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 3ln8_1_A DATA FIRST_RESID 3 DATA SEQUENCE MHVKERYKNF LNQHVGPDMS VQRcNSEIGP NNRKITLSGT DNGcKPVNTF DATA SEQUENCE ILANKRLIKT VcGRAGSPQG NMVRSNQPFP VVKcVLNNGE RHPYcEYRGT DATA SEQUENCE RSTRYIVLKc EEGWPVHYHE DEVNVG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.194 176.300 -0.177 0.000 1.140 3 M CA 0.000 55.262 55.300 -0.064 0.000 0.988 3 M CB 0.000 32.581 32.600 -0.032 0.000 1.302 4 H N 3.046 122.117 119.070 0.002 0.000 2.632 4 H HA 0.363 4.919 4.556 0.000 0.000 0.258 4 H C 0.775 176.095 175.328 -0.014 0.000 1.278 4 H CA -0.304 55.737 56.048 -0.011 0.000 1.352 4 H CB 0.997 30.754 29.762 -0.008 0.000 1.418 4 H HN 0.416 nan 8.280 nan 0.000 0.513 5 V N 2.097 122.027 119.914 0.027 0.000 2.332 5 V HA -0.266 3.854 4.120 0.000 0.000 0.248 5 V C 2.422 178.484 176.094 -0.052 0.000 1.055 5 V CA 1.739 64.039 62.300 0.000 0.000 1.038 5 V CB -0.143 31.654 31.823 -0.042 0.000 0.651 5 V HN 0.655 nan 8.190 nan 0.000 0.450 6 K N -0.388 119.932 120.400 -0.132 0.000 2.148 6 K HA -0.164 4.157 4.320 0.000 0.000 0.204 6 K C 2.170 178.769 176.600 -0.002 0.000 1.050 6 K CA 1.373 57.555 56.287 -0.176 0.000 0.942 6 K CB -0.037 32.334 32.500 -0.215 0.000 0.724 6 K HN 0.589 nan 8.250 nan 0.000 0.446 7 E N -0.095 120.128 120.200 0.038 0.000 2.106 7 E HA -0.147 4.203 4.350 0.000 0.000 0.192 7 E C 2.059 178.700 176.600 0.068 0.000 0.984 7 E CA 0.865 57.286 56.400 0.035 0.000 0.806 7 E CB 0.095 29.802 29.700 0.012 0.000 0.750 7 E HN 0.198 nan 8.360 nan 0.000 0.458 8 R N -0.228 120.337 120.500 0.108 0.000 2.090 8 R HA -0.128 4.212 4.340 0.000 0.000 0.228 8 R C 2.262 178.690 176.300 0.214 0.000 1.110 8 R CA 1.058 57.247 56.100 0.150 0.000 0.973 8 R CB -0.268 30.126 30.300 0.156 0.000 0.869 8 R HN 0.235 nan 8.270 nan 0.000 0.440 9 Y N 1.988 122.332 120.300 0.073 0.000 2.200 9 Y HA -0.160 4.390 4.550 0.000 0.000 0.290 9 Y C 1.664 177.673 175.900 0.181 0.000 1.137 9 Y CA 1.395 59.574 58.100 0.132 0.000 1.163 9 Y CB 0.020 38.485 38.460 0.009 0.000 0.988 9 Y HN -0.173 nan 8.280 nan 0.000 0.518 10 K N -0.184 120.189 120.400 -0.045 0.000 2.148 10 K HA -0.187 4.133 4.320 0.000 0.000 0.204 10 K C 1.931 178.483 176.600 -0.079 0.000 1.050 10 K CA 1.364 57.569 56.287 -0.137 0.000 0.942 10 K CB -0.262 32.208 32.500 -0.050 0.000 0.724 10 K HN 0.277 nan 8.250 nan 0.000 0.446 11 N N 0.648 119.351 118.700 0.005 0.000 2.244 11 N HA -0.158 4.582 4.740 0.000 0.000 0.183 11 N C 1.470 176.992 175.510 0.020 0.000 1.016 11 N CA 0.812 53.866 53.050 0.007 0.000 0.866 11 N CB -0.110 38.405 38.487 0.046 0.000 0.980 11 N HN 0.130 nan 8.380 nan 0.000 0.430 12 F N 0.707 120.640 119.950 -0.030 0.000 2.186 12 F HA 0.044 4.571 4.527 0.000 0.000 0.299 12 F C 1.706 177.479 175.800 -0.045 0.000 1.090 12 F CA 0.979 59.009 58.000 0.050 0.000 1.307 12 F CB -0.118 38.962 39.000 0.134 0.000 1.019 12 F HN 0.030 nan 8.300 nan 0.000 0.489 13 L N 0.336 121.513 121.223 -0.076 0.000 2.046 13 L HA -0.264 4.076 4.340 0.000 0.000 0.208 13 L C 2.508 179.268 176.870 -0.183 0.000 1.077 13 L CA 1.791 56.535 54.840 -0.161 0.000 0.747 13 L CB -1.031 40.910 42.059 -0.196 0.000 0.896 13 L HN 0.333 nan 8.230 nan 0.000 0.432 14 N N -0.046 118.557 118.700 -0.161 0.000 2.166 14 N HA -0.220 4.520 4.740 0.000 0.000 0.186 14 N C 1.806 177.190 175.510 -0.210 0.000 1.019 14 N CA 1.348 54.315 53.050 -0.138 0.000 0.856 14 N CB 0.137 38.556 38.487 -0.113 0.000 0.993 14 N HN 0.498 nan 8.380 nan 0.000 0.426 15 Q N -1.481 118.077 119.800 -0.403 0.000 2.302 15 Q HA -0.001 4.340 4.340 0.000 0.000 0.202 15 Q C 0.542 175.858 176.000 -1.140 0.000 0.936 15 Q CA 0.716 56.062 55.803 -0.762 0.000 0.886 15 Q CB 0.380 28.517 28.738 -1.001 0.000 0.986 15 Q HN 0.528 nan 8.270 nan 0.000 0.487 16 H N -1.527 117.163 119.070 -0.633 0.000 3.398 16 H HA 0.270 4.826 4.556 0.000 0.000 0.260 16 H C -0.625 174.432 175.328 -0.452 0.000 1.189 16 H CA 0.078 55.664 56.048 -0.769 0.000 1.145 16 H CB 1.217 30.304 29.762 -1.125 0.000 1.599 16 H HN -0.120 nan 8.280 nan 0.000 0.615 17 V N 1.159 120.983 119.914 -0.150 0.000 2.350 17 V HA 0.621 4.742 4.120 0.000 0.000 0.285 17 V C 0.395 176.537 176.094 0.080 0.000 1.014 17 V CA -0.604 61.696 62.300 -0.001 0.000 0.831 17 V CB 1.568 33.401 31.823 0.015 0.000 1.000 17 V HN 0.444 nan 8.190 nan 0.000 0.433 18 G N 5.778 