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 2jlm_1_F DATA FIRST_RESID 1 DATA SEQUENCE MFXXSTTTLF RFVECTEDQH ALEILEILND AIINSTALYD YKPRSKESMA DATA SEQUENCE AWFATKRQNN FPIIGAVNEV GQLLGFASWG SFRAFPAYKY TVEHSVYIHK DATA SEQUENCE DYRGLGLSKH LMNELIKRAV ESEVHVMVGC IDATNVASIQ LHQKLGFIHS DATA SEQUENCE GTIQQAGFKF GRWLDAAFYQ LTLDTPLHPQ DD 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 6 T N 0.639 115.200 114.554 0.012 0.000 2.916 6 T HA 0.733 5.083 4.350 0.000 0.000 0.292 6 T C -1.358 173.358 174.700 0.028 0.000 1.064 6 T CA 0.174 62.286 62.100 0.020 0.000 1.011 6 T CB 1.766 70.648 68.868 0.023 0.000 1.152 6 T HN 0.871 nan 8.240 nan 0.000 0.510 7 T N 1.883 116.456 114.554 0.033 0.000 2.848 7 T HA 0.655 5.006 4.350 0.000 0.000 0.285 7 T C -1.181 173.550 174.700 0.051 0.000 0.995 7 T CA -0.348 61.775 62.100 0.038 0.000 0.970 7 T CB 1.045 69.928 68.868 0.025 0.000 0.976 7 T HN 0.666 nan 8.240 nan 0.000 0.441 8 T N 4.596 119.193 114.554 0.072 0.000 2.841 8 T HA 0.556 4.906 4.350 0.000 0.000 0.283 8 T C -0.596 174.150 174.700 0.077 0.000 1.000 8 T CA -0.613 61.538 62.100 0.085 0.000 0.977 8 T CB 1.421 70.379 68.868 0.150 0.000 0.979 8 T HN 0.539 nan 8.240 nan 0.000 0.446 9 L N 4.298 125.541 121.223 0.033 0.000 2.350 9 L HA 0.743 5.083 4.340 0.000 0.000 0.275 9 L C -0.960 175.932 176.870 0.036 0.000 1.099 9 L CA -0.439 54.395 54.840 -0.011 0.000 0.808 9 L CB 0.127 42.146 42.059 -0.068 0.000 1.149 9 L HN 0.675 nan 8.230 nan 0.000 0.442 10 F N 3.392 123.225 119.950 -0.194 0.000 2.493 10 F HA 0.763 5.290 4.527 0.000 0.000 0.329 10 F C -0.565 175.025 175.800 -0.349 0.000 1.126 10 F CA -0.961 56.883 58.000 -0.261 0.000 0.937 10 F CB 1.045 39.876 39.000 -0.281 0.000 1.146 10 F HN 0.640 nan 8.300 nan 0.000 0.442 11 R N 4.188 124.495 120.500 -0.322 0.000 2.628 11 R HA 0.583 4.923 4.340 0.000 0.000 0.288 11 R C -2.112 174.066 176.300 -0.203 0.000 0.980 11 R CA -0.672 55.192 56.100 -0.393 0.000 0.891 11 R CB 1.445 31.611 30.300 -0.223 0.000 1.188 11 R HN 0.725 nan 8.270 nan 0.000 0.450 12 F N 3.360 123.314 119.950 0.008 0.000 2.427 12 F HA 0.384 4.911 4.527 0.000 0.000 0.352 12 F C 0.630 176.451 175.800 0.035 0.000 1.100 12 F CA -0.540 57.491 58.000 0.052 0.000 1.191 12 F CB 1.720 40.760 39.000 0.066 0.000 1.128 12 F HN 0.389 nan 8.300 nan 0.000 0.533 13 V N -0.486 119.572 119.914 0.241 0.000 3.078 13 V HA 0.524 4.644 4.120 0.000 0.000 0.311 13 V C -0.852 175.321 176.094 0.132 0.000 1.138 13 V CA -1.177 61.216 62.300 0.154 0.000 1.007 13 V CB 2.012 33.913 31.823 0.130 0.000 1.045 13 V HN 0.528 nan 8.190 nan 0.000 0.432 14 E N 1.186 121.456 120.200 0.117 0.000 2.180 14 E HA 0.291 4.642 4.350 0.000 0.000 0.283 14 E C -0.320 176.373 176.600 0.155 0.000 1.061 14 E CA -0.099 56.365 56.400 0.106 0.000 0.861 14 E CB 1.100 30.850 29.700 0.083 0.000 1.056 14 E HN 0.833 nan 8.360 nan 0.000 0.407 15 C N 3.209 122.598 119.300 0.148 0.000 2.662 15 C HA 0.291 4.751 4.460 0.000 0.000 0.420 15 C C 1.153 176.366 174.990 0.372 0.000 1.314 15 C CA -0.174 59.000 59.018 0.260 0.000 1.963 15 C CB -0.447 27.381 27.740 0.145 0.000 2.686 15 C HN 0.725 nan 8.230 nan 0.000 0.609 16 T N -0.743 114.065 114.554 0.424 0.000 2.907 16 T HA 0.330 4.680 4.350 0.000 0.000 0.292 16 T C 0.600 175.187 174.700 -0.188 0.000 1.043 16 T CA -0.585 61.585 62.100 0.116 0.000 1.003 16 T CB 1.456 70.327 68.868 0.006 0.000 1.084 16 T HN 0.763 nan 8.240 nan 0.000 0.483 17 E N 1.405 121.235 120.200 -0.617 0.000 2.058 17 E HA -0.229 4.121 4.350 0.000 0.000 0.194 17 E C 1.511 177.780 176.600 -0.552 0.000 0.997 17 E CA 2.315 57.990 56.400 -1.207 0.000 0.801 17 E CB -0.323 28.807 29.700 -0.949 0.000 0.746 17 E HN 0.770 nan 8.360 nan 0.000 0.450 18 D N -0.225 119.975 120.400 -0.335 0.000 2.123 18 D HA -0.183 4.457 4.640 0.000 0.000 0.196 18 D C 2.074 178.224 176.300 -0.249 0.000 0.992 18 D CA 1.497 55.358 54.000 -0.231 0.000 0.833 18 D CB -0.369 40.332 40.800 -0.164 0.000 0.954 18 D HN 0.456 nan 8.370 nan 0.000 0.455 19 Q N -0.969 118.627 119.800 -0.340 0.000 2.163 19 Q HA -0.003 4.337 4.340 0.000 0.000 0.198 19 Q C 1.298 176.954 176.000 -0.574 0.000 0.954 19 Q CA 1.053 56.524 55.803 -0.554 0.000 0.851 19 Q CB 0.126 28.306 28.738 -0.929 0.000 0.928 19 Q HN 0.663 nan 8.270 nan 0.000 0.459 20 H N -1.908 117.135 119.070 -0.044 0.000 3.233 20 H HA 0.365 4.921 4.556 0.000 0.000 0.263 20 H C 1.345 176.710 175.328 0.062 0.000 1.168 20 H CA 0.249 56.311 56.048 0.024 0.000 1.159 20 H CB 0.606 30.413 29.762 0.074 0.000 1.593 20 H HN 0.185 nan 8.280 nan 0.000 0.580 21 A N 1.332 124.191 122.820 0.065 0.000 1.903 21 A HA -0.214 4.106 4.320 0.000 0.000 0.219 21 A C 2.097 179.746 177.584 0.108 0.000 1.191 21 A CA 1.769 53.897 52.037 0.151 0.000 0.638 21 A CB -0.672 18.305 19.000 -0.039 0.000 0.823 21 A HN 0.469 nan 8.150 nan 0.000 0.451 22 L N -0.687 120.566 121.223 0.050 0.000 2.056 22 L HA -0.170 4.170 4.340 0.000 0.000 0.207 22 L C 2.563 179.465 176.870 0.052 0.000 1.078 22 L CA 1.899 56.761 54.840 0.037 0.000 0.749 22 L CB -0.344 41.728 42.059 0.022 0.000 0.901 22 L HN 0.522 nan 8.230 nan 0.000 0.433 23 E N -0.137 120.113 120.200 0.084 0.000 2.107 23 E HA -0.201 4.149 4.350 0.000 0.000 0.191 23 E C 2.230 178.881 176.600 0.086 0.000 0.982 23 E CA 1.250 57.717 56.400 0.111 0.000 0.809 23 E CB -0.060 29.730 29.700 0.150 0.000 0.756 23 E HN 0.563 nan 8.360 nan 0.000 0.459 24 I N 0.981 121.561 120.570 0.016 0.000 2.252 24 I HA -0.234 3.936 4.170 0.000 0.000 0.245 24 I C 2.484 178.501 176.117 -0.168 0.000 1.102 24 I CA 0.515 61.718 61.300 -0.161 0.000 1.385 24 I CB -0.156 37.586 38.000 -0.430 0.000 1.064 24 I HN 0.137 nan 8.210 nan 0.000 0.414 25 L N 1.031 122.179 121.223 -0.124 0.000 2.079 25 L HA -0.220 4.120 4.340 0.000 0.000 0.210 25 L C 2.434 179.256 176.870 -0.079 0.000 1.081 25 L CA 1.913 56.677 54.840 -0.126 0.000 0.752 25 L CB -0.731 41.291 42.059 -0.062 0.000 0.896 25 L HN 0.210 nan 8.230 nan 0.000 0.433 26 E N -0.374 119.814 120.200 -0.019 0.000 2.072 26 E HA -0.192 4.158 4.350 0.000 0.000 0.191 26 E C 2.357 178.951 176.600 -0.010 0.000 0.985 26 E CA 1.644 58.047 56.400 0.005 0.000 0.801 26 E CB -0.175 29.562 29.700 0.061 0.000 0.750 26 E HN 0.590 nan 8.360 nan 