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 2v63_1_O DATA FIRST_RESID 2 DATA SEQUENCE MVWTPVNNKM FETFSYLPPL TDEQIAAQVD YIVANGWIPC LEFAEADKAY DATA SEQUENCE VSNESAIRFG SVSCLYYDNR YWTMWKLPMF GCRDPMQVLR EIVACTKAFP DATA SEQUENCE DAYVRLVAFD NQKQVQIMGF LVQRPKTARD FQPANKRSV 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 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.364 176.300 0.107 0.000 1.140 2 M CA 0.000 55.346 55.300 0.077 0.000 0.988 2 M CB 0.000 32.655 32.600 0.092 0.000 1.302 3 V N 1.484 121.457 119.914 0.098 0.000 2.417 3 V HA 0.382 4.502 4.120 0.000 0.000 0.291 3 V C -0.539 175.653 176.094 0.164 0.000 1.024 3 V CA -0.571 61.803 62.300 0.122 0.000 0.861 3 V CB 2.053 33.918 31.823 0.070 0.000 0.985 3 V HN 0.856 nan 8.190 nan 0.000 0.436 4 W N 4.352 125.664 121.300 0.020 0.000 2.446 4 W HA 0.148 4.808 4.660 0.000 0.000 0.316 4 W C 0.521 177.050 176.519 0.016 0.000 1.376 4 W CA 0.110 57.470 57.345 0.025 0.000 1.300 4 W CB 1.181 30.666 29.460 0.041 0.000 1.351 4 W HN 0.604 nan 8.180 nan 0.000 0.530 5 T N 7.975 122.347 114.554 -0.303 0.000 2.870 5 T HA 0.105 4.455 4.350 0.000 0.000 0.300 5 T C -1.072 173.562 174.700 -0.109 0.000 0.989 5 T CA -1.183 60.810 62.100 -0.179 0.000 1.139 5 T CB 1.254 69.994 68.868 -0.215 0.000 0.920 5 T HN 0.379 nan 8.240 nan 0.000 0.537 6 P HA 0.178 nan 4.420 nan 0.000 0.255 6 P C -0.272 177.017 177.300 -0.018 0.000 1.248 6 P CA 0.022 63.135 63.100 0.021 0.000 0.807 6 P CB 0.264 31.988 31.700 0.040 0.000 1.150 7 V N 1.262 121.146 119.914 -0.050 0.000 2.370 7 V HA 0.223 4.343 4.120 0.000 0.000 0.279 7 V C 0.406 176.458 176.094 -0.069 0.000 1.029 7 V CA -0.610 61.659 62.300 -0.051 0.000 0.870 7 V CB -0.156 31.636 31.823 -0.051 0.000 0.984 7 V HN 0.142 nan 8.190 nan 0.000 0.451 8 N N 3.697 122.366 118.700 -0.051 0.000 2.714 8 N HA -0.237 4.503 4.740 0.000 0.000 0.252 8 N C 0.355 175.838 175.510 -0.045 0.000 1.014 8 N CA 0.909 53.933 53.050 -0.043 0.000 0.735 8 N CB -0.817 37.634 38.487 -0.061 0.000 0.924 8 N HN 0.871 nan 8.380 nan 0.000 0.540 9 N N 0.039 118.717 118.700 -0.037 0.000 2.497 9 N HA 0.052 4.792 4.740 0.000 0.000 0.284 9 N C -0.808 174.719 175.510 0.028 0.000 1.459 9 N CA -0.378 52.649 53.050 -0.040 0.000 0.899 9 N CB 0.384 38.793 38.487 -0.130 0.000 1.316 9 N HN 0.160 nan 8.380 nan 0.000 0.500 10 K N 0.841 121.275 120.400 0.058 0.000 2.382 10 K HA 0.133 4.453 4.320 0.000 0.000 0.275 10 K C 0.173 176.875 176.600 0.170 0.000 1.009 10 K CA 0.242 56.550 56.287 0.035 0.000 0.970 10 K CB 0.862 33.279 32.500 -0.140 0.000 0.934 10 K HN 0.149 nan 8.250 nan 0.000 0.479 