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 1jd1_1_C DATA FIRST_RESID 3 DATA SEQUENCE TTLTPVICES APAAAASYSH AMKVNNLIFL SGQIPVTPDN KLVEGSIADK DATA SEQUENCE AEQVIQNIKN VLEASNSSLD RVVKVNIFLA DINHFAEFNS VYAKYFNTHK DATA SEQUENCE PARSCVAVAA LPLGVDMEME AIAAER 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 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.714 174.700 0.023 0.000 1.109 3 T CA 0.000 62.114 62.100 0.024 0.000 1.349 3 T CB 0.000 68.882 68.868 0.023 0.000 0.612 4 T N 1.414 115.985 114.554 0.029 0.000 3.291 4 T HA 0.576 4.926 4.350 -0.000 0.000 0.344 4 T C -1.368 173.353 174.700 0.035 0.000 1.293 4 T CA -0.552 61.565 62.100 0.028 0.000 1.108 4 T CB 0.769 69.653 68.868 0.028 0.000 1.231 4 T HN 0.687 nan 8.240 nan 0.000 0.474 5 L N 2.993 124.234 121.223 0.030 0.000 2.294 5 L HA 0.548 4.888 4.340 -0.000 0.000 0.283 5 L C -0.173 176.719 176.870 0.037 0.000 1.015 5 L CA -0.644 54.218 54.840 0.035 0.000 0.831 5 L CB 1.446 43.519 42.059 0.023 0.000 1.217 5 L HN 0.645 nan 8.230 nan 0.000 0.420 6 T N 4.272 118.855 114.554 0.049 0.000 2.791 6 T HA 0.371 4.721 4.350 -0.000 0.000 0.288 6 T C -2.477 172.256 174.700 0.056 0.000 0.999 6 T CA -1.293 60.835 62.100 0.046 0.000 0.952 6 T CB 1.577 70.473 68.868 0.046 0.000 0.938 6 T HN 0.314 nan 8.240 nan 0.000 0.444 7 P HA 0.344 nan 4.420 nan 0.000 0.278 7 P C -0.903 176.434 177.300 0.062 0.000 1.238 7 P CA -0.428 62.705 63.100 0.055 0.000 0.794 7 P CB 1.005 32.725 31.700 0.034 0.000 0.955 8 V N 4.653 124.619 119.914 0.086 0.000 2.417 8 V HA 0.377 4.497 4.120 -0.000 0.000 0.291 8 V C 0.492 176.669 176.094 0.139 0.000 1.024 8 V CA -0.565 61.798 62.300 0.105 0.000 0.861 8 V CB 1.390 33.286 31.823 0.121 0.000 0.985 8 V HN 0.403 nan 8.190 nan 0.000 0.436 9 I N 4.436 125.085 120.570 0.133 0.000 2.362 9 I HA 0.378 4.548 4.170 -0.000 0.000 0.289 9 I C -0.286 175.977 176.117 0.243 0.000 0.994 9 I CA -0.228 61.189 61.300 0.195 0.000 1.158 9 I CB 1.513 39.562 38.000 0.081 0.000 1.315 9 I HN 0.647 nan 8.210 nan 0.000 0.451 10 C N 7.024 126.575 119.300 0.419 0.000 2.281 10 C HA 0.320 4.780 4.460 -0.000 0.000 0.325 10 C C 1.619 176.645 174.990 0.059 0.000 1.282 10 C CA -0.455 58.617 59.018 0.090 0.000 1.640 10 C CB 0.351 28.010 27.740 -0.135 0.000 2.288 10 C HN 0.811 nan 8.230 nan 0.000 0.507 11 E N 2.127 122.354 120.200 0.044 0.000 2.110 11 E HA -0.101 4.249 4.350 -0.000 0.000 0.193 11 E C 1.698 178.301 176.600 0.005 0.000 0.988 11 E CA 1.477 57.899 56.400 0.037 0.000 0.804 11 E CB -0.116 29.599 29.700 0.025 0.000 0.745 11 E HN 0.874 nan 8.360 nan 0.000 0.458 12 S N -0.294 115.389 115.700 -0.029 0.000 2.596 12 S HA 0.601 5.071 4.470 -0.000 0.000 0.248 12 S C 0.210 174.760 174.600 -0.083 0.000 1.162 12 S CA -0.297 57.878 58.200 -0.041 0.000 1.185 12 S CB 0.350 63.530 63.200 -0.033 0.000 0.833 12 S HN 0.200 nan 8.310 nan 0.000 0.472 13 A N 1.371 124.111 122.820 -0.133 0.000 2.498 13 A HA 0.877 5.196 4.320 -0.000 0.000 0.298 13 A C -3.167 174.366 177.584 -0.084 0.000 1.075 13 A CA -2.217 49.696 52.037 -0.207 0.000 0.714 13 A CB 0.728 19.395 19.000 -0.556 0.000 1.299 13 A HN 0.278 nan 8.150 nan 0.000 0.407 14 P HA 0.285 nan 4.420 nan 0.000 0.267 14 P C -0.037 177.373 177.300 0.184 0.000 1.200 14 P CA 0.294 63.440 63.100 0.077 0.000 0.772 14 P CB 0.509 32.259 31.700 0.083 0.000 0.855 15 A N 2.856 125.751 122.820 0.125 0.000 2.498 15 A HA 0.415 4.735 4.320 -0.000 0.000 0.239 15 A C 0.603 178.212 177.584 0.042 0.000 1.068 15 A CA 0.047 52.139 52.037 0.092 0.000 0.766 15 A CB -0.556 18.455 19.000 0.019 0.000 1.003 15 A HN 0.627 nan 8.150 nan 0.000 0.497 16 A N 1.776 124.521 122.820 -0.125 0.000 2.567 16 A HA 0.409 4.728 4.320 -0.000 0.000 0.240 16 A C 1.473 178.871 177.584 -0.311 0.000 1.053 16 A CA 0.442 52.223 52.037 -0.426 0.000 0.755 16 A CB -0.287 18.117 19.000 -0.992 0.000 0.978 16 A HN 2.042 nan 8.150 nan 0.000 0.507 17 A N 2.145 124.914 122.820 -0.085 0.000 2.121 17 A HA 0.418 4.738 4.320 -0.000 0.000 0.218 17 A C 1.237 178.826 177.584 0.008 0.000 1.154 17 A CA 1.884 53.953 52.037 0.053 0.000 0.679 17 A CB -0.406 18.716 19.000 0.203 0.000 0.795 17 A HN 2.166 nan 8.150 nan 0.000 0.458 18 A N -1.859 120.876 122.820 -0.141 0.000 2.534 18 A HA 0.609 4.929 4.320 -0.000 0.000 0.300 18 A C 0.209 177.626 177.584 -0.278 0.000 1.223 18 A CA 0.321 52.320 52.037 -0.064 0.000 0.666 18 A CB -0.166 18.951 