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 2bfv_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLQESGGG LVNLGGSMTL ScVASGFTFN TYYMSWVRQT PEKTLELVAA DATA SEQUENCE INSDGEPIYY PDTLKGRVTI SRDNAKKTLY LQMSSLNFED TALYYcARLN DATA SEQUENCE YAVYGMDYWG QGTTVTVSS 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 0.000 175.951 176.000 -0.081 0.000 1.003 1 Q CA 0.000 55.763 55.803 -0.066 0.000 1.022 1 Q CB 0.000 28.708 28.738 -0.050 0.000 1.108 2 V N 5.010 124.801 119.914 -0.206 0.000 2.439 2 V HA 0.393 4.550 4.120 0.061 0.000 0.271 2 V C -0.375 175.609 176.094 -0.183 0.000 1.040 2 V CA 0.134 62.283 62.300 -0.252 0.000 1.002 2 V CB 0.945 32.322 31.823 -0.742 0.000 1.000 2 V HN 0.605 nan 8.190 nan 0.000 0.477 3 Q N 5.489 125.285 119.800 -0.006 0.000 2.323 3 Q HA 0.640 5.016 4.340 0.061 0.000 0.271 3 Q C -1.214 174.839 176.000 0.087 0.000 1.048 3 Q CA -0.487 55.331 55.803 0.025 0.000 0.792 3 Q CB 3.111 31.856 28.738 0.012 0.000 1.280 3 Q HN 0.612 nan 8.270 nan 0.000 0.441 4 L N 1.553 122.825 121.223 0.082 0.000 2.385 4 L HA 0.513 4.889 4.340 0.061 0.000 0.273 4 L C -0.446 176.465 176.870 0.068 0.000 0.990 4 L CA -0.468 54.420 54.840 0.080 0.000 0.821 4 L CB 2.345 44.456 42.059 0.087 0.000 1.279 4 L HN 0.457 nan 8.230 nan 0.000 0.412 5 Q N 2.490 122.315 119.800 0.041 0.000 2.290 5 Q HA 0.375 4.752 4.340 0.061 0.000 0.269 5 Q C -1.370 174.682 176.000 0.087 0.000 1.016 5 Q CA -0.717 55.126 55.803 0.065 0.000 0.754 5 Q CB 2.130 30.895 28.738 0.045 0.000 1.247 5 Q HN 0.528 nan 8.270 nan 0.000 0.451 6 E N 1.149 121.432 120.200 0.140 0.000 2.277 6 E HA 0.512 4.899 4.350 0.061 0.000 0.274 6 E C -0.762 175.944 176.600 0.178 0.000 1.022 6 E CA -0.267 56.266 56.400 0.221 0.000 0.853 6 E CB 1.687 31.598 29.700 0.351 0.000 1.086 6 E HN 0.585 nan 8.360 nan 0.000 0.397 7 S N -0.253 115.561 115.700 0.190 0.000 2.671 7 S HA 0.744 5.250 4.470 0.061 0.000 0.277 7 S C 0.605 175.264 174.600 0.099 0.000 1.165 7 S CA -0.448 57.824 58.200 0.120 0.000 0.822 7 S CB 1.529 64.782 63.200 0.089 0.000 1.150 7 S HN 1.051 nan 8.310 nan 0.000 0.479 8 G N -0.565 108.266 108.800 0.051 0.000 2.176 8 G HA2 0.033 4.030 3.960 0.061 0.000 0.232 8 G HA3 0.033 4.030 3.960 0.061 0.000 0.232 8 G C 0.652 175.536 174.900 -0.026 0.000 0.986 8 G CA 0.134 45.239 45.100 0.008 0.000 0.643 8 G HN 1.466 nan 8.290 nan 0.000 0.522 9 G N -0.750 108.046 108.800 -0.006 0.000 2.651 9 G HA2 0.799 4.796 3.960 0.061 0.000 0.260 9 G HA3 0.799 4.796 3.960 0.061 0.000 0.260 9 G C 0.755 175.650 174.900 -0.009 0.000 1.216 9 G CA 1.064 46.153 45.100 -0.018 0.000 0.913 9 G HN 1.836 nan 8.290 nan 0.000 0.535 10 G N -1.587 107.210 108.800 -0.005 0.000 2.291 10 G HA2 0.273 4.269 3.960 0.061 0.000 0.249 10 G HA3 0.273 4.269 3.960 0.061 0.000 0.249 10 G C -1.165 173.734 174.900 -0.002 0.000 1.340 10 G CA -0.371 44.730 45.100 0.002 0.000 1.017 10 G HN 1.118 nan 8.290 nan 0.000 0.470 11 L N 1.220 122.442 121.223 -0.002 0.000 2.319 11 L HA 0.655 5.032 4.340 0.061 0.000 0.280 11 L C 0.620 177.477 176.870 -0.023 0.000 1.099 11 L CA -0.667 54.172 54.840 -0.002 0.000 0.828 11 L CB 1.023 43.086 42.059 0.007 0.000 1.150 11 L HN 1.045 nan 8.230 nan 0.000 0.442 12 V N 2.074 121.968 119.914 -0.033 0.000 2.715 12 V HA 0.604 4.761 4.120 0.061 0.000 0.310 12 V C -0.366 175.690 176.094 -0.063 0.000 1.054 12 V CA -1.031 61.233 62.300 -0.059 0.000 0.928 12 V CB 1.768 33.541 31.823 -0.084 0.000 1.007 12 V HN 0.719 nan 8.190 nan 0.000 0.437 13 N N 2.213 120.869 118.700 -0.073 0.000 2.529 13 N HA 0.403 5.180 4.740 0.061 0.000 0.278 13 N C -0.382 175.047 175.510 -0.134 0.000 1.146 13 N CA -0.283 52.717 53.050 -0.082 0.000 0.980 13 N CB 1.646 40.094 38.487 -0.066 0.000 1.124 13 N HN 0.890 nan 8.380 nan 0.000 0.458 14 L N 1.143 122.259 121.223 -0.178 0.000 2.490 14 L HA 0.216 4.592 4.340 0.061 0.000 0.274 14 L C 1.416 178.174 176.870 -0.188 0.000 1.201 14 L CA 1.105 55.770 54.840 -0.292 0.000 0.869 14 L CB 0.017 41.829 42.059 -0.413 0.000 1.123 14 L HN 0.869 nan 8.230 nan 0.000 0.484 15 G N 2.406 111.093 108.800 -0.188 0.000 2.184 15 G HA2 -0.270 3.726 3.960 0.061 0.000 0.264 15 G HA3 -0.270 3.726 3.960 0.061 0.000 0.264 15 G C 0.595 175.431 174.900 -0.106 0.000 0.975 15 G CA 0.412 45.435 45.100 -0.127 0.000 0.642 15 G HN 1.209 nan 8.290 nan 0.000 0.536 16 G N -0.331 108.403 108.800 -0.111 0.000 2.485 16 G HA2 0.710 4.707 3.960 0.061 0.000 0.260 16 G HA3 0.710 4.707 3.960 0.061 0.000 0.260 16 G C 0.364 175.203 174.900 -0.102 0.000 1.459 16 G CA 1.025 46.067 45.100 -0.097 0.000 1.060 16 G HN 1.834 nan 8.290 nan 0.000 0.546 17 S N -1.800 113.840 115.700 -0.100 0.000 2.579 17 S HA 0.714 5.221 4.470 0.061 0.000 0.272 17 S C -0.571 173.956 174.600 -0.121 0.000 1.141 17 S CA -0.638 57.495 58.200 -0.112 0.000 0.843 17 S CB 1.885 65.023 63.200 -0.103 0.000 1.122 17 S HN 1.270 nan 8.310 nan 0.000 0.468 18 M N -0.095 119.417 119.600 -0.147 0.000 2.622 18 M HA 0.746 5.263 4.480 0.061 0.000 0.276 18 M C -1.765 174.426 176.300 -0.181 0.000 1.265 18 M CA -0.530 54.672 55.300 -0.163 0.000 0.850 18 M CB 2.129 34.609 32.600 -0.200 0.000 1.720 18 M HN 0.487 nan 8.290 nan 0.000 0.465 19 T N 2.880 117.335 114.554 -0.165 0.000 2.906 19 T HA 0.578 4.965 4.350 0.061 0.000 0.302 19 T C -0.672 173.956 174.700 -0.119 0.000 1.002 19 T CA -0.590 61.421 62.100 -0.148 0.000 0.988 19 T CB 0.922 69.708 68.868 -0.138 0.000 0.972 19 T HN 0.542 nan 8.240 nan 0.000 0.447 20 L N 2.411 123.518 121.223 -0.193 0.000 2.307 20 L HA 0.634 5.011 4.340 0.061 0.000 0.282 20 L C 0.378 177.338 176.870 0.151 0.000 1.051 20 L CA -0.642 54.091 54.840 -0.178 0.000 0.804 20 L CB 1.498 43.205 42.059 -0.587 0.000 1.197 20 L HN 0.541 nan 8.230 nan 0.000 0.431 21 S N 1.142 117.029 115.700 0.311 0.000 2.532 21 S HA 0.521 5.028 4.470 0.061 0.000 0.301 21 S C -1.000 173.844 174.600 0.407 0.000 1.083 21 S CA -0.565 57.869 58.200 0.390 0.000 1.025 21 S CB 1.995 65.364 63.200 0.281 0.000 1.056 21 S HN 0.722 nan 8.310 nan 0.000 0.494 22 c N 3.342 122.080 118.600 0.229 0.000 2.432 22 c HA 0.740 5.347 4.570 0.061 0.000 0.334 22 c C -0.602 173.431 174.090 -0.095 0.000 1.155 22 c CA -0.410 55.953 56.329 0.057 0.000 1.335 22 c CB -0.146 42.264 42.510 -0.168 0.000 1.964 22 c HN 0.727 nan 8.230 nan 0.000 0.444 23 V N 7.029 126.889 119.914 -0.090 0.000 2.398 23 V HA 0.844 5.001 4.120 0.061 0.000 0.286 23 V C 0.414 176.404 176.094 -0.173 0.000 1.026 23 V CA 0.410 62.596 62.300 -0.190 0.000 0.868 23 V CB 1.361 33.101 31.823 -0.139 0.000 0.982 23 V HN 1.289 nan 8.190 nan 0.000 0.443 24 A N 5.367 127.994 122.820 -0.322 0.000 2.325 24 A HA 0.992 5.348 4.320 0.061 0.000 0.333 24 A C -0.123 177.282 177.584 -0.298 0.000 1.155 24 A CA 0.053 51.962 52.037 -0.214 0.000 0.814 24 A CB 1.617 20.471 19.000 -0.243 0.000 1.206 24 A HN 1.612 nan 8.150 nan 0.000 0.482 25 S N -0.569 115.032 115.700 -0.164 0.000 2.565 25 S HA 0.673 5.180 4.470 0.061 0.000 0.269 25 S C 0.231 174.823 174.600 -0.014 0.000 1.153 25 S CA 0.151 58.257 58.200 -0.156 0.000 0.835 25 S CB 0.988 64.132 63.200 -0.093 0.000 1.122 25 S HN 2.649 nan 8.310 nan 0.000 0.462 26 G N 0.328 109.113 108.800 -0.026 0.000 2.132 26 G HA2 0.016 4.013 3.960 0.061 0.000 0.234 26 G HA3 0.016 4.013 3.960 0.061 0.000 0.234 26 G C -0.247 174.762 174.900 0.181 0.000 0.989 26 G CA 0.535 45.669 45.100 0.057 0.000 0.676 26 G HN 2.140 nan 8.290 nan 0.000 0.522 27 F N -2.601 117.327 119.950 -0.036 0.000 2.744 27 F HA 0.643 5.181 4.527 0.019 0.000 0.311 27 F C -0.186 175.667 175.800 0.088 0.000 1.144 27 F CA -0.846 57.150 58.000 -0.007 0.000 0.938 27 F CB 0.384 39.299 39.000 -0.141 0.000 1.292 27 F HN 0.054 nan 8.300 nan 0.000 0.444 28 T N 3.950 118.647 114.554 0.239 0.000 2.825 28 T HA 0.048 4.435 4.350 0.061 0.000 0.270 28 T C 0.818 175.653 174.700 0.225 0.000 0.919 28 T CA 0.140 62.346 62.100 0.177 0.000 1.159 28 T CB -0.511 68.500 68.868 0.239 0.000 0.889 28 T HN 0.581 nan 8.240 nan 0.000 0.565 29 F N 4.630 124.388 119.950 -0.320 0.000 2.063 29 F HA -0.258 4.308 4.527 0.066 0.000 0.298 29 F C 2.244 178.115 175.800 0.119 0.000 1.109 29 F CA 2.025 59.861 58.000 -0.273 0.000 1.212 29 F CB -0.330 38.459 39.000 -0.352 0.000 0.973 29 F HN 0.679 nan 8.300 nan 0.000 0.480 30 N N -1.645 117.075 118.700 0.033 0.000 2.519 