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 1vl7_1_A DATA FIRST_RESID 11 DATA SEQUENCE YAGFIQEFQS AIISTISEQG IPNGSYAPFV IDDAKNIYIY VSGLAVHTKN DATA SEQUENCE IEANPLVNVL FVDDEAKTNQ IFARRRLSFD CTATLIERES QKWNQVVDQF DATA SEQUENCE QERFGQIIEV LRGLADFRIF QLTPKEGRFV IGFGA 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 11 Y HA 0.000 nan 4.550 nan 0.000 0.201 11 Y C 0.000 175.830 175.900 -0.117 0.000 1.272 11 Y CA 0.000 57.876 58.100 -0.373 0.000 1.940 11 Y CB 0.000 37.977 38.460 -0.805 0.000 1.050 12 A N 1.914 124.827 122.820 0.155 0.000 1.969 12 A HA 0.228 4.543 4.320 -0.008 0.000 0.218 12 A C 2.334 179.977 177.584 0.098 0.000 1.169 12 A CA 1.897 54.027 52.037 0.156 0.000 0.635 12 A CB -1.365 17.652 19.000 0.028 0.000 0.810 12 A HN 0.771 nan 8.150 nan 0.000 0.445 13 G N -0.960 107.892 108.800 0.087 0.000 2.440 13 G HA2 -0.260 3.695 3.960 -0.008 0.000 0.218 13 G HA3 -0.260 3.695 3.960 -0.008 0.000 0.218 13 G C 1.431 176.435 174.900 0.173 0.000 1.154 13 G CA 1.225 46.389 45.100 0.106 0.000 0.767 13 G HN 0.477 nan 8.290 nan 0.000 0.552 14 F N 1.406 121.388 119.950 0.055 0.000 2.102 14 F HA 0.042 4.563 4.527 -0.009 0.000 0.298 14 F C 2.514 178.413 175.800 0.166 0.000 1.105 14 F CA 1.004 59.073 58.000 0.114 0.000 1.239 14 F CB -0.245 38.776 39.000 0.034 0.000 0.991 14 F HN 0.095 nan 8.300 nan 0.000 0.474 15 I N -0.067 120.484 120.570 -0.031 0.000 2.264 15 I HA -0.357 3.808 4.170 -0.008 0.000 0.248 15 I C 2.271 178.416 176.117 0.047 0.000 1.111 15 I CA 1.378 62.496 61.300 -0.304 0.000 1.382 15 I CB -0.864 36.871 38.000 -0.440 0.000 1.060 15 I HN 0.095 nan 8.210 nan 0.000 0.418 16 Q N 0.025 119.859 119.800 0.056 0.000 2.364 16 Q HA -0.181 4.154 4.340 -0.008 0.000 0.209 16 Q C 1.796 177.806 176.000 0.017 0.000 0.977 16 Q CA 0.955 56.793 55.803 0.058 0.000 0.885 16 Q CB -0.600 28.152 28.738 0.023 0.000 0.941 16 Q HN 0.670 nan 8.270 nan 0.000 0.464 17 E N -0.977 119.188 120.200 -0.059 0.000 2.478 17 E HA 0.029 4.374 4.350 -0.008 0.000 0.198 17 E C -0.475 175.887 176.600 -0.396 0.000 1.046 17 E CA 0.145 56.379 56.400 -0.276 0.000 0.870 17 E CB 0.128 29.537 29.700 -0.486 0.000 0.818 17 E HN 0.424 nan 8.360 nan 0.000 0.527 18 F N 0.118 120.089 119.950 0.034 0.000 2.492 18 F HA 0.232 4.755 4.527 -0.007 0.000 0.327 18 F C 1.353 177.333 175.800 0.299 0.000 1.079 18 F CA -0.635 57.489 58.000 0.206 0.000 0.967 18 F CB 1.521 40.736 39.000 0.358 0.000 1.169 18 F HN -0.280 nan 8.300 nan 0.000 0.472 19 Q N 0.461 120.531 119.800 0.452 0.000 2.396 19 Q HA 0.130 4.465 4.340 -0.008 0.000 0.209 19 Q C -0.003 176.314 176.000 0.528 0.000 0.906 19 Q CA 0.280 56.319 55.803 0.394 0.000 0.927 19 Q CB 0.633 29.602 28.738 0.385 0.000 1.069 19 Q HN 0.680 nan 8.270 nan 0.000 0.523 20 S N -1.042 115.096 115.700 0.731 0.000 2.618 20 S HA 0.819 5.284 4.470 -0.008 0.000 0.277 20 S C -1.135 173.807 174.600 0.570 0.000 1.138 20 S CA -0.874 57.758 58.200 0.720 0.000 0.844 20 S CB 2.135 65.654 63.200 0.532 0.000 1.127 20 S HN 0.099 nan 8.310 nan 0.000 0.474 21 A N 1.247 124.221 122.820 0.257 0.000 2.356 21 A HA 0.764 5.080 4.320 -0.008 0.000 0.323 21 A C -0.531 176.963 177.584 -0.149 0.000 1.119 21 A CA -0.899 50.964 52.037 -0.290 0.000 0.790 21 A CB 0.604 19.215 19.000 -0.648 0.000 1.273 21 A HN 0.762 nan 8.150 nan 0.000 0.452 22 I N 2.530 122.941 120.570 -0.265 0.000 2.416 22 I HA 0.257 4.422 4.170 -0.008 0.000 0.288 22 I C 0.008 176.005 176.117 -0.202 0.000 1.051 22 I CA 0.040 61.254 61.300 -0.143 0.000 1.375 22 I CB 0.308 38.235 38.000 -0.122 0.000 1.407 22 I HN 0.568 nan 8.210 nan 0.000 0.516 23 I N 2.556 123.035 120.570 -0.151 0.000 2.436 23 I HA 0.558 4.723 4.170 -0.008 0.000 0.289 23 I C -0.282 175.769 176.117 -0.110 0.000 1.010 23 I CA -0.436 60.767 61.300 -0.162 0.000 1.098 23 I CB 1.967 39.846 38.000 -0.203 0.000 1.266 23 I HN 0.266 nan 8.210 nan 0.000 0.434 24 S N 4.120 119.763 115.700 -0.095 0.000 2.478 24 S HA 0.745 5.210 4.470 -0.008 0.000 0.312 24 S C 0.010 174.573 174.600 -0.062 0.000 1.094 24 S CA -0.550 57.611 58.200 -0.064 0.000 1.081 24 S CB 1.773 64.938 63.200 -0.058 0.000 1.007 24 S HN 0.889 nan 8.310 nan 0.000 0.475 25 T N 0.079 114.604 114.554 -0.047 0.000 2.831 25 T HA 0.811 5.156 4.350 -0.008 0.000 0.287 25 T C -0.772 173.905 174.700 -0.039 0.000 1.070 25 T CA -0.807 61.262 62.100 -0.052 0.000 1.010 25 T CB 0.766 69.603 68.868 -0.051 0.000 1.264 25 T HN 0.423 nan 8.240 nan 0.000 0.532 26 I N 1.785 122.330 120.570 -0.042 0.000 2.569 26 I HA 0.436 4.602 4.170 -0.008 0.000 0.290 26 I C 0.461 176.557 176.117 -0.034 0.000 1.088 26 I CA -0.971 60.309 61.300 -0.033 0.000 1.047 26 I CB 2.513 40.494 38.000 -0.032 0.000 1.237 26 I HN 0.969 nan 8.210 nan 0.000 0.421 27 S N 2.411 118.094 