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 3n3v_1_D DATA FIRST_RESID 3 DATA SEQUENCE TIKCVVVGDG AVGKTCLLIS YTTNKFPSEY VPTVFDNYAV TVMIGGEPYT DATA SEQUENCE LGLFDTAGQE DYDRLRPLSY PQTDVFLVCF SVVSPSSFEN VKEKWVPEIT DATA SEQUENCE HHCPKTPFLL VGTQIDLRDD PSTIEKLAKN KQKPITPETA EKLARDLKAV DATA SEQUENCE KYVECSALTQ KGLKNVFDEA ILAALEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.750 174.700 0.083 0.000 1.109 3 T CA 0.000 62.147 62.100 0.078 0.000 1.349 3 T CB 0.000 68.917 68.868 0.082 0.000 0.612 4 I N 3.133 123.760 120.570 0.095 0.000 2.297 4 I HA 0.362 4.531 4.170 -0.001 0.000 0.291 4 I C 0.456 176.626 176.117 0.088 0.000 1.033 4 I CA -0.643 60.699 61.300 0.071 0.000 1.253 4 I CB 1.148 39.182 38.000 0.057 0.000 1.396 4 I HN 0.341 nan 8.210 nan 0.000 0.476 5 K N 6.486 126.916 120.400 0.050 0.000 2.316 5 K HA 0.271 4.590 4.320 -0.001 0.000 0.289 5 K C -0.995 175.600 176.600 -0.009 0.000 1.070 5 K CA -0.330 55.992 56.287 0.058 0.000 0.928 5 K CB 0.876 33.328 32.500 -0.080 0.000 1.039 5 K HN 0.677 nan 8.250 nan 0.000 0.480 6 C N 5.874 125.247 119.300 0.123 0.000 2.293 6 C HA 0.496 4.956 4.460 -0.001 0.000 0.323 6 C C -0.792 174.278 174.990 0.133 0.000 1.240 6 C CA -0.574 58.487 59.018 0.071 0.000 1.497 6 C CB 0.064 27.902 27.740 0.164 0.000 2.171 6 C HN 0.615 nan 8.230 nan 0.000 0.465 7 V N 7.271 127.148 119.914 -0.062 0.000 2.398 7 V HA 0.396 4.515 4.120 -0.001 0.000 0.286 7 V C 0.034 176.216 176.094 0.146 0.000 1.026 7 V CA -0.358 61.977 62.300 0.059 0.000 0.868 7 V CB 1.633 33.407 31.823 -0.082 0.000 0.982 7 V HN 0.699 nan 8.190 nan 0.000 0.443 8 V N 6.621 126.645 119.914 0.183 0.000 2.383 8 V HA 0.533 4.652 4.120 -0.001 0.000 0.275 8 V C 0.053 176.175 176.094 0.047 0.000 1.036 8 V CA -0.243 62.122 62.300 0.108 0.000 0.889 8 V CB 1.483 33.372 31.823 0.110 0.000 0.985 8 V HN 0.752 nan 8.190 nan 0.000 0.459 9 V N 2.345 122.217 119.914 -0.070 0.000 3.074 9 V HA 1.165 5.284 4.120 -0.001 0.000 0.314 9 V C -0.009 175.681 176.094 -0.674 0.000 1.117 9 V CA -0.047 62.047 62.300 -0.343 0.000 1.014 9 V CB 1.700 33.342 31.823 -0.302 0.000 1.057 9 V HN 1.371 nan 8.190 nan 0.000 0.438 10 G N 0.820 108.825 108.800 -1.325 0.000 2.350 10 G HA2 0.320 4.279 3.960 -0.001 0.000 0.304 10 G HA3 0.320 4.279 3.960 -0.001 0.000 0.304 10 G C -1.683 172.863 174.900 -0.590 0.000 1.421 10 G CA -0.620 43.734 45.100 -1.243 0.000 0.934 10 G HN 0.927 nan 8.290 nan 0.000 0.632 11 D N -0.142 120.282 120.400 0.040 0.000 2.390 11 D HA 0.442 5.081 4.640 -0.001 0.000 0.236 11 D C 1.356 177.754 176.300 0.163 0.000 1.189 11 D CA 1.248 55.446 54.000 0.331 0.000 0.887 11 D CB 0.533 41.542 40.800 0.350 0.000 1.198 11 D HN 0.766 nan 8.370 nan 0.000 0.444 12 G N -0.556 108.359 108.800 0.191 0.000 2.491 12 G HA2 0.353 4.312 3.960 -0.001 0.000 0.238 12 G HA3 0.353 4.312 3.960 -0.001 0.000 0.238 12 G C 0.749 175.715 174.900 0.111 0.000 1.277 12 G CA 0.226 45.406 45.100 0.134 0.000 0.851 12 G HN 0.897 nan 8.290 nan 0.000 0.573 13 A N -0.201 122.670 122.820 0.085 0.000 3.396 13 A HA -0.229 4.090 4.320 -0.001 0.000 0.267 13 A C 1.938 179.565 177.584 0.073 0.000 1.139 13 A CA 2.254 54.337 52.037 0.077 0.000 1.115 13 A CB -2.258 16.791 19.000 0.082 0.000 1.133 13 A HN 2.225 nan 8.150 nan 0.000 0.920 14 V N -3.321 116.634 119.914 0.068 0.000 3.041 14 V HA 0.471 4.590 4.120 -0.001 0.000 0.260 14 V C 1.904 178.015 176.094 0.027 0.000 1.105 14 V CA 1.591 63.924 62.300 0.055 0.000 1.125 14 V CB -0.393 31.464 31.823 0.056 0.000 0.730 14 V HN 2.539 nan 8.190 nan 0.000 0.479 15 G N 0.217 109.035 108.800 0.031 0.000 2.173 15 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.174 15 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.174 15 G C 0.470 175.380 174.900 0.016 0.000 1.025 15 G CA 0.304 45.425 45.100 0.036 0.000 0.706 15 G HN 0.484 nan 8.290 nan 0.000 0.499 16 K N -0.425 119.976 120.400 0.002 0.000 2.002 16 K HA -0.082 4.238 4.320 -0.001 0.000 0.209 16 K C 2.581 179.182 176.600 0.001 0.000 1.048 16 K CA 1.957 58.243 56.287 -0.002 0.000 0.930 16 K CB -0.307 32.186 32.500 -0.012 0.000 0.714 16 K HN 0.326 nan 8.250 nan 0.000 0.438 17 T N 1.023 115.574 114.554 -0.005 0.000 2.708 17 T HA -0.160 4.189 4.350 -0.001 0.000 0.266 17 T C 2.194 176.813 174.700 -0.136 0.000 1.037 17 T CA 1.199 63.272 62.100 -0.045 0.000 1.146 17 T CB -0.440 68.426 68.868 -0.002 0.000 0.865 17 T HN 0.292 nan 8.240 nan 0.000 0.435 18 C N 1.642 120.894 119.300 -0.081 0.000 2.425 18 C HA -0.019 4.441 4.460 -0.001 0.000 0.277 18 C C 2.660 177.627 174.990 -0.038 0.000 1.280 18 C CA 0.766 59.726 59.018 -0.097 0.000 1.744 18 C CB -1.452 26.287 27.740 -0.002 0.000 1.989 18 C HN 0.694 nan 8.230 nan 0.000 0.491 19 L N -0.253 120.981 121.223 0.018 0.000 2.141 19 L HA -0.006 4.334 4.340 -0.001 0.000 0.209 19 L C 2.114 179.015 176.870 0.050 0.000 1.094 19 L CA 1.873 56.760 54.840 0.078 0.000 0.763 19 L CB -1.115 41.001 42.059 0.095 0.000 0.908 19 L HN 0.227 nan 8.230 nan 0.000 0.437 20 L N -0.433 120.742 121.223 -0.081 0.000 2.027 20 L HA -0.134 4.205 4.340 -0.001 0.000 0.206 20 L C 2.670 179.204 176.870 -0.559 0.000 1.074 20 L CA 1.414 56.095 54.840 -0.264 0.000 0.745 20 L CB -0.442 41.393 42.059 -0.373 0.000 0.898 20 L HN 0.277 nan 8.230 nan 0.000 0.433 21 I N -1.263 118.903 120.570 -0.673 0.000 2.202 21 I HA -0.293 3.876 4.170 -0.001 0.000 0.242 21 I C 2.814 178.753 176.117 -0.296 0.000 1.091 21 I CA 1.210 62.148 61.300 -0.602 0.000 1.368 21 I CB -0.317 37.412 38.000 -0.450 0.000 1.058 21 I HN 0.192 nan 8.210 nan 0.000 0.410 22 S N 0.072 115.682 115.700 -0.151 0.000 2.370 22 S HA -0.268 4.201 4.470 -0.001 0.000 0.226 22 S C 2.142 176.734 174.600 -0.013 0.000 1.033 22 S CA 1.566 59.756 58.200 -0.016 0.000 1.011 22 S CB -0.397 62.880 63.200 0.129 0.000 0.852 22 S HN 0.496 nan 8.310 nan 0.000 0.457 23 Y N 2.302 122.508 120.300 -0.156 0.000 2.200 23 Y HA -0.087 4.462 4.550 -0.001 0.000 0.290 23 Y C 2.677 178.447 175.900 -0.217 0.000 1.137 23 Y CA 2.190 60.169 58.100 -0.201 0.000 1.163 23 Y CB -0.974 37.248 38.460 -0.397 0.000 0.988 23 Y HN 0.449 nan 8.280 nan 0.000 0.518 24 T N -3.833 110.490 114.554 -0.385 0.000 3.043 24 T HA -0.050 4.299 4.350 -0.001 0.000 0.263 24 T C 1.516 176.048 174.700 -0.279 0.000 1.094 24 T CA 1.227 63.094 62.100 -0.390 0.000 1.127 24 T CB -0.740 67.929 68.868 -0.332 0.000 0.905 24 T HN 0.485 nan 8.240 nan 0.000 0.490 25 T N -1.735 112.679 114.554 -0.232 0.000 2.985 25 T HA 0.248 4.597 4.350 -0.001 0.000 0.254 25 T C 0.769 175.402 174.700 -0.112 0.000 1.021 25 T CA 0.253 62.260 62.100 -0.154 0.000 0.957 25 T CB -0.522 68.263 68.868 -0.138 0.000 1.047 25 T HN 0.439 nan 8.240 nan 0.000 0.511 26 N N 0.361 118.993 118.700 -0.115 0.000 2.828 26 N HA -0.139 4.600 4.740 -0.001 0.000 0.248 26 N C -0.979 174.519 175.510 -0.020 0.000 1.044 26 N CA 0.951 53.964 53.050 -0.063 0.000 0.851 26 N CB -1.042 37.408 38.487 -0.062 0.000 1.136 26 N HN 0.551 nan 8.380 nan 0.000 0.572 27 K N 0.155 120.542 120.400 -0.021 0.000 2.443 27 K HA 0.334 4.653 4.320 -0.001 0.000 0.252 27 K C -1.098 175.528 176.600 0.043 0.000 0.933 27 K CA -0.744 55.552 56.287 0.016 0.000 0.792 27 K CB 1.579 34.071 32.500 -0.013 0.000 1.185 27 K HN 0.038 nan 8.250 nan 0.000 0.425 28 F N 4.853 124.774 119.950 -0.048 0.000 2.506 28 F HA 0.209 4.735 4.527 -0.001 0.000 0.371 28 F C -1.921 173.851 175.800 -0.048 0.000 1.078 28 F CA -1.887 56.084 58.000 -0.048 0.000 1.195 28 F CB 0.407 39.385 39.000 -0.037 0.000 1.099 28 F HN 0.334 nan 8.300 nan 0.000 0.548 29 P HA 0.127 nan 4.420 nan 0.000 0.271 29 P C -0.279 176.627 177.300 -0.656 0.000 1.226 29 P CA 0.010 62.801 63.100 -0.514 0.000 0.765 29 P CB 0.985 32.425 31.700 -0.433 0.000 0.835 30 S N 0.589 116.113 115.700 -0.293 0.000 2.540 30 S HA 0.128 4.598 4.470 -0.001 0.000 0.222 30 S C 0.685 175.192 174.600 -0.156 0.000 1.008 30 S CA -0.248 57.853 58.200 -0.166 0.000 0.939 30 S CB 0.058 63.249 63.200 -0.014 0.000 0.865 30 S HN 0.272 nan 8.310 nan 0.000 0.499 31 E N 0.952 121.052 120.200 -0.168 0.000 3.491 31 E HA 0.346 4.695 4.350 -0.001 0.000 0.337 31 E C -0.711 175.742 176.600 -0.245 0.000 0.545 31 E CA -0.740 55.547 56.400 -0.187 0.000 2.130 31 E CB -0.378 29.280 29.700 -0.070 0.000 2.087 31 E HN 0.356 nan 8.360 nan 0.000 0.434 32 Y N 0.031 120.301 120.300 -0.049 0.000 2.379 32 Y HA 0.277 4.826 4.550 -0.001 0.000 0.337 32 Y C 0.440 176.305 175.900 -0.057 0.000 1.238 32 Y CA 0.106 58.181 58.100 -0.042 0.000 1.405 32 Y CB 0.694 39.140 38.460 -0.023 0.000 1.310 32 Y HN -0.073 nan 8.280 nan 0.000 0.569 33 V N 3.857 123.862 119.914 0.152 0.000 2.888 33 V HA 0.407 4.527 4.120 -0.001 0.000 0.309 33 V C -2.229 173.917 176.094 0.088 0.000 1.114 33 V CA -2.119 60.217 62.300 0.059 0.000 0.940 33 V CB 2.303 34.108 31.823 -0.030 0.000 1.021 33 V HN 0.629 nan 8.190 nan 0.000 0.426 34 P HA 0.177 nan 4.420 nan 0.000 0.269 34 P C 0.956 178.298 177.300 0.070 0.000 1.209 34 P CA 0.010 63.155 63.100 0.075 0.000 0.776 34 P CB 0.505 32.264 31.700 0.098 0.000 0.876 35 T N -1.418 113.168 114.554 0.054 0.000 2.833 35 T HA -0.020 4.329 4.350 -0.001 0.000 0.269 35 T C 0.638 175.359 174.700 0.034 0.000 1.054 35 T CA 0.746 62.871 62.100 0.043 0.000 1.135 35 T CB -0.260 68.626 68.868 0.031 0.000 0.869 35 T HN 0.191 nan 8.240 nan 0.000 0.466 36 V N 1.602 121.539 119.914 0.038 0.000 2.462 36 V HA 0.384 4.503 4.120 -0.001 0.000 0.288 36 V C -0.649 175.506 176.094 0.101 0.000 1.020 36 V CA -1.551 60.782 62.300 0.055 0.000 0.857 36 V CB 1.053 32.872 31.823 -0.006 0.000 1.013 36 V HN 0.486 nan 8.190 nan 0.000 0.431 37 F N 3.983 123.920 119.950 -0.021 0.000 2.593 37 F HA 0.080 4.606 4.527 -0.001 0.000 0.393 37 F C 0.925 176.705 175.800 -0.034 0.000 1.037 37 F CA 0.107 58.086 58.000 -0.035 0.000 1.195 37 F CB 0.362 39.340 39.000 -0.037 0.000 1.034 37 F HN 0.550 nan 8.300 nan 0.000 0.552 38 D N 6.059 126.161 120.400 -0.496 0.000 2.493 38 D HA -0.116 4.523 4.640 -0.001 0.000 0.240 38 D C 0.139 176.099 176.300 -0.567 0.000 1.142 38 D CA 0.209 53.949 54.000 -0.434 0.000 0.872 38 D CB 0.244 40.821 40.800 -0.372 0.000 1.173 38 D HN 0.598 nan 8.370 nan 0.000 0.467 39 N N 2.015 120.484 118.700 -0.385 0.000 2.407 39 N HA -0.074 4.665 4.740 -0.001 0.000 0.250 39 N C -0.869 174.420 175.510 -0.367 0.000 1.236 39 N CA 0.122 52.850 53.050 -0.537 0.000 0.879 39 N CB 0.624 38.447 38.487 -1.108 0.000 1.088 39 N HN 0.404 nan 8.380 nan 0.000 0.450 40 Y N 0.491 120.550 120.300 -0.401 0.000 2.504 40 Y HA 0.533 5.081 4.550 -0.002 0.000 0.344 40 Y C -1.450 174.382 175.900 -0.113 0.000 1.023 40 Y CA -0.838 57.130 58.100 -0.219 0.000 1.020 40 Y CB 1.870 40.268 38.460 -0.103 0.000 1.282 40 Y HN 0.830 nan 8.280 nan 0.000 0.454 41 A N 4.664 127.119 122.820 -0.609 0.000 2.318 41 A HA 0.769 5.089 4.320 -0.001 0.000 0.324 41 A C -1.765 175.550 177.584 -0.448 0.000 1.170 41 A CA -0.608 51.208 52.037 -0.369 0.000 0.810 41 A CB 1.280 20.128 19.000 -0.252 0.000 1.198 41 A HN 0.878 nan 8.150 nan 0.000 0.484 42 V N 1.945 121.777 119.914 -0.138 0.000 2.962 42 V HA 0.739 4.858 4.120 -0.001 0.000 0.313 42 V C -0.323 175.771 176.094 0.001 0.000 1.099 42 V CA -0.289 61.975 62.300 -0.060 0.000 0.971 42 V CB 2.560 34.413 31.823 0.050 0.000 1.028 42 V HN 0.912 nan 8.190 nan 0.000 0.430 43 T N 4.797 119.350 114.554 -0.002 0.000 2.767 43 T HA 0.613 4.962 4.350 -0.001 0.000 0.288 43 T C -0.540 174.198 174.700 0.064 0.000 0.963 43 T CA -0.192 61.926 62.100 0.031 0.000 1.019 43 T CB 1.145 70.014 68.868 0.001 0.000 0.923 43 T HN 0.568 nan 8.240 nan 0.000 0.468 44 V N 4.257 124.247 119.914 0.126 0.000 2.513 44 V HA 0.490 4.609 4.120 -0.001 0.000 0.299 44 V C -0.159 176.040 176.094 0.176 0.000 1.035 44 V CA -0.996 61.400 62.300 0.160 0.000 0.889 44 V CB 1.818 33.771 31.823 0.218 0.000 0.988 44 V HN 0.779 nan 8.190 nan 0.000 0.440 45 M N 5.910 125.593 119.600 0.138 0.000 2.063 45 M HA 0.512 4.991 4.480 -0.001 0.000 0.348 45 M C -0.967 175.431 176.300 0.163 0.000 1.180 45 M CA -0.131 55.243 55.300 0.123 0.000 1.059 45 M CB 0.479 33.118 32.600 0.066 0.000 1.544 45 M HN 0.345 nan 8.290 nan 0.000 0.447 46 I N 4.913 125.634 120.570 0.251 0.000 2.428 46 I HA 0.351 4.520 4.170 -0.001 0.000 0.279 46 I C 0.866 177.101 176.117 0.198 0.000 1.040 46 I CA -0.462 60.979 61.300 0.234 