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 1obp_1_B DATA FIRST_RESID 3 DATA SEQUENCE EEEAEQNLSE LSGPWRTVYI GSTNPEKIQE NGPFRTYFRE LVFDDEKGTV DATA SEQUENCE DFYFSVKRDG KWKNVHVKAT KQDDGTYVAD YEGQNVFKIV SLSRTHLVAH DATA SEQUENCE NINVDKHGQT TELTGLFVKL NVEDEDLEKF WKLTEDKGID KKNVVNFLEN DATA SEQUENCE EDHPH 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 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.605 176.600 0.009 0.000 1.382 3 E CA 0.000 56.405 56.400 0.009 0.000 0.976 3 E CB 0.000 29.704 29.700 0.007 0.000 0.812 4 E N 5.502 125.708 120.200 0.010 0.000 2.413 4 E HA 0.134 nan 4.350 nan 0.000 0.277 4 E C -1.575 175.031 176.600 0.011 0.000 0.958 4 E CA -0.667 55.739 56.400 0.010 0.000 0.779 4 E CB 1.614 31.321 29.700 0.012 0.000 1.278 4 E HN -0.020 8.346 8.360 0.010 0.000 0.456 5 E N -1.149 119.057 120.200 0.011 0.000 2.308 5 E HA 0.303 nan 4.350 nan 0.000 0.275 5 E C -0.950 175.657 176.600 0.012 0.000 0.890 5 E CA -0.563 55.843 56.400 0.011 0.000 0.754 5 E CB 1.123 30.829 29.700 0.009 0.000 1.207 5 E HN 0.130 8.497 8.360 0.011 0.000 0.426 6 A N 2.350 125.178 122.820 0.012 0.000 2.555 6 A HA -0.081 nan 4.320 nan 0.000 0.233 6 A C -0.430 177.162 177.584 0.013 0.000 1.060 6 A CA 0.142 52.187 52.037 0.014 0.000 0.759 6 A CB 0.525 19.534 19.000 0.015 0.000 0.995 6 A HN 0.130 8.287 8.150 0.012 0.000 0.506 7 E N 0.868 121.077 120.200 0.014 0.000 2.413 7 E HA -0.148 nan 4.350 nan 0.000 0.263 7 E C -0.711 175.897 176.600 0.013 0.000 1.015 7 E CA -0.093 56.315 56.400 0.013 0.000 0.916 7 E CB 0.671 30.380 29.700 0.014 0.000 0.947 7 E HN 0.034 8.403 8.360 0.015 0.000 0.440 8 Q N 2.290 122.097 119.800 0.012 0.000 2.295 8 Q HA 0.011 nan 4.340 nan 0.000 0.259 8 Q C -0.691 175.314 176.000 0.008 0.000 0.976 8 Q CA 0.369 56.178 55.803 0.009 0.000 0.923 8 Q CB 0.970 29.712 28.738 0.008 0.000 1.185 8 Q HN 0.243 8.520 8.270 0.012 0.000 0.410 9 N N 1.839 120.543 118.700 0.006 0.000 2.242 9 N HA 0.265 nan 4.740 nan 0.000 0.292 9 N C -0.285 175.221 175.510 -0.007 0.000 1.125 9 N CA -0.866 52.190 53.050 0.009 0.000 0.783 9 N CB 2.914 41.413 38.487 0.021 0.000 1.558 9 N HN 0.284 8.667 8.380 0.005 0.000 0.472 10 L N 2.824 124.039 121.223 -0.013 0.000 2.127 10 L HA -0.230 nan 4.340 nan 0.000 0.211 10 L C 1.025 177.873 176.870 -0.037 0.000 1.089 10 L CA 2.922 57.721 54.840 -0.069 0.000 0.757 10 L CB 0.400 42.446 42.059 -0.022 0.000 0.899 10 L HN 0.817 9.050 8.230 0.004 0.000 0.434 11 S N -1.956 113.773 115.700 0.049 0.000 2.474 11 S HA -0.265 nan 4.470 nan 0.000 0.235 11 S C 1.742 176.399 174.600 0.095 0.000 0.997 11 S CA 2.496 60.758 58.200 0.103 0.000 0.949 11 S CB -0.346 62.906 63.200 0.087 0.000 0.766 11 S HN 0.049 8.378 8.310 0.046 0.009 0.517 12 E N 2.311 122.543 120.200 0.053 0.000 2.427 12 E HA -0.120 nan 4.350 nan 0.000 0.196 12 E C 0.744 177.387 176.600 0.072 0.000 1.028 12 E CA 1.464 57.896 56.400 0.053 0.000 0.864 12 E CB -0.438 29.279 29.700 0.028 0.000 0.813 12 E HN -0.343 7.847 8.360 0.028 0.186 0.514 13 L N -1.928 119.337 121.223 0.070 0.000 2.446 13 L HA -0.013 nan 4.340 nan 0.000 0.219 13 L C -0.415 176.733 176.870 0.464 0.000 1.116 13 L CA -0.100 54.835 54.840 0.158 0.000 0.844 13 L CB 0.115 42.090 42.059 -0.139 0.000 0.970 13 L HN -0.518 7.544 8.230 0.016 0.178 0.457 14 S N -1.256 114.690 115.700 0.410 0.000 2.568 14 S HA -0.151 nan 4.470 nan 0.000 0.282 14 S C -0.551 174.254 174.600 0.342 0.000 1.338 14 S CA 2.193 60.664 58.200 0.452 0.000 1.045 14 S CB 0.398 63.766 63.200 0.280 0.000 0.873 14 S HN -0.853 7.466 8.310 0.278 0.158 0.516 15 G N -0.008 109.001 108.800 0.348 0.000 2.340 15 G HA2 -0.113 nan 3.960 nan 0.000 0.282 15 G HA3 -0.113 nan 3.960 nan 0.000 0.282 15 G C -3.583 171.477 174.900 0.266 0.000 1.312 15 G CA -0.448 44.778 45.100 0.210 0.000 0.942 15 G HN 0.161 8.688 8.290 0.395 0.000 0.495 16 P HA 0.217 nan 4.420 nan 0.000 0.276 16 P C -1.615 175.756 177.300 0.117 0.000 1.235 16 P CA -0.340 62.838 63.100 0.130 0.000 0.772 16 P CB 0.258 31.983 31.700 0.040 0.000 0.871 17 W N 2.144 123.541 121.300 0.162 0.000 3.033 17 W HA 0.487 nan 4.660 nan 0.000 0.336 17 W C -1.206 175.492 176.519 0.299 0.000 1.173 17 W CA -0.834 56.654 57.345 0.238 0.000 1.185 17 W CB 3.885 33.528 29.460 0.306 0.000 1.425 17 W HN -0.135 8.201 8.180 0.437 0.106 0.536 18 R N -1.673 119.142 120.500 0.524 0.000 2.744 18 R HA 0.480 nan 4.340 nan 0.000 0.279 18 R C -1.323 175.195 176.300 0.363 0.000 0.977 18 R CA -2.334 54.007 56.100 0.402 0.000 0.906 18 R CB 4.154 34.589 30.300 0.225 0.000 1.197 18 R HN 0.830 9.414 8.270 0.524 0.000 0.463 19 T N 2.716 117.415 114.554 0.242 0.000 2.832 19 T HA 0.313 nan 4.350 nan 0.000 0.296 19 T C -0.006 174.591 174.700 -0.171 0.000 0.968 19 T CA 1.530 63.596 62.100 -0.056 0.000 1.107 19 T CB -0.052 68.732 68.868 -0.139 0.000 0.916 19 T HN 0.400 8.815 8.240 0.291 0.000 0.517 20 V N 5.439 125.159 119.914 -0.323 0.000 2.602 20 V HA 0.126 nan 4.120 nan 0.000 0.235 20 V C -0.358 175.437 176.094 -0.499 0.000 1.087 20 V CA 1.217 63.288 62.300 -0.382 0.000 1.117 20 V CB 1.229 32.846 31.823 -0.344 0.000 0.820 20 V HN 0.585 8.488 8.190 -0.478 0.000 0.490 21 Y N -3.759 116.366 120.300 -0.291 0.000 2.524 21 Y HA 0.218 nan 4.550 nan 0.000 0.347 21 Y C -1.923 173.787 175.900 -0.317 0.000 1.005 21 Y CA -1.471 56.485 58.100 -0.240 0.000 1.025 21 Y CB 4.096 42.455 38.460 -0.170 0.000 1.275 21 Y HN -0.659 7.426 8.280 -0.325 0.000 0.460 22 I N 