114.641 108.800 0.106 0.000 3.598 18 G HA2 0.441 4.402 3.960 0.000 0.000 0.320 18 G HA3 0.441 4.402 3.960 0.000 0.000 0.320 18 G C -2.133 172.773 174.900 0.009 0.000 1.560 18 G CA -0.992 44.117 45.100 0.017 0.000 0.904 18 G HN 0.560 nan 8.290 nan 0.000 0.489 19 P HA -0.106 nan 4.420 nan 0.000 0.218 19 P C 0.658 177.960 177.300 0.002 0.000 1.146 19 P CA 1.273 64.392 63.100 0.031 0.000 0.813 19 P CB 0.554 32.276 31.700 0.037 0.000 0.778 20 D N -2.589 117.792 120.400 -0.033 0.000 2.623 20 D HA 0.104 4.744 4.640 0.000 0.000 0.252 20 D C 0.228 176.478 176.300 -0.083 0.000 1.294 20 D CA -0.185 53.788 54.000 -0.045 0.000 0.824 20 D CB -0.342 40.432 40.800 -0.044 0.000 1.070 20 D HN -0.198 nan 8.370 nan 0.000 0.487 21 M N 0.725 120.259 119.600 -0.109 0.000 2.198 21 M HA 0.252 4.732 4.480 0.000 0.000 0.315 21 M C 0.467 176.698 176.300 -0.115 0.000 1.134 21 M CA 0.121 55.310 55.300 -0.184 0.000 1.171 21 M CB 1.109 33.526 32.600 -0.305 0.000 1.413 21 M HN 0.229 nan 8.290 nan 0.000 0.467 22 S N -0.170 115.450 115.700 -0.133 0.000 2.607 22 S HA 0.470 4.940 4.470 0.000 0.000 0.273 22 S C 0.581 175.141 174.600 -0.066 0.000 1.148 22 S CA -0.410 57.747 58.200 -0.072 0.000 0.833 22 S CB 0.981 64.146 63.200 -0.057 0.000 1.130 22 S HN 0.588 nan 8.310 nan 0.000 0.470 23 V N -0.356 119.543 119.914 -0.024 0.000 2.490 23 V HA -0.198 3.922 4.120 0.000 0.000 0.250 23 V C 2.456 178.545 176.094 -0.008 0.000 1.061 23 V CA 2.030 64.329 62.300 -0.002 0.000 1.064 23 V CB -1.640 30.194 31.823 0.018 0.000 0.670 23 V HN 1.005 nan 8.190 nan 0.000 0.461 24 Q N 0.844 120.633 119.800 -0.018 0.000 2.364 24 Q HA -0.149 4.191 4.340 0.000 0.000 0.207 24 Q C 2.067 178.048 176.000 -0.032 0.000 0.970 24 Q CA 1.540 57.335 55.803 -0.015 0.000 0.888 24 Q CB -0.369 28.360 28.738 -0.016 0.000 0.951 24 Q HN 0.639 nan 8.270 nan 0.000 0.469 25 R N -0.425 120.031 120.500 -0.074 0.000 2.317 25 R HA 0.175 4.515 4.340 0.000 0.000 0.208 25 R C 1.983 178.198 176.300 -0.141 0.000 0.914 25 R CA 0.133 56.163 56.100 -0.116 0.000 1.060 25 R CB -0.004 30.190 30.300 -0.177 0.000 1.015 25 R HN 0.288 nan 8.270 nan 0.000 0.498 26 c N 1.213 119.763 118.600 -0.084 0.000 2.376 26 c HA -0.147 4.423 4.570 0.000 0.000 0.275 26 c C 2.200 176.273 174.090 -0.029 0.000 1.200 26 c CA 1.007 57.299 56.329 -0.060 0.000 1.756 26 c CB -0.737 41.789 42.510 0.028 0.000 2.050 26 c HN 0.549 nan 8.230 nan 0.000 0.460 27 N N 0.508 119.245 118.700 0.061 0.000 2.080 27 N HA -0.105 4.635 4.740 0.000 0.000 0.189 27 N C 1.980 177.526 175.510 0.061 0.000 1.036 27 N CA 1.718 54.847 53.050 0.131 0.000 0.846 27 N CB -0.868 37.709 38.487 0.149 0.000 1.015 27 N HN 0.543 nan 8.380 nan 0.000 0.423 28 S N 0.537 116.241 115.700 0.008 0.000 2.382 28 S HA -0.120 4.350 4.470 0.000 0.000 0.228 28 S C 1.776 176.341 174.600 -0.057 0.000 1.027 28 S CA 1.111 59.298 58.200 -0.021 0.000 0.991 28 S CB -0.075 63.103 63.200 -0.037 0.000 0.823 28 S HN 0.134 nan 8.310 nan 0.000 0.469 29 E N 1.058 121.191 120.200 -0.111 0.000 2.107 29 E HA 0.112 4.462 4.350 0.000 0.000 0.191 29 E C 1.788 178.356 176.600 -0.053 0.000 0.982 29 E CA 0.986 57.292 56.400 -0.157 0.000 0.809 29 E CB -0.374 29.094 29.700 -0.386 0.000 0.756 29 E HN 0.670 nan 8.360 nan 0.000 0.459 30 I N -0.001 120.567 120.570 -0.002 0.000 2.546 30 I HA -0.030 4.140 4.170 0.000 0.000 0.255 30 I C 1.473 177.633 176.117 0.072 0.000 1.163 30 I CA 0.454 61.783 61.300 0.048 0.000 1.457 30 I CB -0.400 37.558 38.000 -0.069 0.000 1.092 30 I HN 0.036 nan 8.210 nan 0.000 0.434 31 G N 1.227 110.058 108.800 0.051 0.000 2.651 31 G HA2 0.081 4.041 3.960 0.000 0.000 0.260 31 G HA3 0.081 4.041 3.960 0.000 0.000 0.260 31 G C -1.700 173.089 174.900 -0.185 0.000 1.216 31 G CA -0.618 44.486 45.100 0.005 0.000 0.913 31 G HN 0.046 nan 8.290 nan 0.000 0.535 32 P HA -0.053 nan 4.420 nan 0.000 0.230 32 P C 0.901 178.105 177.300 -0.160 0.000 1.158 32 P CA 0.653 63.587 63.100 -0.278 0.000 0.769 32 P CB 0.229 31.755 31.700 -0.291 0.000 0.807 33 N N -0.469 118.162 118.700 -0.115 0.000 2.467 33 N HA 0.006 4.746 4.740 0.000 0.000 0.184 33 N C 0.814 176.275 175.510 -0.081 0.000 1.106 33 N CA 0.468 53.467 53.050 -0.085 0.000 0.892 33 N CB -0.062 38.387 38.487 -0.063 0.000 0.969 33 N HN 0.327 nan 8.380 nan 0.000 0.454 34 N N -0.159 118.486 118.700 -0.092 0.000 2.719 34 N