0.000 0.452 27 I N 1.142 121.727 120.570 0.025 0.000 2.202 27 I HA -0.254 3.916 4.170 0.000 0.000 0.242 27 I C 2.520 178.593 176.117 -0.073 0.000 1.091 27 I CA 0.818 62.138 61.300 0.032 0.000 1.368 27 I CB -0.217 37.907 38.000 0.207 0.000 1.058 27 I HN 0.051 nan 8.210 nan 0.000 0.410 28 L N 0.507 121.633 121.223 -0.160 0.000 2.079 28 L HA -0.246 4.094 4.340 0.000 0.000 0.210 28 L C 2.204 178.966 176.870 -0.181 0.000 1.081 28 L CA 1.286 55.941 54.840 -0.308 0.000 0.752 28 L CB -0.775 41.049 42.059 -0.391 0.000 0.896 28 L HN 0.351 nan 8.230 nan 0.000 0.433 29 N N -0.044 118.585 118.700 -0.118 0.000 2.216 29 N HA -0.188 4.552 4.740 0.000 0.000 0.183 29 N C 1.507 176.989 175.510 -0.047 0.000 1.017 29 N CA 1.431 54.437 53.050 -0.073 0.000 0.861 29 N CB -0.284 38.172 38.487 -0.053 0.000 0.986 29 N HN 0.374 nan 8.380 nan 0.000 0.428 30 D N 0.327 120.697 120.400 -0.050 0.000 2.117 30 D HA -0.068 4.572 4.640 0.000 0.000 0.197 30 D C 1.779 178.070 176.300 -0.014 0.000 0.987 30 D CA 1.386 55.363 54.000 -0.039 0.000 0.829 30 D CB 0.000 40.760 40.800 -0.068 0.000 0.961 30 D HN 0.225 nan 8.370 nan 0.000 0.460 31 A N 0.238 123.049 122.820 -0.015 0.000 1.902 31 A HA -0.123 4.197 4.320 0.000 0.000 0.217 31 A C 2.396 180.001 177.584 0.034 0.000 1.181 31 A CA 1.225 53.283 52.037 0.035 0.000 0.623 31 A CB -0.839 18.202 19.000 0.069 0.000 0.818 31 A HN 0.404 nan 8.150 nan 0.000 0.443 32 I N -0.914 119.649 120.570 -0.011 0.000 2.163 32 I HA -0.271 3.899 4.170 0.000 0.000 0.243 32 I C 2.287 178.418 176.117 0.024 0.000 1.085 32 I CA 1.387 62.674 61.300 -0.022 0.000 1.347 32 I CB -0.327 37.646 38.000 -0.045 0.000 1.044 32 I HN 0.257 nan 8.210 nan 0.000 0.408 33 I N 0.754 121.349 120.570 0.042 0.000 2.202 33 I HA -0.250 3.920 4.170 0.000 0.000 0.242 33 I C 1.538 177.747 176.117 0.153 0.000 1.091 33 I CA 1.662 63.013 61.300 0.085 0.000 1.368 33 I CB -0.344 37.680 38.000 0.040 0.000 1.058 33 I HN 0.248 nan 8.210 nan 0.000 0.410 34 N N -0.047 118.707 118.700 0.090 0.000 2.275 34 N HA 0.169 4.910 4.740 0.000 0.000 0.236 34 N C -0.192 175.342 175.510 0.039 0.000 1.154 34 N CA 0.247 53.315 53.050 0.030 0.000 0.866 34 N CB 0.616 39.088 38.487 -0.024 0.000 1.093 34 N HN 0.344 nan 8.380 nan 0.000 0.515 35 S N -1.307 114.501 115.700 0.178 0.000 2.596 35 S HA 0.278 4.748 4.470 0.000 0.000 0.270 35 S C 0.493 175.236 174.600 0.239 0.000 1.155 35 S CA -0.612 57.681 58.200 0.154 0.000 0.827 35 S CB 1.366 64.616 63.200 0.083 0.000 1.130 35 S HN 0.048 nan 8.310 nan 0.000 0.467 36 T N -1.293 113.358 114.554 0.162 0.000 3.188 36 T HA 0.478 4.828 4.350 0.000 0.000 0.250 36 T C 1.590 176.297 174.700 0.012 0.000 1.077 36 T CA 0.315 62.423 62.100 0.012 0.000 0.967 36 T CB -0.318 68.567 68.868 0.029 0.000 1.006 36 T HN 0.949 nan 8.240 nan 0.000 0.552 37 A N 2.102 124.971 122.820 0.082 0.000 1.824 37 A HA 0.277 4.597 4.320 0.000 0.000 0.215 37 A C 1.060 178.788 177.584 0.240 0.000 1.209 37 A CA 0.567 52.691 52.037 0.146 0.000 0.614 37 A CB -0.714 nan 19.000 nan 0.000 0.852 37 A HN 0.567 nan 8.150 nan 0.000 0.447 38 L N -0.613 120.730 121.223 0.200 0.000 2.349 38 L HA 0.167 4.507 4.340 0.000 0.000 0.275 38 L C -0.307 176.632 176.870 0.115 0.000 1.115 38 L CA -0.150 54.810 54.840 0.199 0.000 0.820 38 L CB 0.727 42.843 42.059 0.096 0.000 1.135 38 L HN 0.513 nan 8.230 nan 0.000 0.445 39 Y N 0.992 121.235 120.300 -0.095 0.000 2.775 39 Y HA 0.089 4.639 4.550 0.000 0.000 0.349 39 Y C -0.060 175.662 175.900 -0.296 0.000 1.094 39 Y CA -0.812 57.169 58.100 -0.199 0.000 1.467 39 Y CB 0.087 38.472 38.460 -0.125 0.000 1.272 39 Y HN 0.603 nan 8.280 nan 0.000 0.515 40 D N -1.630 118.653 120.400 -0.195 0.000 2.229 40 D HA 0.163 4.803 4.640 0.000 0.000 0.249 40 D C 0.024 176.091 176.300 -0.389 0.000 1.027 40 D CA -0.246 53.615 54.000 -0.232 0.000 0.923 40 D CB 1.071 41.823 40.800 -0.080 0.000 1.174 40 D HN 0.123 nan 8.370 nan 0.000 0.443 41 Y N 0.004 120.265 120.300 -0.066 0.000 2.265 41 Y HA 0.077 4.627 4.550 0.000 0.000 0.290 41 Y C 1.185 177.054 175.900 -0.053 0.000 1.137 41 Y CA -0.031 58.015 58.100 -0.090 0.000 1.147 41 Y CB 0.013 38.432 38.460 -0.067 0.000 1.104 41 Y HN -0.019 nan 8.280 nan 0.000 0.514 42 K N 1.659 122.154 120.400 0.157 0.000 2.270 42 K HA 0.231 4.551 4.320 0.000 0.000 0.276 42 K C -2.590 174.031 176.600 0.035 0.000 1.023 42 K CA -1.653 54.681 56.287 0.079 0.000 0.955 42 K CB 0.233 32.776 32.500 0.071 0.000 0.975 42 K HN -0.017 nan 8.250 nan 0.000 0.471 43 P HA 0.031 nan 4.420 nan 0.000 0.265 43 P C -0.070 177.225 177.300 -0.008 0.000 1.187 43 P CA 0.115 63.212 63.100 -0.005 0.000 0.766 43 P CB 0.405 32.104 31.700 -0.003 0.000 0.820 44 R N 1.292 121.773 120.500 -0.031 0.000 2.707 44 R HA 0.311 4.651 4.340 0.000 0.000 0.270 44 R C 0.703 176.992 176.300 -0.018 0.000 1.083 44 R CA -0.154 55.929 56.100 -0.029 0.000 1.182 44 R CB 0.121 30.378 30.300 -0.070 0.000 1.084 44 R HN 0.580 nan 8.270 nan 0.000 0.528 45 S N -0.466 115.233 115.700 -0.002 0.000 2.722 45 S HA 0.355 4.825 4.470 0.000 0.000 0.292 45 S C 1.290 175.897 174.600 0.012 0.000 1.135 45 S CA -0.282 57.922 58.200 0.008 0.000 1.003 45 S CB 1.599 64.810 63.200 0.019 0.000 1.067 45 S HN 0.627 nan 8.310 nan 0.000 0.546 46 K N 0.352 120.762 120.400 0.017 0.000 2.063 46 K HA -0.044 4.276 4.320 0.000 0.000 0.208 46 K C 2.503 179.132 176.600 0.049 0.000 1.048 46 K CA 2.399 58.703 56.287 0.029 0.000 0.928 46 K CB -2.235 30.278 32.500 0.022 0.000 0.713 46 K HN 0.966 nan 8.250 nan 0.000 0.442 47 E N 0.406 120.633 120.200 0.044 0.000 2.058 47 E HA -0.115 4.235 4.350 0.000 0.000 0.194 47 E C 2.666 179.313 176.600 0.080 0.000 0.997 47 E CA 2.336 58.770 56.400 0.056 0.000 0.801 47 E CB -1.405 28.321 29.700 0.044 0.000 0.746 47 E HN 0.907 nan 8.360 nan 0.000 0.450 48 S N -0.176 115.566 115.700 0.070 0.000 2.370 48 S HA -0.059 4.412 4.470 0.000 0.000 0.226 48 S C 2.232 176.912 174.600 0.133 0.000 1.033 48 S CA 2.431 60.683 58.200 0.087 0.000 1.011 48 S CB -0.354 62.878 63.200 0.053 0.000 0.852 48 S HN 0.404 nan 8.310 nan 0.000 0.457 49 M N 1.643 121.309 119.600 0.109 0.000 2.202 49 M HA 0.038 4.519 4.480 0.000 0.000 0.262 49 M C 2.183 178.721 176.300 0.397 0.000 1.063 49 M CA 1.329 56.734 