1.443 122.001 120.570 -0.019 0.000 2.534 22 I HA 0.427 nan 4.170 nan 0.000 0.288 22 I C -0.803 175.298 176.117 -0.025 0.000 1.077 22 I CA -0.694 60.568 61.300 -0.063 0.000 1.051 22 I CB 3.292 41.268 38.000 -0.041 0.000 1.234 22 I HN 0.216 8.462 8.210 0.061 0.000 0.425 23 G N 5.583 114.359 108.800 -0.041 0.000 2.454 23 G HA2 0.386 nan 3.960 nan 0.000 0.329 23 G HA3 0.386 nan 3.960 nan 0.000 0.329 23 G C -2.731 172.147 174.900 -0.038 0.000 1.177 23 G CA -1.305 43.767 45.100 -0.048 0.000 0.951 23 G HN 0.861 9.014 8.290 -0.044 0.111 0.485 24 S N -1.075 114.603 115.700 -0.037 0.000 2.536 24 S HA 0.409 nan 4.470 nan 0.000 0.271 24 S C 0.123 174.701 174.600 -0.038 0.000 1.134 24 S CA -1.778 56.395 58.200 -0.044 0.000 0.897 24 S CB 1.247 64.425 63.200 -0.036 0.000 1.094 24 S HN -0.365 7.924 8.310 -0.035 0.000 0.473 25 T N 0.601 115.131 114.554 -0.040 0.000 3.035 25 T HA -0.020 nan 4.350 nan 0.000 0.268 25 T C 0.659 175.344 174.700 -0.024 0.000 1.109 25 T CA 1.133 63.215 62.100 -0.030 0.000 1.119 25 T CB 0.254 69.107 68.868 -0.026 0.000 0.900 25 T HN 0.406 8.616 8.240 -0.050 0.000 0.503 26 N N 1.892 120.577 118.700 -0.025 0.000 2.569 26 N HA 0.479 nan 4.740 nan 0.000 0.254 26 N C -1.575 173.936 175.510 0.002 0.000 1.004 26 N CA -3.687 49.357 53.050 -0.010 0.000 0.904 26 N CB 1.174 39.657 38.487 -0.007 0.000 1.165 26 N HN -0.421 7.897 8.380 -0.037 0.040 0.513 27 P HA -0.245 nan 4.420 nan 0.000 0.217 27 P C 1.167 178.486 177.300 0.031 0.000 1.148 27 P CA 1.866 64.975 63.100 0.015 0.000 0.828 27 P CB 0.274 31.979 31.700 0.009 0.000 0.783 28 E N -1.572 118.647 120.200 0.031 0.000 2.209 28 E HA -0.297 nan 4.350 nan 0.000 0.196 28 E C 2.450 179.092 176.600 0.069 0.000 0.993 28 E CA 2.795 59.221 56.400 0.042 0.000 0.819 28 E CB -1.059 28.662 29.700 0.035 0.000 0.745 28 E HN -0.261 8.286 8.360 0.023 -0.173 0.477 29 K N -1.732 118.719 120.400 0.085 0.000 2.211 29 K HA -0.147 nan 4.320 nan 0.000 0.203 29 K C 1.084 177.797 176.600 0.189 0.000 1.050 29 K CA 1.765 58.148 56.287 0.159 0.000 0.945 29 K CB 0.114 32.706 32.500 0.153 0.000 0.732 29 K HN -0.326 7.932 8.250 0.060 0.028 0.451 30 I N -9.400 111.245 120.570 0.124 0.000 3.974 30 I HA 0.288 nan 4.170 nan 0.000 0.334 30 I C -0.818 175.350 176.117 0.086 0.000 1.437 30 I CA -2.036 59.335 61.300 0.119 0.000 1.113 30 I CB 0.374 38.430 38.000 0.093 0.000 1.063 30 I HN -0.550 7.574 8.210 0.087 0.138 0.400 31 Q N 1.666 121.509 119.800 0.072 0.000 2.407 31 Q HA -0.052 nan 4.340 nan 0.000 0.214 31 Q C -0.618 175.414 176.000 0.052 0.000 1.043 31 Q CA -1.293 54.544 55.803 0.056 0.000 0.983 31 Q CB 0.597 29.360 28.738 0.042 0.000 1.211 31 Q HN -0.724 7.533 8.270 0.075 0.059 0.564 32 E N 1.691 121.915 120.200 0.040 0.000 2.480 32 E HA -0.329 nan 4.350 nan 0.000 0.258 32 E C -0.721 175.874 176.600 -0.007 0.000 0.984 32 E CA 2.077 58.487 56.400 0.017 0.000 0.930 32 E CB -0.021 29.687 29.700 0.014 0.000 0.936 32 E HN 0.212 8.596 8.360 0.041 0.000 0.466 33 N N 1.207 119.884 118.700 -0.039 0.000 2.925 33 N HA -0.349 nan 4.740 nan 0.000 0.244 33 N C -0.427 175.083 175.510 0.000 0.000 1.000 33 N CA 0.734 53.757 53.050 -0.045 0.000 0.895 33 N CB -0.906 37.554 38.487 -0.044 0.000 1.119 33 N HN 0.443 8.786 8.380 -0.061 0.000 0.569 34 G N -1.364 107.457 108.800 0.035 0.000 2.395 34 G HA2 0.347 nan 3.960 nan 0.000 0.283 34 G HA3 0.347 nan 3.960 nan 0.000 0.283 34 G C -1.256 173.697 174.900 0.089 0.000 1.178 34 G CA -1.745 43.400 45.100 0.075 0.000 0.837 34 G HN 0.040 8.304 8.290 0.035 0.047 0.518 35 P HA -0.037 nan 4.420 nan 0.000 0.230 35 P C -0.256 177.009 177.300 -0.059 0.000 1.158 35 P CA 1.561 64.664 63.100 0.004 0.000 0.769 35 P CB 0.393 32.003 31.700 -0.150 0.000 0.807 36 F N -2.575 117.464 119.950 0.147 0.000 2.647 36 F HA 0.199 nan 4.527 nan 0.000 0.300 36 F C -0.390 175.450 175.800 0.067 0.000 1.106 36 F CA -0.948 57.119 58.000 0.112 0.000 1.313 36 F CB 0.344 39.397 39.000 0.088 0.000 1.007 36 F HN 0.022 8.473 8.300 0.327 0.046 0.536 37 R N 2.762 123.375 120.500 0.187 0.000 4.071 37 R HA 0.108 nan 4.340 nan 0.000 0.220 37 R C -1.200 175.212 176.300 0.186 0.000 1.614 37 R CA -0.890 55.296 56.100 0.144 0.000 1.505 37 R CB -1.423 28.962 30.300 0.142 0.000 1.384 37 R HN -0.845 7.467 8.270 0.171 0.061 0.758 38 T N -1.319 113.314 114.554 0.132 0.000 2.743 38 T HA 0.160 nan 4.350 nan 0.000 0.293 38 T C -0.225 174.646 174.700 0.286 0.000 0.945 38 T CA -1.445 60.782 62.100 0.211 0.000 1.030 38 T CB 0.445 69.222 68.868 -0.152 0.000 0.912 38 T HN -0.568 7.681 8.240 0.100 0.051 0.483 39 Y N 6.330 126.899 120.300 0.449 0.000 2.404 39 Y HA 0.096 nan 4.550 nan 0.000 0.344 39 Y C -0.524 175.712 175.900 0.560 0.000 0.970 39 Y CA -1.339 57.005 58.100 0.406 0.000 1.180 39 Y CB 0.501 39.115 38.460 0.257 0.000 1.138 39 Y HN 0.541 9.308 8.280 0.811 0.000 0.510 40 F N 4.985 125.163 119.950 0.380 0.000 2.506 40 F HA -0.037 nan 4.527 nan 0.000 0.351 40 F C 0.114 176.094 175.800 0.301 0.000 1.136 40 F CA 0.708 58.919 58.000 0.352 0.000 1.298 40 F CB 0.019 39.219 39.000 0.332 0.000 1.145 40 F HN 0.094 8.834 8.300 0.734 0.000 0.593 41 R N -0.134 120.570 120.500 0.341 0.000 2.191 41 R HA 0.235 nan 4.340 nan 0.000 0.187 41 R C -0.429 175.979 176.300 0.180 0.000 1.078 41 R CA 1.093 57.308 56.100 0.192 0.000 1.139 41 R CB 2.686 33.026 30.300 0.067 0.000 1.120 41 R HN 0.765 9.181 8.270 0.242 0.000 0.536 42 E N -3.308 116.990 120.200 0.164 0.000 2.412 42 E