0.000 1.171 46 I CB 0.318 38.475 38.000 0.262 0.000 1.312 46 I HN 0.902 nan 8.210 nan 0.000 0.470 47 G N 4.732 113.600 108.800 0.113 0.000 2.314 47 G HA2 -0.094 3.865 3.960 -0.001 0.000 0.292 47 G HA3 -0.094 3.865 3.960 -0.001 0.000 0.292 47 G C 1.062 176.000 174.900 0.064 0.000 1.059 47 G CA 0.689 45.837 45.100 0.081 0.000 0.982 47 G HN 1.425 nan 8.290 nan 0.000 0.505 48 G N -1.142 107.687 108.800 0.048 0.000 2.284 48 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.247 48 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.247 48 G C 0.355 175.246 174.900 -0.014 0.000 1.012 48 G CA 1.217 46.327 45.100 0.017 0.000 0.618 48 G HN 1.522 nan 8.290 nan 0.000 0.521 49 E N 2.214 122.404 120.200 -0.018 0.000 2.266 49 E HA 0.609 4.958 4.350 -0.001 0.000 0.277 49 E C -2.424 174.014 176.600 -0.270 0.000 1.018 49 E CA -2.163 54.137 56.400 -0.167 0.000 0.840 49 E CB 1.404 30.977 29.700 -0.211 0.000 1.082 49 E HN 0.231 nan 8.360 nan 0.000 0.395 50 P HA 0.259 nan 4.420 nan 0.000 0.288 50 P C -1.412 175.583 177.300 -0.507 0.000 1.267 50 P CA -0.244 62.695 63.100 -0.269 0.000 0.815 50 P CB 0.516 32.119 31.700 -0.162 0.000 0.989 51 Y N -0.690 119.624 120.300 0.025 0.000 2.457 51 Y HA 0.359 4.908 4.550 -0.002 0.000 0.343 51 Y C 0.413 176.332 175.900 0.031 0.000 0.994 51 Y CA -0.563 57.555 58.100 0.030 0.000 1.031 51 Y CB 1.700 40.184 38.460 0.040 0.000 1.246 51 Y HN 0.102 nan 8.280 nan 0.000 0.449 52 T N 4.724 119.382 114.554 0.172 0.000 2.727 52 T HA 0.308 4.657 4.350 -0.001 0.000 0.298 52 T C -0.822 173.952 174.700 0.123 0.000 0.942 52 T CA -0.288 61.875 62.100 0.104 0.000 0.997 52 T CB -0.054 68.845 68.868 0.052 0.000 0.917 52 T HN 0.281 nan 8.240 nan 0.000 0.487 53 L N 4.507 125.804 121.223 0.123 0.000 2.264 53 L HA 0.633 4.972 4.340 -0.001 0.000 0.289 53 L C 0.551 177.497 176.870 0.126 0.000 1.044 53 L CA -0.091 54.836 54.840 0.144 0.000 0.807 53 L CB 0.735 42.906 42.059 0.188 0.000 1.192 53 L HN 0.661 nan 8.230 nan 0.000 0.425 54 G N 6.568 115.463 108.800 0.159 0.000 2.356 54 G HA2 0.509 4.468 3.960 -0.001 0.000 0.312 54 G HA3 0.509 4.468 3.960 -0.001 0.000 0.312 54 G C -0.818 174.243 174.900 0.268 0.000 1.096 54 G CA -0.498 44.709 45.100 0.178 0.000 0.950 54 G HN 0.548 nan 8.290 nan 0.000 0.428 55 L N 2.381 123.686 121.223 0.136 0.000 2.264 55 L HA 0.507 4.846 4.340 -0.001 0.000 0.289 55 L C -0.681 176.220 176.870 0.052 0.000 1.044 55 L CA -0.578 54.399 54.840 0.229 0.000 0.807 55 L CB 1.099 43.329 42.059 0.284 0.000 1.192 55 L HN 0.369 nan 8.230 nan 0.000 0.425 56 F N 1.073 121.128 119.950 0.176 0.000 2.482 56 F HA 0.344 4.871 4.527 -0.001 0.000 0.331 56 F C 0.308 176.210 175.800 0.170 0.000 1.115 56 F CA -0.709 57.383 58.000 0.154 0.000 0.955 56 F CB 1.797 40.862 39.000 0.109 0.000 1.136 56 F HN 0.398 nan 8.300 nan 0.000 0.452 57 D N 1.184 121.764 120.400 0.301 0.000 2.332 57 D HA 0.530 5.169 4.640 -0.001 0.000 0.252 57 D C -0.472 175.941 176.300 0.188 0.000 1.050 57 D CA 0.072 54.209 54.000 0.229 0.000 0.970 57 D CB 1.736 42.674 40.800 0.229 0.000 1.141 57 D HN 0.612 nan 8.370 nan 0.000 0.485 58 T N -1.966 112.661 114.554 0.120 0.000 2.883 58 T HA 0.749 5.098 4.350 -0.001 0.000 0.296 58 T C -0.920 173.786 174.700 0.011 0.000 1.117 58 T CA -1.032 61.118 62.100 0.083 0.000 1.006 58 T CB 1.329 70.282 68.868 0.141 0.000 1.191 58 T HN 0.331 nan 8.240 nan 0.000 0.508 59 A N 0.550 123.337 122.820 -0.055 0.000 2.260 59 A HA 0.679 4.998 4.320 -0.001 0.000 0.312 59 A C 1.331 178.987 177.584 0.120 0.000 1.321 59 A CA -0.263 51.712 52.037 -0.102 0.000 0.928 59 A CB -0.088 18.566 19.000 -0.577 0.000 1.158 59 A HN 1.260 nan 8.150 nan 0.000 0.542 60 G N 1.642 110.557 108.800 0.190 0.000 2.572 60 G HA2 0.128 4.087 3.960 -0.001 0.000 0.216 60 G HA3 0.128 4.087 3.960 -0.001 0.000 0.216 60 G C 0.637 175.840 174.900 0.505 0.000 1.133 60 G CA 0.204 45.558 45.100 0.424 0.000 0.791 60 G HN 0.721 nan 8.290 nan 0.000 0.538 61 Q N -0.152 119.867 119.800 0.365 0.000 2.474 61 Q HA 0.233 4.572 4.340 -0.001 0.000 0.256 61 Q C 1.280 177.430 176.000 0.251 0.000 1.048 61 Q CA 0.082 56.066 55.803 0.301 0.000 0.922 61 Q CB 0.955 29.866 28.738 0.290 0.000 1.288 61 Q HN 0.439 nan 8.270 nan 0.000 0.484 62 E N 1.078 121.354 120.200 0.127 0.000 2.204 62 E HA -0.270 4.080 4.350 -0.001 0.000 0.195 62 E C 0.360 176.968 176.600 0.014 0.000 0.990 62 E CA 1.044 57.471 56.400 0.045 0.000 0.821 62 E CB 0.208 29.908 29.700 0.001 0.000 0.750 62 E HN 0.596 nan 8.360 nan 0.000 0.477 63 D N -0.244 120.143 120.400 -0.021 0.000 2.221 63 D HA -0.188 4.451 4.640 -0.001 0.000 0.204 63 D C 0.579 176.686 176.300 -0.321 0.000 0.982 63 D CA 1.144 55.011 54.000 -0.223 0.000 0.857 63 D CB -0.073 40.490 40.800 -0.395 0.000 0.934 63 D HN 0.435 nan 8.370 nan 0.000 0.475 64 Y N 0.305 120.630 120.300 0.043 0.000 2.607 64 Y HA 0.119 4.668 4.550 -0.001 0.000 0.266 64 Y C 1.346 177.262 175.900 0.026 0.000 1.178 64 Y CA -0.512 57.612 58.100 0.040 0.000 1.226 64 Y CB 0.464 38.963 38.460 0.065 0.000 1.144 64 Y HN -0.243 nan 8.280 nan 0.000 0.528 65 D N 0.669 121.131 120.400 0.104 0.000 2.133 65 D HA -0.211 4.428 4.640 -0.001 0.000 0.195 65 D C 2.143 178.460 176.300 0.027 0.000 0.997 65 D CA 1.414 55.444 54.000 0.050 0.000 0.840 65 D CB 0.048 40.846 40.800 -0.004 0.000 0.947 65 D HN 0.276 nan 8.370 nan 0.000 0.452 66 R N -0.226 120.287 120.500 0.020 0.000 2.153 66 R HA 0.091 4.430 4.340 -0.001 0.000 0.218 66 R C 2.172 178.475 176.300 0.004 0.000 1.072 66 R CA 0.289 56.395 56.100 0.011 0.000 0.990 66 R CB 0.018 30.322 30.300 0.005 0.000 0.889 66 R HN 0.178 nan 8.270 nan 0.000 0.452 67 L N 0.211 121.456 121.223 0.036 0.000 2.168 67 L HA 0.004 4.343 4.340 -0.001 0.000 0.203 67 L C 2.433 179.287 176.870 -0.028 0.000 1.078 67 L CA 0.847 55.711 54.840 0.040 0.000 0.780 67 L CB -0.401 41.742 42.059 0.138 0.000 0.939 67 L HN 0.213 nan 8.230 nan 0.000 0.451 68 R N 0.760 121.251 120.500 -0.015 0.000 2.112 68 R HA -0.198 4.142 4.340 -0.001 0.000 0.242 68 R C -0.625 175.391 176.300 -0.473 0.000 1.137 68 R CA 2.317 58.351 56.100 -0.110 0.000 0.944 68 R CB -1.391 28.927 30.300 0.029 0.000 0.857 68 R HN 