707 176.984 176.300 -0.038 0.000 1.065 40 D CA 1.179 55.155 54.000 -0.039 0.000 0.848 40 D CB 0.826 41.596 40.800 -0.051 0.000 0.949 40 D HN 0.709 nan 8.370 nan 0.000 0.509 41 G N 0.331 109.105 108.800 -0.045 0.000 2.673 41 G HA2 0.486 4.411 3.960 -0.058 0.000 0.292 41 G HA3 0.486 4.411 3.960 -0.058 0.000 0.292 41 G C -1.570 173.302 174.900 -0.047 0.000 1.450 41 G CA -0.482 44.596 45.100 -0.038 0.000 0.837 41 G HN -0.110 nan 8.290 nan 0.000 0.505 42 I N 0.803 121.350 120.570 -0.039 0.000 2.509 42 I HA 0.536 4.671 4.170 -0.058 0.000 0.293 42 I C -0.248 175.845 176.117 -0.040 0.000 1.020 42 I CA -0.580 60.691 61.300 -0.048 0.000 1.088 42 I CB 1.847 39.813 38.000 -0.056 0.000 1.267 42 I HN 0.342 nan 8.210 nan 0.000 0.430 43 T N 5.659 120.180 114.554 -0.055 0.000 2.824 43 T HA 0.660 4.976 4.350 -0.058 0.000 0.282 43 T C -0.299 174.373 174.700 -0.048 0.000 0.993 43 T CA -0.526 61.541 62.100 -0.056 0.000 0.967 43 T CB 1.947 70.761 68.868 -0.090 0.000 0.960 43 T HN 0.421 nan 8.240 nan 0.000 0.441 44 V N 0.945 120.851 119.914 -0.013 0.000 2.789 44 V HA 0.588 4.673 4.120 -0.058 0.000 0.311 44 V C -0.814 175.343 176.094 0.105 0.000 1.073 44 V CA -1.054 61.262 62.300 0.027 0.000 0.921 44 V CB 1.909 33.755 31.823 0.039 0.000 1.009 44 V HN 1.033 nan 8.190 nan 0.000 0.426 45 H N 3.902 122.998 119.070 0.044 0.000 2.595 45 H HA 0.529 5.053 4.556 -0.053 0.000 0.313 45 H C -1.005 174.414 175.328 0.152 0.000 1.023 45 H CA -0.913 55.188 56.048 0.088 0.000 1.218 45 H CB 1.559 31.381 29.762 0.099 0.000 1.403 45 H HN 0.780 nan 8.280 nan 0.000 0.477 46 L N 7.028 128.447 121.223 0.326 0.000 2.342 46 L HA 0.273 4.578 4.340 -0.058 0.000 0.285 46 L C -0.105 176.784 176.870 0.033 0.000 1.095 46 L CA -0.170 54.749 54.840 0.131 0.000 0.843 46 L CB -0.036 42.083 42.059 0.100 0.000 1.201 46 L HN 0.700 nan 8.230 nan 0.000 0.445 47 R N 3.186 123.564 120.500 -0.204 0.000 2.457 47 R HA 0.141 4.447 4.340 -0.058 0.000 0.284 47 R C 0.921 177.136 176.300 -0.142 0.000 1.024 47 R CA -0.605 55.325 56.100 -0.283 0.000 1.025 47 R CB 1.177 31.187 30.300 -0.483 0.000 1.063 47 R HN 0.590 nan 8.270 nan 0.000 0.493 48 E N 1.468 121.616 120.200 -0.087 0.000 2.160 48 E HA -0.238 4.078 4.350 -0.058 0.000 0.195 48 E C 0.577 177.135 176.600 -0.070 0.000 0.991 48 E CA 1.809 58.178 56.400 -0.053 0.000 0.810 48 E CB -0.000 29.683 29.700 -0.027 0.000 0.742 48 E HN 0.658 nan 8.360 nan 0.000 0.466 49 D N -0.231 120.109 120.400 -0.101 0.000 2.349 49 D HA -0.066 4.539 4.640 -0.058 0.000 0.224 49 D C 0.191 176.420 176.300 -0.118 0.000 1.029 49 D CA -0.094 53.847 54.000 -0.098 0.000 0.879 49 D CB 0.110 40.849 40.800 -0.102 0.000 0.906 49 D HN -0.151 nan 8.370 nan 0.000 0.528 50 R N 0.074 120.485 120.500 -0.148 0.000 3.416 50 R HA -0.219 4.087 4.340 -0.058 0.000 0.263 50 R C 1.245 177.438 176.300 -0.178 0.000 1.053 50 R CA 0.461 56.472 56.100 -0.148 0.000 0.705 50 R CB -1.932 28.322 30.300 -0.078 0.000 1.124 50 R HN 0.331 nan 8.270 nan 0.000 0.444 51 R N 1.587 121.917 120.500 -0.283 0.000 2.094 51 R HA -0.205 4.101 4.340 -0.058 0.000 0.239 51 R C 1.560 177.760 176.300 -0.167 0.000 1.137 51 R CA 2.867 58.815 56.100 -0.253 0.000 0.943 51 R CB -0.068 30.032 30.300 -0.333 0.000 0.850 51 R HN 0.776 nan 8.270 nan 0.000 0.433 52 H N -1.705 117.335 119.070 -0.050 0.000 2.772 52 H HA 0.341 4.846 4.556 -0.084 0.000 0.222 52 H C 0.614 175.931 175.328 -0.017 0.000 1.135 52 H CA -0.622 55.410 56.048 -0.028 0.000 1.513 52 H CB -0.570 29.191 29.762 -0.002 0.000 1.377 52 H HN -0.100 nan 8.280 nan 0.000 0.524 53 I N 3.990 124.844 120.570 0.472 0.000 2.683 53 I HA 0.092 4.227 4.170 -0.058 0.000 0.286 53 I C 0.750 176.918 176.117 0.085 0.000 1.175 53 I CA 0.525 61.964 61.300 0.232 0.000 1.429 53 I CB 0.162 38.317 38.000 0.259 0.000 1.371 53 I HN 0.724 nan 8.210 nan 0.000 0.569 54 T N 1.297 115.881 114.554 0.051 0.000 2.938 54 T HA 0.346 4.662 4.350 -0.058 0.000 0.285 54 T C 0.766 175.477 174.700 0.019 0.000 1.028 54 T CA -0.721 61.390 62.100 0.018 0.000 1.005 54 T CB 1.691 70.564 68.868 0.008 0.000 1.157 54 T HN 0.425 nan 8.240 nan 0.000 0.550 55 D N -0.402 120.003 120.400 0.009 0.000 2.178 55 D HA -0.076 4.529 4.640 -0.058 0.000 0.201 55 D C 2.032 178.338 176.300 0.011 0.000 0.980 55 D CA 0.862 54.868 54.000 0.010 0.000 0.842 55 D CB -0.166 40.636 40.800 0.005 0.000 0.948 55 D HN 0.541 nan 8.370 nan 0.000 0.472 56 R N 0.790 121.296 120.500 0.011 0.000 2.073 56 R HA -0.136 4.169 4.340 -0.058 0.000 0.234 56 R C 1.218 177.527 176.300 0.015 0.000 1.134 56 R CA 1.396 57.503 56.100 0.012 0.000 0.952 56 R CB -0.073 30.234 30.300 0.011 0.000 0.850 56 R HN 0.082 nan 8.270 nan 0.000 0.433 57 D N 0.270 120.681 120.400 0.019 0.000 2.103 57 D HA -0.160 4.446 4.640 -0.058 0.000 0.190 57 D C 2.032 178.340 176.300 0.013 0.000 0.997 57 D CA 1.557 55.568 54.000 0.020 0.000 0.833 57 D CB -0.442 40.376 40.800 0.030 0.000 0.961 57 D HN 0.110 nan 8.370 nan 0.000 0.447 58 V N 1.038 120.963 119.914 0.018 0.000 2.332 58 V HA -0.259 3.826 4.120 -0.058 0.000 0.248 58 V C 2.595 178.693 176.094 0.006 0.000 1.055 58 V CA 1.916 64.224 62.300 0.014 0.000 1.038 58 V CB -0.551 31.285 31.823 0.022 0.000 0.651 58 V HN 0.139 nan 8.190 nan 0.000 0.450 59 R N 0.064 120.569 120.500 0.008 0.000 2.073 59 R HA -0.139 4.167 4.340 -0.058 0.000 0.234 59 R C 2.234 178.536 176.300 0.003 0.000 1.134 59 R CA 1.967 58.070 56.100 0.006 0.000 0.952 59 R CB -0.305 30.000 30.300 0.008 0.000 0.850 59 R HN 0.492 nan 8.270 nan 0.000 0.433 60 I N 0.398 120.971 120.570 0.005 0.000 2.233 60 I HA -0.234 3.901 4.170 -0.058 0.000 0.243 60 I C 1.966 178.073 176.117 -0.017 0.000 1.093 60 I CA 0.449 61.751 61.300 0.004 0.000 1.380 60 I CB -0.249 37.761 38.000 0.017 0.000 1.067 60 I HN 0.191 nan 8.210 nan 0.000 0.413 61 L N 0.856 122.061 121.223 -0.029 0.000 2.043 61 L HA -0.229 4.076 4.340 -0.058 0.000 0.212 61 L C 2.593 179.426 176.870 -0.061 0.000 1.075 61 L CA 1.738 56.539 54.840 -0.064 0.000 0.752 61 L CB -1.206 40.825 42.059 -0.047 0.000 0.891 61 L HN 0.183 nan 8.230 nan 0.000 0.432 62 R N -0.309 120.173 120.500 -0.030 0.000 2.159 62 R HA -0.164 4.141 4.340 -0.058 0.000 0.237 62 R C 2.092 178.378 176.300 -0.024 0.000 1.131 62 R CA 1.448 57.535 56.100 -0.021 0.000 0.982 62 R CB -0.140 30.155 30.300 -0.008 0.000 0.868 62 R HN 0.538 nan 8.270 nan 0.000 0.453 63 Q N -1.930 117.856 119.800 -0.024 0.000 2.396 63 Q HA 0.058 4.364 4.340 -0.058 0.000 0.209 63 Q C 1.099 177.084 176.000 -0.024 0.000 0.906 63 Q CA 1.287 57.082 55.803 -0.013 0.000 0.927 63 Q CB 0.875 29.616 28.738 0.005 0.000 1.069 63 Q HN 0.502 nan 8.270 nan 0.000 0.523 64 T N -2.608 111.900 114.554 -0.077 0.000 2.990 64 T HA 0.265 4.580 4.350 -0.058 0.000 0.250 64 T C 0.654 175.159 174.700 -0.325 0.000 1.041 64 T CA -0.320 61.686 62.100 -0.157 0.000 1.010 64 T CB 0.100 68.845 68.868 -0.205 0.000 1.003 64 