HA 0.660 nan 4.350 nan 0.000 0.279 42 E C -2.394 174.272 176.600 0.111 0.000 0.984 42 E CA -0.753 55.756 56.400 0.181 0.000 0.788 42 E CB 4.966 34.688 29.700 0.036 0.000 1.277 42 E HN -0.576 7.876 8.360 0.153 0.000 0.455 43 L N -1.052 120.217 121.223 0.078 0.000 2.401 43 L HA 0.821 nan 4.340 nan 0.000 0.266 43 L C -1.862 174.913 176.870 -0.157 0.000 0.991 43 L CA -1.069 53.583 54.840 -0.313 0.000 0.818 43 L CB 3.928 45.552 42.059 -0.724 0.000 1.321 43 L HN 0.303 8.707 8.230 0.290 0.000 0.413 44 V N 0.752 120.472 119.914 -0.323 0.000 2.443 44 V HA 0.584 nan 4.120 nan 0.000 0.293 44 V C -0.980 174.936 176.094 -0.296 0.000 1.021 44 V CA -1.302 60.925 62.300 -0.122 0.000 0.848 44 V CB 1.516 33.334 31.823 -0.009 0.000 0.998 44 V HN 0.251 8.124 8.190 -0.528 0.000 0.424 45 F N 7.696 127.602 119.950 -0.074 0.000 2.404 45 F HA 0.527 nan 4.527 nan 0.000 0.339 45 F C -1.232 174.560 175.800 -0.013 0.000 1.105 45 F CA -1.010 56.947 58.000 -0.073 0.000 1.087 45 F CB 1.971 40.942 39.000 -0.048 0.000 1.143 45 F HN 0.666 9.183 8.300 0.362 0.000 0.491 46 D N 3.019 123.511 120.400 0.153 0.000 2.473 46 D HA 0.197 nan 4.640 nan 0.000 0.253 46 D C 0.098 176.475 176.300 0.128 0.000 1.233 46 D CA -1.368 52.701 54.000 0.115 0.000 0.908 46 D CB 2.029 42.869 40.800 0.067 0.000 1.170 46 D HN -0.006 8.437 8.370 0.122 0.000 0.558 47 D N 7.489 127.961 120.400 0.120 0.000 2.117 47 D HA -0.303 nan 4.640 nan 0.000 0.198 47 D C 1.042 177.388 176.300 0.077 0.000 0.982 47 D CA 2.711 56.773 54.000 0.103 0.000 0.828 47 D CB -0.198 40.650 40.800 0.080 0.000 0.967 47 D HN 0.517 8.956 8.370 0.115 0.000 0.464 48 E N -1.357 118.881 120.200 0.064 0.000 2.072 48 E HA -0.194 nan 4.350 nan 0.000 0.191 48 E C 1.741 178.369 176.600 0.046 0.000 0.985 48 E CA 1.714 58.143 56.400 0.048 0.000 0.801 48 E CB 0.351 30.076 29.700 0.041 0.000 0.750 48 E HN -0.356 8.123 8.360 0.066 -0.080 0.452 49 K N -4.270 116.161 120.400 0.053 0.000 2.356 49 K HA 0.081 nan 4.320 nan 0.000 0.195 49 K C 0.544 177.180 176.600 0.060 0.000 1.037 49 K CA -0.478 55.838 56.287 0.049 0.000 1.014 49 K CB 0.982 33.509 32.500 0.045 0.000 0.815 49 K HN -0.627 7.924 8.250 0.059 -0.266 0.507 50 G N 1.143 109.994 108.800 0.084 0.000 2.298 50 G HA2 -0.372 nan 3.960 nan 0.000 0.287 50 G HA3 -0.372 nan 3.960 nan 0.000 0.287 50 G C -1.743 173.257 174.900 0.167 0.000 1.075 50 G CA 0.488 45.657 45.100 0.114 0.000 0.960 50 G HN -0.181 8.127 8.290 0.088 0.035 0.502 51 T N -5.927 108.720 114.554 0.156 0.000 2.901 51 T HA 0.885 nan 4.350 nan 0.000 0.293 51 T C -1.971 172.717 174.700 -0.019 0.000 1.084 51 T CA -2.273 59.898 62.100 0.118 0.000 1.008 51 T CB 3.596 72.489 68.868 0.041 0.000 1.170 51 T HN -0.603 7.712 8.240 0.126 0.000 0.509 52 V N -0.203 119.589 119.914 -0.203 0.000 2.577 52 V HA 0.587 nan 4.120 nan 0.000 0.303 52 V C -1.796 173.954 176.094 -0.573 0.000 1.042 52 V CA -0.685 61.243 62.300 -0.619 0.000 0.872 52 V CB 2.794 33.974 31.823 -1.072 0.000 0.998 52 V HN 0.174 8.303 8.190 -0.102 0.000 0.423 53 D N 6.186 126.248 120.400 -0.563 0.000 2.233 53 D HA 0.682 nan 4.640 nan 0.000 0.240 53 D C -1.323 174.572 176.300 -0.674 0.000 1.074 53 D CA -0.577 53.187 54.000 -0.393 0.000 0.838 53 D CB 2.875 43.633 40.800 -0.070 0.000 1.124 53 D HN 0.114 8.143 8.370 -0.569 0.000 0.475 54 F N 2.382 121.962 119.950 -0.617 0.000 2.436 54 F HA 0.561 nan 4.527 nan 0.000 0.340 54 F C -0.952 174.385 175.800 -0.771 0.000 1.113 54 F CA -1.059 56.550 58.000 -0.653 0.000 1.022 54 F CB 2.467 41.105 39.000 -0.604 0.000 1.128 54 F HN 0.844 8.983 8.300 -0.268 0.000 0.466 55 Y N 1.782 121.981 120.300 -0.168 0.000 2.331 55 Y HA 0.626 nan 4.550 nan 0.000 0.334 55 Y C -1.761 174.059 175.900 -0.133 0.000 0.960 55 Y CA -1.150 56.837 58.100 -0.188 0.000 1.130 55 Y CB 1.550 39.917 38.460 -0.155 0.000 1.164 55 Y HN 0.221 8.399 8.280 -0.170 0.000 0.458 56 F N -0.308 119.599 119.950 -0.071 0.000 2.745 56 F HA 0.702 nan 4.527 nan 0.000 0.316 56 F C -2.573 173.296 175.800 0.114 0.000 1.155 56 F CA -2.177 55.829 58.000 0.011 0.000 0.937 56 F CB 3.169 42.130 39.000 -0.064 0.000 1.361 56 F HN 0.751 8.679 8.300 -0.619 0.000 0.472 57 S N -2.136 113.882 115.700 0.530 0.000 2.542 57 S HA 0.841 nan 4.470 nan 0.000 0.293 57 S C -2.609 172.446 174.600 0.758 0.000 1.089 57 S CA -0.800 57.696 58.200 0.493 0.000 0.961 57 S CB 3.428 66.828 63.200 0.334 0.000 1.062 57 S HN 0.232 8.939 8.310 0.661 0.000 0.483 58 V N 1.101 121.423 119.914 0.680 0.000 3.048 58 V HA 0.447 nan 4.120 nan 0.000 0.303 58 V C -2.728 173.444 176.094 0.131 0.000 1.214 58 V CA -1.469 61.128 62.300 0.495 0.000 0.984 58 V CB 4.320 36.385 31.823 0.402 0.000 1.054 58 V HN 0.404 8.926 8.190 0.554 0.000 0.430 59 K N 6.901 127.090 120.400 -0.352 0.000 2.172 59 K HA 0.517 nan 4.320 nan 0.000 0.276 59 K C -1.537 174.922 176.600 -0.235 0.000 1.013 59 K CA -0.233 55.700 56.287 -0.591 0.000 0.913 59 K CB 1.171 33.007 32.500 -1.106 0.000 1.055 59 K HN 0.388 8.453 8.250 -0.308 0.000 0.461 60 R N 4.686 125.089 120.500 -0.162 0.000 2.522 60 R HA 0.168 nan 4.340 nan 0.000 0.283 60 R C -0.820 175.437 176.300 -0.071 0.000 1.074 60 R CA -0.877 55.176 56.100 -0.079 0.000 0.925 60 R CB 3.135 33.419 30.300 -0.026 0.000 1.205 60 R HN 0.667 8.725 8.270 -0.177 0.107 0.436 61 D N 6.998 127.363 120.400 -0.058 0.000 2.723 61 D HA -0.351 nan 4.640 nan 0.000 0.236 61 D C 0.154 176.421 176.300 -0.054 0.000 1.138 61 D CA 0.970 54.945 54.000 -0.042 