30 N HA -0.149 4.628 4.740 0.061 0.000 0.186 30 N C 1.085 176.595 175.510 -0.000 0.000 1.062 30 N CA 1.577 54.608 53.050 -0.032 0.000 0.910 30 N CB -0.683 37.831 38.487 0.046 0.000 0.958 30 N HN 0.303 nan 8.380 nan 0.000 0.445 31 T N -0.563 114.036 114.554 0.076 0.000 3.086 31 T HA 0.132 4.519 4.350 0.061 0.000 0.250 31 T C -0.653 173.940 174.700 -0.178 0.000 1.074 31 T CA 0.073 62.148 62.100 -0.042 0.000 0.988 31 T CB -0.130 68.689 68.868 -0.081 0.000 0.988 31 T HN 0.202 nan 8.240 nan 0.000 0.530 32 Y N 0.166 120.503 120.300 0.061 0.000 2.446 32 Y HA 0.503 5.101 4.550 0.080 0.000 0.345 32 Y C -0.414 175.561 175.900 0.125 0.000 0.984 32 Y CA -1.796 56.363 58.100 0.097 0.000 1.058 32 Y CB 0.986 39.536 38.460 0.150 0.000 1.220 32 Y HN -0.003 nan 8.280 nan 0.000 0.455 33 Y N 2.946 123.271 120.300 0.042 0.000 2.336 33 Y HA 0.372 4.956 4.550 0.057 0.000 0.331 33 Y C 0.182 176.061 175.900 -0.034 0.000 1.211 33 Y CA -1.095 56.984 58.100 -0.034 0.000 1.346 33 Y CB 0.577 39.009 38.460 -0.047 0.000 1.271 33 Y HN 0.368 nan 8.280 nan 0.000 0.538 34 M N 1.348 120.979 119.600 0.051 0.000 2.658 34 M HA 0.538 5.055 4.480 0.061 0.000 0.295 34 M C -0.355 175.915 176.300 -0.051 0.000 1.248 34 M CA -0.721 54.561 55.300 -0.030 0.000 0.843 34 M CB 2.178 34.747 32.600 -0.051 0.000 1.749 34 M HN 0.672 nan 8.290 nan 0.000 0.464 35 S N -0.580 115.037 115.700 -0.139 0.000 2.671 35 S HA 0.817 5.324 4.470 0.061 0.000 0.277 35 S C -2.291 172.201 174.600 -0.181 0.000 1.165 35 S CA -0.749 57.404 58.200 -0.078 0.000 0.822 35 S CB 1.917 65.063 63.200 -0.091 0.000 1.150 35 S HN 0.713 nan 8.310 nan 0.000 0.479 36 W N 0.515 121.848 121.300 0.055 0.000 2.781 36 W HA 0.685 5.396 4.660 0.085 0.000 0.333 36 W C -1.307 175.282 176.519 0.117 0.000 1.047 36 W CA -0.546 56.873 57.345 0.124 0.000 1.236 36 W CB 2.291 31.870 29.460 0.197 0.000 1.394 36 W HN 0.643 nan 8.180 nan 0.000 0.466 37 V N 4.135 124.277 119.914 0.380 0.000 2.735 37 V HA 0.636 4.793 4.120 0.061 0.000 0.310 37 V C -0.330 175.987 176.094 0.372 0.000 1.061 37 V CA -1.324 61.157 62.300 0.301 0.000 0.913 37 V CB 1.931 33.845 31.823 0.151 0.000 1.005 37 V HN 0.560 nan 8.190 nan 0.000 0.428 38 R N 2.778 123.386 120.500 0.180 0.000 2.740 38 R HA 0.779 5.156 4.340 0.061 0.000 0.282 38 R C -0.917 175.413 176.300 0.050 0.000 0.969 38 R CA -0.868 55.172 56.100 -0.099 0.000 0.918 38 R CB 2.162 32.094 30.300 -0.613 0.000 1.175 38 R HN 0.674 nan 8.270 nan 0.000 0.464 39 Q N 2.329 122.143 119.800 0.022 0.000 2.357 39 Q HA 0.223 4.600 4.340 0.061 0.000 0.266 39 Q C -0.773 175.226 176.000 -0.002 0.000 1.021 39 Q CA -0.633 55.222 55.803 0.086 0.000 0.784 39 Q CB 1.784 30.658 28.738 0.227 0.000 1.243 39 Q HN 0.838 nan 8.270 nan 0.000 0.465 40 T N 0.791 115.350 114.554 0.009 0.000 2.788 40 T HA 0.311 4.697 4.350 0.061 0.000 0.287 40 T C -1.840 172.876 174.700 0.026 0.000 1.007 40 T CA -1.416 60.690 62.100 0.010 0.000 1.005 40 T CB 0.597 69.478 68.868 0.022 0.000 1.012 40 T HN 0.447 nan 8.240 nan 0.000 0.530 41 P HA 0.031 nan 4.420 nan 0.000 0.228 41 P C 0.812 178.127 177.300 0.026 0.000 1.151 41 P CA 0.638 63.756 63.100 0.030 0.000 0.770 41 P CB 0.005 31.724 31.700 0.032 0.000 0.786 42 E N -0.454 119.761 120.200 0.025 0.000 2.371 42 E HA -0.008 4.379 4.350 0.061 0.000 0.194 42 E C 0.669 177.282 176.600 0.022 0.000 1.012 42 E CA 0.322 56.735 56.400 0.022 0.000 0.860 42 E CB -0.240 29.473 29.700 0.023 0.000 0.811 42 E HN -0.058 nan 8.360 nan 0.000 0.502 43 K N -0.990 119.427 120.400 0.028 0.000 3.456 43 K HA -0.105 4.252 4.320 0.061 0.000 0.297 43 K C -0.463 176.157 176.600 0.032 0.000 1.371 43 K CA 0.673 56.977 56.287 0.029 0.000 0.916 43 K CB -2.850 29.660 32.500 0.016 0.000 1.413 43 K HN 0.161 nan 8.250 nan 0.000 0.474 44 T N 1.962 116.538 114.554 0.037 0.000 2.817 44 T HA 0.538 4.925 4.350 0.061 0.000 0.293 44 T C 0.697 175.435 174.700 0.063 0.000 0.964 44 T CA -0.391 61.735 62.100 0.043 0.000 1.085 44 T CB 0.882 69.773 68.868 0.038 0.000 0.921 44 T HN 0.073 nan 8.240 nan 0.000 0.502 45 L N 3.373 124.645 121.223 0.080 0.000 2.309 45 L HA 0.617 4.994 4.340 0.061 0.000 0.282 45 L C 0.321 