0.265 nan 8.270 nan 0.000 0.435 69 P HA -0.114 nan 4.420 nan 0.000 0.221 69 P C 0.903 177.760 177.300 -0.738 0.000 1.145 69 P CA 1.085 63.359 63.100 -1.378 0.000 0.795 69 P CB -0.111 30.899 31.700 -1.149 0.000 0.775 70 L N -1.460 119.550 121.223 -0.355 0.000 2.549 70 L HA -0.099 4.240 4.340 -0.001 0.000 0.230 70 L C 1.634 178.437 176.870 -0.111 0.000 1.162 70 L CA 1.060 55.807 54.840 -0.154 0.000 0.834 70 L CB -0.635 41.382 42.059 -0.071 0.000 0.947 70 L HN 0.004 nan 8.230 nan 0.000 0.452 71 S N -1.963 113.639 115.700 -0.163 0.000 2.535 71 S HA 0.055 4.524 4.470 -0.001 0.000 0.214 71 S C 1.453 176.093 174.600 0.067 0.000 0.980 71 S CA -0.260 57.915 58.200 -0.042 0.000 0.907 71 S CB 0.073 63.289 63.200 0.027 0.000 0.790 71 S HN 0.326 nan 8.310 nan 0.000 0.510 72 Y N 1.664 121.949 120.300 -0.025 0.000 2.314 72 Y HA 0.170 4.719 4.550 -0.002 0.000 0.293 72 Y C -1.757 174.133 175.900 -0.017 0.000 1.129 72 Y CA -1.557 56.566 58.100 0.039 0.000 1.201 72 Y CB -2.290 36.269 38.460 0.165 0.000 0.999 72 Y HN 0.137 nan 8.280 nan 0.000 0.541 73 P HA -0.097 nan 4.420 nan 0.000 0.264 73 P C 0.251 177.544 177.300 -0.013 0.000 1.179 73 P CA 1.080 64.218 63.100 0.063 0.000 0.763 73 P CB 0.128 31.850 31.700 0.036 0.000 0.806 74 Q N -0.661 119.135 119.800 -0.006 0.000 2.437 74 Q HA -0.248 4.091 4.340 -0.001 0.000 0.274 74 Q C -0.862 175.075 176.000 -0.104 0.000 1.165 74 Q CA 1.144 56.923 55.803 -0.039 0.000 0.925 74 Q CB -3.165 25.555 28.738 -0.029 0.000 1.327 74 Q HN 0.368 nan 8.270 nan 0.000 0.505 75 T N 1.467 115.930 114.554 -0.152 0.000 2.919 75 T HA 0.164 4.513 4.350 -0.001 0.000 0.302 75 T C 0.827 175.384 174.700 -0.237 0.000 1.031 75 T CA 0.110 62.025 62.100 -0.308 0.000 1.127 75 T CB 0.829 69.317 68.868 -0.633 0.000 0.952 75 T HN 0.182 nan 8.240 nan 0.000 0.540 76 D N 0.873 121.143 120.400 -0.216 0.000 2.388 76 D HA 0.212 4.851 4.640 -0.001 0.000 0.208 76 D C 0.259 176.483 176.300 -0.127 0.000 1.035 76 D CA 0.429 54.356 54.000 -0.121 0.000 0.875 76 D CB 0.798 41.560 40.800 -0.064 0.000 0.984 76 D HN 0.287 nan 8.370 nan 0.000 0.508 77 V N 0.427 120.204 119.914 -0.227 0.000 2.950 77 V HA 0.334 4.454 4.120 -0.001 0.000 0.295 77 V C -1.954 173.982 176.094 -0.263 0.000 1.297 77 V CA -0.797 61.417 62.300 -0.144 0.000 0.962 77 V CB 1.779 33.568 31.823 -0.056 0.000 1.081 77 V HN -0.199 nan 8.190 nan 0.000 0.432 78 F N 5.785 125.758 119.950 0.038 0.000 2.425 78 F HA 0.747 5.274 4.527 -0.001 0.000 0.331 78 F C -0.207 175.615 175.800 0.037 0.000 1.085 78 F CA -0.823 57.185 58.000 0.012 0.000 1.028 78 F CB 1.833 40.820 39.000 -0.022 0.000 1.177 78 F HN 0.256 nan 8.300 nan 0.000 0.487 79 L N 3.663 124.999 121.223 0.189 0.000 2.295 79 L HA 0.416 4.755 4.340 -0.001 0.000 0.281 79 L C -0.597 176.315 176.870 0.069 0.000 1.018 79 L CA -0.597 54.287 54.840 0.074 0.000 0.841 79 L CB 1.144 43.167 42.059 -0.060 0.000 1.218 79 L HN 0.262 nan 8.230 nan 0.000 0.424 80 V N 3.492 123.478 119.914 0.119 0.000 2.320 80 V HA 0.259 4.378 4.120 -0.001 0.000 0.265 80 V C 0.141 176.292 176.094 0.094 0.000 1.048 80 V CA -0.454 61.877 62.300 0.052 0.000 0.865 80 V CB 0.701 32.590 31.823 0.110 0.000 1.043 80 V HN 0.771 nan 8.190 nan 0.000 0.474 81 C N 6.039 125.324 119.300 -0.025 0.000 2.370 81 C HA 0.861 5.320 4.460 -0.001 0.000 0.354 81 C C -0.090 174.990 174.990 0.149 0.000 1.218 81 C CA -0.793 58.230 59.018 0.009 0.000 2.154 81 C CB 0.241 27.930 27.740 -0.084 0.000 2.391 81 C HN 0.858 nan 8.230 nan 0.000 0.540 82 F N -0.062 119.938 119.950 0.084 0.000 2.619 82 F HA 0.630 5.156 4.527 -0.001 0.000 0.308 82 F C -0.462 175.417 175.800 0.132 0.000 1.097 82 F CA -0.744 57.339 58.000 0.139 0.000 0.953 82 F CB 0.925 40.081 39.000 0.260 0.000 1.287 82 F HN 0.419 nan 8.300 nan 0.000 0.446 83 S N 1.778 117.572 115.700 0.156 0.000 2.499 83 S HA 0.316 4.785 4.470 -0.001 0.000 0.275 83 S C 1.081 175.776 174.600 0.157 0.000 1.257 83 S CA -0.182 58.041 58.200 0.039 0.000 1.050 83 S CB 0.994 64.243 63.200 0.083 0.000 0.937 83 S HN 1.404 nan 8.310 nan 0.000 0.490 84 V N 4.120 124.032 119.914 -0.004 0.000 3.026 84 V HA -0.017 4.103 4.120 -0.001 0.000 0.265 84 V C 1.215 177.370 176.094 0.102 0.000 1.121 84 V CA 1.714 64.088 62.300 0.122 0.000 1.142 84 V CB -1.058 30.785 31.823 0.033 0.000 0.730 84 V HN 0.908 nan 8.190 nan 0.000 0.503 85 V N -2.477 117.485 119.914 0.080 0.000 3.214 85 V HA 0.516 4.635 4.120 -0.001 0.000 0.330 85 V C 0.662 176.808 176.094 0.087 0.000 1.403 85 V CA 0.540 62.878 62.300 0.062 0.000 1.143 85 V CB -0.211 31.633 31.823 0.034 0.000 1.098 85 V HN 0.424 nan 8.190 nan 0.000 0.463 86 S N 1.242 117.027 115.700 0.142 0.000 2.395 86 S HA 0.547 5.016 4.470 -0.001 0.000 0.207 86 S C -1.756 172.966 174.600 0.203 0.000 1.454 86 S CA -0.932 57.361 58.200 0.155 0.000 1.211 86 S CB 1.607 64.904 63.200 0.161 0.000 1.093 86 S HN 0.242 nan 8.310 nan 0.000 0.472 87 P HA -0.143 nan 4.420 nan 0.000 0.218 87 P C 1.761 179.177 177.300 0.193 0.000 1.148 87 P CA 1.296 64.494 63.100 0.162 0.000 0.822 87 P CB 0.038 31.795 31.700 0.095 0.000 0.784 88 S N -0.517 115.273 115.700 0.150 0.000 2.382 88 S HA -0.156 4.313 4.470 -0.001 0.000 0.228 88 S C 2.111 176.810 174.600 0.165 0.000 1.027 88 S CA 1.664 59.941 58.200 0.129 0.000 0.991 88 S CB -1.596 61.666 63.200 0.103 0.000 0.823 88 S HN 0.279 nan 8.310 nan 0.000 0.469 89 S N 0.561 116.396 115.700 0.224 0.000 2.428 89 S HA -0.004 4.465 4.470 -0.001 0.000 0.230 89 S C 1.585 176.370 174.600 0.307 0.000 1.014 89 S CA 0.612 58.984 58.200 0.288 0.000 0.957 89 S CB -0.922 62.466 63.200 0.314 0.000 0.784 89 S HN 0.519 nan 8.310 nan 0.000 0.499 90 F N 2.889 122.883 119.950 0.074 0.000 2.146 90 F HA 0.085 4.611 4.527 -0.002 0.000 0.298 90 F C 2.416 178.128 175.800 -0.147 0.000 1.096 90 F CA 1.522 59.378 58.000 -0.240 0.000 1.275 90 F CB -0.329 38.446 39.000 -0.375 0.000 1.008 90 F HN 0.092 nan 8.300 nan 0.000 0.480 91 E N 0.377 120.542 120.200 -0.059 0.000 2.110 91 E HA -0.230 4.120 4.350 -0.001 0.000 0.193 91 E C 1.813 178.336 176.600 -0.129 0.000 0.988 91 E CA 1.424 57.742 56.400 -0.136 0.000 0.804 91 E CB -0.820 28.872 29.700 -0.014 