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 3cgl_1_E DATA FIRST_RESID 7 DATA SEQUENCE VIKEEMLIDL HLEGTFXXHY FEIKGKGKGQ PNEGTNTVTL EVTKGGPLPF DATA SEQUENCE GWHILCPQFX XXNKAFVHHP DNIHDYLKLS FPEGYTWERS MHFEDGGLCC DATA SEQUENCE ITNDISLTGN CFYYDIKFTG LNFPPNGPVV QKKTTGWEPS TERLYPRDGV DATA SEQUENCE LIGDIHHALT VEGGGHYACD IKTVYRAKKA ALKMPGYHYV DTKLVIWNND DATA SEQUENCE KEFMKVEEHE IAVARHHPFY 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.070 176.094 -0.041 0.000 1.182 7 V CA 0.000 62.297 62.300 -0.006 0.000 1.235 7 V CB 0.000 31.839 31.823 0.027 0.000 1.184 8 I N 4.264 124.814 120.570 -0.034 0.000 2.312 8 I HA 0.414 4.558 4.170 -0.044 0.000 0.291 8 I C 0.082 176.179 176.117 -0.034 0.000 1.031 8 I CA -0.392 60.870 61.300 -0.063 0.000 1.293 8 I CB 1.230 39.206 38.000 -0.040 0.000 1.403 8 I HN 0.217 nan 8.210 nan 0.000 0.484 9 K N 5.278 125.651 120.400 -0.045 0.000 2.098 9 K HA 0.218 4.511 4.320 -0.044 0.000 0.244 9 K C 0.780 177.397 176.600 0.027 0.000 1.014 9 K CA -0.659 55.622 56.287 -0.010 0.000 0.917 9 K CB 1.157 33.645 32.500 -0.020 0.000 1.072 9 K HN 0.377 nan 8.250 nan 0.000 0.477 10 E N 0.708 120.934 120.200 0.043 0.000 2.204 10 E HA -0.106 4.217 4.350 -0.044 0.000 0.194 10 E C 0.174 176.835 176.600 0.102 0.000 0.989 10 E CA 0.813 57.256 56.400 0.072 0.000 0.824 10 E CB 0.159 29.896 29.700 0.063 0.000 0.756 10 E HN 0.479 nan 8.360 nan 0.000 0.477 11 E N -0.206 120.046 120.200 0.087 0.000 2.272 11 E HA 0.578 4.902 4.350 -0.044 0.000 0.269 11 E C -0.823 175.835 176.600 0.096 0.000 0.877 11 E CA -0.382 56.085 56.400 0.111 0.000 0.755 11 E CB 1.467 31.215 29.700 0.080 0.000 1.192 11 E HN 0.040 nan 8.360 nan 0.000 0.422 12 M N 2.791 122.490 119.600 0.167 0.000 2.575 12 M HA 0.523 4.977 4.480 -0.044 0.000 0.284 12 M C -0.829 175.565 176.300 0.157 0.000 1.253 12 M CA -0.821 54.551 55.300 0.121 0.000 0.861 12 M CB 2.213 34.889 32.600 0.127 0.000 1.733 12 M HN 0.395 nan 8.290 nan 0.000 0.462 13 L N 1.969 123.213 121.223 0.036 0.000 2.375 13 L HA 0.673 4.986 4.340 -0.044 0.000 0.268 13 L C -0.871 176.007 176.870 0.012 0.000 1.058 13 L CA -0.837 54.003 54.840 -0.000 0.000 0.803 13 L CB 1.509 43.521 42.059 -0.079 0.000 1.212 13 L HN 0.591 nan 8.230 nan 0.000 0.451 14 I N 1.155 121.686 120.570 -0.064 0.000 2.447 14 I HA 0.293 4.437 4.170 -0.044 0.000 0.287 14 I C -0.933 175.002 176.117 -0.304 0.000 1.023 14 I CA -0.342 60.851 61.300 -0.178 0.000 1.083 14 I CB 2.115 40.025 38.000 -0.150 0.000 1.245 14 I HN 0.492 nan 8.210 nan 0.000 0.434 15 D N 7.259 127.380 120.400 -0.465 0.000 2.375 15 D HA 0.648 5.262 4.640 -0.044 0.000 0.247 15 D C -1.406 174.734 176.300 -0.267 0.000 1.061 15 D CA -0.357 53.448 54.000 -0.325 0.000 0.834 15 D CB 2.259 42.849 40.800 -0.350 0.000 1.247 15 D HN 0.367 nan 8.370 nan 0.000 0.489 16 L N 1.374 122.543 121.223 -0.089 0.000 2.376 16 L HA 0.660 4.974 4.340 -0.044 0.000 0.258 16 L C -1.217 175.787 176.870 0.224 0.000 1.013 16 L CA -0.668 54.215 54.840 0.071 0.000 0.822 16 L CB 2.375 44.506 42.059 0.119 0.000 1.388 16 L HN 0.386 nan 8.230 nan 0.000 0.413 17 H N 1.797 120.968 119.070 0.169 0.000 2.856 17 H HA 0.609 5.139 4.556 -0.044 0.000 0.355 17 H C -2.093 173.326 175.328 0.153 0.000 1.079 17 H CA -0.567 55.567 56.048 0.142 0.000 1.240 17 H CB 2.606 32.433 29.762 0.109 0.000 1.701 17 H HN 0.904 nan 8.280 nan 0.000 0.527 18 L N 3.440 124.531 121.223 -0.219 0.000 2.365 18 L HA 0.413 4.727 4.340 -0.044 0.000 0.273 18 L C -0.992 175.685 176.870 -0.323 0.000 1.000 18 L CA -0.472 54.294 54.840 -0.123 0.000 0.819 18 L CB 1.776 43.865 42.059 0.049 0.000 1.284 18 L HN 0.488 nan 8.230 nan 0.000 0.418 19 E N 2.410 122.490 120.200 -0.199 0.000 2.246 19 E HA 0.814 5.137 4.350 -0.044 0.000 0.266 19 E C -0.490 175.948 176.600 -0.270 0.000 0.880 19 E CA -0.430 55.830 56.400 -0.233 0.000 0.762 19 E CB 2.065 31.825 29.700 0.100 0.000 1.180 19 E HN 1.014 nan 8.360 nan 0.000 0.416 20 G N -0.119 108.300 108.800 -0.635 0.000 2.660 20 G HA2 0.762 4.696 3.960 -0.044 0.000 0.290 20 G HA3 0.762 4.696 3.960 -0.044 0.000 0.290 20 G C -0.598 174.233 174.900 -0.115 0.000 1.432 20 G CA 0.182 45.063 45.100 -0.365 0.000 0.807 20 G HN 0.838 nan 8.290 nan 0.000 0.485 21 T N -2.776 111.953 114.554 0.292 0.000 2.907 21 T HA 1.015 5.339 4.350 -0.044 0.000 0.292 21 T C -0.436 174.521 174.700 0.429 0.000 1.043 21 T CA -0.019 62.313 62.100 0.387 0.000 1.003 21 T CB 1.034 nan 68.868 nan 0.000 1.084 21 T HN 2.122 nan 8.240 nan 0.000 0.483 26 Y N 6.715 126.957 120.300 -0.097 0.000 2.319 26 Y HA 0.452 4.976 4.550 -0.044 0.000 0.328 26 Y C -1.121 174.776 175.900 -0.004 0.000 1.133 26 Y CA -0.202 57.889 58.100 -0.015 0.000 1.265 26 Y CB 0.414 38.851 38.460 -0.038 0.000 1.218 26 Y HN 0.468 nan 8.280 nan 0.000 0.508 27 F N 1.866 121.336 119.950 -0.800 0.000 2.631 27 F HA 0.853 5.354 4.527 -0.045 0.000 0.308 27 F C -1.294 174.121 175.800 -0.643 0.000 1.097 27 F CA -0.789 56.882 58.000 -0.549 0.000 0.952 27 F CB 0.797 39.744 39.000 -0.089 0.000 1.307 27 F HN 0.498 nan 8.300 nan 0.000 0.450 28 E N 2.406 122.415 120.200 -0.319 0.000 2.272 28 E HA 0.827 5.151 4.350 -0.044 0.000 0.269 28 E C -1.811 174.741 176.600 -0.080 0.000 0.877 28 E CA -0.807 55.407 56.400 -0.310 0.000 0.755 28 E CB 2.340 nan 29.700 nan 0.000 1.192 28 E HN 0.821 nan 8.360 nan 0.000 0.422 29 I N 0.521 121.011 120.570 -0.133 0.000 2.619 29 I HA 0.770 4.914 4.170 -0.044 0.000 0.292 29 I C 0.198 176.260 176.117 -0.092 0.000 1.100 29 I CA -1.011 60.293 61.300 0.007 0.000 1.043 29 I CB 2.182 40.309 38.000 0.212 0.000 1.239 29 I HN 0.715 nan 8.210 nan 0.000 0.420 30 K N 2.995 123.385 120.400 -0.017 0.000 2.340 30 K HA 0.983 5.276 4.320 -0.044 0.000 0.244 30 K C -0.449 176.146 176.600 -0.008 0.000 0.973 30 K CA -0.468 55.839 56.287 0.034 0.000 0.828 30 K CB 2.066 nan 32.500 nan 0.000 1.226 30 K HN 1.005 nan 8.250 nan 0.000 0.437 31 G N 1.336 110.137 108.800 0.002 0.000 2.742 31 G HA2 0.593 4.527 3.960 -0.044 0.000 0.296 31 G HA3 0.593 4.527 3.960 -0.044 0.000 0.296 31 G C -1.536 173.333 174.900 -0.051 0.000 1.436 31 G CA -0.617 44.451 45.100 -0.054 0.000 0.928 31 G HN 0.408 nan 8.290 nan 0.000 0.520 32 K N -0.008 120.355 120.400 -0.061 0.000 2.318 32 K HA 0.837 5.130 4.320 -0.044 0.000 0.249 32 K C -0.250 176.308 176.600 -0.071 0.000 0.942 32 K CA -0.696 55.549 56.287 -0.070 0.000 0.808 32 K CB 2.729 35.201 32.500 -0.045 0.000 1.189 32 K HN 0.926 nan 8.250 nan 0.000 0.428 33 G N 0.118 108.868 108.800 -0.084 0.000 2.645 33 G HA2 0.495 4.428 3.960 -0.044 0.000 0.292 33 G HA3 0.495 4.428 3.960 -0.044 0.000 0.292 33 G C -1.540 173.327 174.900 -0.056 0.000 1.415 33 G CA -0.442 44.615 45.100 -0.071 0.000 0.785 33 G HN 0.177 nan 8.290 nan 0.000 0.483 34 K N -1.324 119.042 120.400 -0.058 0.000 2.464 34 K HA 0.899 5.193 4.320 -0.044 0.000 0.253 34 K C -0.058 176.479 176.600 -0.105 0.000 0.933 34 K CA -0.235 56.038 56.287 -0.025 0.000 0.801 34 K CB 1.956 34.465 32.500 0.015 0.000 1.271 34 K HN 1.528 nan 8.250 nan 0.000 0.430 35 G N 0.418 109.199 108.800 -0.032 0.000 2.680 35 G HA2 0.574 4.507 3.960 -0.044 0.000 0.290 35 G HA3 0.574 4.507 3.960 -0.044 0.000 0.290 35 G C -1.513 173.561 174.900 0.290 0.000 1.355 35 G CA -0.673 44.352 45.100 -0.125 0.000 0.903 35 G HN 0.378 nan 8.290 nan 0.000 0.474 36 Q N 0.500 120.505 119.800 0.340 0.000 2.616 36 Q HA 0.334 4.648 