177.263 176.870 0.120 0.000 1.036 45 L CA -0.549 54.366 54.840 0.125 0.000 0.806 45 L CB 1.397 43.549 42.059 0.154 0.000 1.220 45 L HN 0.615 nan 8.230 nan 0.000 0.429 46 E N 2.673 122.955 120.200 0.137 0.000 2.308 46 E HA 0.305 4.692 4.350 0.061 0.000 0.275 46 E C -1.675 175.026 176.600 0.168 0.000 0.890 46 E CA -0.964 55.517 56.400 0.135 0.000 0.754 46 E CB 2.479 32.247 29.700 0.115 0.000 1.207 46 E HN 0.414 nan 8.360 nan 0.000 0.426 47 L N 5.883 127.214 121.223 0.180 0.000 2.325 47 L HA 0.178 4.555 4.340 0.061 0.000 0.284 47 L C 0.047 177.108 176.870 0.318 0.000 1.089 47 L CA 0.316 55.285 54.840 0.215 0.000 0.836 47 L CB 1.071 43.215 42.059 0.142 0.000 1.184 47 L HN 0.636 nan 8.230 nan 0.000 0.444 48 V N 4.841 124.936 119.914 0.303 0.000 2.407 48 V HA 0.316 4.473 4.120 0.061 0.000 0.245 48 V C 0.959 177.248 176.094 0.326 0.000 1.041 48 V CA 1.178 63.657 62.300 0.299 0.000 1.040 48 V CB -0.615 31.395 31.823 0.311 0.000 0.671 48 V HN 0.943 nan 8.190 nan 0.000 0.455 49 A N -1.268 121.769 122.820 0.363 0.000 2.599 49 A HA 0.836 5.193 4.320 0.061 0.000 0.294 49 A C -1.087 176.640 177.584 0.238 0.000 1.055 49 A CA 0.122 52.329 52.037 0.285 0.000 0.683 49 A CB 1.224 20.427 19.000 0.338 0.000 1.278 49 A HN 0.597 nan 8.150 nan 0.000 0.412 50 A N 0.981 123.872 122.820 0.119 0.000 2.401 50 A HA 0.888 5.245 4.320 0.061 0.000 0.310 50 A C -0.873 176.676 177.584 -0.059 0.000 1.075 50 A CA -0.444 51.623 52.037 0.051 0.000 0.746 50 A CB 1.071 20.113 19.000 0.069 0.000 1.277 50 A HN 1.740 nan 8.150 nan 0.000 0.425 51 I N 1.861 122.378 120.570 -0.089 0.000 2.722 51 I HA 0.352 4.558 4.170 0.061 0.000 0.295 51 I C -0.562 175.341 176.117 -0.357 0.000 1.161 51 I CA -0.818 60.383 61.300 -0.166 0.000 1.032 51 I CB 2.044 40.011 38.000 -0.057 0.000 1.244 51 I HN 1.025 nan 8.210 nan 0.000 0.421 52 N N 3.572 121.949 118.700 -0.539 0.000 2.447 52 N HA 0.226 5.003 4.740 0.061 0.000 0.271 52 N C 0.465 175.686 175.510 -0.482 0.000 1.226 52 N CA -0.630 51.787 53.050 -1.055 0.000 0.980 52 N CB 1.187 38.971 38.487 -1.171 0.000 1.206 52 N HN 0.529 nan 8.380 nan 0.000 0.558 53 S N 0.144 115.671 115.700 -0.288 0.000 2.380 53 S HA -0.197 4.309 4.470 0.061 0.000 0.229 53 S C 0.820 175.358 174.600 -0.104 0.000 1.043 53 S CA 1.512 59.660 58.200 -0.086 0.000 1.038 53 S CB -0.456 62.768 63.200 0.040 0.000 0.872 53 S HN 0.605 nan 8.310 nan 0.000 0.456 54 D N 0.714 121.051 120.400 -0.106 0.000 2.371 54 D HA 0.156 4.833 4.640 0.061 0.000 0.221 54 D C 1.379 177.641 176.300 -0.064 0.000 0.986 54 D CA 0.882 54.840 54.000 -0.070 0.000 0.899 54 D CB -0.427 40.332 40.800 -0.068 0.000 0.902 54 D HN 0.555 nan 8.370 nan 0.000 0.530 55 G N 1.773 110.520 108.800 -0.088 0.000 2.212 55 G HA2 -0.282 3.715 3.960 0.061 0.000 0.255 55 G HA3 -0.282 3.715 3.960 0.061 0.000 0.255 55 G C -0.030 174.847 174.900 -0.037 0.000 1.062 55 G CA 0.217 45.295 45.100 -0.037 0.000 0.815 55 G HN 0.425 nan 8.290 nan 0.000 0.497 56 E N 0.580 120.722 120.200 -0.097 0.000 2.191 56 E HA 0.547 4.934 4.350 0.061 0.000 0.263 56 E C -2.709 173.812 176.600 -0.133 0.000 0.881 56 E CA -2.703 53.645 56.400 -0.085 0.000 0.757 56 E CB 2.109 31.760 29.700 -0.081 0.000 1.147 56 E HN 0.064 nan 8.360 nan 0.000 0.414 57 P HA 0.005 nan 4.420 nan 0.000 0.262 57 P C 0.392 177.566 177.300 -0.211 0.000 1.199 57 P CA 0.390 63.360 63.100 -0.217 0.000 0.763 57 P CB 0.186 31.720 31.700 -0.277 0.000 0.790 58 I N 0.624 121.074 120.570 -0.200 0.000 3.968 58 I HA 0.385 4.592 4.170 0.061 0.000 0.328 58 I C -0.389 175.727 176.117 -0.001 0.000 1.290 58 I CA 0.042 61.283 61.300 -0.098 0.000 1.163 58 I CB 0.083 38.029 38.000 -0.090 0.000 1.024 58 I HN 0.138 nan 8.210 nan 0.000 0.413 59 Y N 0.825 120.947 120.300 -0.298 0.000 2.457 59 Y HA 0.537 5.122 4.550 0.059 0.000 0.322 59 Y C -2.365 173.323 175.900 -0.353 0.000 1.218 59 Y CA -1.182 56.786 58.100 -0.221 0.000 1.116 59 Y CB 1.022 39.426 38.460 -0.095 0.000 1.335 59 Y HN 0.036 nan 8.280 nan 0.000 0.452 60 Y N 5.541 125.278 120.300 -0.939 0.000 2.470 60 Y HA 0.536 5.122 4.550 0.059 0.000 0.341 60 Y C -2.523 172.796 175.900 -0.968 0.000 1.021 60 Y CA -2.717 54.918 58.100 -0.776 0.000 1.025 60 Y CB 2.012 40.283 38.460 -0.314 0.000 1.266 60 Y HN 0.385 nan 8.280 nan 0.000 0.448 61 P HA 0.032 nan 4.420 nan 0.000 0.269 61 P C 0.113 177.370 177.300 -0.072 0.000 1.215 61 P CA 0.182 63.193 63.100 -0.149 0.000 0.780 61 P CB 1.315 33.041 31.700 0.044 0.000 0.898 62 D N 0.921 121.318 120.400 -0.005 0.000 2.104 62 D HA -0.151 4.526 4.640 0.061 0.000 0.194 62 D C 1.871 178.167 176.300 -0.006 0.000 0.994 62 D CA 2.362 56.365 54.000 0.005 0.000 0.830 62 D CB -1.125 39.695 40.800 0.034 0.000 0.959 62 D HN 0.516 nan 8.370 nan 0.000 0.452 63 T N -1.044 113.516 114.554 0.009 0.000 2.822 63 T HA -0.133 4.254 4.350 0.061 0.000 0.270 63 T C 2.041 176.732 174.700 -0.014 0.000 1.064 63 T CA 0.915 63.019 62.100 0.007 0.000 1.131 63 T CB -0.295 68.591 68.868 0.029 0.000 0.858 63 T HN 0.180 nan 8.240 nan 0.000 0.483 64 L N -0.907 120.297 121.223 -0.032 0.000 2.575 64 L HA 0.305 4.681 4.340 0.061 0.000 0.228 64 L C 0.748 177.526 176.870 -0.154 0.000 1.075 64 L CA -0.339 54.459 54.840 -0.070 0.000 0.867 64 L CB -0.017 42.020 42.059 -0.037 0.000 1.097 64 L HN 0.062 nan 8.230 nan 0.000 0.485 65 K N 1.340 121.654 120.400 -0.144 0.000 2.491 65 K HA 0.201 4.558 4.320 0.061 0.000 0.279 65 K C 0.906 177.392 176.600 -0.190 0.000 1.026 65 K CA 0.849 57.005 56.287 -0.218 0.000 1.070 65 K CB 0.347 32.788 32.500 -0.098 0.000 0.887 65 K HN 0.300 nan 8.250 nan 0.000 0.481 66 G N 3.217 111.861 108.800 -0.260 0.000 2.905 66 G HA2 -0.278 3.719 3.960 0.061 0.000 0.199 66 G HA3 -0.278 3.719 3.960 0.061 0.000 0.199 66 G C 0.617 175.405 174.900 -0.186 0.000 1.370 66 G CA -0.071 44.923 45.100 -0.177 0.000 0.966 66 G HN 0.634 nan 8.290 nan 0.000 0.522 67 R N 0.470 120.863 120.500 -0.179 0.000 2.393 67 R HA 0.653 5.030 4.340 0.061 0.000 0.244 67 R C 0.292 176.483 176.300 -0.181 0.000 0.920 67 R CA 0.386 56.393 56.100 -0.154 0.000 1.076 67 R CB 0.862 31.095 30.300 -0.110 0.000 1.119 67 R HN 0.634 nan 8.270 nan 0.000 0.524 68 V N 1.018 120.769 119.914 -0.273 0.000 2.604 68 V HA 0.491 4.648 4.120 0.061 0.000 0.305 68 V C -1.221 174.655 176.094 -0.363 0.000 1.043 68 V CA -0.266 61.875 62.300 -0.265 0.000 0.888 68 V CB 2.241 33.948 31.823 -0.194 0.000 0.995 68 V HN 0.301 nan 8.190 nan 0.000 0.429 69 T N 7.777 122.265 114.554 -0.109 0.000 2.921 69 T HA 0.534 4.921 4.350 0.061 0.000 0.297 69 T C -0.854 173.958 174.700 0.186 0.000 1.013 69 T CA -0.160 61.971 62.100 0.052 0.000 0.990 69 T CB 1.403 70.273 68.868 0.002 0.000 1.023 69 T HN 0.681 nan 8.240 nan 0.000 0.447 70 I N 3.354 124.123 120.570 0.331 0.000 2.436 70 I HA 0.693 4.899 4.170 0.061 0.000 0.289 70 I C -0.447 175.823 176.117 0.256 0.000 1.010 70 I CA -0.204 61.280 61.300 0.307 0.000 1.098 70 I CB 1.158 39.357 38.000 0.331 0.000 1.266 70 I HN 0.831 nan 8.210 nan 0.000 0.434 71 S N 7.100 122.979 115.700 0.298 0.000 2.685 71 S HA 0.783 5.290 4.470 0.061 0.000 0.282 71 S C -1.029 173.755 174.600 0.307 0.000 1.159 71 S CA -0.999 57.365 58.200 0.273 0.000 0.833 71 S CB 2.263 65.624 63.200 0.269 0.000 1.151 71 S HN 0.840 nan 8.310 nan 0.000 0.485 72 R N -0.129 120.521 120.500 0.250 0.000 2.668 72 R HA 0.648 5.025 4.340 0.061 0.000 0.272 72 R C -2.266 174.167 176.300 0.222 0.000 1.019 72 R CA -0.648 55.579 56.100 0.212 0.000 0.894 72 R CB 1.547 31.976 30.300 0.216 0.000 1.228 72 R HN 0.581 nan 8.270 nan 0.000 0.460 73 D N 1.560 122.065 120.400 0.176 0.000 2.432 73 D HA 0.232 4.909 4.640 0.061 0.000 0.265 73 D C -0.091 176.295 176.300 0.144 0.000 1.160 73 D CA -0.494 53.610 54.000 0.172 0.000 0.911 73 D CB 0.688 41.618 40.800 0.218 0.000 1.052 73 D HN 0.714 nan 8.370 nan 0.000 0.508 74 N N 1.617 120.445 118.700 0.213 0.000 2.094 74 N HA -0.248 4.528 4.740 0.061 0.000 0.191 74 N C 1.664 177.251 175.510 0.129 0.000 1.023 74 N CA 1.343 54.562 53.050 0.283 0.000 0.857 74 N CB 0.234 38.845 38.487 0.206 0.000 1.013 74 N HN 0.442 nan 8.380 nan 0.000 0.426 75 A N 1.043 123.906 122.820 0.073 0.000 1.933 75 A HA -0.140 4.217 4.320 0.061 0.000 0.218 75 A C 1.999 179.573 177.584 -0.017 0.000 1.175 75 A CA 1.377 53.431 52.037 0.028 0.000 0.628 75 A CB -0.165 