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 1ib5_1_A DATA FIRST_RESID 1 DATA SEQUENCE QDLTVKMTDL QTGKPVGTIE LSQNKYGVVF IPELADLTPG MHGFHIHQNG DATA SEQUENCE ScASSEKDGK VVLGGAAGGH YDPEHTNKHG FPYTDDNHKG DLPALFVSAN DATA SEQUENCE GLATNPVLAP RLTLKELKGH AIMIHAGGDN HSDMPKALGG GGARVAcGVI DATA SEQUENCE Q 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.988 176.000 -0.020 0.000 1.003 1 Q CA 0.000 55.794 55.803 -0.014 0.000 1.022 1 Q CB 0.000 28.729 28.738 -0.015 0.000 1.108 2 D N 1.043 121.431 120.400 -0.019 0.000 2.313 2 D HA 0.433 5.073 4.640 0.000 0.000 0.247 2 D C -0.488 175.799 176.300 -0.021 0.000 1.094 2 D CA 0.076 54.060 54.000 -0.026 0.000 0.925 2 D CB 1.133 41.920 40.800 -0.021 0.000 1.188 2 D HN 0.017 nan 8.370 nan 0.000 0.430 3 L N 0.835 122.042 121.223 -0.027 0.000 2.334 3 L HA 0.523 4.863 4.340 0.000 0.000 0.273 3 L C -0.064 176.807 176.870 0.001 0.000 1.013 3 L CA -0.727 54.105 54.840 -0.013 0.000 0.816 3 L CB 1.862 43.912 42.059 -0.016 0.000 1.278 3 L HN 0.456 nan 8.230 nan 0.000 0.431 4 T N -0.244 114.317 114.554 0.012 0.000 2.792 4 T HA 0.654 5.004 4.350 0.000 0.000 0.280 4 T C -0.543 174.177 174.700 0.033 0.000 0.990 4 T CA -0.709 61.406 62.100 0.024 0.000 0.960 4 T CB 1.787 70.665 68.868 0.017 0.000 0.939 4 T HN 0.160 nan 8.240 nan 0.000 0.439 5 V N 3.632 123.577 119.914 0.052 0.000 2.444 5 V HA 0.399 4.519 4.120 0.000 0.000 0.294 5 V C 0.051 176.175 176.094 0.050 0.000 1.022 5 V CA -1.050 61.284 62.300 0.056 0.000 0.850 5 V CB 1.668 33.544 31.823 0.088 0.000 0.992 5 V HN 0.842 nan 8.190 nan 0.000 0.426 6 K N 5.300 125.720 120.400 0.033 0.000 2.298 6 K HA 0.543 4.863 4.320 0.000 0.000 0.280 6 K C -0.574 176.040 176.600 0.023 0.000 1.032 6 K CA -0.292 56.008 56.287 0.022 0.000 0.958 6 K CB 0.679 33.187 32.500 0.012 0.000 0.978 6 K HN 0.418 nan 8.250 nan 0.000 0.472 7 M N 1.947 121.557 119.600 0.017 0.000 2.383 7 M HA 0.322 4.802 4.480 0.000 0.000 0.325 7 M C -0.379 175.916 176.300 -0.008 0.000 1.092 7 M CA -0.494 54.812 55.300 0.010 0.000 0.961 7 M CB 1.752 34.361 32.600 0.015 0.000 1.672 7 M HN 0.536 nan 8.290 nan 0.000 0.438 8 T N 0.405 114.949 114.554 -0.016 0.000 2.907 8 T HA 0.298 4.648 4.350 0.000 0.000 0.292 8 T C -0.763 173.916 174.700 -0.036 0.000 1.043 8 T CA -0.717 61.368 62.100 -0.025 0.000 1.003 8 T CB 2.123 70.978 68.868 -0.022 0.000 1.084 8 T HN 0.524 nan 8.240 nan 0.000 0.483 9 D N 1.918 122.295 120.400 -0.038 0.000 2.317 9 D HA 0.151 4.791 4.640 0.000 0.000 0.252 9 D C 1.033 177.309 176.300 -0.041 0.000 1.174 9 D CA -0.188 53.785 54.000 -0.045 0.000 0.866 9 D CB 0.944 41.719 40.800 -0.042 0.000 1.127 9 D HN 0.424 nan 8.370 nan 0.000 0.467 10 L N 3.208 124.402 121.223 -0.048 0.000 2.141 10 L HA -0.225 4.115 4.340 0.000 0.000 0.209 10 L C 2.225 179.073 176.870 -0.037 0.000 1.094 10 L CA 0.946 55.758 54.840 -0.047 0.000 0.763 10 L CB -0.163 41.859 42.059 -0.061 0.000 0.908 10 L HN 0.406 nan 8.230 nan 0.000 0.437 11 Q N -0.368 119.411 119.800 -0.035 0.000 1.969 11 Q HA -0.136 4.204 4.340 0.000 0.000 0.198 11 Q C 2.375 178.361 176.000 -0.024 0.000 0.978 11 Q CA 2.221 58.008 55.803 -0.027 0.000 0.830 11 Q CB -0.782 27.941 28.738 -0.025 0.000 0.896 11 Q HN 0.515 nan 8.270 nan 0.000 0.431 12 T N -3.566 110.974 114.554 -0.025 0.000 3.023 12 T HA 0.187 4.537 4.350 0.000 0.000 0.266 12 T C 1.555 176.243 174.700 -0.021 0.000 1.093 12 T CA 0.793 62.880 62.100 -0.021 0.000 1.129 12 T CB -0.078 68.777 68.868 -0.022 0.000 0.899 12 T HN 0.487 nan 8.240 nan 0.000 0.491 13 G N 1.068 109.854 108.800 -0.023 0.000 2.179 13 G HA2 -0.248 3.712 3.960 0.000 0.000 0.260 13 G HA3 -0.248 3.712 3.960 0.000 0.000 0.260 13 G C 0.015 174.903 174.900 -0.020 0.000 0.977 13 G CA 0.316 45.403 45.100 -0.021 0.000 0.641 13 G HN 0.699 nan 8.290 nan 0.000 0.533 14 K N 1.588 121.975 120.400 -0.022 0.000 2.110 14 K HA 0.495 4.815 4.320 0.000 0.000 0.263 14 K C -2.128 174.459 176.600 -0.023 0.000 0.975 14 K CA -1.900 54.375 56.287 -0.020 0.000 0.895 14 K CB 1.679 34.167 32.500 -0.020 0.000 1.060 14 K HN 0.061 nan 8.250 nan 0.000 0.448 15 P HA -0.028 nan 4.420 nan 0.000 0.271 15 P C 0.243 177.528 177.300 -0.025 0.000 1.216 15 P CA -0.081 63.007 63.100 -0.020 0.000 0.776 15 P CB 0.908 32.600 31.700 -0.014 0.000 0.881 16 V N -0.901 118.995 119.914 -0.030 0.000 3.528 16 V HA 0.599 4.719 4.120 0.000 0.000 0.294 16 V C 0.676 176.747 176.094 -0.037 0.000 1.404 16 V CA 0.593 62.868 62.300 -0.041 0.000 1.065 16 V CB -0.398 31.389 31.823 -0.060 0.000 0.904 16 V HN 0.879 nan 8.190 nan 0.000 0.435 17 G N 0.624 109.410 108.800 -0.022 0.000 2.260 17 G HA2 0.394 4.354 3.960 0.000 0.000 0.250 17 G HA3 0.394 4.354 3.960 0.000 0.000 0.250 17 G C -0.372 174.529 174.900 0.001 0.000 1.340 17 G CA 0.364 45.456 45.100 -0.014 0.000 1.056 17 G HN 1.370 nan 8.290 nan 0.000 0.471 18 T N -2.033 112.528 114.554 0.012 0.000 2.894 18 T HA 0.740 5.090 4.350 0.000 0.000 0.309 18 T C -0.917 173.815 174.700 0.053 0.000 1.208 18 T CA -0.675 61.444 62.100 0.032 0.000 1.016 18 T CB 1.932 70.816 68.868 0.028 0.000 1.192 18 T HN 1.007 nan 8.240 nan 0.000 0.491 19 I N 1.414 122.037 120.570 0.088 0.000 2.436 19 I HA 0.426 4.596 4.170 0.000 0.000 0.289 19 I C 0.017 176.209 176.117 