4.340 -0.044 0.000 0.250 36 Q C -2.084 174.152 176.000 0.393 0.000 0.991 36 Q CA -1.622 54.371 55.803 0.318 0.000 0.707 36 Q CB 2.793 31.647 28.738 0.193 0.000 1.247 36 Q HN 0.231 nan 8.270 nan 0.000 0.491 37 P HA -0.209 nan 4.420 nan 0.000 0.216 37 P C 0.572 177.974 177.300 0.170 0.000 1.153 37 P CA 1.295 64.501 63.100 0.178 0.000 0.858 37 P CB 0.420 32.119 31.700 -0.002 0.000 0.789 38 N N -1.049 117.750 118.700 0.165 0.000 2.216 38 N HA -0.124 4.590 4.740 -0.044 0.000 0.183 38 N C 1.865 177.544 175.510 0.283 0.000 1.017 38 N CA 1.602 54.763 53.050 0.184 0.000 0.861 38 N CB -0.343 38.229 38.487 0.141 0.000 0.986 38 N HN 0.236 nan 8.380 nan 0.000 0.428 39 E N 0.588 120.918 120.200 0.217 0.000 2.427 39 E HA 0.185 4.509 4.350 -0.044 0.000 0.196 39 E C 1.227 177.923 176.600 0.159 0.000 1.028 39 E CA 0.660 57.155 56.400 0.159 0.000 0.864 39 E CB -0.909 28.863 29.700 0.120 0.000 0.813 39 E HN 0.407 nan 8.360 nan 0.000 0.514 40 G N 0.657 109.593 108.800 0.227 0.000 2.198 40 G HA2 -0.193 3.740 3.960 -0.044 0.000 0.257 40 G HA3 -0.193 3.740 3.960 -0.044 0.000 0.257 40 G C 0.539 175.514 174.900 0.125 0.000 1.042 40 G CA 1.170 46.394 45.100 0.206 0.000 0.791 40 G HN 1.433 nan 8.290 nan 0.000 0.502 41 T N -2.352 112.276 114.554 0.123 0.000 2.893 41 T HA 0.727 5.051 4.350 -0.044 0.000 0.291 41 T C -0.584 174.026 174.700 -0.150 0.000 1.028 41 T CA -0.223 61.858 62.100 -0.031 0.000 0.995 41 T CB 2.431 71.335 68.868 0.060 0.000 1.051 41 T HN 1.393 nan 8.240 nan 0.000 0.470 42 N N -0.612 117.866 118.700 -0.370 0.000 2.405 42 N HA 0.571 5.285 4.740 -0.044 0.000 0.274 42 N C -1.703 173.591 175.510 -0.360 0.000 1.170 42 N CA -0.866 51.896 53.050 -0.480 0.000 0.848 42 N CB 2.140 40.023 38.487 -1.005 0.000 1.629 42 N HN 0.575 nan 8.380 nan 0.000 0.481 43 T N 0.725 115.148 114.554 -0.219 0.000 2.841 43 T HA 0.611 4.935 4.350 -0.044 0.000 0.285 43 T C -0.725 173.908 174.700 -0.112 0.000 0.991 43 T CA -0.637 61.369 62.100 -0.157 0.000 0.966 43 T CB 1.043 69.869 68.868 -0.069 0.000 0.962 43 T HN 0.698 nan 8.240 nan 0.000 0.438 44 V N 0.761 120.623 119.914 -0.085 0.000 2.823 44 V HA 0.903 4.996 4.120 -0.044 0.000 0.312 44 V C -0.475 175.596 176.094 -0.039 0.000 1.072 44 V CA -0.716 61.554 62.300 -0.049 0.000 0.937 44 V CB 2.097 33.912 31.823 -0.013 0.000 1.013 44 V HN 0.780 nan 8.190 nan 0.000 0.430 45 T N 6.411 120.936 114.554 -0.049 0.000 2.786 45 T HA 0.706 5.030 4.350 -0.044 0.000 0.283 45 T C -0.746 173.894 174.700 -0.101 0.000 0.992 45 T CA -0.390 61.675 62.100 -0.059 0.000 0.954 45 T CB 1.028 69.877 68.868 -0.030 0.000 0.934 45 T HN 0.574 nan 8.240 nan 0.000 0.440 46 L N 2.482 123.618 121.223 -0.145 0.000 2.334 46 L HA 0.873 5.187 4.340 -0.044 0.000 0.273 46 L C 0.366 177.160 176.870 -0.126 0.000 1.013 46 L CA -0.943 53.793 54.840 -0.174 0.000 0.816 46 L CB 0.719 42.595 42.059 -0.304 0.000 1.278 46 L HN 0.862 nan 8.230 nan 0.000 0.431 47 E N 1.300 121.460 120.200 -0.066 0.000 2.256 47 E HA 0.589 4.913 4.350 -0.044 0.000 0.268 47 E C -0.984 175.632 176.600 0.027 0.000 0.877 47 E CA -0.673 55.702 56.400 -0.041 0.000 0.757 47 E CB 2.001 31.681 29.700 -0.034 0.000 1.183 47 E HN 0.377 nan 8.360 nan 0.000 0.418 48 V N 4.056 124.001 119.914 0.052 0.000 2.421 48 V HA 0.162 4.255 4.120 -0.044 0.000 0.271 48 V C 1.094 177.223 176.094 0.058 0.000 1.031 48 V CA 0.531 62.892 62.300 0.102 0.000 1.032 48 V CB 0.176 32.073 31.823 0.124 0.000 1.009 48 V HN 1.005 nan 8.190 nan 0.000 0.477 49 T N 3.959 118.545 114.554 0.054 0.000 2.925 49 T HA 0.116 4.440 4.350 -0.044 0.000 0.232 49 T C 1.212 175.945 174.700 0.055 0.000 1.055 49 T CA 0.864 62.994 62.100 0.050 0.000 1.419 49 T CB -0.059 68.847 68.868 0.063 0.000 1.094 49 T HN 0.682 nan 8.240 nan 0.000 0.423 50 K N 1.617 122.049 120.400 0.054 0.000 2.206 50 K HA 0.572 4.866 4.320 -0.044 0.000 0.268 50 K C 0.432 177.063 176.600 0.051 0.000 1.111 50 K CA -0.019 56.309 56.287 0.069 0.000 0.955 50 K CB -0.554 nan 32.500 nan 0.000 1.406 50 K HN 1.074 nan 8.250 nan 0.000 0.427 51 G N 0.233 109.073 108.800 0.067 0.000 3.285 51 G HA2 0.455 4.389 3.960 -0.044 0.000 0.685 51 G HA3 0.455 4.389 3.960 -0.044 0.000 0.685 51 G C 0.321 175.295 174.900 0.123 0.000 0.938 51 G CA 0.013 45.162 45.100 0.081 0.000 0.778 51 G HN 2.175 nan 8.290 nan 0.000 0.515 52 G N 3.249 112.133 108.800 0.140 0.000 2.238 52 G HA2 0.632 4.566 3.960 -0.044 0.000 0.276 52 G HA3 0.632 4.566 3.960 -0.044 0.000 0.276 52 G C -2.303 172.649 174.900 0.086 0.000 1.744 52 G CA 0.009 45.178 45.100 0.116 0.000 0.912 52 G HN 0.916 nan 8.290 nan 0.000 0.744 53 P HA -0.107 nan 4.420 nan 0.000 0.158 53 P C 0.958 178.186 177.300 -0.120 0.000 0.792 53 P CA 0.467 63.537 63.100 -0.050 0.000 1.125 53 P CB -0.200 31.477 31.700 -0.038 0.000 1.321 54 L N 5.299 126.397 121.223 -0.209 0.000 2.678 54 L HA -0.098 4.216 4.340 -0.044 0.000 0.285 54 L C -0.602 175.988 176.870 -0.467 0.000 1.233 54 L CA -0.619 53.942 54.840 -0.465 0.000 0.920 54 L CB -0.105 41.459 42.059 -0.826 0.000 1.176 54 L HN 0.286 nan 8.230 nan 0.000 0.495 55 P HA 0.055 nan 4.420 nan 0.000 0.255 55 P C -0.596 176.628 177.300 -0.126 0.000 1.357 55 P CA 0.286 63.225 63.100 -0.268 0.000 0.839 55 P CB -0.162 31.345 31.700 -0.321 0.000 1.356 56 F N -2.905 116.892 119.950 -0.256 0.000 2.664 56 F HA 0.795 5.295 4.527 -0.045 0.000 0.317 56 F C 0.162 175.851 175.800 -0.185 0.000 1.108 56 F CA -1.785 56.064 58.000 -0.251 0.000 0.957 56 F CB 0.359 39.151 39.000 -0.347 0.000 1.365 56 F HN -0.202 nan 8.300 nan 0.000 0.475 57 G N 1.545 110.368 108.800 0.038 0.000 2.365 57 G HA2 0.022 3.955 3.960 -0.044 0.000 0.249 57 G HA3 0.022 3.955 3.960 -0.044 0.000 0.249 57 G C 0.241 175.201 174.900 0.099 0.000 1.288 57 G CA -0.451 44.675 45.100 0.043 0.000 0.887 57 G HN 0.993 nan 8.290 nan 0.000 0.524 58 W N 2.540 123.735 121.300 -0.174 0.000 2.338 58 W HA -0.188 4.445 4.660 -0.045 0.000 0.304 58 W C 1.791 178.297 176.519 -0.021 0.000 1.212 58 W CA 1.568 58.797 57.345 -0.193 0.000 1.264 58 W CB -0.120 29.144 29.460 -0.326 0.000 1.142 58 W HN 0.894 nan 8.180 nan 0.000 0.512 59 H N 0.702 119.903 119.070 0.219 0.000 2.422 59 H HA -0.206 4.323 4.556 -0.044 0.000 0.298 59 H C 2.158 177.676 175.328 0.317 0.000 1.098 59 H CA 2.703 58.890 56.048 0.232 0.000 1.315 59 H CB -0.749 29.026 29.762 0.020 0.000 1.382 59 H HN 0.332 nan 8.280 nan 0.000 0.523 60 I N -1.261 119.483 120.570 0.290 0.000 2.657 60 I HA -0.178 3.965 4.170 -0.044 0.000 0.261 60 I C 1.279 177.562 176.117 0.277 0.000 1.212 60 I CA 1.420 62.965 61.300 0.408 0.000 1.453 60 I CB -0.324 37.805 38.000 0.214 0.000 1.092 60 I HN 0.150 nan 8.210 nan 0.000 0.452 61 L N -0.228 120.951 121.223 -0.073 0.000 2.416 61 L HA 0.027 4.341 4.340 -0.044 0.000 0.216 61 L C 2.632 179.258 176.870 -0.406 0.000 1.098 61 L CA 0.097 54.675 54.840 -0.437 0.000 0.840 61 L CB -0.495 41.072 42.059 -0.821 0.000 0.981 61 L HN 0.365 nan 8.230 nan 0.000 0.462 62 C N 1.150 120.454 119.300 0.006 0.000 2.376 62 C HA -0.140 4.293 4.460 -0.044 0.000 0.275 62 C C 0.127 175.149 174.990 0.053 0.000 1.200 62 C CA 1.092 60.251 59.018 0.236 0.000 1.756 62 C CB -1.759 26.255 27.740 0.456 0.000 2.050 62 C HN 0.383 nan 8.230 nan 0.000 0.460 63 P HA -0.015 nan 4.420 nan 0.000 0.233 63 P C 1.249 178.473 177.300 -0.126 0.000 1.167 63 P CA 1.106 64.090 63.100 -0.193 0.000 0.770 63 P CB -0.180 31.293 