0.000 0.676 61 D CB -0.998 39.788 40.800 -0.023 0.000 1.069 61 D HN 0.417 8.834 8.370 -0.056 -0.080 0.430 62 G N -4.399 104.347 108.800 -0.091 0.000 2.187 62 G HA2 -0.395 nan 3.960 nan 0.000 0.261 62 G HA3 -0.395 nan 3.960 nan 0.000 0.261 62 G C -0.473 174.358 174.900 -0.115 0.000 1.000 62 G CA 0.759 45.796 45.100 -0.105 0.000 0.718 62 G HN -0.081 8.452 8.290 -0.105 -0.305 0.519 63 K N -0.320 120.002 120.400 -0.131 0.000 2.427 63 K HA 0.295 nan 4.320 nan 0.000 0.252 63 K C -1.183 175.368 176.600 -0.083 0.000 0.931 63 K CA -1.825 54.427 56.287 -0.058 0.000 0.793 63 K CB 3.075 35.587 32.500 0.019 0.000 1.211 63 K HN -0.410 7.590 8.250 -0.135 0.169 0.426 64 W N 2.001 123.337 121.300 0.060 0.000 2.266 64 W HA 0.065 nan 4.660 nan 0.000 0.317 64 W C 0.153 176.713 176.519 0.069 0.000 1.310 64 W CA 0.376 57.761 57.345 0.067 0.000 1.207 64 W CB 0.628 30.116 29.460 0.046 0.000 1.199 64 W HN 0.289 8.645 8.180 0.293 0.000 0.544 65 K N 2.836 123.432 120.400 0.328 0.000 2.316 65 K HA 0.331 nan 4.320 nan 0.000 0.251 65 K C -1.229 175.485 176.600 0.191 0.000 0.934 65 K CA -2.284 54.126 56.287 0.205 0.000 0.802 65 K CB 2.377 34.957 32.500 0.133 0.000 1.171 65 K HN 0.616 9.089 8.250 0.371 0.000 0.426 66 N N 1.394 120.160 118.700 0.111 0.000 2.426 66 N HA 0.538 nan 4.740 nan 0.000 0.275 66 N C -0.495 174.980 175.510 -0.057 0.000 1.019 66 N CA -0.277 52.800 53.050 0.046 0.000 0.941 66 N CB 0.819 39.344 38.487 0.062 0.000 1.123 66 N HN 0.153 8.595 8.380 0.104 0.000 0.486 67 V N 4.035 123.787 119.914 -0.268 0.000 2.735 67 V HA 0.297 nan 4.120 nan 0.000 0.310 67 V C -1.880 173.811 176.094 -0.673 0.000 1.061 67 V CA -1.341 60.671 62.300 -0.480 0.000 0.913 67 V CB 3.652 35.041 31.823 -0.723 0.000 1.005 67 V HN 0.833 8.829 8.190 -0.325 0.000 0.428 68 H N 5.204 123.948 119.070 -0.543 0.000 2.538 68 H HA 0.648 nan 4.556 nan 0.000 0.353 68 H C -1.344 173.704 175.328 -0.468 0.000 1.109 68 H CA -1.100 54.576 56.048 -0.620 0.000 1.192 68 H CB 1.638 31.142 29.762 -0.429 0.000 1.555 68 H HN 0.079 8.221 8.280 -0.231 0.000 0.518 69 V N 7.441 126.776 119.914 -0.964 0.000 2.686 69 V HA 0.227 nan 4.120 nan 0.000 0.306 69 V C -2.114 173.626 176.094 -0.589 0.000 1.065 69 V CA -0.501 61.391 62.300 -0.680 0.000 0.894 69 V CB 3.946 35.538 31.823 -0.385 0.000 1.004 69 V HN 0.610 8.316 8.190 -0.806 0.000 0.424 70 K N 6.189 126.314 120.400 -0.459 0.000 2.206 70 K HA 0.721 nan 4.320 nan 0.000 0.264 70 K C -1.606 174.943 176.600 -0.086 0.000 0.967 70 K CA -1.229 54.926 56.287 -0.220 0.000 0.844 70 K CB 2.344 34.759 32.500 -0.142 0.000 1.099 70 K HN 0.332 8.331 8.250 -0.419 0.000 0.441 71 A N 5.637 128.453 122.820 -0.007 0.000 2.340 71 A HA 0.770 nan 4.320 nan 0.000 0.331 71 A C -1.512 176.171 177.584 0.165 0.000 1.140 71 A CA -1.869 50.215 52.037 0.078 0.000 0.801 71 A CB 2.994 22.064 19.000 0.116 0.000 1.234 71 A HN 0.713 8.843 8.150 -0.034 0.000 0.469 72 T N 2.915 117.588 114.554 0.198 0.000 2.807 72 T HA 0.473 nan 4.350 nan 0.000 0.279 72 T C -1.174 173.589 174.700 0.105 0.000 0.993 72 T CA -0.561 61.636 62.100 0.161 0.000 0.970 72 T CB 1.781 70.690 68.868 0.068 0.000 0.950 72 T HN 0.310 8.650 8.240 0.166 0.000 0.441 73 K N 5.959 126.329 120.400 -0.049 0.000 2.326 73 K HA 0.054 nan 4.320 nan 0.000 0.275 73 K C -0.657 175.807 176.600 -0.227 0.000 1.018 73 K CA 0.322 56.334 56.287 -0.459 0.000 0.962 73 K CB 0.987 33.211 32.500 -0.460 0.000 0.953 73 K HN 0.308 8.589 8.250 0.052 0.000 0.475 74 Q N 4.653 124.311 119.800 -0.237 0.000 2.204 74 Q HA 0.209 nan 4.340 nan 0.000 0.254 74 Q C 0.449 176.387 176.000 -0.104 0.000 0.981 74 Q CA -1.347 54.387 55.803 -0.115 0.000 0.897 74 Q CB 2.303 30.997 28.738 -0.073 0.000 1.273 74 Q HN 0.674 8.637 8.270 -0.352 0.095 0.464 75 D N 0.510 120.875 120.400 -0.059 0.000 2.221 75 D HA -0.245 nan 4.640 nan 0.000 0.204 75 D C 0.163 176.439 176.300 -0.040 0.000 0.982 75 D CA 2.698 56.672 54.000 -0.043 0.000 0.857 75 D CB -0.287 40.498 40.800 -0.024 0.000 0.934 75 D HN 0.691 9.034 8.370 -0.045 0.000 0.475 76 D N -4.981 115.395 120.400 -0.040 0.000 2.336 76 D HA -0.064 nan 4.640 nan 0.000 0.229 76 D C 0.761 177.038 176.300 -0.037 0.000 1.061 76 D CA -0.809 53.175 54.000 -0.027 0.000 0.875 76 D CB -0.928 39.864 40.800 -0.014 0.000 0.904 76 D HN -0.252 8.064 8.370 -0.043 0.028 0.525 77 G N -0.459 108.294 108.800 -0.078 0.000 2.205 77 G HA2 -0.356 nan 3.960 nan 0.000 0.261 77 G HA3 -0.356 nan 3.960 nan 0.000 0.261 77 G C -0.037 174.770 174.900 -0.154 0.000 0.980 77 G CA 0.515 45.554 45.100 -0.103 0.000 0.632 77 G HN 0.180 8.201 8.290 -0.092 0.214 0.533 78 T N -2.564 111.926 114.554 -0.107 0.000 2.770 78 T HA 0.401 nan 4.350 nan 0.000 0.281 78 T C -1.274 173.334 174.700 -0.154 0.000 0.981 78 T CA -1.046 61.047 62.100 -0.011 0.000 0.955 78 T CB 1.913 70.811 68.868 0.049 0.000 1.060 78 T HN -0.565 7.846 8.240 -0.079 -0.219 0.531 79 Y N -2.358 118.036 120.300 0.157 0.000 2.462 79 Y HA 0.670 nan 4.550 nan 0.000 0.346 79 Y C -0.842 175.131 175.900 0.122 0.000 0.976 79 Y CA -1.191 57.001 58.100 0.153 0.000 1.044 79 Y CB 3.659 42.255 38.460 0.225 0.000 1.230 79 Y HN 0.179 8.714 8.280 0.425 0.000 0.455 80 V N -3.322 116.717 119.914 0.208 0.000 2.628 80 V HA 0.959 nan 4.120 nan 0.000 0.306 80 V C -2.216 173.935 176.094 0.094 0.000 1.045 80 V CA -3.399 58.976 62.300 0.126 0.000 0.905 80 V CB 2.161 34.026 31.823 0.070 0.000 0.997 80 V HN 0.611 8.917 8.190 0.192 0.000 0.436 81 