0.125 0.000 1.010 19 I CA -0.777 60.608 61.300 0.140 0.000 1.098 19 I CB 2.043 40.192 38.000 0.249 0.000 1.266 19 I HN 0.738 nan 8.210 nan 0.000 0.434 20 E N 5.961 126.222 120.200 0.103 0.000 2.197 20 E HA 0.487 4.837 4.350 0.000 0.000 0.281 20 E C -1.560 175.053 176.600 0.021 0.000 0.995 20 E CA -0.801 55.631 56.400 0.054 0.000 0.808 20 E CB 1.451 31.172 29.700 0.035 0.000 1.093 20 E HN 0.312 nan 8.360 nan 0.000 0.394 21 L N 2.920 124.117 121.223 -0.044 0.000 2.329 21 L HA 0.410 4.750 4.340 0.000 0.000 0.279 21 L C -0.383 176.396 176.870 -0.151 0.000 1.014 21 L CA -0.287 54.438 54.840 -0.191 0.000 0.814 21 L CB 1.776 43.695 42.059 -0.233 0.000 1.257 21 L HN 0.519 nan 8.230 nan 0.000 0.424 22 S N 1.234 116.823 115.700 -0.186 0.000 2.588 22 S HA 0.790 5.260 4.470 0.000 0.000 0.275 22 S C -1.024 173.505 174.600 -0.119 0.000 1.130 22 S CA -0.928 57.204 58.200 -0.113 0.000 0.855 22 S CB 2.052 65.215 63.200 -0.062 0.000 1.116 22 S HN 0.434 nan 8.310 nan 0.000 0.472 23 Q N 1.626 121.380 119.800 -0.078 0.000 2.282 23 Q HA 0.681 5.021 4.340 0.000 0.000 0.260 23 Q C -0.828 175.144 176.000 -0.046 0.000 0.964 23 Q CA -0.277 55.489 55.803 -0.062 0.000 0.880 23 Q CB 1.137 29.845 28.738 -0.051 0.000 1.286 23 Q HN 0.866 nan 8.270 nan 0.000 0.445 24 N N 1.699 120.376 118.700 -0.040 0.000 2.853 24 N HA 0.183 4.923 4.740 0.000 0.000 0.258 24 N C -0.065 175.376 175.510 -0.114 0.000 1.444 24 N CA -0.657 52.357 53.050 -0.061 0.000 0.837 24 N CB 0.681 39.152 38.487 -0.027 0.000 1.489 24 N HN 0.656 nan 8.380 nan 0.000 0.529 25 K N -0.300 119.955 120.400 -0.241 0.000 2.189 25 K HA -0.180 4.140 4.320 0.000 0.000 0.207 25 K C 0.405 176.754 176.600 -0.418 0.000 1.046 25 K CA 1.805 57.842 56.287 -0.416 0.000 0.928 25 K CB -0.244 31.830 32.500 -0.710 0.000 0.720 25 K HN 0.608 nan 8.250 nan 0.000 0.458 26 Y N -0.717 119.593 120.300 0.016 0.000 2.458 26 Y HA 0.247 4.797 4.550 0.000 0.000 0.256 26 Y C 0.989 176.911 175.900 0.036 0.000 1.159 26 Y CA -0.243 57.873 58.100 0.026 0.000 1.261 26 Y CB 1.305 39.782 38.460 0.028 0.000 1.119 26 Y HN 0.270 nan 8.280 nan 0.000 0.524 27 G N -0.340 108.532 108.800 0.119 0.000 2.302 27 G HA2 0.034 3.994 3.960 0.000 0.000 0.276 27 G HA3 0.034 3.994 3.960 0.000 0.000 0.276 27 G C -1.712 173.217 174.900 0.047 0.000 1.316 27 G CA -1.039 44.119 45.100 0.096 0.000 0.988 27 G HN -0.166 nan 8.290 nan 0.000 0.479 28 V N 0.085 120.017 119.914 0.029 0.000 2.509 28 V HA 0.569 4.689 4.120 0.000 0.000 0.284 28 V C 0.514 176.537 176.094 -0.119 0.000 1.047 28 V CA -0.573 61.660 62.300 -0.111 0.000 0.952 28 V CB 1.337 33.028 31.823 -0.221 0.000 0.988 28 V HN 0.772 nan 8.190 nan 0.000 0.469 29 V N 5.167 124.963 119.914 -0.197 0.000 2.398 29 V HA 0.457 4.577 4.120 0.000 0.000 0.286 29 V C -0.632 175.336 176.094 -0.210 0.000 1.026 29 V CA -0.395 61.864 62.300 -0.069 0.000 0.868 29 V CB 1.343 33.171 31.823 0.008 0.000 0.982 29 V HN 0.669 nan 8.190 nan 0.000 0.443 30 F N 5.471 125.505 119.950 0.140 0.000 2.332 30 F HA 0.560 5.087 4.527 -0.000 0.000 0.368 30 F C -0.003 175.887 175.800 0.150 0.000 1.110 30 F CA -0.607 57.499 58.000 0.177 0.000 1.087 30 F CB 1.004 40.194 39.000 0.318 0.000 1.235 30 F HN 0.253 nan 8.300 nan 0.000 0.470 31 I N 6.499 127.200 120.570 0.217 0.000 2.291 31 I HA 0.273 4.443 4.170 0.000 0.000 0.290 31 I C -2.203 173.994 176.117 0.134 0.000 1.050 31 I CA -2.436 58.952 61.300 0.146 0.000 1.245 31 I CB 0.271 38.322 38.000 0.085 0.000 1.405 31 I HN 0.248 nan 8.210 nan 0.000 0.478 32 P HA 0.249 nan 4.420 nan 0.000 0.282 32 P C -0.620 176.695 177.300 0.026 0.000 1.249 32 P CA -0.331 62.798 63.100 0.048 0.000 0.806 32 P CB 1.432 33.115 31.700 -0.029 0.000 0.984 33 E N 2.821 123.028 120.200 0.012 0.000 3.832 33 E HA 0.294 4.644 4.350 0.000 0.000 0.250 33 E C -0.438 176.153 176.600 -0.015 0.000 1.215 33 E CA -0.124 56.278 56.400 0.003 0.000 1.179 33 E CB 0.360 30.069 29.700 0.015 0.000 1.270 33 E HN 0.455 nan 8.360 nan 0.000 0.405 34 L N -0.058 121.140 121.223 -0.041 0.000 2.304 34 L HA 0.953 5.294 4.340 0.000 0.000 0.268 34 L C 0.164 176.990 176.870 -0.072 0.000 1.010 34 L CA -1.067 53.736 54.840 -0.061 0.000 0.813 34 L CB 1.659 43.661 42.059 -0.095 0.000 1.315 34 L HN 0.201 nan 8.230 nan 0.000 0.445 35 A N -0.770 122.004 122.820 -0.076 0.000 2.568 35 A HA 0.573 4.893 4.320 0.000 0.000 0.291 35 A C -1.275 176.260 177.584 -0.082 0.000 1.159 35 A CA -0.399 51.593 52.037 -0.076 0.000 0.679 35 A CB 1.262 20.232 19.000 -0.051 0.000 1.285 35 A HN 0.797 nan 8.150 nan 0.000 0.428 36 D N -0.919 119.436 120.400 -0.074 0.000 2.800 36 D HA -0.134 4.506 4.640 0.000 0.000 0.232 36 D C -0.488 175.759 176.300 -0.089 0.000 1.137 36 D CA 1.423 55.382 54.000 -0.068 0.000 0.718 36 D CB -1.465 39.302 40.800 -0.054 0.000 1.084 36 D HN 0.474 nan 8.370 nan 0.000 0.432 37 L N 0.046 121.197 121.223 -0.120 0.000 2.333 37 L HA 0.438 4.778 4.340 0.000 0.000 0.269 37 L C 1.146 177.950 176.870 -0.109 0.000 1.010 37 L CA -0.864 53.876 54.840 -0.166 0.000 0.818 37 L CB 1.791 43.671 42.059 -0.298 0.000 1.306 37 L HN -0.045 nan 8.230 nan 0.000 0.430 38 T N -0.641 113.889 114.554 -0.041 0.000 2.851 38 T HA 0.324 4.675 4.350 0.000 0.000 0.298 38 T C -2.430 172.329 