31.700 -0.379 0.000 0.837 64 Q N -0.503 119.207 119.800 -0.150 0.000 2.079 64 Q HA 0.004 4.318 4.340 -0.044 0.000 0.200 64 Q C 0.903 176.912 176.000 0.016 0.000 0.974 64 Q CA 1.060 56.833 55.803 -0.051 0.000 0.840 64 Q CB -1.076 27.498 28.738 -0.273 0.000 0.898 64 Q HN 0.320 nan 8.270 nan 0.000 0.430 70 K N 1.495 122.001 120.400 0.176 0.000 2.569 70 K HA 0.201 4.495 4.320 -0.044 0.000 0.193 70 K C 1.316 177.897 176.600 -0.031 0.000 1.026 70 K CA 0.517 56.816 56.287 0.020 0.000 1.093 70 K CB -0.129 32.277 32.500 -0.157 0.000 0.849 70 K HN 0.568 nan 8.250 nan 0.000 0.509 71 A N 0.136 122.920 122.820 -0.060 0.000 2.067 71 A HA -0.036 4.258 4.320 -0.044 0.000 0.219 71 A C 1.000 178.419 177.584 -0.274 0.000 1.158 71 A CA 0.601 52.516 52.037 -0.203 0.000 0.661 71 A CB -0.425 18.367 19.000 -0.346 0.000 0.801 71 A HN 0.231 nan 8.150 nan 0.000 0.452 72 F N 0.436 120.382 119.950 -0.006 0.000 2.954 72 F HA 0.331 4.830 4.527 -0.047 0.000 0.300 72 F C -0.232 175.590 175.800 0.037 0.000 1.206 72 F CA -0.110 57.908 58.000 0.029 0.000 1.345 72 F CB 0.386 39.398 39.000 0.019 0.000 1.206 72 F HN -0.161 nan 8.300 nan 0.000 0.537 73 V N -0.211 119.810 119.914 0.179 0.000 2.487 73 V HA 0.141 4.235 4.120 -0.044 0.000 0.298 73 V C -0.312 175.894 176.094 0.186 0.000 1.028 73 V CA -1.131 61.250 62.300 0.135 0.000 0.860 73 V CB 1.375 33.233 31.823 0.058 0.000 0.991 73 V HN 0.239 nan 8.190 nan 0.000 0.427 74 H N 4.130 123.227 119.070 0.045 0.000 3.046 74 H HA 0.267 4.793 4.556 -0.051 0.000 0.303 74 H C -0.513 174.783 175.328 -0.053 0.000 1.002 74 H CA 0.562 56.636 56.048 0.044 0.000 1.460 74 H CB 0.120 29.895 29.762 0.020 0.000 1.493 74 H HN 0.712 nan 8.280 nan 0.000 0.559 75 H N 5.689 124.467 119.070 -0.487 0.000 2.466 75 H HA 0.293 4.828 4.556 -0.035 0.000 0.338 75 H C -1.984 173.031 175.328 -0.522 0.000 1.091 75 H CA -1.955 53.856 56.048 -0.395 0.000 1.207 75 H CB 1.112 30.728 29.762 -0.243 0.000 1.466 75 H HN 0.687 nan 8.280 nan 0.000 0.493 76 P HA 0.132 nan 4.420 nan 0.000 0.272 76 P C 0.855 178.117 177.300 -0.064 0.000 1.240 76 P CA 0.099 63.121 63.100 -0.129 0.000 0.791 76 P CB 0.456 32.125 31.700 -0.051 0.000 0.978 77 D N 0.376 120.763 120.400 -0.021 0.000 2.263 77 D HA -0.175 4.438 4.640 -0.044 0.000 0.208 77 D C 1.174 177.480 176.300 0.010 0.000 0.971 77 D CA 1.549 55.546 54.000 -0.005 0.000 0.867 77 D CB -0.976 nan 40.800 nan 0.000 0.929 77 D HN 0.666 nan 8.370 nan 0.000 0.492 78 N N -0.601 118.119 118.700 0.033 0.000 2.446 78 N HA 0.083 4.797 4.740 -0.044 0.000 0.179 78 N C 0.326 175.881 175.510 0.075 0.000 1.054 78 N CA 0.139 53.241 53.050 0.086 0.000 0.905 78 N CB 0.484 39.081 38.487 0.184 0.000 0.973 78 N HN 0.394 nan 8.380 nan 0.000 0.448 79 I N 1.575 122.132 120.570 -0.023 0.000 2.330 79 I HA 0.158 4.302 4.170 -0.044 0.000 0.289 79 I C 0.598 176.669 176.117 -0.075 0.000 1.001 79 I CA -0.784 60.459 61.300 -0.096 0.000 1.193 79 I CB 0.776 38.626 38.000 -0.249 0.000 1.345 79 I HN 0.197 nan 8.210 nan 0.000 0.461 80 H N 3.712 122.727 119.070 -0.091 0.000 3.070 80 H HA 0.002 4.532 4.556 -0.044 0.000 0.313 80 H C -0.174 175.034 175.328 -0.198 0.000 0.997 80 H CA -0.193 55.793 56.048 -0.103 0.000 1.438 80 H CB 0.277 30.006 29.762 -0.056 0.000 1.455 80 H HN 0.630 nan 8.280 nan 0.000 0.575 81 D N 2.488 122.711 120.400 -0.296 0.000 2.483 81 D HA 0.001 4.614 4.640 -0.044 0.000 0.220 81 D C 1.030 177.147 176.300 -0.306 0.000 1.173 81 D CA -0.137 53.518 54.000 -0.575 0.000 0.964 81 D CB -0.615 39.832 40.800 -0.590 0.000 1.046 81 D HN 0.706 nan 8.370 nan 0.000 0.517 82 Y N 3.360 123.448 120.300 -0.352 0.000 2.128 82 Y HA -0.228 4.295 4.550 -0.045 0.000 0.284 82 Y C 1.602 177.328 175.900 -0.290 0.000 1.154 82 Y CA 1.740 59.684 58.100 -0.261 0.000 1.149 82 Y CB 0.025 38.347 38.460 -0.231 0.000 0.976 82 Y HN 0.382 nan 8.280 nan 0.000 0.505 83 L N -0.947 120.046 121.223 -0.382 0.000 2.095 83 L HA -0.176 4.138 4.340 -0.044 0.000 0.204 83 L C 2.524 179.279 176.870 -0.191 0.000 1.080 83 L CA 1.274 55.799 54.840 -0.525 0.000 0.759 83 L CB -0.687 41.011 42.059 -0.603 0.000 0.914 83 L HN -0.146 nan 8.230 nan 0.000 0.439 84 K N 0.127 120.457 120.400 -0.116 0.000 2.097 84 K HA -0.093 4.201 4.320 -0.044 0.000 0.206 84 K C 1.838 178.497 176.600 0.099 0.000 1.049 84 K CA 1.056 57.376 56.287 0.056 0.000 0.933 84 K CB -0.602 31.855 32.500 -0.072 0.000 0.717 84 K HN 0.177 nan 8.250 nan 0.000 0.442 85 L N 1.287 122.469 121.223 -0.068 0.000 2.554 85 L HA 0.033 4.347 4.340 -0.044 0.000 0.226 85 L C 2.229 179.026 176.870 -0.121 0.000 1.137 85 L CA 1.094 55.892 54.840 -0.070 0.000 0.863 85 L CB -0.319 41.681 42.059 -0.098 0.000 0.985 85 L HN 0.332 nan 8.230 nan 0.000 0.451 86 S N -1.369 114.188 115.700 -0.239 0.000 2.489 86 S HA 0.032 4.476 4.470 -0.044 0.000 0.228 86 S C 0.681 175.094 174.600 -0.313 0.000 0.995 86 S CA -0.097 57.884 58.200 -0.364 0.000 0.934 86 S CB -0.431 62.419 63.200 -0.585 0.000 0.771 86 S HN 0.101 nan 8.310 nan 0.000 0.522 87 F N 2.711 122.658 119.950 -0.004 0.000 2.370 87 F HA 0.423 4.923 4.527 -0.045 0.000 0.324 87 F C -0.876 174.932 175.800 0.014 0.000 1.116 87 F CA -2.139 55.892 58.000 0.051 0.000 1.123 87 F CB 0.509 39.579 39.000 0.117 0.000 1.238 87 F HN -0.070 nan 8.300 nan 0.000 0.536 88 P HA -0.062 nan 4.420 nan 0.000 0.225 88 P C 0.826 178.257 177.300 0.218 0.000 1.156 88 P CA 0.982 64.245 63.100 0.272 0.000 0.787 88 P CB 0.291 32.074 31.700 0.137 0.000 0.802 89 E N 0.509 120.747 120.200 0.062 0.000 2.049 89 E HA 0.067 4.391 4.350 -0.044 0.000 0.198 89 E C 1.407 177.961 176.600 -0.076 0.000 1.007 89 E CA 1.844 58.237 56.400 -0.011 0.000 0.809 89 E CB -0.845 28.822 29.700 -0.055 0.000 0.749 89 E HN 0.405 nan 8.360 nan 0.000 0.450 90 G N -1.533 107.054 108.800 -0.356 0.000 2.466 90 G HA2 0.012 3.945 3.960 -0.044 0.000 0.316 90 G HA3 0.012 3.945 3.960 -0.044 0.000 0.316 90 G C -1.086 173.588 174.900 -0.376 0.000 1.270 90 G CA -0.492 44.219 45.100 -0.647 0.000 0.982 90 G HN 0.427 nan 8.290 nan 0.000 0.506 91 Y N -2.386 117.684 120.300 -0.384 0.000 2.725 91 Y HA 0.844 5.369 4.550 -0.043 0.000 0.333 91 Y C -0.026 175.827 175.900 -0.078 0.000 1.242 91 Y CA -0.268 57.710 58.100 -0.202 0.000 1.059 91 Y CB 1.190 39.528 38.460 -0.203 0.000 1.306 91 Y HN 1.572 nan 8.280 nan 0.000 0.454 92 T N -0.507 114.042 114.554 -0.008 0.000 2.907 92 T HA 0.674 4.997 4.350 -0.044 0.000 0.292 92 T C -1.292 173.493 174.700 0.142 0.000 1.043 92 T CA -0.624 61.385 62.100 -0.151 0.000 1.003 92 T CB 1.780 70.587 68.868 -0.101 0.000 1.084 92 T HN 1.164 nan 8.240 nan 0.000 0.483 93 W N -0.526 120.757 121.300 -0.029 0.000 2.844 93 W HA 0.819 5.456 4.660 -0.039 0.000 0.340 93 W C -0.834 175.617 176.519 -0.113 0.000 1.093 93 W CA -1.093 56.223 57.345 -0.047 0.000 1.212 93 W CB 0.934 30.348 29.460 -0.078 0.000 1.422 93 W HN 1.005 nan 8.180 nan 0.000 0.515 94 E N 2.389 122.731 120.200 0.237 0.000 2.187 94 E HA 0.582 4.906 4.350 -0.044 0.000 0.268 94 E C -1.415 175.263 176.600 0.129 0.000 0.896 94 E CA -1.365 55.125 56.400 0.150 0.000 0.766 94 E CB 2.720 nan 29.700 nan 0.000 1.142 94 E HN 0.538 nan 8.360 nan 0.000 0.408 95 R N 1.151 121.750 120.500 0.165 0.000 2.621 95 R HA 0.608 4.922 4.340 -0.044 0.000 0.292 95 R C -0.828 175.458 176.300 -0.024 0.000 0.969 95 R CA -0.243 55.866 56.100 0.016 0.000 0.887 95 R CB 1.731 32.026 30.300 -0.008 