19.000 0.195 0.000 1.316 18 A HN 0.444 nan 8.150 nan 0.000 0.468 19 S N 0.547 116.204 115.700 -0.073 0.000 4.120 19 S HA 0.499 4.969 4.470 -0.000 0.000 0.215 19 S C -0.851 173.756 174.600 0.011 0.000 1.347 19 S CA -0.018 58.133 58.200 -0.083 0.000 0.889 19 S CB -1.624 61.561 63.200 -0.024 0.000 1.585 19 S HN 1.077 nan 8.310 nan 0.000 0.447 20 Y N -0.674 119.602 120.300 -0.039 0.000 2.615 20 Y HA 0.756 5.306 4.550 -0.000 0.000 0.341 20 Y C -0.303 175.556 175.900 -0.068 0.000 1.089 20 Y CA -1.444 56.635 58.100 -0.034 0.000 1.049 20 Y CB 0.415 38.868 38.460 -0.010 0.000 1.296 20 Y HN 0.027 nan 8.280 nan 0.000 0.470 21 S N 1.236 117.039 115.700 0.172 0.000 2.616 21 S HA 0.179 4.648 4.470 -0.000 0.000 0.277 21 S C 0.628 175.355 174.600 0.212 0.000 1.234 21 S CA -0.618 57.615 58.200 0.054 0.000 1.028 21 S CB 0.376 63.614 63.200 0.063 0.000 0.988 21 S HN 0.780 nan 8.310 nan 0.000 0.522 22 H N 0.974 120.150 119.070 0.178 0.000 2.387 22 H HA 0.075 4.631 4.556 -0.000 0.000 0.299 22 H C 0.832 176.254 175.328 0.157 0.000 1.099 22 H CA 1.343 57.502 56.048 0.185 0.000 1.315 22 H CB -0.032 29.798 29.762 0.113 0.000 1.380 22 H HN 0.649 nan 8.280 nan 0.000 0.513 23 A N -0.366 122.606 122.820 0.254 0.000 2.601 23 A HA 0.553 4.873 4.320 -0.000 0.000 0.291 23 A C -1.328 176.354 177.584 0.163 0.000 1.075 23 A CA -0.647 51.505 52.037 0.193 0.000 0.671 23 A CB 1.837 20.935 19.000 0.162 0.000 1.277 23 A HN 0.108 nan 8.150 nan 0.000 0.417 24 M N 0.941 120.647 119.600 0.176 0.000 2.267 24 M HA 0.514 4.994 4.480 -0.000 0.000 0.289 24 M C -1.537 174.878 176.300 0.192 0.000 1.043 24 M CA -0.108 55.283 55.300 0.151 0.000 0.928 24 M CB 1.796 34.467 32.600 0.118 0.000 1.613 24 M HN 0.530 nan 8.290 nan 0.000 0.450 25 K N 3.409 123.894 120.400 0.141 0.000 2.185 25 K HA 0.700 5.019 4.320 -0.000 0.000 0.269 25 K C -1.380 175.300 176.600 0.134 0.000 0.987 25 K CA -0.993 55.379 56.287 0.141 0.000 0.865 25 K CB 2.369 34.924 32.500 0.091 0.000 1.090 25 K HN 0.545 nan 8.250 nan 0.000 0.450 26 V N 5.023 125.039 119.914 0.169 0.000 2.409 26 V HA 0.210 4.330 4.120 -0.000 0.000 0.290 26 V C -0.173 175.988 176.094 0.113 0.000 1.017 26 V CA -0.245 62.134 62.300 0.131 0.000 0.841 26 V CB 0.348 32.257 31.823 0.144 0.000 1.003 26 V HN 0.949 nan 8.190 nan 0.000 0.426 27 N N 4.825 123.570 118.700 0.075 0.000 1.293 27 N HA -0.285 4.455 4.740 -0.000 0.000 0.140 27 N C 0.921 176.464 175.510 0.055 0.000 0.753 27 N CA 2.095 55.180 53.050 0.059 0.000 0.979 27 N CB -0.814 37.708 38.487 0.058 0.000 1.228 27 N HN 1.000 nan 8.380 nan 0.000 0.509 28 N N 2.157 120.886 118.700 0.048 0.000 2.398 28 N HA 0.076 4.816 4.740 -0.000 0.000 0.188 28 N C 0.340 175.864 175.510 0.024 0.000 1.122 28 N CA 0.375 53.444 53.050 0.032 0.000 0.866 28 N CB 0.040 38.541 38.487 0.023 0.000 0.970 28 N HN 0.490 nan 8.380 nan 0.000 0.462 29 L N 0.776 122.026 121.223 0.044 0.000 2.344 29 L HA 0.529 4.869 4.340 -0.000 0.000 0.272 29 L C -0.224 176.651 176.870 0.009 0.000 1.035 29 L CA -0.878 53.956 54.840 -0.009 0.000 0.807 29 L CB 1.574 43.639 42.059 0.010 0.000 1.237 29 L HN -0.101 nan 8.230 nan 0.000 0.442 30 I N 1.555 122.055 120.570 -0.117 0.000 2.468 30 I HA 0.287 4.457 4.170 -0.000 0.000 0.285 30 I C -1.140 174.873 176.117 -0.174 0.000 1.039 30 I CA -0.207 61.075 61.300 -0.031 0.000 1.074 30 I CB 1.682 39.678 38.000 -0.006 0.000 1.228 30 I HN 0.269 nan 8.210 nan 0.000 0.436 31 F N 6.626 126.605 119.950 0.048 0.000 2.361 31 F HA 0.465 4.992 4.527 -0.000 0.000 0.364 31 F C -0.205 175.629 175.800 0.056 0.000 1.120 31 F CA -0.563 57.465 58.000 0.047 0.000 1.102 31 F CB 1.053 40.076 39.000 0.038 0.000 1.183 31 F HN 0.181 nan 8.300 nan 0.000 0.476 32 L N 2.461 123.779 121.223 0.159 0.000 2.334 32 L HA 0.411 4.751 4.340 -0.000 0.000 0.277 32 L C 0.502 177.449 176.870 0.128 0.000 1.075 32 L CA -0.050 54.874 54.840 0.140 0.000 0.804 32 L CB 1.275 43.394 42.059 0.101 0.000 1.174 32 L HN 0.464 nan 8.230 nan 0.000 0.438 33 S N 0.635 116.403 115.700 0.113 0.000 2.585 33 S HA 0.395 4.865 4.470 -0.000 0.000 0.273 33 S C 0.483 175.091 174.600 0.014 0.000 1.339 33 S CA -0.402 57.802 58.200 0.006 0.000 1.028 33 S CB 0.843 64.024 63.200 -0.033 0.000 0.906 33 S HN 0.841 nan 8.310 nan 0.000 0.528 34 G N 1.798 110.563 108.800 -0.058 0.000 2.340 34 G HA2 0.235 4.195 3.960 -0.000 0.000 0.245 34 G HA3 0.235 4.195 3.960 -0.000 0.000 0.245 34 G