115.700 -0.028 0.000 2.634 27 S HA 0.095 4.560 4.470 -0.008 0.000 0.261 27 S C 1.014 175.599 174.600 -0.025 0.000 1.271 27 S CA -0.045 58.139 58.200 -0.028 0.000 0.985 27 S CB 1.721 64.906 63.200 -0.025 0.000 0.968 27 S HN 0.608 nan 8.310 nan 0.000 0.568 28 E N 0.001 120.187 120.200 -0.023 0.000 2.204 28 E HA -0.122 4.223 4.350 -0.008 0.000 0.195 28 E C 1.382 177.973 176.600 -0.016 0.000 0.990 28 E CA 1.516 57.905 56.400 -0.019 0.000 0.821 28 E CB -0.672 29.018 29.700 -0.016 0.000 0.750 28 E HN 0.754 nan 8.360 nan 0.000 0.477 29 Q N -1.407 118.384 119.800 -0.016 0.000 2.280 29 Q HA 0.361 4.697 4.340 -0.008 0.000 0.202 29 Q C 1.256 177.248 176.000 -0.013 0.000 0.903 29 Q CA 0.593 56.388 55.803 -0.013 0.000 0.948 29 Q CB 0.738 29.468 28.738 -0.013 0.000 1.058 29 Q HN 0.434 nan 8.270 nan 0.000 0.493 30 G N 0.251 109.042 108.800 -0.015 0.000 2.143 30 G HA2 -0.216 3.739 3.960 -0.008 0.000 0.248 30 G HA3 -0.216 3.739 3.960 -0.008 0.000 0.248 30 G C -0.155 174.737 174.900 -0.014 0.000 0.991 30 G CA -0.277 44.814 45.100 -0.014 0.000 0.689 30 G HN 0.262 nan 8.290 nan 0.000 0.522 31 I N 2.126 122.687 120.570 -0.015 0.000 2.315 31 I HA 0.324 4.489 4.170 -0.008 0.000 0.291 31 I C -1.550 174.558 176.117 -0.015 0.000 1.006 31 I CA -2.988 58.303 61.300 -0.013 0.000 1.265 31 I CB 0.777 38.769 38.000 -0.013 0.000 1.387 31 I HN -0.053 nan 8.210 nan 0.000 0.475 32 P HA 0.163 nan 4.420 nan 0.000 0.274 32 P C -0.700 176.593 177.300 -0.011 0.000 1.231 32 P CA -0.363 62.728 63.100 -0.015 0.000 0.790 32 P CB 1.500 33.191 31.700 -0.014 0.000 0.951 33 N N 0.167 118.861 118.700 -0.010 0.000 2.235 33 N HA 0.440 5.175 4.740 -0.008 0.000 0.293 33 N C -1.142 174.369 175.510 0.001 0.000 1.083 33 N CA -0.489 52.562 53.050 0.001 0.000 0.801 33 N CB 2.242 40.734 38.487 0.009 0.000 1.559 33 N HN 0.472 nan 8.380 nan 0.000 0.472 34 G N 0.673 109.480 108.800 0.011 0.000 2.470 34 G HA2 0.550 4.506 3.960 -0.008 0.000 0.320 34 G HA3 0.550 4.506 3.960 -0.008 0.000 0.320 34 G C -0.881 174.046 174.900 0.045 0.000 1.245 34 G CA -0.189 44.918 45.100 0.011 0.000 0.935 34 G HN 0.497 nan 8.290 nan 0.000 0.476 35 S N 0.393 116.115 115.700 0.038 0.000 2.929 35 S HA 0.822 5.288 4.470 -0.008 0.000 0.311 35 S C -1.793 172.843 174.600 0.060 0.000 1.213 35 S CA -0.596 57.655 58.200 0.085 0.000 0.908 35 S CB 0.865 64.160 63.200 0.158 0.000 1.287 35 S HN 1.308 nan 8.310 nan 0.000 0.594 36 Y N -0.447 119.790 120.300 -0.105 0.000 2.588 36 Y HA 0.895 5.440 4.550 -0.009 0.000 0.343 36 Y C -1.020 174.790 175.900 -0.150 0.000 1.065 36 Y CA -0.802 57.233 58.100 -0.109 0.000 1.038 36 Y CB 1.128 39.574 38.460 -0.023 0.000 1.297 36 Y HN 0.859 nan 8.280 nan 0.000 0.467 37 A N 2.770 125.476 122.820 -0.190 0.000 2.488 37 A HA 0.770 5.085 4.320 -0.008 0.000 0.298 37 A C -3.322 174.386 177.584 0.206 0.000 1.044 37 A CA -2.062 49.864 52.037 -0.186 0.000 0.693 37 A CB 1.430 20.331 19.000 -0.166 0.000 1.272 37 A HN 0.534 nan 8.150 nan 0.000 0.402 38 P HA 0.440 nan 4.420 nan 0.000 0.267 38 P C -0.774 176.928 177.300 0.670 0.000 1.200 38 P CA 0.357 63.651 63.100 0.323 0.000 0.772 38 P CB 0.136 31.780 31.700 -0.094 0.000 0.855 39 F N 1.302 121.572 119.950 0.532 0.000 2.629 39 F HA 0.785 5.307 4.527 -0.008 0.000 0.316 39 F C -1.336 174.495 175.800 0.053 0.000 1.081 39 F CA -1.514 56.735 58.000 0.416 0.000 0.954 39 F CB 0.910 40.112 39.000 0.336 0.000 1.337 39 F HN 0.258 nan 8.300 nan 0.000 0.474 40 V N 0.079 119.893 119.914 -0.167 0.000 3.078 40 V HA 0.738 4.853 4.120 -0.008 0.000 0.311 40 V C -1.276 174.941 176.094 0.205 0.000 1.138 40 V CA -1.108 61.005 62.300 -0.311 0.000 1.007 40 V CB 1.955 33.400 31.823 -0.630 0.000 1.045 40 V HN 0.965 nan 8.190 nan 0.000 0.432 41 I N 2.874 123.524 120.570 0.133 0.000 2.436 41 I HA 0.452 4.618 4.170 -0.008 0.000 0.289 41 I C -0.645 175.538 176.117 0.110 0.000 1.010 41 I CA -0.478 60.932 61.300 0.184 0.000 1.098 41 I CB 1.962 40.068 38.000 0.177 0.000 1.266 41 I HN 1.023 nan 8.210 nan 0.000 0.434 42 D N 4.054 124.563 120.400 0.180 0.000 2.447 42 D HA 0.061 4.697 4.640 -0.008 0.000 0.265 42 D C 0.536 176.871 176.300 0.057 0.000 1.250 42 D CA -0.315 53.746 54.000 0.101 0.000 1.046 42 D CB 0.658 41.547 40.800 0.148 0.000 1.095 42 D HN 0.339 nan 8.370 nan 0.000 0.555 43 D N -0.634 119.784 120.400 0.030 0.000 2.221 43 D HA -0.094 4.541 4.640 -0.008 0.000 0.204 43 D C 1.398 177.713 176.300 0.025 0.000 0.982 43 D CA 1.630 55.640 54.000 0.016 0.000 0.857 43 D CB -0.298 40.505 40.800 0.005 0.000 0.934 43 D HN 0.551 nan 8.370 nan 0.000 0.475 44 A N 0.090 122.936 122.820 0.043 0.000 2.337 44 A HA 0.048 4.363 4.320 -0.008 0.000 0.227 44 A C 0.734 178.338 177.584 0.034 0.000 1.259 44 A CA -0.009 52.051 52.037 0.038 0.000 