0.000 1.180 95 R HN 0.672 nan 8.270 nan 0.000 0.450 96 S N 4.340 119.997 115.700 -0.072 0.000 2.482 96 S HA 0.566 5.010 4.470 -0.044 0.000 0.303 96 S C -0.255 174.260 174.600 -0.141 0.000 1.091 96 S CA -0.954 57.179 58.200 -0.112 0.000 1.057 96 S CB 1.585 64.753 63.200 -0.055 0.000 1.031 96 S HN 0.559 nan 8.310 nan 0.000 0.485 97 M N 3.337 122.806 119.600 -0.219 0.000 2.053 97 M HA 0.291 4.745 4.480 -0.044 0.000 0.297 97 M C -1.529 174.531 176.300 -0.400 0.000 0.921 97 M CA -0.323 54.812 55.300 -0.274 0.000 0.918 97 M CB 1.205 33.703 32.600 -0.170 0.000 1.499 97 M HN 0.788 nan 8.290 nan 0.000 0.422 98 H N 2.462 121.357 119.070 -0.293 0.000 2.594 98 H HA 0.450 4.979 4.556 -0.045 0.000 0.304 98 H C -1.006 174.124 175.328 -0.330 0.000 1.068 98 H CA 0.226 56.150 56.048 -0.207 0.000 1.308 98 H CB 0.602 30.291 29.762 -0.123 0.000 1.409 98 H HN 0.410 nan 8.280 nan 0.000 0.460 99 F N 0.847 120.768 119.950 -0.049 0.000 2.378 99 F HA 0.122 4.623 4.527 -0.043 0.000 0.325 99 F C 1.875 177.610 175.800 -0.109 0.000 1.097 99 F CA -0.599 57.305 58.000 -0.159 0.000 1.079 99 F CB 1.062 39.943 39.000 -0.199 0.000 1.240 99 F HN 0.643 nan 8.300 nan 0.000 0.519 100 E N -0.324 119.898 120.200 0.036 0.000 2.268 100 E HA -0.192 4.131 4.350 -0.044 0.000 0.195 100 E C 0.504 177.185 176.600 0.134 0.000 0.995 100 E CA 1.453 57.897 56.400 0.073 0.000 0.836 100 E CB -0.391 29.348 29.700 0.064 0.000 0.763 100 E HN 0.666 nan 8.360 nan 0.000 0.491 101 D N -0.335 120.199 120.400 0.223 0.000 2.342 101 D HA 0.128 4.742 4.640 -0.044 0.000 0.221 101 D C 1.201 177.551 176.300 0.083 0.000 1.101 101 D CA 0.310 54.420 54.000 0.182 0.000 0.837 101 D CB 0.551 41.504 40.800 0.255 0.000 0.938 101 D HN 0.331 nan 8.370 nan 0.000 0.508 102 G N -0.910 107.918 108.800 0.047 0.000 2.179 102 G HA2 -0.124 3.809 3.960 -0.044 0.000 0.220 102 G HA3 -0.124 3.809 3.960 -0.044 0.000 0.220 102 G C 0.584 175.390 174.900 -0.157 0.000 0.990 102 G CA -0.221 44.866 45.100 -0.021 0.000 0.646 102 G HN 0.753 nan 8.290 nan 0.000 0.517 103 G N -0.158 108.451 108.800 -0.318 0.000 2.370 103 G HA2 0.656 4.590 3.960 -0.044 0.000 0.272 103 G HA3 0.656 4.590 3.960 -0.044 0.000 0.272 103 G C -0.509 174.065 174.900 -0.543 0.000 1.208 103 G CA -0.015 44.470 45.100 -1.025 0.000 0.856 103 G HN 1.116 nan 8.290 nan 0.000 0.500 104 L N 2.844 123.784 121.223 -0.472 0.000 2.356 104 L HA 0.644 4.958 4.340 -0.044 0.000 0.277 104 L C -0.690 176.166 176.870 -0.024 0.000 0.996 104 L CA -0.746 53.971 54.840 -0.204 0.000 0.822 104 L CB 1.650 43.559 42.059 -0.249 0.000 1.256 104 L HN 0.441 nan 8.230 nan 0.000 0.413 105 C N 4.179 123.497 119.300 0.029 0.000 2.298 105 C HA 0.578 5.012 4.460 -0.044 0.000 0.323 105 C C -0.109 174.761 174.990 -0.201 0.000 1.284 105 C CA -0.798 58.172 59.018 -0.079 0.000 1.577 105 C CB 0.134 27.926 27.740 0.088 0.000 2.249 105 C HN 0.875 nan 8.230 nan 0.000 0.497 106 C N 4.635 123.776 119.300 -0.264 0.000 2.295 106 C HA 0.738 5.172 4.460 -0.044 0.000 0.331 106 C C -0.210 174.664 174.990 -0.194 0.000 1.280 106 C CA -0.367 58.540 59.018 -0.185 0.000 1.746 106 C CB -1.047 26.610 27.740 -0.137 0.000 2.328 106 C HN 0.723 nan 8.230 nan 0.000 0.521 107 I N 3.396 123.936 120.570 -0.049 0.000 2.534 107 I HA 0.520 4.663 4.170 -0.044 0.000 0.288 107 I C 0.322 176.503 176.117 0.106 0.000 1.077 107 I CA -0.088 61.252 61.300 0.067 0.000 1.051 107 I CB 2.052 40.213 38.000 0.269 0.000 1.234 107 I HN 0.671 nan 8.210 nan 0.000 0.425 108 T N 1.138 115.646 114.554 -0.078 0.000 2.912 108 T HA 0.714 5.038 4.350 -0.044 0.000 0.288 108 T C -0.665 173.645 174.700 -0.649 0.000 1.030 108 T CA -0.775 61.157 62.100 -0.279 0.000 1.020 108 T CB 2.003 70.764 68.868 -0.178 0.000 1.056 108 T HN 0.470 nan 8.240 nan 0.000 0.480 109 N N 1.105 119.165 118.700 -1.068 0.000 2.397 109 N HA 0.258 4.971 4.740 -0.044 0.000 0.291 109 N C -2.177 172.870 175.510 -0.772 0.000 1.065 109 N CA -0.437 51.961 53.050 -1.086 0.000 0.884 109 N CB 2.338 39.690 38.487 -1.893 0.000 1.551 109 N HN 0.820 nan 8.380 nan 0.000 0.487 110 D N 3.591 123.742 120.400 -0.415 0.000 2.232 110 D HA 0.369 4.983 4.640 -0.044 0.000 0.242 110 D C -0.514 175.666 176.300 -0.199 0.000 1.093 110 D CA -0.222 53.606 54.000 -0.287 0.000 0.845 110 D CB 0.951 41.663 40.800 -0.146 0.000 1.124 110 D HN 0.513 nan 8.370 nan 0.000 0.467 111 I N 3.003 123.417 120.570 -0.260 0.000 2.382 111 I HA 0.140 4.283 4.170 -0.044 0.000 0.286 111 I C 0.291 176.528 176.117 0.199 0.000 1.002 111 I CA -0.362 60.928 61.300 -0.018 0.000 1.135 111 I CB 1.629 39.488 38.000 -0.234 0.000 1.288 111 I HN 0.232 nan 8.210 nan 0.000 0.448 112 S N 6.405 122.331 115.700 0.376 0.000 2.664 112 S HA 0.832 5.275 4.470 -0.044 0.000 0.304 112 S C -0.819 174.128 174.600 0.579 0.000 1.099 112 S CA -0.861 57.580 58.200 0.402 0.000 1.003 112 S CB 2.463 65.798 63.200 0.226 0.000 1.092 112 S HN 0.429 nan 8.310 nan 0.000 0.525 113 L N 0.699 122.198 121.223 0.460 0.000 2.457 113 L HA 0.726 5.040 4.340 -0.044 0.000 0.266 113 L C -0.335 176.640 176.870 0.176 0.000 0.979 113 L CA 0.114 55.117 54.840 0.272 0.000 0.857 113 L CB 0.981 43.117 42.059 0.128 0.000 1.213 113 L HN 1.119 nan 8.230 nan 0.000 0.418 114 T N 2.160 116.837 114.554 0.205 0.000 2.812 114 T HA 0.685 5.009 4.350 -0.044 0.000 0.282 114 T C 0.629 175.392 174.700 0.105 0.000 0.990 114 T CA -0.063 62.107 62.100 0.117 0.000 0.960 114 T CB 0.992 69.888 68.868 0.046 0.000 0.948 114 T HN 1.449 nan 8.240 nan 0.000 0.438 115 G N 2.832 111.649 108.800 0.028 0.000 2.550 115 G HA2 -0.258 3.675 3.960 -0.044 0.000 0.277 115 G HA3 -0.258 3.675 3.960 -0.044 0.000 0.277 115 G C 0.634 175.488 174.900 -0.077 0.000 1.190 115 G CA 0.417 45.514 45.100 -0.006 0.000 0.971 115 G HN 1.655 nan 8.290 nan 0.000 0.559 116 N N 0.374 119.017 118.700 -0.095 0.000 2.376 116 N HA 0.296 5.010 4.740 -0.044 0.000 0.249 116 N C -0.178 175.184 175.510 -0.247 0.000 1.140 116 N CA 0.667 53.612 53.050 -0.176 0.000 0.870 116 N CB 0.152 38.574 38.487 -0.108 0.000 1.124 116 N HN 0.881 nan 8.380 nan 0.000 0.505 117 C N 0.908 120.056 119.300 -0.255 0.000 2.397 117 C HA 0.575 5.009 4.460 -0.044 0.000 0.325 117 C C -0.584 174.189 174.990 -0.362 0.000 1.201 117 C CA -0.997 57.829 59.018 -0.321 0.000 1.377 117 C CB -0.701 26.848 27.740 -0.319 0.000 2.038 117 C HN 0.324 nan 8.230 nan 0.000 0.457 118 F N 4.507 124.359 119.950 -0.164 0.000 2.443 118 F HA 0.407 4.908 4.527 -0.043 0.000 0.353 118 F C -0.043 175.601 175.800 -0.260 0.000 1.101 118 F CA 0.081 58.066 58.000 -0.025 0.000 1.226 118 F CB 0.597 39.714 39.000 0.194 0.000 1.140 118 F HN 0.518 nan 8.300 nan 0.000 0.557 119 Y N 2.453 122.940 120.300 0.312 0.000 2.328 119 Y HA 0.361 4.885 4.550 -0.043 0.000 0.336 119 Y C -0.680 175.434 175.900 0.357 0.000 0.960 119 Y CA -1.215 56.993 58.100 0.180 0.000 1.134 119 Y CB 0.797 39.332 38.460 0.124 0.000 1.166 119 Y HN 0.434 nan 8.280 nan 0.000 0.464 120 Y N 1.644 122.086 120.300 0.237 0.000 2.323 120 Y HA 0.306 4.830 4.550 -0.044 0.000 0.331 120 Y C -0.130 175.842 175.900 0.120 0.000 1.092 120 Y CA -1.111 57.071 58.100 0.136 0.000 1.150 120 Y CB 1.476 40.020 38.460 0.139 0.000 1.200 120 Y HN 0.475 nan 8.280 nan 0.000 0.472 121 D N 4.197 124.703 120.400 0.176 0.000 2.432 121 D HA 0.334 4.948 4.640 -0.044 0.000 0.265 121 D C -1.005 175.294 176.300 -0.001 0.000 1.160 121 D CA -0.198 