11 M N 1.370 121.057 119.600 0.144 0.000 2.849 11 M HA 0.360 4.840 4.480 0.000 0.000 0.299 11 M C -0.254 176.182 176.300 0.227 0.000 1.223 11 M CA -0.499 54.912 55.300 0.186 0.000 0.856 11 M CB 0.575 33.261 32.600 0.143 0.000 1.680 11 M HN 0.521 nan 8.290 nan 0.000 0.506 12 F N 0.758 120.807 119.950 0.165 0.000 2.556 12 F HA 0.206 4.733 4.527 0.000 0.000 0.384 12 F C 0.372 176.212 175.800 0.066 0.000 1.493 12 F CA -0.029 58.041 58.000 0.116 0.000 1.119 12 F CB 0.422 39.485 39.000 0.105 0.000 1.280 12 F HN 0.551 nan 8.300 nan 0.000 0.525 13 E N -0.895 119.391 120.200 0.143 0.000 3.365 13 E HA -0.261 4.089 4.350 0.000 0.000 0.286 13 E C 0.029 176.685 176.600 0.095 0.000 1.466 13 E CA 1.255 57.698 56.400 0.072 0.000 1.995 13 E CB -1.056 28.622 29.700 -0.037 0.000 1.981 13 E HN 0.200 nan 8.360 nan 0.000 0.495 14 T N 1.065 115.591 114.554 -0.047 0.000 2.831 14 T HA 0.219 4.569 4.350 0.000 0.000 0.291 14 T C 0.897 175.498 174.700 -0.165 0.000 0.981 14 T CA 1.228 63.183 62.100 -0.243 0.000 1.174 14 T CB -0.579 67.987 68.868 -0.502 0.000 0.929 14 T HN 0.445 nan 8.240 nan 0.000 0.532 15 F N 0.143 120.166 119.950 0.122 0.000 2.544 15 F HA -0.310 4.217 4.527 0.000 0.000 0.389 15 F C 2.002 177.890 175.800 0.148 0.000 0.588 15 F CA 0.391 58.444 58.000 0.089 0.000 1.461 15 F CB -2.162 36.819 39.000 -0.031 0.000 1.995 15 F HN 0.668 nan 8.300 nan 0.000 0.282 16 S N -0.871 115.050 115.700 0.368 0.000 2.515 16 S HA -0.083 4.387 4.470 0.000 0.000 0.231 16 S C 0.970 175.694 174.600 0.206 0.000 0.987 16 S CA 1.039 59.410 58.200 0.286 0.000 0.936 16 S CB -0.374 62.995 63.200 0.282 0.000 0.766 16 S HN 0.521 nan 8.310 nan 0.000 0.528 17 Y N 1.412 121.834 120.300 0.203 0.000 2.466 17 Y HA 0.491 5.041 4.550 0.000 0.000 0.272 17 Y C 0.911 176.911 175.900 0.168 0.000 1.169 17 Y CA -0.567 57.655 58.100 0.202 0.000 1.285 17 Y CB -0.073 38.487 38.460 0.168 0.000 1.078 17 Y HN 0.221 nan 8.280 nan 0.000 0.523 18 L N 0.305 121.682 121.223 0.257 0.000 2.416 18 L HA 0.393 4.733 4.340 0.000 0.000 0.263 18 L C -1.991 174.938 176.870 0.098 0.000 1.065 18 L CA -2.290 52.638 54.840 0.147 0.000 0.798 18 L CB 0.263 42.371 42.059 0.082 0.000 1.267 18 L HN -0.158 nan 8.230 nan 0.000 0.467 19 P HA 0.117 nan 4.420 nan 0.000 0.267 19 P C -2.477 174.835 177.300 0.020 0.000 1.200 19 P CA -0.767 62.353 63.100 0.034 0.000 0.772 19 P CB -0.390 31.316 31.700 0.010 0.000 0.855 20 P HA 0.005 nan 4.420 nan 0.000 0.264 20 P C -0.295 176.995 177.300 -0.016 0.000 1.183 20 P CA 0.397 63.510 63.100 0.022 0.000 0.763 20 P CB 0.200 31.919 31.700 0.031 0.000 0.807 21 L N 2.637 