A N 2.734 125.587 122.820 0.055 0.000 2.574 81 A HA 0.593 nan 4.320 nan 0.000 0.297 81 A C -3.034 174.566 177.584 0.027 0.000 1.062 81 A CA -0.373 51.667 52.037 0.005 0.000 0.686 81 A CB 3.713 22.661 19.000 -0.086 0.000 1.285 81 A HN 0.129 8.320 8.150 0.068 0.000 0.403 82 D N 1.190 121.600 120.400 0.017 0.000 2.280 82 D HA 0.366 nan 4.640 nan 0.000 0.236 82 D C -1.518 174.840 176.300 0.097 0.000 1.082 82 D CA -0.728 53.295 54.000 0.038 0.000 0.834 82 D CB 1.596 42.401 40.800 0.008 0.000 1.100 82 D HN 0.350 8.714 8.370 -0.011 0.000 0.486 83 Y N 7.039 127.313 120.300 -0.043 0.000 2.264 83 Y HA 0.090 nan 4.550 nan 0.000 0.315 83 Y C -1.054 174.827 175.900 -0.031 0.000 1.262 83 Y CA 0.386 58.447 58.100 -0.066 0.000 1.176 83 Y CB 2.080 40.478 38.460 -0.104 0.000 1.283 83 Y HN 0.289 8.629 8.280 0.100 0.000 0.405 84 E N 3.590 123.452 120.200 -0.565 0.000 2.269 84 E HA -0.335 nan 4.350 nan 0.000 0.223 84 E C -0.337 176.197 176.600 -0.110 0.000 1.244 84 E CA 0.952 57.108 56.400 -0.407 0.000 0.713 84 E CB -1.157 28.181 29.700 -0.603 0.000 1.178 84 E HN 0.610 8.652 8.360 -0.529 0.000 0.370 85 G N -4.314 104.444 108.800 -0.070 0.000 2.409 85 G HA2 -0.290 nan 3.960 nan 0.000 0.421 85 G HA3 -0.290 nan 3.960 nan 0.000 0.421 85 G C -2.162 172.755 174.900 0.027 0.000 1.259 85 G CA -0.614 44.480 45.100 -0.010 0.000 1.011 85 G HN -0.383 7.846 8.290 -0.097 0.003 0.497 86 Q N 0.408 120.230 119.800 0.036 0.000 2.214 86 Q HA 0.543 nan 4.340 nan 0.000 0.251 86 Q C -0.828 175.215 176.000 0.071 0.000 0.936 86 Q CA -0.958 54.872 55.803 0.045 0.000 0.894 86 Q CB 2.384 31.138 28.738 0.026 0.000 1.252 86 Q HN -0.130 8.156 8.270 0.027 0.000 0.448 87 N N -0.595 118.152 118.700 0.079 0.000 2.235 87 N HA 0.669 nan 4.740 nan 0.000 0.293 87 N C -2.094 173.467 175.510 0.086 0.000 1.083 87 N CA -0.211 52.895 53.050 0.092 0.000 0.801 87 N CB 4.102 42.675 38.487 0.142 0.000 1.559 87 N HN -0.162 8.259 8.380 0.070 0.000 0.472 88 V N 1.981 121.935 119.914 0.067 0.000 2.407 88 V HA 0.637 nan 4.120 nan 0.000 0.291 88 V C -1.993 174.165 176.094 0.107 0.000 1.018 88 V CA -1.036 61.314 62.300 0.083 0.000 0.842 88 V CB 1.864 33.703 31.823 0.026 0.000 0.996 88 V HN 0.564 8.771 8.190 0.029 0.000 0.426 89 F N 10.184 130.154 119.950 0.033 0.000 2.427 89 F HA 0.741 nan 4.527 nan 0.000 0.346 89 F C -2.692 173.187 175.800 0.131 0.000 1.120 89 F CA -1.894 56.137 58.000 0.051 0.000 1.033 89 F CB 3.679 42.724 39.000 0.074 0.000 1.126 89 F HN 1.043 9.450 8.300 0.355 0.106 0.462 90 K N 8.021 128.244 120.400 -0.295 0.000 2.413 90 K HA 0.476 nan 4.320 nan 0.000 0.257 90 K C -2.002 174.458 176.600 -0.233 0.000 0.946 90 K CA -2.397 53.818 56.287 -0.119 0.000 0.823 90 K CB 2.712 35.193 32.500 -0.032 0.000 1.109 90 K HN 0.812 8.746 8.250 -0.528 0.000 0.427 91 I N 6.875 127.421 120.570 -0.040 0.000 2.379 91 I HA 0.082 nan 4.170 nan 0.000 0.290 91 I C 0.029 176.162 176.117 0.027 0.000 1.063 91 I CA 0.857 62.148 61.300 -0.015 0.000 1.351 91 I CB -0.133 37.943 38.000 0.126 0.000 1.410 91 I HN 0.387 8.669 8.210 0.120 0.000 0.505 92 V N 8.060 127.986 119.914 0.019 0.000 2.725 92 V HA 0.005 nan 4.120 nan 0.000 0.247 92 V C -0.031 176.111 176.094 0.079 0.000 1.058 92 V CA 0.860 63.188 62.300 0.048 0.000 1.080 92 V CB 0.189 32.037 31.823 0.041 0.000 0.713 92 V HN 0.474 8.661 8.190 -0.005 0.000 0.465 93 S N -1.579 114.182 115.700 0.101 0.000 2.535 93 S HA 0.197 nan 4.470 nan 0.000 0.272 93 S C -2.947 171.644 174.600 -0.014 0.000 1.149 93 S CA -0.103 58.188 58.200 0.152 0.000 0.888 93 S CB 2.621 66.028 63.200 0.344 0.000 1.110 93 S HN -0.597 7.763 8.310 0.083 0.000 0.463 94 L N 3.735 124.899 121.223 -0.098 0.000 2.505 94 L HA 0.813 nan 4.340 nan 0.000 0.259 94 L C -1.974 174.812 176.870 -0.139 0.000 0.952 94 L CA -0.600 54.079 54.840 -0.268 0.000 0.840 94 L CB 3.905 45.906 42.059 -0.096 0.000 1.358 94 L HN 0.068 8.320 8.230 0.037 0.000 0.409 95 S N 4.071 119.696 115.700 -0.125 0.000 2.727 95 S HA 0.362 nan 4.470 nan 0.000 0.278 95 S C -0.729 173.933 174.600 0.103 0.000 1.186 95 S CA -0.695 57.550 58.200 0.074 0.000 0.836 95 S CB 1.696 65.046 63.200 0.249 0.000 1.186 95 S HN 0.235 8.436 8.310 -0.181 0.000 0.499 96 R N -1.406 119.144 120.500 0.084 0.000 2.241 96 R HA -0.151 nan 4.340 nan 0.000 0.224 96 R C 0.303 176.599 176.300 -0.007 0.000 1.101 96 R CA 2.378 58.504 56.100 0.042 0.000 0.995 96 R CB -0.140 30.170 30.300 0.016 0.000 0.870 96 R HN 0.454 8.773 8.270 0.081 0.000 0.463 97 T N -9.330 105.264 114.554 0.066 0.000 2.958 97 T HA 0.392 nan 4.350 nan 0.000 0.256 97 T C -0.921 173.864 174.700 0.141 0.000 0.983 97 T CA -0.182 61.915 62.100 -0.005 0.000 0.924 97 T CB 1.959 70.838 68.868 0.018 0.000 1.136 97 T HN -0.564 7.722 8.240 0.160 0.049 0.506 98 H N 0.098 119.313 119.070 0.241 0.000 2.946 98 H HA 0.955 nan 4.556 nan 0.000 0.365 98 H C -3.108 172.533 175.328 0.522 0.000 1.197 98 H CA -1.837 54.444 56.048 0.389 0.000 1.131 98 H CB 3.178 33.067 29.762 0.212 0.000 1.849 98 H HN -0.555 7.908 8.280 0.305 0.000 0.555 99 L N -0.273 121.145 121.223 0.325 0.000 2.516 99 L HA 0.516 nan 4.340 nan 0.000 0.267 99 L C -2.675 174.386 176.870 0.318 0.000 0.957 99 L CA -0.561 54.375 54.840 0.160 0.000 0.860 99 L CB 3.151 45.285 42.059 0.126 0.000 1.265 99 L HN -0.008 8.550 8.230 0.547 0.000 0.403 100 V N 7.382 127.431 119.914 0.226 0.000 2.448 100 V HA 0.773 nan 4.120 nan 0.000 0.295 100 V C -2.107 174.055 176.094 0.114 0.000 