C -0.423 174.501 174.900 0.040 0.000 1.294 34 G CA -0.293 44.813 45.100 0.011 0.000 0.896 34 G HN 0.479 nan 8.290 nan 0.000 0.522 35 Q N 0.332 120.183 119.800 0.086 0.000 2.274 35 Q HA 0.522 4.862 4.340 -0.000 0.000 0.260 35 Q C 0.347 176.404 176.000 0.096 0.000 0.974 35 Q CA -0.478 55.382 55.803 0.095 0.000 0.876 35 Q CB 2.317 31.109 28.738 0.090 0.000 1.297 35 Q HN 0.712 nan 8.270 nan 0.000 0.446 36 I N -1.293 119.330 120.570 0.088 0.000 3.067 36 I HA 0.615 4.785 4.170 -0.000 0.000 0.312 36 I C -2.266 173.897 176.117 0.076 0.000 1.073 36 I CA -2.902 58.448 61.300 0.083 0.000 1.016 36 I CB 2.411 40.454 38.000 0.071 0.000 1.227 36 I HN 0.259 nan 8.210 nan 0.000 0.456 37 P HA 0.174 nan 4.420 nan 0.000 0.241 37 P C -0.728 176.602 177.300 0.049 0.000 1.760 37 P CA 0.131 63.268 63.100 0.063 0.000 1.081 37 P CB 0.134 31.875 31.700 0.069 0.000 1.975 38 V N 2.233 122.175 119.914 0.046 0.000 2.709 38 V HA 0.313 4.433 4.120 -0.000 0.000 0.308 38 V C 0.917 177.030 176.094 0.031 0.000 1.062 38 V CA -0.528 61.796 62.300 0.040 0.000 0.901 38 V CB 2.389 34.242 31.823 0.049 0.000 1.003 38 V HN 0.379 nan 8.190 nan 0.000 0.425 39 T N 2.243 116.811 114.554 0.023 0.000 2.766 39 T HA 0.260 4.610 4.350 -0.000 0.000 0.295 39 T C -1.883 172.825 174.700 0.013 0.000 1.024 39 T CA -1.334 60.774 62.100 0.014 0.000 1.018 39 T CB 1.104 69.978 68.868 0.011 0.000 1.002 39 T HN 0.442 nan 8.240 nan 0.000 0.532 40 P HA 0.022 nan 4.420 nan 0.000 0.225 40 P C 0.688 177.996 177.300 0.013 0.000 1.148 40 P CA 0.750 63.851 63.100 0.001 0.000 0.779 40 P CB 0.041 31.734 31.700 -0.011 0.000 0.780 41 D N -1.168 119.240 120.400 0.013 0.000 2.328 41 D HA 0.062 4.702 4.640 -0.000 0.000 0.226 41 D C 0.135 176.446 176.300 0.018 0.000 1.066 41 D CA 0.225 54.234 54.000 0.015 0.000 0.861 41 D CB -0.652 40.155 40.800 0.011 0.000 0.912 41 D HN 0.176 nan 8.370 nan 0.000 0.521 42 N N 0.036 118.750 118.700 0.023 0.000 2.829 42 N HA -0.170 4.570 4.740 -0.000 0.000 0.250 42 N C -0.525 175.000 175.510 0.024 0.000 1.090 42 N CA 0.481 53.547 53.050 0.028 0.000 0.781 42 N CB -0.971 37.532 38.487 0.026 0.000 1.124 42 N HN 0.180 nan 8.380 nan 0.000 0.559 43 K N 0.846 121.258 120.400 0.021 0.000 2.234 43 K HA 0.330 4.650 4.320 -0.000 0.000 0.282 43 K C -0.094 176.520 176.600 0.023 0.000 1.039 43 K CA -0.797 55.501 56.287 0.020 0.000 0.928 43 K CB 1.204 33.714 32.500 0.016 0.000 1.039 43 K HN 0.042 nan 8.250 nan 0.000 0.470 44 L N 3.950 125.187 121.223 0.024 0.000 2.462 44 L HA 0.032 4.372 4.340 -0.000 0.000 0.272 44 L C -0.624 176.261 176.870 0.025 0.000 1.166 44 L CA 0.126 54.982 54.840 0.027 0.000 0.880 44 L CB 0.725 42.800 42.059 0.026 0.000 1.142 44 L HN 0.304 nan 8.230 nan 0.000 0.473 45 V N 5.854 125.784 119.914 0.028 0.000 2.555 45 V HA 0.238 4.358 4.120 -0.000 0.000 0.286 45 V C 0.323 176.432 176.094 0.024 0.000 1.044 45 V CA -0.350 61.965 62.300 0.025 0.000 1.026 45 V CB 0.851 32.691 31.823 0.028 0.000 0.981 45 V HN 0.806 nan 8.190 nan 0.000 0.480 46 E N 2.372 122.584 120.200 0.020 0.000 2.244 46 E HA 0.775 5.125 4.350 -0.000 0.000 0.266 46 E C 0.352 176.960 176.600 0.015 0.000 0.914 46 E CA 0.124 56.535 56.400 0.018 0.000 0.794 46 E CB 2.218 31.929 29.700 0.017 0.000 1.210 46 E HN 0.945 nan 8.360 nan 0.000 0.414 47 G N 0.926 109.733 108.800 0.012 0.000 2.236 47 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.231 47 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.231 47 G C -0.567 174.333 174.900 -0.001 0.000 1.334 47 G CA -0.339 44.766 45.100 0.008 0.000 1.137 47 G HN 0.675 nan 8.290 nan 0.000 0.482 48 S N -0.292 115.406 115.700 -0.004 0.000 2.645 48 S HA 0.594 5.064 4.470 -0.000 0.000 0.266 48 S C 1.622 176.208 174.600 -0.024 0.000 1.258 48 S CA -0.087 58.101 58.200 -0.019 0.000 0.990 48 S CB 1.053 64.247 63.200 -0.011 0.000 0.967 48 S HN 0.738 nan 8.310 nan 0.000 0.556 49 I N 1.089 121.626 120.570 -0.056 0.000 2.208 49 I HA -0.171 3.999 4.170 -0.000 0.000 0.245 49 I C 2.833 178.966 176.117 0.028 0.000 1.097 49 I CA 1.860 63.141 61.300 -0.032 0.000 1.363 49 I CB -2.137 35.824 38.000 -0.065 0.000 1.051 49 I HN 0.883 nan 8.210 nan 0.000 0.413 50 A N 0.481 123.306 122.820 0.008 0.000 1.902 50 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 50 A C 1.995 179.593 177.584 0.024 0.000 1.181 50 A CA 1.874 53.916 52.037 0.010 0.000 0.623 50 A CB -0.568 18.432 19.000 -0.000 0.000 