123.839 121.223 -0.035 0.000 2.513 21 L HA 0.085 4.425 4.340 0.000 0.000 0.272 21 L C 1.481 178.323 176.870 -0.046 0.000 1.187 21 L CA -0.102 54.685 54.840 -0.087 0.000 0.895 21 L CB -0.238 41.735 42.059 -0.143 0.000 1.147 21 L HN 0.484 nan 8.230 nan 0.000 0.483 22 T N -1.793 112.727 114.554 -0.056 0.000 2.766 22 T HA 0.048 4.398 4.350 0.000 0.000 0.295 22 T C 0.853 175.538 174.700 -0.024 0.000 1.024 22 T CA -0.782 61.297 62.100 -0.034 0.000 1.018 22 T CB 1.046 69.892 68.868 -0.037 0.000 1.002 22 T HN 0.499 nan 8.240 nan 0.000 0.532 23 D N -0.134 120.259 120.400 -0.011 0.000 2.149 23 D HA -0.102 4.538 4.640 0.000 0.000 0.198 23 D C 1.858 178.157 176.300 -0.002 0.000 0.990 23 D CA 1.335 55.336 54.000 0.001 0.000 0.839 23 D CB -0.198 40.603 40.800 0.002 0.000 0.948 23 D HN 0.869 nan 8.370 nan 0.000 0.460 24 E N 0.345 120.536 120.200 -0.015 0.000 2.106 24 E HA -0.170 4.180 4.350 0.000 0.000 0.192 24 E C 1.918 178.496 176.600 -0.036 0.000 0.984 24 E CA 0.750 57.139 56.400 -0.020 0.000 0.806 24 E CB 0.149 29.834 29.700 -0.025 0.000 0.750 24 E HN 0.298 nan 8.360 nan 0.000 0.458 25 Q N 0.066 119.827 119.800 -0.065 0.000 2.119 25 Q HA -0.119 4.221 4.340 0.000 0.000 0.201 25 Q C 2.274 178.203 176.000 -0.119 0.000 0.972 25 Q CA 1.185 56.915 55.803 -0.121 0.000 0.847 25 Q CB 0.022 28.654 28.738 -0.175 0.000 0.903 25 Q HN 0.388 nan 8.270 nan 0.000 0.433 26 I N 0.611 121.150 120.570 -0.051 0.000 2.142 26 I HA -0.288 3.882 4.170 0.000 0.000 0.240 26 I C 2.455 178.632 176.117 0.100 0.000 1.078 26 I CA 0.977 62.310 61.300 0.055 0.000 1.343 26 I CB -0.453 37.627 38.000 0.132 0.000 1.046 26 I HN 0.159 nan 8.210 nan 0.000 0.405 27 A N 0.839 123.695 122.820 0.060 0.000 1.917 27 A HA -0.277 4.043 4.320 0.000 0.000 0.219 27 A C 2.528 180.151 177.584 0.065 0.000 1.182 27 A CA 2.245 54.319 52.037 0.062 0.000 0.633 27 A CB -0.984 18.037 19.000 0.035 0.000 0.819 27 A HN 0.472 nan 8.150 nan 0.000 0.448 28 A N -1.364 121.473 122.820 0.030 0.000 1.933 28 A HA -0.188 4.133 4.320 0.000 0.000 0.218 28 A C 2.114 179.746 177.584 0.080 0.000 1.175 28 A CA 1.702 53.755 52.037 0.027 0.000 0.628 28 A CB -0.444 18.535 19.000 -0.035 0.000 0.814 28 A HN 0.526 nan 8.150 nan 0.000 0.444 29 Q N -0.291 119.559 119.800 0.084 0.000 2.119 29 Q HA -0.089 4.251 4.340 0.000 0.000 0.201 29 Q C 2.334 178.528 176.000 0.324 0.000 0.972 29 Q CA 1.549 57.480 55.803 0.214 0.000 0.847 29 Q CB -0.819 28.036 28.738 0.196 0.000 0.903 29 Q HN 0.499 nan 8.270 nan 0.000 0.433 30 V N 1.895 121.962 119.914 0.255 0.000 2.343 30 V HA -0.227 3.893 4.120 0.000 0.000 0.247 30 V C 1.746 