18.857 19.000 0.036 0.000 0.814 75 A HN 0.199 nan 8.150 nan 0.000 0.444 76 K N -1.642 118.738 120.400 -0.034 0.000 2.356 76 K HA 0.104 4.461 4.320 0.061 0.000 0.195 76 K C -0.084 176.377 176.600 -0.232 0.000 1.037 76 K CA 0.308 56.543 56.287 -0.086 0.000 1.014 76 K CB 0.172 32.651 32.500 -0.034 0.000 0.815 76 K HN 0.366 nan 8.250 nan 0.000 0.507 77 K N 0.825 121.025 120.400 -0.333 0.000 3.192 77 K HA -0.129 4.228 4.320 0.061 0.000 0.278 77 K C -1.125 174.753 176.600 -1.202 0.000 1.164 77 K CA 0.653 56.420 56.287 -0.866 0.000 0.816 77 K CB -1.633 30.479 32.500 -0.647 0.000 1.256 77 K HN 0.114 nan 8.250 nan 0.000 0.497 78 T N 0.605 114.727 114.554 -0.721 0.000 2.856 78 T HA 0.588 4.974 4.350 0.061 0.000 0.283 78 T C -0.773 173.668 174.700 -0.432 0.000 1.008 78 T CA -0.776 60.977 62.100 -0.578 0.000 0.997 78 T CB 1.869 70.438 68.868 -0.499 0.000 0.992 78 T HN 0.208 nan 8.240 nan 0.000 0.454 79 L N 3.272 124.322 121.223 -0.288 0.000 2.329 79 L HA 0.706 5.083 4.340 0.061 0.000 0.279 79 L C -1.760 175.112 176.870 0.003 0.000 1.014 79 L CA -0.482 54.353 54.840 -0.008 0.000 0.814 79 L CB 0.842 43.004 42.059 0.171 0.000 1.257 79 L HN 0.581 nan 8.230 nan 0.000 0.424 80 Y N 4.455 125.023 120.300 0.447 0.000 2.562 80 Y HA 0.736 5.330 4.550 0.074 0.000 0.343 80 Y C -0.862 175.204 175.900 0.276 0.000 1.025 80 Y CA -0.994 57.312 58.100 0.344 0.000 1.082 80 Y CB 1.936 40.487 38.460 0.152 0.000 1.264 80 Y HN 0.488 nan 8.280 nan 0.000 0.478 81 L N 2.165 123.407 121.223 0.033 0.000 2.409 81 L HA 0.550 4.927 4.340 0.061 0.000 0.272 81 L C -1.405 175.311 176.870 -0.257 0.000 0.980 81 L CA -0.614 53.998 54.840 -0.379 0.000 0.826 81 L CB 1.943 43.212 42.059 -1.317 0.000 1.268 81 L HN 0.701 nan 8.230 nan 0.000 0.407 82 Q N 5.380 125.084 119.800 -0.161 0.000 2.321 82 Q HA 0.638 5.014 4.340 0.061 0.000 0.270 82 Q C -1.286 174.616 176.000 -0.163 0.000 1.032 82 Q CA -0.415 55.293 55.803 -0.158 0.000 0.784 82 Q CB 2.704 31.376 28.738 -0.111 0.000 1.264 82 Q HN 0.641 nan 8.270 nan 0.000 0.448 83 M N 1.679 121.168 119.600 -0.185 0.000 2.393 83 M HA 0.468 4.984 4.480 0.061 0.000 0.316 83 M C -0.703 175.513 176.300 -0.139 0.000 1.087 83 M CA -0.455 54.750 55.300 -0.159 0.000 0.937 83 M CB 2.246 34.747 32.600 -0.165 0.000 1.668 83 M HN 0.696 nan 8.290 nan 0.000 0.438 84 S N 0.231 115.858 115.700 -0.121 0.000 2.689 84 S HA 0.615 5.122 4.470 0.061 0.000 0.306 84 S C 0.041 174.581 174.600 -0.099 0.000 1.104 84 S CA -0.764 57.371 58.200 -0.107 0.000 0.973 84 S CB 1.613 64.755 63.200 -0.098 0.000 1.121 84 S HN 0.762 nan 8.310 nan 0.000 0.523 85 S N 0.052 115.696 115.700 -0.093 0.000 3.559 85 S HA -0.133 4.373 4.470 0.061 0.000 0.369 85 S C 0.276 174.815 174.600 -0.101 0.000 0.987 85 S CA 0.185 58.331 58.200 -0.090 0.000 1.187 85 S CB -1.990 61.165 63.200 -0.076 0.000 0.914 85 S HN 0.617 nan 8.310 nan 0.000 0.480 86 L N 1.315 122.468 121.223 -0.117 0.000 2.529 86 L HA 0.078 4.455 4.340 0.061 0.000 0.287 86 L C 0.854 177.620 176.870 -0.173 0.000 1.241 86 L CA 0.446 55.209 54.840 -0.128 0.000 0.857 86 L CB 0.138 42.113 42.059 -0.140 0.000 1.113 86 L HN 0.667 nan 8.230 nan 0.000 0.504 87 N N 0.183 118.789 118.700 -0.158 0.000 3.038 87 N HA 0.362 5.139 4.740 0.061 0.000 0.307 87 N C -0.009 175.387 175.510 -0.191 0.000 1.441 87 N CA -0.849 52.070 53.050 -0.219 0.000 0.772 87 N CB 0.316 38.758 38.487 -0.076 0.000 1.651 87 N HN 0.209 nan 8.380 nan 0.000 0.593 88 F N -0.428 119.532 119.950 0.017 0.000 2.502 88 F HA 0.050 4.614 4.527 0.061 0.000 0.298 88 F C 2.144 177.963 175.800 0.032 0.000 1.111 88 F CA 0.736 58.749 58.000 0.023 0.000 1.445 88 F CB -0.371 38.639 39.000 0.017 0.000 1.081 88 F HN 0.758 nan 8.300 nan 0.000 0.558 89 E N 0.005 120.313 120.200 0.181 0.000 2.418 89 E HA -0.153 4.234 4.350 0.061 0.000 0.197 89 E C 0.782 177.447 176.600 0.109 0.000 1.026 89 E CA 1.195 57.669 56.400 0.124 0.000 0.862 89 E CB -0.323 29.432 29.700 0.092 0.000 0.799 89 E HN 0.249 nan 8.360 nan 0.000 0.518 90 D N 0.957 121.425 120.400 0.113 0.000 2.347 90 D HA -0.017 4.660 4.640 0.061 0.000 0.213 90 D C -0.056 176.369 176.300 0.209 0.000 0.985 90 D CA 