0.870 44 A CB -0.216 18.813 19.000 0.050 0.000 0.927 44 A HN 0.153 nan 8.150 nan 0.000 0.497 45 K N -1.128 119.295 120.400 0.038 0.000 3.274 45 K HA -0.211 4.104 4.320 -0.008 0.000 0.300 45 K C -0.204 176.390 176.600 -0.009 0.000 1.230 45 K CA 1.006 57.307 56.287 0.023 0.000 0.884 45 K CB -2.084 30.424 32.500 0.013 0.000 1.242 45 K HN 0.747 nan 8.250 nan 0.000 0.467 46 N N 0.344 119.042 118.700 -0.003 0.000 2.508 46 N HA 0.419 5.155 4.740 -0.008 0.000 0.285 46 N C -0.312 175.073 175.510 -0.209 0.000 1.144 46 N CA -0.537 52.432 53.050 -0.135 0.000 0.978 46 N CB 0.733 39.112 38.487 -0.180 0.000 1.180 46 N HN 0.073 nan 8.380 nan 0.000 0.484 47 I N 2.560 122.932 120.570 -0.329 0.000 2.385 47 I HA 0.232 4.397 4.170 -0.008 0.000 0.294 47 I C -0.999 174.880 176.117 -0.396 0.000 0.988 47 I CA -0.382 60.811 61.300 -0.179 0.000 1.265 47 I CB 0.622 38.554 38.000 -0.114 0.000 1.388 47 I HN 0.458 nan 8.210 nan 0.000 0.480 48 Y N 5.786 126.238 120.300 0.254 0.000 2.477 48 Y HA 0.625 5.170 4.550 -0.008 0.000 0.347 48 Y C -0.019 176.189 175.900 0.512 0.000 0.981 48 Y CA -1.038 57.256 58.100 0.324 0.000 1.033 48 Y CB 1.763 40.411 38.460 0.313 0.000 1.245 48 Y HN 0.353 nan 8.280 nan 0.000 0.455 49 I N -0.269 120.652 120.570 0.585 0.000 2.693 49 I HA 0.611 4.776 4.170 -0.008 0.000 0.303 49 I C -1.794 174.540 176.117 0.361 0.000 1.025 49 I CA -1.182 60.440 61.300 0.536 0.000 1.086 49 I CB 2.393 40.587 38.000 0.323 0.000 1.268 49 I HN 0.535 nan 8.210 nan 0.000 0.440 50 Y N 5.617 125.889 120.300 -0.048 0.000 2.338 50 Y HA 0.698 5.244 4.550 -0.007 0.000 0.328 50 Y C -0.892 174.996 175.900 -0.020 0.000 0.965 50 Y CA -1.161 56.770 58.100 -0.282 0.000 1.208 50 Y CB 1.348 39.220 38.460 -0.981 0.000 1.132 50 Y HN 0.563 nan 8.280 nan 0.000 0.469 51 V N 1.806 121.578 119.914 -0.236 0.000 3.007 51 V HA 0.671 4.786 4.120 -0.008 0.000 0.311 51 V C -0.251 175.137 176.094 -1.175 0.000 1.120 51 V CA -1.089 60.937 62.300 -0.457 0.000 0.980 51 V CB 1.516 33.365 31.823 0.044 0.000 1.033 51 V HN 0.655 nan 8.190 nan 0.000 0.429 52 S N 1.703 116.592 115.700 -1.352 0.000 2.564 52 S HA 0.432 4.897 4.470 -0.008 0.000 0.278 52 S C 1.477 175.741 174.600 -0.559 0.000 1.333 52 S CA 0.329 57.755 58.200 -1.291 0.000 1.048 52 S CB 0.932 63.702 63.200 -0.717 0.000 0.900 52 S HN 1.681 nan 8.310 nan 0.000 0.505 53 G N 3.503 112.084 108.800 -0.365 0.000 2.509 53 G HA2 -0.036 3.919 3.960 -0.008 0.000 0.218 53 G HA3 -0.036 3.919 3.960 -0.008 0.000 0.218 53 G C 1.022 175.830 174.900 -0.153 0.000 1.124 53 G CA 0.399 45.395 45.100 -0.174 0.000 0.776 53 G HN 0.720 nan 8.290 nan 0.000 0.547 54 L N 0.260 121.372 121.223 -0.184 0.000 2.509 54 L HA 0.307 4.642 4.340 -0.008 0.000 0.222 54 L C 1.782 178.530 176.870 -0.203 0.000 1.123 54 L CA -0.252 54.500 54.840 -0.148 0.000 0.856 54 L CB -0.096 41.899 42.059 -0.107 0.000 0.985 54 L HN 0.190 nan 8.230 nan 0.000 0.456 55 A N -0.112 122.513 122.820 -0.325 0.000 2.371 55 A HA 0.268 4.583 4.320 -0.008 0.000 0.257 55 A C 1.327 178.667 177.584 -0.407 0.000 1.089 55 A CA -0.331 51.404 52.037 -0.503 0.000 0.794 55 A CB 0.847 19.207 19.000 -1.066 0.000 1.029 55 A HN -0.044 nan 8.150 nan 0.000 0.488 56 V N 2.927 122.648 119.914 -0.321 0.000 2.332 56 V HA -0.292 3.823 4.120 -0.008 0.000 0.248 56 V C 2.421 178.423 176.094 -0.153 0.000 1.055 56 V CA 2.498 64.691 62.300 -0.178 0.000 1.038 56 V CB -1.404 30.359 31.823 -0.100 0.000 0.651 56 V HN 1.106 nan 8.190 nan 0.000 0.450 57 H N -0.555 118.465 119.070 -0.083 0.000 2.390 57 H HA -0.166 4.385 4.556 -0.009 0.000 0.298 57 H C 2.148 177.410 175.328 -0.111 0.000 1.106 57 H CA 1.885 57.875 56.048 -0.098 0.000 1.297 57 H CB -0.914 28.785 29.762 -0.105 0.000 1.375 57 H HN 0.409 nan 8.280 nan 0.000 0.509 58 T N 1.673 116.186 114.554 -0.068 0.000 2.812 58 T HA -0.050 4.296 4.350 -0.008 0.000 0.264 58 T C 2.003 176.695 174.700 -0.014 0.000 1.042 58 T CA 0.881 63.001 62.100 0.035 0.000 1.140 58 T CB 0.074 68.947 68.868 0.008 0.000 0.870 58 T HN 0.290 nan 8.240 nan 0.000 0.445 59 K N 1.655 122.018 120.400 -0.062 0.000 2.103 59 K HA -0.034 4.281 4.320 -0.008 0.000 0.207 59 K C 2.065 178.638 176.600 -0.046 0.000 1.048 59 K CA 0.998 57.259 56.287 -0.044 0.000 0.930 59 K CB -0.517 31.949 32.500 -0.058 0.000 0.716 59 K HN 0.279 nan 8.250 nan 0.000 0.444 60 N N 1.277 119.942 118.700 -0.058 0.000 2.058 60 N HA -0.096 4.640 4.740 -0.008 0.000 0.191 60 N C 2.050 177.503 175.510 -0.094 0.000 1.037 60 N CA 0.987 54.000 53.050 -0.061 0.000 0.848 60 N CB -0.430 38.027 38.487 -0.050 0.000 1.021 60 N HN 0.162 nan 8.380 nan 0.000 0.422 61 I N 1.494 121.970 120.570 -0.156 0.000 2.208 61 I HA -0.248 3.917 4.170 -0.008 0.000 0.245 61 I C 1.880 177.875 176.117 -0.204 0.000 1.097 