0.818 50 A HN 0.368 nan 8.150 nan 0.000 0.443 51 D N -0.183 120.229 120.400 0.020 0.000 2.117 51 D HA -0.129 4.511 4.640 -0.000 0.000 0.197 51 D C 1.944 178.263 176.300 0.032 0.000 0.987 51 D CA 1.480 55.493 54.000 0.022 0.000 0.829 51 D CB -0.226 40.584 40.800 0.016 0.000 0.961 51 D HN 0.515 nan 8.370 nan 0.000 0.460 52 K N 0.666 121.092 120.400 0.043 0.000 2.025 52 K HA 0.010 4.329 4.320 -0.000 0.000 0.207 52 K C 2.191 178.847 176.600 0.093 0.000 1.049 52 K CA 1.046 57.371 56.287 0.064 0.000 0.933 52 K CB -0.073 32.468 32.500 0.070 0.000 0.714 52 K HN -0.005 nan 8.250 nan 0.000 0.438 53 A N 1.730 124.621 122.820 0.119 0.000 1.933 53 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 53 A C 1.938 179.548 177.584 0.043 0.000 1.175 53 A CA 1.425 53.548 52.037 0.143 0.000 0.628 53 A CB -0.299 18.740 19.000 0.066 0.000 0.814 53 A HN 0.191 nan 8.150 nan 0.000 0.444 54 E N -0.629 119.583 120.200 0.020 0.000 2.077 54 E HA -0.248 4.102 4.350 -0.000 0.000 0.193 54 E C 2.179 178.745 176.600 -0.057 0.000 0.989 54 E CA 1.673 58.059 56.400 -0.024 0.000 0.800 54 E CB -0.250 29.469 29.700 0.032 0.000 0.746 54 E HN 0.727 nan 8.360 nan 0.000 0.452 55 Q N 0.845 120.640 119.800 -0.009 0.000 2.079 55 Q HA -0.095 4.245 4.340 -0.000 0.000 0.200 55 Q C 2.200 178.194 176.000 -0.009 0.000 0.974 55 Q CA 1.139 56.936 55.803 -0.009 0.000 0.840 55 Q CB -0.259 28.488 28.738 0.014 0.000 0.898 55 Q HN 0.069 nan 8.270 nan 0.000 0.430 56 V N 0.398 120.329 119.914 0.028 0.000 2.255 56 V HA -0.272 3.848 4.120 -0.000 0.000 0.247 56 V C 2.249 178.351 176.094 0.013 0.000 1.051 56 V CA 1.985 64.319 62.300 0.057 0.000 1.018 56 V CB -0.552 31.354 31.823 0.138 0.000 0.641 56 V HN 0.397 nan 8.190 nan 0.000 0.445 57 I N -0.323 120.215 120.570 -0.054 0.000 2.286 57 I HA -0.278 3.891 4.170 -0.000 0.000 0.248 57 I C 2.621 178.605 176.117 -0.221 0.000 1.115 57 I CA 1.553 62.746 61.300 -0.179 0.000 1.392 57 I CB -0.314 37.400 38.000 -0.476 0.000 1.065 57 I HN 0.346 nan 8.210 nan 0.000 0.418 58 Q N 1.279 120.958 119.800 -0.202 0.000 2.084 58 Q HA -0.198 4.142 4.340 -0.000 0.000 0.202 58 Q C 1.872 177.819 176.000 -0.089 0.000 0.978 58 Q CA 1.775 57.490 55.803 -0.147 0.000 0.844 58 Q CB -0.146 28.531 28.738 -0.102 0.000 0.898 58 Q HN 0.394 nan 8.270 nan 0.000 0.426 59 N N -0.007 118.657 118.700 -0.060 0.000 2.069 59 N HA -0.130 4.610 4.740 -0.000 0.000 0.191 59 N C 1.520 177.005 175.510 -0.041 0.000 1.031 59 N CA 1.400 54.423 53.050 -0.046 0.000 0.852 59 N CB -0.302 38.175 38.487 -0.017 0.000 1.018 59 N HN 0.283 nan 8.380 nan 0.000 0.423 60 I N 1.402 121.961 120.570 -0.018 0.000 2.226 60 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 60 I C 2.269 178.379 176.117 -0.011 0.000 1.100 60 I CA 1.065 62.371 61.300 0.011 0.000 1.374 60 I CB -0.820 37.215 38.000 0.057 0.000 1.057 60 I HN 0.248 nan 8.210 nan 0.000 0.413 61 K N 1.033 121.402 120.400 -0.053 0.000 2.057 61 K HA -0.197 4.123 4.320 -0.000 0.000 0.207 61 K C 1.860 178.435 176.600 -0.042 0.000 1.049 61 K CA 1.565 57.817 56.287 -0.059 0.000 0.931 61 K CB 0.049 32.488 32.500 -0.101 0.000 0.714 61 K HN 0.247 nan 8.250 nan 0.000 0.440 62 N N 0.500 119.170 118.700 -0.050 0.000 2.120 62 N HA -0.142 4.598 4.740 -0.000 0.000 0.188 62 N C 1.810 177.295 175.510 -0.041 0.000 1.024 62 N CA 1.223 54.245 53.050 -0.047 0.000 0.852 62 N CB -0.452 37.998 38.487 -0.061 0.000 1.003 62 N HN 0.006 nan 8.380 nan 0.000 0.424 63 V N 1.586 121.473 119.914 -0.045 0.000 2.407 63 V HA -0.148 3.972 4.120 -0.000 0.000 0.248 63 V C 2.348 178.450 176.094 0.012 0.000 1.055 63 V CA 1.088 63.375 62.300 -0.021 0.000 1.049 63 V CB -0.502 31.318 31.823 -0.006 0.000 0.662 63 V HN 0.227 nan 8.190 nan 0.000 0.455 64 L N -0.159 121.069 121.223 0.009 0.000 2.046 64 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 64 L C 2.618 179.492 176.870 0.007 0.000 1.077 64 L CA 2.035 56.884 54.840 0.014 0.000 0.747 64 L CB -0.565 41.501 42.059 0.013 0.000 0.896 64 L HN 0.436 nan 8.230 nan 0.000 0.432 65 E N 0.529 120.727 120.200 -0.003 0.000 2.058 65 E HA -0.268 4.082 4.350 -0.000 0.000 0.194 65 E C 2.167 178.770 176.600 0.006 0.000 0.997 65 E CA 1.311 57.708 56.400 -0.004 0.000 0.801 65 E CB -0.033 29.660 29.700 -0.011 0.000 0.746 65 E HN 0.459 nan 8.360 nan 0.000 0.450 66 A N 0.239 123.066 122.820 0.011 0.000 2.070 66 A HA -0.079 4.241 4.320 -0.000 0.000 0.220 66 A C 2.120 