T HN -0.033 nan 8.240 nan 0.000 0.499 65 L N 2.427 123.505 121.223 -0.241 0.000 2.453 65 L HA 0.259 4.565 4.340 -0.058 0.000 0.272 65 L C 1.379 178.171 176.870 -0.131 0.000 1.182 65 L CA 0.004 54.709 54.840 -0.226 0.000 0.858 65 L CB 0.571 42.549 42.059 -0.135 0.000 1.120 65 L HN 0.149 nan 8.230 nan 0.000 0.474 66 D N -0.132 120.201 120.400 -0.110 0.000 2.346 66 D HA -0.068 4.537 4.640 -0.058 0.000 0.206 66 D C 1.314 177.596 176.300 -0.030 0.000 1.001 66 D CA 0.937 54.918 54.000 -0.031 0.000 0.871 66 D CB 0.523 41.334 40.800 0.019 0.000 0.943 66 D HN 0.759 nan 8.370 nan 0.000 0.518 67 T N -2.462 112.064 114.554 -0.047 0.000 2.124 67 T HA 0.479 4.794 4.350 -0.058 0.000 0.184 67 T C 0.011 174.678 174.700 -0.055 0.000 0.688 67 T CA -0.580 61.493 62.100 -0.045 0.000 1.680 67 T CB 0.386 69.231 68.868 -0.039 0.000 3.188 67 T HN 0.048 nan 8.240 nan 0.000 0.398 68 R N -0.393 120.081 120.500 -0.043 0.000 2.740 68 R HA 0.690 4.995 4.340 -0.058 0.000 0.273 68 R C -0.908 175.421 176.300 0.049 0.000 0.998 68 R CA -0.897 55.195 56.100 -0.014 0.000 0.900 68 R CB 1.321 31.548 30.300 -0.121 0.000 1.223 68 R HN 0.670 nan 8.270 nan 0.000 0.466 69 M N 1.929 121.578 119.600 0.080 0.000 2.277 69 M HA 0.392 4.838 4.480 -0.058 0.000 0.350 69 M C -0.986 175.403 176.300 0.148 0.000 1.180 69 M CA -0.413 54.932 55.300 0.075 0.000 1.103 69 M CB 1.323 33.947 32.600 0.041 0.000 1.577 69 M HN 0.783 nan 8.290 nan 0.000 0.459 70 N N 5.135 123.890 118.700 0.092 0.000 2.524 70 N HA 0.310 5.016 4.740 -0.058 0.000 0.261 70 N C -1.928 173.600 175.510 0.031 0.000 0.998 70 N CA -0.433 52.671 53.050 0.090 0.000 0.915 70 N CB 1.026 39.501 38.487 -0.019 0.000 1.187 70 N HN 0.835 nan 8.380 nan 0.000 0.507 71 L N 2.405 123.653 121.223 0.042 0.000 2.283 71 L HA 0.330 4.635 4.340 -0.058 0.000 0.287 71 L C 0.048 176.909 176.870 -0.016 0.000 1.073 71 L CA -0.367 54.486 54.840 0.022 0.000 0.822 71 L CB 0.434 42.512 42.059 0.032 0.000 1.186 71 L HN 0.598 nan 8.230 nan 0.000 0.436 72 E N 6.237 126.404 120.200 -0.055 0.000 2.229 72 E HA 0.443 4.759 4.350 -0.058 0.000 0.283 72 E C -0.648 175.840 176.600 -0.185 0.000 1.030 72 E CA -0.257 56.011 56.400 -0.219 0.000 0.836 72 E CB 0.926 30.386 29.700 -0.399 0.000 1.068 72 E HN 0.546 nan 8.360 nan 0.000 0.401 73 M N 1.310 120.812 119.600 -0.163 0.000 2.578 73 M HA 0.695 5.140 4.480 -0.058 0.000 0.276 73 M C -1.243 175.060 176.300 0.005 0.000 1.245 73 M CA -1.092 54.209 55.300 0.001 0.000 0.871 73 M CB 1.491 34.116 32.600 0.043 0.000 1.722 73 M HN 0.338 nan 8.290 nan 0.000 0.473 74 A N 1.019 123.886 122.820 0.078 0.000 2.272 74 A HA 0.685 4.971 4.320 -0.058 0.000 0.275 74 A C -0.076 177.535 177.584 0.045 0.000 1.096 74 A CA -0.732 51.344 52.037 0.065 0.000 0.822 74 A CB 0.626 19.676 19.000 0.083 0.000 1.088 74 A HN 0.773 nan 8.150 nan 0.000 0.495 75 V N 2.114 122.053 119.914 0.041 0.000 2.162 75 V HA 0.355 4.440 4.120 -0.058 0.000 0.255 75 V C 0.567 176.679 176.094 0.029 0.000 1.304 75 V CA 0.416 62.736 62.300 0.033 0.000 1.198 75 V CB -0.946 30.896 31.823 0.032 0.000 1.333 75 V HN 0.999 nan 8.190 nan 0.000 0.493 76 T N -1.225 113.345 114.554 0.028 0.000 2.916 76 T HA 0.480 4.795 4.350 -0.058 0.000 0.292 76 T C 0.762 175.473 174.700 0.018 0.000 1.055 76 T CA -0.499 61.615 62.100 0.022 0.000 1.009 76 T CB 2.451 71.333 68.868 0.023 0.000 1.118 76 T HN 0.258 nan 8.240 nan 0.000 0.497 77 E N 0.944 121.152 120.200 0.014 0.000 2.097 77 E HA -0.220 4.095 4.350 -0.058 0.000 0.196 77 E C 1.734 178.340 176.600 0.010 0.000 1.000 77 E CA 2.222 58.629 56.400 0.011 0.000 0.804 77 E CB -0.288 29.417 29.700 0.008 0.000 0.740 77 E HN 0.854 nan 8.360 nan 0.000 0.454 78 E N -0.803 119.403 120.200 0.011 0.000 2.012 78 E HA -0.232 4.083 4.350 -0.058 0.000 0.197 78 E C 1.917 178.525 176.600 0.013 0.000 1.007 78 E CA 1.821 58.227 56.400 0.010 0.000 0.816 78 E CB -0.138 29.568 29.700 0.009 0.000 0.762 78 E HN 0.236 nan 8.360 nan 0.000 0.451 79 M N 0.484 120.096 119.600 0.019 0.000 2.108 79 M HA -0.156 4.289 4.480 -0.058 0.000 0.261 79 M C 2.564 178.875 176.300 0.019 0.000 1.066 79 M CA 1.253 56.568 55.300 0.024 0.000 1.107 79 M CB -1.127 31.494 32.600 0.036 0.000 1.356 79 M HN 0.236 nan 8.290 nan 0.000 0.406 80 L N -0.199 121.033 121.223 0.016 0.000 2.042 80 L HA -0.194 4.111 4.340 -0.058 0.000 0.210 80 L C 2.735 179.609 176.870 0.007 0.000 1.076 80 L CA 1.282 56.129 54.840 0.012 0.000 0.749 80 L CB -0.859 41.207 42.059 0.011 0.000 0.893 80 L HN 0.295 nan 8.230 nan 0.000 0.432 81 A N 0.157 122.981 122.820 0.007 0.000 1.902 81 A HA -0.186 4.100 4.320 -0.058 0.000 0.217 81 A C 2.212 179.799 177.584 0.004 0.000 1.181 81 A CA 1.589 53.629 52.037 0.004 0.000 0.623 81 A CB -0.665 18.337 19.000 0.004 0.000 0.818 81 A HN 0.364 nan 8.150 nan 0.000 0.443 82 I N -0.311 120.264 120.570 0.007 0.000 2.226 82 I HA -0.277 3.859 4.170 -0.058 0.000 0.245 82 I C 3.001 179.122 176.117 0.007 0.000 1.100 82 I CA 0.997 62.302 61.300 0.008 0.000 1.374 82 I CB -0.417 37.591 38.000 0.013 0.000 1.057 82 I HN 0.369 nan 8.210 nan 0.000 0.413 83 A N 0.662 123.487 122.820 0.008 0.000 1.883 83 A HA -0.181 4.105 4.320 -0.058 0.000 0.217 83 A C 2.429 180.010 177.584 -0.005 0.000 1.186 83 A CA 2.032 54.071 52.037 0.004 0.000 0.624 83 A CB -1.072 17.932 19.000 0.006 0.000 0.822 83 A HN 0.246 nan 8.150 nan 0.000 0.444 84 V N 0.231 120.142 119.914 -0.006 0.000 2.332 84 V HA -0.275 3.810 4.120 -0.058 0.000 0.248 84 V C 2.626 178.713 176.094 -0.011 0.000 1.055 84 V CA 2.548 64.842 62.300 -0.011 0.000 1.038 84 V CB -0.818 31.000 31.823 -0.008 0.000 0.651 84 V HN 0.788 nan 8.190 nan 0.000 0.450 85 E N 0.680 120.876 120.200 -0.006 0.000 2.072 85 E HA -0.181 4.135 4.350 -0.058 0.000 0.191 85 E C 2.121 178.717 176.600 -0.006 0.000 0.985 85 E CA 2.142 58.538 56.400 -0.005 0.000 0.801 85 E CB -0.555 29.143 29.700 -0.002 0.000 0.750 85 E HN 0.552 nan 8.360 nan 0.000 0.452 86 T N 0.114 114.665 114.554 -0.004 0.000 2.904 86 T HA -0.051 4.265 4.350 -0.058 0.000 0.267 86 T C 0.352 175.046 174.700 -0.010 0.000 1.059 86 T CA 1.008 63.106 62.100 -0.004 0.000 1.137 86 T CB -0.224 68.646 68.868 0.002 0.000 0.879 86 T HN 0.134 nan 8.240 nan 0.000 0.467 87 K N 0.749 121.137 120.400 -0.019 0.000 3.148 87 K HA -0.110 4.175 4.320 -0.058 0.000 0.267 87 K C -2.849 173.729 176.600 -0.038 0.000 0.996 87 K CA 0.067 56.332 56.287 -0.036 0.000 0.737 87 K CB -1.434 31.044 32.500 -0.037 0.000 1.308 87 K HN 0.355 nan 8.250 nan 0.000 0.470 88 P HA -0.020 nan 4.420 nan 0.000 0.271 88 P C 0.574 177.848 177.300 -0.044 0.000 1.233 88 P CA -0.180 62.920 63.100 -0.000 0.000 0.789 88 P CB 0.616 32.329 31.700 0.022 0.000 0.951 89 H N 0.241 119.245 119.070 -0.111 0.000 2.363 89 H HA 0.112 4.633 4.556 -0.058 0.000 0.301 89 H C 0.019 175.054 175.328 -0.488 0.000 1.074 89 H CA 1.461 57.329 56.048 -0.300 0.000 1.354 89 H CB -0.032 