61 I CA 1.221 62.351 61.300 -0.283 0.000 1.363 61 I CB -0.233 37.390 38.000 -0.629 0.000 1.051 61 I HN 0.206 nan 8.210 nan 0.000 0.413 62 E N 0.588 120.729 120.200 -0.098 0.000 2.204 62 E HA -0.193 4.153 4.350 -0.008 0.000 0.195 62 E C 2.193 178.790 176.600 -0.006 0.000 0.990 62 E CA 1.214 57.621 56.400 0.012 0.000 0.821 62 E CB -0.113 29.628 29.700 0.069 0.000 0.750 62 E HN 0.558 nan 8.360 nan 0.000 0.477 63 A N 0.805 123.608 122.820 -0.029 0.000 1.984 63 A HA 0.009 4.324 4.320 -0.008 0.000 0.214 63 A C 1.017 178.583 177.584 -0.030 0.000 1.173 63 A CA 0.292 52.315 52.037 -0.023 0.000 0.673 63 A CB 0.386 19.371 19.000 -0.025 0.000 0.830 63 A HN 0.089 nan 8.150 nan 0.000 0.453 64 N N -0.753 117.917 118.700 -0.049 0.000 2.549 64 N HA 0.221 4.956 4.740 -0.008 0.000 0.290 64 N C -2.870 172.594 175.510 -0.078 0.000 1.122 64 N CA -1.519 51.501 53.050 -0.050 0.000 0.885 64 N CB 1.954 40.414 38.487 -0.044 0.000 1.455 64 N HN -0.094 nan 8.380 nan 0.000 0.521 65 P HA 0.050 nan 4.420 nan 0.000 0.242 65 P C 0.182 177.426 177.300 -0.093 0.000 1.197 65 P CA 0.269 63.313 63.100 -0.094 0.000 0.765 65 P CB 0.513 32.185 31.700 -0.048 0.000 0.936 66 L N 0.490 121.670 121.223 -0.072 0.000 2.367 66 L HA 0.252 4.587 4.340 -0.008 0.000 0.275 66 L C 0.134 176.958 176.870 -0.078 0.000 1.129 66 L CA -0.240 54.563 54.840 -0.061 0.000 0.839 66 L CB 0.903 42.937 42.059 -0.042 0.000 1.133 66 L HN -0.249 nan 8.230 nan 0.000 0.453 67 V N 2.998 122.867 119.914 -0.075 0.000 2.733 67 V HA 0.278 4.394 4.120 -0.008 0.000 0.306 67 V C -0.332 175.722 176.094 -0.067 0.000 1.084 67 V CA -0.829 61.419 62.300 -0.087 0.000 0.905 67 V CB 2.072 33.825 31.823 -0.116 0.000 1.010 67 V HN 0.760 nan 8.190 nan 0.000 0.424 68 N N 2.622 121.281 118.700 -0.069 0.000 2.438 68 N HA 0.535 5.270 4.740 -0.008 0.000 0.282 68 N C -1.297 174.152 175.510 -0.101 0.000 1.037 68 N CA -0.163 52.850 53.050 -0.062 0.000 0.942 68 N CB 2.015 40.467 38.487 -0.060 0.000 1.136 68 N HN 0.451 nan 8.380 nan 0.000 0.481 69 V N 4.296 124.151 119.914 -0.098 0.000 2.384 69 V HA 0.416 4.531 4.120 -0.008 0.000 0.287 69 V C -0.276 175.643 176.094 -0.292 0.000 1.020 69 V CA -0.802 61.365 62.300 -0.221 0.000 0.850 69 V CB 1.324 33.050 31.823 -0.163 0.000 0.987 69 V HN 0.526 nan 8.190 nan 0.000 0.436 70 L N 5.959 126.910 121.223 -0.453 0.000 2.356 70 L HA 0.702 5.038 4.340 -0.008 0.000 0.277 70 L C -1.310 175.146 176.870 -0.689 0.000 0.996 70 L CA 0.012 54.610 54.840 -0.403 0.000 0.822 70 L CB 1.497 43.425 42.059 -0.218 0.000 1.256 70 L HN 0.457 nan 8.230 nan 0.000 0.413 71 F N 5.443 125.205 119.950 -0.314 0.000 2.347 71 F HA 0.613 5.137 4.527 -0.004 0.000 0.366 71 F C -0.073 175.557 175.800 -0.283 0.000 1.107 71 F CA -0.682 56.894 58.000 -0.706 0.000 1.058 71 F CB 1.733 40.115 39.000 -1.031 0.000 1.236 71 F HN 0.268 nan 8.300 nan 0.000 0.456 72 V N 3.869 123.790 119.914 0.012 0.000 2.588 72 V HA 0.412 4.528 4.120 -0.008 0.000 0.304 72 V C -0.487 175.907 176.094 0.502 0.000 1.042 72 V CA -0.666 61.810 62.300 0.294 0.000 0.877 72 V CB 1.582 33.487 31.823 0.136 0.000 0.996 72 V HN 0.548 nan 8.190 nan 0.000 0.425 73 D N 3.927 124.660 120.400 0.555 0.000 2.548 73 D HA 0.047 4.683 4.640 -0.008 0.000 0.231 73 D C -0.027 176.409 176.300 0.227 0.000 1.142 73 D CA 0.592 54.831 54.000 0.399 0.000 0.866 73 D CB 0.531 41.510 40.800 0.299 0.000 1.190 73 D HN 0.585 nan 8.370 nan 0.000 0.469 74 D N 1.568 122.050 120.400 0.137 0.000 2.443 74 D HA -0.067 4.568 4.640 -0.008 0.000 0.234 74 D C 1.351 177.687 176.300 0.059 0.000 1.172 74 D CA 0.270 54.317 54.000 0.077 0.000 0.878 74 D CB 0.543 41.358 40.800 0.024 0.000 1.204 74 D HN 0.372 nan 8.370 nan 0.000 0.453 75 E N 0.947 121.170 120.200 0.038 0.000 2.110 75 E HA -0.194 4.151 4.350 -0.008 0.000 0.193 75 E C 1.830 178.442 176.600 0.019 0.000 0.988 75 E CA 1.008 57.421 56.400 0.023 0.000 0.804 75 E CB 0.003 29.709 29.700 0.009 0.000 0.745 75 E HN 0.516 nan 8.360 nan 0.000 0.458 76 A N 1.359 124.188 122.820 0.015 0.000 2.032 76 A HA -0.198 4.117 4.320 -0.008 0.000 0.221 76 A C 2.112 179.704 177.584 0.013 0.000 1.165 76 A CA 1.435 53.478 52.037 0.011 0.000 0.645 76 A CB -0.252 18.750 19.000 0.004 0.000 0.807 76 A HN 0.009 nan 8.150 nan 0.000 0.453 77 K N -0.455 119.957 120.400 0.021 0.000 2.444 77 K HA 0.129 4.444 4.320 -0.008 0.000 0.193 77 K C 0.015 176.632 176.600 0.028 0.000 1.024 77 K CA 0.697 56.999 56.287 0.025 0.000 1.077 77 K CB 0.062 32.583 32.500 0.035 0.000 0.833 77 K HN 0.575 nan 8.250 nan 0.000 0.517 78 T N 1.731 116.299 114.554 0.024 0.000 2.809 78 T HA 0.292 4.637 4.350 -0.008 0.000 0.296 78 T C 0.481 175.189 174.700 0.013 0.000 1.015 78 T CA -0.646 61.463 62.100 0.016 0.000 0.954 78 T CB 1.054 69.932 68.868 