174.700 0.098 0.000 0.977 38 T CA -1.478 60.650 62.100 0.046 0.000 1.126 38 T CB 0.707 69.635 68.868 0.100 0.000 0.916 38 T HN 0.211 nan 8.240 nan 0.000 0.529 39 P HA 0.439 nan 4.420 nan 0.000 0.270 39 P C 0.839 178.134 177.300 -0.008 0.000 1.221 39 P CA 0.907 63.975 63.100 -0.054 0.000 0.788 39 P CB 0.001 31.674 31.700 -0.045 0.000 0.904 40 G N -0.082 108.678 108.800 -0.067 0.000 2.422 40 G HA2 0.015 3.976 3.960 0.000 0.000 0.607 40 G HA3 0.015 3.976 3.960 0.000 0.000 0.607 40 G C -1.267 173.645 174.900 0.021 0.000 1.270 40 G CA -0.923 44.170 45.100 -0.011 0.000 0.992 40 G HN 0.381 nan 8.290 nan 0.000 0.499 41 M N 1.396 121.007 119.600 0.017 0.000 2.264 41 M HA 0.451 4.931 4.480 0.000 0.000 0.352 41 M C -0.099 176.127 176.300 -0.124 0.000 1.173 41 M CA -0.224 55.112 55.300 0.061 0.000 1.075 41 M CB 1.010 33.665 32.600 0.092 0.000 1.621 41 M HN 0.623 nan 8.290 nan 0.000 0.457 42 H N 0.424 119.476 119.070 -0.030 0.000 2.538 42 H HA 0.376 4.932 4.556 0.000 0.000 0.353 42 H C 0.280 175.576 175.328 -0.053 0.000 1.109 42 H CA -0.597 55.425 56.048 -0.044 0.000 1.192 42 H CB 1.773 31.489 29.762 -0.077 0.000 1.555 42 H HN 0.872 nan 8.280 nan 0.000 0.518 43 G N 1.986 110.793 108.800 0.010 0.000 2.305 43 G HA2 0.125 4.085 3.960 0.000 0.000 0.243 43 G HA3 0.125 4.085 3.960 0.000 0.000 0.243 43 G C -0.940 173.815 174.900 -0.241 0.000 1.288 43 G CA 0.139 45.114 45.100 -0.207 0.000 0.901 43 G HN 0.327 nan 8.290 nan 0.000 0.516 44 F N 3.222 122.779 119.950 -0.654 0.000 2.553 44 F HA 0.525 5.052 4.527 0.001 0.000 0.335 44 F C -0.233 175.255 175.800 -0.521 0.000 1.148 44 F CA -1.309 56.420 58.000 -0.453 0.000 0.963 44 F CB 1.082 39.956 39.000 -0.210 0.000 1.217 44 F HN 0.634 nan 8.300 nan 0.000 0.441 45 H N 4.835 123.788 119.070 -0.196 0.000 2.980 45 H HA 0.588 5.144 4.556 0.000 0.000 0.367 45 H C -0.997 174.184 175.328 -0.246 0.000 1.206 45 H CA -1.251 54.595 56.048 -0.336 0.000 1.126 45 H CB 2.270 31.743 29.762 -0.481 0.000 1.838 45 H HN 0.225 nan 8.280 nan 0.000 0.552 46 I N 2.288 122.791 120.570 -0.112 0.000 2.353 46 I HA 0.159 4.329 4.170 0.000 0.000 0.293 46 I C 0.351 176.506 176.117 0.062 0.000 0.992 46 I CA -0.003 61.269 61.300 -0.048 0.000 1.268 46 I CB 0.608 38.532 38.000 -0.127 0.000 1.387 46 I HN 0.601 nan 8.210 nan 0.000 0.478 47 H N 3.375 122.460 119.070 0.025 0.000 2.615 47 H HA 0.146 4.702 4.556 0.000 0.000 0.346 47 H C 0.339 175.762 175.328 0.158 0.000 1.200 47 H CA -0.538 55.577 56.048 0.112 0.000 1.264 47 H CB 2.083 31.926 29.762 0.135 0.000 1.699 47 H HN 0.417 nan 8.280 nan 0.000 0.567 48 Q N 0.959 120.923 119.800 0.274 0.000 2.002 48 Q HA -0.105 4.235 4.340 0.000 0.000 0.204 48 Q C -0.178 176.030 176.000 0.347 0.000 0.988 48 Q CA 1.488 57.485 55.803 0.323 0.000 0.843 48 Q CB -0.038 28.814 28.738 0.191 0.000 0.908 48 Q HN 0.513 nan 8.270 nan 0.000 0.420 49 N N -0.276 118.548 118.700 0.206 0.000 2.509 49 N HA 0.296 5.036 4.740 0.000 0.000 0.287 49 N C -0.362 175.184 175.510 0.060 0.000 1.121 49 N CA 0.488 53.598 53.050 0.100 0.000 0.977 49 N CB 1.109 39.637 38.487 0.069 0.000 1.167 49 N HN 0.311 nan 8.380 nan 0.000 0.476 50 G N -0.264 108.523 108.800 -0.022 0.000 3.213 50 G HA2 0.271 4.231 3.960 0.000 0.000 0.263 50 G HA3 0.271 4.231 3.960 0.000 0.000 0.263 50 G C -0.066 174.827 174.900 -0.012 0.000 0.829 50 G CA -0.033 45.047 45.100 -0.033 0.000 1.983 50 G HN 0.432 nan 8.290 nan 0.000 0.616 51 S N -0.648 115.055 115.700 0.005 0.000 2.547 51 S HA 0.345 4.815 4.470 0.000 0.000 0.270 51 S C -0.047 174.547 174.600 -0.009 0.000 1.150 51 S CA -0.544 57.654 58.200 -0.003 0.000 0.850 51 S CB 0.992 64.192 63.200 -0.001 0.000 1.118 51 S HN 0.210 nan 8.310 nan 0.000 0.461 52 c N 2.998 121.587 118.600 -0.019 0.000 3.385 52 c HA 0.691 5.261 4.570 0.000 0.000 0.288 52 c C 1.445 175.516 174.090 -0.032 0.000 1.429 52 c CA 0.173 56.482 56.329 -0.034 0.000 1.778 52 c CB -1.244 41.245 42.510 -0.036 0.000 2.503 52 c HN 0.931 nan 8.230 nan 0.000 0.646 53 A N 1.270 124.078 122.820 -0.021 0.000 2.387 53 A HA 0.481 4.801 4.320 0.000 0.000 0.251 53 A C 0.692 178.264 177.584 -0.021 0.000 1.113 53 A CA 0.530 52.556 52.037 -0.018 0.000 0.794 53 A CB 0.090 19.084 19.000 -0.011 0.000 1.069 53 A HN 0.439 nan 8.150 nan 0.000 0.506 54 S N -0.906 114.783 115.700 -0.018 0.000 2.655 54 S HA 0.617 5.088 4.470 0.000 0.000 0.265 54 S C 0.381 174.975 174.600 -0.010 0.000 1.240 54 S CA 0.071 58.261 58.200 -0.017 0.000 0.986 54 S CB 0.906 64.097 63.200 -0.016 0.000 0.985 54 S HN 1.390 nan 8.310 nan 0.000 0.562 55 S N 0.075 115.770 115.700 -0.008 0.000 2.607 55 S HA 0.588 5.058 4.470 0.000 0.000 0.273 55 S C -1.417 173.182 174.600 -0.003 0.000 1.148 55 S CA -0.859 57.340 58.200 -0.002 0.000 0.833 55 S CB 1.890 65.092 63.200 0.003 0.000 1.130 55 S HN 0.663 nan 8.310 nan 0.000 0.470 56 E N 0.487 120.687 120.200 -0.000 0.000 2.221 56 E HA 0.615 4.965 4.350 0.000 0.000 0.268 56 E C -1.558 175.043 176.600 0.001 0.000 0.933 56 E CA -0.666 55.733 56.400 -0.001 0.000 0.809 56 E CB 1.760 31.460 29.700 -0.000 0.000 1.190 56 E HN 0.601 nan 8.360 nan 0.000 0.406 57 K N 2.404 122.804 120.400 0.000 0.000 2.690 57 K HA 0.221 4.541 4.320 0.000 0.000 0.264 57 K C -1.728 174.872 176.600 0.001 