29.543 29.762 -0.311 0.000 1.397 89 H HN 0.239 nan 8.280 nan 0.000 0.516 90 F N -1.287 118.689 119.950 0.044 0.000 2.593 90 F HA 0.451 4.943 4.527 -0.058 0.000 0.320 90 F C -0.714 175.050 175.800 -0.060 0.000 1.060 90 F CA -0.927 57.042 58.000 -0.052 0.000 0.940 90 F CB 1.596 40.537 39.000 -0.098 0.000 1.268 90 F HN -0.088 nan 8.300 nan 0.000 0.475 91 C N 1.727 121.120 119.300 0.155 0.000 2.481 91 C HA 0.581 5.006 4.460 -0.058 0.000 0.324 91 C C -0.953 174.062 174.990 0.043 0.000 1.170 91 C CA -1.091 57.966 59.018 0.065 0.000 1.361 91 C CB 0.423 28.184 27.740 0.036 0.000 1.977 91 C HN 0.919 nan 8.230 nan 0.000 0.459 92 C N 7.455 126.754 119.300 -0.001 0.000 2.271 92 C HA 0.625 5.050 4.460 -0.058 0.000 0.323 92 C C -0.291 174.685 174.990 -0.023 0.000 1.245 92 C CA -0.571 58.439 59.018 -0.013 0.000 1.548 92 C CB -1.178 26.528 27.740 -0.057 0.000 2.214 92 C HN 0.837 nan 8.230 nan 0.000 0.477 93 L N 7.440 128.679 121.223 0.027 0.000 2.319 93 L HA 0.626 4.931 4.340 -0.058 0.000 0.280 93 L C 0.416 177.325 176.870 0.065 0.000 1.099 93 L CA -0.043 54.815 54.840 0.029 0.000 0.828 93 L CB 0.739 42.825 42.059 0.045 0.000 1.150 93 L HN 0.632 nan 8.230 nan 0.000 0.442 94 V N 1.478 121.404 119.914 0.021 0.000 3.158 94 V HA 0.722 4.807 4.120 -0.058 0.000 0.311 94 V C -2.761 173.385 176.094 0.087 0.000 1.181 94 V CA -2.537 59.803 62.300 0.067 0.000 1.054 94 V CB 1.871 33.604 31.823 -0.150 0.000 1.085 94 V HN 0.451 nan 8.190 nan 0.000 0.446 95 P HA 0.306 nan 4.420 nan 0.000 0.277 95 P C -0.545 176.817 177.300 0.104 0.000 1.240 95 P CA -0.216 62.950 63.100 0.110 0.000 0.798 95 P CB 0.469 32.245 31.700 0.127 0.000 0.979 105 G N 0.714 109.633 108.800 0.198 0.000 2.425 105 G HA2 -0.101 3.824 3.960 -0.058 0.000 0.177 105 G HA3 -0.101 3.824 3.960 -0.058 0.000 0.177 105 G C 0.546 175.571 174.900 0.208 0.000 0.999 105 G CA -0.352 44.907 45.100 0.264 0.000 0.723 105 G HN 0.406 nan 8.290 nan 0.000 0.491 106 G N -0.194 108.644 108.800 0.063 0.000 2.599 106 G HA2 0.564 4.489 3.960 -0.058 0.000 0.264 106 G HA3 0.564 4.489 3.960 -0.058 0.000 0.264 106 G C 0.376 175.268 174.900 -0.015 0.000 1.200 106 G CA -0.624 44.373 45.100 -0.171 0.000 0.896 106 G HN 0.493 nan 8.290 nan 0.000 0.536 107 L N 0.165 121.380 121.223 -0.013 0.000 2.456 107 L HA 0.081 4.386 4.340 -0.058 0.000 0.272 107 L C 0.101 176.976 176.870 0.008 0.000 1.189 107 L CA -0.303 54.557 54.840 0.034 0.000 0.846 107 L CB 0.974 43.061 42.059 0.046 0.000 1.111 107 L HN 0.497 nan 8.230 nan 0.000 0.475 108 D N 2.611 123.023 120.400 0.021 0.000 2.494 108 D HA 0.144 4.749 4.640 -0.058 0.000 0.217 108 D C 0.656 176.965 176.300 0.015 0.000 1.153 108 D CA -0.300 53.709 54.000 0.014 0.000 0.954 108 D CB 0.962 41.773 40.800 0.019 0.000 1.034 108 D HN 0.195 nan 8.370 nan 0.000 0.518 109 V N 3.503 123.423 119.914 0.010 0.000 2.302 109 V HA -0.104 3.982 4.120 -0.058 0.000 0.243 109 V C 2.553 178.654 176.094 0.012 0.000 1.036 109 V CA 1.604 63.912 62.300 0.012 0.000 1.020 109 V CB -0.799 31.030 31.823 0.010 0.000 0.657 109 V HN 0.622 nan 8.190 nan 0.000 0.453 110 A N 0.650 123.477 122.820 0.012 0.000 1.997 110 A HA -0.165 4.120 4.320 -0.058 0.000 0.221 110 A C 2.149 179.740 177.584 0.012 0.000 1.172 110 A CA 2.083 54.128 52.037 0.014 0.000 0.645 110 A CB -0.933 18.076 19.000 0.015 0.000 0.813 110 A HN 0.599 nan 8.150 nan 0.000 0.454 111 G N -2.040 106.767 108.800 0.012 0.000 3.088 111 G HA2 0.323 4.248 3.960 -0.058 0.000 0.217 111 G HA3 0.323 4.248 3.960 -0.058 0.000 0.217 111 G C 0.605 175.512 174.900 0.013 0.000 1.159 111 G CA 0.292 45.399 45.100 0.012 0.000 0.760 111 G HN 0.596 nan 8.290 nan 0.000 0.550 112 Q N -0.343 119.465 119.800 0.013 0.000 2.275 112 Q HA 0.221 4.526 4.340 -0.058 0.000 0.314 112 Q C 1.153 177.161 176.000 0.013 0.000 0.851 112 Q CA -0.426 55.385 55.803 0.014 0.000 1.083 112 Q CB 0.616 29.364 28.738 0.017 0.000 1.341 112 Q HN 0.254 nan 8.270 nan 0.000 0.402 113 R N 0.641 121.148 120.500 0.012 0.000 2.117 113 R HA -0.178 4.127 4.340 -0.058 0.000 0.243 113 R C 1.099 177.405 176.300 0.010 0.000 1.143 113 R CA 1.801 57.907 56.100 0.011 0.000 0.968 113 R CB -0.022 30.284 30.300 0.009 0.000 0.863 113 R HN 0.340 nan 8.270 nan 0.000 0.444 114 D N 0.593 120.998 120.400 0.009 0.000 2.078 114 D HA -0.182 4.423 4.640 -0.058 0.000 0.193 114 D C 1.733 178.039 176.300 0.010 0.000 0.990 114 D CA 1.091 55.096 54.000 0.008 0.000 0.827 114 D CB -0.204 40.601 40.800 0.008 0.000 0.975 114 D HN 0.186 nan 8.370 nan 0.000 0.451 115 K N 0.242 120.649 120.400 0.011 0.000 2.001 115 K HA -0.164 4.122 4.320 -0.058 0.000 0.214 115 K C 2.089 178.698 176.600 0.015 0.000 1.050 115 K CA 1.267 57.562 56.287 0.013 0.000 0.934 115 K CB -0.023 32.486 32.500 0.016 0.000 0.718 115 K HN -0.032 nan 8.250 nan 0.000 0.443 116 M N 0.540 120.149 119.600 0.016 0.000 2.213 116 M HA -0.134 4.311 4.480 -0.058 0.000 0.263 116 M C 2.166 178.475 176.300 0.016 0.000 1.062 116 M CA 1.416 56.727 55.300 0.018 0.000 1.105 116 M CB -1.091 31.520 32.600 0.019 0.000 1.385 116 M HN 0.234 nan 8.290 nan 0.000 0.417 117 R N 0.488 120.995 120.500 0.012 0.000 2.075 117 R HA -0.145 4.160 4.340 -0.058 0.000 0.232 117 R C 1.585 177.890 176.300 0.008 0.000 1.126 117 R CA 1.542 57.648 56.100 0.009 0.000 0.963 117 R CB 0.020 30.323 30.300 0.006 0.000 0.858 117 R HN 0.290 nan 8.270 nan 0.000 0.435 118 D N 0.256 120.661 120.400 0.008 0.000 2.117 118 D HA -0.107 4.499 4.640 -0.058 0.000 0.198 118 D C 1.731 178.035 176.300 0.008 0.000 0.982 118 D CA 1.366 55.370 54.000 0.007 0.000 0.828 118 D CB -0.219 40.585 40.800 0.007 0.000 0.967 118 D HN 0.359 nan 8.370 nan 0.000 0.464 119 A N 0.712 123.539 122.820 0.011 0.000 1.858 119 A HA -0.201 4.085 4.320 -0.058 0.000 0.216 119 A C 2.598 180.190 177.584 0.013 0.000 1.190 119 A CA 1.478 53.523 52.037 0.013 0.000 0.617 119 A CB -1.042 17.969 19.000 0.018 0.000 0.827 119 A HN 0.343 nan 8.150 nan 0.000 0.443 120 C N -0.700 118.609 119.300 0.016 0.000 2.413 120 C HA -0.091 4.334 4.460 -0.058 0.000 0.276 120 C C 2.729 177.724 174.990 0.009 0.000 1.236 120 C CA 1.370 60.399 59.018 0.017 0.000 1.735 120 C CB -1.021 26.731 27.740 0.020 0.000 2.031 120 C HN 0.724 nan 8.230 nan 0.000 0.474 121 K N 0.812 121.215 120.400 0.005 0.000 2.032 121 K HA -0.217 4.069 4.320 -0.058 0.000 0.209 121 K C 2.381 178.979 176.600 -0.004 0.000 1.048 121 K CA 1.574 57.861 56.287 -0.000 0.000 0.927 121 K CB -0.331 32.169 32.500 -0.001 0.000 0.712 121 K HN 0.407 nan 8.250 nan 0.000 0.441 122 R N 0.639 121.138 120.500 -0.002 0.000 2.080 122 R HA -0.139 4.167 4.340 -0.058 0.000 0.236 122 R C 2.424 178.719 176.300 -0.008 0.000 1.137 122 R CA 1.797 57.895 56.100 -0.004 0.000 0.943 122 R CB -0.328 29.972 30.300 -0.000 0.000 0.846 122 R HN 0.228 nan 8.270 nan 0.000 0.431 123 L N -0.030 121.190 121.223 -0.006 0.000 2.093 123 L HA -0.096 4.209 4.340 -0.058 0.000 0.208 123 L C 2.717 179.572 176.870 -0.025 0.000 1.085 123 L CA 1.174 56.006 54.840 -0.013 0.000 0.755 123 L CB -0.548 41.509 42.059 -0.003 0.000 0.904 123 L HN 0.349 nan 8.230 nan 0.000 0.435 124 A N -0.161 122.648 122.820 -0.018 0.000 1.933 124 A HA -0.220 4.065 4.320 -0.058 0.000 0.218 124 A C 1.864 179.428 177.584 -0.033 0.000 1.175 124 A CA 1.864 53.886 52.037 -0.026 0.000 0.628 124 A CB -0.464 18.528 19.000 -0.013 0.000 0.814 124 A HN 0.357 nan 8.150 nan 0.000 0.444 125 D N -0.081 120.305 120.400 -0.024 0.000 2.310 125 D HA 0.040 4.645 4.640 -0.058 0.000 0.212 125 D C 1.711 177.992 176.300 -0.031 0.000 0.965 125 D CA 1.177 55.162 54.000 -0.024 0.000 0.879 125 D CB -0.128 40.662 40.800 -0.017 0.000 0.921 125 D HN 0.467 nan 8.370 nan 0.000 0.510 126 A N -0.457 122.342 122.820 -0.036 0.000 2.275 126 A HA 0.458 4.744 4.320 -0.058 0.000 0.212 126 A C 1.751 179.297 177.584 -0.063 0.000 1.201 126 A CA 0.843 52.855 52.037 -0.041 0.000 0.843 126 A CB 0.076 19.055 19.000 -0.035 0.000 0.873 126 A HN 0.202 nan 8.150 nan 0.000 0.492 127 G N -0.711 108.043 108.800 -0.076 0.000 2.176 127 G HA2 -0.212 3.714 3.960 -0.058 0.000 0.253 127 G HA3 -0.212 3.714 3.960 -0.058 0.000 0.253 127 G C 0.090 174.883 174.900 -0.178 0.000 0.979 127 G CA 0.190 45.220 45.100 -0.115 0.000 0.641 127 G HN 0.470 nan 8.290 nan 0.000 0.530 128 I N 1.583 122.069 120.570 -0.141 0.000 2.371 128 I HA 0.212 4.347 4.170 -0.058 0.000 0.290 128 I C 0.805 176.835 176.117 -0.144 0.000 1.028 128 I CA -0.328 60.871 61.300 -0.168 0.000 1.345 128 I CB 1.054 39.001 38.000 -0.089 0.000 1.407 128 I HN 0.088 nan 8.210 nan 0.000 0.501 129 Q N 5.438 125.098 119.800 -0.233 0.000 2.296 129 Q HA 0.276 4.582 4.340 -0.058 0.000 0.263 129 Q C -0.685 175.371 176.000 0.093 0.000 1.026 129 Q CA -0.347 55.415 55.803 -0.070 0.000 0.912 129 Q CB 1.673 30.312 28.738 -0.165 0.000 1.198 129 Q HN 0.451 nan 8.270 nan 0.000 0.407 130 V N 2.156 122.148 119.914 0.130 0.000 2.567 130 V HA 0.281 4.366 4.120 -0.058 0.000 0.289 130 V C 0.163 176.368 176.094 0.185 0.000 1.049 130 V CA -0.300 62.077 62.300 0.129 0.000 0.969 130 V CB 1.634 33.507 31.823 0.083 0.000 0.995 130 V HN 0.687 nan 8.190 nan 0.000 0.471 131 S N 4.795 120.570 115.700 0.124 0.000 2.532 131 S HA 0.672 5.108 4.470 -0.058 0.000 0.299 131 S C -0.978 173.687 174.600 0.107 0.000 1.105 131 S CA -0.680 57.600 58.200 0.132 0.000 1.018 131 S CB 0.829 64.045 63.200 0.026 0.000 1.021 131 S HN 0.574 nan 8.310 nan 0.000 0.483 132 L N 4.984 126.273 121.223 0.111 0.000 2.265 132 L HA 0.478 4.784 4.340 -0.058 0.000 0.289 132 L C -0.464 176.466 176.870 0.101 0.000 1.033 132 L CA -0.742 54.152 54.840 0.091 0.000 0.814 132 L CB 0.735 42.826 42.059 0.054 0.000 1.203 132 L HN 0.674 nan 8.230 nan 0.000 0.423 133 F N 6.814 126.748 119.950 -0.027 0.000 2.494 133 F HA 0.399 4.895 4.527 -0.052 0.000 0.369 133 F C 0.170 175.938 175.800 -0.053 0.000 1.098 133 F CA -0.579 57.383 58.000 -0.064 0.000 1.154 133 F CB 0.067 39.001 39.000 -0.111 0.000 1.103 133 F HN 0.291 nan 8.300 nan 0.000 0.549 134 I N 2.040 122.263 120.570 -0.578 0.000 3.074 134 I HA 0.522 4.658 4.170 -0.058 0.000 0.310 134 I C -0.835 175.032 176.117 -0.417 0.000 1.153 134 I CA -1.187 59.857 61.300 -0.426 0.000 0.993 134 I CB 1.897 39.796 38.000 -0.168 0.000 1.237 134 I HN 0.186 nan 8.210 nan 0.000 0.443 135 D N 2.064 122.323 120.400 -0.235 0.000 2.358 135 D HA 0.276 4.881 4.640 -0.058 0.000 0.244 135 D C 0.132 176.379 176.300 -0.089 0.000 1.163 135 D CA -0.079 53.838 54.000 -0.139 0.000 0.945 135 D CB 1.697 42.445 40.800 -0.086 0.000 1.152 135 D HN 0.744 nan 8.370 nan 0.000 0.451 136 A N 1.517 124.299 122.820 -0.064 0.000 3.026 136 A HA 0.122 4.407 4.320 -0.058 0.000 0.272 136 A C -0.107 177.468 177.584 -0.014 0.000 1.782 136 A CA 0.024 52.043 52.037 -0.029 0.000 1.451 136 A CB -0.628 18.357 19.000 -0.026 0.000 1.081 136 A HN 0.410 nan 8.150 nan 0.000 0.611 137 D N 0.616 121.014 120.400 -0.002 0.000 2.593 137 D HA 0.264 4.869 4.640 -0.058 0.000 0.251 137 D C 1.196 177.532 176.300 0.060 0.000 1.140 137 D CA -0.453 53.553 54.000 0.009 0.000 0.855 137 D CB 1.114 41.910 40.800 -0.007 0.000 1.267 137 D HN 0.366 nan 8.370 nan 0.000 0.532 138 E N 3.239 123.478 120.200 0.065 0.000 2.268 138 E HA -0.223 4.092 4.350 -0.058 0.000 0.195 138 E C 1.215 177.934 176.600 0.197 0.000 0.995 138 E CA 0.694 57.206 56.400 0.186 0.000 0.836 138 E CB 0.019 29.633 29.700 -0.143 0.000 0.763 138 E HN 0.790 nan 8.360 nan 0.000 0.491 139 E N 1.002 121.248 120.200 0.078 0.000 2.028 139 E HA -0.186 4.130 4.350 -0.058 0.000 0.191 139 E C 2.144 178.786 176.600 0.069 0.000 0.988 139 E CA 0.814 57.254 56.400 0.067 0.000 0.799 139 E CB 0.141 29.856 29.700 0.025 0.000 0.755 139 E HN 0.069 nan 8.360 nan 0.000 0.447 140 Q N 0.467 120.294 119.800 0.045 0.000 2.084 140 Q HA -0.161 4.144 4.340 -0.058 0.000 0.202 140 Q C 2.426 178.444 176.000 0.031 0.000 0.978 140 Q CA 1.275 57.092 55.803 0.024 0.000 0.844 140 Q CB -0.289 28.447 28.738 -0.004 0.000 0.898 140 Q HN 0.479 nan 8.270 nan 0.000 0.426 141 I N 0.768 121.375 120.570 0.061 0.000 2.142 141 I HA -0.295 3.840 4.170 -0.058 0.000 0.240 141 I C 2.449 178.567 176.117 0.001 0.000 1.078 141 I CA 1.204 62.524 61.300 0.034 0.000 1.343 141 I CB -0.289 37.762 38.000 0.086 0.000 1.046 141 I HN 0.112 nan 8.210 nan 0.000 0.405 142 K N 1.591 122.054 120.400 0.106 0.000 2.074 142 K HA -0.177 4.108 4.320 -0.058 0.000 0.209 142 K C 2.009 178.621 176.600 0.020 0.000 1.048 142 K CA 1.954 58.285 56.287 0.073 0.000 0.926 142 K CB -0.520 32.106 32.500 0.210 0.000 0.713 142 K HN 0.319 nan 8.250 nan 0.000 0.444 143 A N 0.287 123.126 122.820 0.032 0.000 1.902 143 A HA -0.018 4.267 4.320 -0.058 0.000 0.217 143 A C 2.363 179.947 177.584 0.000 0.000 1.181 143 A CA 1.988 54.035 52.037 0.016 0.000 0.623 143 A CB -1.022 17.990 19.000 0.019 0.000 0.818 143 A HN 0.419 nan 8.150 nan 0.000 0.443 144 A N -0.060 122.756 122.820 -0.007 0.000 1.902 144 A HA 0.130 4.416 4.320 -0.058 0.000 0.217 144 A C 2.500 180.070 177.584 -0.024 0.000 1.181 144 A CA 2.160 54.191 52.037 -0.010 0.000 0.623 144 A CB -0.995 17.997 19.000 -0.013 0.000 0.818 144 A HN 1.035 nan 8.150 nan 0.000 0.443 145 A N -0.383 122.407 122.820 -0.051 0.000 1.877 145 A HA -0.172 4.113 4.320 -0.058 0.000 0.216 145 A C 1.936 179.494 177.584 -0.042 0.000 1.186 145 A CA 1.709 53.705 52.037 -0.068 0.000 0.620 145 A CB -0.561 18.369 19.000 -0.116 0.000 0.822 145 A HN 0.611 nan 8.150 nan 0.000 0.443 146 E N -0.310 119.873 120.200 -0.028 0.000 2.153 146 E HA -0.138 4.178 4.350 -0.058 0.000 0.194 146 E C 1.912 178.507 176.600 -0.009 0.000 0.988 146 E CA 1.504 57.895 56.400 -0.015 0.000 0.811 146 E CB -0.257 29.441 29.700 -0.003 0.000 0.746 146 E HN 0.631 nan 8.360 nan 0.000 0.466 147 V N -3.170 116.741 119.914 -0.005 0.000 3.141 147 V HA 0.195 4.281 