0.017 0.000 0.950 78 T HN 0.119 nan 8.240 nan 0.000 0.450 79 N N 1.783 120.489 118.700 0.010 0.000 2.333 79 N HA -0.034 4.701 4.740 -0.008 0.000 0.178 79 N C 0.651 176.185 175.510 0.039 0.000 1.018 79 N CA 0.651 53.714 53.050 0.022 0.000 0.882 79 N CB 0.330 38.828 38.487 0.020 0.000 0.984 79 N HN 0.437 nan 8.380 nan 0.000 0.434 80 Q N 1.112 120.932 119.800 0.034 0.000 2.381 80 Q HA 0.210 4.545 4.340 -0.008 0.000 0.263 80 Q C 0.299 176.346 176.000 0.079 0.000 1.030 80 Q CA -0.234 55.625 55.803 0.092 0.000 0.772 80 Q CB 1.113 29.914 28.738 0.105 0.000 1.232 80 Q HN -0.012 nan 8.270 nan 0.000 0.476 81 I N 3.484 124.109 120.570 0.091 0.000 2.454 81 I HA -0.088 4.077 4.170 -0.008 0.000 0.254 81 I C 0.593 176.651 176.117 -0.098 0.000 1.156 81 I CA 1.219 62.499 61.300 -0.034 0.000 1.433 81 I CB -0.063 37.873 38.000 -0.107 0.000 1.082 81 I HN 0.746 nan 8.210 nan 0.000 0.432 82 F N 0.417 120.422 119.950 0.091 0.000 2.802 82 F HA 0.246 4.769 4.527 -0.007 0.000 0.300 82 F C 1.538 177.387 175.800 0.081 0.000 1.168 82 F CA 0.539 58.626 58.000 0.145 0.000 1.433 82 F CB -0.329 38.825 39.000 0.257 0.000 1.115 82 F HN 0.093 nan 8.300 nan 0.000 0.582 83 A N 0.551 123.372 122.820 0.002 0.000 3.214 83 A HA 0.365 4.681 4.320 -0.008 0.000 0.304 83 A C 0.154 177.644 177.584 -0.158 0.000 0.969 83 A CA -0.542 51.329 52.037 -0.276 0.000 0.986 83 A CB -0.171 18.371 19.000 -0.763 0.000 1.073 83 A HN 0.141 nan 8.150 nan 0.000 0.487 84 R N 1.084 121.541 120.500 -0.072 0.000 2.216 84 R HA 0.278 4.613 4.340 -0.008 0.000 0.332 84 R C 0.302 176.599 176.300 -0.005 0.000 1.056 84 R CA -0.453 55.634 56.100 -0.022 0.000 0.901 84 R CB 0.312 30.610 30.300 -0.003 0.000 1.039 84 R HN 0.627 nan 8.270 nan 0.000 0.456 85 R N 3.799 124.310 120.500 0.019 0.000 2.522 85 R HA 0.038 4.373 4.340 -0.008 0.000 0.284 85 R C -0.535 175.863 176.300 0.163 0.000 1.032 85 R CA 0.497 56.591 56.100 -0.009 0.000 1.049 85 R CB 0.432 30.744 30.300 0.019 0.000 0.956 85 R HN 0.742 nan 8.270 nan 0.000 0.422 86 R N 2.944 123.482 120.500 0.062 0.000 2.690 86 R HA 0.449 4.784 4.340 -0.008 0.000 0.269 86 R C -2.125 174.305 176.300 0.217 0.000 1.037 86 R CA -1.097 55.144 56.100 0.234 0.000 0.877 86 R CB 0.864 31.245 30.300 0.135 0.000 1.255 86 R HN 0.399 nan 8.270 nan 0.000 0.467 87 L N 0.600 121.974 121.223 0.251 0.000 2.410 87 L HA 0.656 4.991 4.340 -0.008 0.000 0.270 87 L C -1.413 175.366 176.870 -0.151 0.000 0.983 87 L CA -0.091 54.753 54.840 0.006 0.000 0.822 87 L CB 2.443 44.461 42.059 -0.069 0.000 1.285 87 L HN 0.826 nan 8.230 nan 0.000 0.409 88 S N 3.896 119.372 115.700 -0.373 0.000 2.538 88 S HA 0.835 5.300 4.470 -0.008 0.000 0.288 88 S C -1.511 172.775 174.600 -0.522 0.000 1.108 88 S CA -0.308 57.698 58.200 -0.322 0.000 0.971 88 S CB 0.624 63.719 63.200 -0.174 0.000 1.041 88 S HN 0.390 nan 8.310 nan 0.000 0.483 89 F N 2.009 121.900 119.950 -0.098 0.000 2.540 89 F HA 0.410 4.931 4.527 -0.009 0.000 0.317 89 F C -0.026 175.725 175.800 -0.081 0.000 1.104 89 F CA -0.930 57.018 58.000 -0.087 0.000 0.913 89 F CB 1.576 40.523 39.000 -0.088 0.000 1.170 89 F HN 0.398 nan 8.300 nan 0.000 0.450 90 D N 2.554 123.030 120.400 0.127 0.000 2.317 90 D HA 0.367 5.002 4.640 -0.008 0.000 0.252 90 D C -0.567 175.765 176.300 0.053 0.000 1.174 90 D CA 0.266 54.300 54.000 0.057 0.000 0.866 90 D CB 1.142 41.961 40.800 0.031 0.000 1.127 90 D HN 0.379 nan 8.370 nan 0.000 0.467 91 C N 1.109 120.415 119.300 0.010 0.000 2.848 91 C HA 0.718 5.173 4.460 -0.008 0.000 0.317 91 C C 0.483 175.453 174.990 -0.033 0.000 1.260 91 C CA -0.640 58.366 59.018 -0.021 0.000 1.656 91 C CB 2.308 30.018 27.740 -0.049 0.000 2.174 91 C HN 0.550 nan 8.230 nan 0.000 0.479 92 T N 0.737 115.270 114.554 -0.036 0.000 2.876 92 T HA 0.714 5.059 4.350 -0.008 0.000 0.289 92 T C -0.608 174.073 174.700 -0.032 0.000 1.014 92 T CA -0.090 61.988 62.100 -0.036 0.000 0.986 92 T CB 1.087 69.944 68.868 -0.019 0.000 1.021 92 T HN 1.003 nan 8.240 nan 0.000 0.458 93 A N 3.110 125.903 122.820 -0.046 0.000 2.306 93 A HA 0.738 5.054 4.320 -0.008 0.000 0.314 93 A C 0.023 177.650 177.584 0.071 0.000 1.164 93 A CA -0.434 51.591 52.037 -0.021 0.000 0.822 93 A CB 0.713 19.590 19.000 -0.205 0.000 1.130 93 A HN 0.787 nan 8.150 nan 0.000 0.496 94 T N 2.223 116.891 114.554 0.191 0.000 2.861 94 T HA 0.431 4.776 4.350 -0.008 0.000 0.287 94 T C -0.685 174.251 174.700 0.393 0.000 1.003 94 T CA -0.354 61.892 62.100 0.243 0.000 0.977 94 T CB 1.177 70.148 68.868 0.171 0.000 0.996 94 T HN 0.586 nan 8.240 nan 0.000 0.448 95 L N 4.867 126.310 121.223 0.368 0.000 2.313 95 L HA 0.404 4.739 4.340 -0.008 0.000 0.282 95 L C -0.589 176.374 176.870 0.155 0.000 1.092 95 L CA -0.281 54.694 54.840 0.224 0.000 0.831 95 L CB -0.082 