0.000 1.040 57 K CA -0.119 56.169 56.287 0.001 0.000 0.946 57 K CB 0.451 32.952 32.500 0.002 0.000 1.268 57 K HN 0.561 nan 8.250 nan 0.000 0.473 58 D N 3.584 123.985 120.400 0.001 0.000 2.772 58 D HA -0.189 4.451 4.640 0.000 0.000 0.233 58 D C 0.773 177.073 176.300 -0.000 0.000 1.143 58 D CA 2.279 56.279 54.000 0.000 0.000 0.700 58 D CB -1.036 39.764 40.800 0.000 0.000 1.076 58 D HN 1.013 nan 8.370 nan 0.000 0.430 59 G N -1.410 107.390 108.800 -0.000 0.000 2.195 59 G HA2 -0.361 3.599 3.960 0.000 0.000 0.246 59 G HA3 -0.361 3.599 3.960 0.000 0.000 0.246 59 G C 0.378 175.277 174.900 -0.002 0.000 0.984 59 G CA 0.540 45.639 45.100 -0.001 0.000 0.633 59 G HN 0.518 nan 8.290 nan 0.000 0.525 60 K N -0.141 120.258 120.400 -0.002 0.000 2.185 60 K HA 0.708 5.028 4.320 0.000 0.000 0.240 60 K C -0.009 176.588 176.600 -0.004 0.000 0.983 60 K CA -0.874 55.411 56.287 -0.003 0.000 0.873 60 K CB 2.594 35.092 32.500 -0.003 0.000 1.118 60 K HN 0.023 nan 8.250 nan 0.000 0.441 61 V N 1.706 121.617 119.914 -0.005 0.000 2.567 61 V HA 0.239 4.359 4.120 0.000 0.000 0.289 61 V C -0.418 175.670 176.094 -0.009 0.000 1.049 61 V CA -0.733 61.563 62.300 -0.007 0.000 0.969 61 V CB 1.576 33.394 31.823 -0.009 0.000 0.995 61 V HN 0.417 nan 8.190 nan 0.000 0.471 62 V N 5.625 125.532 119.914 -0.011 0.000 2.357 62 V HA 0.314 4.434 4.120 0.000 0.000 0.281 62 V C -0.312 175.767 176.094 -0.025 0.000 1.015 62 V CA -0.635 61.656 62.300 -0.015 0.000 0.827 62 V CB 1.210 33.028 31.823 -0.009 0.000 1.018 62 V HN 0.605 nan 8.190 nan 0.000 0.432 63 L N 4.356 125.559 121.223 -0.034 0.000 2.534 63 L HA 0.417 4.757 4.340 0.000 0.000 0.271 63 L C 1.446 178.277 176.870 -0.065 0.000 1.178 63 L CA 1.814 56.627 54.840 -0.045 0.000 0.907 63 L CB 0.026 42.057 42.059 -0.047 0.000 1.164 63 L HN 0.978 nan 8.230 nan 0.000 0.482 64 G N 2.547 111.310 108.800 -0.062 0.000 2.160 64 G HA2 -0.268 3.692 3.960 0.000 0.000 0.251 64 G HA3 -0.268 3.692 3.960 0.000 0.000 0.251 64 G C 0.970 175.828 174.900 -0.069 0.000 1.008 64 G CA 0.427 45.478 45.100 -0.082 0.000 0.724 64 G HN 1.052 nan 8.290 nan 0.000 0.514 65 G N -0.204 108.575 108.800 -0.035 0.000 2.572 65 G HA2 0.325 4.286 3.960 0.000 0.000 0.216 65 G HA3 0.325 4.286 3.960 0.000 0.000 0.216 65 G C 1.779 176.686 174.900 0.011 0.000 1.133 65 G CA 1.781 46.877 45.100 -0.007 0.000 0.791 65 G HN 1.481 nan 8.290 nan 0.000 0.538 66 A N 1.029 123.850 122.820 0.002 0.000 2.067 66 A HA 0.379 4.699 4.320 0.000 0.000 0.219 66 A C 2.656 180.260 177.584 0.033 0.000 1.158 66 A CA 1.689 53.734 52.037 0.014 0.000 0.661 66 A CB -0.410 18.593 19.000 0.004 0.000 0.801 66 A HN 0.611 nan 8.150 nan 0.000 0.452 67 A N -1.085 121.753 122.820 0.031 0.000 2.070 67 A HA 0.378 4.698 4.320 0.000 0.000 0.220 67 A C 1.780 179.463 177.584 0.163 0.000 1.159 67 A CA 1.653 53.736 52.037 0.075 0.000 0.656 67 A CB -1.107 17.897 19.000 0.006 0.000 0.800 67 A HN 2.102 nan 8.150 nan 0.000 0.453 68 G N -2.449 106.440 108.800 0.148 0.000 2.632 68 G HA2 0.231 4.192 3.960 0.000 0.000 0.224 68 G HA3 0.231 4.192 3.960 0.000 0.000 0.224 68 G C 0.551 175.593 174.900 0.236 0.000 1.341 68 G CA -0.264 44.925 45.100 0.149 0.000 0.880 68 G HN 1.412 nan 8.290 nan 0.000 0.566 69 G N -1.774 107.075 108.800 0.081 0.000 2.508 69 G HA2 0.562 4.522 3.960 0.000 0.000 0.278 69 G HA3 0.562 4.522 3.960 0.000 0.000 0.278 69 G C 0.155 174.913 174.900 -0.236 0.000 1.389 69 G CA 0.076 45.122 45.100 -0.090 0.000 1.050 69 G HN 0.914 nan 8.290 nan 0.000 0.522 70 H N -1.510 117.193 119.070 -0.611 0.000 2.690 70 H HA 0.068 4.624 4.556 0.000 0.000 0.365 70 H C -0.579 174.513 175.328 -0.392 0.000 1.142 70 H CA -0.570 55.057 56.048 -0.700 0.000 1.417 70 H CB 0.896 30.134 29.762 -0.873 0.000 1.446 70 H HN 0.357 nan 8.280 nan 0.000 0.599 71 Y N 2.444 122.599 120.300 -0.243 0.000 2.677 71 Y HA -0.057 4.493 4.550 0.000 0.000 0.335 71 Y C -0.241 175.560 175.900 -0.165 0.000 1.162 71 Y CA -0.235 57.735 58.100 -0.216 0.000 1.483 71 Y CB -0.014 38.279 38.460 -0.279 0.000 1.209 71 Y HN 0.557 nan 8.280 nan 0.000 0.528 72 D N 8.502 128.640 120.400 -0.436 0.000 2.552 72 D HA 0.291 4.931 4.640 0.000 0.000 0.285 72 D C -2.144 173.809 176.300 -0.579 0.000 1.206 72 D CA -1.877 51.892 54.000 -0.385 0.000 0.826 72 D CB 1.017 41.743 40.800 -0.123 0.000 1.179 72 D HN 0.294 nan 8.370 nan 0.000 0.508 73 P HA -0.095 nan 4.420 nan 0.000 0.216 73 P C 0.616 177.687 177.300 -0.381 0.000 1.150 73 P CA 1.028 63.801 63.100 -0.546 0.000 0.837 73 P CB 0.387 31.795 31.700 -0.487 0.000 0.786 74 E N -2.176 117.866 120.200 -0.263 0.000 2.476 74 E HA -0.021 4.329 4.350 0.000 0.000 0.191 74 E C -0.422 176.205 176.600 0.044 0.000 1.064 74 E CA -0.126 56.240 56.400 -0.056 0.000 0.866 74 E CB -0.461 29.213 29.700 -0.044 0.000 0.952 74 E HN 0.400 nan 8.360 nan 0.000 0.492 75 H N 0.064 119.107 119.070 -0.046 0.000 2.591 75 H HA -0.132 4.424 4.556 0.001 0.000 0.325 75 H C 1.067 176.389 175.328 -0.010 0.000 1.096 75 H CA 1.084 57.122 56.048 -0.017 0.000 1.108 75 H CB -1.788 27.966 29.762 -0.013 0.000 1.590 75 H HN 0.364 nan 8.280 nan 0.000 0.399 76 T N -3.411 111.169 114.554 0.042 0.000 3.054 76 T HA -0.049 4.301 4.350 0.000 0.000 0.259 76 T C 1.092 175.789 174.700 -0.006 0.000 1.092 76 T CA 0.433 62.535 62.100 0.003 0.000 1.121 76 T CB 0.377 69.210 68.868 -0.059 0.000 0.912 76 T HN 0.614 nan 8.240 nan 0.000 0.489 77 N N 1.612 120.341 118.700 0.047 0.000 2.725 77 N HA -0.137 4.603 4.740 0.000 0.000 0.249 77 N C -0.954 174.532 175.510 -0.040 0.000 1.103 77 N CA 0.925 54.014 53.050 0.066 0.000 0.707 77 N CB -0.764 37.752 38.487 0.047 0.000 1.043 77 N HN 0.665 nan 8.380 nan 0.000 0.553 78 K N -0.237 119.993 120.400 -0.283 0.000 2.502 78 K HA 0.338 4.658 4.320 0.000 0.000 0.257 78 K C -0.873 175.214 176.600 -0.856 0.000 0.938 78 K CA -0.714 55.352 56.287 -0.368 0.000 0.819 78 K CB 2.002 34.372 32.500 -0.217 0.000 1.333 78 K HN 0.130 nan 8.250 nan 0.000 0.434 79 H N -0.117 118.637 119.070 -0.526 0.000 2.463 79 H HA 0.678 5.234 4.556 -0.000 0.000 0.332 79 H C -0.234 174.947 175.328 -0.245 0.000 1.127 79 H CA 0.326 56.155 56.048 -0.366 0.000 1.238 79 H CB 1.520 31.230 29.762 -0.088 0.000 1.478 79 H HN 0.750 nan 8.280 nan 0.000 0.499 80 G N 2.759 111.074 108.800 -0.808 0.000 2.694 80 G HA2 0.228 4.188 3.960 0.000 0.000 0.246 80 G HA3 0.228 4.188 3.960 0.000 0.000 0.246 80 G C -1.353 173.177 174.900 -0.617 0.000 1.205 80 G CA -0.778 43.970 45.100 -0.586 0.000 0.891 80 G HN 0.443 nan 8.290 nan 0.000 0.515 81 F N 0.516 120.229 119.950 -0.396 0.000 2.380 81 F HA 0.473 5.000 4.527 0.000 0.000 0.319 81 F C -1.363 174.103 175.800 -0.556 0.000 1.113 81 F CA -1.758 55.835 58.000 -0.678 0.000 1.056 81 F CB 1.778 40.115 39.000 -1.104 0.000 1.289 81 F HN 0.100 nan 8.300 nan 0.000 0.515 82 P HA -0.053 nan 4.420 nan 0.000 0.245 82 P C -0.490 176.783 177.300 -0.046 0.000 1.206 82 P CA 0.999 64.020 63.100 -0.131 0.000 0.781 82 P CB -0.111 31.582 31.700 -0.012 0.000 0.994 83 Y N -1.961 118.367 120.300 0.046 0.000 2.720 83 Y HA 0.484 5.035 4.550 0.000 0.000 0.268 83 Y C -0.234 175.662 175.900 -0.007 0.000 1.142 83 Y CA -1.311 56.792 58.100 0.005 0.000 1.193 83 Y CB -1.143 37.293 38.460 -0.039 0.000 1.176 83 Y HN -0.253 nan 8.280 nan 0.000 0.542 84 T N -3.073 111.498 114.554 0.028 0.000 2.848 84 T HA 0.289 4.639 4.350 0.000 0.000 0.285 84 T C -0.068 174.638 174.700 0.010 0.000 0.995 84 T CA -0.695 61.429 62.100 0.040 0.000 0.970 84 T CB 2.105 70.997 68.868 0.039 0.000 0.976 84 T HN 0.123 nan 8.240 nan 0.000 0.441 85 D N 1.264 121.673 120.400 0.015 0.000 2.289 85 D HA -0.033 4.607 4.640 0.000 0.000 0.207 85 D C 0.688 176.976 176.300 -0.021 0.000 0.966 85 D CA 0.706 54.706 54.000 0.000 0.000 0.868 85 D CB 0.112 40.917 40.800 0.009 0.000 0.943 85 D HN 0.722 nan 8.370 nan 0.000 0.514 86 D N 1.000 121.386 120.400 -0.024 0.000 2.870 86 D HA 0.011 4.651 4.640 0.000 0.000 0.241 86 D C -0.369 175.881 176.300 -0.084 0.000 1.234 86 D CA -0.211 53.765 54.000 -0.040 0.000 0.844 86 D CB -0.393 40.391 40.800 -0.026 0.000 1.051 86 D HN 0.167 nan 8.370 nan 0.000 0.469 87 N N -1.687 116.948 118.700 -0.109 0.000 3.046 87 N HA 0.044 4.784 4.740 0.000 0.000 0.243 87 N C -0.879 174.545 175.510 -0.145 0.000 1.452 87 N CA -0.754 52.170 53.050 -0.209 0.000 0.882 87 N CB 0.267 38.592 38.487 -0.269 0.000 1.425 87 N HN 0.051 nan 8.380 nan 0.000 0.517 88 H N 0.644 119.662 119.070 -0.087 0.000 3.221 88 H HA -0.079 4.476 4.556 -0.000 0.000 0.272 88 H C 1.099 176.359 175.328 -0.114 0.000 0.865 88 H CA 0.459 56.447 56.048 -0.099 0.000 1.419 88 H CB 1.005 30.759 29.762 -0.013 0.000 1.377 88 H HN 0.482 nan 8.280 nan 0.000 0.535 89 K N 3.340 123.712 120.400 -0.047 0.000 2.442 89 K HA -0.074 4.246 4.320 0.000 0.000 0.198 89 K C 1.854 178.495 176.600 0.068 0.000 1.042 89 K CA 0.796 57.060 56.287 -0.037 0.000 0.958 89 K CB 0.098 32.517 32.500 -0.135 0.000 0.766 89 K HN 0.812 nan 8.250 nan 0.000 0.474 90 G N 0.473 109.322 108.800 0.082 0.000 3.233 90 G HA2 -0.042 3.918 3.960 0.000 0.000 0.227 90 G HA3 -0.042 3.918 3.960 0.000 0.000 0.227 90 G C -0.469 174.403 174.900 -0.047 0.000 1.175 90 G CA -0.260 44.885 45.100 0.076 0.000 0.781 90 G HN 0.162 nan 8.290 nan 0.000 0.542 91 D N 1.353 121.744 120.400 -0.014 0.000 2.374 91 D HA 0.274 4.914 4.640 0.000 0.000 0.240 91 D C 0.604 176.922 176.300 0.031 0.000 1.229 91 D CA 0.205 54.198 54.000 -0.011 0.000 0.895 91 D CB 1.418 42.155 40.800 -0.104 0.000 1.046 91 D HN 0.131 nan 8.370 nan 0.000 0.498 92 L N 2.985 124.239 121.223 0.051 0.000 2.400 92 L HA 0.445 4.785 4.340 0.000 0.000 0.264 92 L C -2.066 174.927 176.870 0.204 0.000 1.061 92 L CA -2.047 52.798 54.840 0.009 0.000 0.799 92 L CB 0.651 42.504 42.059 -0.344 0.000 1.240 92 L HN 0.002 nan 8.230 nan 0.000 0.461 93 P HA 0.116 nan 4.420 nan 0.000 0.274 93 P C -0.837 176.672 177.300 0.349 0.000 1.231 93 P CA -0.310 62.982 63.100 0.320 0.000 0.790 93 P CB 0.687 32.537 31.700 0.251 0.000 0.951 94 A N 2.170 125.185 122.820 0.324 0.000 2.466 94 A HA 0.217 4.537 4.320 0.000 0.000 0.238 94 A C -0.293 177.376 177.584 0.142 0.000 1.074 94 A CA 0.163 52.319 52.037 0.199 0.000 0.774 94 A CB -0.539 18.550 19.000 0.148 0.000 1.015 94 A HN 0.555 nan 8.150 nan 0.000 0.498 95 L N 1.978 123.213 121.223 0.021 0.000 2.275 95 L HA 0.569 4.909 4.340 0.000 0.000 0.288 95 L C -0.581 176.312 176.870 0.038 0.000 1.046 95 L CA -0.278 54.479 54.840 -0.139 0.000 0.805 95 L CB 0.755 42.483 42.059 -0.553 0.000 1.193 95 L HN 0.592 nan 8.230 nan 0.000 0.426 96 F N 5.918 125.840 119.950 -0.047 0.000 2.404 96 F HA 0.621 5.148 4.527 0.000 0.000 0.345 96 F C -0.739 175.055 175.800 -0.010 0.000 1.110 96 F CA -0.485 57.517 58.000 0.004 0.000 1.130 96 F CB 1.088 40.095 39.000 0.011 0.000 1.129 96 F HN 0.173 nan 8.300 nan 0.000 0.500 97 V N 5.946 125.240 119.914 -1.034 0.000 2.409 97 V HA 0.303 4.423 4.120 0.000 0.000 0.291 97 V C 0.133 175.565 176.094 -1.104 0.000 1.020 97 V CA -0.723 61.089 62.300 -0.813 0.000 0.848 97 V CB 1.158 32.767 31.823 -0.356 0.000 0.990 97 V HN 0.948 nan 8.190 nan 0.000 0.430 98 S N 3.012 118.259 115.700 -0.753 0.000 2.598 98 S HA 0.257 4.728 4.470 0.000 0.000 0.256 98 S C 1.640 176.141 174.600 -0.165 0.000 1.350 98 S CA 0.255 58.260 58.200 -0.326 0.000 0.984 98 S CB 0.882 64.058 63.200 -0.040 0.000 0.930 98 S HN 1.013 nan 8.310 nan 0.000 0.577 99 A N 1.717 124.523 122.820 -0.023 0.000 2.015 99 A HA -0.116 4.204 4.320 0.000 0.000 0.219 99 A C 1.700 179.270 177.584 -0.024 0.000 1.163 99 A CA 1.498 53.530 52.037 -0.008 0.000 0.646 99 A CB -0.642 18.378 19.000 0.032 0.000 0.806 99 A HN 0.843 nan 8.150 nan 0.000 0.448 100 N N -0.755 117.929 118.700 -0.026 0.000 2.383 100 N HA 0.167 4.907 4.740 0.000 0.000 0.192 100 N C 0.963 176.443 175.510 -0.049 0.000 1.141 100 N CA 1.110 54.144 53.050 -0.027 0.000 0.851 100 N CB -0.286 38.193 38.487 -0.013 0.000 0.976 100 N HN 0.758 nan 8.380 nan 0.000 0.465 101 G N 0.223 108.975 108.800 -0.080 0.000 2.143 101 G HA2 -0.222 3.738 3.960 0.000 0.000 0.249 101 G HA3 -0.222 3.738 3.960 0.000 0.000 0.249 101 G C -0.334 174.495 174.900 -0.119 0.000 0.981 101 G CA 0.178 45.217 45.100 -0.102 0.000 0.665 101 G HN 0.324 nan 8.290 nan 0.000 0.528 102 L N 0.039 121.194 121.223 -0.113 0.000 2.344 102 L HA 0.778 5.119 4.340 0.000 0.000 0.272 102 L C 0.516 177.304 176.870 -0.138 0.000 1.035 102 L CA -0.374 54.407 54.840 -0.099 0.000 0.807 102 L CB 1.918 43.947 42.059 -0.049 0.000 1.237 102 L HN 0.364 nan 8.230 nan 0.000 0.442 103 A N 0.442 123.194 122.820 -0.113 0.000 2.375 103 A HA 0.604 4.924 4.320 0.000 0.000 0.291 103 A C 0.073 177.632 177.584 -0.041 0.000 1.160 103 A CA -0.279 51.690 52.037 -0.113 0.000 0.747 103 A CB 0.829 19.721 19.000 -0.180 0.000 1.170 103 A HN 0.797 nan 8.150 nan 0.000 0.458 104 T N -1.683 112.881 114.554 0.018 0.000 3.328 104 T HA 0.197 4.547 4.350 0.000 0.000 0.305 104 T C -0.001 174.743 174.700 0.072 0.000 0.939 104 T CA -0.270 61.854 62.100 0.040 0.000 0.950 104 T CB -0.404 68.488 68.868 0.039 0.000 1.182 104 T HN 0.514 nan 8.240 nan 0.000 0.545 105 N N 3.285 122.046 118.700 0.102 0.000 2.415 105 N HA 0.271 5.011 4.740 0.000 0.000 0.246 105 N C -2.825 172.749 175.510 0.107 0.000 1.078 105 N CA -1.244 51.876 53.050 0.118 0.000 0.942 105 N CB 1.159 39.756 38.487 0.183 0.000 1.140 105 N HN 0.140 nan 8.380 nan 0.000 0.501 106 P HA 0.034 nan 4.420 nan 0.000 0.267 106 P C -0.667 176.739 177.300 0.178 0.000 1.200 106 P CA -0.162 63.025 63.100 0.145 0.000 0.772 106 P CB 1.022 32.793 31.700 0.118 0.000 0.855 107 V N 3.134 123.208 119.914 0.266 0.000 2.962 107 V HA 0.445 4.565 4.120 0.000 0.000 0.313 107 V C -0.547 175.765 176.094 0.363 0.000 1.099 107 V CA -0.781 61.699 62.300 0.300 0.000 0.971 107 V CB 2.286 34.312 31.823 0.339 0.000 1.028 107 V HN 0.327 nan 8.190 nan 0.000 0.430 108 L N 3.626 125.025 121.223 0.293 0.000 2.329 108 L HA 0.916 5.256 4.340 0.000 0.000 0.279 108 L C -0.048 176.997 176.870 0.291 0.000 1.014 108 L CA -0.126 54.879 54.840 0.275 0.000 0.814 108 L CB 1.657 43.830 42.059 0.189 0.000 1.257 108 L HN 0.741 nan 8.230 nan 0.000 0.424 109 A N 5.888 128.895 122.820 0.311 0.000 2.431 109 A HA 0.667 4.987 4.320 0.000 0.000 0.318 109 A C -2.252 175.453 177.584 0.201 0.000 1.330 109 A CA -1.165 51.037 52.037 0.274 0.000 0.804 109 A CB 0.515 19.756 19.000 0.402 0.000 1.135 109 A HN 0.693 nan 8.150 nan 0.000 0.483 110 P HA -0.092 nan 4.420 nan 0.000 0.219 110 P C 1.097 178.473 177.300 0.126 0.000 1.150 110 P CA 1.024 64.215 63.100 0.152 0.000 0.814 110 P CB 0.208 31.997 31.700 0.149 0.000 0.787 111 R N -1.181 119.390 120.500 0.118 0.000 2.320 111 R HA 0.222 4.562 4.340 0.000 0.000 0.211 111 R C 0.460 176.822 176.300 0.104 0.000 0.931 111 R CA 0.086 56.243 56.100 0.095 0.000 1.071 111 R CB -0.277 30.067 30.300 0.074 0.000 1.025 111 R HN 0.278 nan 8.270 nan 0.000 0.495 112 L N -0.058 121.238 121.223 0.122 0.000 2.303 112 L HA 0.453 4.793 4.340 0.000 0.000 0.266 112 L C 0.189 177.109 176.870 0.084 0.000 1.011 112 L CA -0.832 54.083 54.840 0.124 0.000 0.818 112 L CB 2.202 44.361 42.059 0.167 0.000 1.326 112 L HN -0.011 nan 8.230 nan 0.000 0.435 113 T N -2.323 112.273 114.554 0.070 0.000 2.909 113 T HA 0.413 4.763 4.350 0.000 0.000 0.299 113 T C 0.823 175.533 174.700 0.017 0.000 1.073 113 T CA -0.819 61.303 62.100 0.036 0.000 0.999 113 T CB 1.504 70.397 68.868 0.042 0.000 1.098 113 T HN 0.425 nan 8.240 nan 0.000 0.477 114 L N 1.046 122.261 121.223 -0.013 0.000 1.989 114 L HA -0.130 4.210 4.340 0.000 0.000 0.211 114 L C 2.836 179.706 176.870 -0.001 0.000 1.071 114 L CA 1.632 56.456 54.840 -0.026 0.000 0.749 114 L CB -0.480 41.555 42.059 -0.040 0.000 0.890 114 L