179.725 177.584 0.034 0.000 1.159 66 A CA 1.475 53.526 52.037 0.024 0.000 0.656 66 A CB -0.130 18.891 19.000 0.035 0.000 0.800 66 A HN 0.228 nan 8.150 nan 0.000 0.453 67 S N -0.394 115.326 115.700 0.033 0.000 2.575 67 S HA 0.106 4.576 4.470 -0.000 0.000 0.215 67 S C 0.587 175.202 174.600 0.026 0.000 0.966 67 S CA 0.306 58.530 58.200 0.038 0.000 0.911 67 S CB -0.208 63.019 63.200 0.045 0.000 0.780 67 S HN 0.736 nan 8.310 nan 0.000 0.514 68 N N 1.324 120.034 118.700 0.017 0.000 2.746 68 N HA -0.165 4.575 4.740 -0.000 0.000 0.250 68 N C -0.564 174.948 175.510 0.003 0.000 1.055 68 N CA 0.823 53.878 53.050 0.009 0.000 0.699 68 N CB -1.431 37.063 38.487 0.012 0.000 0.919 68 N HN 0.340 nan 8.380 nan 0.000 0.548 69 S N -1.405 114.296 115.700 0.000 0.000 2.880 69 S HA 0.906 5.376 4.470 -0.000 0.000 0.308 69 S C -1.212 173.380 174.600 -0.013 0.000 1.195 69 S CA 0.353 58.549 58.200 -0.007 0.000 0.866 69 S CB 1.229 64.428 63.200 -0.001 0.000 1.254 69 S HN 1.061 nan 8.310 nan 0.000 0.571 70 S N -0.239 115.449 115.700 -0.019 0.000 2.636 70 S HA 0.470 4.940 4.470 -0.000 0.000 0.268 70 S C 0.488 175.079 174.600 -0.014 0.000 1.159 70 S CA -0.815 57.369 58.200 -0.027 0.000 0.815 70 S CB 0.270 63.442 63.200 -0.047 0.000 1.130 70 S HN 0.556 nan 8.310 nan 0.000 0.471 71 L N 0.898 122.110 121.223 -0.018 0.000 2.079 71 L HA -0.098 4.242 4.340 -0.000 0.000 0.210 71 L C 1.893 178.800 176.870 0.061 0.000 1.081 71 L CA 2.138 56.999 54.840 0.034 0.000 0.752 71 L CB -0.784 41.206 42.059 -0.114 0.000 0.896 71 L HN 0.921 nan 8.230 nan 0.000 0.433 72 D N -0.865 119.460 120.400 -0.125 0.000 2.378 72 D HA -0.138 4.502 4.640 -0.000 0.000 0.227 72 D C 1.632 177.464 176.300 -0.781 0.000 1.012 72 D CA 0.553 54.262 54.000 -0.485 0.000 0.905 72 D CB -0.142 40.469 40.800 -0.315 0.000 0.895 72 D HN 0.223 nan 8.370 nan 0.000 0.532 73 R N -0.087 120.244 120.500 -0.281 0.000 2.472 73 R HA 0.232 4.572 4.340 -0.000 0.000 0.279 73 R C -0.238 176.079 176.300 0.029 0.000 0.953 73 R CA -0.280 55.737 56.100 -0.138 0.000 1.088 73 R CB 1.124 31.380 30.300 -0.073 0.000 1.197 73 R HN 0.067 nan 8.270 nan 0.000 0.536 74 V N 2.113 122.127 119.914 0.167 0.000 2.572 74 V HA -0.038 4.081 4.120 -0.000 0.000 0.291 74 V C 1.451 177.680 176.094 0.225 0.000 1.039 74 V CA 0.295 62.719 62.300 0.206 0.000 1.055 74 V CB 1.496 33.491 31.823 0.286 0.000 0.969 74 V HN 0.123 nan 8.190 nan 0.000 0.482 75 V N 1.537 121.491 119.914 0.067 0.000 3.379 75 V HA 0.456 4.576 4.120 -0.000 0.000 0.249 75 V C 0.418 176.491 176.094 -0.035 0.000 1.184 75 V CA 0.452 62.769 62.300 0.027 0.000 1.106 75 V CB 0.201 32.022 31.823 -0.003 0.000 0.826 75 V HN 0.676 nan 8.190 nan 0.000 0.465 76 K N 0.279 120.647 120.400 -0.053 0.000 2.525 76 K HA 0.708 5.027 4.320 -0.000 0.000 0.254 76 K C -1.736 174.828 176.600 -0.060 0.000 0.934 76 K CA -0.463 55.786 56.287 -0.063 0.000 0.802 76 K CB 2.384 34.855 32.500 -0.048 0.000 1.295 76 K HN 0.023 nan 8.250 nan 0.000 0.433 77 V N 4.257 124.127 119.914 -0.074 0.000 2.656 77 V HA 0.548 4.668 4.120 -0.000 0.000 0.307 77 V C -0.803 175.241 176.094 -0.083 0.000 1.051 77 V CA -0.933 61.337 62.300 -0.049 0.000 0.893 77 V CB 2.092 33.892 31.823 -0.037 0.000 0.999 77 V HN 0.800 nan 8.190 nan 0.000 0.426 78 N N 4.324 122.975 118.700 -0.082 0.000 2.372 78 N HA 0.547 5.287 4.740 -0.000 0.000 0.285 78 N C -1.431 173.876 175.510 -0.338 0.000 1.008 78 N CA -0.535 52.371 53.050 -0.240 0.000 0.880 78 N CB 2.331 40.705 38.487 -0.189 0.000 1.239 78 N HN 0.396 nan 8.380 nan 0.000 0.484 79 I N 2.959 123.222 120.570 -0.513 0.000 2.404 79 I HA 0.436 4.606 4.170 -0.000 0.000 0.293 79 I C -0.601 175.094 176.117 -0.702 0.000 0.992 79 I CA -0.481 60.530 61.300 -0.483 0.000 1.149 79 I CB 0.642 38.355 38.000 -0.478 0.000 1.315 79 I HN 0.308 nan 8.210 nan 0.000 0.446 80 F N 6.086 125.943 119.950 -0.156 0.000 2.477 80 F HA 0.536 5.062 4.527 -0.000 0.000 0.335 80 F C 0.023 175.741 175.800 -0.137 0.000 1.130 80 F CA -0.544 57.386 58.000 -0.117 0.000 0.948 80 F CB 1.496 40.453 39.000 -0.072 0.000 1.154 80 F HN 0.113 nan 8.300 nan 0.000 0.439 81 L N 2.555 123.783 121.223 0.008 0.000 2.331 81 L HA 0.581 4.921 4.340 -0.000 0.000 0.275 81 L C 1.037 177.939 176.870 0.052 0.000 1.022 81 L CA -0.767 54.071 54.840 -0.002 0.000 0.812 81 L CB 1.942 43.989 42.059 -0.019 0.000 1.257 81 L HN 0.807 nan 8.230 nan 0.000 0.435 82 A N 0.744 