177.937 176.094 0.162 0.000 1.051 30 V CA 1.900 64.323 62.300 0.205 0.000 1.036 30 V CB -0.573 31.341 31.823 0.151 0.000 0.654 30 V HN 0.227 nan 8.190 nan 0.000 0.451 31 D N -0.911 119.572 120.400 0.139 0.000 2.158 31 D HA -0.222 4.418 4.640 0.000 0.000 0.197 31 D C 1.936 178.312 176.300 0.128 0.000 0.995 31 D CA 1.549 55.613 54.000 0.106 0.000 0.846 31 D CB -0.287 40.566 40.800 0.089 0.000 0.941 31 D HN 0.556 nan 8.370 nan 0.000 0.456 32 Y N 1.239 121.571 120.300 0.053 0.000 2.181 32 Y HA -0.137 4.413 4.550 0.000 0.000 0.288 32 Y C 2.232 178.142 175.900 0.016 0.000 1.146 32 Y CA 0.966 59.092 58.100 0.043 0.000 1.164 32 Y CB -0.413 38.121 38.460 0.124 0.000 0.982 32 Y HN -0.078 nan 8.280 nan 0.000 0.515 33 I N -1.272 119.399 120.570 0.168 0.000 2.127 33 I HA -0.361 3.809 4.170 0.000 0.000 0.241 33 I C 2.253 178.329 176.117 -0.068 0.000 1.075 33 I CA 1.608 63.000 61.300 0.154 0.000 1.334 33 I CB -0.749 37.400 38.000 0.249 0.000 1.040 33 I HN 0.029 nan 8.210 nan 0.000 0.405 34 V N 0.979 120.876 119.914 -0.028 0.000 2.343 34 V HA -0.284 3.836 4.120 0.000 0.000 0.247 34 V C 2.693 178.693 176.094 -0.156 0.000 1.051 34 V CA 1.938 64.203 62.300 -0.058 0.000 1.036 34 V CB -1.017 30.804 31.823 -0.004 0.000 0.654 34 V HN 0.517 nan 8.190 nan 0.000 0.451 35 A N 0.034 122.738 122.820 -0.194 0.000 1.972 35 A HA -0.208 4.112 4.320 0.000 0.000 0.219 35 A C 1.960 179.301 177.584 -0.406 0.000 1.169 35 A CA 1.897 53.792 52.037 -0.236 0.000 0.635 35 A CB -0.508 18.386 19.000 -0.176 0.000 0.810 35 A HN 0.632 nan 8.150 nan 0.000 0.446 36 N N -1.117 117.157 118.700 -0.710 0.000 2.280 36 N HA 0.118 4.858 4.740 0.000 0.000 0.192 36 N C 0.988 175.974 175.510 -0.874 0.000 1.109 36 N CA 0.818 53.231 53.050 -1.062 0.000 0.855 36 N CB 0.394 37.545 38.487 -2.227 0.000 0.974 36 N HN 0.595 nan 8.380 nan 0.000 0.482 37 G N 0.902 109.408 108.800 -0.490 0.000 2.176 37 G HA2 -0.207 3.753 3.960 0.000 0.000 0.252 37 G HA3 -0.207 3.753 3.960 0.000 0.000 0.252 37 G C -0.201 174.676 174.900 -0.039 0.000 1.024 37 G CA -0.163 44.812 45.100 -0.207 0.000 0.755 37 G HN 0.214 nan 8.290 nan 0.000 0.507 38 W N -0.596 120.701 121.300 -0.006 0.000 2.183 38 W HA 0.662 5.322 4.660 0.000 0.000 0.348 38 W C 0.827 177.373 176.519 0.045 0.000 1.257 38 W CA -1.561 55.799 57.345 0.024 0.000 1.324 38 W CB 0.210 29.666 29.460 -0.008 0.000 1.144 38 W HN 0.066 nan 8.180 nan 0.000 0.622 39 I N 4.305 125.073 120.570 0.331 0.000 2.297 39 I HA 0.138 4.308 4.170 0.000 0.000 0.291 39 I C -1.903 174.285 176.117 0.118 0.000 1.033 39 I CA -1.914 59.509 61.300 0.205 0.000 1.253 39 I CB 0.630 