HN 0.807 nan 8.230 nan 0.000 0.431 115 K N 0.130 120.536 120.400 0.010 0.000 2.089 115 K HA -0.264 4.057 4.320 0.000 0.000 0.210 115 K C 1.777 178.402 176.600 0.041 0.000 1.048 115 K CA 2.125 58.425 56.287 0.022 0.000 0.926 115 K CB -0.316 32.199 32.500 0.025 0.000 0.714 115 K HN 0.563 nan 8.250 nan 0.000 0.448 116 E N 1.094 121.328 120.200 0.057 0.000 2.427 116 E HA -0.099 4.251 4.350 0.000 0.000 0.196 116 E C 1.832 178.465 176.600 0.054 0.000 1.028 116 E CA 0.445 56.900 56.400 0.091 0.000 0.864 116 E CB -0.163 29.622 29.700 0.141 0.000 0.813 116 E HN 0.266 nan 8.360 nan 0.000 0.514 117 L N 0.973 122.206 121.223 0.017 0.000 2.179 117 L HA 0.028 4.368 4.340 0.000 0.000 0.208 117 L C 1.008 177.932 176.870 0.090 0.000 1.096 117 L CA 0.455 55.294 54.840 -0.001 0.000 0.779 117 L CB -0.184 41.874 42.059 -0.000 0.000 0.922 117 L HN 0.011 nan 8.230 nan 0.000 0.443 118 K N 0.201 120.628 120.400 0.046 0.000 2.518 118 K HA 0.115 4.435 4.320 0.000 0.000 0.276 118 K C 1.111 177.666 176.600 -0.076 0.000 0.974 118 K CA 0.704 56.992 56.287 0.002 0.000 0.986 118 K CB 0.082 32.578 32.500 -0.007 0.000 0.901 118 K HN 0.250 nan 8.250 nan 0.000 0.497 119 G N 1.174 109.903 108.800 -0.118 0.000 2.179 119 G HA2 -0.222 3.738 3.960 0.000 0.000 0.260 119 G HA3 -0.222 3.738 3.960 0.000 0.000 0.260 119 G C -0.015 174.656 174.900 -0.382 0.000 0.977 119 G CA -0.048 44.908 45.100 -0.240 0.000 0.641 119 G HN 0.714 nan 8.290 nan 0.000 0.533 120 H N -0.075 118.953 119.070 -0.069 0.000 2.693 120 H HA 0.794 5.350 4.556 -0.000 0.000 0.348 120 H C 0.290 175.598 175.328 -0.033 0.000 1.222 120 H CA 0.131 56.133 56.048 -0.077 0.000 1.270 120 H CB 1.864 31.501 29.762 -0.208 0.000 1.798 120 H HN 0.618 nan 8.280 nan 0.000 0.592 121 A N 1.349 124.253 122.820 0.140 0.000 2.355 121 A HA 0.515 4.835 4.320 0.000 0.000 0.317 121 A C -0.312 177.316 177.584 0.073 0.000 1.094 121 A CA -0.660 51.425 52.037 0.079 0.000 0.764 121 A CB 0.676 19.705 19.000 0.049 0.000 1.230 121 A HN 0.541 nan 8.150 nan 0.000 0.448 122 I N 1.836 122.432 120.570 0.044 0.000 2.428 122 I HA 0.381 4.552 4.170 0.000 0.000 0.289 122 I C 0.008 176.135 176.117 0.018 0.000 1.019 122 I CA -0.085 61.219 61.300 0.006 0.000 1.351 122 I CB 1.462 39.490 38.000 0.046 0.000 1.412 122 I HN 0.711 nan 8.210 nan 0.000 0.513 123 M N 7.333 126.950 119.600 0.028 0.000 2.464 123 M HA 0.595 5.075 4.480 0.000 0.000 0.308 123 M C -1.407 174.994 176.300 0.168 0.000 1.127 123 M CA -0.152 55.157 55.300 0.015 0.000 0.913 123 M CB 2.030 34.530 32.600 -0.167 0.000 1.689 123 M HN 0.348 nan 8.290 nan 0.000 0.445 124 I N 4.099 124.730 120.570 0.101 0.000 2.466 124 I HA 0.372 4.542 4.170 0.000 0.000 0.289 124 I C -0.436 175.738 176.117 0.096 0.000 1.026 124 I CA -0.677 60.717 61.300 0.157 0.000 1.078 124 I CB 1.536 39.554 38.000 0.030 0.000 1.249 124 I HN 0.670 nan 8.210 nan 0.000 0.429 125 H N 3.425 122.533 119.070 0.063 0.000 2.523 125 H HA 0.410 4.966 4.556 -0.000 0.000 0.345 125 H C 0.632 176.075 175.328 0.192 0.000 1.261 125 H CA -0.581 55.520 56.048 0.089 0.000 1.343 125 H CB 1.898 31.704 29.762 0.074 0.000 1.650 125 H HN 0.708 nan 8.280 nan 0.000 0.591 126 A N 1.309 124.269 122.820 0.234 0.000 1.943 126 A HA 0.137 4.457 4.320 0.000 0.000 0.213 126 A C 1.424 178.989 177.584 -0.031 0.000 1.181 126 A CA 0.930 53.060 52.037 0.154 0.000 0.653 126 A CB -0.500 18.549 19.000 0.082 0.000 0.833 126 A HN 0.678 nan 8.150 nan 0.000 0.451 127 G N -1.419 107.382 108.800 0.002 0.000 2.543 127 G HA2 0.464 4.425 3.960 0.000 0.000 0.290 127 G HA3 0.464 4.425 3.960 0.000 0.000 0.290 127 G C 0.601 175.426 174.900 -0.124 0.000 1.310 127 G CA -0.013 45.040 45.100 -0.078 0.000 1.025 127 G HN 0.552 nan 8.290 nan 0.000 0.502 128 G N -1.654 107.077 108.800 -0.115 0.000 2.783 128 G HA2 0.444 4.404 3.960 0.000 0.000 0.182 128 G HA3 0.444 4.404 3.960 0.000 0.000 0.182 128 G C -1.057 173.788 174.900 -0.092 0.000 1.516 128 G CA 0.166 45.203 45.100 -0.104 0.000 1.079 128 G HN 0.631 nan 8.290 nan 0.000 0.573 129 D N -0.963 119.369 120.400 -0.112 0.000 2.548 129 D HA 0.079 4.719 4.640 0.000 0.000 0.214 129 D C -0.278 175.854 176.300 -0.281 0.000 1.345 129 D CA -0.651 53.236 54.000 -0.188 0.000 0.945 129 D CB 0.640 41.301 40.800 -0.231 0.000 1.499 129 D HN 0.246 nan 8.370 nan 0.000 0.579 130 N N 2.438 121.033 118.700 -0.176 0.000 2.276 130 N HA 0.016 4.756 4.740 0.000 0.000 0.212 130 N C -0.345 175.059 175.510 -0.177 0.000 1.127 130 N CA -0.104 52.887 53.050 -0.098 0.000 0.834 130 N CB -0.785 37.690 38.487 -0.021 0.000 1.014 130 N HN 0.538 nan 8.380 nan 0.000 0.491 131 H N -1.160 117.779 119.070 -0.219 0.000 2.604 131 H HA -0.168 4.388 4.556 0.000 0.000 0.321 131 H C -0.383 174.585 175.328 -0.600 0.000 1.132 131 H CA 1.229 56.905 56.048 -0.620 0.000 1.129 131 H CB -1.732 27.202 29.762 -1.381 0.000 1.526 131 H HN 0.522 nan 8.280 nan 0.000 0.415 132 S N -1.319 114.335 115.700 -0.077 0.000 2.661 132 S HA 0.283 4.753 4.470 0.000 0.000 0.268 132 S C -0.375 174.267 174.600 0.070 0.000 1.162 132 S CA -0.726 57.452 58.200 -0.038 0.000 0.817 132 S CB 1.557 64.737 63.200 -0.034 0.000 1.141 132 S HN 0.242 nan 8.310 nan 0.000 0.477 133 D N 0.747 121.161 120.400 0.024 0.000 2.402 133 D