123.607 122.820 0.071 0.000 2.119 82 A HA -0.007 4.312 4.320 -0.000 0.000 0.216 82 A C 0.307 177.918 177.584 0.045 0.000 1.152 82 A CA 0.883 52.957 52.037 0.063 0.000 0.708 82 A CB -0.175 18.870 19.000 0.075 0.000 0.805 82 A HN 0.726 nan 8.150 nan 0.000 0.460 83 D N -1.467 118.962 120.400 0.049 0.000 2.613 83 D HA 0.232 4.872 4.640 -0.000 0.000 0.230 83 D C 0.230 176.504 176.300 -0.043 0.000 1.365 83 D CA -0.594 53.385 54.000 -0.036 0.000 0.976 83 D CB 0.842 41.561 40.800 -0.135 0.000 1.415 83 D HN -0.080 nan 8.370 nan 0.000 0.589 84 I N 3.650 124.188 120.570 -0.053 0.000 2.530 84 I HA -0.163 4.007 4.170 -0.000 0.000 0.257 84 I C 1.347 177.461 176.117 -0.004 0.000 1.179 84 I CA 1.146 62.420 61.300 -0.043 0.000 1.440 84 I CB -0.115 37.822 38.000 -0.104 0.000 1.087 84 I HN 0.356 nan 8.210 nan 0.000 0.440 85 N N -0.258 118.390 118.700 -0.087 0.000 2.573 85 N HA -0.128 4.612 4.740 -0.000 0.000 0.187 85 N C 0.959 176.474 175.510 0.009 0.000 1.107 85 N CA 0.887 53.894 53.050 -0.072 0.000 0.918 85 N CB -0.485 37.911 38.487 -0.152 0.000 0.966 85 N HN 0.634 nan 8.380 nan 0.000 0.448 86 H N -1.595 117.555 119.070 0.133 0.000 2.529 86 H HA 0.090 4.646 4.556 -0.000 0.000 0.277 86 H C 1.095 176.565 175.328 0.236 0.000 1.004 86 H CA -0.491 55.651 56.048 0.157 0.000 1.167 86 H CB 0.171 30.013 29.762 0.133 0.000 1.445 86 H HN 0.039 nan 8.280 nan 0.000 0.554 87 F N 2.195 122.238 119.950 0.155 0.000 2.043 87 F HA -0.305 4.222 4.527 -0.000 0.000 0.297 87 F C 2.391 178.292 175.800 0.168 0.000 1.121 87 F CA 1.697 59.774 58.000 0.128 0.000 1.199 87 F CB -0.525 38.505 39.000 0.050 0.000 0.968 87 F HN 0.173 nan 8.300 nan 0.000 0.478 88 A N -0.206 122.688 122.820 0.124 0.000 1.902 88 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 88 A C 2.094 179.682 177.584 0.006 0.000 1.181 88 A CA 1.861 53.887 52.037 -0.019 0.000 0.623 88 A CB -0.926 18.115 19.000 0.069 0.000 0.818 88 A HN 0.584 nan 8.150 nan 0.000 0.443 89 E N -1.470 118.788 120.200 0.098 0.000 2.106 89 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 89 E C 1.729 178.366 176.600 0.061 0.000 0.984 89 E CA 1.261 57.707 56.400 0.077 0.000 0.806 89 E CB -0.263 29.502 29.700 0.108 0.000 0.750 89 E HN 0.706 nan 8.360 nan 0.000 0.458 90 F N 2.344 122.300 119.950 0.009 0.000 2.113 90 F HA -0.148 4.379 4.527 -0.000 0.000 0.297 90 F C 1.807 177.604 175.800 -0.004 0.000 1.103 90 F CA 1.255 59.264 58.000 0.015 0.000 1.248 90 F CB -0.105 38.910 39.000 0.025 0.000 0.999 90 F HN -0.095 nan 8.300 nan 0.000 0.475 91 N N 0.019 118.658 118.700 -0.101 0.000 2.205 91 N HA -0.208 4.531 4.740 -0.000 0.000 0.186 91 N C 2.149 177.594 175.510 -0.109 0.000 1.015 91 N CA 1.359 54.306 53.050 -0.171 0.000 0.862 91 N CB -0.779 37.515 38.487 -0.322 0.000 0.986 91 N HN 0.377 nan 8.380 nan 0.000 0.429 92 S N 0.228 115.864 115.700 -0.106 0.000 2.356 92 S HA -0.069 4.401 4.470 -0.000 0.000 0.223 92 S C 1.999 176.549 174.600 -0.083 0.000 1.032 92 S CA 1.205 59.362 58.200 -0.073 0.000 1.005 92 S CB -0.426 62.742 63.200 -0.052 0.000 0.867 92 S HN 0.182 nan 8.310 nan 0.000 0.449 93 V N 0.423 120.262 119.914 -0.126 0.000 2.453 93 V HA -0.017 4.103 4.120 -0.000 0.000 0.247 93 V C 1.884 177.950 176.094 -0.046 0.000 1.048 93 V CA 2.018 64.261 62.300 -0.094 0.000 1.049 93 V CB -0.839 30.925 31.823 -0.099 0.000 0.672 93 V HN 0.734 nan 8.190 nan 0.000 0.457 94 Y N 1.635 121.746 120.300 -0.316 0.000 2.165 94 Y HA -0.173 4.377 4.550 -0.000 0.000 0.286 94 Y C 2.396 178.345 175.900 0.082 0.000 1.155 94 Y CA 2.240 60.262 58.100 -0.129 0.000 1.164 94 Y CB -0.601 37.705 38.460 -0.257 0.000 0.978 94 Y HN 0.308 nan 8.280 nan 0.000 0.513 95 A N 0.038 122.927 122.820 0.115 0.000 2.121 95 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 95 A C 2.224 179.754 177.584 -0.089 0.000 1.154 95 A CA 1.533 53.599 52.037 0.048 0.000 0.679 95 A CB -0.734 18.289 19.000 0.038 0.000 0.795 95 A HN 0.556 nan 8.150 nan 0.000 0.458 96 K N -1.613 118.685 120.400 -0.171 0.000 2.148 96 K HA -0.131 4.189 4.320 -0.000 0.000 0.204 96 K C 1.285 177.528 176.600 -0.595 0.000 1.050 96 K CA 1.524 57.587 56.287 -0.373 0.000 0.942 96 K CB -0.230 31.992 32.500 -0.463 0.000 0.724 96 K HN 0.571 nan 8.250 nan 0.000 0.446 97 Y N -1.221 118.877 120.300 -0.336 0.000 2.503 97 Y HA 0.160 4.710 4.550 -0.000 0.000 0.277 97 Y C 0.110 175.523 175.900 -0.812 0.000 1.102 97 Y CA -0.045 57.703 