38.774 38.000 0.239 0.000 1.396 39 I HN -0.186 nan 8.210 nan 0.000 0.476 40 P HA 0.185 nan 4.420 nan 0.000 0.274 40 P C -0.771 176.526 177.300 -0.004 0.000 1.231 40 P CA -0.420 62.686 63.100 0.010 0.000 0.790 40 P CB 1.317 33.038 31.700 0.036 0.000 0.951 41 C N 2.910 122.190 119.300 -0.034 0.000 3.171 41 C HA 0.606 5.066 4.460 0.000 0.000 0.336 41 C C -1.392 173.619 174.990 0.036 0.000 1.198 41 C CA -0.516 58.531 59.018 0.049 0.000 1.319 41 C CB 0.448 28.293 27.740 0.174 0.000 1.682 41 C HN 0.461 nan 8.230 nan 0.000 0.497 42 L N 3.608 124.925 121.223 0.156 0.000 2.334 42 L HA 0.696 5.036 4.340 0.000 0.000 0.276 42 L C -0.240 176.806 176.870 0.293 0.000 1.014 42 L CA -0.170 54.770 54.840 0.166 0.000 0.815 42 L CB 1.718 43.869 42.059 0.153 0.000 1.268 42 L HN 0.665 nan 8.230 nan 0.000 0.428 43 E N 2.319 122.687 120.200 0.279 0.000 2.317 43 E HA 0.620 4.970 4.350 0.000 0.000 0.270 43 E C -1.565 175.361 176.600 0.544 0.000 0.885 43 E CA -0.646 55.977 56.400 0.371 0.000 0.760 43 E CB 2.881 32.746 29.700 0.274 0.000 1.227 43 E HN 0.378 nan 8.360 nan 0.000 0.434 44 F N -0.468 119.643 119.950 0.267 0.000 2.643 44 F HA 0.926 5.453 4.527 0.000 0.000 0.314 44 F C -1.328 174.277 175.800 -0.325 0.000 1.096 44 F CA -1.088 56.921 58.000 0.015 0.000 0.953 44 F CB 1.509 40.418 39.000 -0.151 0.000 1.345 44 F HN 0.493 nan 8.300 nan 0.000 0.468 45 A N 1.212 123.687 122.820 -0.575 0.000 2.547 45 A HA 0.563 4.883 4.320 0.000 0.000 0.297 45 A C -1.039 176.334 177.584 -0.351 0.000 1.056 45 A CA -0.813 50.769 52.037 -0.758 0.000 0.688 45 A CB 1.240 19.286 19.000 -1.591 0.000 1.282 45 A HN 1.010 nan 8.150 nan 0.000 0.400 46 E N 1.492 121.572 120.200 -0.200 0.000 2.408 46 E HA 0.448 4.798 4.350 0.000 0.000 0.259 46 E C 1.138 177.736 176.600 -0.003 0.000 1.110 46 E CA -0.064 56.309 56.400 -0.045 0.000 0.929 46 E CB 0.818 30.515 29.700 -0.006 0.000 0.971 46 E HN 0.894 nan 8.360 nan 0.000 0.438 47 A N 2.591 125.486 122.820 0.124 0.000 1.917 47 A HA -0.260 4.060 4.320 0.000 0.000 0.219 47 A C 1.567 179.228 177.584 0.130 0.000 1.182 47 A CA 2.053 54.242 52.037 0.254 0.000 0.633 47 A CB -0.710 18.443 19.000 0.255 0.000 0.819 47 A HN 0.744 nan 8.150 nan 0.000 0.448 48 D N -0.622 119.822 120.400 0.074 0.000 2.350 48 D HA -0.032 4.608 4.640 0.000 0.000 0.216 48 D C 1.112 177.424 176.300 0.019 0.000 0.968 48 D CA 0.820 54.855 54.000 0.059 0.000 0.894 48 D CB 0.059 40.888 40.800 0.048 0.000 0.909 48 D HN 0.335 nan 8.370 nan 0.000 0.520 49 K N -0.288 120.078 120.400 -0.057 0.000 2.438 49 K HA 0.350 4.670 4.320 0.000 0.000 0.205 49 K C 1.092 177.567 