HA 0.238 4.978 4.740 0.000 0.000 0.133 34 N C 0.909 176.367 175.510 -0.087 0.000 1.637 34 N CA -0.438 52.562 53.050 -0.084 0.000 1.184 34 N CB 0.515 38.950 38.487 -0.086 0.000 0.995 34 N HN -0.178 nan 8.380 nan 0.000 0.423 35 R N 1.105 121.559 120.500 -0.077 0.000 2.236 35 R HA 0.174 4.514 4.340 0.000 0.000 0.208 35 R C -0.164 176.080 176.300 -0.093 0.000 1.036 35 R CA 0.341 56.401 56.100 -0.067 0.000 1.001 35 R CB -0.026 30.262 30.300 -0.020 0.000 0.896 35 R HN 0.283 nan 8.270 nan 0.000 0.464 36 K N 1.197 121.513 120.400 -0.139 0.000 3.148 36 K HA -0.175 4.145 4.320 0.000 0.000 0.267 36 K C -0.960 175.571 176.600 -0.114 0.000 0.996 36 K CA 0.099 56.233 56.287 -0.256 0.000 0.737 36 K CB -1.207 31.159 32.500 -0.224 0.000 1.308 36 K HN 0.240 nan 8.250 nan 0.000 0.470 37 I N 1.397 121.962 120.570 -0.008 0.000 2.496 37 I HA 0.063 4.233 4.170 0.000 0.000 0.285 37 I C 0.584 176.822 176.117 0.202 0.000 1.080 37 I CA 0.261 61.575 61.300 0.025 0.000 1.404 37 I CB 1.340 39.304 38.000 -0.060 0.000 1.403 37 I HN 0.151 nan 8.210 nan 0.000 0.539 38 T N 6.500 121.137 114.554 0.138 0.000 2.900 38 T HA 0.340 4.690 4.350 0.000 0.000 0.295 38 T C -0.523 174.215 174.700 0.063 0.000 1.044 38 T CA -0.642 61.559 62.100 0.170 0.000 0.995 38 T CB 1.847 70.819 68.868 0.173 0.000 1.072 38 T HN 0.269 nan 8.240 nan 0.000 0.473 39 L N 2.598 123.843 121.223 0.037 0.000 2.499 39 L HA 0.309 4.650 4.340 0.000 0.000 0.273 39 L C 0.726 177.616 176.870 0.033 0.000 1.195 39 L CA 0.446 55.303 54.840 0.029 0.000 0.882 39 L CB 0.489 42.555 42.059 0.012 0.000 1.133 39 L HN 0.716 nan 8.230 nan 0.000 0.483 40 S N 3.670 119.394 115.700 0.040 0.000 2.558 40 S HA 0.368 4.838 4.470 0.000 0.000 0.293 40 S C 1.174 175.794 174.600 0.034 0.000 1.292 40 S CA 0.622 58.847 58.200 0.042 0.000 1.063 40 S CB -0.282 62.950 63.200 0.054 0.000 0.831 40 S HN 1.537 nan 8.310 nan 0.000 0.499 41 G N 2.720 111.538 108.800 0.031 0.000 2.159 41 G HA2 -0.222 3.739 3.960 0.000 0.000 0.256 41 G HA3 -0.222 3.739 3.960 0.000 0.000 0.256 41 G C 0.183 175.096 174.900 0.021 0.000 0.977 41 G CA 0.606 45.721 45.100 0.025 0.000 0.652 41 G HN 1.472 nan 8.290 nan 0.000 0.531 42 T N -2.667 111.901 114.554 0.023 0.000 2.906 42 T HA 0.591 4.941 4.350 0.000 0.000 0.295 42 T C 0.438 175.156 174.700 0.030 0.000 1.075 42 T CA 0.429 62.541 62.100 0.022 0.000 1.005 42 T CB 2.106 70.984 68.868 0.015 0.000 1.136 42 T HN 0.231 nan 8.240 nan 0.000 0.498 43 D N 0.002 120.421 120.400 0.030 0.000 2.349 43 D HA 0.058 4.698 4.640 0.000 0.000 0.214 43 D C 0.843 177.187 176.300 0.072 0.000 1.063 43 D CA 0.074 54.098 54.000 0.040 0.000 0.847 43 D CB -0.083 40.733 40.800 0.026 0.000 0.933 43 D HN 0.644 nan 8.370 nan 0.000 0.513 44 N N -0.592 118.149 118.700 0.070 0.000 1.997 44 N HA 0.104 4.844 4.740 0.000 0.000 0.225 44 N C 0.436 175.927 175.510 -0.032 0.000 1.383 44 N CA -0.142 52.969 53.050 0.101 0.000 0.770 44 N CB -0.131 38.398 38.487 0.069 0.000 1.178 44 N HN 0.066 nan 8.380 nan 0.000 0.515 45 G N 0.353 109.126 108.800 -0.046 0.000 2.504 45 G HA2 0.452 4.412 3.960 0.000 0.000 0.288 45 G HA3 0.452 4.412 3.960 0.000 0.000 0.288 45 G C -0.515 174.282 174.900 -0.171 0.000 1.182 45 G CA -0.329 44.712 45.100 -0.098 0.000 0.894 45 G HN 0.292 nan 8.290 nan 0.000 0.521 46 c N 0.937 119.449 118.600 -0.147 0.000 2.325 46 c HA 0.391 4.961 4.570 0.000 0.000 0.347 46 c C 0.854 174.952 174.090 0.013 0.000 1.263 46 c CA -0.862 55.409 56.329 -0.097 0.000 1.806 46 c CB -0.286 42.154 42.510 -0.117 0.000 2.405 46 c HN 0.649 nan 8.230 nan 0.000 0.537 47 K N 4.369 124.824 120.400 0.092 0.000 2.382 47 K HA 0.098 4.418 4.320 0.000 0.000 0.275 47 K C -1.125 175.566 176.600 0.152 0.000 1.009 47 K CA -0.611 55.733 56.287 0.095 0.000 0.970 47 K CB 0.820 33.363 32.500 0.073 0.000 0.934 47 K HN 0.496 nan 8.250 nan 0.000 0.479 48 P HA -0.096 nan 4.420 nan 0.000 0.221 48 P C 0.020 177.402 177.300 0.136 0.000 1.150 48 P CA 0.878 64.022 63.100 0.073 0.000 0.800 48 P CB 0.393 32.115 31.700 0.036 0.000 0.787 49 V N -0.710 119.282 119.914 0.131 0.000 2.924 49 V HA 0.585 4.705 4.120 0.000 0.000 0.300 49 V C -2.121 173.973 176.094 -0.001 0.000 1.227 49 V CA -0.766 61.593 62.300 0.099 0.000 0.954 49 V CB 2.191 34.044 31.823 0.051 0.000 1.055 49 V HN -0.041 nan 8.190 nan 0.000 0.429 50 N N 2.642 121.277 118.700 -0.108 0.000 2.478 50 N HA 0.635 5.375 4.740 0.000 0.000 0.291 50 N C -1.161 174.095 175.510 -0.423 0.000 1.090 50 N CA -0.228 52.642 53.050 -0.301 0.000 0.911 50 N CB 2.399 40.605 38.487 -0.469 0.000 1.546 50 N HN 0.702 nan 8.380 nan 0.000 0.500 51 T N 2.970 117.237 114.554 -0.480 0.000 2.829 51 T HA 0.458 4.808 4.350 0.000 0.000 0.282 51 T C -0.839 173.459 174.700 -0.669 0.000 0.990 51 T CA -0.041 61.745 62.100 -0.523 0.000 1.028 51 T CB 0.223 68.685 68.868 -0.677 0.000 0.951 51 T HN 0.240 nan 8.240 nan 0.000 0.460 52 F N 2.267 122.072 119.950 -0.243 0.000 2.427 52 F HA 0.518 5.045 4.527 0.000 0.000 0.346 52 F C 0.443 176.153 175.800 -0.149 0.000 1.120 52 F CA -1.095 56.782 58.000 -0.204 0.000 1.033 52 F CB 0.792 39.696 39.000 -0.159 0.000 1.126 52 F HN 0.354 nan 8.300 nan 0.000 0.462 53 I N 4.521 125.111 120.570 0.034 0.000 2.371 53 I HA 0.094 4.264 4.170 0.000 0.000 0.290 53 I C -0.385 175.819 176.117 0.146 0.000 1.028 53 I CA -0.516 60.842 61.300 0.097 0.000 1.345 53 I CB 0.843 38.895 38.000 0.086 0.000 1.407 53 I HN 0.336 nan 8.210 nan 0.000 0.501 54 L N 7.514 128.833 121.223 0.159 0.000 2.648 54 L HA 0.498 4.838 4.340 0.000 0.000 0.238 54 L C 0.344 177.305 176.870 0.150 0.000 1.316 54 L CA 0.254 55.165 54.840 0.117 0.000 1.241 54 L CB -0.914 41.191 42.059 0.077 0.000 1.499 54 L HN 0.707 nan 8.230 nan 0.000 0.411 55 A N 0.382 123.313 122.820 0.186 0.000 2.609 55 A HA 0.460 4.780 4.320 0.000 0.000 0.291 55 A C -0.565 177.130 177.584 0.185 0.000 1.096 55 A CA -0.771 51.394 52.037 0.213 0.000 0.684 55 A CB 1.161 20.412 19.000 0.420 0.000 1.282 55 A HN 0.225 nan 8.150 nan 0.000 0.412 56 N N 0.293 119.095 118.700 0.169 0.000 2.508 56 N HA 0.007 4.748 4.740 0.000 0.000 0.264 56 N C 1.158 176.787 175.510 0.198 0.000 1.216 56 N CA 0.475 53.617 53.050 0.153 0.000 0.943 56 N CB 0.962 39.523 38.487 0.123 0.000 1.113 56 N HN 0.756 nan 8.380 nan 0.000 0.447 57 K N 3.526 124.044 120.400 0.198 0.000 2.103 57 K HA -0.158 4.162 4.320 0.000 0.000 0.207 57 K C 1.464 178.222 176.600 0.262 0.000 1.048 57 K CA 1.093 57.540 56.287 0.267 0.000 0.930 57 K CB -0.044 32.634 32.500 0.297 0.000 0.716 57 K HN 0.517 nan 8.250 nan 0.000 0.444 58 R N 0.430 121.049 120.500 0.198 0.000 2.092 58 R HA -0.041 4.299 4.340 0.000 0.000 0.231 58 R C 2.409 178.785 176.300 0.127 0.000 1.119 58 R CA 1.020 57.205 56.100 0.140 0.000 0.970 58 R CB -0.435 29.927 30.300 0.103 0.000 0.864 58 R HN 0.165 nan 8.270 nan 0.000 0.440 59 L N 1.176 122.500 121.223 0.168 0.000 2.056 59 L HA -0.102 4.238 4.340 0.000 0.000 0.207 59 L C 1.967 179.012 176.870 0.292 0.000 1.078 59 L CA 1.622 56.590 54.840 0.213 0.000 0.749 59 L CB -0.190 42.011 42.059 0.237 0.000 0.901 59 L HN 0.089 nan 8.230 nan 0.000 0.433 60 I N -0.525 120.211 120.570 0.276 0.000 2.315 60 I HA -0.296 3.874 4.170 0.000 0.000 0.248 60 I C 2.506 178.668 176.117 0.074 0.000 1.117 60 I CA 1.320 62.703 61.300 0.138 0.000 1.404 60 I CB -0.461 37.649 38.000 0.182 0.000 1.071 60 I HN 0.309 nan 8.210 nan 0.000 0.419 61 K N 1.040 121.500 120.400 0.099 0.000 2.152 61 K HA -0.230 4.090 4.320 0.000 0.000 0.206 61 K C 2.096 178.653 176.600 -0.072 0.000 1.048 61 K CA 2.046 58.318 56.287 -0.024 0.000 0.933 61 K CB -0.189 32.263 32.500 -0.081 0.000 0.721 61 K HN 0.473 nan 8.250 nan 0.000 0.447 62 T N -1.785 112.769 114.554 -0.000 0.000 2.897 62 T HA -0.087 4.263 4.350 0.000 0.000 0.271 62 T C 1.845 176.550 174.700 0.007 0.000 1.084 62 T CA 1.230 63.329 62.100 -0.002 0.000 1.123 62 T CB -0.432 68.468 68.868 0.054 0.000 0.865 62 T HN 0.016 nan 8.240 nan 0.000 0.496 63 V N 0.739 120.666 119.914 0.021 0.000 2.568 63 V HA -0.151 3.969 4.120 0.000 0.000 0.253 63 V C 2.789 178.857 176.094 -0.044 0.000 1.072 63 V CA 1.331 63.633 62.300 0.003 0.000 1.084 63 V CB -0.873 30.913 31.823 -0.062 0.000 0.676 63 V HN 0.682 nan 8.190 nan 0.000 0.469 64 c N 0.021 118.570 118.600 -0.085 0.000 2.576 64 c HA 0.399 4.970 4.570 0.000 0.000 0.267 64 c C 1.783 175.807 174.090 -0.110 0.000 1.364 64 c CA 0.130 56.394 56.329 -0.109 0.000 1.723 64 c CB -1.612 40.806 42.510 -0.154 0.000 1.778 64 c HN 0.674 nan 8.230 nan 0.000 0.572 65 G N -0.320 108.425 108.800 -0.091 0.000 3.387 65 G HA2 0.212 4.172 3.960 0.000 0.000 0.194 65 G HA3 0.212 4.172 3.960 0.000 0.000 0.194 65 G C 0.932 175.806 174.900 -0.042 0.000 1.417 