55.300 0.175 0.000 1.097 49 M CB -0.628 32.052 32.600 0.133 0.000 1.382 49 M HN 0.401 nan 8.290 nan 0.000 0.413 50 A N -0.676 122.313 122.820 0.280 0.000 1.930 50 A HA 0.072 4.392 4.320 0.000 0.000 0.217 50 A C 2.324 180.076 177.584 0.279 0.000 1.175 50 A CA 1.833 54.033 52.037 0.271 0.000 0.627 50 A CB -1.239 17.845 19.000 0.140 0.000 0.815 50 A HN 0.592 nan 8.150 nan 0.000 0.443 51 A N -1.663 121.294 122.820 0.229 0.000 1.897 51 A HA -0.099 4.221 4.320 0.000 0.000 0.215 51 A C 1.946 179.665 177.584 0.225 0.000 1.181 51 A CA 1.374 53.523 52.037 0.187 0.000 0.620 51 A CB -0.898 18.190 19.000 0.146 0.000 0.821 51 A HN 0.793 nan 8.150 nan 0.000 0.443 52 W N -0.029 121.306 121.300 0.058 0.000 2.317 52 W HA -0.266 4.395 4.660 0.000 0.000 0.318 52 W C 1.800 178.289 176.519 -0.049 0.000 1.227 52 W CA 2.339 59.669 57.345 -0.025 0.000 1.269 52 W CB -0.548 28.838 29.460 -0.122 0.000 1.155 52 W HN 0.322 nan 8.180 nan 0.000 0.484 53 F N 0.137 120.257 119.950 0.283 0.000 2.171 53 F HA -0.174 4.353 4.527 0.000 0.000 0.300 53 F C 2.548 178.344 175.800 -0.007 0.000 1.090 53 F CA 1.861 59.925 58.000 0.106 0.000 1.293 53 F CB -1.192 37.906 39.000 0.163 0.000 1.013 53 F HN -0.028 nan 8.300 nan 0.000 0.486 54 A N -0.609 122.332 122.820 0.202 0.000 1.930 54 A HA -0.153 4.168 4.320 0.000 0.000 0.217 54 A C 2.177 179.764 177.584 0.006 0.000 1.175 54 A CA 2.132 54.224 52.037 0.092 0.000 0.627 54 A CB -1.193 17.858 19.000 0.085 0.000 0.815 54 A HN 0.335 nan 8.150 nan 0.000 0.443 55 T N 0.109 114.650 114.554 -0.022 0.000 2.821 55 T HA -0.088 4.262 4.350 0.000 0.000 0.267 55 T C 1.869 176.478 174.700 -0.152 0.000 1.046 55 T CA 1.510 63.567 62.100 -0.071 0.000 1.139 55 T CB -0.134 68.710 68.868 -0.039 0.000 0.871 55 T HN 0.521 nan 8.240 nan 0.000 0.454 56 K N 0.912 121.212 120.400 -0.168 0.000 2.103 56 K HA 0.056 4.376 4.320 0.000 0.000 0.204 56 K C 2.589 179.083 176.600 -0.177 0.000 1.052 56 K CA 0.696 56.886 56.287 -0.161 0.000 0.945 56 K CB -0.108 32.238 32.500 -0.256 0.000 0.722 56 K HN 0.236 nan 8.250 nan 0.000 0.443 57 R N 0.775 121.220 120.500 -0.093 0.000 2.073 57 R HA -0.156 4.184 4.340 0.000 0.000 0.234 57 R C 2.608 178.838 176.300 -0.117 0.000 1.134 57 R CA 1.530 57.592 56.100 -0.064 0.000 0.952 57 R CB -0.356 29.944 30.300 -0.000 0.000 0.850 57 R HN 0.097 nan 8.270 nan 0.000 0.433 58 Q N 0.675 120.395 119.800 -0.132 0.000 2.226 58 Q HA -0.080 4.260 4.340 0.000 0.000 0.204 58 Q C 1.207 177.068 176.000 -0.231 0.000 0.975 58 Q CA 1.458 57.176 55.803 -0.141 0.000 0.866 58 Q CB -0.239 28.433 28.738 -0.110 0.000 0.915 58 Q HN 0.460 nan 8.270 nan 0.000 0.440 59 N N -0.076 118.371 118.700 -0.422 0.000 2.236 59 N HA 0.127 4.867 4.740 0.000 0.000 0.196 59 N C -0.265 174.894 175.510 -0.586 0.000 1.114 59 N CA 0.550 53.181 53.050 -0.699 0.000 0.859 59 N CB 0.123 37.701 38.487 -1.515 0.000 0.982 59 N HN 0.567 nan 8.380 nan 0.000 0.493 60 N N -0.041 118.461 118.700 -0.330 0.000 2.735 60 N HA -0.177 4.563 4.740 0.000 0.000 0.248 60 N C -1.115 174.386 175.510 -0.016 0.000 1.083 60 N CA 0.235 53.209 53.050 -0.125 0.000 0.703 60 N CB -1.628 36.840 38.487 -0.032 0.000 1.005 60 N HN 0.281 nan 8.380 nan 0.000 0.550 61 F N 1.091 120.998 119.950 -0.072 0.000 2.438 61 F HA 0.281 4.808 4.527 0.000 0.000 0.356 61 F C -1.365 174.201 175.800 -0.390 0.000 1.099 61 F CA -2.114 55.739 58.000 -0.246 0.000 1.185 61 F CB 0.658 39.523 39.000 -0.224 0.000 1.115 61 F HN -0.105 nan 8.300 nan 0.000 0.526 62 P HA 0.197 nan 4.420 nan 0.000 0.275 62 P C -0.625 176.502 177.300 -0.289 0.000 1.228 62 P CA -0.006 62.862 63.100 -0.386 0.000 0.786 62 P CB 1.356 32.697 31.700 -0.598 0.000 0.927 63 I N 3.325 123.831 120.570 -0.106 0.000 2.521 63 I HA 0.359 4.529 4.170 0.000 0.000 0.277 63 I C 0.104 176.264 176.117 0.072 0.000 1.054 63 I CA -0.541 60.775 61.300 0.027 0.000 1.117 63 I CB 1.026 39.070 38.000 0.074 0.000 1.217 63 I HN 0.107 nan 8.210 nan 0.000 0.469 64 I N 5.039 125.658 120.570 0.082 0.000 2.304 64 I HA 0.422 4.593 4.170 0.000 0.000 0.291 64 I C 0.873 177.103 176.117 0.187 0.000 1.018 64 I CA -0.187 61.161 61.300 0.080 0.000 1.260 64 I CB 1.401 39.387 38.000 -0.024 0.000 1.390 64 I HN 0.566 nan 8.210 nan 0.000 0.475 65 G N 4.402 113.308 108.800 0.176 0.000 2.434 65 G HA2 0.714 4.674 3.960 0.000 0.000 0.330 65 G HA3 0.714 4.674 3.960 0.000 0.000 0.330 65 G C -0.944 174.122 174.900 0.277 0.000 1.155 65 G CA -0.545 44.668 45.100 0.189 0.000 0.917 65 G HN 0.706 nan 8.290 nan 0.000 0.493 66 A N 0.370 123.338 122.820 0.248 0.000 2.287 66 A HA 0.698 5.018 4.320 0.000 0.000 0.317 66 A C -0.062 177.560 177.584 0.063 0.000 1.220 66 A CA -0.538 51.623 52.037 0.207 0.000 0.835 66 A CB 1.016 20.160 19.000 0.240 0.000 1.180 66 A HN 1.815 nan 8.150 nan 0.000 0.500 67 V N 1.194 121.119 119.914 0.018 0.000 2.815 67 V HA 0.737 4.857 4.120 0.000 0.000 0.314 67 V C -0.083 175.975 176.094 -0.060 0.000 1.064 67 V CA -1.029 61.254 62.300 -0.027 0.000 0.952 67 V CB 1.645 33.477 31.823 0.015 0.000 1.020 67 V HN 0.974 nan 8.190 nan 0.000 0.439 68 N N 1.702 120.346 118.700 -0.094 0.000 2.431 68 N HA 0.229 4.969 4.740 0.000 0.000 0.289 68 N C 0.607 176.087 175.510 -0.049 0.000 1.277 68 N CA 0.064 53.065 53.050 -0.081 0.000 0.972 68 N CB 0.027 38.448 38.487 -0.109 0.000 1.143 68 N HN 0.716 nan 8.380 nan 0.000 0.578 69 E N -0.814 119.364 120.200 -0.036 0.000 2.204 69 E HA -0.045 4.305 4.350 0.000 0.000 0.195 69 E C 1.460 178.050 176.600 -0.017 0.000 0.990 69 E CA 0.958 57.341 56.400 -0.028 0.000 0.821 69 E CB -0.555 29.133 29.700 -0.021 0.000 0.750 69 E HN 0.402 nan 8.360 nan 0.000 0.477 70 V N -0.362 119.544 119.914 -0.013 0.000 3.306 70 V HA 0.182 4.302 4.120 0.000 0.000 0.264 70 V C 1.638 177.732 176.094 0.000 0.000 1.149 70 V CA 0.865 63.162 62.300 -0.005 0.000 1.143 70 V CB -0.658 31.164 31.823 -0.001 0.000 0.767 70 V HN 0.491 nan 8.190 nan 0.000 0.476 71 G N 0.330 109.129 108.800 -0.001 0.000 2.157 71 G HA2 -0.292 3.669 3.960 0.000 0.000 0.239 71 G HA3 -0.292 3.669 3.960 0.000 0.000 0.239 71 G C 0.228 175.153 174.900 0.041 0.000 0.982 71 G CA 0.288 45.404 45.100 0.028 0.000 0.650 71 G HN 0.590 nan 8.290 nan 0.000 0.527 72 Q N 0.189 119.987 119.800 -0.004 0.000 2.311 