42.081 42.059 0.173 0.000 1.159 95 L HN 0.483 nan 8.230 nan 0.000 0.442 96 I N 4.674 125.340 120.570 0.161 0.000 2.371 96 I HA 0.163 4.328 4.170 -0.008 0.000 0.290 96 I C 0.661 176.908 176.117 0.217 0.000 1.028 96 I CA -0.114 61.320 61.300 0.224 0.000 1.345 96 I CB 0.727 38.902 38.000 0.291 0.000 1.407 96 I HN 0.708 nan 8.210 nan 0.000 0.501 97 E N 6.585 126.852 120.200 0.113 0.000 2.417 97 E HA -0.038 4.307 4.350 -0.008 0.000 0.261 97 E C 0.359 176.831 176.600 -0.214 0.000 1.000 97 E CA -0.421 55.965 56.400 -0.023 0.000 0.919 97 E CB 0.654 30.341 29.700 -0.021 0.000 0.955 97 E HN 0.430 nan 8.360 nan 0.000 0.455 98 R N 3.917 124.126 120.500 -0.484 0.000 2.585 98 R HA -0.127 4.208 4.340 -0.008 0.000 0.275 98 R C -0.074 175.685 176.300 -0.901 0.000 1.018 98 R CA 0.993 56.364 56.100 -1.214 0.000 1.072 98 R CB 0.206 30.006 30.300 -0.833 0.000 0.953 98 R HN 0.860 nan 8.270 nan 0.000 0.419 99 E N 0.471 119.973 120.200 -1.164 0.000 3.065 99 E HA -0.268 4.077 4.350 -0.008 0.000 0.277 99 E C -0.284 176.249 176.600 -0.111 0.000 1.008 99 E CA 1.059 57.219 56.400 -0.401 0.000 0.864 99 E CB -1.041 28.457 29.700 -0.337 0.000 1.439 99 E HN 0.838 nan 8.360 nan 0.000 0.445 100 S N -0.611 115.056 115.700 -0.056 0.000 2.596 100 S HA 0.030 4.495 4.470 -0.008 0.000 0.260 100 S C 1.143 175.807 174.600 0.107 0.000 1.336 100 S CA 0.181 58.402 58.200 0.036 0.000 0.993 100 S CB 1.631 64.865 63.200 0.058 0.000 0.923 100 S HN 0.343 nan 8.310 nan 0.000 0.567 101 Q N 0.801 120.644 119.800 0.072 0.000 2.084 101 Q HA -0.183 4.153 4.340 -0.008 0.000 0.202 101 Q C 2.173 178.220 176.000 0.078 0.000 0.978 101 Q CA 1.758 57.602 55.803 0.069 0.000 0.844 101 Q CB -0.217 28.545 28.738 0.040 0.000 0.898 101 Q HN 0.844 nan 8.270 nan 0.000 0.426 102 K N -0.561 119.888 120.400 0.081 0.000 2.057 102 K HA -0.213 4.102 4.320 -0.008 0.000 0.207 102 K C 1.751 178.388 176.600 0.061 0.000 1.049 102 K CA 1.508 57.826 56.287 0.052 0.000 0.931 102 K CB -0.412 32.126 32.500 0.063 0.000 0.714 102 K HN 0.384 nan 8.250 nan 0.000 0.440 103 W N 2.183 123.447 121.300 -0.060 0.000 2.335 103 W HA -0.204 4.450 4.660 -0.010 0.000 0.311 103 W C 1.716 178.186 176.519 -0.083 0.000 1.213 103 W CA 1.775 59.078 57.345 -0.070 0.000 1.274 103 W CB -0.213 29.224 29.460 -0.038 0.000 1.148 103 W HN 0.165 nan 8.180 nan 0.000 0.498 104 N N 0.004 118.902 118.700 0.330 0.000 2.244 104 N HA -0.195 4.540 4.740 -0.008 0.000 0.183 104 N C 1.603 177.095 175.510 -0.031 0.000 1.016 104 N CA 1.740 54.887 53.050 0.161 0.000 0.866 104 N CB -0.661 37.941 38.487 0.191 0.000 0.980 104 N HN 0.493 nan 8.380 nan 0.000 0.430 105 Q N 0.330 120.105 119.800 -0.041 0.000 2.084 105 Q HA -0.054 4.282 4.340 -0.008 0.000 0.202 105 Q C 2.158 178.054 176.000 -0.174 0.000 0.978 105 Q CA 1.013 56.761 55.803 -0.091 0.000 0.844 105 Q CB 0.072 28.765 28.738 -0.075 0.000 0.898 105 Q HN 0.145 nan 8.270 nan 0.000 0.426 106 V N -0.037 119.722 119.914 -0.257 0.000 2.307 106 V HA -0.206 3.910 4.120 -0.008 0.000 0.245 106 V C 2.179 178.134 176.094 -0.231 0.000 1.045 106 V CA 1.363 63.459 62.300 -0.340 0.000 1.024 106 V CB -0.385 31.114 31.823 -0.540 0.000 0.651 106 V HN 0.182 nan 8.190 nan 0.000 0.449 107 V N 0.231 119.889 119.914 -0.426 0.000 2.407 107 V HA -0.246 3.870 4.120 -0.008 0.000 0.248 107 V C 2.271 178.234 176.094 -0.219 0.000 1.055 107 V CA 2.002 64.007 62.300 -0.492 0.000 1.049 107 V CB -0.770 30.486 31.823 -0.945 0.000 0.662 107 V HN 0.541 nan 8.190 nan 0.000 0.455 108 D N -0.092 120.204 120.400 -0.174 0.000 2.158 108 D HA -0.204 4.431 4.640 -0.008 0.000 0.197 108 D C 2.353 178.577 176.300 -0.127 0.000 0.995 108 D CA 1.333 55.263 54.000 -0.116 0.000 0.846 108 D CB -0.218 40.526 40.800 -0.093 0.000 0.941 108 D HN 0.544 nan 8.370 nan 0.000 0.456 109 Q N -0.807 118.894 119.800 -0.165 0.000 2.124 109 Q HA -0.115 4.220 4.340 -0.008 0.000 0.202 109 Q C 2.178 177.996 176.000 -0.304 0.000 0.977 109 Q CA 0.790 56.448 55.803 -0.240 0.000 0.850 109 Q CB -0.200 28.363 28.738 -0.291 0.000 0.901 109 Q HN 0.309 nan 8.270 nan 0.000 0.429 110 F N 1.126 120.944 119.950 -0.219 0.000 2.126 110 F HA -0.251 4.272 4.527 -0.008 0.000 0.299 110 F C 2.637 178.379 175.800 -0.096 0.000 1.096 110 F CA 1.672 59.608 58.000 -0.108 0.000 1.255 110 F CB -0.222 38.693 39.000 -0.141 0.000 0.997 110 F HN 0.133 nan 8.300 nan 0.000 0.479 111 Q N 0.193 120.014 119.800 0.035 0.000 2.119 111 Q HA -0.202 4.133 4.340 -0.008 0.000 0.201 111 Q C 2.386 178.350 176.000 -0.059 0.000 0.972 111 Q CA 1.675 57.485 55.803 0.012 0.000 0.847 111 Q CB -0.121 28.606 28.738 -0.019 0.000 0.903 111 Q HN 0.326 nan 8.270 nan 0.000 0.433 112 E N 0.256 120.379 120.200 -0.129 0.000 2.077 112 E HA -0.169 4.177 4.350 -0.008 0.000 0.193 