1.025 100 V CA -1.726 60.697 62.300 0.205 0.000 0.859 100 V CB 2.429 34.371 31.823 0.200 0.000 0.988 100 V HN 0.841 9.103 8.190 0.120 0.000 0.431 101 A N 6.442 129.313 122.820 0.085 0.000 2.566 101 A HA 0.874 nan 4.320 nan 0.000 0.292 101 A C -3.011 174.536 177.584 -0.062 0.000 1.112 101 A CA -1.485 50.481 52.037 -0.119 0.000 0.707 101 A CB 3.665 22.408 19.000 -0.428 0.000 1.302 101 A HN 0.526 8.756 8.150 0.133 0.000 0.409 102 H N 0.591 119.496 119.070 -0.275 0.000 2.609 102 H HA 0.535 nan 4.556 nan 0.000 0.344 102 H C -2.299 172.913 175.328 -0.192 0.000 1.040 102 H CA -2.238 53.709 56.048 -0.168 0.000 1.216 102 H CB 2.851 32.546 29.762 -0.112 0.000 1.529 102 H HN 0.363 8.476 8.280 -0.278 0.000 0.519 103 N N 6.572 125.096 118.700 -0.293 0.000 2.314 103 N HA 0.565 nan 4.740 nan 0.000 0.294 103 N C -2.009 173.315 175.510 -0.311 0.000 1.029 103 N CA -0.945 51.966 53.050 -0.231 0.000 0.845 103 N CB 3.747 42.265 38.487 0.052 0.000 1.321 103 N HN 0.566 8.791 8.380 -0.074 0.111 0.481 104 I N 4.411 124.823 120.570 -0.264 0.000 2.354 104 I HA 0.383 nan 4.170 nan 0.000 0.292 104 I C -2.124 173.940 176.117 -0.089 0.000 0.989 104 I CA -1.007 60.187 61.300 -0.176 0.000 1.188 104 I CB 1.671 39.584 38.000 -0.145 0.000 1.342 104 I HN 0.806 8.893 8.210 -0.206 0.000 0.457 105 N N 6.929 125.570 118.700 -0.098 0.000 2.321 105 N HA 0.636 nan 4.740 nan 0.000 0.299 105 N C -2.298 173.205 175.510 -0.011 0.000 1.048 105 N CA -0.961 52.066 53.050 -0.038 0.000 0.836 105 N CB 3.847 42.268 38.487 -0.111 0.000 1.269 105 N HN 0.580 8.884 8.380 -0.127 0.000 0.486 106 V N 5.181 125.109 119.914 0.022 0.000 2.407 106 V HA 0.555 nan 4.120 nan 0.000 0.291 106 V C -1.188 174.924 176.094 0.030 0.000 1.018 106 V CA -1.737 60.576 62.300 0.020 0.000 0.842 106 V CB 1.705 33.537 31.823 0.015 0.000 0.996 106 V HN 0.470 8.683 8.190 0.039 0.000 0.426 107 D N 6.221 126.643 120.400 0.036 0.000 2.447 107 D HA 0.095 nan 4.640 nan 0.000 0.265 107 D C 0.913 177.199 176.300 -0.023 0.000 1.250 107 D CA -0.820 53.193 54.000 0.022 0.000 1.046 107 D CB 1.306 42.137 40.800 0.050 0.000 1.095 107 D HN 0.501 8.896 8.370 0.041 0.000 0.555 108 K N -2.269 118.069 120.400 -0.102 0.000 2.616 108 K HA -0.199 nan 4.320 nan 0.000 0.192 108 K C 0.144 176.553 176.600 -0.317 0.000 1.031 108 K CA 2.095 58.254 56.287 -0.212 0.000 1.004 108 K CB -1.453 30.873 32.500 -0.290 0.000 0.810 108 K HN 0.443 8.636 8.250 -0.094 0.000 0.497 109 H N -3.191 115.878 119.070 -0.002 0.000 3.233 109 H HA 0.140 nan 4.556 nan 0.000 0.263 109 H C -0.076 175.252 175.328 -0.000 0.000 1.168 109 H CA -0.332 55.715 56.048 -0.002 0.000 1.159 109 H CB 1.009 30.770 29.762 -0.001 0.000 1.593 109 H HN -0.276 8.162 8.280 0.021 -0.145 0.580 110 G N -0.465 108.387 108.800 0.087 0.000 2.159 110 G HA2 -0.497 nan 3.960 nan 0.000 0.256 110 G HA3 -0.497 nan 3.960 nan 0.000 0.256 110 G C -1.159 173.772 174.900 0.050 0.000 0.977 110 G CA 0.199 45.333 45.100 0.055 0.000 0.652 110 G HN 0.117 8.333 8.290 0.049 0.104 0.531 111 Q N 0.820 120.659 119.800 0.066 0.000 2.288 111 Q HA 0.070 nan 4.340 nan 0.000 0.258 111 Q C -1.189 174.828 176.000 0.028 0.000 0.957 111 Q CA -0.340 55.490 55.803 0.045 0.000 0.919 111 Q CB 1.599 30.370 28.738 0.056 0.000 1.185 111 Q HN -0.546 7.973 8.270 0.096 -0.192 0.408 112 T N 6.392 120.954 114.554 0.012 0.000 2.829 112 T HA 0.504 nan 4.350 nan 0.000 0.282 112 T C -0.671 174.018 174.700 -0.018 0.000 0.990 112 T CA -1.378 60.721 62.100 -0.002 0.000 1.028 112 T CB 1.187 70.055 68.868 -0.001 0.000 0.951 112 T HN 0.327 8.574 8.240 0.012 0.000 0.460 113 T N 10.857 125.383 114.554 -0.046 0.000 2.921 113 T HA 0.399 nan 4.350 nan 0.000 0.297 113 T C -1.806 172.835 174.700 -0.100 0.000 1.013 113 T CA -0.313 61.741 62.100 -0.077 0.000 0.990 113 T CB 2.899 71.690 68.868 -0.128 0.000 1.023 113 T HN 0.673 8.880 8.240 -0.054 0.000 0.447 114 E N 4.417 124.583 120.200 -0.056 0.000 2.183 114 E HA 0.947 nan 4.350 nan 0.000 0.271 114 E C -1.713 174.872 176.600 -0.024 0.000 0.919 114 E CA -1.295 55.104 56.400 -0.001 0.000 0.781 114 E CB 2.850 32.628 29.700 0.130 0.000 1.140 114 E HN 0.117 8.451 8.360 -0.042 0.000 0.402 115 L N 2.190 123.401 121.223 -0.020 0.000 2.354 115 L HA 0.730 nan 4.340 nan 0.000 0.264 115 L C -1.329 175.583 176.870 0.070 0.000 1.008 115 L CA -0.946 53.875 54.840 -0.032 0.000 0.819 115 L CB 3.662 45.628 42.059 -0.155 0.000 1.339 115 L HN 0.792 9.007 8.230 -0.026 0.000 0.420 116 T N -1.898 112.674 114.554 0.031 0.000 2.893 116 T HA 0.779 nan 4.350 nan 0.000 0.291 116 T C -1.142 173.556 174.700 -0.003 0.000 1.028 116 T CA -2.263 59.855 62.100 0.031 0.000 0.995 116 T CB 2.981 71.838 68.868 -0.018 0.000 1.051 116 T HN 0.441 8.678 8.240 -0.004 0.000 0.470 117 G N 0.238 109.034 108.800 -0.006 0.000 2.733 117 G HA2 0.858 nan 3.960 nan 0.000 0.297 117 G HA3 0.858 nan 3.960 nan 0.000 0.297 117 G C -3.741 170.979 174.900 -0.300 0.000 1.422 117 G CA -0.085 44.893 45.100 -0.204 0.000 0.942 117 G HN 0.135 8.449 8.290 0.039 0.000 0.510 118 L N 1.691 122.579 121.223 -0.558 0.000 2.356 118 L HA 1.029 nan 4.340 nan 0.000 0.277 118 L C -2.542 173.937 176.870 -0.652 0.000 0.996 118 L CA -1.778 52.875 54.840 -0.312 0.000 0.822 118 L CB 2.984 45.019 42.059 -0.041 0.000 1.256 118 L HN 0.610 8.454 8.230 -0.644 0.000 0.413 119 F N 5.901 125.923 119.950 0.120 0.000 2.577 119 F HA 0.750 nan 4.527 nan 0.000 0.318 119 F C -2.003 174.025 175.800 0.381 0.000 