0.549 54.644 54.000 0.159 0.000 0.879 90 D CB 0.076 40.928 40.800 0.086 0.000 0.919 90 D HN 0.054 nan 8.370 nan 0.000 0.526 91 T N 1.486 116.135 114.554 0.158 0.000 2.751 91 T HA 0.509 4.896 4.350 0.061 0.000 0.290 91 T C 0.208 174.976 174.700 0.114 0.000 0.919 91 T CA -0.043 62.149 62.100 0.153 0.000 1.136 91 T CB 0.656 69.612 68.868 0.146 0.000 0.875 91 T HN 0.144 nan 8.240 nan 0.000 0.532 92 A N 3.346 126.242 122.820 0.127 0.000 2.456 92 A HA 0.642 4.998 4.320 0.061 0.000 0.294 92 A C -2.022 175.574 177.584 0.019 0.000 1.057 92 A CA -0.903 51.122 52.037 -0.020 0.000 0.623 92 A CB 0.693 19.558 19.000 -0.226 0.000 1.338 92 A HN 0.640 nan 8.150 nan 0.000 0.464 93 L N 0.812 121.969 121.223 -0.110 0.000 2.272 93 L HA 0.747 5.124 4.340 0.061 0.000 0.289 93 L C -1.680 175.030 176.870 -0.267 0.000 1.032 93 L CA -0.220 54.555 54.840 -0.108 0.000 0.810 93 L CB 0.463 42.443 42.059 -0.133 0.000 1.205 93 L HN 0.535 nan 8.230 nan 0.000 0.422 94 Y N 4.923 125.152 120.300 -0.118 0.000 2.330 94 Y HA 0.566 5.147 4.550 0.052 0.000 0.336 94 Y C -0.855 175.092 175.900 0.078 0.000 1.036 94 Y CA -0.135 58.012 58.100 0.079 0.000 1.125 94 Y CB 1.236 39.777 38.460 0.135 0.000 1.194 94 Y HN 0.456 nan 8.280 nan 0.000 0.469 95 Y N 1.273 121.910 120.300 0.563 0.000 2.462 95 Y HA 0.561 5.131 4.550 0.033 0.000 0.346 95 Y C -0.117 175.831 175.900 0.080 0.000 0.976 95 Y CA -1.574 56.753 58.100 0.377 0.000 1.044 95 Y CB 1.369 40.096 38.460 0.446 0.000 1.230 95 Y HN 0.684 nan 8.280 nan 0.000 0.455 96 c N 0.695 119.217 118.600 -0.130 0.000 2.366 96 c HA 1.019 5.626 4.570 0.061 0.000 0.345 96 c C 0.074 173.972 174.090 -0.320 0.000 1.209 96 c CA -0.763 55.164 56.329 -0.669 0.000 2.050 96 c CB 0.163 42.079 42.510 -0.989 0.000 2.359 96 c HN 1.009 nan 8.230 nan 0.000 0.527 97 A N 2.439 124.994 122.820 -0.441 0.000 2.572 97 A HA 0.854 5.211 4.320 0.061 0.000 0.295 97 A C -0.774 176.597 177.584 -0.356 0.000 1.072 97 A CA -0.698 51.020 52.037 -0.533 0.000 0.691 97 A CB 1.254 19.570 19.000 -1.140 0.000 1.291 97 A HN 1.042 nan 8.150 nan 0.000 0.404 98 R N 1.613 121.938 120.500 -0.292 0.000 2.407 98 R HA 0.638 5.015 4.340 0.061 0.000 0.303 98 R C -1.395 174.801 176.300 -0.174 0.000 0.981 98 R CA -0.610 55.364 56.100 -0.210 0.000 0.905 98 R CB 0.716 30.809 30.300 -0.345 0.000 1.099 98 R HN 0.697 nan 8.270 nan 0.000 0.459 99 L N 4.511 125.695 121.223 -0.065 0.000 2.261 99 L HA 0.246 4.623 4.340 0.061 0.000 0.289 99 L C 0.217 177.108 176.870 0.035 0.000 1.059 99 L CA -0.388 54.420 54.840 -0.053 0.000 0.816 99 L CB 0.869 42.913 42.059 -0.025 0.000 1.191 99 L HN 0.602 nan 8.230 nan 0.000 0.431 100 N N 2.009 120.710 118.700 0.002 0.000 2.426 100 N HA -0.018 4.759 4.740 0.061 0.000 0.275 100 N C 0.511 176.062 175.510 0.069 0.000 1.019 100 N CA -0.284 52.812 53.050 0.077 0.000 0.941 100 N CB 1.303 39.803 38.487 0.022 0.000 1.123 100 N HN 0.490 nan 8.380 nan 0.000 0.486 101 Y N 4.843 125.125 120.300 -0.030 0.000 2.145 101 Y HA -0.110 4.475 4.550 0.059 0.000 0.286 101 Y C 2.077 178.022 175.900 0.075 0.000 1.145 101 Y CA 2.156 60.254 58.100 -0.004 0.000 1.148 101 Y CB -0.517 37.899 38.460 -0.074 0.000 0.981 101 Y HN 0.688 nan 8.280 nan 0.000 0.507 102 A N -0.496 122.201 122.820 -0.205 0.000 1.908 102 A HA -0.175 4.182 4.320 0.061 0.000 0.218 102 A C 2.352 179.815 177.584 -0.202 0.000 1.181 102 A CA 2.355 54.221 52.037 -0.284 0.000 0.627 102 A CB -1.323 17.616 19.000 -0.103 0.000 0.818 102 A HN 0.339 nan 8.150 nan 0.000 0.445 103 V N -3.026 116.830 119.914 -0.096 0.000 2.548 103 V HA -0.109 4.048 4.120 0.061 0.000 0.249 103 V C 1.224 177.329 176.094 0.019 0.000 1.055 103 V CA 1.202 63.470 62.300 -0.053 0.000 1.065 103 V CB -1.177 30.613 31.823 -0.055 0.000 0.681 103 V HN 0.677 nan 8.190 nan 0.000 0.462 104 Y N 0.554 120.751 120.300 -0.171 0.000 3.057 104 Y HA 0.020 4.609 4.550 0.064 0.000 0.192 104 Y C 0.324 176.177 175.900 -0.079 0.000 1.448 104 Y CA 0.933 58.956 58.100 -0.128 0.000 1.065 104 Y CB -1.069 37.293 38.460 -0.164 0.000 1.369 104 Y HN 0.407 nan 8.280 nan 0.000 0.460 105 G N 0.252 108.959 108.800 -0.156 0.000 2.335 105 G HA2 0.431 4.428 