72 Q HA 0.459 4.799 4.340 0.000 0.000 0.272 72 Q C 0.253 176.220 176.000 -0.055 0.000 1.012 72 Q CA -0.688 55.102 55.803 -0.022 0.000 0.891 72 Q CB 0.558 29.258 28.738 -0.064 0.000 1.201 72 Q HN 0.467 nan 8.270 nan 0.000 0.391 73 L N 5.566 126.791 121.223 0.003 0.000 2.418 73 L HA 0.059 4.399 4.340 0.000 0.000 0.274 73 L C 0.116 176.954 176.870 -0.053 0.000 1.135 73 L CA 0.650 55.493 54.840 0.005 0.000 0.870 73 L CB 0.510 42.614 42.059 0.075 0.000 1.154 73 L HN 0.867 nan 8.230 nan 0.000 0.462 74 L N 4.874 126.037 121.223 -0.100 0.000 2.477 74 L HA 0.469 4.809 4.340 0.000 0.000 0.220 74 L C 0.994 177.917 176.870 0.088 0.000 1.106 74 L CA 0.360 55.094 54.840 -0.177 0.000 0.851 74 L CB -0.467 41.376 42.059 -0.361 0.000 0.994 74 L HN 0.824 nan 8.230 nan 0.000 0.462 75 G N -0.093 108.803 108.800 0.161 0.000 2.325 75 G HA2 0.390 4.350 3.960 0.000 0.000 0.297 75 G HA3 0.390 4.350 3.960 0.000 0.000 0.297 75 G C -1.784 173.311 174.900 0.326 0.000 1.448 75 G CA -0.607 44.629 45.100 0.227 0.000 0.838 75 G HN -0.036 nan 8.290 nan 0.000 0.579 76 F N -1.486 118.560 119.950 0.161 0.000 2.664 76 F HA 0.960 5.487 4.527 0.000 0.000 0.317 76 F C -0.200 175.703 175.800 0.172 0.000 1.108 76 F CA -1.145 56.949 58.000 0.156 0.000 0.957 76 F CB 1.704 40.798 39.000 0.157 0.000 1.365 76 F HN 1.230 nan 8.300 nan 0.000 0.475 77 A N 1.125 124.088 122.820 0.239 0.000 2.449 77 A HA 0.831 5.151 4.320 0.000 0.000 0.302 77 A C -1.106 176.611 177.584 0.222 0.000 1.048 77 A CA -0.424 51.686 52.037 0.123 0.000 0.708 77 A CB 1.673 20.704 19.000 0.052 0.000 1.274 77 A HN 1.107 nan 8.150 nan 0.000 0.410 78 S N -0.277 115.554 115.700 0.219 0.000 2.656 78 S HA 0.861 5.331 4.470 0.000 0.000 0.273 78 S C -1.949 172.748 174.600 0.161 0.000 1.168 78 S CA -0.256 58.015 58.200 0.118 0.000 0.817 78 S CB 1.013 64.360 63.200 0.245 0.000 1.146 78 S HN 1.706 nan 8.310 nan 0.000 0.475 79 W N 0.509 121.808 121.300 -0.002 0.000 3.047 79 W HA 0.910 5.570 4.660 0.000 0.000 0.341 79 W C -0.321 175.853 176.519 -0.574 0.000 1.225 79 W CA -0.533 56.724 57.345 -0.146 0.000 1.150 79 W CB 0.413 29.825 29.460 -0.081 0.000 1.470 79 W HN 0.923 nan 8.180 nan 0.000 0.578 80 G N -0.060 108.575 108.800 -0.275 0.000 2.782 80 G HA2 0.476 4.436 3.960 0.000 0.000 0.304 80 G HA3 0.476 4.436 3.960 0.000 0.000 0.304 80 G C -1.108 173.514 174.900 -0.464 0.000 1.315 80 G CA -0.485 44.025 45.100 -0.984 0.000 0.791 80 G HN 0.919 nan 8.290 nan 0.000 0.519 81 S N -1.101 114.499 115.700 -0.168 0.000 2.560 81 S HA 0.217 4.687 4.470 0.000 0.000 0.284 81 S C 0.913 175.564 174.600 0.086 0.000 1.327 81 S CA 0.076 58.321 58.200 0.075 0.000 1.055 81 S CB 0.343 63.635 63.200 0.153 0.000 0.868 81 S HN 0.676 nan 8.310 nan 0.000 0.506 82 F N 4.536 124.456 119.950 -0.050 0.000 2.164 82 F HA 0.411 4.939 4.527 0.000 0.000 0.287 82 F C 1.032 176.742 175.800 -0.149 0.000 1.086 82 F CA 0.068 58.021 58.000 -0.079 0.000 1.249 82 F CB 0.228 39.186 39.000 -0.070 0.000 1.059 82 F HN 0.501 nan 8.300 nan 0.000 0.490 83 R N 0.065 120.267 120.500 -0.496 0.000 2.628 83 R HA 0.513 4.853 4.340 0.000 0.000 0.288 83 R C -0.768 175.431 176.300 -0.168 0.000 0.980 83 R CA -0.414 55.351 56.100 -0.559 0.000 0.891 83 R CB 1.716 31.375 30.300 -1.068 0.000 1.188 83 R HN 0.123 nan 8.270 nan 0.000 0.450 84 A N 3.981 126.683 122.820 -0.197 0.000 3.135 84 A HA 0.340 4.660 4.320 0.000 0.000 0.253 84 A C -0.827 176.476 177.584 -0.468 0.000 1.638 84 A CA 0.104 51.989 52.037 -0.254 0.000 1.295 84 A CB -0.631 18.194 19.000 -0.292 0.000 1.106 84 A HN 0.486 nan 8.150 nan 0.000 0.648 85 F N -1.185 118.840 119.950 0.125 0.000 2.576 85 F HA 0.460 4.987 4.527 0.000 0.000 0.313 85 F C -1.753 174.165 175.800 0.195 0.000 1.078 85 F CA -2.147 55.962 58.000 0.182 0.000 0.921 85 F CB 1.611 40.775 39.000 0.273 0.000 1.232 85 F HN 0.020 nan 8.300 nan 0.000 0.459 86 P HA -0.147 nan 4.420 nan 0.000 0.216 86 P C 1.123 178.485 177.300 0.103 0.000 1.150 86 P CA 1.644 64.828 63.100 0.140 0.000 0.837 86 P CB 0.143 31.896 31.700 0.088 0.000 0.786 87 A N -2.201 120.665 122.820 0.077 0.000 2.235 87 A HA -0.073 4.247 4.320 0.000 0.000 0.208 87 A C 1.068 178.597 177.584 -0.092 0.000 1.172 87 A CA 0.517 52.528 52.037 -0.044 0.000 0.786 87 A CB -1.414 17.513 19.000 -0.122 0.000 0.804 87 A HN 0.207 nan 8.150 nan 0.000 0.479 88 Y N 0.776 121.144 120.300 0.114 0.000 2.470 88 Y HA 0.004 4.554 4.550 0.000 0.000 0.302 88 Y C 2.074 178.023 175.900 0.082 0.000 1.194 88 Y CA 0.486 58.670 58.100 0.140 0.000 1.271 88 Y CB -0.033 38.549 38.460 0.204 0.000 1.092 88 Y HN 0.494 nan 8.280 nan 0.000 0.513 89 K N -0.735 119.701 120.400 0.061 0.000 2.160 89 K HA -0.225 4.096 4.320 0.000 0.000 0.206 89 K C 0.274 176.759 176.600 -0.192 0.000 1.047 89 K CA 1.796 58.004 56.287 -0.131 0.000 0.930 89 K CB -0.569 31.703 32.500 -0.380 0.000 0.720 89 K HN 0.374 nan 8.250 nan 0.000 0.450 90 Y N 1.725 122.087 120.300 0.102 0.000 2.493 90 Y HA 0.214 4.764 4.550 0.000 0.000 0.275 90 Y C 0.123 176.055 175.900 0.055 0.000 1.183 90 Y CA -0.121 58.020 58.100 0.068 0.000 1.258 90 Y CB 0.644 39.142 38.460 0.062 0.000 1.108 90 Y HN -0.088 nan 8.280 nan 0.000 0.521 91 T N 1.513 116.181 114.554 0.189 0.000 2.824 91 T HA 0.608 4.958 4.350 0.000 0.000 0.282 91 T C -0.486 174.240 174.700 0.043 0.000 0.993 91 T CA -0.678 61.494 62.100 0.119 0.000 0.967 91 T CB 1.581 70.601 68.868 0.254 0.000 0.960 91 T HN -0.013 nan 8.240 nan 0.000 0.441 92 V N 0.713 120.560 119.914 -0.111 0.000 3.001 92 V HA 0.781 4.901 4.120 0.000 0.000 0.314 92 V C -0.693 175.387 176.094 -0.024 0.000 1.099 92 V CA -1.147 61.056 62.300 -0.161 0.000 0.989 92 V CB 2.147 33.578 31.823 -0.653 0.000 1.040 92 V HN 0.885 nan 8.190 nan 0.000 0.434 93 E N 1.428 121.671 120.200 0.071 0.000 2.158 93 E HA 0.512 4.862 4.350 0.000 0.000 0.271 93 E C -0.939 175.762 176.600 0.167 0.000 0.911 93 E CA -0.672 55.801 56.400 0.121 0.000 0.767 93 E CB 1.212 31.035 29.700 0.204 0.000 1.120 93 E HN 1.079 nan 8.360 nan 0.000 0.405 94 H N 0.911 120.081 119.070 0.167 0.000 2.544 94 H HA 0.727 5.283 4.556 0.000 0.000 0.342 94 H C -0.847 174.545 175.328 0.106 0.000 1.185 94 H CA -0.776 55.392 56.048 0.201 0.000 1.264 94 H CB 1.550 31.453 29.762 0.234 