1.065 119 F CA -1.637 56.467 58.000 0.174 0.000 0.929 119 F CB 3.962 43.045 39.000 0.139 0.000 1.237 119 F HN 0.452 8.917 8.300 0.274 0.000 0.468 120 V N -0.243 119.979 119.914 0.514 0.000 2.876 120 V HA 0.663 nan 4.120 nan 0.000 0.312 120 V C -2.385 173.717 176.094 0.012 0.000 1.085 120 V CA -2.867 59.601 62.300 0.281 0.000 0.945 120 V CB 4.262 36.148 31.823 0.104 0.000 1.017 120 V HN 0.704 9.178 8.190 0.473 0.000 0.428 121 K N 5.280 125.336 120.400 -0.572 0.000 2.143 121 K HA 0.462 nan 4.320 nan 0.000 0.272 121 K C -0.856 175.482 176.600 -0.436 0.000 1.001 121 K CA -1.226 54.463 56.287 -0.997 0.000 0.915 121 K CB 1.733 33.327 32.500 -1.511 0.000 1.047 121 K HN 0.141 8.015 8.250 -0.458 0.102 0.458 122 L N 5.238 126.269 121.223 -0.320 0.000 2.268 122 L HA 0.058 nan 4.340 nan 0.000 0.289 122 L C -1.067 175.703 176.870 -0.168 0.000 1.064 122 L CA -0.875 53.864 54.840 -0.167 0.000 0.824 122 L CB -0.007 41.999 42.059 -0.087 0.000 1.202 122 L HN 0.117 8.130 8.230 -0.362 0.000 0.433 123 N N 4.760 123.375 118.700 -0.142 0.000 2.426 123 N HA 0.103 nan 4.740 nan 0.000 0.257 123 N C -1.053 174.415 175.510 -0.071 0.000 1.002 123 N CA -0.260 52.724 53.050 -0.109 0.000 0.942 123 N CB 1.296 39.721 38.487 -0.103 0.000 1.112 123 N HN 0.218 8.519 8.380 -0.131 0.000 0.499 124 V N 0.901 120.784 119.914 -0.052 0.000 2.334 124 V HA 0.310 nan 4.120 nan 0.000 0.281 124 V C -0.450 175.636 176.094 -0.013 0.000 1.016 124 V CA -1.913 60.366 62.300 -0.036 0.000 0.832 124 V CB 0.093 31.897 31.823 -0.032 0.000 0.999 124 V HN 0.234 8.394 8.190 -0.050 0.000 0.439 125 E N 7.417 127.611 120.200 -0.009 0.000 2.349 125 E HA 0.144 nan 4.350 nan 0.000 0.265 125 E C 0.894 177.512 176.600 0.030 0.000 1.064 125 E CA -0.512 55.892 56.400 0.007 0.000 0.886 125 E CB 1.854 31.556 29.700 0.003 0.000 1.036 125 E HN 0.225 8.574 8.360 -0.019 0.000 0.413 126 D N 3.130 123.554 120.400 0.040 0.000 2.104 126 D HA -0.308 nan 4.640 nan 0.000 0.194 126 D C 1.393 177.737 176.300 0.073 0.000 0.994 126 D CA 3.570 57.608 54.000 0.062 0.000 0.830 126 D CB -0.229 40.602 40.800 0.052 0.000 0.959 126 D HN 0.477 8.865 8.370 0.031 0.000 0.452 127 E N -1.660 118.572 120.200 0.054 0.000 2.204 127 E HA -0.281 nan 4.350 nan 0.000 0.194 127 E C 1.479 178.117 176.600 0.063 0.000 0.989 127 E CA 2.979 59.412 56.400 0.056 0.000 0.824 127 E CB -0.755 28.968 29.700 0.038 0.000 0.756 127 E HN 0.325 8.709 8.360 0.041 0.000 0.477 128 D N 0.760 121.190 120.400 0.051 0.000 2.149 128 D HA -0.186 nan 4.640 nan 0.000 0.201 128 D C 2.311 178.656 176.300 0.076 0.000 0.972 128 D CA 2.707 56.734 54.000 0.044 0.000 0.835 128 D CB -0.530 40.276 40.800 0.010 0.000 0.966 128 D HN -0.761 7.609 8.370 0.041 0.024 0.476 129 L N -0.553 120.727 121.223 0.095 0.000 2.046 129 L HA -0.387 nan 4.340 nan 0.000 0.208 129 L C 1.952 178.990 176.870 0.279 0.000 1.077 129 L CA 3.270 58.207 54.840 0.163 0.000 0.747 129 L CB -0.049 42.137 42.059 0.212 0.000 0.896 129 L HN -0.301 7.976 8.230 0.078 0.000 0.432 130 E N -0.717 119.620 120.200 0.229 0.000 2.110 130 E HA -0.351 nan 4.350 nan 0.000 0.193 130 E C 2.137 178.844 176.600 0.178 0.000 0.988 130 E CA 2.920 59.456 56.400 0.227 0.000 0.804 130 E CB -0.608 29.177 29.700 0.141 0.000 0.745 130 E HN -0.128 8.263 8.360 0.170 0.071 0.458 131 K N -0.657 119.819 120.400 0.127 0.000 2.057 131 K HA -0.306 nan 4.320 nan 0.000 0.207 131 K C 2.463 179.112 176.600 0.082 0.000 1.049 131 K CA 3.186 59.525 56.287 0.086 0.000 0.931 131 K CB -0.170 32.369 32.500 0.065 0.000 0.714 131 K HN -0.465 7.778 8.250 0.119 0.079 0.440 132 F N 1.231 121.147 119.950 -0.056 0.000 2.102 132 F HA -0.391 nan 4.527 nan 0.000 0.298 132 F C 1.216 176.937 175.800 -0.131 0.000 1.105 132 F CA 3.249 61.151 58.000 -0.163 0.000 1.239 132 F CB -0.009 38.793 39.000 -0.329 0.000 0.991 132 F HN -0.362 8.060 8.300 0.203 0.000 0.474 133 W N -2.315 118.914 121.300 -0.117 0.000 2.381 133 W HA -0.513 nan 4.660 nan 0.000 0.301 133 W C 1.749 178.147 176.519 -0.202 0.000 1.205 133 W CA 2.654 59.863 57.345 -0.228 0.000 1.285 133 W CB -0.038 29.409 29.460 -0.022 0.000 1.133 133 W HN 0.089 8.381 8.180 0.186 0.000 0.521 134 K N -0.496 119.965 120.400 0.102 0.000 2.057 134 K HA -0.339 nan 4.320 nan 0.000 0.207 134 K C 2.187 178.771 176.600 -0.027 0.000 1.049 134 K CA 2.574 58.885 56.287 0.040 0.000 0.931 134 K CB -0.726 31.799 32.500 0.042 0.000 0.714 134 K HN -0.164 8.167 8.250 0.136 0.000 0.440 135 L N -2.085 119.090 121.223 -0.079 0.000 2.046 135 L HA -0.329 nan 4.340 nan 0.000 0.208 135 L C 1.834 178.610 176.870 -0.157 0.000 1.077 135 L CA 3.557 58.333 54.840 -0.107 0.000 0.747 135 L CB -0.377 41.615 42.059 -0.112 0.000 0.896 135 L HN -0.194 7.993 8.230 -0.072 0.000 0.432 136 T N 1.040 115.417 114.554 -0.295 0.000 2.788 136 T HA -0.399 nan 4.350 nan 0.000 0.268 136 T C 1.856 176.507 174.700 -0.082 0.000 1.044 136 T CA 5.170 67.106 62.100 -0.274 0.000 1.139 136 T CB -0.589 67.959 68.868 -0.533 0.000 0.867 136 T HN -0.015 7.902 8.240 -0.425 0.069 0.454 137 E N -0.243 119.941 120.200 -0.027 0.000 2.152 137 E HA -0.279 nan 4.350 nan 0.000 0.192 137 E C 2.708 179.300 176.600 -0.012 0.000 0.983 137 E CA 2.763 59.163 56.400 0.001 0.000 0.818 137 E CB -0.687 29.023 29.700 0.016 0.000 0.758 137 E HN -0.247 8.099 8.360 -0.023 0.000 0.467 138 D N 2.193 122.579 120.400 -0.023 0.000 2.149 138 D HA -0.189 nan 4.640 nan 0.000 0.198 138 D C 1.540 177.829 176.300 -0.019 