3.960 0.061 0.000 0.291 105 G HA3 0.431 4.428 3.960 0.061 0.000 0.291 105 G C -1.154 173.661 174.900 -0.141 0.000 1.261 105 G CA -0.780 44.224 45.100 -0.160 0.000 0.871 105 G HN 0.201 nan 8.290 nan 0.000 0.491 106 M N 2.283 121.795 119.600 -0.147 0.000 2.162 106 M HA 0.294 4.811 4.480 0.061 0.000 0.356 106 M C 0.956 177.185 176.300 -0.118 0.000 1.303 106 M CA -0.128 55.042 55.300 -0.215 0.000 1.116 106 M CB 1.248 33.595 32.600 -0.421 0.000 1.632 106 M HN 0.689 nan 8.290 nan 0.000 0.469 107 D N 1.616 121.902 120.400 -0.189 0.000 2.514 107 D HA -0.024 4.653 4.640 0.061 0.000 0.249 107 D C -0.412 175.576 176.300 -0.520 0.000 1.036 107 D CA 0.726 54.536 54.000 -0.316 0.000 0.911 107 D CB 0.232 40.844 40.800 -0.313 0.000 1.145 107 D HN 0.448 nan 8.370 nan 0.000 0.495 108 Y N -0.587 119.674 120.300 -0.066 0.000 2.391 108 Y HA 0.454 5.039 4.550 0.059 0.000 0.341 108 Y C -0.833 175.055 175.900 -0.020 0.000 0.965 108 Y CA -1.157 56.943 58.100 -0.001 0.000 1.067 108 Y CB 1.452 39.828 38.460 -0.141 0.000 1.199 108 Y HN -0.171 nan 8.280 nan 0.000 0.450 109 W N 1.204 122.520 121.300 0.026 0.000 2.639 109 W HA 0.726 5.406 4.660 0.033 0.000 0.347 109 W C 0.494 177.048 176.519 0.058 0.000 1.067 109 W CA -1.173 56.159 57.345 -0.022 0.000 1.218 109 W CB 1.125 30.480 29.460 -0.175 0.000 1.393 109 W HN 0.675 nan 8.180 nan 0.000 0.557 110 G N 0.061 109.064 108.800 0.339 0.000 2.535 110 G HA2 0.136 4.133 3.960 0.061 0.000 0.282 110 G HA3 0.136 4.133 3.960 0.061 0.000 0.282 110 G C 0.276 175.416 174.900 0.400 0.000 1.350 110 G CA -0.342 44.929 45.100 0.285 0.000 1.039 110 G HN 0.581 nan 8.290 nan 0.000 0.509 111 Q N -1.107 118.879 119.800 0.310 0.000 2.137 111 Q HA 0.267 4.644 4.340 0.061 0.000 0.198 111 Q C 1.186 177.390 176.000 0.341 0.000 0.960 111 Q CA 1.002 56.980 55.803 0.292 0.000 0.847 111 Q CB 0.038 28.878 28.738 0.171 0.000 0.915 111 Q HN 0.994 nan 8.270 nan 0.000 0.448 112 G N -0.431 108.508 108.800 0.232 0.000 2.515 112 G HA2 -0.118 3.878 3.960 0.061 0.000 0.686 112 G HA3 -0.118 3.878 3.960 0.061 0.000 0.686 112 G C -0.981 173.935 174.900 0.027 0.000 1.274 112 G CA -0.366 44.689 45.100 -0.074 0.000 0.874 112 G HN 0.037 nan 8.290 nan 0.000 0.631 113 T N 0.015 114.585 114.554 0.028 0.000 2.991 113 T HA 0.666 5.053 4.350 0.061 0.000 0.303 113 T C 0.007 174.770 174.700 0.105 0.000 1.015 113 T CA 0.390 62.543 62.100 0.089 0.000 1.007 113 T CB 1.225 70.171 68.868 0.132 0.000 1.034 113 T HN 1.011 nan 8.240 nan 0.000 0.446 114 T N 4.132 118.732 114.554 0.076 0.000 2.749 114 T HA 0.501 4.888 4.350 0.061 0.000 0.295 114 T C -0.171 174.589 174.700 0.100 0.000 0.936 114 T CA -0.416 61.741 62.100 0.095 0.000 1.060 114 T CB 0.748 69.650 68.868 0.058 0.000 0.904 114 T HN 0.458 nan 8.240 nan 0.000 0.500 115 V N 4.402 124.413 119.914 0.163 0.000 2.384 115 V HA 0.387 4.544 4.120 0.061 0.000 0.287 115 V C 0.232 176.391 176.094 0.107 0.000 1.020 115 V CA -0.802 61.550 62.300 0.087 0.000 0.850 115 V CB 1.652 33.475 31.823 0.000 0.000 0.987 115 V HN 0.959 nan 8.190 nan 0.000 0.436 116 T N 4.377 118.967 114.554 0.061 0.000 2.874 116 T HA 0.391 4.777 4.350 0.061 0.000 0.321 116 T C -0.040 174.691 174.700 0.052 0.000 1.075 116 T CA -0.340 61.801 62.100 0.069 0.000 0.966 116 T CB 1.033 69.937 68.868 0.060 0.000 1.001 116 T HN 0.323 nan 8.240 nan 0.000 0.476 117 V N 3.169 123.121 119.914 0.063 0.000 2.637 117 V HA 0.452 4.609 4.120 0.061 0.000 0.296 117 V C 0.659 176.800 176.094 0.079 0.000 1.046 117 V CA 0.061 62.363 62.300 0.003 0.000 1.066 117 V CB 1.399 33.168 31.823 -0.091 0.000 0.968 117 V HN 0.869 nan 8.190 nan 0.000 0.483 118 S N 2.583 118.289 115.700 0.010 0.000 2.661 118 S HA 0.782 5.288 4.470 0.061 0.000 0.285 118 S C -0.553 174.066 174.600 0.031 0.000 1.138 118 S CA -0.315 57.938 58.200 0.087 0.000 0.855 118 S CB 2.168 65.400 63.200 0.055 0.000 1.136 118 S HN 0.852 nan 8.310 nan 0.000 0.484 119 S N 0.000 115.772 115.700 0.120 0.000 2.498 119 S HA 0.000 4.507 4.470 0.061 0.000 0.327 119 S CA 0.000 58.258 58.200 0.096 0.000 1.107 119 S CB 0.000 63.334 63.200 0.224 0.000 0.593 119 S HN 0.000 nan 8.310 nan 0.000 0.517