0.000 1.607 94 H HN 0.319 nan 8.280 nan 0.000 0.550 95 S N 0.951 116.741 115.700 0.151 0.000 2.556 95 S HA 0.551 5.021 4.470 0.000 0.000 0.271 95 S C -1.340 173.169 174.600 -0.151 0.000 1.135 95 S CA -0.808 57.342 58.200 -0.084 0.000 0.858 95 S CB 1.599 64.761 63.200 -0.063 0.000 1.114 95 S HN 0.895 nan 8.310 nan 0.000 0.468 96 V N 2.265 121.908 119.914 -0.452 0.000 2.686 96 V HA 0.738 4.858 4.120 0.000 0.000 0.306 96 V C -2.398 173.250 176.094 -0.743 0.000 1.065 96 V CA -0.565 61.470 62.300 -0.443 0.000 0.894 96 V CB 1.551 33.255 31.823 -0.197 0.000 1.004 96 V HN 0.965 nan 8.190 nan 0.000 0.424 97 Y N 6.543 126.574 120.300 -0.447 0.000 2.373 97 Y HA 0.669 5.220 4.550 0.000 0.000 0.336 97 Y C -0.088 175.679 175.900 -0.222 0.000 0.979 97 Y CA -1.011 56.874 58.100 -0.359 0.000 1.080 97 Y CB 1.886 40.043 38.460 -0.504 0.000 1.190 97 Y HN 0.402 nan 8.280 nan 0.000 0.446 98 I N 2.847 123.449 120.570 0.053 0.000 2.460 98 I HA 0.161 4.331 4.170 0.000 0.000 0.298 98 I C 0.466 176.688 176.117 0.176 0.000 0.989 98 I CA -0.952 60.414 61.300 0.111 0.000 1.173 98 I CB 0.952 39.002 38.000 0.083 0.000 1.338 98 I HN 0.695 nan 8.210 nan 0.000 0.456 99 H N 6.026 125.193 119.070 0.162 0.000 2.897 99 H HA -0.007 4.550 4.556 0.000 0.000 0.347 99 H C 0.934 176.361 175.328 0.166 0.000 1.068 99 H CA 0.540 56.704 56.048 0.195 0.000 1.426 99 H CB 1.167 31.099 29.762 0.283 0.000 1.410 99 H HN 0.628 nan 8.280 nan 0.000 0.597 100 K N 2.942 123.210 120.400 -0.220 0.000 2.442 100 K HA -0.139 4.182 4.320 0.000 0.000 0.199 100 K C 0.140 176.760 176.600 0.033 0.000 1.044 100 K CA 1.708 57.940 56.287 -0.093 0.000 0.941 100 K CB 0.313 32.711 32.500 -0.170 0.000 0.759 100 K HN 0.413 nan 8.250 nan 0.000 0.472 101 D N -0.417 120.149 120.400 0.276 0.000 2.360 101 D HA 0.030 4.670 4.640 0.000 0.000 0.210 101 D C -0.058 176.026 176.300 -0.360 0.000 1.047 101 D CA 0.438 54.434 54.000 -0.006 0.000 0.854 101 D CB 0.275 41.059 40.800 -0.027 0.000 0.936 101 D HN 0.318 nan 8.370 nan 0.000 0.514 102 Y N 0.464 120.861 120.300 0.161 0.000 2.716 102 Y HA 0.286 4.836 4.550 0.000 0.000 0.260 102 Y C 0.636 176.562 175.900 0.043 0.000 1.141 102 Y CA -0.564 57.584 58.100 0.079 0.000 1.168 102 Y CB 0.373 38.874 38.460 0.068 0.000 1.189 102 Y HN -0.377 nan 8.280 nan 0.000 0.549 103 R N -0.238 120.321 120.500 0.097 0.000 2.577 103 R HA 0.452 4.792 4.340 0.000 0.000 0.269 103 R C 1.109 177.423 176.300 0.023 0.000 1.084 103 R CA 0.263 56.395 56.100 0.054 0.000 1.163 103 R CB 0.362 30.678 30.300 0.027 0.000 1.100 103 R HN 0.460 nan 8.270 nan 0.000 0.547 104 G N 0.834 109.640 108.800 0.010 0.000 2.198 104 G HA2 -0.241 3.719 3.960 0.000 0.000 0.260 104 G HA3 -0.241 3.719 3.960 0.000 0.000 0.260 104 G C 0.375 175.277 174.900 0.003 0.000 1.025 104 G CA 0.313 45.412 45.100 -0.001 0.000 0.769 104 G HN 0.533 nan 8.290 nan 0.000 0.507 105 L N -1.168 120.061 121.223 0.010 0.000 2.817 105 L HA 0.472 4.812 4.340 0.000 0.000 0.248 105 L C 1.980 178.848 176.870 -0.004 0.000 1.133 105 L CA 0.377 55.220 54.840 0.005 0.000 0.935 105 L CB 0.290 42.358 42.059 0.015 0.000 1.266 105 L HN 0.975 nan 8.230 nan 0.000 0.535 106 G N 0.554 109.356 108.800 0.002 0.000 2.141 106 G HA2 -0.254 3.707 3.960 0.000 0.000 0.231 106 G HA3 -0.254 3.707 3.960 0.000 0.000 0.231 106 G C 0.793 175.730 174.900 0.062 0.000 0.984 106 G CA 0.254 45.368 45.100 0.023 0.000 0.660 106 G HN 0.225 nan 8.290 nan 0.000 0.525 107 L N 0.373 121.591 121.223 -0.008 0.000 2.083 107 L HA -0.080 4.260 4.340 0.000 0.000 0.209 107 L C 2.959 179.844 176.870 0.026 0.000 1.083 107 L CA 1.866 56.687 54.840 -0.032 0.000 0.752 107 L CB -0.573 41.460 42.059 -0.043 0.000 0.899 107 L HN 0.352 nan 8.230 nan 0.000 0.433 108 S N -0.213 115.480 115.700 -0.012 0.000 2.365 108 S HA -0.289 4.181 4.470 0.000 0.000 0.225 108 S C 1.967 176.523 174.600 -0.074 0.000 1.039 108 S CA 1.882 60.050 58.200 -0.053 0.000 1.033 108 S CB -0.192 62.957 63.200 -0.086 0.000 0.887 108 S HN 0.346 nan 8.310 nan 0.000 0.447 109 K N 0.072 120.414 120.400 -0.097 0.000 2.026 109 K HA -0.165 4.155 4.320 0.000 0.000 0.208 109 K C 1.900 178.408 176.600 -0.153 0.000 1.048 109 K CA 1.664 57.849 56.287 -0.170 0.000 0.929 109 K CB -0.215 32.144 32.500 -0.236 0.000 0.713 109 K HN 0.442 nan 8.250 nan 0.000 0.439 110 H N 0.406 119.479 119.070 0.005 0.000 2.357 110 H HA -0.053 4.503 4.556 0.000 0.000 0.301 110 H C 2.020 177.464 175.328 0.193 0.000 1.082 110 H CA 1.760 57.896 56.048 0.147 0.000 1.342 110 H CB -0.004 29.846 29.762 0.147 0.000 1.389 110 H HN 0.092 nan 8.280 nan 0.000 0.511 111 L N -0.558 120.812 121.223 0.244 0.000 2.046 111 L HA -0.198 4.142 4.340 0.000 0.000 0.208 111 L C 2.175 179.020 176.870 -0.042 0.000 1.077 111 L CA 0.747 55.643 54.840 0.093 0.000 0.747 111 L CB -0.207 41.919 42.059 0.111 0.000 0.896 111 L HN 0.352 nan 8.230 nan 0.000 0.432 112 M N -0.470 119.099 119.600 -0.052 0.000 2.108 112 M HA -0.208 4.272 4.480 0.000 0.000 0.261 112 M C 2.077 178.338 176.300 -0.065 0.000 1.066 112 M CA 1.608 56.851 55.300 -0.095 0.000 1.107 112 M CB -1.410 31.082 32.600 -0.179 0.000 1.356 112 M HN 0.276 nan 8.290 nan 0.000 0.406 113 N N 0.245 118.914 118.700 -0.053 0.000 2.166 113 N HA -0.187 4.554 4.740 0.000 0.000 0.186 113 N C 1.685 177.166 175.510 -0.049 0.000 1.019 113 N CA 1.229 54.261 53.050 -0.031 0.000 0.856 113 N CB -0.280 38.206 38.487 -0.003 0.000 0.993 113 N HN 0.350 nan 8.380 nan 0.000 0.426 114 E N 0.659 120.776 120.200 -0.139 0.000 2.106 114 E HA -0.045 4.305 4.350 0.000 0.000 0.192 114 E C 1.832 178.350 176.600 -0.137 0.000 0.984 114 E CA 0.409 56.645 56.400 -0.274 0.000 0.806 114 E CB -0.296 28.903 29.700 -0.836 0.000 0.750 114 E HN 0.171 nan 8.360 nan 0.000 0.458 115 L N 0.121 121.301 121.223 -0.073 0.000 2.109 115 L HA 0.019 4.359 4.340 0.000 0.000 0.207 115 L C 2.026 178.997 176.870 0.168 0.000 1.086 115 L CA 1.313 56.199 54.840 0.075 0.000 0.760 115 L CB -0.259 41.864 42.059 0.107 0.000 0.910 115 L HN 0.227 nan 8.230 nan 0.000 0.437 116 I N -0.780 119.826 120.570 0.061 0.000 2.226 116 I HA -0.327 3.843 4.170 0.000 0.000 0.245 116 I C 2.384 178.528 176.117 0.045 0.000 1.100 116 I CA 1.269 62.591 61.300 0.035 0.000 1.374 116 I CB -0.385 37.605 38.000 -0.016 0.000 1.057 116 I HN 0.222 nan 8.210 nan 0.000 0.413 117 K N 0.435 120.855 120.400 0.035 0.000 2.032 117 K HA -0.243 4.078 4.320 0.000 0.000 0.209 117 K C 2.278 178.930 176.600 0.086 0.000 1.048 117 K CA 1.524 57.835 56.287 0.040 0.000 0.927 117 K CB -0.250 32.263 32.500 0.020 0.000 0.712 117 K HN 0.044 nan 8.250 nan 0.000 0.441 118 R N 1.136 121.710 120.500 0.123 0.000 2.127 118 R HA -0.116 4.225 4.340 0.000 0.000 0.238 118 R C 1.935 178.464 176.300 0.381 0.000 1.134 118 R CA 1.614 57.839 56.100 0.209 0.000 0.975 118 R CB -0.498 29.893 30.300 0.152 0.000 0.865 118 R HN 0.247 nan 8.270 nan 0.000 0.447 119 A N -0.376 122.661 122.820 0.362 0.000 1.873 119 A HA -0.078 4.243 4.320 0.000 0.000 0.215 119 A C 2.284 179.899 177.584 0.051 0.000 1.186 119 A CA 1.630 53.733 52.037 0.110 0.000 0.616 119 A CB -0.732 18.190 19.000 -0.131 0.000 0.823 119 A HN 0.174 nan 8.150 nan 0.000 0.442 120 V N 0.315 120.255 119.914 0.043 0.000 2.324 120 V HA -0.309 3.811 4.120 0.000 0.000 0.250 120 V C 2.367 178.496 176.094 0.058 0.000 1.060 120 V CA 2.426 64.741 62.300 0.025 0.000 1.042 120 V CB -0.907 30.924 31.823 0.013 0.000 0.650 120 V HN 0.652 nan 8.190 nan 0.000 0.450 121 E N -0.087 120.169 120.200 0.094 0.000 2.204 121 E HA -0.105 4.245 4.350 0.000 0.000 0.194 121 E C 1.947 178.624 176.600 0.129 0.000 0.989 121 E CA 1.258 57.719 56.400 0.101 0.000 0.824 121 E CB -0.082 29.681 29.700 0.106 0.000 0.756 121 E HN 0.509 nan 8.360 nan 0.000 0.477 122 S N 0.483 116.289 115.700 0.177 0.000 2.597 122 S HA 0.033 4.503 4.470 0.000 0.000 0.224 122 S C -0.259 174.438 174.600 0.160 0.000 0.955 122 S CA -0.067 58.259 58.200 0.211 0.000 0.933 122 S CB 0.186 63.613 63.200 0.379 0.000 0.788 122 S HN 0.203 nan 8.310 nan 0.000 0.488 123 E N 0.727 120.996 120.200 0.115 0.000 2.297 123 E HA -0.150 4.200 4.350 0.000 0.000 0.228 123 E C -0.691 175.995 176.600 0.143 0.000 1.213 123 E CA 0.136 56.600 56.400 0.107 0.000 0.712 123 E CB -1.656 28.123 29.700 0.130 0.000 1.202 123 E HN 0.258 nan 8.360 nan 0.000 0.376 124 V N 0.454 120.398 119.914 0.050 0.000 2.649 124 V HA 0.060 4.180 4.120 0.000 0.000 0.292 124 V C 1.247 177.364 176.094 0.040 0.000 1.055 124 V CA 0.366 62.665 62.300 -0.002 0.000 1.023 124 V CB 1.487 33.150 31.823 -0.267 0.000 0.992 124 V HN 0.366 nan 8.190 nan 0.000 0.480 125 H N 3.143 122.195 119.070 -0.030 0.000 2.460 125 H HA 0.378 4.934 4.556 0.000 0.000 0.297 125 H C 0.019 175.284 175.328 -0.105 0.000 1.023 125 H CA 0.739 56.735 56.048 -0.086 0.000 1.321 125 H CB 0.697 30.403 29.762 -0.093 0.000 1.455 125 H HN 0.350 nan 8.280 nan 0.000 0.539 126 V N 2.044 121.878 119.914 -0.134 0.000 2.638 126 V HA 0.308 4.429 4.120 0.000 0.000 0.306 126 V C -0.713 175.276 176.094 -0.174 0.000 1.052 126 V CA -0.657 61.514 62.300 -0.215 0.000 0.885 126 V CB 1.880 33.611 31.823 -0.153 0.000 0.999 126 V HN 0.226 nan 8.190 nan 0.000 0.424 127 M N 4.504 124.002 119.600 -0.170 0.000 2.268 127 M HA 0.638 5.118 4.480 0.000 0.000 0.344 127 M C -1.066 175.337 176.300 0.172 0.000 1.106 127 M CA -0.736 54.564 55.300 -0.000 0.000 1.010 127 M CB 2.030 34.661 32.600 0.052 0.000 1.649 127 M HN 0.358 nan 8.290 nan 0.000 0.443 128 V N 1.993 122.007 119.914 0.167 0.000 2.495 128 V HA 0.733 4.853 4.120 0.000 0.000 0.298 128 V C 0.243 176.411 176.094 0.124 0.000 1.031 128 V CA -0.696 61.661 62.300 0.095 0.000 0.871 128 V CB 1.842 33.407 31.823 -0.430 0.000 0.988 128 V HN 1.004 nan 8.190 nan 0.000 0.432 129 G N 2.016 110.893 108.800 0.128 0.000 2.416 129 G HA2 0.479 4.439 3.960 0.000 0.000 0.324 129 G HA3 0.479 4.439 3.960 0.000 0.000 0.324 129 G C -0.782 173.999 174.900 -0.199 0.000 1.194 129 G CA -0.400 44.516 45.100 -0.306 0.000 0.922 129 G HN 0.816 nan 8.290 nan 0.000 0.467 130 C N 4.441 123.574 119.300 -0.277 0.000 2.255 130 C HA 0.768 5.228 4.460 0.000 0.000 0.326 130 C C -0.026 174.749 174.990 -0.360 0.000 1.258 130 C CA -0.702 58.059 59.018 -0.428 0.000 1.676 130 C CB -1.739 25.763 27.740 -0.397 0.000 2.314 130 C HN 0.516 nan 8.230 nan 0.000 0.509 131 I N 4.899 125.276 120.570 -0.322 0.000 2.608 131 I HA 0.303 4.473 4.170 0.000 0.000 0.295 131 I C -0.353 175.703 176.117 -0.103 0.000 1.049 131 I CA -0.488 60.691 61.300 -0.202 0.000 1.063 131 I CB 1.577 39.432 38.000 -0.242 0.000 1.248 131 I HN 0.545 nan 8.210 nan 0.000 0.424 132 D N 4.182 124.573 120.400 -0.016 0.000 2.531 132 D HA 0.015 4.655 4.640 0.000 0.000 0.239 132 D C 0.999 177.308 176.300 0.015 0.000 1.144 132 D CA 0.334 54.358 54.000 0.041 0.000 0.869 132 D CB 1.562 42.399 40.800 0.061 0.000 1.160 132 D HN 0.686 nan 8.370 nan 0.000 0.484 133 A N 3.203 126.046 122.820 0.038 0.000 2.125 133 A HA -0.139 4.181 4.320 0.000 0.000 0.219 133 A C 1.950 179.547 177.584 0.022 0.000 1.156 133 A CA 1.872 53.935 52.037 0.043 0.000 0.671 133 A CB -0.571 18.467 19.000 0.064 0.000 0.794 133 A HN 0.709 nan 8.150 nan 0.000 0.459 134 T N -2.910 111.656 114.554 0.020 0.000 3.100 134 T HA 0.028 4.379 4.350 0.000 0.000 0.253 134 T C 0.724 175.416 174.700 -0.013 0.000 1.118 134 T CA 0.360 62.464 62.100 0.006 0.000 1.058 134 T CB -0.443 68.434 68.868 0.014 0.000 0.953 134 T HN 0.257 nan 8.240 nan 0.000 0.515 135 N N 2.056 120.743 118.700 -0.022 0.000 2.671 135 N HA 0.128 4.868 4.740 0.000 0.000 0.274 135 N C 1.099 176.572 175.510 -0.063 0.000 1.188 135 N CA -0.182 52.844 53.050 -0.040 0.000 1.065 135 N CB 0.186 38.645 38.487 -0.046 0.000 1.415 135 N HN 0.111 nan 8.380 nan 0.000 0.511 136 V N 2.570 122.453 119.914 -0.051 0.000 2.287 136 V HA -0.288 3.832 4.120 0.000 0.000 0.248 136 V C 2.317 178.369 176.094 -0.069 0.000 1.053 136 V CA 2.266 64.531 62.300 -0.057 0.000 1.027 136 V CB -0.903 30.896 31.823 -0.040 0.000 0.646 136 V HN 0.685 nan 8.190 nan 0.000 0.447 137 A N -0.930 121.854 122.820 -0.059 0.000 1.902 137 A HA -0.247 4.073 4.320 0.000 0.000 0.217 137 A C 2.558 180.101 177.584 -0.069 0.000 1.181 137 A CA 2.376 54.378 52.037 -0.058 0.000 0.623 137 A CB -0.756 18.216 19.000 -0.048 0.000 0.818 137 A HN 0.491 nan 8.150 nan 0.000 0.443 138 S N -0.670 114.985 115.700 -0.074 0.000 2.371 138 S HA -0.059 4.411 4.470 0.000 0.000 0.224 138 S C 1.910 176.460 174.600 -0.083 0.000 1.029 138 S