176.600 -0.208 0.000 1.033 49 K CA -0.097 56.125 56.287 -0.109 0.000 1.089 49 K CB 1.373 33.778 32.500 -0.158 0.000 0.857 49 K HN -0.034 nan 8.250 nan 0.000 0.522 50 A N 0.113 122.785 122.820 -0.246 0.000 1.911 50 A HA 0.087 4.407 4.320 0.000 0.000 0.212 50 A C 0.382 177.825 177.584 -0.235 0.000 1.189 50 A CA 0.789 52.575 52.037 -0.418 0.000 0.639 50 A CB -0.050 18.395 19.000 -0.925 0.000 0.839 50 A HN 0.168 nan 8.150 nan 0.000 0.449 51 Y N -1.426 118.850 120.300 -0.039 0.000 2.420 51 Y HA 0.473 5.023 4.550 0.000 0.000 0.334 51 Y C 0.499 176.372 175.900 -0.046 0.000 1.094 51 Y CA -1.063 56.978 58.100 -0.100 0.000 1.126 51 Y CB 1.237 39.613 38.460 -0.140 0.000 1.217 51 Y HN -0.102 nan 8.280 nan 0.000 0.462 52 V N 3.240 123.201 119.914 0.079 0.000 2.720 52 V HA 0.061 4.181 4.120 0.000 0.000 0.307 52 V C 0.195 176.335 176.094 0.076 0.000 1.071 52 V CA 0.795 63.110 62.300 0.025 0.000 1.199 52 V CB 0.129 31.869 31.823 -0.138 0.000 0.900 52 V HN 0.928 nan 8.190 nan 0.000 0.494 53 S N 3.770 119.537 115.700 0.112 0.000 2.794 53 S HA 0.545 5.015 4.470 0.000 0.000 0.299 53 S C -0.131 174.562 174.600 0.155 0.000 1.179 53 S CA -0.872 57.398 58.200 0.117 0.000 0.838 53 S CB 1.928 65.182 63.200 0.089 0.000 1.206 53 S HN 0.556 nan 8.310 nan 0.000 0.523 54 N N 0.528 119.297 118.700 0.115 0.000 2.170 54 N HA 0.091 4.831 4.740 0.000 0.000 0.222 54 N C 1.251 176.774 175.510 0.022 0.000 1.218 54 N CA 0.285 53.393 53.050 0.098 0.000 0.889 54 N CB 0.273 38.803 38.487 0.071 0.000 1.083 54 N HN 0.814 nan 8.380 nan 0.000 0.520 55 E N 0.735 120.951 120.200 0.028 0.000 2.160 55 E HA -0.084 4.266 4.350 0.000 0.000 0.195 55 E C 0.907 177.447 176.600 -0.100 0.000 0.991 55 E CA 1.112 57.499 56.400 -0.022 0.000 0.810 55 E CB -0.305 29.399 29.700 0.007 0.000 0.742 55 E HN -0.042 nan 8.360 nan 0.000 0.466 56 S N 1.120 116.758 115.700 -0.104 0.000 2.447 56 S HA 0.079 4.549 4.470 0.000 0.000 0.233 56 S C 1.972 176.082 174.600 -0.818 0.000 1.006 56 S CA 0.734 58.767 58.200 -0.278 0.000 0.957 56 S CB -0.158 62.991 63.200 -0.085 0.000 0.773 56 S HN 0.538 nan 8.310 nan 0.000 0.507 57 A N 1.232 123.535 122.820 -0.862 0.000 2.178 57 A HA 0.044 4.364 4.320 0.000 0.000 0.218 57 A C 1.869 179.097 177.584 -0.593 0.000 1.157 57 A CA 0.565 51.908 52.037 -1.156 0.000 0.689 57 A CB -0.662 18.049 19.000 -0.483 0.000 0.787 57 A HN 0.549 nan 8.150 nan 0.000 0.465 58 I N -0.789 119.562 120.570 -0.366 0.000 2.423 58 I HA -0.247 3.923 4.170 0.000 0.000 0.254 58 I C 2.140 178.168 176.117 -0.149 0.000 1.151 58 I CA 1.212 62.400 61.300 -0.187 0.000 1.421 58 I CB -0.044 37.885 