65 G CA -0.302 44.749 45.100 -0.081 0.000 0.777 65 G HN 0.183 nan 8.290 nan 0.000 0.721 66 R N 0.089 120.570 120.500 -0.031 0.000 2.235 66 R HA 0.149 4.489 4.340 0.000 0.000 0.213 66 R C 1.738 178.044 176.300 0.011 0.000 1.059 66 R CA 1.216 57.309 56.100 -0.012 0.000 0.997 66 R CB -0.209 30.084 30.300 -0.012 0.000 0.884 66 R HN 0.318 nan 8.270 nan 0.000 0.462 67 A N 0.062 122.898 122.820 0.026 0.000 2.415 67 A HA 0.347 4.667 4.320 0.000 0.000 0.248 67 A C 0.289 177.924 177.584 0.085 0.000 1.299 67 A CA 0.192 52.270 52.037 0.068 0.000 0.899 67 A CB 0.351 19.414 19.000 0.105 0.000 0.997 67 A HN 0.392 nan 8.150 nan 0.000 0.506 68 G N -1.215 107.610 108.800 0.042 0.000 2.680 68 G HA2 0.551 4.512 3.960 0.000 0.000 0.290 68 G HA3 0.551 4.512 3.960 0.000 0.000 0.290 68 G C -0.718 174.189 174.900 0.012 0.000 1.355 68 G CA 0.138 45.260 45.100 0.035 0.000 0.903 68 G HN 0.808 nan 8.290 nan 0.000 0.474 69 S N -0.252 115.450 115.700 0.003 0.000 2.564 69 S HA 0.800 5.270 4.470 0.000 0.000 0.274 69 S C -3.232 171.354 174.600 -0.024 0.000 1.124 69 S CA -1.194 56.999 58.200 -0.012 0.000 0.869 69 S CB 2.340 65.532 63.200 -0.013 0.000 1.105 69 S HN 0.307 nan 8.310 nan 0.000 0.472 70 P HA 0.261 nan 4.420 nan 0.000 0.268 70 P C -1.233 176.041 177.300 -0.044 0.000 1.205 70 P CA 0.047 63.125 63.100 -0.037 0.000 0.771 70 P CB 0.269 31.948 31.700 -0.034 0.000 0.858 71 Q N 2.459 122.226 119.800 -0.055 0.000 3.021 71 Q HA 0.434 4.774 4.340 0.000 0.000 0.234 71 Q C 0.410 176.364 176.000 -0.078 0.000 0.930 71 Q CA -0.176 55.587 55.803 -0.067 0.000 0.714 71 Q CB 0.097 28.788 28.738 -0.078 0.000 1.325 71 Q HN 0.721 nan 8.270 nan 0.000 0.473 72 G N 3.338 112.100 108.800 -0.063 0.000 2.556 72 G HA2 -0.411 3.549 3.960 0.000 0.000 0.283 72 G HA3 -0.411 3.549 3.960 0.000 0.000 0.283 72 G C 0.362 175.226 174.900 -0.059 0.000 1.177 72 G CA 0.373 45.435 45.100 -0.062 0.000 0.978 72 G HN 0.812 nan 8.290 nan 0.000 0.554 73 N N 1.002 119.663 118.700 -0.065 0.000 2.449 73 N HA 0.148 4.888 4.740 0.000 0.000 0.191 73 N C 0.942 176.417 175.510 -0.059 0.000 1.161 73 N CA 1.018 54.034 53.050 -0.056 0.000 0.863 73 N CB -0.087 38.367 38.487 -0.055 0.000 0.980 73 N HN 0.701 nan 8.380 nan 0.000 0.458 74 M N -0.578 118.978 119.600 -0.073 0.000 2.861 74 M HA 0.448 4.928 4.480 0.000 0.000 0.294 74 M C -0.922 175.340 176.300 -0.064 0.000 1.185 74 M CA -1.159 54.101 55.300 -0.067 0.000 0.809 74 M CB 2.593 35.138 32.600 -0.092 0.000 1.722 74 M HN -0.208 nan 8.290 nan 0.000 0.496 75 V N 0.938 120.816 119.914 -0.061 0.000 2.709 75 V HA 0.563 4.683 4.120 0.000 0.000 0.308 75 V C -1.303 174.762 176.094 -0.049 0.000 1.062 75 V CA -0.567 61.702 62.300 -0.052 0.000 0.901 75 V CB 2.119 33.913 31.823 -0.050 0.000 1.003 75 V HN 0.794 nan 8.190 nan 0.000 0.425 76 R N 3.952 124.436 120.500 -0.026 0.000 2.460 76 R HA 0.617 4.958 4.340 0.000 0.000 0.303 76 R C 0.128 176.467 176.300 0.065 0.000 0.968 76 R CA -0.147 55.959 56.100 0.010 0.000 0.889 76 R CB 1.552 31.853 30.300 0.002 0.000 1.123 76 R HN 0.907 nan 8.270 nan 0.000 0.455 77 S N 2.945 118.725 115.700 0.133 0.000 2.572 77 S HA 0.053 4.523 4.470 0.000 0.000 0.279 77 S C 0.465 175.249 174.600 0.308 0.000 1.341 77 S CA -0.633 57.701 58.200 0.224 0.000 1.043 77 S CB 1.020 64.409 63.200 0.316 0.000 0.887 77 S HN 0.708 nan 8.310 nan 0.000 0.516 78 N N 1.336 120.186 118.700 0.250 0.000 2.409 78 N HA 0.033 4.773 4.740 0.000 0.000 0.179 78 N C 0.081 175.794 175.510 0.338 0.000 1.032 78 N CA 0.763 53.944 53.050 0.218 0.000 0.898 78 N CB -0.138 38.425 38.487 0.128 0.000 0.971 78 N HN 0.627 nan 8.380 nan 0.000 0.441 79 Q N 0.108 120.100 119.800 0.319 0.000 2.348 79 Q HA 0.463 4.803 4.340 0.000 0.000 0.271 79 Q C -2.463 173.544 176.000 0.011 0.000 1.067 79 Q CA -1.894 54.009 55.803 0.166 0.000 0.839 79 Q CB 2.199 30.931 28.738 -0.011 0.000 1.354 79 Q HN 0.072 nan 8.270 nan 0.000 0.447 80 P HA 0.382 nan 4.420 nan 0.000 0.279 80 P C -0.993 176.177 177.300 -0.218 0.000 1.252 80 P CA -0.204 62.590 63.100 -0.509 0.000 0.811 80 P CB 0.700 31.950 31.700 -0.750 0.000 1.035 81 F N 0.655 120.519 119.950 -0.143 0.000 2.563 81 F HA 0.408 4.935 4.527 0.000 0.000 0.316 81 F C -1.915 173.871 175.800 -0.023 0.000 1.076 81 F CA -2.516 55.461 58.000 -0.039 0.000 0.921 81 F CB 2.286 41.306 39.000 0.034 0.000 1.209 81 F HN 