HA 0.325 4.965 4.640 0.000 0.000 0.216 133 D C -0.682 175.616 176.300 -0.002 0.000 1.128 133 D CA 0.377 54.383 54.000 0.010 0.000 0.833 133 D CB 0.361 41.161 40.800 -0.001 0.000 0.971 133 D HN 0.314 nan 8.370 nan 0.000 0.503 134 M N 0.437 120.039 119.600 0.003 0.000 2.457 134 M HA 0.250 4.730 4.480 0.000 0.000 0.300 134 M C -2.015 174.288 176.300 0.005 0.000 1.141 134 M CA -1.675 53.627 55.300 0.003 0.000 0.901 134 M CB 3.191 35.796 32.600 0.009 0.000 1.687 134 M HN -0.352 nan 8.290 nan 0.000 0.449 135 P HA 0.048 nan 4.420 nan 0.000 0.245 135 P C -0.544 176.752 177.300 -0.006 0.000 1.206 135 P CA 0.591 63.691 63.100 0.000 0.000 0.781 135 P CB 0.451 32.153 31.700 0.003 0.000 0.994 136 K N 0.421 120.814 120.400 -0.013 0.000 2.345 136 K HA 0.588 4.908 4.320 0.000 0.000 0.255 136 K C -0.428 176.150 176.600 -0.035 0.000 0.934 136 K CA -0.811 55.463 56.287 -0.021 0.000 0.801 136 K CB 1.997 34.484 32.500 -0.022 0.000 1.137 136 K HN -0.153 nan 8.250 nan 0.000 0.424 137 A N 3.155 125.949 122.820 -0.043 0.000 2.492 137 A HA 0.184 4.504 4.320 0.000 0.000 0.236 137 A C 0.586 178.090 177.584 -0.134 0.000 1.078 137 A CA 0.167 52.164 52.037 -0.066 0.000 0.773 137 A CB -0.348 18.615 19.000 -0.061 0.000 1.023 137 A HN 1.052 nan 8.150 nan 0.000 0.504 138 L N 0.018 121.111 121.223 -0.216 0.000 4.001 138 L HA -0.332 4.008 4.340 0.000 0.000 0.413 138 L C 1.401 177.909 176.870 -0.603 0.000 1.185 138 L CA 0.659 55.165 54.840 -0.557 0.000 0.963 138 L CB -2.225 39.572 42.059 -0.437 0.000 1.976 138 L HN 2.033 nan 8.230 nan 0.000 0.939 139 G N -1.611 107.050 108.800 -0.232 0.000 2.184 139 G HA2 -0.023 3.937 3.960 0.000 0.000 0.264 139 G HA3 -0.023 3.937 3.960 0.000 0.000 0.264 139 G C 1.088 175.932 174.900 -0.094 0.000 0.975 139 G CA 0.564 45.604 45.100 -0.099 0.000 0.642 139 G HN 1.918 nan 8.290 nan 0.000 0.536 140 G N -1.192 107.552 108.800 -0.093 0.000 2.147 140 G HA2 0.126 4.086 3.960 0.000 0.000 0.244 140 G HA3 0.126 4.086 3.960 0.000 0.000 0.244 140 G C 1.725 176.604 174.900 -0.035 0.000 1.005 140 G CA 1.100 46.169 45.100 -0.051 0.000 0.713 140 G HN 1.928 nan 8.290 nan 0.000 0.515 141 G N -0.265 108.506 108.800 -0.048 0.000 2.484 141 G HA2 0.443 4.403 3.960 0.000 0.000 0.218 141 G HA3 0.443 4.403 3.960 0.000 0.000 0.218 141 G C 1.870 176.871 174.900 0.169 0.000 1.130 141 G CA 1.625 46.725 45.100 0.000 0.000 0.784 141 G HN 2.107 nan 8.290 nan 0.000 0.543 142 G N 0.245 109.132 108.800 0.145 0.000 2.582 142 G HA2 0.110 4.070 3.960 0.000 0.000 0.288 142 G HA3 0.110 4.070 3.960 0.000 0.000 0.288 142 G C 0.771 175.800 174.900 0.215 0.000 1.247 142 G CA 0.727 45.913 45.100 0.143 0.000 0.972 142 G HN 1.496 nan 8.290 nan 0.000 0.557 143 A N 0.210 123.088 122.820 0.097 0.000 2.492 143 A HA 0.516 4.836 4.320 0.000 0.000 0.236 143 A C 1.003 178.535 177.584 -0.086 0.000 1.078 143 A CA 1.181 53.228 52.037 0.016 0.000 0.773 143 A CB 0.053 19.054 19.000 0.001 0.000 1.023 143 A HN 0.853 nan 8.150 nan 0.000 0.504 144 R N 0.606 120.983 120.500 -0.205 0.000 2.312 144 R HA 0.381 4.721 4.340 0.000 0.000 0.311 144 R C 0.707 176.906 176.300 -0.169 0.000 1.004 144 R CA -0.011 55.876 56.100 -0.356 0.000 0.902 144 R CB 1.104 31.182 30.300 -0.369 0.000 1.073 144 R HN 0.636 nan 8.270 nan 0.000 0.457 145 V N -0.977 118.861 119.914 -0.127 0.000 3.013 145 V HA 0.452 4.572 4.120 0.000 0.000 0.238 145 V C 0.587 176.633 176.094 -0.080 0.000 1.161 145 V CA 0.407 62.664 62.300 -0.073 0.000 1.170 145 V CB 0.323 32.127 31.823 -0.030 0.000 0.917 145 V HN 0.636 nan 8.190 nan 0.000 0.478 146 A N -0.903 121.866 122.820 -0.084 0.000 2.401 146 A HA 0.855 5.175 4.320 0.000 0.000 0.310 146 A C -0.991 176.557 177.584 -0.060 0.000 1.075 146 A CA -0.047 51.949 52.037 -0.067 0.000 0.746 146 A CB 1.871 20.832 19.000 -0.066 0.000 1.277 146 A HN 0.803 nan 8.150 nan 0.000 0.425 147 c N 0.442 119.015 118.600 -0.046 0.000 3.170 147 c HA 0.936 5.506 4.570 0.000 0.000 0.319 147 c C -0.106 173.977 174.090 -0.012 0.000 1.260 147 c CA 0.569 56.873 56.329 -0.041 0.000 1.374 147 c CB 1.185 43.648 42.510 -0.077 0.000 1.739 147 c HN 1.814 nan 8.230 nan 0.000 0.479 148 G N 2.823 111.627 108.800 0.006 0.000 2.766 148 G HA2 0.577 4.538 3.960 0.000 0.000 0.297 148 G HA3 0.577 4.538 3.960 0.000 0.000 0.297 148 G C -1.660 173.255 174.900 0.026 0.000 1.431 148 G CA -0.262 44.850 45.100 0.021 0.000 1.042 148 G HN 0.919 nan 8.290 nan 0.000 0.542 149 V N 2.808 122.733 119.914 0.018 0.000 2.465 149 V HA 0.344 4.464 4.120 0.000 0.000 0.279 149 V C 0.410 176.518 176.094 0.023 0.000 1.045 149 V CA -0.446 61.864 62.300 0.017 0.000 0.938 149 V CB 1.404 33.227 31.823 0.001 0.000 0.986 149 V HN 0.593 nan 8.190 nan 0.000 0.467 150 I N 5.518 126.105 120.570 0.029 0.000 2.291 150 I HA 0.277 4.447 4.170 0.000 0.000 0.292 150 I C 0.486 176.606 176.117 0.005 0.000 1.064 150 I CA 0.083 61.401 61.300 0.030 0.000 1.269 150 I CB 0.341 38.371 38.000 0.049 0.000 1.418 150 I HN 0.695 nan 8.210 nan 0.000 0.485 151 Q N 0.000 119.802 119.800 0.003 0.000 2.315 151 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 151 Q CA 0.000 55.799 55.803 -0.007 0.000 1.022 151 Q CB 0.000 28.735 28.738 -0.006 0.000 1.108 151 Q HN 0.000 nan 8.270 nan 0.000 0.481