0.000 0.745 91 E HN 0.590 nan 8.360 nan 0.000 0.458 92 N N 0.082 118.772 118.700 -0.017 0.000 2.453 92 N HA -0.092 4.647 4.740 -0.001 0.000 0.183 92 N C 1.756 177.308 175.510 0.071 0.000 1.041 92 N CA 0.261 53.316 53.050 0.008 0.000 0.900 92 N CB 0.212 38.772 38.487 0.122 0.000 0.961 92 N HN -0.079 nan 8.380 nan 0.000 0.443 93 V N 1.200 121.144 119.914 0.051 0.000 2.287 93 V HA -0.276 3.844 4.120 -0.001 0.000 0.248 93 V C 2.260 178.312 176.094 -0.070 0.000 1.053 93 V CA 1.680 64.010 62.300 0.050 0.000 1.027 93 V CB -0.341 31.376 31.823 -0.176 0.000 0.646 93 V HN 0.337 nan 8.190 nan 0.000 0.447 94 K N -0.539 119.745 120.400 -0.193 0.000 2.098 94 K HA -0.098 4.221 4.320 -0.001 0.000 0.203 94 K C 2.112 178.628 176.600 -0.139 0.000 1.051 94 K CA 0.976 57.164 56.287 -0.166 0.000 0.957 94 K CB -0.026 32.354 32.500 -0.201 0.000 0.738 94 K HN 0.307 nan 8.250 nan 0.000 0.447 95 E N 0.612 120.724 120.200 -0.147 0.000 2.152 95 E HA -0.140 4.209 4.350 -0.001 0.000 0.192 95 E C 1.534 178.014 176.600 -0.200 0.000 0.983 95 E CA 1.092 57.403 56.400 -0.149 0.000 0.818 95 E CB 0.304 29.925 29.700 -0.132 0.000 0.758 95 E HN 0.359 nan 8.360 nan 0.000 0.467 96 K N -1.232 119.001 120.400 -0.278 0.000 2.509 96 K HA 0.030 4.349 4.320 -0.001 0.000 0.205 96 K C 1.836 178.182 176.600 -0.424 0.000 1.336 96 K CA -0.029 55.981 56.287 -0.462 0.000 0.912 96 K CB -0.251 31.770 32.500 -0.799 0.000 1.568 96 K HN -0.053 nan 8.250 nan 0.000 0.475 97 W N 1.088 122.330 121.300 -0.098 0.000 2.378 97 W HA -0.105 4.555 4.660 -0.001 0.000 0.313 97 W C 2.104 178.470 176.519 -0.254 0.000 1.197 97 W CA 0.756 58.021 57.345 -0.134 0.000 1.304 97 W CB -0.449 28.952 29.460 -0.099 0.000 1.148 97 W HN 0.006 nan 8.180 nan 0.000 0.494 98 V N 1.961 121.822 119.914 -0.088 0.000 2.343 98 V HA -0.156 3.963 4.120 -0.001 0.000 0.247 98 V C -0.752 175.208 176.094 -0.222 0.000 1.051 98 V CA 1.841 63.950 62.300 -0.318 0.000 1.036 98 V CB -1.445 30.181 31.823 -0.329 0.000 0.654 98 V HN -0.101 nan 8.190 nan 0.000 0.451 99 P HA -0.177 nan 4.420 nan 0.000 0.215 99 P C 1.648 178.917 177.300 -0.051 0.000 1.153 99 P CA 1.966 65.009 63.100 -0.096 0.000 0.853 99 P CB -0.020 31.614 31.700 -0.110 0.000 0.788 100 E N 0.194 120.368 120.200 -0.043 0.000 2.051 100 E HA -0.176 4.173 4.350 -0.001 0.000 0.192 100 E C 1.937 178.648 176.600 0.184 0.000 0.991 100 E CA 1.328 57.791 56.400 0.105 0.000 0.799 100 E CB -0.527 29.240 29.700 0.112 0.000 0.748 100 E HN 0.240 nan 8.360 nan 0.000 0.449 101 I N -0.598 119.899 120.570 -0.121 0.000 2.439 101 I HA -0.103 4.067 4.170 -0.001 0.000 0.251 101 I C 2.466 178.448 176.117 -0.226 0.000 1.139 101 I CA 1.512 62.547 61.300 -0.443 0.000 1.438 101 I CB -0.802 36.464 38.000 -1.222 0.000 1.085 101 I HN 0.060 nan 8.210 nan 0.000 0.427 102 T N -2.109 112.350 114.554 -0.159 0.000 2.951 102 T HA -0.220 4.129 4.350 -0.001 0.000 0.268 102 T C 2.037 176.742 174.700 0.008 0.000 1.073 102 T CA 1.474 63.540 62.100 -0.057 0.000 1.134 102 T CB -0.925 67.914 68.868 -0.049 0.000 0.884 102 T HN 0.584 nan 8.240 nan 0.000 0.479 103 H N 0.669 119.702 119.070 -0.061 0.000 2.395 103 H HA -0.041 4.514 4.556 -0.002 0.000 0.299 103 H C 1.925 177.168 175.328 -0.143 0.000 1.070 103 H CA 1.397 57.374 56.048 -0.118 0.000 1.356 103 H CB -0.133 29.515 29.762 -0.189 0.000 1.401 103 H HN 0.519 nan 8.280 nan 0.000 0.524 104 H N -1.077 118.020 119.070 0.044 0.000 2.465 104 H HA 0.108 4.663 4.556 -0.001 0.000 0.289 104 H C 0.468 175.836 175.328 0.066 0.000 1.022 104 H CA 0.811 56.904 56.048 0.074 0.000 1.340 104 H CB 0.497 30.460 29.762 0.335 0.000 1.437 104 H HN 0.235 nan 8.280 nan 0.000 0.539 105 C N 1.714 121.114 119.300 0.166 0.000 3.517 105 C HA 0.207 4.666 4.460 -0.001 0.000 0.202 105 C C -1.515 173.541 174.990 0.109 0.000 1.370 105 C CA -1.101 58.017 59.018 0.167 0.000 1.308 105 C CB 0.959 28.895 27.740 0.327 0.000 1.840 105 C HN 0.215 nan 8.230 nan 0.000 0.525 106 P HA -0.149 nan 4.420 nan 0.000 0.218 106 P C 1.387 178.731 177.300 0.075 0.000 1.146 106 P CA 1.531 64.656 63.100 0.042 0.000 0.813 106 P CB 0.178 31.883 31.700 0.008 0.000 0.778 107 K N -1.984 118.465 120.400 0.082 0.000 2.358 107 K HA 0.177 4.497 4.320 -0.001 0.000 0.197 107 K C 0.367 177.032 176.600 0.108 0.000 1.025 107 K CA 0.376 56.711 56.287 0.080 0.000 1.104 107 K CB -0.386 32.146 32.500 0.054 0.000 0.855 107 K HN 0.128 nan 8.250 nan 0.000 0.531 108 T N 4.561 119.210 114.554 0.158 0.000 2.832 108 T HA 0.232 4.581 4.350 -0.001 0.000 0.296 108 T C -2.446 172.414 174.700 0.266 0.000 0.968 108 T CA -1.220 60.997 62.100 0.194 0.000 1.107 108 T CB 1.172 70.202 68.868 0.271 0.000 0.916 108 T HN -0.028 nan 8.240 nan 0.000 0.517 109 P HA 0.435 nan 4.420 nan 0.000 0.274 109 P C -0.856 176.625 177.300 0.302 0.000 1.231 109 P CA -0.523 62.672 63.100 0.159 0.000 0.790 109 P CB 0.308 32.032 31.700 0.039 0.000 0.951 110 F N -0.205 119.803 119.950 0.097 0.000 2.619 110 F HA 0.669 5.195 4.527 -0.002 0.000 0.308 110 F C -2.019 173.817 175.800 0.060 0.000 1.097 110 F CA -1.458 56.611 58.000 0.114 0.000 0.953 110 F CB 0.770 39.855 39.000 0.142 0.000 1.287 110 F HN -0.067 nan 8.300 nan 0.000 0.446 111 L N 3.495 124.801 121.223 0.138 0.000 2.309 111 L HA 0.524 4.864 4.340 -0.001 0.000 0.282 111 L C -0.746 176.247 176.870 0.205 0.000 1.036 111 L CA -0.865 53.994 54.840 0.031 0.000 0.806 111 L CB 1.473 43.504 42.059 -0.047 0.000 1.220 111 L HN 0.757 nan 8.230 nan 0.000 0.429 112 L N 4.677 126.028 121.223 0.214 0.000 2.281 112 L HA 0.471 4.811 4.340 -0.001 0.000 0.285 112 L C -0.642 176.397 176.870 0.282 0.000 1.074 112 L CA 0.106 55.177 54.840 0.384 0.000 0.817 112 L CB 0.985 43.349 42.059 0.509 0.000 1.168 112 L HN 0.302 nan 8.230 nan 0.000 0.434 113 V N 5.257 125.291 119.914 0.199 0.000 2.378 113 V HA 0.598 4.717 4.120 -0.001 0.000 0.288 113 V C 0.679 176.624 176.094 -0.250 0.000 1.016 113 V CA -0.591 61.655 62.300 -0.091 0.000 0.840 113 V CB 1.178 32.902 31.823 -0.165 0.000 0.994 113 V HN 0.887 nan 8.190 nan 0.000 0.431 114 G N 3.108 111.663 108.800 -0.409 0.000 2.390 114 G HA2 0.577 4.536 3.960 -0.001 0.000 0.270 114 G HA3 0.577 4.536 