58.100 -0.587 0.000 1.261 97 Y CB 0.625 38.631 38.460 -0.756 0.000 1.096 97 Y HN -0.133 nan 8.280 nan 0.000 0.546 98 F N 0.207 120.045 119.950 -0.187 0.000 2.371 98 F HA 0.369 4.896 4.527 -0.000 0.000 0.343 98 F C 0.619 176.355 175.800 -0.106 0.000 1.150 98 F CA -0.297 57.597 58.000 -0.177 0.000 1.220 98 F CB -0.236 38.530 39.000 -0.390 0.000 1.475 98 F HN 0.066 nan 8.300 nan 0.000 0.521 99 N N 0.275 118.990 118.700 0.024 0.000 2.531 99 N HA -0.045 4.695 4.740 -0.000 0.000 0.223 99 N C 1.666 177.200 175.510 0.040 0.000 1.023 99 N CA 1.228 54.284 53.050 0.010 0.000 1.124 99 N CB -0.534 37.923 38.487 -0.050 0.000 1.427 99 N HN 0.217 nan 8.380 nan 0.000 0.558 100 T N -0.323 114.254 114.554 0.040 0.000 2.737 100 T HA -0.058 4.291 4.350 -0.000 0.000 0.265 100 T C 0.721 175.489 174.700 0.113 0.000 1.038 100 T CA 0.679 62.815 62.100 0.059 0.000 1.144 100 T CB -0.488 68.410 68.868 0.049 0.000 0.866 100 T HN 0.625 nan 8.240 nan 0.000 0.434 101 H N 2.197 121.304 119.070 0.062 0.000 2.652 101 H HA 0.281 4.837 4.556 -0.000 0.000 0.298 101 H C -0.683 174.746 175.328 0.169 0.000 1.076 101 H CA -0.030 56.079 56.048 0.102 0.000 1.360 101 H CB 0.237 30.068 29.762 0.116 0.000 1.421 101 H HN 0.163 nan 8.280 nan 0.000 0.464 102 K N 7.287 127.501 120.400 -0.309 0.000 2.478 102 K HA 0.287 4.607 4.320 -0.000 0.000 0.236 102 K C -2.468 173.926 176.600 -0.342 0.000 1.021 102 K CA -1.746 54.414 56.287 -0.211 0.000 1.010 102 K CB 1.559 34.021 32.500 -0.063 0.000 1.331 102 K HN 0.516 nan 8.250 nan 0.000 0.470 103 P HA -0.035 nan 4.420 nan 0.000 0.270 103 P C -0.467 176.733 177.300 -0.167 0.000 1.227 103 P CA -0.271 62.652 63.100 -0.295 0.000 0.788 103 P CB 0.554 32.058 31.700 -0.326 0.000 0.926 104 A N 1.795 124.547 122.820 -0.112 0.000 2.366 104 A HA 0.484 4.804 4.320 -0.000 0.000 0.249 104 A C 0.279 177.810 177.584 -0.088 0.000 1.084 104 A CA 0.228 52.218 52.037 -0.078 0.000 0.794 104 A CB -0.006 18.962 19.000 -0.054 0.000 1.034 104 A HN 0.594 nan 8.150 nan 0.000 0.491 105 R N -0.206 120.246 120.500 -0.081 0.000 2.710 105 R HA 0.594 4.934 4.340 -0.000 0.000 0.270 105 R C -1.519 174.717 176.300 -0.107 0.000 1.021 105 R CA -0.336 55.700 56.100 -0.107 0.000 0.889 105 R CB 2.004 32.222 30.300 -0.136 0.000 1.243 105 R HN 0.774 nan 8.270 nan 0.000 0.464 106 S N 0.459 116.071 115.700 -0.147 0.000 2.569 106 S HA 0.638 5.108 4.470 -0.000 0.000 0.280 106 S C -1.793 172.667 174.600 -0.233 0.000 1.111 106 S CA -0.562 57.542 58.200 -0.160 0.000 0.887 106 S CB 1.879 64.982 63.200 -0.161 0.000 1.095 106 S HN 0.638 nan 8.310 nan 0.000 0.476 107 C N 3.252 122.429 119.300 -0.205 0.000 2.752 107 C HA 0.855 5.315 4.460 -0.000 0.000 0.360 107 C C -1.148 173.713 174.990 -0.216 0.000 1.081 107 C CA -0.213 58.668 59.018 -0.228 0.000 1.272 107 C CB -0.249 27.467 27.740 -0.039 0.000 1.754 107 C HN 0.912 nan 8.230 nan 0.000 0.483 108 V N 2.846 122.611 119.914 -0.247 0.000 3.159 108 V HA 1.021 5.141 4.120 -0.000 0.000 0.308 108 V C -0.264 175.783 176.094 -0.080 0.000 1.190 108 V CA -0.309 61.902 62.300 -0.148 0.000 1.037 108 V CB 1.521 33.294 31.823 -0.083 0.000 1.060 108 V HN 1.601 nan 8.190 nan 0.000 0.437 109 A N 2.020 124.812 122.820 -0.047 0.000 2.304 109 A HA 0.922 5.241 4.320 -0.000 0.000 0.323 109 A C -0.166 177.436 177.584 0.029 0.000 1.195 109 A CA -0.140 51.892 52.037 -0.009 0.000 0.826 109 A CB 1.216 20.193 19.000 -0.039 0.000 1.184 109 A HN 2.240 nan 8.150 nan 0.000 0.496 110 V N -0.382 119.568 119.914 0.060 0.000 3.096 110 V HA 0.828 4.947 4.120 -0.000 0.000 0.319 110 V C 1.174 177.280 176.094 0.021 0.000 1.103 110 V CA -0.054 62.276 62.300 0.050 0.000 1.016 110 V CB 0.960 32.822 31.823 0.065 0.000 1.090 110 V HN 1.287 nan 8.190 nan 0.000 0.449 111 A N 1.391 124.215 122.820 0.007 0.000 1.858 111 A HA 0.563 4.883 4.320 -0.000 0.000 0.216 111 A C 1.270 178.856 177.584 0.004 0.000 1.190 111 A CA 1.802 53.840 52.037 0.001 0.000 0.617 111 A CB -0.610 18.387 19.000 -0.005 0.000 0.827 111 A HN 2.208 nan 8.150 nan 0.000 0.443 112 A N -2.202 120.617 122.820 -0.002 0.000 2.606 112 A HA 0.700 5.020 4.320 -0.000 0.000 0.293 112 A C -1.085 176.491 177.584 -0.013 0.000 1.082 112 A CA -0.515 51.521 52.037 -0.001 0.000 0.685 112 A CB 0.782 19.780 19.000 -0.003 0.000 1.284 112 A HN 0.347 nan 8.150 nan 0.000 0.408 113 L N 0.463 121.684 121.223 -0.004 0.000 2.309 113 L HA 0.542 4.882 4.340 -0.000 0.000 0.261 113 L C -2.419 174.448 176.870 -0.005 0.000 1.021 113 L CA -2.346 52.485 54.840 -0.015 0.000 0.823 113 L CB 2.399 44.462 42.059 0.007 0.000 1.366 113 L HN 0.439 nan 8.230 nan 0.000 0.423 114 P HA 0.087 nan 4.420 nan 0.000 0.265 114 P C -0.123 177.191 177.300 0.023 0.000 1.187 114 P CA -0.034 63.071 63.100 0.009 0.000 0.766 114 P CB 0.310 32.020 31.700 0.017 0.000 0.820 115 L N 1.795 123.033 121.223 0.025 0.000 4.625 115 L HA -0.234 4.106 4.340 -0.000 0.000 0.428 115 L C 1.257 178.143 176.870 0.027 0.000 1.129 115 L CA 1.535 56.391 54.840 0.028 0.000 0.978 115 L CB -2.657 39.423 42.059 0.035 0.000 2.043 115 L HN 0.839 nan 8.230 nan 0.000 0.847 116 G N -1.476 107.339 108.800 0.024 0.000 2.225 116 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.267 116 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.267 116 G C 0.426 175.348 174.900 0.036 0.000 1.024 116 G CA 0.857 45.973 45.100 0.027 0.000 0.784 116 G HN 1.382 nan 8.290 nan 0.000 0.507 117 V N -3.437 116.501 119.914 0.039 0.000 3.264 117 V HA 0.570 4.690 4.120 -0.000 0.000 0.304 117 V C 1.168 177.297 176.094 0.059 0.000 1.086 117 V CA 0.371 62.700 62.300 0.049 0.000 1.090 117 V CB 1.083 32.937 31.823 0.052 0.000 1.112 117 V HN 0.053 nan 8.190 nan 0.000 0.472 118 D N 1.181 121.623 120.400 0.070 0.000 2.348 118 D HA 0.198 4.837 4.640 -0.000 0.000 0.211 118 D C 0.522 176.872 176.300 0.083 0.000 0.998 118 D CA 1.126 55.180 54.000 0.091 0.000 0.873 118 D CB 0.325 41.183 40.800 0.095 0.000 0.925 118 D HN 0.810 nan 8.370 nan 0.000 0.524 119 M N -1.577 118.066 119.600 0.072 0.000 2.643 119 M HA 0.488 4.968 4.480 -0.000 0.000 0.276 119 M C -1.754 174.593 176.300 0.079 0.000 1.200 119 M CA -0.843 54.488 55.300 0.052 0.000 0.863 119 M CB 3.249 35.870 32.600 0.035 0.000 1.711 119 M HN -0.317 nan 8.290 nan 0.000 0.492 120 E N 2.117 122.378 120.200 0.103 0.000 2.304 120 E HA 0.672 5.022 4.350 -0.000 0.000 0.277 120 E C -2.161 174.559 176.600 0.200 0.000 0.898 120 E CA -0.674 55.813 56.400 0.146 0.000 0.764 120 E CB 2.877 32.650 29.700 0.122 0.000 1.216 120 E HN 0.863 nan 8.360 nan 0.000 0.419 121 M N 4.535 124.241 119.600 0.176 0.000 2.259 121 M HA 0.359 4.839 4.480 -0.000 0.000 0.304 121 M C -1.544 174.857 176.300 0.169 0.000 1.019 121 M CA -0.365 55.039 55.300 0.173 0.000 0.922 121 M CB 1.488 34.217 32.600 0.215 0.000 1.600 121 M HN 0.559 nan 8.290 nan 0.000 0.433 122 E N 4.081 124.383 120.200 0.169 0.000 2.244 122 E HA 0.916 5.265 4.350 -0.000 0.000 0.266 122 E C -1.784 174.881 176.600 0.108 0.000 0.914 122 E CA -1.110 55.377 56.400 0.144 0.000 0.794 122 E CB 2.360 32.167 29.700 0.177 0.000 1.210 122 E HN 0.734 nan 8.360 nan 0.000 0.414 123 A N 2.135 125.009 122.820 0.089 0.000 2.594 123 A HA 0.710 5.029 4.320 -0.000 0.000 0.291 123 A C -1.331 176.249 177.584 -0.006 0.000 1.105 123 A CA -0.882 51.183 52.037 0.047 0.000 0.694 123 A CB 1.306 20.347 19.000 0.069 0.000 1.291 123 A HN 0.601 nan 8.150 nan 0.000 0.410 124 I N 0.239 120.762 120.570 -0.079 0.000 2.533 124 I HA 0.674 4.843 4.170 -0.000 0.000 0.290 124 I C 0.197 176.218 176.117 -0.159 0.000 1.056 124 I CA -0.398 60.753 61.300 -0.248 0.000 1.057 124 I CB 2.137 39.913 38.000 -0.373 0.000 1.240 124 I HN 0.914 nan 8.210 nan 0.000 0.423 125 A N 4.081 126.800 122.820 -0.169 0.000 2.532 125 A HA 0.968 5.288 4.320 -0.000 0.000 0.290 125 A C -1.212 176.322 177.584 -0.083 0.000 1.143 125 A CA -0.688 51.305 52.037 -0.072 0.000 0.728 125 A CB 1.721 20.711 19.000 -0.017 0.000 1.317 125 A HN 0.747 nan 8.150 nan 0.000 0.414 126 A N 0.057 122.854 122.820 -0.038 0.000 2.305 126 A HA 0.636 4.956 4.320 -0.000 0.000 0.322 126 A C 0.032 177.606 177.584 -0.018 0.000 1.187 126 A CA -0.370 51.649 52.037 -0.029 0.000 0.825 126 A CB 0.435 19.427 19.000 -0.014 0.000 1.164 126 A HN 0.864 nan 8.150 nan 0.000 0.498 127 E N 0.609 120.804 120.200 -0.009 0.000 2.392 127 E HA 0.468 4.818 4.350 -0.000 0.000 0.259 127 E C 0.912 177.510 176.600 -0.004 0.000 1.108 127 E CA -0.078 56.322 56.400 -0.001 0.000 0.916 127 E CB 0.522 30.228 29.700 0.011 0.000 0.989 127 E HN 0.836 nan 8.360 nan 0.000 0.432 128 R N 0.000 120.497 120.500 -0.004 0.000 2.786 128 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 128 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 128 R CB 0.000 30.294 30.300 -0.009 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535