53.864 54.000 0.103 0.000 0.911 121 D CB 0.164 40.992 40.800 0.047 0.000 1.052 121 D HN 0.383 nan 8.370 nan 0.000 0.508 122 I N 1.748 122.347 120.570 0.049 0.000 2.353 122 I HA 0.443 4.586 4.170 -0.044 0.000 0.293 122 I C 0.753 176.868 176.117 -0.003 0.000 0.992 122 I CA -0.704 60.574 61.300 -0.037 0.000 1.268 122 I CB 1.339 39.357 38.000 0.030 0.000 1.387 122 I HN 0.178 nan 8.210 nan 0.000 0.478 123 K N 6.316 126.695 120.400 -0.034 0.000 2.244 123 K HA 0.649 4.943 4.320 -0.044 0.000 0.260 123 K C -1.537 175.106 176.600 0.072 0.000 0.951 123 K CA -0.473 55.822 56.287 0.012 0.000 0.826 123 K CB 1.724 nan 32.500 nan 0.000 1.108 123 K HN 0.519 nan 8.250 nan 0.000 0.433 124 F N 1.274 121.175 119.950 -0.082 0.000 2.551 124 F HA 0.705 5.205 4.527 -0.045 0.000 0.316 124 F C -0.436 175.360 175.800 -0.007 0.000 1.089 124 F CA -0.289 57.683 58.000 -0.047 0.000 0.915 124 F CB 2.644 41.600 39.000 -0.073 0.000 1.186 124 F HN 0.484 nan 8.300 nan 0.000 0.456 125 T N 3.519 117.728 114.554 -0.575 0.000 2.991 125 T HA 0.596 4.920 4.350 -0.044 0.000 0.303 125 T C -0.613 173.808 174.700 -0.465 0.000 1.015 125 T CA -0.815 61.102 62.100 -0.305 0.000 1.007 125 T CB 1.522 70.301 68.868 -0.147 0.000 1.034 125 T HN 0.892 nan 8.240 nan 0.000 0.446 126 G N 2.140 110.867 108.800 -0.121 0.000 2.866 126 G HA2 0.586 4.520 3.960 -0.044 0.000 0.291 126 G HA3 0.586 4.520 3.960 -0.044 0.000 0.291 126 G C -0.421 174.631 174.900 0.253 0.000 1.476 126 G CA -0.651 44.511 45.100 0.103 0.000 1.048 126 G HN 0.870 nan 8.290 nan 0.000 0.542 127 L N -0.738 120.602 121.223 0.194 0.000 2.333 127 L HA 0.964 5.277 4.340 -0.044 0.000 0.269 127 L C 0.994 177.880 176.870 0.027 0.000 1.010 127 L CA -0.083 54.830 54.840 0.122 0.000 0.818 127 L CB 0.040 42.123 42.059 0.039 0.000 1.306 127 L HN 1.828 nan 8.230 nan 0.000 0.430 128 N N -1.354 117.369 118.700 0.038 0.000 2.850 128 N HA -0.230 4.483 4.740 -0.044 0.000 0.249 128 N C -0.337 175.123 175.510 -0.084 0.000 1.060 128 N CA 1.401 54.431 53.050 -0.033 0.000 0.825 128 N CB -2.715 nan 38.487 nan 0.000 1.132 128 N HN 1.045 nan 8.380 nan 0.000 0.564 129 F N 1.419 121.376 119.950 0.013 0.000 2.472 129 F HA 0.434 4.934 4.527 -0.045 0.000 0.364 129 F C -0.968 174.832 175.800 -0.000 0.000 1.090 129 F CA -1.426 56.573 58.000 -0.001 0.000 1.188 129 F CB 1.021 39.995 39.000 -0.044 0.000 1.105 129 F HN 0.225 nan 8.300 nan 0.000 0.536 130 P HA 0.102 nan 4.420 nan 0.000 0.275 130 P C -2.149 175.197 177.300 0.077 0.000 1.228 130 P CA -1.250 61.903 63.100 0.088 0.000 0.786 130 P CB 0.667 32.404 31.700 0.062 0.000 0.927 131 P HA -0.159 nan 4.420 nan 0.000 0.214 131 P C 0.856 178.162 177.300 0.010 0.000 1.163 131 P CA 1.705 64.823 63.100 0.029 0.000 0.883 131 P CB -0.723 30.991 31.700 0.024 0.000 0.788 132 N N 0.540 119.244 118.700 0.006 0.000 2.802 132 N HA 0.385 5.099 4.740 -0.044 0.000 0.288 132 N C 0.635 176.131 175.510 -0.023 0.000 1.268 132 N CA 0.116 53.160 53.050 -0.010 0.000 1.035 132 N CB -0.495 nan 38.487 nan 0.000 1.353 132 N HN 0.336 nan 8.380 nan 0.000 0.522 133 G N -0.357 108.423 108.800 -0.033 0.000 2.498 133 G HA2 0.620 4.554 3.960 -0.044 0.000 0.312 133 G HA3 0.620 4.554 3.960 -0.044 0.000 0.312 133 G C -1.587 173.216 174.900 -0.162 0.000 1.230 133 G CA -1.257 43.795 45.100 -0.080 0.000 0.968 133 G HN 0.064 nan 8.290 nan 0.000 0.481 134 P HA -0.089 nan 4.420 nan 0.000 0.218 134 P C 2.010 179.123 177.300 -0.312 0.000 1.146 134 P CA 1.621 64.502 63.100 -0.363 0.000 0.813 134 P CB 0.087 31.419 31.700 -0.614 0.000 0.778 135 V N 0.026 119.748 119.914 -0.319 0.000 2.346 135 V HA -0.154 3.939 4.120 -0.044 0.000 0.244 135 V C 2.717 178.734 176.094 -0.129 0.000 1.037 135 V CA 2.119 64.285 62.300 -0.224 0.000 1.029 135 V CB -1.324 30.316 31.823 -0.305 0.000 0.663 135 V HN -0.089 nan 8.190 nan 0.000 0.454 136 V N 0.085 119.939 119.914 -0.099 0.000 2.358 136 V HA -0.225 3.869 4.120 -0.044 0.000 0.246 136 V C 2.538 178.598 176.094 -0.056 0.000 1.047 136 V CA 1.812 64.081 62.300 -0.052 0.000 1.035 136 V CB -0.605 31.205 31.823 -0.022 0.000 0.658 136 V HN 0.745 nan 8.190 nan 0.000 0.452 137 Q N 0.466 120.224 119.800 -0.071 0.000 2.488 137 Q HA -0.011 4.303 4.340 -0.044 0.000 0.211 137 Q C 1.314 177.274 176.000 -0.068 0.000 0.967 137 Q CA 1.136 56.899 55.803 -0.067 0.000 0.926 137 Q CB -0.463 28.232 28.738 -0.070 0.000 0.992 137 Q HN 0.823 nan 8.270 nan 0.000 0.506 138 K N -0.591 119.766 120.400 -0.072 0.000 3.239 138 K HA -0.202 4.092 4.320 -0.044 0.000 0.270 138 K C 0.759 177.331 176.600 -0.048 0.000 1.083 138 K CA 1.620 57.877 56.287 -0.050 0.000 0.782 138 K CB -3.199 nan 32.500 nan 0.000 1.290 138 K HN 0.510 nan 8.250 nan 0.000 0.474 139 K N 0.110 120.460 120.400 -0.083 0.000 2.354 139 K HA 0.309 4.603 4.320 -0.044 0.000 0.194 139 K C 1.378 177.911 176.600 -0.111 0.000 1.038 139 K CA 1.283 57.514 56.287 -0.093 0.000 1.052 139 K CB -0.186 32.245 32.500 -0.114 0.000 0.861 139 K HN 1.698 nan 8.250 nan 0.000 0.535 140 T N -0.218 114.267 114.554 -0.116 0.000 2.916 140 T HA 0.188 4.511 4.350 -0.044 0.000 0.303 140 T C 1.026 175.559 174.700 -0.278 0.000 1.025 140 T CA 0.628 62.614 62.100 -0.190 0.000 1.142 140 T CB 1.102 69.875 68.868 -0.160 0.000 0.947 140 T HN 0.377 nan 8.240 nan 0.000 0.544 141 T N -0.336 113.966 114.554 -0.420 0.000 3.010 141 T HA 0.596 4.920 4.350 -0.044 0.000 0.257 141 T C 0.999 175.333 174.700 -0.611 0.000 1.020 141 T CA 0.060 61.928 62.100 -0.386 0.000 0.938 141 T CB 0.117 68.883 68.868 -0.170 0.000 1.049 141 T HN 1.424 nan 8.240 nan 0.000 0.522 142 G N -0.104 108.185 108.800 -0.851 0.000 2.343 142 G HA2 0.364 4.298 3.960 -0.044 0.000 0.289 142 G HA3 0.364 4.298 3.960 -0.044 0.000 0.289 142 G C -2.288 172.419 174.900 -0.322 0.000 1.295 142 G CA -1.261 43.559 45.100 -0.466 0.000 0.869 142 G HN 0.232 nan 8.290 nan 0.000 0.522 143 W N 1.130 122.467 121.300 0.062 0.000 2.529 143 W HA 0.623 5.256 4.660 -0.045 0.000 0.321 143 W C 0.352 176.968 176.519 0.161 0.000 1.047 143 W CA -0.606 56.791 57.345 0.086 0.000 1.216 143 W CB 1.562 31.068 29.460 0.077 0.000 1.357 143 W HN 0.352 nan 8.180 nan 0.000 0.489 144 E N 4.053 124.530 120.200 0.461 0.000 2.415 144 E HA 0.047 4.371 4.350 -0.044 0.000 0.262 144 E C -1.878 174.981 176.600 0.432 0.000 1.038 144 E CA -1.270 55.366 56.400 0.394 0.000 0.921 144 E CB -0.049 29.872 29.700 0.369 0.000 0.950 144 E HN 0.033 nan 8.360 nan 0.000 0.438 145 P HA -0.063 nan 4.420 nan 0.000 0.267 145 P C -0.422 176.910 177.300 0.052 0.000 1.201 145 P CA 0.211 63.402 63.100 0.151 0.000 0.775 145 P CB 0.561 32.315 31.700 0.091 0.000 0.854 146 S N 0.231 115.871 115.700 -0.100 0.000 2.634 146 S HA 0.713 5.157 4.470 -0.044 0.000 0.296 146 S C -0.761 173.717 174.600 -0.202 0.000 1.104 146 S CA -0.606 57.401 58.200 -0.321 0.000 0.920 146 S CB 1.441 64.123 63.200 -0.863 0.000 1.111 146 S HN 0.325 nan 8.310 nan 0.000 0.493 147 T N 1.374 115.815 114.554 -0.189 0.000 2.890 147 T HA 0.437 4.761 4.350 -0.044 0.000 0.295 147 T C -1.175 173.482 174.700 -0.072 0.000 0.993 147 T CA -0.463 61.577 62.100 -0.099 0.000 0.979 147 T CB 1.274 70.090 68.868 -0.086 0.000 0.967 147 T HN 0.748 nan 8.240 nan 0.000 0.441 148 E N 2.776 122.935 120.200 -0.068 0.000 2.197 148 E HA 0.349 4.673 4.350 -0.044 0.000 0.281 148 E C -0.277 176.260 176.600 -0.104 0.000 0.995 148 E CA -0.876 55.460 56.400 -0.106 