4.120 -0.058 0.000 0.265 147 V C 1.436 177.530 176.094 0.000 0.000 1.126 147 V CA 1.005 63.306 62.300 0.001 0.000 1.141 147 V CB -0.290 31.537 31.823 0.007 0.000 0.743 147 V HN 0.336 nan 8.190 nan 0.000 0.492 148 G N -0.523 108.274 108.800 -0.005 0.000 2.179 148 G HA2 -0.024 3.901 3.960 -0.058 0.000 0.220 148 G HA3 -0.024 3.901 3.960 -0.058 0.000 0.220 148 G C 0.325 175.228 174.900 0.006 0.000 0.990 148 G CA 0.040 45.137 45.100 -0.005 0.000 0.646 148 G HN 1.595 nan 8.290 nan 0.000 0.517 149 A N 1.098 123.927 122.820 0.015 0.000 2.450 149 A HA 0.661 4.946 4.320 -0.058 0.000 0.255 149 A C -0.005 177.602 177.584 0.038 0.000 1.096 149 A CA -0.262 51.802 52.037 0.045 0.000 0.778 149 A CB 0.613 19.648 19.000 0.058 0.000 1.031 149 A HN 0.159 nan 8.150 nan 0.000 0.494 150 P HA 0.056 nan 4.420 nan 0.000 0.227 150 P C -0.195 177.058 177.300 -0.079 0.000 1.161 150 P CA 0.951 64.060 63.100 0.016 0.000 0.788 150 P CB 0.141 31.909 31.700 0.114 0.000 0.822 151 F N 0.239 120.184 119.950 -0.007 0.000 2.620 151 F HA 0.531 5.025 4.527 -0.056 0.000 0.320 151 F C 0.486 176.275 175.800 -0.018 0.000 1.069 151 F CA -1.187 56.798 58.000 -0.024 0.000 0.953 151 F CB 1.808 40.800 39.000 -0.013 0.000 1.322 151 F HN -0.299 nan 8.300 nan 0.000 0.479 152 I N -1.260 119.440 120.570 0.217 0.000 2.994 152 I HA 0.656 4.791 4.170 -0.058 0.000 0.306 152 I C -1.678 174.517 176.117 0.130 0.000 1.195 152 I CA -0.823 60.546 61.300 0.116 0.000 1.001 152 I CB 2.532 40.551 38.000 0.032 0.000 1.244 152 I HN 0.630 nan 8.210 nan 0.000 0.437 153 E N 4.129 124.390 120.200 0.101 0.000 2.279 153 E HA 0.503 4.818 4.350 -0.058 0.000 0.252 153 E C -1.330 175.294 176.600 0.040 0.000 0.894 153 E CA -0.698 55.781 56.400 0.131 0.000 0.785 153 E CB 1.580 31.426 29.700 0.242 0.000 1.237 153 E HN 0.651 nan 8.360 nan 0.000 0.418 154 I N 3.663 124.248 120.570 0.025 0.000 2.648 154 I HA -0.008 4.127 4.170 -0.058 0.000 0.284 154 I C 0.699 176.824 176.117 0.013 0.000 1.153 154 I CA 0.114 61.395 61.300 -0.032 0.000 1.426 154 I CB 0.409 38.406 38.000 -0.005 0.000 1.381 154 I HN 0.574 nan 8.210 nan 0.000 0.571 155 H N 5.293 124.204 119.070 -0.265 0.000 3.015 155 H HA 0.059 4.580 4.556 -0.058 0.000 0.268 155 H C 0.873 176.206 175.328 0.008 0.000 1.113 155 H CA -0.483 55.443 56.048 -0.203 0.000 1.479 155 H CB 0.740 30.235 29.762 -0.445 0.000 1.493 155 H HN 0.758 nan 8.280 nan 0.000 0.486 156 T N 0.772 115.562 114.554 0.394 0.000 3.188 156 T HA 0.094 4.409 4.350 -0.058 0.000 0.250 156 T C 1.937 176.837 174.700 0.333 0.000 1.077 156 T CA 0.093 62.371 62.100 0.296 0.000 0.967 156 T CB 0.321 69.358 68.868 0.282 0.000 1.006 156 T HN 0.661 nan 8.240 nan 0.000 0.552 157 G N 1.010 110.018 108.800 0.348 0.000 2.433 157 G HA2 -0.209 3.716 3.960 -0.058 0.000 0.216 157 G HA3 -0.209 3.716 3.960 -0.058 0.000 0.216 157 G C 1.699 176.612 174.900 0.021 0.000 1.186 157 G CA 0.970 46.199 45.100 0.216 0.000 0.779 157 G HN 0.616 nan 8.290 nan 0.000 0.543 158 C N -0.534 118.680 119.300 -0.144 0.000 2.425 158 C HA -0.037 4.389 4.460 -0.058 0.000 0.277 158 C C 2.437 177.442 174.990 0.024 0.000 1.280 158 C CA 0.696 59.675 59.018 -0.065 0.000 1.744 158 C CB -1.132 26.548 27.740 -0.101 0.000 1.989 158 C HN 0.588 nan 8.230 nan 0.000 0.491 159 Y N 2.281 122.562 120.300 -0.032 0.000 2.224 159 Y HA -0.076 4.440 4.550 -0.058 0.000 0.289 159 Y C 2.328 178.244 175.900 0.027 0.000 1.146 159 Y CA 1.421 59.523 58.100 0.003 0.000 1.182 159 Y CB -0.546 37.923 38.460 0.015 0.000 0.983 159 Y HN 0.208 nan 8.280 nan 0.000 0.524 160 A N -0.043 122.701 122.820 -0.126 0.000 1.929 160 A HA -0.096 4.189 4.320 -0.058 0.000 0.216 160 A C 1.607 179.113 177.584 -0.129 0.000 1.176 160 A CA 1.563 53.490 52.037 -0.183 0.000 0.628 160 A CB -0.547 18.482 19.000 0.047 0.000 0.816 160 A HN 0.523 nan 8.150 nan 0.000 0.444 161 D N 0.647 121.013 120.400 -0.058 0.000 2.336 161 D HA 0.234 4.840 4.640 -0.058 0.000 0.229 161 D C 0.749 177.015 176.300 -0.056 0.000 1.061 161 D CA 0.673 54.652 54.000 -0.036 0.000 0.875 161 D CB -0.331 40.468 40.800 -0.002 0.000 0.904 161 D HN 0.397 nan 8.370 nan 0.000 0.525 162 A N 1.160 123.919 122.820 -0.101 0.000 2.563 162 A HA -0.103 4.182 4.320 -0.058 0.000 0.256 162 A C 1.302 178.848 177.584 -0.062 0.000 1.056 162 A CA 0.258 52.247 52.037 -0.081 0.000 0.775 162 A CB 0.111 19.040 19.000 -0.118 0.000 0.973 162 A HN 0.039 nan 8.150 nan 0.000 0.516 163 K N 0.850 121.229 120.400 -0.035 0.000 2.366 163 K HA 0.001 4.286 4.320 -0.058 0.000 0.198 163 K C 0.580 177.166 176.600 -0.022 0.000 1.044 163 K CA 1.331 57.602 56.287 -0.026 0.000 0.973 163 K CB 0.064 32.555 32.500 -0.015 0.000 0.767 163 K HN 0.893 nan 8.250 nan 0.000 0.475 164 T N -2.919 111.623 114.554 -0.021 0.000 2.900 164 T HA 0.214 4.529 4.350 -0.058 0.000 0.295 164 T C 0.023 174.716 174.700 -0.012 0.000 1.044 164 T CA -0.906 61.186 62.100 -0.013 0.000 0.995 164 T CB 1.865 70.730 68.868 -0.006 0.000 1.072 164 T HN -0.203 nan 8.240 nan 0.000 0.473 165 D N 1.169 121.565 120.400 -0.006 0.000 2.228 165 D HA -0.034 4.571 4.640 -0.058 0.000 0.203 165 D C 2.158 178.467 176.300 0.015 0.000 0.988 165 D CA 1.852 55.855 54.000 0.004 0.000 0.864 165 D CB -0.183 40.623 40.800 0.010 0.000 0.928 165 D HN 0.757 nan 8.370 nan 0.000 0.469 166 A N 0.627 123.454 122.820 0.012 0.000 1.854 166 A HA -0.069 4.217 4.320 -0.058 0.000 0.214 166 A C 2.304 179.900 177.584 0.020 0.000 1.192 166 A CA 2.185 54.232 52.037 0.016 0.000 0.611 166 A CB -1.206 17.800 19.000 0.010 0.000 0.832 166 A HN 0.258 nan 8.150 nan 0.000 0.442 167 E N -0.353 119.854 120.200 0.011 0.000 2.130 167 E HA -0.315 4.001 4.350 -0.058 0.000 0.196 167 E C 2.021 178.641 176.600 0.032 0.000 0.998 167 E CA 1.917 58.325 56.400 0.013 0.000 0.806 167 E CB -0.812 28.888 29.700 -0.001 0.000 0.738 167 E HN 0.829 nan 8.360 nan 0.000 0.459 168 Q N -0.813 119.002 119.800 0.025 0.000 1.993 168 Q HA -0.016 4.289 4.340 -0.058 0.000 0.202 168 Q C 2.576 178.665 176.000 0.150 0.000 0.984 168 Q CA 1.620 57.459 55.803 0.059 0.000 0.837 168 Q CB -0.334 28.398 28.738 -0.011 0.000 0.902 168 Q HN 0.572 nan 8.270 nan 0.000 0.423 169 A N 0.699 123.579 122.820 0.099 0.000 1.917 169 A HA -0.315 3.970 4.320 -0.058 0.000 0.219 169 A C 1.985 179.615 177.584 0.077 0.000 1.182 169 A CA 1.960 54.052 52.037 0.092 0.000 0.633 169 A CB -0.877 18.157 19.000 0.057 0.000 0.819 169 A HN 0.636 nan 8.150 nan 0.000 0.448 170 Q N -0.990 118.847 119.800 0.060 0.000 2.124 170 Q HA -0.198 4.108 4.340 -0.058 0.000 0.202 170 Q C 1.795 177.827 176.000 0.053 0.000 0.977 170 Q CA 1.530 57.359 55.803 0.043 0.000 0.850 170 Q CB -0.090 28.665 28.738 0.028 0.000 0.901 170 Q HN 0.618 nan 8.270 nan 0.000 0.429 171 E N 0.660 120.916 120.200 0.093 0.000 2.106 171 E HA -0.151 4.165 4.350 -0.058 0.000 0.192 171 E C 2.032 178.689 176.600 0.095 0.000 0.984 171 E CA 0.493 56.962 56.400 