3.960 -0.001 0.000 0.270 114 G C 0.104 174.736 174.900 -0.447 0.000 1.211 114 G CA 0.037 44.698 45.100 -0.733 0.000 0.842 114 G HN 0.773 nan 8.290 nan 0.000 0.519 115 T N -0.604 113.700 114.554 -0.416 0.000 2.940 115 T HA 0.498 4.847 4.350 -0.001 0.000 0.288 115 T C 0.172 174.787 174.700 -0.142 0.000 1.045 115 T CA -0.579 61.392 62.100 -0.214 0.000 1.018 115 T CB 1.598 70.376 68.868 -0.149 0.000 1.151 115 T HN 0.718 nan 8.240 nan 0.000 0.529 116 Q N 0.162 119.905 119.800 -0.094 0.000 2.468 116 Q HA -0.176 4.163 4.340 -0.001 0.000 0.289 116 Q C 1.118 177.075 176.000 -0.072 0.000 1.299 116 Q CA 0.748 56.507 55.803 -0.073 0.000 0.838 116 Q CB -1.956 26.759 28.738 -0.039 0.000 1.195 116 Q HN 0.880 nan 8.270 nan 0.000 0.456 117 I N -2.030 118.492 120.570 -0.080 0.000 2.756 117 I HA -0.183 3.986 4.170 -0.001 0.000 0.262 117 I C 1.808 177.892 176.117 -0.054 0.000 1.225 117 I CA 1.646 62.911 61.300 -0.059 0.000 1.472 117 I CB -0.425 37.541 38.000 -0.056 0.000 1.094 117 I HN 0.210 nan 8.210 nan 0.000 0.454 118 D N 2.228 122.583 120.400 -0.074 0.000 2.219 118 D HA -0.202 4.437 4.640 -0.001 0.000 0.205 118 D C 1.992 178.257 176.300 -0.059 0.000 0.970 118 D CA 1.063 55.017 54.000 -0.076 0.000 0.851 118 D CB -0.428 40.304 40.800 -0.113 0.000 0.943 118 D HN 0.506 nan 8.370 nan 0.000 0.488 119 L N -0.089 121.103 121.223 -0.051 0.000 2.478 119 L HA 0.081 4.420 4.340 -0.001 0.000 0.223 119 L C 2.655 179.512 176.870 -0.021 0.000 1.140 119 L CA 0.081 54.901 54.840 -0.034 0.000 0.842 119 L CB -0.160 41.885 42.059 -0.024 0.000 0.953 119 L HN -0.109 nan 8.230 nan 0.000 0.452 120 R N 0.070 120.558 120.500 -0.022 0.000 2.189 120 R HA -0.093 4.246 4.340 -0.001 0.000 0.223 120 R C 0.379 176.670 176.300 -0.015 0.000 1.092 120 R CA 0.808 56.900 56.100 -0.014 0.000 0.989 120 R CB 0.008 30.301 30.300 -0.012 0.000 0.876 120 R HN 0.353 nan 8.270 nan 0.000 0.457 121 D N 0.208 120.595 120.400 -0.021 0.000 2.463 121 D HA 0.017 4.656 4.640 -0.001 0.000 0.224 121 D C -0.722 175.566 176.300 -0.021 0.000 1.174 121 D CA 0.190 54.178 54.000 -0.020 0.000 0.829 121 D CB 0.281 41.066 40.800 -0.024 0.000 0.993 121 D HN 0.065 nan 8.370 nan 0.000 0.497 122 D N 0.514 120.903 120.400 -0.019 0.000 2.427 122 D HA 0.185 4.825 4.640 -0.001 0.000 0.226 122 D C -1.635 174.659 176.300 -0.010 0.000 1.076 122 D CA -2.134 51.856 54.000 -0.017 0.000 0.849 122 D CB 2.107 42.895 40.800 -0.019 0.000 1.052 122 D HN -0.236 nan 8.370 nan 0.000 0.515 123 P HA -0.217 nan 4.420 nan 0.000 0.216 123 P C 1.406 178.704 177.300 -0.003 0.000 1.157 123 P CA 0.904 64.001 63.100 -0.006 0.000 0.880 123 P CB 0.179 31.876 31.700 -0.006 0.000 0.791 124 S N -1.710 113.988 115.700 -0.003 0.000 2.370 124 S HA -0.176 4.293 4.470 -0.001 0.000 0.226 124 S C 1.940 176.542 174.600 0.003 0.000 1.033 124 S CA 2.238 60.438 58.200 0.001 0.000 1.011 124 S CB -1.359 61.842 63.200 0.001 0.000 0.852 124 S HN 0.143 nan 8.310 nan 0.000 0.457 125 T N 3.372 117.927 114.554 0.002 0.000 2.737 125 T HA -0.029 4.320 4.350 -0.001 0.000 0.265 125 T C 1.832 176.536 174.700 0.007 0.000 1.038 125 T CA 1.633 63.736 62.100 0.006 0.000 1.144 125 T CB -0.565 68.304 68.868 0.003 0.000 0.866 125 T HN 0.738 nan 8.240 nan 0.000 0.434 126 I N 0.503 121.075 120.570 0.003 0.000 2.315 126 I HA -0.062 4.107 4.170 -0.001 0.000 0.248 126 I C 2.495 178.615 176.117 0.004 0.000 1.117 126 I CA 1.802 63.103 61.300 0.002 0.000 1.404 126 I CB -0.556 37.443 38.000 -0.002 0.000 1.071 126 I HN 0.220 nan 8.210 nan 0.000 0.419 127 E N 1.865 122.067 120.200 0.003 0.000 2.204 127 E HA -0.279 4.070 4.350 -0.001 0.000 0.195 127 E C 2.185 178.789 176.600 0.006 0.000 0.990 127 E CA 1.248 57.651 56.400 0.004 0.000 0.821 127 E CB 0.013 29.715 29.700 0.003 0.000 0.750 127 E HN 0.590 nan 8.360 nan 0.000 0.477 128 K N -0.024 120.381 120.400 0.009 0.000 2.186 128 K HA 0.015 4.334 4.320 -0.001 0.000 0.202 128 K C 2.114 178.722 176.600 0.014 0.000 1.052 128 K CA 0.377 56.671 56.287 0.012 0.000 0.965 128 K CB 0.107 32.615 32.500 0.014 0.000 0.746 128 K HN 0.132 nan 8.250 nan 0.000 0.457 129 L N 0.384 121.616 121.223 0.014 0.000 2.027 129 L HA -0.133 4.207 4.340 -0.001 0.000 0.206 129 L C 2.541 179.418 176.870 0.012 0.000 1.074 129 L CA 1.322 56.171 54.840 0.016 0.000 0.745 129 L CB -0.536 41.532 42.059 0.015 0.000 0.898 129 L HN 0.248 nan 8.230 nan 0.000 0.433 130 A N -0.236 122.589 122.820 0.008 0.000 1.908 130 A HA -0.239 4.080 4.320 -0.001 0.000 0.218 130 A C 2.314 179.902 177.584 0.007 0.000 1.181 130 A CA 1.674 53.714 52.037 0.006 0.000 0.627 130 A CB -0.428 18.575 19.000 0.004 0.000 0.818 130 A HN 0.275 nan 8.150 nan 0.000 0.445 131 K N -0.991 119.414 120.400 0.008 0.000 2.360 131 K HA -0.109 4.210 4.320 -0.001 0.000 0.201 131 K C 0.929 177.535 176.600 0.010 0.000 1.046 131 K CA 1.241 57.533 56.287 0.008 0.000 0.945 131 K CB -0.145 32.360 32.500 0.009 0.000 0.750 131 K HN 0.460 nan 8.250 nan 0.000 0.464 132 N N 0.441 119.148 118.700 0.012 0.000 2.235 132 N HA 0.039 4.778 4.740 -0.001 0.000 0.209 132 N C -0.903 174.615 175.510 0.013 0.000 1.122 132 N CA 0.097 53.156 53.050 0.014 0.000 0.845 132 N CB 0.322 38.820 38.487 0.019 0.000 1.004 132 N HN -0.040 nan 8.380 nan 0.000 0.499 133 K N -0.370 120.036 120.400 0.010 0.000 3.071 133 K HA -0.249 4.070 4.320 -0.001 0.000 0.265 133 K C -0.680 175.926 176.600 0.010 0.000 1.060 133 K CA 0.635 56.927 56.287 0.009 0.000 0.767 133 K CB -1.323 31.182 32.500 0.008 0.000 1.241 133 K HN 0.478 nan 8.250 nan 0.000 0.486 134 Q N -0.057 119.749 119.800 0.011 0.000 2.445 134 Q HA 0.589 4.928 4.340 -0.001 0.000 0.281 134 Q C -0.896 175.107 176.000 0.006 0.000 1.101 134 Q CA -1.112 54.698 55.803 0.012 0.000 0.833 134 Q CB 1.932 30.682 28.738 0.021 0.000 1.416 134 Q HN 0.188 nan 8.270 nan 0.000 0.451 135 K N -0.840 119.561 120.400 0.000 0.000 2.556 135 K HA 0.577 4.896 4.320 -0.001 0.000 0.274 135 K C -2.919 173.673 176.600 -0.014 0.000 0.966 135 K CA -1.869 54.413 56.287 -0.007 0.000 0.865 135 K CB 0.639 33.130 32.500 -0.014 0.000 1.444 135 K HN 0.175 nan 8.250 nan 0.000 0.433 136 P HA 0.055 nan 4.420 nan 0.000 0.268 136 P C -0.391 176.876 177.300 -0.056 0.000 1.208 136 P CA -0.345 62.746 63.100 -0.015 0.000 0.777 136 P CB 0.263 31.959 31.700 -0.007 0.000 0.875 137 I N 1.260 121.785 120.570 -0.075 0.000 2.556 137 I HA 0.070 4.239 4.170 -0.001 0.000 0.284 137 I C 1.288 177.334 176.117 -0.119 0.000 1.114 137 I CA 0.198 61.375 61.300 -0.204 0.000 1.418 137 I CB -0.389 37.416 38.000 -0.324 0.000 1.394 137 I HN 0.391 nan 8.210 nan 0.000 0.552 138 T N 3.785 118.248 114.554 -0.152 0.000 2.918 138 T HA 0.373 4.723 4.350 -0.001 0.000 0.283 138 T C -1.870 172.771 174.700 -0.099 0.000 1.001 138 T CA -1.734 60.315 62.100 -0.085 0.000 1.041 138 T CB 1.614 70.439 68.868 -0.071 0.000 1.028 138 T HN 0.321 nan 8.240 nan 0.000 0.511 139 P HA -0.010 nan 4.420 nan 0.000 0.220 139 P C 1.103 178.355 177.300 -0.080 0.000 1.148 139 P CA 0.805 63.907 63.100 0.003 0.000 0.803 139 P CB 0.109 31.872 31.700 0.105 0.000 0.782 140 E N -0.737 119.426 120.200 -0.061 0.000 2.031 140 E HA -0.164 4.185 4.350 -0.001 0.000 0.193 140 E C 2.174 178.724 176.600 -0.083 0.000 0.994 140 E CA 2.115 58.482 56.400 -0.054 0.000 0.800 140 E CB -1.431 28.247 29.700 -0.036 0.000 0.752 140 E HN 0.314 nan 8.360 nan 0.000 0.447 141 T N -1.111 113.373 114.554 -0.116 0.000 2.904 141 T HA 0.019 4.368 4.350 -0.001 0.000 0.267 141 T C 1.987 176.630 174.700 -0.095 0.000 1.059 141 T CA 1.166 63.207 62.100 -0.098 0.000 1.137 141 T CB -0.230 68.561 68.868 -0.128 0.000 0.879 141 T HN 0.137 nan 8.240 nan 0.000 0.467 142 A N 1.704 124.358 122.820 -0.277 0.000 1.877 142 A HA -0.064 4.255 4.320 -0.001 0.000 0.216 142 A C 2.329 179.724 177.584 -0.315 0.000 1.186 142 A CA 1.680 53.488 52.037 -0.382 0.000 0.620 142 A CB -0.743 17.621 19.000 -1.061 0.000 0.822 142 A HN 0.695 nan 8.150 nan 0.000 0.443 143 E N -0.591 119.443 120.200 -0.278 0.000 2.077 143 E HA -0.230 4.120 4.350 -0.001 0.000 0.193 143 E C 2.091 178.686 176.600 -0.007 0.000 0.989 143 E CA 1.365 57.732 56.400 -0.055 0.000 0.800 143 E CB -0.118 29.590 29.700 0.013 0.000 0.746 143 E HN 0.479 nan 8.360 nan 0.000 0.452 144 K N 1.666 122.056 120.400 -0.016 0.000 2.020 144 K HA -0.150 4.169 4.320 -0.001 0.000 0.212 144 K C 1.972 178.584 176.600 0.020 0.000 1.050 144 K CA 1.153 57.444 56.287 0.006 0.000 0.929 144 K CB -0.651 31.853 32.500 0.007 0.000 0.714 144 K HN 0.091 nan 8.250 nan 0.000 0.443 145 L N -0.087 121.158 121.223 0.037 0.000 2.042 145 L HA -0.189 4.151 4.340 -0.001 0.000 0.210 145 L C 2.217 179.113 176.870 0.042 0.000 1.076 145 L CA 1.810 56.664 54.840 0.024 0.000 0.749 145 L CB -0.717 41.348 42.059 0.010 0.000 0.893 145 L HN 0.399 nan 8.230 nan 0.000 0.432 146 A N 0.773 123.633 122.820 0.068 0.000 1.933 146 A HA -0.243 4.076 4.320 -0.001 0.000 0.218 146 A C 2.216 179.822 177.584 0.036 0.000 1.175 146 A CA 1.819 53.909 52.037 0.088 0.000 0.628 146 A CB -0.502 18.576 19.000 0.130 0.000 0.814 146 A HN 0.646 nan 8.150 nan 0.000 0.444 147 R N -0.893 119.624 120.500 0.027 0.000 2.093 147 R HA -0.036 4.304 4.340 -0.001 0.000 0.224 147 R C 1.094 177.405 176.300 0.019 0.000 1.101 147 R CA 1.317 57.424 56.100 0.012 0.000 0.979 147 R CB -0.632 29.674 30.300 0.010 0.000 0.877 147 R HN 0.235 nan 8.270 nan 0.000 0.441 148 D N 1.611 122.025 120.400 0.023 0.000 2.117 148 D HA -0.097 4.542 4.640 -0.001 0.000 0.197 148 D C 1.842 178.165 176.300 0.040 0.000 0.987 148 D CA 1.200 55.213 54.000 0.021 0.000 0.829 148 D CB -0.024 40.781 40.800 0.008 0.000 0.961 148 D HN 0.262 nan 8.370 nan 0.000 0.460 149 L N -0.251 121.014 121.223 0.071 0.000 2.592 149 L HA 0.150 4.490 4.340 -0.001 0.000 0.227 149 L C 0.253 177.249 176.870 0.210 0.000 1.127 149 L CA 0.044 54.970 54.840 0.144 0.000 0.884 149 L CB -0.077 42.098 42.059 0.193 0.000 1.065 149 L HN -0.027 nan 8.230 nan 0.000 0.457 150 K N -0.287 120.162 120.400 0.081 0.000 3.167 150 K HA -0.156 4.163 4.320 -0.001 0.000 0.272 150 K C 0.356 176.822 176.600 -0.223 0.000 1.137 150 K CA 0.368 56.655 56.287 -0.001 0.000 0.800 150 K CB -1.690 30.843 32.500 0.055 0.000 1.253 150 K HN 0.354 nan 8.250 nan 0.000 0.497 151 A N 0.267 122.859 122.820 -0.381 0.000 2.425 151 A HA 0.298 4.617 4.320 -0.001 0.000 0.242 151 A C 1.685 178.998 177.584 -0.452 0.000 1.077 151 A CA -0.016 51.480 52.037 -0.902 0.000 0.781 151 A CB 0.620 19.323 19.000 -0.495 0.000 1.020 151 A HN 0.087 nan 8.150 nan 0.000 0.494 152 V N 1.040 120.690 119.914 -0.439 0.000 2.392 152 V HA -0.104 4.015 4.120 -0.001 0.000 0.249 152 V C 1.077 177.093 176.094 -0.131 0.000 1.059 152 V CA 2.575 64.746 62.300 -0.215 0.000 1.051 152 V CB -1.379 30.343 31.823 -0.168 0.000 0.658 152 V HN 1.086 nan 8.190 nan 0.000 0.455 153 K N -2.096 118.237 120.400 -0.112 0.000 2.809 153 K HA 0.233 4.552 4.320 -0.001 0.000 0.293 153 K C -1.553 175.086 176.600 0.066 0.000 1.061 153 K CA -0.854 55.424 56.287 -0.016 0.000 0.837 153 K CB 0.984 33.472 32.500 -0.020 0.000 1.524 153 K HN -0.137 nan 8.250 nan 0.000 0.370 154 Y N 1.602 121.901 120.300 -0.003 0.000 2.330 154 Y HA 0.527 5.076 4.550 -0.001 0.000 0.336 154 Y C -0.849 175.056 175.900 0.009 0.000 1.036 154 Y CA -0.366 57.759 58.100 0.041 0.000 1.125 154 Y CB 1.502 40.017 38.460 0.092 0.000 1.194 154 Y HN 0.585 nan 8.280 nan 0.000 0.469 155 V N 3.442 122.949 119.914 -0.679 0.000 2.876 155 V HA 0.793 4.912 4.120 -0.001 0.000 0.312 155 V C -1.295 174.261 176.094 -0.896 0.000 1.085 155 V CA -0.966 60.944 62.300 -0.650 0.000 0.945 155 V CB 1.744 33.357 31.823 -0.350 0.000 1.017 155 V HN 0.865 nan 8.190 nan 0.000 0.428 156 E N 2.691 122.519 120.200 -0.619 0.000 2.367 156 E HA 0.869 5.218 4.350 -0.001 0.000 0.273 156 E C -0.755 175.700 176.600 -0.242 0.000 0.903 156 E CA -0.735 55.406 56.400 -0.432 0.000 0.764 156 E CB 2.283 31.804 29.700 -0.298 0.000 1.252 156 E HN 1.390 nan 8.360 nan 0.000 0.446 157 C N -0.535 118.650 119.300 -0.191 0.000 3.314 157 C HA 0.883 5.342 4.460 -0.001 0.000 0.344 157 C C -0.954 173.975 174.990 -0.101 0.000 1.461 157 C CA -0.758 58.185 59.018 -0.125 0.000 1.249 157 C CB 1.220 28.894 27.740 -0.110 0.000 1.632 157 C HN 0.716 nan 8.230 nan 0.000 0.452 158 S N -0.263 115.392 115.700 -0.075 0.000 2.707 158 S HA 0.643 