CA 1.118 59.286 58.200 -0.054 0.000 0.978 138 S CB -0.508 62.649 63.200 -0.071 0.000 0.833 138 S HN 0.473 nan 8.310 nan 0.000 0.466 139 I N 1.289 121.728 120.570 -0.218 0.000 2.163 139 I HA -0.228 3.942 4.170 0.000 0.000 0.243 139 I C 2.778 178.733 176.117 -0.270 0.000 1.085 139 I CA 1.783 62.829 61.300 -0.422 0.000 1.347 139 I CB -0.436 37.360 38.000 -0.340 0.000 1.044 139 I HN 0.402 nan 8.210 nan 0.000 0.408 140 Q N 1.044 120.757 119.800 -0.144 0.000 2.096 140 Q HA -0.252 4.089 4.340 0.000 0.000 0.204 140 Q C 2.144 178.097 176.000 -0.078 0.000 0.982 140 Q CA 1.832 57.582 55.803 -0.087 0.000 0.850 140 Q CB -0.330 28.370 28.738 -0.064 0.000 0.901 140 Q HN 0.484 nan 8.270 nan 0.000 0.422 141 L N -0.298 120.870 121.223 -0.091 0.000 2.046 141 L HA -0.211 4.129 4.340 0.000 0.000 0.208 141 L C 2.130 178.894 176.870 -0.176 0.000 1.077 141 L CA 1.956 56.718 54.840 -0.130 0.000 0.747 141 L CB -0.540 41.422 42.059 -0.161 0.000 0.896 141 L HN 0.395 nan 8.230 nan 0.000 0.432 142 H N -0.607 118.309 119.070 -0.257 0.000 2.357 142 H HA -0.121 4.435 4.556 0.000 0.000 0.301 142 H C 2.151 177.478 175.328 -0.002 0.000 1.082 142 H CA 1.885 57.755 56.048 -0.298 0.000 1.342 142 H CB 0.066 29.468 29.762 -0.600 0.000 1.389 142 H HN 0.589 nan 8.280 nan 0.000 0.511 143 Q N 0.549 120.387 119.800 0.063 0.000 2.124 143 Q HA -0.115 4.225 4.340 0.000 0.000 0.202 143 Q C 2.455 178.507 176.000 0.088 0.000 0.977 143 Q CA 1.057 56.931 55.803 0.119 0.000 0.850 143 Q CB 0.094 28.875 28.738 0.072 0.000 0.901 143 Q HN 0.152 nan 8.270 nan 0.000 0.429 144 K N 0.552 120.969 120.400 0.030 0.000 2.211 144 K HA -0.027 4.293 4.320 0.000 0.000 0.203 144 K C 1.829 178.444 176.600 0.025 0.000 1.050 144 K CA 0.695 56.988 56.287 0.010 0.000 0.945 144 K CB -0.266 32.217 32.500 -0.028 0.000 0.732 144 K HN 0.305 nan 8.250 nan 0.000 0.451 145 L N -0.744 120.517 121.223 0.064 0.000 2.591 145 L HA 0.253 4.593 4.340 0.000 0.000 0.228 145 L C 1.571 178.512 176.870 0.118 0.000 1.133 145 L CA 0.645 55.542 54.840 0.095 0.000 0.880 145 L CB 0.059 42.203 42.059 0.142 0.000 1.033 145 L HN 0.523 nan 8.230 nan 0.000 0.450 146 G N -0.759 108.120 108.800 0.132 0.000 2.176 146 G HA2 -0.276 3.684 3.960 0.000 0.000 0.232 146 G HA3 -0.276 3.684 3.960 0.000 0.000 0.232 146 G C 0.214 175.152 174.900 0.062 0.000 0.986 146 G CA -0.604 44.529 45.100 0.055 0.000 0.643 146 G HN 0.156 nan 8.290 nan 0.000 0.522 147 F N 0.473 120.471 119.950 0.079 0.000 2.553 147 F HA 0.561 5.088 4.527 0.000 0.000 0.356 147 F C 1.204 177.146 175.800 0.236 0.000 1.142 147 F CA 0.187 58.291 58.000 0.172 0.000 1.322 147 F CB 0.546 39.721 39.000 0.292 0.000 1.126 147 F HN -0.017 nan 8.300 nan 0.000 0.599 148 I N 1.982 122.783 120.570 0.385 0.000 2.509 148 I HA 0.145 4.315 4.170 0.000 0.000 0.293 148 I C -0.050 176.170 176.117 0.171 0.000 1.020 148 I CA -0.757 60.708 61.300 0.276 0.000 1.088 148 I CB 1.592 39.653 38.000 0.103 0.000 1.267 148 I HN 0.529 nan 8.210 nan 0.000 0.430 149 H N 4.997 123.999 119.070 -0.113 0.000 3.184 149 H HA 0.047 4.603 4.556 0.000 0.000 0.274 149 H C 0.256 175.400 175.328 -0.307 0.000 0.962 149 H CA 0.236 55.895 56.048 -0.649 0.000 1.441 149 H CB 0.963 30.467 29.762 -0.429 0.000 1.518 149 H HN 0.693 nan 8.280 nan 0.000 0.539 150 S N 3.145 118.527 115.700 -0.530 0.000 2.458 150 S HA 0.218 4.688 4.470 0.000 0.000 0.223 150 S C 0.856 175.179 174.600 -0.461 0.000 1.019 150 S CA 0.385 58.374 58.200 -0.352 0.000 0.937 150 S CB 0.702 63.798 63.200 -0.173 0.000 0.788 150 S HN 1.010 nan 8.310 nan 0.000 0.511 151 G N -0.250 108.107 108.800 -0.738 0.000 2.359 151 G HA2 0.355 4.316 3.960 0.000 0.000 0.293 151 G HA3 0.355 4.316 3.960 0.000 0.000 0.293 151 G C -1.591 173.246 174.900 -0.105 0.000 1.300 151 G CA -0.721 44.071 45.100 -0.513 0.000 0.888 151 G HN 0.009 nan 8.290 nan 0.000 0.541 152 T N 0.728 115.332 114.554 0.084 0.000 2.991 152 T HA 0.517 4.867 4.350 0.000 0.000 0.303 152 T C -0.212 174.589 174.700 0.170 0.000 1.015 152 T CA -0.371 61.850 62.100 0.201 0.000 1.007 152 T CB 1.192 70.194 68.868 0.222 0.000 1.034 152 T HN 0.562 nan 8.240 nan 0.000 0.446 153 I N 3.887 124.591 120.570 0.223 0.000 2.281 153 I HA 0.182 4.352 4.170 0.000 0.000 0.293 153 I C 0.699 176.886 176.117 0.117 0.000 1.085 153 I CA -0.563 60.837 61.300 0.165 0.000 1.257 153 I CB 0.724 38.860 38.000 0.227 0.000 1.430 153 I HN 0.509 nan 8.210 nan 0.000 0.489 154 Q N 6.397 126.242 119.800 0.075 0.000 2.311 154 Q HA 0.062 4.402 4.340 0.000 0.000 0.272 154 Q C 0.157 176.175 176.000 0.029 0.000 1.012 154 Q CA 0.022 55.858 55.803 0.056 0.000 0.891 154 Q CB 0.461 29.216 28.738 0.029 0.000 1.201 154 Q HN 0.492 nan 8.270 nan 0.000 0.391 155 Q N -0.181 119.665 119.800 0.077 0.000 2.480 155 Q HA -0.326 4.015 4.340 0.000 0.000 0.265 155 Q C 0.633 176.698 176.000 0.108 0.000 1.072 155 Q CA 0.479 56.331 55.803 0.082 0.000 1.018 155 Q CB -1.771 26.817 28.738 -0.250 0.000 1.433 155 Q HN 0.857 nan 8.270 nan 0.000 0.513 156 A N 0.098 123.011 122.820 0.156 0.000 1.969 156 A HA 0.179 4.499 4.320 0.000 0.000 0.218 156 A C 1.126 178.891 177.584 0.302 0.000 1.169 156 A CA 1.486 53.627 52.037 0.173 0.000 0.635 156 A CB 0.014 19.104 19.000 0.150 0.000 0.810 156 A HN 0.499 nan 8.150 nan 0.000 0.445 157 G N -2.544 106.508 108.800 0.421 0.000 2.489 157 G HA2 0.510 4.470 3.960 0.000 0.000 0.327 157 G HA3 0.510 4.470 3.960 0.000 0.000 0.327 157 G C -1.235 174.003 174.900 0.562 0.000 1.189 157 G CA -0.575 44.847 45.100 0.538 0.000 0.962 157 G HN 0.249 nan 8.290 nan 0.000 0.486 158 F N 0.821 120.901 119.950 0.218 0.000 2.553 158 F HA 0.695 5.222 4.527 0.000 0.000 0.335 158 F C -0.308 175.431 175.800 -0.101 0.000 1.148 158 F CA -0.873 57.146 58.000 0.031 0.000 0.963 158 F CB 1.685 40.653 39.000 -0.053 0.000 1.217 158 F HN 0.383 nan 8.300 nan 0.000 0.441 159 K N 4.975 124.918 120.400 -0.762 0.000 2.527 159 K HA 0.472 4.792 4.320 0.000 0.000 0.260 159 K C -0.811 175.340 176.600 -0.748 0.000 0.937 159 K CA -0.709 55.083 56.287 -0.824 0.000 0.826 159 K CB 1.543 33.458 32.500 -0.974 0.000 1.359 159 K HN 0.472 nan 8.250 nan 0.000 0.434 160 F N 1.226 120.962 119.950 -0.358 0.000 3.091 160 F HA -0.210 4.317 4.527 0.000 0.000 0.288 160 F C 