0.132 nan 8.300 nan 0.000 0.462 82 P HA 0.224 nan 4.420 nan 0.000 0.271 82 P C -1.139 176.244 177.300 0.140 0.000 1.216 82 P CA -0.047 63.107 63.100 0.090 0.000 0.771 82 P CB 1.226 32.957 31.700 0.051 0.000 0.864 83 V N 0.765 120.741 119.914 0.104 0.000 3.159 83 V HA 0.667 4.788 4.120 0.000 0.000 0.308 83 V C -0.940 175.198 176.094 0.074 0.000 1.190 83 V CA -1.088 61.270 62.300 0.097 0.000 1.037 83 V CB 2.265 34.145 31.823 0.095 0.000 1.060 83 V HN 0.187 nan 8.190 nan 0.000 0.437 84 V N 2.090 122.054 119.914 0.082 0.000 2.443 84 V HA 0.513 4.633 4.120 0.000 0.000 0.293 84 V C -0.174 175.968 176.094 0.081 0.000 1.021 84 V CA -0.513 61.838 62.300 0.085 0.000 0.848 84 V CB 1.531 33.411 31.823 0.095 0.000 0.998 84 V HN 1.029 nan 8.190 nan 0.000 0.424 85 K N 4.412 124.843 120.400 0.053 0.000 2.240 85 K HA 0.519 4.839 4.320 0.000 0.000 0.271 85 K C -1.076 175.556 176.600 0.053 0.000 1.018 85 K CA -0.350 55.951 56.287 0.024 0.000 0.874 85 K CB 0.912 33.433 32.500 0.034 0.000 1.098 85 K HN 0.711 nan 8.250 nan 0.000 0.458 86 c N 4.524 123.144 118.600 0.032 0.000 2.264 86 c HA 0.472 5.042 4.570 0.000 0.000 0.324 86 c C -0.359 173.875 174.090 0.239 0.000 1.267 86 c CA -0.900 55.483 56.329 0.090 0.000 1.618 86 c CB 0.318 42.761 42.510 -0.112 0.000 2.278 86 c HN 0.516 nan 8.230 nan 0.000 0.499 87 V N 4.863 124.966 119.914 0.315 0.000 2.495 87 V HA 0.348 4.468 4.120 0.000 0.000 0.298 87 V C -0.005 176.199 176.094 0.183 0.000 1.031 87 V CA -0.598 61.850 62.300 0.248 0.000 0.871 87 V CB 1.656 33.544 31.823 0.109 0.000 0.988 87 V HN 0.720 nan 8.190 nan 0.000 0.432 88 L N 4.371 125.589 121.223 -0.008 0.000 2.499 88 L HA 0.195 4.535 4.340 0.000 0.000 0.273 88 L C 1.148 177.875 176.870 -0.239 0.000 1.195 88 L CA 0.976 55.547 54.840 -0.449 0.000 0.882 88 L CB 0.057 41.899 42.059 -0.361 0.000 1.133 88 L HN 0.771 nan 8.230 nan 0.000 0.483 89 N N 2.366 120.904 118.700 -0.271 0.000 2.564 89 N HA 0.051 4.791 4.740 0.000 0.000 0.202 89 N C -0.662 174.775 175.510 -0.121 0.000 1.052 89 N CA 0.622 53.592 53.050 -0.133 0.000 0.872 89 N CB 0.495 38.935 38.487 -0.080 0.000 1.303 89 N HN 0.905 nan 8.380 nan 0.000 0.440 90 N N -1.611 116.998 118.700 -0.151 0.000 2.859 90 N HA 0.478 5.219 4.740 0.000 0.000 0.250 90 N C -0.897 174.550 175.510 -0.105 0.000 1.341 90 N CA -0.029 52.959 53.050 -0.104 0.000 0.881 90 N CB 1.508 39.954 38.487 -0.069 0.000 1.516 90 N HN 0.125 nan 8.380 nan 0.000 0.503 91 G N 0.004 108.763 108.800 -0.068 0.000 2.697 91 G HA2 0.096 4.057 3.960 0.000 0.000 0.686 91 G HA3 0.096 4.057 3.960 0.000 0.000 0.686 91 G C -0.272 174.600 174.900 -0.047 0.000 1.179 91 G CA -0.016 45.065 45.100 -0.031 0.000 0.765 91 G HN 1.048 nan 8.290 nan 0.000 0.649 92 E N 0.010 120.200 120.200 -0.017 0.000 2.601 92 E HA 0.160 4.510 4.350 0.000 0.000 0.219 92 E C 0.863 177.436 176.600 -0.044 0.000 0.964 92 E CA 0.453 56.831 56.400 -0.037 0.000 1.050 92 E CB 0.669 30.353 29.700 -0.026 0.000 1.068 92 E HN 1.142 nan 8.360 nan 0.000 0.496 93 R N -0.435 120.052 120.500 -0.021 0.000 2.710 93 R HA 0.426 4.766 4.340 0.000 0.000 0.270 93 R C -0.590 175.671 176.300 -0.064 0.000 1.021 93 R CA -0.838 55.227 56.100 -0.059 0.000 0.889 93 R CB 0.553 30.855 30.300 0.003 0.000 1.243 93 R HN -0.151 nan 8.270 nan 0.000 0.464 94 H N 1.504 120.566 119.070 -0.013 0.000 2.871 94 H HA 0.070 4.626 4.556 0.000 0.000 0.355 94 H C -1.562 173.633 175.328 -0.222 0.000 1.092 94 H CA -0.991 55.006 56.048 -0.085 0.000 1.420 94 H CB 0.888 30.608 29.762 -0.070 0.000 1.400 94 H HN 0.463 nan 8.280 nan 0.000 0.604 95 P HA 0.102 nan 4.420 nan 0.000 0.243 95 P C -0.506 176.564 177.300 -0.384 0.000 1.672 95 P CA 0.316 63.217 63.100 -0.333 0.000 1.000 95 P CB -0.358 31.064 31.700 -0.463 0.000 1.562 96 Y N -1.105 119.243 120.300 0.079 0.000 2.699 96 Y HA 0.232 4.783 4.550 0.000 0.000 0.282 96 Y C 0.562 176.462 175.900 0.001 0.000 1.058 96 Y CA -0.918 57.204 58.100 0.036 0.000 1.194 96 Y CB 0.071 38.536 38.460 0.009 0.000 1.193 96 Y HN -0.057 nan 8.280 nan 0.000 0.562 97 c N 2.771 121.449 118.600 0.130 0.000 2.442 97 c HA 0.265 4.835 4.570 0.000 0.000 0.362 97 c C 0.127 174.247 174.090 0.049 0.000 1.242 97 c CA -0.624 55.721 56.329 0.026 0.000 1.741 97 c CB -0.970 41.597 42.510 0.095 0.000 2.378 97 c HN 0.338 nan 8.230 nan 0.000 0.549 98 E N 2.768 122.895 120.200 -0.121 0.000 2.166 98 E HA 0.442 4.792 4.350 0.000 0.000 0.275 98 E C -1.066 175.379 176.600 -0.258 0.000 0.941 98 E CA -0.277 56.094 56.400 -0.048 0.000 0.784 98 E CB 1.549 31.246 29.700 -0.005 0.000 1.115 98 E HN 0.629 nan 8.360 nan 0.000 0.399 99 Y N 0.392 120.713 120.300 0.035 0.000 2.549 99 Y HA 0.435 4.985 4.550 0.000 0.000 0.339 99 Y C 0.682 176.598 175.900 0.027 0.000 1.053 99 Y CA -1.030 57.089 58.100 0.031 0.000 1.105 99 Y CB 2.034 40.520 38.460 0.044 0.000 1.258 99 Y HN 0.293 nan 8.280 nan 0.000 0.478 100 R N 0.681 121.282 120.500 0.169 0.000 2.460 100 R HA 0.702 5.042 4.340 0.000 0.000 0.303 100 R C -0.593 175.788 176.300 0.134 0.000 0.968 100 R CA -0.556 55.612 56.100 0.113 0.000 0.889 100 R CB 1.052 31.392 30.300 0.065 0.000 1.123 100 R HN 0.909 nan 8.270 nan 0.000 0.455 101 G N 0.777 109.637 108.800 0.099 0.000 2.420 101 G HA2 0.438 4.398 3.960 0.000 0.000 0.331 101 G HA3 0.438 4.398 3.960 0.000 0.000 0.331 101 G C -1.269 173.667 174.900 0.060 0.000 1.168 101 G CA -0.393 44.757 45.100 0.084 0.000 0.936 101 G HN 0.476 nan 8.290 nan 0.000 0.479 102 T N -0.400 114.188 114.554 0.057 0.000 2.886 102 T HA 0.577 4.927 4.350 0.000 0.000 0.292 102 T C -0.577 174.150 174.700 0.044 0.000 1.012 102 T CA -0.748 61.379 62.100 0.046 0.000 0.982 102 T CB 1.472 70.367 68.868 0.046 0.000 1.018 102 T HN 0.579 nan 8.240 nan 0.000 0.451 103 R N 2.724 123.246 120.500 0.036 0.000 2.294 103 R HA 0.740 5.080 4.340 0.000 0.000 0.319 103 R C -0.355 175.966 176.300 0.035 0.000 0.984 103 R CA -0.077 56.044 56.100 0.034 0.000 0.861 103 R CB 0.663 30.977 30.300 0.024 0.000 1.104 103 R HN 0.812 nan 8.270 nan 0.000 0.451 104 S N 1.188 116.913 115.700 0.042 0.000 2.819 104 S HA 0.630 5.100 4.470 0.000 0.000 0.299 104 S C -1.158 173.466 174.600 0.040 0.000 1.192 104 S CA -0.808 57.416 58.200 0.040 0.000 0.847 104 S CB 1.551 64.780 63.200 0.048 0.000 1.224 104 S HN 0.424 nan 8.310 nan 0.000 0.537 105 T N 1.776 116.347 114.554 0.028 0.000 2.841 105 T HA 0.770 5.120 4.350 0.000 0.000 0.285 105 T C -1.055 173.643 174.700 -0.004 0.000 0.991 105 T CA -0.789 61.314 62.100 0.004 0.000 0.966 105 T CB 1.074 69.922 68.868 -0.033 0.000 0.962 105 T HN 0.558 nan 8.240 nan 0.000 0.438 106 R N 1.516 122.019 120.500 0.006 0.000 2.740 106 R HA 0.320 4.660 4.340 0.000 0.000 0.273 106 R C -1.522 174.757 176.300 -0.035 0.000 0.998 106 R CA -0.894 55.222 56.100 0.027 0.000 0.900 106 R CB 1.427 31.806 30.300 0.130 0.000 1.223 106 R HN 0.612 nan 8.270 nan 0.000 0.466 107 Y N 2.591 122.970 120.300 0.133 0.000 2.486 107 Y HA 0.227 4.777 4.550 0.000 0.000 0.348 107 Y C 1.278 177.228 175.900 0.083 0.000 1.000 107 Y CA -0.328 57.852 58.100 0.133 0.000 1.253 107 Y CB 0.154 38.664 38.460 0.083 0.000 1.140 107 Y HN 0.397 nan 8.280 nan 0.000 0.526 108 I N 1.109 121.776 120.570 0.160 0.000 2.519 108 I HA 0.521 4.691 4.170 0.000 0.000 0.287 108 I C -0.750 175.307 176.117 -0.100 0.000 1.047 108 I CA -0.732 60.557 61.300 -0.018 0.000 1.381 108 I CB 0.940 38.907 38.000 -0.055 0.000 1.417 108 I HN 0.138 nan 8.210 nan 0.000 0.540 109 V N 7.005 126.762 119.914 -0.261 0.000 2.409 109 V HA 0.526 4.646 4.120 0.000 0.000 0.291 109 V C 0.168 176.092 176.094 -0.284 0.000 1.020 109 V CA -0.419 61.767 62.300 -0.190 0.000 0.848 109 V CB 1.331 33.099 31.823 -0.092 0.000 0.990 109 V HN 0.616 nan 8.190 nan 0.000 0.430 110 L N 3.939 125.070 121.223 -0.153 0.000 2.309 110 L HA 0.676 5.016 4.340 0.000 0.000 0.261 110 L C -0.327 176.535 176.870 -0.013 0.000 1.021 110 L CA -1.060 53.727 54.840 -0.088 0.000 0.823 110 L CB 2.497 44.486 42.059 -0.116 0.000 1.366 110 L HN 0.443 nan 8.230 nan 0.000 0.423 111 K N 0.449 120.889 120.400 0.066 0.000 2.159 111 K HA 0.601 4.922 4.320 0.000 0.000 0.266 111 K C -1.353 175.241 176.600 -0.010 0.000 0.975 111 K CA -0.538 55.774 56.287 0.041 0.000 0.865 111 K CB 1.818 34.368 32.500 0.084 0.000 1.087 111 K HN 0.479 nan 8.250 nan 0.000 0.446 112 c N 1.708 120.294 118.600 -0.023 0.000 2.561 112 c HA 0.445 5.016 4.570 0.000 0.000 0.319 112 c C -0.685 173.410 174.090 0.008 0.000 1.198 112 c CA -0.862 55.449 56.329 -0.029 0.000 1.665 112 c CB 1.208 43.685 42.510 -0.056 0.000 2.258 112 c HN 0.700 nan 8.230 nan 0.000 0.493 113 E N 1.371 121.602 120.200 0.052 0.000 2.283 113 E HA 0.216 4.566 4.350 0.000 0.000 0.258 113 E C -0.371 