5.112 4.470 -0.001 0.000 0.303 158 S C 0.664 175.227 174.600 -0.060 0.000 1.132 158 S CA 0.307 58.455 58.200 -0.086 0.000 1.046 158 S CB 1.364 64.499 63.200 -0.108 0.000 1.004 158 S HN 1.971 nan 8.310 nan 0.000 0.483 159 A N 4.550 127.354 122.820 -0.027 0.000 2.015 159 A HA 0.035 4.354 4.320 -0.001 0.000 0.219 159 A C 1.836 179.404 177.584 -0.028 0.000 1.163 159 A CA 1.246 53.336 52.037 0.088 0.000 0.646 159 A CB -0.558 18.592 19.000 0.249 0.000 0.806 159 A HN 0.842 nan 8.150 nan 0.000 0.448 160 L N 0.285 121.229 121.223 -0.465 0.000 2.044 160 L HA -0.068 4.271 4.340 -0.001 0.000 0.205 160 L C 2.497 179.140 176.870 -0.378 0.000 1.075 160 L CA 2.924 57.193 54.840 -0.952 0.000 0.747 160 L CB -0.809 40.654 42.059 -0.993 0.000 0.903 160 L HN 0.491 nan 8.230 nan 0.000 0.435 161 T N -4.917 109.503 114.554 -0.222 0.000 3.060 161 T HA 0.091 4.440 4.350 -0.001 0.000 0.249 161 T C 1.209 175.876 174.700 -0.056 0.000 1.079 161 T CA 0.555 62.584 62.100 -0.118 0.000 1.013 161 T CB 0.079 68.887 68.868 -0.100 0.000 0.975 161 T HN 0.432 nan 8.240 nan 0.000 0.518 162 Q N -0.111 119.667 119.800 -0.037 0.000 2.324 162 Q HA -0.180 4.159 4.340 -0.001 0.000 0.200 162 Q C 0.094 176.100 176.000 0.010 0.000 0.645 162 Q CA 1.105 56.917 55.803 0.015 0.000 1.377 162 Q CB -1.364 27.393 28.738 0.032 0.000 1.486 162 Q HN 0.718 nan 8.270 nan 0.000 0.796 163 K N -0.021 120.367 120.400 -0.020 0.000 2.447 163 K HA 0.206 4.525 4.320 -0.001 0.000 0.281 163 K C 1.115 177.699 176.600 -0.026 0.000 1.031 163 K CA 1.130 57.404 56.287 -0.022 0.000 1.019 163 K CB -0.088 32.390 32.500 -0.037 0.000 0.918 163 K HN 0.428 nan 8.250 nan 0.000 0.476 164 G N 3.571 112.360 108.800 -0.018 0.000 2.189 164 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.267 164 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.267 164 G C 0.487 175.372 174.900 -0.026 0.000 0.975 164 G CA 0.430 45.508 45.100 -0.037 0.000 0.644 164 G HN 0.628 nan 8.290 nan 0.000 0.537 165 L N 1.010 122.249 121.223 0.026 0.000 2.027 165 L HA 0.228 4.568 4.340 -0.001 0.000 0.206 165 L C 2.662 179.629 176.870 0.163 0.000 1.074 165 L CA 3.129 58.023 54.840 0.091 0.000 0.745 165 L CB -0.565 41.584 42.059 0.149 0.000 0.898 165 L HN 0.400 nan 8.230 nan 0.000 0.433 166 K N -0.628 119.884 120.400 0.186 0.000 2.057 166 K HA -0.245 4.074 4.320 -0.001 0.000 0.207 166 K C 2.121 178.805 176.600 0.139 0.000 1.049 166 K CA 1.714 58.151 56.287 0.249 0.000 0.931 166 K CB -0.399 32.222 32.500 0.202 0.000 0.714 166 K HN 0.534 nan 8.250 nan 0.000 0.440 167 N N 0.460 119.192 118.700 0.052 0.000 2.120 167 N HA -0.155 4.584 4.740 -0.001 0.000 0.188 167 N C 1.748 177.210 175.510 -0.079 0.000 1.024 167 N CA 1.369 54.414 53.050 -0.007 0.000 0.852 167 N CB 0.028 38.496 38.487 -0.032 0.000 1.003 167 N HN 0.044 nan 8.380 nan 0.000 0.424 168 V N 0.788 120.611 119.914 -0.152 0.000 2.278 168 V HA -0.261 3.858 4.120 -0.001 0.000 0.251 168 V C 1.829 177.650 176.094 -0.456 0.000 1.062 168 V CA 1.899 63.986 62.300 -0.355 0.000 1.038 168 V CB -0.759 30.748 31.823 -0.527 0.000 0.646 168 V HN 0.275 nan 8.190 nan 0.000 0.447 169 F N -0.443 119.337 119.950 -0.283 0.000 2.416 169 F HA 0.001 4.527 4.527 -0.001 0.000 0.296 169 F C 2.201 177.921 175.800 -0.134 0.000 1.099 169 F CA 0.900 58.728 58.000 -0.287 0.000 1.427 169 F CB -0.439 38.185 39.000 -0.627 0.000 1.079 169 F HN 0.149 nan 8.300 nan 0.000 0.536 170 D N 0.526 120.966 120.400 0.065 0.000 2.092 170 D HA -0.154 4.485 4.640 -0.001 0.000 0.193 170 D C 2.115 178.397 176.300 -0.029 0.000 0.994 170 D CA 1.269 55.292 54.000 0.038 0.000 0.828 170 D CB -0.276 40.548 40.800 0.041 0.000 0.963 170 D HN 0.215 nan 8.370 nan 0.000 0.450 171 E N 0.581 120.741 120.200 -0.067 0.000 2.153 171 E HA -0.098 4.251 4.350 -0.001 0.000 0.194 171 E C 2.071 178.609 176.600 -0.102 0.000 0.988 171 E CA 0.688 57.033 56.400 -0.091 0.000 0.811 171 E CB -0.198 29.434 29.700 -0.113 0.000 0.746 171 E HN 0.212 nan 8.360 nan 0.000 0.466 172 A N 1.376 124.122 122.820 -0.123 0.000 1.902 172 A HA -0.164 4.156 4.320 -0.001 0.000 0.217 172 A C 2.313 179.856 177.584 -0.067 0.000 1.181 172 A CA 1.164 53.138 52.037 -0.105 0.000 0.623 172 A CB -0.638 18.284 19.000 -0.129 0.000 0.818 172 A HN 0.169 nan 8.150 nan 0.000 0.443 173 I N -0.370 120.165 120.570 -0.058 0.000 2.252 173 I HA -0.242 3.927 4.170 -0.001 0.000 0.245 173 I C 2.328 178.347 176.117 -0.162 0.000 1.102 173 I CA 1.052 62.287 61.300 -0.109 0.000 1.385 173 I CB -0.352 37.568 38.000 -0.134 0.000 1.064 173 I HN 0.293 nan 8.210 nan 0.000 0.414 174 L N 0.563 121.706 121.223 -0.132 0.000 2.083 174 L HA -0.173 4.166 4.340 -0.001 0.000 0.209 174 L C 2.859 179.673 176.870 -0.094 0.000 1.083 174 L CA 1.232 56.000 54.840 -0.120 0.000 0.752 174 L CB -0.760 41.248 42.059 -0.085 0.000 0.899 174 L HN 0.227 nan 8.230 nan 0.000 0.433 175 A N 0.124 122.894 122.820 -0.083 0.000 1.972 175 A HA -0.131 4.188 4.320 -0.001 0.000 0.219 175 A C 2.491 180.040 177.584 -0.057 0.000 1.169 175 A CA 1.657 53.653 52.037 -0.067 0.000 0.635 175 A CB -0.551 18.408 19.000 -0.067 0.000 0.810 175 A HN 0.403 nan 8.150 nan 0.000 0.446 176 A N -0.563 122.216 122.820 -0.068 0.000 2.014 176 A HA 0.237 4.556 4.320 -0.001 0.000 0.218 176 A C 1.164 178.714 177.584 -0.057 0.000 1.163 176 A CA 0.511 52.514 52.037 -0.058 0.000 0.652 176 A CB -0.371 18.593 19.000 -0.061 0.000 0.808 176 A HN 0.424 nan 8.150 nan 0.000 0.449 177 L N 1.396 122.569 121.223 -0.082 0.000 2.466 177 L HA 0.329 4.668 4.340 -0.001 0.000 0.248 177 L C -0.489 176.358 176.870 -0.039 0.000 1.240 177 L CA -0.139 54.661 54.840 -0.066 0.000 1.180 177 L CB -0.254 41.737 42.059 -0.114 0.000 1.413 177 L HN 0.218 nan 8.230 nan 0.000 0.406 178 E N 0.434 120.620 120.200 -0.023 0.000 2.430 178 E HA 0.517 4.866 4.350 -0.001 0.000 0.279 178 E C -2.147 174.451 176.600 -0.003 0.000 1.003 178 E CA -1.316 55.076 56.400 -0.014 0.000 0.801 178 E CB 1.058 30.746 29.700 -0.020 0.000 1.313 178 E HN 0.139 nan 8.360 nan 0.000 0.459 179 P HA 0.000 nan 4.420 nan 0.000 0.216 179 P CA 0.000 63.103 63.100 0.005 0.000 0.800 179 P CB 0.000 31.703 31.700 0.005 0.000 0.726