0.965 176.540 175.800 -0.374 0.000 0.907 160 F CA 1.352 59.186 58.000 -0.277 0.000 1.028 160 F CB -2.150 36.724 39.000 -0.209 0.000 1.022 160 F HN 0.975 nan 8.300 nan 0.000 0.665 161 G N 0.029 108.509 108.800 -0.533 0.000 2.168 161 G HA2 -0.327 3.633 3.960 0.000 0.000 0.257 161 G HA3 -0.327 3.633 3.960 0.000 0.000 0.257 161 G C 0.312 174.882 174.900 -0.550 0.000 0.997 161 G CA 0.488 45.291 45.100 -0.494 0.000 0.708 161 G HN 0.989 nan 8.290 nan 0.000 0.520 162 R N -1.779 118.252 120.500 -0.782 0.000 2.808 162 R HA 0.608 4.948 4.340 0.000 0.000 0.272 162 R C -0.415 175.694 176.300 -0.318 0.000 0.995 162 R CA -1.507 54.356 56.100 -0.395 0.000 0.917 162 R CB 1.006 31.234 30.300 -0.119 0.000 1.217 162 R HN 0.131 nan 8.270 nan 0.000 0.471 163 W N 2.120 123.527 121.300 0.178 0.000 2.181 163 W HA 0.340 5.000 4.660 0.000 0.000 0.335 163 W C -0.180 176.399 176.519 0.099 0.000 1.310 163 W CA -0.548 56.917 57.345 0.200 0.000 1.226 163 W CB 0.527 30.101 29.460 0.189 0.000 1.155 163 W HN 0.214 nan 8.180 nan 0.000 0.565 164 L N 3.101 124.556 121.223 0.387 0.000 2.370 164 L HA 0.395 4.735 4.340 0.000 0.000 0.266 164 L C -0.657 176.357 176.870 0.241 0.000 1.002 164 L CA -1.304 53.681 54.840 0.242 0.000 0.818 164 L CB 1.499 43.655 42.059 0.162 0.000 1.325 164 L HN 0.224 nan 8.230 nan 0.000 0.418 165 D N 2.029 122.532 120.400 0.171 0.000 2.249 165 D HA 0.433 5.073 4.640 0.000 0.000 0.246 165 D C -0.150 176.208 176.300 0.096 0.000 1.114 165 D CA -0.083 53.996 54.000 0.132 0.000 0.854 165 D CB 2.038 42.902 40.800 0.106 0.000 1.132 165 D HN 0.554 nan 8.370 nan 0.000 0.461 166 A N 1.748 124.599 122.820 0.052 0.000 2.294 166 A HA 0.610 4.930 4.320 0.000 0.000 0.316 166 A C 0.143 177.604 177.584 -0.206 0.000 1.359 166 A CA -0.648 51.308 52.037 -0.136 0.000 0.956 166 A CB 0.280 19.155 19.000 -0.209 0.000 1.155 166 A HN 0.558 nan 8.150 nan 0.000 0.544 167 A N 2.496 125.207 122.820 -0.181 0.000 2.309 167 A HA 0.754 5.074 4.320 0.000 0.000 0.298 167 A C -0.756 176.674 177.584 -0.257 0.000 1.165 167 A CA -0.245 51.780 52.037 -0.020 0.000 0.821 167 A CB 0.075 19.197 19.000 0.203 0.000 1.102 167 A HN 0.657 nan 8.150 nan 0.000 0.500 168 F N 0.979 120.931 119.950 0.003 0.000 2.458 168 F HA 0.539 5.066 4.527 0.000 0.000 0.336 168 F C -0.594 175.104 175.800 -0.169 0.000 1.114 168 F CA -0.056 57.923 58.000 -0.035 0.000 0.987 168 F CB 1.596 40.562 39.000 -0.057 0.000 1.130 168 F HN 0.492 nan 8.300 nan 0.000 0.458 169 Y N 1.757 122.149 120.300 0.153 0.000 2.409 169 Y HA 0.464 5.014 4.550 0.000 0.000 0.343 169 Y C -0.352 175.776 175.900 0.381 0.000 0.973 169 Y CA -0.886 57.345 58.100 0.219 0.000 1.064 169 Y CB 2.070 40.583 38.460 0.087 0.000 1.207 169 Y HN 0.550 nan 8.280 nan 0.000 0.452 170 Q N 2.826 122.889 119.800 0.438 0.000 2.397 170 Q HA 0.749 5.089 4.340 0.000 0.000 0.275 170 Q C -2.267 173.687 176.000 -0.076 0.000 1.090 170 Q CA -1.290 54.643 55.803 0.217 0.000 0.809 170 Q CB 2.827 31.559 28.738 -0.011 0.000 1.362 170 Q HN 0.641 nan 8.270 nan 0.000 0.431 171 L N 1.614 122.565 121.223 -0.453 0.000 2.376 171 L HA 0.543 4.884 4.340 0.000 0.000 0.275 171 L C -1.354 175.249 176.870 -0.445 0.000 0.987 171 L CA 0.104 54.528 54.840 -0.693 0.000 0.828 171 L CB 2.394 43.587 42.059 -1.443 0.000 1.249 171 L HN 0.819 nan 8.230 nan 0.000 0.409 172 T N 6.189 120.523 114.554 -0.366 0.000 2.767 172 T HA 0.598 4.948 4.350 0.000 0.000 0.284 172 T C 0.008 174.495 174.700 -0.355 0.000 0.973 172 T CA -0.315 61.535 62.100 -0.417 0.000 0.996 172 T CB 0.629 69.268 68.868 -0.381 0.000 0.927 172 T HN 0.455 nan 8.240 nan 0.000 0.456 173 L N 2.067 123.069 121.223 -0.369 0.000 2.358 173 L HA 0.461 4.801 4.340 0.000 0.000 0.268 173 L C 0.989 177.792 176.870 -0.111 0.000 1.032 173 L CA -1.053 53.664 54.840 -0.206 0.000 0.805 173 L CB 0.775 42.740 42.059 -0.156 0.000 1.253 173 L HN 0.480 nan 8.230 nan 0.000 0.452 174 D N -0.253 120.109 120.400 -0.063 0.000 2.310 174 D HA -0.052 4.588 4.640 0.000 0.000 0.212 174 D C 0.901 177.193 176.300 -0.014 0.000 0.965 174 D CA 0.758 54.740 54.000 -0.029 0.000 0.879 174 D CB -0.032 40.742 40.800 -0.045 0.000 0.921 174 D HN 0.700 nan 8.370 nan 0.000 0.510 175 T N -0.845 113.707 114.554 -0.005 0.000 2.874 175 T HA 0.430 4.780 4.350 0.000 0.000 0.281 175 T C -2.583 172.124 174.700 0.010 0.000 0.994 175 T CA -1.770 60.315 62.100 -0.025 0.000 1.015 175 T CB 2.079 70.938 68.868 -0.016 0.000 1.028 175 T HN -0.169 nan 8.240 nan 0.000 0.523 176 P HA 0.279 nan 4.420 nan 0.000 0.281 176 P C 0.806 177.954 177.300 -0.254 0.000 1.249 176 P CA -0.734 62.254 63.100 -0.187 0.000 0.810 176 P CB 1.263 32.816 31.700 -0.245 0.000 1.008 177 L N 1.046 122.104 121.223 -0.275 0.000 2.093 177 L HA -0.065 4.275 4.340 0.000 0.000 0.208 177 L C 0.880 177.380 176.870 -0.617 0.000 1.085 177 L CA 1.323 55.879 54.840 -0.474 0.000 0.755 177 L CB -0.446 41.245 42.059 -0.614 0.000 0.904 177 L HN 0.472 nan 8.230 nan 0.000 0.435 178 H N 0.206 119.222 119.070 -0.090 0.000 2.541 178 H HA 0.309 4.865 4.556 0.000 0.000 0.246 178 H C -2.131 173.138 175.328 -0.097 0.000 1.341 178 H CA -2.123 53.877 56.048 -0.081 0.000 1.469 178 H CB -0.020 29.721 29.762 -0.035 0.000 1.472 178 H HN 0.118 nan 8.280 nan 0.000 0.503 179 P HA 0.048 nan 4.420 nan 0.000 0.271 179 P C -0.216 177.100 177.300 0.027 0.000 1.216 179 P CA 0.032 63.005 63.100 -0.212 0.000 0.776 179 P CB 1.279 32.707 31.700 -0.455 0.000 0.881 180 Q N 0.165 120.078 119.800 0.189 0.000 2.359 180 Q HA 0.376 4.716 4.340 0.000 0.000 0.274 180 Q C -0.782 175.308 176.000 0.150 0.000 1.074 180 Q CA -1.038 54.847 55.803 0.136 0.000 0.810 180 Q CB 0.749 29.547 28.738 0.100 0.000 1.342 180 Q HN 0.422 nan 8.270 nan 0.000 0.427 181 D N 1.430 121.880 120.400 0.084 0.000 2.406 181 D HA 0.159 4.799 4.640 0.000 0.000 0.234 181 D C -0.000 176.325 176.300 0.042 0.000 1.196 181 D CA 0.622 54.655 54.000 0.055 0.000 0.881 181 D CB 0.436 41.253 40.800 0.029 0.000 1.205 181 D HN 0.555 nan 8.370 nan 0.000 0.453 182 D N 0.000 120.413 120.400 0.021 0.000 6.856 182 D HA 0.000 4.640 4.640 0.000 0.000 0.175 182 D CA 0.000 54.007 54.000 0.011 0.000 0.868 182 D CB 0.000 40.802 40.800 0.003 0.000 0.688 182 D HN 0.000 nan 8.370 nan 0.000 0.683