112 E C 1.890 178.334 176.600 -0.261 0.000 0.989 112 E CA 1.426 57.725 56.400 -0.168 0.000 0.800 112 E CB -0.079 29.516 29.700 -0.176 0.000 0.746 112 E HN 0.502 nan 8.360 nan 0.000 0.452 113 R N -1.760 118.468 120.500 -0.454 0.000 2.073 113 R HA 0.029 4.364 4.340 -0.008 0.000 0.229 113 R C 1.822 177.698 176.300 -0.707 0.000 1.120 113 R CA 1.545 57.167 56.100 -0.797 0.000 0.967 113 R CB -0.108 29.231 30.300 -1.602 0.000 0.862 113 R HN 0.395 nan 8.270 nan 0.000 0.436 114 F N -1.076 118.869 119.950 -0.008 0.000 2.746 114 F HA 0.351 4.875 4.527 -0.006 0.000 0.313 114 F C 1.334 177.150 175.800 0.027 0.000 1.095 114 F CA 0.344 58.364 58.000 0.033 0.000 1.224 114 F CB 0.451 39.513 39.000 0.103 0.000 1.060 114 F HN 0.191 nan 8.300 nan 0.000 0.584 115 G N 0.683 109.560 108.800 0.127 0.000 2.512 115 G HA2 -0.333 3.623 3.960 -0.008 0.000 0.240 115 G HA3 -0.333 3.623 3.960 -0.008 0.000 0.240 115 G C 0.819 175.764 174.900 0.076 0.000 1.246 115 G CA 0.254 45.399 45.100 0.075 0.000 0.919 115 G HN 0.229 nan 8.290 nan 0.000 0.577 116 Q N -0.463 119.369 119.800 0.054 0.000 2.181 116 Q HA -0.045 4.290 4.340 -0.008 0.000 0.205 116 Q C 2.698 178.719 176.000 0.036 0.000 0.980 116 Q CA 1.849 57.675 55.803 0.037 0.000 0.862 116 Q CB -0.170 28.584 28.738 0.026 0.000 0.905 116 Q HN 0.638 nan 8.270 nan 0.000 0.429 117 I N 0.336 120.934 120.570 0.047 0.000 2.335 117 I HA -0.280 3.885 4.170 -0.008 0.000 0.251 117 I C 1.537 177.660 176.117 0.009 0.000 1.129 117 I CA 0.641 61.952 61.300 0.019 0.000 1.402 117 I CB 0.060 38.072 38.000 0.021 0.000 1.069 117 I HN 0.272 nan 8.210 nan 0.000 0.424 118 I N 0.689 121.296 120.570 0.061 0.000 2.439 118 I HA -0.213 3.952 4.170 -0.008 0.000 0.251 118 I C 2.321 178.457 176.117 0.032 0.000 1.139 118 I CA 1.297 62.639 61.300 0.070 0.000 1.438 118 I CB -1.365 36.696 38.000 0.101 0.000 1.085 118 I HN 0.321 nan 8.210 nan 0.000 0.427 119 E N 0.607 120.823 120.200 0.026 0.000 2.058 119 E HA -0.178 4.168 4.350 -0.008 0.000 0.194 119 E C 2.380 178.990 176.600 0.018 0.000 0.997 119 E CA 1.355 57.768 56.400 0.022 0.000 0.801 119 E CB -0.049 29.662 29.700 0.017 0.000 0.746 119 E HN 0.254 nan 8.360 nan 0.000 0.450 120 V N 1.438 121.351 119.914 -0.001 0.000 2.261 120 V HA -0.262 3.854 4.120 -0.008 0.000 0.246 120 V C 2.337 178.408 176.094 -0.039 0.000 1.047 120 V CA 1.562 63.851 62.300 -0.017 0.000 1.015 120 V CB -0.452 31.352 31.823 -0.031 0.000 0.642 120 V HN 0.252 nan 8.190 nan 0.000 0.446 121 L N 0.315 121.481 121.223 -0.094 0.000 2.056 121 L HA -0.164 4.171 4.340 -0.008 0.000 0.207 121 L C 2.816 179.687 176.870 0.002 0.000 1.078 121 L CA 2.000 56.717 54.840 -0.206 0.000 0.749 121 L CB -0.705 41.009 42.059 -0.575 0.000 0.901 121 L HN 0.430 nan 8.230 nan 0.000 0.433 122 R N 0.226 120.801 120.500 0.125 0.000 2.148 122 R HA -0.051 4.284 4.340 -0.008 0.000 0.227 122 R C 2.087 178.518 176.300 0.218 0.000 1.103 122 R CA 1.325 57.596 56.100 0.285 0.000 0.983 122 R CB -0.782 29.642 30.300 0.207 0.000 0.874 122 R HN 0.248 nan 8.270 nan 0.000 0.451 123 G N 1.129 109.995 108.800 0.110 0.000 2.411 123 G HA2 -0.023 3.932 3.960 -0.008 0.000 0.213 123 G HA3 -0.023 3.932 3.960 -0.008 0.000 0.213 123 G C 1.397 176.327 174.900 0.050 0.000 1.166 123 G CA 0.274 45.417 45.100 0.071 0.000 0.802 123 G HN 0.222 nan 8.290 nan 0.000 0.533 124 L N -0.421 120.825 121.223 0.038 0.000 2.642 124 L HA 0.470 4.805 4.340 -0.008 0.000 0.233 124 L C 1.088 177.978 176.870 0.033 0.000 1.077 124 L CA -0.005 54.849 54.840 0.024 0.000 0.879 124 L CB 0.521 42.584 42.059 0.008 0.000 1.151 124 L HN 0.224 nan 8.230 nan 0.000 0.495 125 A N -0.596 122.252 122.820 0.046 0.000 2.356 125 A HA 0.387 4.702 4.320 -0.008 0.000 0.323 125 A C -0.812 176.863 177.584 0.151 0.000 1.119 125 A CA -0.364 51.727 52.037 0.090 0.000 0.790 125 A CB 1.071 20.119 19.000 0.081 0.000 1.273 125 A HN 0.017 nan 8.150 nan 0.000 0.452 126 D N 1.268 121.755 120.400 0.145 0.000 2.994 126 D HA 0.272 4.907 4.640 -0.008 0.000 0.240 126 D C -0.777 175.627 176.300 0.172 0.000 1.195 126 D CA 0.041 54.115 54.000 0.124 0.000 0.957 126 D CB -0.848 39.978 40.800 0.044 0.000 1.105 126 D HN 0.243 nan 8.370 nan 0.000 0.477 127 F N 1.060 120.987 119.950 -0.039 0.000 2.471 127 F HA 0.286 4.810 4.527 -0.004 0.000 0.353 127 F C 1.144 176.934 175.800 -0.016 0.000 1.113 127 F CA -0.111 57.765 58.000 -0.206 0.000 1.262 127 F CB 0.580 39.135 39.000 -0.742 0.000 1.146 127 F HN -0.091 nan 8.300 nan 0.000 0.578 128 R N 3.049 123.511 120.500 -0.063 0.000 2.428 128 R HA 0.461 4.796 4.340 -0.008 0.000 0.294 128 R C -0.880 175.393 176.300 -0.044 0.000 1.000 128 R CA -0.521 55.507 56.100 -0.120 0.000 0.960 128 R CB 0.684 30.647 30.300 -0.562 0.000 1.076 128 R HN 0.365 nan 