0.114 0.000 0.806 171 E CB -0.237 29.576 29.700 0.189 0.000 0.750 171 E HN 0.425 nan 8.360 nan 0.000 0.458 172 L N 0.600 121.895 121.223 0.118 0.000 1.994 172 L HA -0.179 4.127 4.340 -0.058 0.000 0.208 172 L C 2.295 179.139 176.870 -0.043 0.000 1.071 172 L CA 1.696 56.510 54.840 -0.043 0.000 0.745 172 L CB -0.551 41.520 42.059 0.020 0.000 0.892 172 L HN 0.060 nan 8.230 nan 0.000 0.431 173 A N -0.027 122.793 122.820 -0.001 0.000 1.948 173 A HA -0.298 3.987 4.320 -0.058 0.000 0.220 173 A C 2.382 179.959 177.584 -0.011 0.000 1.177 173 A CA 2.058 54.092 52.037 -0.005 0.000 0.636 173 A CB -0.693 18.310 19.000 0.006 0.000 0.815 173 A HN 0.541 nan 8.150 nan 0.000 0.449 174 R N -0.561 119.935 120.500 -0.007 0.000 2.115 174 R HA 0.013 4.319 4.340 -0.058 0.000 0.226 174 R C 1.811 178.102 176.300 -0.016 0.000 1.100 174 R CA 1.335 57.429 56.100 -0.010 0.000 0.980 174 R CB -0.297 30.000 30.300 -0.005 0.000 0.875 174 R HN 0.553 nan 8.270 nan 0.000 0.445 175 I N 0.575 121.125 120.570 -0.034 0.000 2.233 175 I HA -0.151 3.985 4.170 -0.058 0.000 0.243 175 I C 2.537 178.634 176.117 -0.034 0.000 1.093 175 I CA 1.051 62.323 61.300 -0.046 0.000 1.380 175 I CB -0.297 37.642 38.000 -0.102 0.000 1.067 175 I HN 0.238 nan 8.210 nan 0.000 0.413 176 A N 0.888 123.682 122.820 -0.043 0.000 1.883 176 A HA -0.263 4.022 4.320 -0.058 0.000 0.217 176 A C 2.311 179.897 177.584 0.002 0.000 1.186 176 A CA 1.876 53.898 52.037 -0.026 0.000 0.624 176 A CB -0.527 18.455 19.000 -0.030 0.000 0.822 176 A HN 0.308 nan 8.150 nan 0.000 0.444 177 K N -0.590 119.814 120.400 0.007 0.000 2.097 177 K HA -0.021 4.264 4.320 -0.058 0.000 0.205 177 K C 2.318 178.961 176.600 0.071 0.000 1.050 177 K CA 0.991 57.294 56.287 0.027 0.000 0.938 177 K CB -0.300 32.203 32.500 0.004 0.000 0.718 177 K HN 0.457 nan 8.250 nan 0.000 0.442 178 A N 1.534 124.390 122.820 0.060 0.000 1.902 178 A HA -0.135 4.151 4.320 -0.058 0.000 0.217 178 A C 2.365 180.007 177.584 0.098 0.000 1.181 178 A CA 1.865 53.965 52.037 0.104 0.000 0.623 178 A CB -0.683 18.348 19.000 0.052 0.000 0.818 178 A HN 0.333 nan 8.150 nan 0.000 0.443 179 A N -0.956 121.890 122.820 0.043 0.000 1.877 179 A HA -0.111 4.174 4.320 -0.058 0.000 0.216 179 A C 2.316 179.914 177.584 0.023 0.000 1.186 179 A CA 2.375 54.423 52.037 0.019 0.000 0.620 179 A CB -1.348 17.654 19.000 0.003 0.000 0.822 179 A HN 0.430 nan 8.150 nan 0.000 0.443 180 T N -0.805 113.777 114.554 0.047 0.000 2.788 180 T HA -0.115 4.200 4.350 -0.058 0.000 0.268 180 T C 1.609 176.365 174.700 0.094 0.000 1.044 180 T CA 1.524 63.655 62.100 0.053 0.000 1.139 180 T CB -0.359 68.544 68.868 0.057 0.000 0.867 180 T HN 0.464 nan 8.240 nan 0.000 0.454 181 F N 2.392 122.328 119.950 -0.024 0.000 2.146 181 F HA 0.110 4.602 4.527 -0.058 0.000 0.298 181 F C 2.402 178.186 175.800 -0.027 0.000 1.096 181 F CA 0.558 58.544 58.000 -0.024 0.000 1.275 181 F CB -0.972 38.014 39.000 -0.024 0.000 1.008 181 F HN 0.140 nan 8.300 nan 0.000 0.480 182 A N 0.728 123.436 122.820 -0.187 0.000 1.865 182 A HA -0.115 4.170 4.320 -0.058 0.000 0.217 182 A C 2.504 179.943 177.584 -0.241 0.000 1.191 182 A CA 2.311 54.184 52.037 -0.273 0.000 0.623 182 A CB -1.666 17.262 19.000 -0.120 0.000 0.826 182 A HN 0.510 nan 8.150 nan 0.000 0.444 183 A N 0.268 123.003 122.820 -0.142 0.000 1.908 183 A HA -0.145 4.140 4.320 -0.058 0.000 0.218 183 A C 2.517 180.024 177.584 -0.127 0.000 1.181 183 A CA 2.626 54.593 52.037 -0.117 0.000 0.627 183 A CB -1.123 17.839 19.000 -0.064 0.000 0.818 183 A HN 1.170 nan 8.150 nan 0.000 0.445 184 S N -0.850 114.777 115.700 -0.122 0.000 2.419 184 S HA -0.066 4.369 4.470 -0.058 0.000 0.233 184 S C 1.334 175.843 174.600 -0.152 0.000 1.016 184 S CA 1.447 59.589 58.200 -0.097 0.000 0.974 184 S CB -0.374 62.813 63.200 -0.022 0.000 0.786 184 S HN 0.216 nan 8.310 nan 0.000 0.492 185 L N 1.478 122.541 121.223 -0.267 0.000 2.591 185 L HA 0.404 4.709 4.340 -0.058 0.000 0.228 185 L C 1.913 178.675 176.870 -0.180 0.000 1.133 185 L CA 0.767 55.453 54.840 -0.256 0.000 0.880 185 L CB -0.714 41.107 42.059 -0.397 0.000 1.033 185 L HN 0.612 nan 8.230 nan 0.000 0.450 186 G N -1.035 107.668 108.800 -0.162 0.000 2.175 186 G HA2 -0.254 3.671 3.960 -0.058 0.000 0.244 186 G HA3 -0.254 3.671 3.960 -0.058 0.000 0.244 186 G C 0.362 175.157 174.900 -0.175 0.000 0.982 186 G CA 0.008 45.023 45.100 -0.142 0.000 0.641 186 G HN 0.251 nan 8.290 nan 0.000 0.527 187 L N 0.387 121.493 121.223 -0.196 0.000 2.397 187 L HA 0.475 4.780 4.340 -0.058 0.000 0.271 187 L C 0.854 177.557 176.870 -0.280 0.000 1.148 187 L CA -0.417 54.288 54.840 -0.224 0.000 0.825 187 L CB 0.867 42.819 42.059 -0.178 0.000 1.117 187 L HN 0.028 nan 8.230 nan 0.000 0.456 188 K N 1.611 121.719 120.400 -0.487 0.000 2.205 188 K HA 0.432 4.717 4.320 -0.058 0.000 0.279 188 K C -0.808 175.621 176.600 -0.286 0.000 1.027 188 K CA -0.301 55.633 56.287 -0.588 0.000 0.932 188 K CB 1.781 33.400 32.500 -1.469 0.000 1.032 188 K HN 0.330 nan 8.250 nan 0.000 0.466 189 V N 4.092 123.969 119.914 -0.061 0.000 2.444 189 V HA 0.459 4.544 4.120 -0.058 0.000 0.294 189 V C -1.163 175.021 176.094 0.151 0.000 1.022 189 V CA -0.587 61.748 62.300 0.058 0.000 0.850 189 V CB 1.286 33.114 31.823 0.008 0.000 0.992 189 V HN 0.729 nan 8.190 nan 0.000 0.426 190 N N 4.235 123.040 118.700 0.175 0.000 2.518 190 N HA 0.950 5.656 4.740 -0.058 0.000 0.284 190 N C -0.555 175.018 175.510 0.105 0.000 1.230 190 N CA 0.010 53.148 53.050 0.145 0.000 0.941 190 N CB 2.051 40.605 38.487 0.112 0.000 1.219 190 N HN 1.116 nan 8.380 nan 0.000 0.560 191 A N -1.145 121.733 122.820 0.097 0.000 2.604 191 A HA 0.853 5.139 4.320 -0.058 0.000 0.295 191 A C -0.613 177.058 177.584 0.145 0.000 1.067 191 A CA -0.125 51.982 52.037 0.116 0.000 0.683 191 A CB 1.486 20.525 19.000 0.065 0.000 1.281 191 A HN 0.810 nan 8.150 nan 0.000 0.407 192 G N -0.344 108.603 108.800 0.245 0.000 2.356 192 G HA2 0.691 4.617 3.960 -0.058 0.000 0.294 192 G HA3 0.691 4.617 3.960 -0.058 0.000 0.294 192 G C -1.317 173.881 174.900 0.498 0.000 1.423 192 G CA 0.058 45.318 45.100 0.266 0.000 0.806 192 G HN 2.144 nan 8.290 nan 0.000 0.527 193 H N -1.854 117.286 119.070 0.116 0.000 5.265 193 H HA 0.292 4.816 4.556 -0.053 0.000 0.650 193 H C 1.056 176.493 175.328 0.183 0.000 1.487 193 H CA 1.305 57.434 56.048 0.135 0.000 1.259 193 H CB -0.850 29.045 29.762 0.221 0.000 3.184 193 H HN 2.508 nan 8.280 nan 0.000 0.545 194 G N 1.714 110.622 108.800 0.181 0.000 2.189 194 G HA2 -0.324 3.601 3.960 -0.058 0.000 0.267 194 G HA3 -0.324 3.601 3.960 -0.058 0.000 0.267 194 G C 0.371 175.363 174.900 0.153 0.000 0.975 194 G CA 0.231 45.434 45.100 0.171 0.000 0.644 194 G HN 0.616 nan 8.290 nan 0.000 0.537 195 L N 1.441 122.746 121.223 0.137 0.000 2.456 195 L HA 0.529 4.835 4.340 -0.058 0.000 0.272 195 L C 1.279 178.178 176.870 0.049 0.000 1.189 195 L CA 0.666 55.575 