0.000 0.990 138 D CA 2.643 56.631 54.000 -0.019 0.000 0.839 138 D CB -0.291 40.495 40.800 -0.023 0.000 0.948 138 D HN -0.039 8.233 8.370 -0.032 0.079 0.460 139 K N -4.382 116.002 120.400 -0.028 0.000 2.458 139 K HA 0.151 nan 4.320 nan 0.000 0.194 139 K C 0.796 177.389 176.600 -0.011 0.000 1.024 139 K CA -1.057 55.218 56.287 -0.021 0.000 1.108 139 K CB -0.048 32.434 32.500 -0.029 0.000 0.846 139 K HN -0.638 7.573 8.250 -0.042 0.014 0.518 140 G N -0.021 108.774 108.800 -0.008 0.000 2.221 140 G HA2 -0.362 nan 3.960 nan 0.000 0.265 140 G HA3 -0.362 nan 3.960 nan 0.000 0.265 140 G C -0.321 174.584 174.900 0.008 0.000 1.041 140 G CA 0.546 45.646 45.100 0.000 0.000 0.807 140 G HN -0.180 7.891 8.290 -0.011 0.212 0.502 141 I N -0.320 120.255 120.570 0.010 0.000 2.342 141 I HA -0.119 nan 4.170 nan 0.000 0.291 141 I C -0.586 175.562 176.117 0.051 0.000 1.010 141 I CA -0.123 61.193 61.300 0.026 0.000 1.308 141 I CB 0.673 38.683 38.000 0.017 0.000 1.400 141 I HN -0.396 7.814 8.210 -0.001 0.000 0.488 142 D N 6.340 126.772 120.400 0.055 0.000 2.382 142 D HA -0.013 nan 4.640 nan 0.000 0.245 142 D C 0.946 177.311 176.300 0.109 0.000 1.120 142 D CA -0.030 54.006 54.000 0.061 0.000 0.890 142 D CB 1.676 42.502 40.800 0.043 0.000 1.201 142 D HN 0.195 8.593 8.370 0.047 0.000 0.433 143 K N 3.821 124.289 120.400 0.113 0.000 2.211 143 K HA -0.323 nan 4.320 nan 0.000 0.204 143 K C 1.546 178.248 176.600 0.169 0.000 1.047 143 K CA 2.907 59.303 56.287 0.183 0.000 0.935 143 K CB 0.101 32.618 32.500 0.028 0.000 0.728 143 K HN 0.523 8.811 8.250 0.064 0.000 0.452 144 K N -3.455 117.002 120.400 0.096 0.000 2.486 144 K HA -0.103 nan 4.320 nan 0.000 0.194 144 K C 0.824 177.476 176.600 0.087 0.000 1.033 144 K CA 1.355 57.689 56.287 0.079 0.000 1.004 144 K CB -0.933 31.592 32.500 0.042 0.000 0.798 144 K HN -0.465 8.080 8.250 0.070 -0.252 0.495 145 N N -0.196 118.567 118.700 0.105 0.000 2.378 145 N HA 0.058 nan 4.740 nan 0.000 0.243 145 N C -1.769 173.819 175.510 0.130 0.000 1.137 145 N CA -0.089 53.019 53.050 0.096 0.000 0.862 145 N CB 0.787 39.319 38.487 0.076 0.000 1.116 145 N HN -0.165 8.081 8.380 0.118 0.205 0.499 146 V N -4.030 115.983 119.914 0.165 0.000 2.709 146 V HA 0.274 nan 4.120 nan 0.000 0.308 146 V C -1.375 174.811 176.094 0.153 0.000 1.062 146 V CA -0.681 61.738 62.300 0.199 0.000 0.901 146 V CB 2.394 34.388 31.823 0.285 0.000 1.003 146 V HN -0.795 7.409 8.190 0.163 0.084 0.425 147 V N 4.002 123.996 119.914 0.135 0.000 2.472 147 V HA 0.207 nan 4.120 nan 0.000 0.290 147 V C -0.847 175.264 176.094 0.028 0.000 1.037 147 V CA -0.725 61.569 62.300 -0.011 0.000 0.908 147 V CB 0.952 32.642 31.823 -0.223 0.000 0.985 147 V HN 0.172 8.486 8.190 0.207 0.000 0.454 148 N N 4.107 122.782 118.700 -0.042 0.000 2.469 148 N HA 0.102 nan 4.740 nan 0.000 0.239 148 N C 0.376 175.856 175.510 -0.050 0.000 1.053 148 N CA -0.320 52.741 53.050 0.019 0.000 0.937 148 N CB 0.696 39.199 38.487 0.027 0.000 1.163 148 N HN 0.266 8.601 8.380 -0.075 0.000 0.509 149 F N 4.927 124.841 119.950 -0.059 0.000 2.293 149 F HA -0.197 nan 4.527 nan 0.000 0.297 149 F C 1.575 177.350 175.800 -0.041 0.000 1.089 149 F CA 2.744 60.712 58.000 -0.052 0.000 1.377 149 F CB 0.081 39.038 39.000 -0.071 0.000 1.051 149 F HN 0.119 8.694 8.300 0.459 0.000 0.511 150 L N -0.449 120.851 121.223 0.129 0.000 2.012 150 L HA -0.299 nan 4.340 nan 0.000 0.210 150 L C 1.581 178.488 176.870 0.062 0.000 1.073 150 L CA 3.061 57.941 54.840 0.066 0.000 0.748 150 L CB -0.654 41.423 42.059 0.031 0.000 0.891 150 L HN -0.152 8.159 8.230 0.136 0.000 0.431 151 E N -3.647 116.597 120.200 0.072 0.000 2.274 151 E HA -0.251 nan 4.350 nan 0.000 0.194 151 E C 2.882 179.586 176.600 0.172 0.000 0.996 151 E CA 3.079 59.566 56.400 0.144 0.000 0.840 151 E CB -1.359 28.399 29.700 0.097 0.000 0.772 151 E HN 0.553 8.947 8.360 0.056 0.000 0.491 152 N N 0.146 118.874 118.700 0.046 0.000 2.106 152 N HA -0.180 nan 4.740 nan 0.000 0.188 152 N C 2.838 178.353 175.510 0.008 0.000 1.029 152 N CA 2.744 55.798 53.050 0.006 0.000 0.848 152 N CB -0.363 38.071 38.487 -0.090 0.000 1.007 152 N HN -0.620 7.643 8.380 0.012 0.125 0.423 153 E N 0.227 120.429 120.200 0.003 0.000 2.153 153 E HA -0.250 nan 4.350 nan 0.000 0.194 153 E C 1.195 177.770 176.600 -0.042 0.000 0.988 153 E CA 2.615 58.999 56.400 -0.028 0.000 0.811 153 E CB -0.099 29.599 29.700 -0.004 0.000 0.746 153 E HN -0.365 8.009 8.360 0.024 0.000 0.466 154 D N -3.333 117.040 120.400 -0.046 0.000 2.347 154 D HA 0.022 nan 4.640 nan 0.000 0.215 154 D C -0.631 175.384 176.300 -0.476 0.000 0.976 154 D CA 1.801 55.672 54.000 -0.216 0.000 0.884 154 D CB 0.273 40.912 40.800 -0.268 0.000 0.915 154 D HN -0.474 7.803 8.370 0.012 0.100 0.526 155 H N -1.848 117.195 119.070 -0.045 0.000 2.511 155 H HA 0.284 nan 4.556 nan 0.000 0.228 155 H C -2.224 173.077 175.328 -0.045 0.000 1.424 155 H CA -2.384 53.638 56.048 -0.044 0.000 1.321 155 H CB 0.501 30.232 29.762 -0.052 0.000 1.720 155 H HN -0.574 7.545 8.280 0.038 0.184 0.512 156 P HA 0.118 nan 4.420 nan 0.000 0.302 156 P C -1.224 176.069 177.300 -0.011 0.000 1.301 156 P CA -0.011 63.024 63.100 -0.109 0.000 0.745 156 P CB 1.550 33.134 31.700 -0.193 0.000 1.331 157 H N 0.000 119.062 119.070 -0.013 0.000 2.539 157 H HA 0.000 nan 4.556 nan 0.000 0.296 157 H CA 0.000 56.062 56.048 0.023 0.000 1.023 157 H CB 0.000 29.773 29.762 0.018 0.000 1.292 157 H HN 0.000 8.026 8.280 -0.423 0.000 0.496