176.303 176.600 0.124 0.000 0.893 113 E CA -0.192 56.253 56.400 0.075 0.000 0.798 113 E CB 1.259 31.015 29.700 0.092 0.000 1.242 113 E HN 0.800 nan 8.360 nan 0.000 0.414 114 E N 1.249 121.485 120.200 0.061 0.000 2.360 114 E HA -0.310 4.040 4.350 0.000 0.000 0.238 114 E C 0.693 177.274 176.600 -0.033 0.000 1.186 114 E CA 0.641 57.075 56.400 0.055 0.000 0.719 114 E CB -1.266 28.511 29.700 0.128 0.000 1.236 114 E HN 1.045 nan 8.360 nan 0.000 0.386 115 G N -1.590 107.133 108.800 -0.129 0.000 2.175 115 G HA2 -0.303 3.657 3.960 0.000 0.000 0.244 115 G HA3 -0.303 3.657 3.960 0.000 0.000 0.244 115 G C -0.254 174.342 174.900 -0.506 0.000 0.982 115 G CA 0.165 45.065 45.100 -0.333 0.000 0.641 115 G HN 0.241 nan 8.290 nan 0.000 0.527 116 W N 2.195 123.398 121.300 -0.162 0.000 2.478 116 W HA 0.593 5.253 4.660 0.000 0.000 0.318 116 W C -1.906 174.505 176.519 -0.179 0.000 1.062 116 W CA -2.513 54.689 57.345 -0.237 0.000 1.210 116 W CB 1.480 30.776 29.460 -0.274 0.000 1.325 116 W HN -0.070 nan 8.180 nan 0.000 0.496 117 P HA 0.050 nan 4.420 nan 0.000 0.276 117 P C 0.183 177.293 177.300 -0.318 0.000 1.230 117 P CA 0.146 63.027 63.100 -0.366 0.000 0.776 117 P CB 1.717 32.897 31.700 -0.866 0.000 0.888 118 V N -0.669 119.144 119.914 -0.169 0.000 3.382 118 V HA 0.400 4.520 4.120 0.000 0.000 0.296 118 V C 0.006 176.297 176.094 0.327 0.000 1.529 118 V CA 0.189 62.563 62.300 0.123 0.000 1.048 118 V CB -0.993 30.923 31.823 0.154 0.000 0.878 118 V HN 0.674 nan 8.190 nan 0.000 0.442 119 H N -0.467 118.703 119.070 0.167 0.000 3.094 119 H HA 0.593 5.150 4.556 0.000 0.000 0.346 119 H C -2.289 173.226 175.328 0.313 0.000 1.238 119 H CA -0.560 55.674 56.048 0.310 0.000 1.209 119 H CB 1.980 31.839 29.762 0.162 0.000 1.911 119 H HN 0.217 nan 8.280 nan 0.000 0.540 120 Y N 3.364 123.379 120.300 -0.475 0.000 2.352 120 Y HA 0.324 4.874 4.550 0.000 0.000 0.339 120 Y C -0.831 174.745 175.900 -0.540 0.000 0.992 120 Y CA -0.830 56.978 58.100 -0.487 0.000 1.100 120 Y CB 0.818 38.620 38.460 -1.096 0.000 1.192 120 Y HN 0.821 nan 8.280 nan 0.000 0.458 121 H N 5.323 124.068 119.070 -0.541 0.000 2.761 121 H HA 0.264 4.820 4.556 0.000 0.000 0.284 121 H C -0.683 174.567 175.328 -0.131 0.000 1.105 121 H CA -0.385 55.544 56.048 -0.197 0.000 1.352 121 H CB 0.370 30.052 29.762 -0.134 0.000 1.423 121 H HN 0.622 nan 8.280 nan 0.000 0.464 122 E N 3.598 123.613 120.200 -0.308 0.000 2.349 122 E HA 0.080 4.430 4.350 0.000 0.000 0.262 122 E C -0.173 176.208 176.600 -0.365 0.000 1.088 122 E CA -0.585 55.719 56.400 -0.160 0.000 0.899 122 E CB 0.808 30.483 29.700 -0.042 0.000 1.044 122 E HN 0.688 nan 8.360 nan 0.000 0.420 123 D N 1.457 121.778 120.400 -0.131 0.000 2.362 123 D HA -0.009 4.631 4.640 0.000 0.000 0.242 123 D C 0.360 176.626 176.300 -0.056 0.000 1.132 123 D CA 0.204 54.157 54.000 -0.077 0.000 0.907 123 D CB 0.681 41.484 40.800 0.005 0.000 1.195 123 D HN 0.347 nan 8.370 nan 0.000 0.429 124 E N 0.493 120.680 120.200 -0.022 0.000 2.392 124 E HA 0.227 4.577 4.350 0.000 0.000 0.264 124 E C -0.541 176.067 176.600 0.012 0.000 1.024 124 E CA -0.462 55.940 56.400 0.003 0.000 0.903 124 E CB 0.730 30.442 29.700 0.021 0.000 0.963 124 E HN 0.256 nan 8.360 nan 0.000 0.432 125 V N 1.337 121.261 119.914 0.016 0.000 3.126 125 V HA 0.503 4.623 4.120 0.000 0.000 0.314 125 V C -0.549 175.555 176.094 0.018 0.000 1.138 125 V CA -1.145 61.167 62.300 0.021 0.000 1.034 125 V CB 1.889 33.729 31.823 0.028 0.000 1.075 125 V HN 0.746 nan 8.190 nan 0.000 0.442 126 N N 1.237 119.947 118.700 0.016 0.000 2.444 126 N HA 0.525 5.265 4.740 0.000 0.000 0.262 126 N C -0.479 175.034 175.510 0.004 0.000 0.974 126 N CA -0.215 52.841 53.050 0.010 0.000 0.933 126 N CB 1.957 40.450 38.487 0.010 0.000 1.137 126 N HN 0.940 nan 8.380 nan 0.000 0.498 127 V N 1.113 121.025 119.914 -0.004 0.000 3.234 127 V HA 0.898 5.018 4.120 0.000 0.000 0.317 127 V C 1.007 177.085 176.094 -0.027 0.000 1.081 127 V CA 0.131 62.419 62.300 -0.019 0.000 1.037 127 V CB 0.557 32.363 31.823 -0.029 0.000 1.148 127 V HN 0.874 nan 8.190 nan 0.000 0.453 128 G N 0.000 108.771 108.800 -0.048 0.000 5.446 128 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 128 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 128 G CA 0.000 45.070 45.100 -0.049 0.000 0.502 128 G HN 0.000 nan 8.290 nan 0.000 0.925