0.000 0.808 148 E CB 0.894 30.506 29.700 -0.147 0.000 1.093 148 E HN 0.337 nan 8.360 nan 0.000 0.394 149 R N 5.211 125.606 120.500 -0.175 0.000 2.229 149 R HA 0.309 4.622 4.340 -0.044 0.000 0.328 149 R C -1.383 174.611 176.300 -0.511 0.000 1.009 149 R CA -0.475 55.327 56.100 -0.497 0.000 0.864 149 R CB 0.248 30.323 30.300 -0.376 0.000 1.085 149 R HN 0.470 nan 8.270 nan 0.000 0.453 150 L N 5.714 126.476 121.223 -0.768 0.000 2.342 150 L HA 0.549 4.863 4.340 -0.044 0.000 0.271 150 L C -0.947 175.623 176.870 -0.499 0.000 1.008 150 L CA -0.924 53.552 54.840 -0.605 0.000 0.818 150 L CB 1.576 43.200 42.059 -0.725 0.000 1.296 150 L HN 0.574 nan 8.230 nan 0.000 0.427 151 Y N 0.849 120.930 120.300 -0.366 0.000 2.544 151 Y HA 0.832 5.354 4.550 -0.047 0.000 0.342 151 Y C -3.094 172.740 175.900 -0.110 0.000 1.062 151 Y CA -2.972 55.016 58.100 -0.186 0.000 1.023 151 Y CB 1.224 39.637 38.460 -0.078 0.000 1.308 151 Y HN 0.321 nan 8.280 nan 0.000 0.457 152 P HA 0.422 nan 4.420 nan 0.000 0.278 152 P C -1.169 176.114 177.300 -0.028 0.000 1.238 152 P CA -0.347 62.686 63.100 -0.112 0.000 0.794 152 P CB 1.865 33.529 31.700 -0.060 0.000 0.955 153 R N 1.964 122.403 120.500 -0.101 0.000 2.585 153 R HA 0.225 4.538 4.340 -0.044 0.000 0.288 153 R C -0.943 175.336 176.300 -0.035 0.000 1.194 153 R CA -0.027 56.060 56.100 -0.021 0.000 1.006 153 R CB -0.468 29.828 30.300 -0.007 0.000 1.229 153 R HN 0.441 nan 8.270 nan 0.000 0.412 154 D N 3.930 124.326 120.400 -0.007 0.000 2.723 154 D HA -0.180 4.434 4.640 -0.044 0.000 0.236 154 D C 0.584 176.882 176.300 -0.003 0.000 1.138 154 D CA 1.952 55.952 54.000 -0.001 0.000 0.676 154 D CB -0.955 39.848 40.800 0.004 0.000 1.069 154 D HN 1.148 nan 8.370 nan 0.000 0.430 155 G N -1.678 107.113 108.800 -0.015 0.000 2.189 155 G HA2 -0.277 3.656 3.960 -0.044 0.000 0.267 155 G HA3 -0.277 3.656 3.960 -0.044 0.000 0.267 155 G C 0.493 175.389 174.900 -0.007 0.000 0.975 155 G CA 1.190 46.294 45.100 0.007 0.000 0.644 155 G HN 1.258 nan 8.290 nan 0.000 0.537 156 V N -2.422 117.443 119.914 -0.082 0.000 2.919 156 V HA 0.914 5.007 4.120 -0.044 0.000 0.316 156 V C 0.089 175.996 176.094 -0.311 0.000 1.077 156 V CA -1.611 60.620 62.300 -0.117 0.000 0.977 156 V CB 2.127 33.952 31.823 0.003 0.000 1.039 156 V HN 0.661 nan 8.190 nan 0.000 0.441 157 L N 3.680 124.706 121.223 -0.328 0.000 2.282 157 L HA 0.618 4.932 4.340 -0.044 0.000 0.288 157 L C -0.482 176.300 176.870 -0.148 0.000 1.033 157 L CA -0.293 54.361 54.840 -0.310 0.000 0.807 157 L CB 1.038 42.901 42.059 -0.326 0.000 1.209 157 L HN 0.603 nan 8.230 nan 0.000 0.423 158 I N 4.588 124.920 120.570 -0.398 0.000 2.354 158 I HA 0.532 4.676 4.170 -0.044 0.000 0.292 158 I C 0.552 176.438 176.117 -0.385 0.000 0.989 158 I CA -0.406 60.609 61.300 -0.474 0.000 1.188 158 I CB 0.961 38.423 38.000 -0.897 0.000 1.342 158 I HN 0.680 nan 8.210 nan 0.000 0.457 159 G N 5.268 113.952 108.800 -0.194 0.000 2.530 159 G HA2 0.594 4.528 3.960 -0.044 0.000 0.316 159 G HA3 0.594 4.528 3.960 -0.044 0.000 0.316 159 G C -1.139 173.663 174.900 -0.162 0.000 1.298 159 G CA -0.388 44.628 45.100 -0.140 0.000 0.948 159 G HN 0.536 nan 8.290 nan 0.000 0.486 160 D N 1.311 121.619 120.400 -0.153 0.000 2.646 160 D HA 0.471 5.085 4.640 -0.044 0.000 0.245 160 D C -0.441 175.741 176.300 -0.196 0.000 1.099 160 D CA -0.046 53.852 54.000 -0.170 0.000 0.849 160 D CB 2.744 43.460 40.800 -0.140 0.000 1.448 160 D HN 0.254 nan 8.370 nan 0.000 0.489 161 I N 1.445 121.878 120.570 -0.228 0.000 2.545 161 I HA 0.171 4.315 4.170 -0.044 0.000 0.292 161 I C -0.346 175.621 176.117 -0.250 0.000 1.040 161 I CA -0.831 60.346 61.300 -0.206 0.000 1.068 161 I CB 2.196 40.085 38.000 -0.185 0.000 1.251 161 I HN 0.167 nan 8.210 nan 0.000 0.424 162 H N 5.079 124.131 119.070 -0.029 0.000 2.690 162 H HA 0.394 4.922 4.556 -0.047 0.000 0.289 162 H C -0.756 174.601 175.328 0.049 0.000 1.089 162 H CA -0.028 56.024 56.048 0.005 0.000 1.299 162 H CB 0.486 30.245 29.762 -0.004 0.000 1.405 162 H HN 0.457 nan 8.280 nan 0.000 0.463 163 H N 1.636 120.786 119.070 0.133 0.000 2.824 163 H HA 0.764 5.297 4.556 -0.038 0.000 0.345 163 H C -1.047 174.425 175.328 0.240 0.000 1.252 163 H CA -0.893 55.267 56.048 0.186 0.000 1.246 163 H CB 2.135 32.012 29.762 0.192 0.000 1.908 163 H HN 0.697 nan 8.280 nan 0.000 0.601 164 A N 1.814 125.008 122.820 0.622 0.000 2.540 164 A HA 0.446 4.739 4.320 -0.044 0.000 0.297 164 A C -1.556 176.130 177.584 0.169 0.000 1.056 164 A CA -0.624 51.611 52.037 0.330 0.000 0.700 164 A CB 0.854 20.026 19.000 0.287 0.000 1.280 164 A HN 0.477 nan 8.150 nan 0.000 0.398 165 L N 2.121 123.283 121.223 -0.101 0.000 2.326 165 L HA 0.492 4.806 4.340 -0.044 0.000 0.278 165 L C 1.127 177.943 176.870 -0.091 0.000 1.092 165 L CA -0.413 54.205 54.840 -0.369 0.000 0.810 165 L CB 1.759 43.562 42.059 -0.425 0.000 1.153 165 L HN 0.898 nan 8.230 nan 0.000 0.439 166 T N 0.458 114.908 114.554 -0.172 0.000 2.913 166 T HA 0.487 4.811 4.350 -0.044 0.000 0.297 166 T C -0.143 174.426 174.700 -0.219 0.000 1.029 166 T CA -0.736 61.238 62.100 -0.211 0.000 1.104 166 T CB 1.305 70.071 68.868 -0.170 0.000 0.964 166 T HN 0.217 nan 8.240 nan 0.000 0.532 167 V N 2.093 121.884 119.914 -0.204 0.000 2.715 167 V HA 0.621 4.714 4.120 -0.044 0.000 0.310 167 V C 1.752 177.767 176.094 -0.132 0.000 1.054 167 V CA -0.104 62.104 62.300 -0.153 0.000 0.928 167 V CB 1.037 32.794 31.823 -0.109 0.000 1.007 167 V HN 1.166 nan 8.190 nan 0.000 0.437 168 E N 2.683 122.819 120.200 -0.106 0.000 2.147 168 E HA -0.211 4.113 4.350 -0.044 0.000 0.199 168 E C 1.978 178.538 176.600 -0.066 0.000 1.005 168 E CA 1.733 58.087 56.400 -0.077 0.000 0.810 168 E CB -0.841 nan 29.700 nan 0.000 0.736 168 E HN 1.138 nan 8.360 nan 0.000 0.460 169 G N -1.550 107.210 108.800 -0.065 0.000 2.776 169 G HA2 0.316 4.250 3.960 -0.044 0.000 0.209 169 G HA3 0.316 4.250 3.960 -0.044 0.000 0.209 169 G C 1.492 176.361 174.900 -0.052 0.000 1.145 169 G CA 0.806 45.877 45.100 -0.049 0.000 0.791 169 G HN 1.571 nan 8.290 nan 0.000 0.530 170 G N -1.422 107.331 108.800 -0.079 0.000 2.195 170 G HA2 -0.086 3.848 3.960 -0.044 0.000 0.246 170 G HA3 -0.086 3.848 3.960 -0.044 0.000 0.246 170 G C 0.906 175.723 174.900 -0.139 0.000 0.984 170 G CA 0.340 45.385 45.100 -0.092 0.000 0.633 170 G HN 1.062 nan 8.290 nan 0.000 0.525 171 G N -0.911 107.819 108.800 -0.116 0.000 2.553 171 G HA2 0.562 4.495 3.960 -0.044 0.000 0.278 171 G HA3 0.562 4.495 3.960 -0.044 0.000 0.278 171 G C -0.467 174.288 174.900 -0.241 0.000 1.349 171 G CA -0.147 44.904 45.100 -0.082 0.000 1.037 171 G HN 0.567 nan 8.290 nan 0.000 0.508 172 H N -2.593 116.515 119.070 0.064 0.000 2.690 172 H HA 0.391 4.921 4.556 -0.043 0.000 0.368 172 H C -1.638 173.790 175.328 0.168 0.000 1.150 172 H CA -0.453 55.649 56.048 0.090 0.000 1.174 172 H CB 2.291 32.102 29.762 0.082 0.000 1.684 172 H HN 0.483 nan 8.280 nan 0.000 0.538 173 Y N 2.034 122.413 120.300 0.132 0.000 2.712 173 Y HA 0.575 5.099 4.550 -0.043 0.000 0.328 173 Y C -0.387 175.633 175.900 0.199 0.000 0.995 173 Y CA -1.050 57.124 58.100 0.123 0.000 1.283 173 Y CB 0.122 38.610 38.460 0.046 0.000 1.092 173 Y HN 0.852 nan 8.280 nan 0.000 0.519 174 A N 3.889 126.716 122.820 0.011 0.000 2.425 174 A HA 0.431 4.724 4.320 -0.044 0.000 0.242 174 A C -0.689 176.824 177.584 -0.118 0.000 1.077 174 A CA -0.045 51.990 