8.270 nan 0.000 0.475 129 I N 4.173 124.756 120.570 0.022 0.000 2.321 129 I HA 0.279 4.444 4.170 -0.008 0.000 0.291 129 I C -0.644 175.400 176.117 -0.123 0.000 0.998 129 I CA -0.457 60.849 61.300 0.010 0.000 1.227 129 I CB 0.573 38.538 38.000 -0.058 0.000 1.368 129 I HN 0.415 nan 8.210 nan 0.000 0.466 130 F N 4.247 124.343 119.950 0.243 0.000 2.458 130 F HA 0.368 4.892 4.527 -0.005 0.000 0.336 130 F C 0.720 176.657 175.800 0.228 0.000 1.114 130 F CA -0.701 57.419 58.000 0.200 0.000 0.987 130 F CB 1.255 40.325 39.000 0.117 0.000 1.130 130 F HN 0.396 nan 8.300 nan 0.000 0.458 131 Q N 3.929 123.946 119.800 0.362 0.000 2.286 131 Q HA 0.462 4.797 4.340 -0.008 0.000 0.257 131 Q C -1.392 174.620 176.000 0.020 0.000 0.941 131 Q CA -0.332 55.505 55.803 0.057 0.000 0.912 131 Q CB 0.769 29.543 28.738 0.060 0.000 1.192 131 Q HN 0.691 nan 8.270 nan 0.000 0.410 132 L N 4.302 125.466 121.223 -0.098 0.000 2.295 132 L HA 0.367 4.702 4.340 -0.008 0.000 0.281 132 L C -0.499 176.285 176.870 -0.144 0.000 1.018 132 L CA -0.613 54.177 54.840 -0.083 0.000 0.841 132 L CB 1.577 43.593 42.059 -0.072 0.000 1.218 132 L HN 0.625 nan 8.230 nan 0.000 0.424 133 T N 4.539 119.032 114.554 -0.102 0.000 2.733 133 T HA 0.340 4.685 4.350 -0.008 0.000 0.294 133 T C -2.406 172.234 174.700 -0.099 0.000 0.956 133 T CA -1.211 60.825 62.100 -0.107 0.000 0.987 133 T CB 1.130 69.964 68.868 -0.057 0.000 0.920 133 T HN 0.298 nan 8.240 nan 0.000 0.470 134 P HA 0.361 nan 4.420 nan 0.000 0.288 134 P C 0.218 177.515 177.300 -0.006 0.000 1.267 134 P CA -0.610 62.431 63.100 -0.098 0.000 0.815 134 P CB 1.746 33.255 31.700 -0.319 0.000 0.989 135 K N 1.222 121.652 120.400 0.050 0.000 2.365 135 K HA 0.144 4.459 4.320 -0.008 0.000 0.195 135 K C 0.163 176.813 176.600 0.084 0.000 1.079 135 K CA 0.337 56.655 56.287 0.052 0.000 0.979 135 K CB 0.762 33.282 32.500 0.035 0.000 0.929 135 K HN 0.496 nan 8.250 nan 0.000 0.523 136 E N -0.909 119.366 120.200 0.126 0.000 2.354 136 E HA 0.387 4.732 4.350 -0.008 0.000 0.283 136 E C -1.590 175.105 176.600 0.158 0.000 0.938 136 E CA -0.821 55.650 56.400 0.119 0.000 0.777 136 E CB 1.915 31.651 29.700 0.061 0.000 1.222 136 E HN 0.238 nan 8.360 nan 0.000 0.423 137 G N 2.088 110.942 108.800 0.090 0.000 2.630 137 G HA2 0.717 4.672 3.960 -0.008 0.000 0.296 137 G HA3 0.717 4.672 3.960 -0.008 0.000 0.296 137 G C -1.403 173.387 174.900 -0.184 0.000 1.285 137 G CA -0.733 44.243 45.100 -0.207 0.000 0.958 137 G HN 0.432 nan 8.290 nan 0.000 0.479 138 R N -0.174 120.146 120.500 -0.300 0.000 2.515 138 R HA 0.477 4.812 4.340 -0.008 0.000 0.278 138 R C -2.241 174.007 176.300 -0.087 0.000 1.107 138 R CA -0.694 55.331 56.100 -0.126 0.000 0.945 138 R CB 1.513 31.763 30.300 -0.083 0.000 1.219 138 R HN 0.364 nan 8.270 nan 0.000 0.434 139 F N 5.503 125.343 119.950 -0.182 0.000 2.426 139 F HA 0.517 5.038 4.527 -0.009 0.000 0.348 139 F C -1.215 174.501 175.800 -0.141 0.000 1.124 139 F CA -1.101 56.787 58.000 -0.187 0.000 1.008 139 F CB 1.739 40.673 39.000 -0.111 0.000 1.139 139 F HN 0.181 nan 8.300 nan 0.000 0.452 140 V N 7.413 127.195 119.914 -0.220 0.000 2.384 140 V HA 0.438 4.554 4.120 -0.008 0.000 0.287 140 V C -0.254 175.527 176.094 -0.521 0.000 1.020 140 V CA -0.680 61.437 62.300 -0.305 0.000 0.850 140 V CB 1.386 33.127 31.823 -0.137 0.000 0.987 140 V HN 0.412 nan 8.190 nan 0.000 0.436 141 I N 3.968 124.210 120.570 -0.547 0.000 2.441 141 I HA 0.822 4.987 4.170 -0.008 0.000 0.295 141 I C 0.836 176.776 176.117 -0.296 0.000 0.994 141 I CA 0.302 61.322 61.300 -0.468 0.000 1.144 141 I CB 0.817 38.514 38.000 -0.505 0.000 1.314 141 I HN 0.862 nan 8.210 nan 0.000 0.445 142 G N 6.164 114.785 108.800 -0.298 0.000 2.512 142 G HA2 -0.232 3.724 3.960 -0.008 0.000 0.240 142 G HA3 -0.232 3.724 3.960 -0.008 0.000 0.240 142 G C -0.719 173.958 174.900 -0.373 0.000 1.246 142 G CA -0.574 44.298 45.100 -0.379 0.000 0.919 142 G HN 0.349 nan 8.290 nan 0.000 0.577 143 F N 2.229 122.163 119.950 -0.026 0.000 2.411 143 F HA 0.617 5.139 4.527 -0.009 0.000 0.355 143 F C 1.107 176.898 175.800 -0.014 0.000 1.117 143 F CA 0.595 58.596 58.000 0.002 0.000 1.139 143 F CB 1.706 40.710 39.000 0.006 0.000 1.120 143 F HN 0.951 nan 8.300 nan 0.000 0.493 144 G N 1.090 109.983 108.800 0.155 0.000 2.759 144 G HA2 0.632 4.587 3.960 -0.008 0.000 0.297 144 G HA3 0.632 4.587 3.960 -0.008 0.000 0.297 144 G C -1.477 173.470 174.900 0.078 0.000 1.434 144 G CA -0.656 44.491 45.100 0.079 0.000 0.980 144 G HN 0.846 nan 8.290 nan 0.000 0.531 145 A N 0.000 122.856 122.820 0.060 0.000 2.254 145 A HA 0.000 4.315 4.320 -0.008 0.000 0.244 145 A CA 0.000 52.072 52.037 0.058 0.000 0.836 145 A CB 0.000 19.027 19.000 0.044 0.000 0.831 145 A HN 0.000 nan 8.150 nan 0.000 0.486