54.840 0.114 0.000 0.846 195 L CB 0.835 42.941 42.059 0.078 0.000 1.111 195 L HN 0.476 nan 8.230 nan 0.000 0.475 196 T N -1.965 112.621 114.554 0.053 0.000 2.831 196 T HA 0.327 4.642 4.350 -0.058 0.000 0.287 196 T C 0.722 175.399 174.700 -0.038 0.000 1.070 196 T CA -0.608 61.518 62.100 0.044 0.000 1.010 196 T CB 0.652 69.621 68.868 0.168 0.000 1.264 196 T HN 0.331 nan 8.240 nan 0.000 0.532 197 Y N -0.344 119.954 120.300 -0.002 0.000 2.497 197 Y HA 0.041 4.554 4.550 -0.063 0.000 0.292 197 Y C 2.289 178.028 175.900 -0.268 0.000 1.137 197 Y CA 1.343 59.361 58.100 -0.136 0.000 1.285 197 Y CB -0.572 37.766 38.460 -0.204 0.000 0.991 197 Y HN 0.774 nan 8.280 nan 0.000 0.556 198 H N -1.591 117.576 119.070 0.161 0.000 2.648 198 H HA 0.104 4.624 4.556 -0.060 0.000 0.265 198 H C 1.282 176.662 175.328 0.086 0.000 0.961 198 H CA 0.769 56.881 56.048 0.106 0.000 1.185 198 H CB 0.139 29.951 29.762 0.083 0.000 1.449 198 H HN 0.483 nan 8.280 nan 0.000 0.523 199 N N -0.368 118.434 118.700 0.171 0.000 2.159 199 N HA -0.014 4.692 4.740 -0.058 0.000 0.217 199 N C 1.072 176.716 175.510 0.225 0.000 1.223 199 N CA 0.178 53.347 53.050 0.198 0.000 0.896 199 N CB 0.429 38.992 38.487 0.127 0.000 1.064 199 N HN 0.045 nan 8.380 nan 0.000 0.518 200 V N 1.790 121.766 119.914 0.103 0.000 2.427 200 V HA -0.161 3.925 4.120 -0.058 0.000 0.248 200 V C 2.242 178.358 176.094 0.037 0.000 1.051 200 V CA 1.706 64.037 62.300 0.051 0.000 1.048 200 V CB -0.444 31.348 31.823 -0.051 0.000 0.666 200 V HN 0.217 nan 8.190 nan 0.000 0.456 201 K N 0.217 120.641 120.400 0.039 0.000 2.020 201 K HA -0.220 4.066 4.320 -0.058 0.000 0.212 201 K C 2.271 178.885 176.600 0.023 0.000 1.050 201 K CA 1.766 58.069 56.287 0.026 0.000 0.929 201 K CB -0.588 31.932 32.500 0.033 0.000 0.714 201 K HN 0.570 nan 8.250 nan 0.000 0.443 202 A N 1.389 124.240 122.820 0.052 0.000 1.940 202 A HA -0.179 4.106 4.320 -0.058 0.000 0.219 202 A C 2.020 179.563 177.584 -0.068 0.000 1.176 202 A CA 1.416 53.463 52.037 0.016 0.000 0.631 202 A CB -0.445 18.600 19.000 0.074 0.000 0.814 202 A HN 0.152 nan 8.150 nan 0.000 0.446 203 I N -0.505 120.006 120.570 -0.099 0.000 2.333 203 I HA -0.109 4.027 4.170 -0.058 0.000 0.246 203 I C 2.864 178.940 176.117 -0.068 0.000 1.106 203 I CA 1.241 62.456 61.300 -0.143 0.000 1.411 203 I CB -1.656 36.254 38.000 -0.150 0.000 1.082 203 I HN 0.337 nan 8.210 nan 0.000 0.420 204 A N 0.970 123.766 122.820 -0.040 0.000 2.019 204 A HA -0.035 4.250 4.320 -0.058 0.000 0.219 204 A C 2.472 180.040 177.584 -0.026 0.000 1.164 204 A CA 1.579 53.597 52.037 -0.030 0.000 0.644 204 A CB -0.580 18.403 19.000 -0.028 0.000 0.805 204 A HN 0.390 nan 8.150 nan 0.000 0.449 205 A N -0.281 122.525 122.820 -0.024 0.000 2.067 205 A HA 0.160 4.446 4.320 -0.058 0.000 0.219 205 A C 1.011 178.583 177.584 -0.020 0.000 1.158 205 A CA 0.224 52.250 52.037 -0.017 0.000 0.661 205 A CB -0.508 18.485 19.000 -0.011 0.000 0.801 205 A HN 0.473 nan 8.150 nan 0.000 0.452 206 I N 1.099 121.650 120.570 -0.030 0.000 2.578 206 I HA 0.015 4.150 4.170 -0.058 0.000 0.286 206 I C -1.437 174.671 176.117 -0.015 0.000 1.126 206 I CA -1.337 59.946 61.300 -0.027 0.000 1.380 206 I CB 0.941 38.916 38.000 -0.042 0.000 1.408 206 I HN 0.114 nan 8.210 nan 0.000 0.532 207 P HA -0.192 nan 4.420 nan 0.000 0.216 207 P C 0.928 178.230 177.300 0.003 0.000 1.153 207 P CA 1.331 64.429 63.100 -0.003 0.000 0.858 207 P CB 0.209 31.907 31.700 -0.002 0.000 0.789 208 E N -1.638 118.564 120.200 0.003 0.000 2.418 208 E HA -0.021 4.294 4.350 -0.058 0.000 0.197 208 E C 0.588 177.206 176.600 0.030 0.000 1.026 208 E CA 0.448 56.853 56.400 0.009 0.000 0.862 208 E CB -0.641 29.058 29.700 -0.002 0.000 0.799 208 E HN 0.207 nan 8.360 nan 0.000 0.518 209 M N 0.686 120.303 119.600 0.028 0.000 2.238 209 M HA -0.014 4.432 4.480 -0.058 0.000 0.350 209 M C 1.237 177.589 176.300 0.086 0.000 1.321 209 M CA 0.737 56.068 55.300 0.052 0.000 1.097 209 M CB 0.353 32.965 32.600 0.019 0.000 1.713 209 M HN 0.165 nan 8.290 nan 0.000 0.455 210 H N 2.117 121.207 119.070 0.034 0.000 2.355 210 H HA 0.271 4.792 4.556 -0.058 0.000 0.312 210 H C -0.341 175.008 175.328 0.035 0.000 1.051 210 H CA 0.787 56.870 56.048 0.058 0.000 1.389 210 H CB 0.963 30.809 29.762 0.140 0.000 1.455 210 H HN 0.742 nan 8.280 nan 0.000 0.575 211 E N 0.619 120.891 120.200 0.119 0.000 2.308 211 E HA 0.360 4.675 4.350 -0.058 0.000 0.275 211 E C -1.397 175.207 176.600 0.006 0.000 0.890 211 E CA -0.548 55.848 56.400 -0.006 0.000 0.754 211 E CB 2.156 31.854 29.700 -0.003 0.000 1.207 211 E HN 0.221 nan 8.360 nan 0.000 0.426 212 L N 3.362 124.567 121.223 -0.029 0.000 2.309 212 L HA 0.497 4.803 4.340 -0.058 0.000 0.282 212 L C -0.297 176.549 176.870 -0.040 0.000 1.036 212 L CA -1.004 53.826 54.840 -0.017 0.000 0.806 212 L CB 1.286 43.330 42.059 -0.026 0.000 1.220 212 L HN 0.429 nan 8.230 nan 0.000 0.429 213 N N 4.612 123.297 118.700 -0.025 0.000 2.446 213 N HA 0.570 5.276 4.740 -0.058 0.000 0.265 213 N C -0.927 174.543 175.510 -0.066 0.000 0.975 213 N CA -0.231 52.782 53.050 -0.060 0.000 0.928 213 N CB 2.279 40.726 38.487 -0.066 0.000 1.160 213 N HN 0.447 nan 8.380 nan 0.000 0.495 214 I N 0.285 120.800 120.570 -0.092 0.000 2.498 214 I HA 0.444 4.579 4.170 -0.058 0.000 0.290 214 I C 0.989 177.032 176.117 -0.124 0.000 1.032 214 I CA -0.656 60.583 61.300 -0.102 0.000 1.073 214 I CB 2.282 40.215 38.000 -0.110 0.000 1.251 214 I HN 0.500 nan 8.210 nan 0.000 0.426 215 G N 2.574 111.288 108.800 -0.144 0.000 2.446 215 G HA2 -0.003 3.922 3.960 -0.058 0.000 0.200 215 G HA3 -0.003 3.922 3.960 -0.058 0.000 0.200 215 G C 1.252 176.070 174.900 -0.138 0.000 1.707 215 G CA 0.208 45.200 45.100 -0.180 0.000 0.697 215 G HN 0.691 nan 8.290 nan 0.000 0.675 216 H N 1.085 119.996 119.070 -0.264 0.000 2.292 216 H HA -0.226 4.279 4.556 -0.083 0.000 0.292 216 H C 2.742 178.084 175.328 0.023 0.000 1.100 216 H CA 2.172 58.154 56.048 -0.110 0.000 1.238 216 H CB -0.153 29.587 29.762 -0.036 0.000 1.355 216 H HN 0.284 nan 8.280 nan 0.000 0.484 217 A N 0.905 123.720 122.820 -0.009 0.000 1.940 217 A HA -0.155 4.131 4.320 -0.058 0.000 0.219 217 A C 2.731 180.383 177.584 0.113 0.000 1.176 217 A CA 1.653 53.713 52.037 0.037 0.000 0.631 217 A CB -0.735 18.322 19.000 0.095 0.000 0.814 217 A HN 0.488 nan 8.150 nan 0.000 0.446 218 I N -0.136 120.464 120.570 0.050 0.000 2.286 218 I HA -0.191 3.944 4.170 -0.058 0.000 0.245 218 I C 2.013 178.159 176.117 0.048 0.000 1.104 218 I CA 0.779 62.145 61.300 0.110 0.000 1.397 218 I CB -0.235 37.777 38.000 0.019 0.000 1.072 218 I HN 0.236 nan 8.210 nan 0.000 0.417 219 I N 0.917 121.470 120.570 -0.028 0.000 2.394 219 I HA -0.146 3.989 4.170 -0.058 0.000 0.251 219 I C 2.658 178.742 176.117 -0.056 0.000 1.136 219 I CA 1.512 62.797 61.300 -0.025 0.000 1.425 219 I CB -2.068 35.936 38.000 0.007 0.000 1.079 219 I HN 0.215 nan 