52.037 -0.002 0.000 0.781 174 A CB 0.259 19.278 19.000 0.030 0.000 1.020 174 A HN 0.856 nan 8.150 nan 0.000 0.494 175 C N 1.672 120.949 119.300 -0.038 0.000 2.871 175 C HA 0.537 4.971 4.460 -0.044 0.000 0.378 175 C C -1.490 173.464 174.990 -0.059 0.000 1.052 175 C CA -0.732 58.161 59.018 -0.208 0.000 1.250 175 C CB 0.859 28.471 27.740 -0.212 0.000 1.689 175 C HN 0.950 nan 8.230 nan 0.000 0.506 176 D N 5.095 125.425 120.400 -0.116 0.000 2.412 176 D HA 0.528 5.142 4.640 -0.044 0.000 0.224 176 D C -0.416 175.810 176.300 -0.123 0.000 1.093 176 D CA -0.021 53.936 54.000 -0.072 0.000 0.850 176 D CB 0.540 41.332 40.800 -0.012 0.000 1.046 176 D HN 0.581 nan 8.370 nan 0.000 0.507 177 I N 3.468 123.948 120.570 -0.149 0.000 2.354 177 I HA 0.285 4.428 4.170 -0.044 0.000 0.292 177 I C 0.353 176.376 176.117 -0.156 0.000 0.989 177 I CA -0.822 60.388 61.300 -0.150 0.000 1.188 177 I CB 1.477 39.386 38.000 -0.150 0.000 1.342 177 I HN 0.147 nan 8.210 nan 0.000 0.457 178 K N 5.235 125.559 120.400 -0.127 0.000 2.323 178 K HA 0.596 4.890 4.320 -0.044 0.000 0.259 178 K C -1.257 175.229 176.600 -0.190 0.000 0.947 178 K CA -0.322 55.882 56.287 -0.138 0.000 0.819 178 K CB 1.627 34.081 32.500 -0.077 0.000 1.109 178 K HN 0.595 nan 8.250 nan 0.000 0.429 179 T N 2.504 116.894 114.554 -0.274 0.000 2.848 179 T HA 0.319 4.643 4.350 -0.044 0.000 0.285 179 T C -0.962 173.458 174.700 -0.467 0.000 0.995 179 T CA -0.657 61.181 62.100 -0.436 0.000 0.970 179 T CB 1.612 70.037 68.868 -0.738 0.000 0.976 179 T HN 0.279 nan 8.240 nan 0.000 0.441 180 V N 4.015 123.715 119.914 -0.357 0.000 2.357 180 V HA 0.371 4.464 4.120 -0.044 0.000 0.284 180 V C -1.130 174.864 176.094 -0.167 0.000 1.018 180 V CA -0.955 61.207 62.300 -0.230 0.000 0.841 180 V CB 0.199 31.964 31.823 -0.096 0.000 0.991 180 V HN 0.814 nan 8.190 nan 0.000 0.437 181 Y N 4.253 124.611 120.300 0.096 0.000 2.341 181 Y HA 0.615 5.139 4.550 -0.044 0.000 0.340 181 Y C 0.765 176.827 175.900 0.270 0.000 0.997 181 Y CA -0.709 57.544 58.100 0.255 0.000 1.149 181 Y CB 0.914 39.484 38.460 0.182 0.000 1.171 181 Y HN 0.476 nan 8.280 nan 0.000 0.494 182 R N 2.334 123.089 120.500 0.425 0.000 2.320 182 R HA 0.662 4.976 4.340 -0.044 0.000 0.319 182 R C -0.522 175.930 176.300 0.252 0.000 0.969 182 R CA -0.879 55.399 56.100 0.297 0.000 0.857 182 R CB 1.422 31.819 30.300 0.162 0.000 1.160 182 R HN 0.775 nan 8.270 nan 0.000 0.491 183 A N 2.820 125.740 122.820 0.167 0.000 2.511 183 A HA 0.037 4.330 4.320 -0.044 0.000 0.242 183 A C 0.835 178.412 177.584 -0.012 0.000 1.069 183 A CA -0.001 51.996 52.037 -0.067 0.000 0.763 183 A CB 0.358 19.171 19.000 -0.311 0.000 1.001 183 A HN 0.836 nan 8.150 nan 0.000 0.498 184 K N 1.602 121.973 120.400 -0.049 0.000 2.057 184 K HA -0.063 4.231 4.320 -0.044 0.000 0.207 184 K C 1.146 177.724 176.600 -0.036 0.000 1.049 184 K CA 1.978 58.242 56.287 -0.038 0.000 0.931 184 K CB -0.179 32.286 32.500 -0.057 0.000 0.714 184 K HN 0.762 nan 8.250 nan 0.000 0.440 185 K N 1.010 121.374 120.400 -0.060 0.000 2.164 185 K HA 0.616 4.910 4.320 -0.044 0.000 0.258 185 K C -0.514 176.063 176.600 -0.039 0.000 0.951 185 K CA -0.202 56.059 56.287 -0.043 0.000 0.844 185 K CB 1.221 33.694 32.500 -0.045 0.000 1.099 185 K HN 0.234 nan 8.250 nan 0.000 0.435 186 A N 0.685 123.499 122.820 -0.010 0.000 2.520 186 A HA 0.544 4.838 4.320 -0.044 0.000 0.235 186 A C 0.675 178.266 177.584 0.012 0.000 1.065 186 A CA 0.427 52.474 52.037 0.016 0.000 0.764 186 A CB -0.301 18.710 19.000 0.020 0.000 1.002 186 A HN 1.844 nan 8.150 nan 0.000 0.502 187 A N 0.415 123.270 122.820 0.058 0.000 2.290 187 A HA 0.869 5.163 4.320 -0.044 0.000 0.310 187 A C -0.042 177.576 177.584 0.056 0.000 1.202 187 A CA 0.395 52.471 52.037 0.065 0.000 0.837 187 A CB 0.258 19.372 19.000 0.191 0.000 1.139 187 A HN 2.777 nan 8.150 nan 0.000 0.509 188 L N -0.577 120.665 121.223 0.031 0.000 0.000 188 L HA 1.006 5.319 4.340 -0.044 0.000 0.000 188 L C -0.326 nan 176.870 nan 0.000 0.000 188 L CA 0.143 nan 54.840 nan 0.000 0.000 188 L CB -0.006 nan 42.059 nan 0.000 0.000 188 L HN 2.176 nan 8.230 nan 0.000 0.000 189 K N 0.036 nan 120.400 nan 0.000 0.000 189 K HA 0.909 5.203 4.320 -0.044 0.000 0.000 189 K C -1.392 175.243 176.600 0.057 0.000 0.000 189 K CA 0.148 56.455 56.287 0.034 0.000 0.000 189 K CB 0.876 nan 32.500 nan 0.000 0.000 189 K HN 2.017 nan 8.250 nan 0.000 0.000 190 M N 2.201 121.819 119.600 0.030 0.000 2.535 190 M HA 0.574 5.028 4.480 -0.044 0.000 0.314 190 M C -2.226 174.065 176.300 -0.016 0.000 1.153 190 M CA -2.367 52.934 55.300 0.002 0.000 0.924 190 M CB 1.200 33.781 32.600 -0.032 0.000 1.710 190 M HN 0.775 nan 8.290 nan 0.000 0.451 191 P HA 0.387 nan 4.420 nan 0.000 0.274 191 P C -0.040 177.274 177.300 0.025 0.000 1.246 191 P CA -0.184 62.880 63.100 -0.061 0.000 0.795 191 P CB 0.664 32.264 31.700 -0.167 0.000 1.006 192 G N -0.528 108.324 108.800 0.086 0.000 2.695 192 G HA2 0.215 4.149 3.960 -0.044 0.000 0.213 192 G HA3 0.215 4.149 3.960 -0.044 0.000 0.213 192 G C -1.163 173.925 174.900 0.312 0.000 1.406 192 G CA -0.538 44.670 45.100 0.181 0.000 1.049 192 G HN 0.479 nan 8.290 nan 0.000 0.573 193 Y N 2.204 122.606 120.300 0.170 0.000 2.436 193 Y HA 0.382 4.902 4.550 -0.050 0.000 0.336 193 Y C 0.746 176.764 175.900 0.197 0.000 1.049 193 Y CA 0.233 58.406 58.100 0.121 0.000 1.294 193 Y CB -0.094 38.391 38.460 0.040 0.000 1.179 193 Y HN 0.666 nan 8.280 nan 0.000 0.520 194 H N 2.983 121.856 119.070 -0.328 0.000 2.905 194 H HA 0.377 4.903 4.556 -0.050 0.000 0.280 194 H C -2.104 172.868 175.328 -0.595 0.000 1.445 194 H CA -1.093 54.813 56.048 -0.237 0.000 1.165 194 H CB 0.778 30.485 29.762 -0.093 0.000 1.857 194 H HN 0.511 nan 8.280 nan 0.000 0.567 195 Y N -0.657 119.549 120.300 -0.157 0.000 2.545 195 Y HA 0.550 5.091 4.550 -0.015 0.000 0.348 195 Y C -0.382 175.420 175.900 -0.165 0.000 1.002 195 Y CA -0.988 56.981 58.100 -0.219 0.000 1.039 195 Y CB 2.682 41.069 38.460 -0.120 0.000 1.271 195 Y HN 0.423 nan 8.280 nan 0.000 0.467 196 V N 2.581 122.473 119.914 -0.036 0.000 2.483 196 V HA 0.306 4.399 4.120 -0.044 0.000 0.297 196 V C -1.075 174.986 176.094 -0.055 0.000 1.027 196 V CA -1.012 61.248 62.300 -0.066 0.000 0.855 196 V CB 1.572 33.324 31.823 -0.117 0.000 0.995 196 V HN 0.672 nan 8.190 nan 0.000 0.424 197 D N 3.207 123.576 120.400 -0.051 0.000 2.249 197 D HA 0.526 5.140 4.640 -0.044 0.000 0.246 197 D C -0.035 176.230 176.300 -0.057 0.000 1.114 197 D CA 0.073 54.038 54.000 -0.059 0.000 0.854 197 D CB 1.976 42.746 40.800 -0.051 0.000 1.132 197 D HN 0.512 nan 8.370 nan 0.000 0.461 198 T N 1.514 116.027 114.554 -0.070 0.000 2.893 198 T HA 0.469 4.793 4.350 -0.044 0.000 0.291 198 T C -0.170 174.521 174.700 -0.016 0.000 1.028 198 T CA -0.876 61.191 62.100 -0.054 0.000 0.995 198 T CB 2.356 71.175 68.868 -0.082 0.000 1.051 198 T HN 0.173 nan 8.240 nan 0.000 0.470 199 K N 2.567 122.971 120.400 0.006 0.000 2.545 199 K HA 0.592 4.886 4.320 -0.044 0.000 0.252 199 K C -1.652 174.977 176.600 0.049 0.000 0.948 199 K CA -0.685 55.639 56.287 0.062 0.000 0.827 199 K CB 1.339 33.886 32.500 0.079 0.000 1.128 199 K HN 0.530 nan 8.250 nan 0.000 0.429 200 L N 5.857 127.141 121.223 0.101 0.000 2.313 200 L HA 0.606 4.920 4.340 -0.044 0.000 0.283 200 L C -1.034 175.953 176.870 0.196 0.000 1.013 200 L CA -0.839 54.059 54.840 0.096 0.000 0.816 200 L CB 