8.210 nan 0.000 0.425 220 G N 0.665 109.378 108.800 -0.145 0.000 2.422 220 G HA2 -0.272 3.653 3.960 -0.058 0.000 0.218 220 G HA3 -0.272 3.653 3.960 -0.058 0.000 0.218 220 G C 1.893 176.755 174.900 -0.062 0.000 1.140 220 G CA 0.590 45.603 45.100 -0.145 0.000 0.775 220 G HN 0.247 nan 8.290 nan 0.000 0.545 221 R N 0.917 121.400 120.500 -0.029 0.000 2.119 221 R HA 0.288 4.594 4.340 -0.058 0.000 0.222 221 R C 2.667 178.936 176.300 -0.052 0.000 1.088 221 R CA 1.451 57.503 56.100 -0.080 0.000 0.984 221 R CB -0.707 29.486 30.300 -0.178 0.000 0.884 221 R HN 0.181 nan 8.270 nan 0.000 0.447 222 A N 0.436 123.249 122.820 -0.013 0.000 1.902 222 A HA -0.130 4.155 4.320 -0.058 0.000 0.217 222 A C 2.139 179.717 177.584 -0.009 0.000 1.181 222 A CA 1.866 53.901 52.037 -0.004 0.000 0.623 222 A CB -1.039 17.969 19.000 0.013 0.000 0.818 222 A HN 0.288 nan 8.150 nan 0.000 0.443 223 V N -3.105 116.804 119.914 -0.009 0.000 2.828 223 V HA -0.236 3.849 4.120 -0.058 0.000 0.260 223 V C 2.054 178.140 176.094 -0.012 0.000 1.101 223 V CA 1.958 64.255 62.300 -0.004 0.000 1.123 223 V CB -0.933 30.891 31.823 0.001 0.000 0.704 223 V HN 0.430 nan 8.190 nan 0.000 0.493 224 M N 1.826 121.411 119.600 -0.025 0.000 2.384 224 M HA 0.072 4.518 4.480 -0.058 0.000 0.258 224 M C 2.380 178.662 176.300 -0.031 0.000 1.130 224 M CA 2.219 57.501 55.300 -0.030 0.000 1.187 224 M CB -1.408 31.166 32.600 -0.043 0.000 1.307 224 M HN 0.655 nan 8.290 nan 0.000 0.468 225 T N -1.679 112.851 114.554 -0.040 0.000 3.060 225 T HA 0.434 4.749 4.350 -0.058 0.000 0.249 225 T C 0.851 175.539 174.700 -0.021 0.000 1.079 225 T CA 0.515 62.592 62.100 -0.037 0.000 1.013 225 T CB -0.175 68.658 68.868 -0.058 0.000 0.975 225 T HN 0.626 nan 8.240 nan 0.000 0.518 226 G N 0.706 109.498 108.800 -0.013 0.000 2.785 226 G HA2 -0.129 3.796 3.960 -0.058 0.000 0.686 226 G HA3 -0.129 3.796 3.960 -0.058 0.000 0.686 226 G C 0.195 175.099 174.900 0.007 0.000 1.155 226 G CA -0.241 44.858 45.100 -0.002 0.000 0.760 226 G HN 0.313 nan 8.290 nan 0.000 0.624 227 L N 1.006 122.239 121.223 0.017 0.000 2.013 227 L HA -0.132 4.173 4.340 -0.058 0.000 0.212 227 L C 3.077 179.965 176.870 0.030 0.000 1.073 227 L CA 2.736 57.592 54.840 0.027 0.000 0.753 227 L CB -0.273 41.804 42.059 0.031 0.000 0.890 227 L HN 0.887 nan 8.230 nan 0.000 0.432 228 K N -0.158 120.257 120.400 0.026 0.000 2.020 228 K HA -0.252 4.033 4.320 -0.058 0.000 0.212 228 K C 1.606 178.222 176.600 0.026 0.000 1.050 228 K CA 2.198 58.500 56.287 0.026 0.000 0.929 228 K CB -0.123 32.389 32.500 0.019 0.000 0.714 228 K HN 0.351 nan 8.250 nan 0.000 0.443 229 D N 0.006 120.417 120.400 0.019 0.000 2.219 229 D HA -0.090 4.515 4.640 -0.058 0.000 0.205 229 D C 1.672 177.996 176.300 0.040 0.000 0.970 229 D CA 1.046 55.057 54.000 0.018 0.000 0.851 229 D CB -0.059 40.739 40.800 -0.002 0.000 0.943 229 D HN 0.368 nan 8.370 nan 0.000 0.488 230 A N 0.448 123.298 122.820 0.049 0.000 1.930 230 A HA -0.089 4.196 4.320 -0.058 0.000 0.217 230 A C 2.454 180.143 177.584 0.175 0.000 1.175 230 A CA 0.917 53.025 52.037 0.118 0.000 0.627 230 A CB -0.452 18.606 19.000 0.098 0.000 0.815 230 A HN 0.143 nan 8.150 nan 0.000 0.443 231 V N -0.341 119.626 119.914 0.088 0.000 2.407 231 V HA -0.132 3.954 4.120 -0.058 0.000 0.245 231 V C 3.025 179.146 176.094 0.045 0.000 1.041 231 V CA 1.631 63.962 62.300 0.051 0.000 1.040 231 V CB -1.144 30.694 31.823 0.025 0.000 0.671 231 V HN 0.575 nan 8.190 nan 0.000 0.455 232 A N -0.481 122.367 122.820 0.047 0.000 1.902 232 A HA -0.218 4.067 4.320 -0.058 0.000 0.217 232 A C 2.224 179.840 177.584 0.053 0.000 1.181 232 A CA 1.692 53.751 52.037 0.036 0.000 0.623 232 A CB -0.466 18.551 19.000 0.028 0.000 0.818 232 A HN 0.478 nan 8.150 nan 0.000 0.443 233 E N -0.960 119.298 120.200 0.097 0.000 2.070 233 E HA -0.244 4.071 4.350 -0.058 0.000 0.197 233 E C 1.948 178.635 176.600 0.145 0.000 1.004 233 E CA 1.760 58.247 56.400 0.145 0.000 0.805 233 E CB -0.389 29.445 29.700 0.223 0.000 0.744 233 E HN 0.574 nan 8.360 nan 0.000 0.451 234 M N 1.108 120.778 119.600 0.118 0.000 2.086 234 M HA -0.166 4.279 4.480 -0.058 0.000 0.261 234 M C 2.021 178.283 176.300 -0.063 0.000 1.067 234 M CA 1.650 56.892 55.300 -0.096 0.000 1.116 234 M CB -0.315 32.151 32.600 -0.223 0.000 1.348 234 M HN -0.171 nan 8.290 nan 0.000 0.407 235 K N -0.061 120.321 120.400 -0.031 0.000 2.063 235 K HA -0.171 4.114 4.320 -0.058 0.000 0.208 235 K C 2.209 178.798 176.600 -0.019 0.000 1.048 235 K CA 1.882 58.151 56.287 -0.030 0.000 0.928 235 K CB -0.505 31.983 32.500 -0.020 0.000 0.713 235 K HN 0.421 nan 8.250 nan 0.000 0.442 236 R N 0.011 120.510 120.500 -0.001 0.000 2.091 236 R HA -0.087 4.218 4.340 -0.058 0.000 0.238 236 R C 2.221 178.521 176.300 -0.001 0.000 1.136 236 R CA 1.699 57.801 56.100 0.003 0.000 0.959 236 R CB -0.335 29.975 30.300 0.016 0.000 0.856 236 R HN 0.233 nan 8.270 nan 0.000 0.437 237 L N 0.008 121.231 121.223 -0.001 0.000 2.083 237 L HA -0.172 4.133 4.340 -0.058 0.000 0.209 237 L C 2.593 179.451 176.870 -0.020 0.000 1.083 237 L CA 1.259 56.095 54.840 -0.007 0.000 0.752 237 L CB -0.269 41.783 42.059 -0.012 0.000 0.899 237 L HN 0.309 nan 8.230 nan 0.000 0.433 238 M N -0.630 118.950 119.600 -0.034 0.000 2.132 238 M HA -0.191 4.254 4.480 -0.058 0.000 0.263 238 M C 2.184 178.468 176.300 -0.026 0.000 1.065 238 M CA 1.719 56.997 55.300 -0.036 0.000 1.122 238 M CB -0.236 32.334 32.600 -0.050 0.000 1.365 238 M HN 0.203 nan 8.290 nan 0.000 0.411 239 L N -0.771 120.439 121.223 -0.022 0.000 2.217 239 L HA -0.127 4.179 4.340 -0.058 0.000 0.211 239 L C 2.109 178.972 176.870 -0.011 0.000 1.107 239 L CA 0.956 55.786 54.840 -0.017 0.000 0.783 239 L CB -0.645 41.405 42.059 -0.016 0.000 0.919 239 L HN 0.330 nan 8.230 nan 0.000 0.442 240 E N 0.552 120.748 120.200 -0.007 0.000 2.110 240 E HA -0.196 4.119 4.350 -0.058 0.000 0.193 240 E C 2.336 178.934 176.600 -0.002 0.000 0.988 240 E CA 1.187 57.586 56.400 -0.002 0.000 0.804 240 E CB -0.071 29.630 29.700 0.002 0.000 0.745 240 E HN 0.473 nan 8.360 nan 0.000 0.458 241 A N 1.067 123.884 122.820 -0.004 0.000 1.933 241 A HA -0.161 4.125 4.320 -0.058 0.000 0.218 241 A C 2.010 179.591 177.584 -0.005 0.000 1.175 241 A CA 1.072 53.107 52.037 -0.003 0.000 0.628 241 A CB -0.228 18.768 19.000 -0.006 0.000 0.814 241 A HN 0.019 nan 8.150 nan 0.000 0.444 242 R N 0.054 120.548 120.500 -0.010 0.000 2.148 242 R HA -0.014 4.292 4.340 -0.058 0.000 0.223 242 R C 1.449 177.745 176.300 -0.006 0.000 1.088 242 R CA 0.690 56.784 56.100 -0.010 0.000 0.985 242 R CB -1.202 29.089 30.300 -0.015 0.000 0.880 242 R HN 0.482 nan 8.270 nan 0.000 0.451 243 G N 0.000 108.797 108.800 -0.005 0.000 5.446 243 G HA2 0.000 3.925 3.960 -0.058 0.000 0.244 243 G HA3 0.000 3.925 3.960 -0.058 0.000 0.244 243 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 243 G HN 0.000 nan 8.290 nan 0.000 0.925