1.549 43.651 42.059 0.071 0.000 1.236 200 L HN 0.512 nan 8.230 nan 0.000 0.419 201 V N 2.973 122.979 119.914 0.154 0.000 2.789 201 V HA 0.534 4.628 4.120 -0.044 0.000 0.311 201 V C -0.261 175.944 176.094 0.186 0.000 1.073 201 V CA -0.891 61.538 62.300 0.216 0.000 0.921 201 V CB 1.911 33.884 31.823 0.251 0.000 1.009 201 V HN 0.481 nan 8.190 nan 0.000 0.426 202 I N 3.711 124.441 120.570 0.267 0.000 2.452 202 I HA 0.147 4.291 4.170 -0.044 0.000 0.287 202 I C 0.462 176.777 176.117 0.330 0.000 1.079 202 I CA 0.260 61.706 61.300 0.244 0.000 1.387 202 I CB 0.944 39.082 38.000 0.231 0.000 1.404 202 I HN 0.897 nan 8.210 nan 0.000 0.522 203 W N 5.605 126.950 121.300 0.074 0.000 2.580 203 W HA 0.064 4.696 4.660 -0.046 0.000 0.287 203 W C 0.548 177.065 176.519 -0.004 0.000 1.175 203 W CA 0.180 57.545 57.345 0.033 0.000 1.409 203 W CB -0.225 29.248 29.460 0.023 0.000 1.101 203 W HN 0.450 nan 8.180 nan 0.000 0.558 204 N N -1.265 117.563 118.700 0.212 0.000 2.242 204 N HA 0.341 5.055 4.740 -0.044 0.000 0.292 204 N C -1.207 174.286 175.510 -0.028 0.000 1.125 204 N CA -0.453 52.635 53.050 0.064 0.000 0.783 204 N CB 2.128 40.642 38.487 0.045 0.000 1.558 204 N HN -0.100 nan 8.380 nan 0.000 0.472 205 N N -1.218 117.437 118.700 -0.074 0.000 2.598 205 N HA 0.401 5.115 4.740 -0.044 0.000 0.263 205 N C -2.215 173.212 175.510 -0.138 0.000 1.254 205 N CA -0.984 51.969 53.050 -0.163 0.000 0.863 205 N CB 1.778 40.136 38.487 -0.216 0.000 1.586 205 N HN 0.576 nan 8.380 nan 0.000 0.491 206 D N -1.284 119.014 120.400 -0.171 0.000 2.277 206 D HA 0.408 5.022 4.640 -0.044 0.000 0.250 206 D C 1.630 177.847 176.300 -0.137 0.000 1.032 206 D CA -0.060 53.860 54.000 -0.133 0.000 0.947 206 D CB 1.140 41.867 40.800 -0.122 0.000 1.159 206 D HN 0.889 nan 8.370 nan 0.000 0.460 207 K N 1.401 121.740 120.400 -0.101 0.000 2.059 207 K HA -0.250 4.043 4.320 -0.044 0.000 0.212 207 K C 1.866 178.403 176.600 -0.106 0.000 1.050 207 K CA 2.259 58.492 56.287 -0.090 0.000 0.927 207 K CB -1.352 nan 32.500 nan 0.000 0.714 207 K HN 0.763 nan 8.250 nan 0.000 0.447 208 E N -2.757 117.375 120.200 -0.113 0.000 2.358 208 E HA 0.220 4.544 4.350 -0.044 0.000 0.195 208 E C 0.691 177.194 176.600 -0.162 0.000 1.010 208 E CA 0.513 56.842 56.400 -0.119 0.000 0.856 208 E CB -0.305 29.337 29.700 -0.097 0.000 0.795 208 E HN 0.930 nan 8.360 nan 0.000 0.504 209 F N 0.348 120.166 119.950 -0.220 0.000 2.986 209 F HA -0.206 4.295 4.527 -0.044 0.000 0.309 209 F C 1.026 176.597 175.800 -0.381 0.000 0.884 209 F CA 0.613 58.396 58.000 -0.361 0.000 1.263 209 F CB -2.678 nan 39.000 nan 0.000 1.315 209 F HN 0.016 nan 8.300 nan 0.000 0.595 210 M N 0.110 119.540 119.600 -0.283 0.000 2.615 210 M HA 0.277 4.731 4.480 -0.044 0.000 0.262 210 M C 1.222 177.381 176.300 -0.234 0.000 1.198 210 M CA 1.554 56.735 55.300 -0.198 0.000 1.165 210 M CB -0.184 32.347 32.600 -0.115 0.000 1.310 210 M HN 1.208 nan 8.290 nan 0.000 0.494 211 K N 1.206 121.443 120.400 -0.272 0.000 2.450 211 K HA 0.669 4.963 4.320 -0.044 0.000 0.257 211 K C -1.035 175.363 176.600 -0.337 0.000 0.953 211 K CA -0.472 55.667 56.287 -0.246 0.000 0.844 211 K CB 1.349 nan 32.500 nan 0.000 1.103 211 K HN 0.006 nan 8.250 nan 0.000 0.429 212 V N 1.966 121.648 119.914 -0.387 0.000 2.623 212 V HA 0.470 4.564 4.120 -0.044 0.000 0.304 212 V C -0.556 175.428 176.094 -0.184 0.000 1.054 212 V CA -0.908 61.144 62.300 -0.414 0.000 0.882 212 V CB 1.741 33.023 31.823 -0.902 0.000 1.002 212 V HN 0.930 nan 8.190 nan 0.000 0.424 213 E N 4.136 124.294 120.200 -0.070 0.000 2.151 213 E HA 0.580 4.904 4.350 -0.044 0.000 0.275 213 E C -0.851 175.787 176.600 0.064 0.000 0.936 213 E CA -0.479 55.938 56.400 0.029 0.000 0.777 213 E CB 1.364 31.137 29.700 0.122 0.000 1.108 213 E HN 0.886 nan 8.360 nan 0.000 0.401 214 E N 3.269 123.477 120.200 0.013 0.000 2.317 214 E HA 0.396 4.719 4.350 -0.044 0.000 0.270 214 E C -1.205 175.263 176.600 -0.220 0.000 0.885 214 E CA -1.021 55.364 56.400 -0.026 0.000 0.760 214 E CB 1.976 31.762 29.700 0.143 0.000 1.227 214 E HN 0.430 nan 8.360 nan 0.000 0.434 215 H N -0.002 118.755 119.070 -0.521 0.000 2.600 215 H HA 0.564 5.093 4.556 -0.045 0.000 0.357 215 H C -1.403 173.733 175.328 -0.320 0.000 1.106 215 H CA 0.083 55.721 56.048 -0.684 0.000 1.193 215 H CB 1.710 30.560 29.762 -1.520 0.000 1.594 215 H HN 0.731 nan 8.280 nan 0.000 0.526 216 E N 4.347 124.100 120.200 -0.745 0.000 2.248 216 E HA 0.594 4.918 4.350 -0.044 0.000 0.267 216 E C -1.486 174.809 176.600 -0.509 0.000 0.877 216 E CA -0.775 55.357 56.400 -0.445 0.000 0.759 216 E CB 1.973 31.540 29.700 -0.220 0.000 1.182 216 E HN 0.728 nan 8.360 nan 0.000 0.418 217 I N 1.038 121.457 120.570 -0.252 0.000 2.465 217 I HA 0.804 4.947 4.170 -0.044 0.000 0.291 217 I C -0.539 175.546 176.117 -0.052 0.000 1.014 217 I CA -0.661 60.567 61.300 -0.121 0.000 1.093 217 I CB 1.531 39.518 38.000 -0.021 0.000 1.267 217 I HN 0.791 nan 8.210 nan 0.000 0.431 218 A N 6.708 129.518 122.820 -0.017 0.000 2.422 218 A HA 0.832 5.126 4.320 -0.044 0.000 0.302 218 A C -1.786 175.806 177.584 0.014 0.000 1.041 218 A CA -0.483 51.548 52.037 -0.011 0.000 0.708 218 A CB 1.878 20.869 19.000 -0.015 0.000 1.257 218 A HN 0.449 nan 8.150 nan 0.000 0.414 219 V N 1.208 121.114 119.914 -0.013 0.000 2.686 219 V HA 0.715 4.809 4.120 -0.044 0.000 0.306 219 V C 0.393 176.435 176.094 -0.087 0.000 1.065 219 V CA -0.346 61.955 62.300 0.002 0.000 0.894 219 V CB 1.682 33.529 31.823 0.041 0.000 1.004 219 V HN 1.442 nan 8.190 nan 0.000 0.424 220 A N 5.232 127.921 122.820 -0.218 0.000 2.316 220 A HA 0.999 5.293 4.320 -0.044 0.000 0.284 220 A C -0.005 177.491 177.584 -0.148 0.000 1.115 220 A CA -0.422 51.457 52.037 -0.262 0.000 0.812 220 A CB 0.778 19.371 19.000 -0.679 0.000 1.064 220 A HN 1.088 nan 8.150 nan 0.000 0.489 221 R N 0.958 121.415 120.500 -0.072 0.000 2.690 221 R HA 0.478 4.792 4.340 -0.044 0.000 0.269 221 R C -1.215 175.094 176.300 0.015 0.000 1.037 221 R CA -0.931 55.129 56.100 -0.066 0.000 0.877 221 R CB 0.612 30.913 30.300 0.001 0.000 1.255 221 R HN 0.690 nan 8.270 nan 0.000 0.467 222 H N 0.155 119.340 119.070 0.192 0.000 2.534 222 H HA 0.128 4.652 4.556 -0.052 0.000 0.364 222 H C -0.342 175.167 175.328 0.302 0.000 1.328 222 H CA -0.232 55.989 56.048 0.289 0.000 1.415 222 H CB 0.572 30.465 29.762 0.218 0.000 1.573 222 H HN 0.648 nan 8.280 nan 0.000 0.601 223 H N 2.318 121.659 119.070 0.451 0.000 2.972 223 H HA -0.033 4.522 4.556 -0.002 0.000 0.343 223 H C -1.237 174.132 175.328 0.068 0.000 1.054 223 H CA -0.995 55.144 56.048 0.152 0.000 1.412 223 H CB 0.719 30.622 29.762 0.235 0.000 1.385 223 H HN 0.331 nan 8.280 nan 0.000 0.600 224 P HA -0.211 nan 4.420 nan 0.000 0.218 224 P C 0.512 177.975 177.300 0.273 0.000 1.146 224 P CA 1.239 64.265 63.100 -0.124 0.000 0.813 224 P CB 0.139 31.618 31.700 -0.368 0.000 0.778 225 F N -1.894 118.266 119.950 0.349 0.000 2.797 225 F HA 0.149 4.649 4.527 -0.044 0.000 0.302 225 F C 2.118 178.031 175.800 0.189 0.000 1.130 225 F CA -1.565 56.599 58.000 0.273 0.000 1.387 225 F CB -2.008 37.156 39.000 0.272 0.000 1.107 225 F HN -0.098 nan 8.300 nan 0.000 0.577 226 Y N 0.000 120.530 120.300 0.384 0.000 2.660 226 Y HA 0.000 4.524 4.550 -0.044 0.000 0.201 226 Y CA 0.000 58.229 58.100 0.216 0.000 1.940 226 Y CB 0.000 nan 38.460 nan 0.000 1.050 226 Y HN 0.000 nan 8.280 nan 0.000 0.758