38.000 -0.119 0.000 1.079 58 I HN 0.304 nan 8.210 nan 0.000 0.431 59 R N -0.364 120.008 120.500 -0.215 0.000 2.310 59 R HA 0.147 4.487 4.340 0.000 0.000 0.202 59 R C 0.127 176.538 176.300 0.186 0.000 0.933 59 R CA -0.011 56.073 56.100 -0.026 0.000 1.054 59 R CB 0.031 30.333 30.300 0.004 0.000 0.985 59 R HN 0.257 nan 8.270 nan 0.000 0.489 60 F N -0.476 119.414 119.950 -0.099 0.000 2.403 60 F HA 0.341 4.868 4.527 0.000 0.000 0.326 60 F C 1.620 177.376 175.800 -0.075 0.000 1.081 60 F CA -1.321 56.612 58.000 -0.111 0.000 1.041 60 F CB 1.081 39.989 39.000 -0.154 0.000 1.234 60 F HN -0.007 nan 8.300 nan 0.000 0.503 61 G N 0.068 108.935 108.800 0.112 0.000 2.580 61 G HA2 0.028 3.988 3.960 0.000 0.000 0.225 61 G HA3 0.028 3.988 3.960 0.000 0.000 0.225 61 G C -0.168 174.762 174.900 0.050 0.000 1.521 61 G CA -0.487 44.640 45.100 0.045 0.000 1.068 61 G HN 0.511 nan 8.290 nan 0.000 0.564 62 S N 0.508 116.213 115.700 0.009 0.000 3.697 62 S HA 0.246 4.716 4.470 0.000 0.000 0.207 62 S C 0.718 175.307 174.600 -0.017 0.000 1.459 62 S CA -0.113 58.092 58.200 0.009 0.000 1.122 62 S CB -0.161 63.039 63.200 0.001 0.000 1.311 62 S HN 0.840 nan 8.310 nan 0.000 0.487 63 V N -1.157 118.734 119.914 -0.037 0.000 2.991 63 V HA 0.278 4.398 4.120 0.000 0.000 0.355 63 V C 1.224 177.257 176.094 -0.101 0.000 1.384 63 V CA -0.047 62.176 62.300 -0.128 0.000 1.171 63 V CB -0.252 31.407 31.823 -0.273 0.000 1.190 63 V HN 0.516 nan 8.190 nan 0.000 0.540 64 S N -1.161 114.577 115.700 0.063 0.000 2.522 64 S HA 0.030 4.500 4.470 0.000 0.000 0.227 64 S C 0.923 175.542 174.600 0.032 0.000 0.986 64 S CA 0.329 58.623 58.200 0.158 0.000 0.929 64 S CB -0.925 62.379 63.200 0.174 0.000 0.769 64 S HN 0.620 nan 8.310 nan 0.000 0.529 65 C N 2.509 121.804 119.300 -0.007 0.000 2.419 65 C HA 0.140 4.600 4.460 0.000 0.000 0.398 65 C C 1.472 176.431 174.990 -0.052 0.000 1.498 65 C CA 0.032 59.034 59.018 -0.028 0.000 1.494 65 C CB -2.054 25.679 27.740 -0.012 0.000 2.485 65 C HN 0.817 nan 8.230 nan 0.000 0.608 66 L N 2.154 123.306 121.223 -0.117 0.000 4.001 66 L HA -0.244 4.096 4.340 0.000 0.000 0.413 66 L C -0.031 176.711 176.870 -0.214 0.000 1.185 66 L CA 0.469 55.240 54.840 -0.114 0.000 0.963 66 L CB -1.609 40.469 42.059 0.032 0.000 1.976 66 L HN 0.831 nan 8.230 nan 0.000 0.939 67 Y N 0.118 120.134 120.300 -0.472 0.000 2.331 67 Y HA 0.597 5.147 4.550 0.000 0.000 0.338 67 Y C -0.230 175.288 175.900 -0.638 0.000 0.992 67 Y CA -0.533 57.380 58.100 -0.310 0.000 1.121 67 Y CB 0.772 39.245 38.460 0.022 0.000 1.184 67 Y HN 0.009 nan 8.280 nan 0.000 0.469 68 Y N 3.425 123.424 120.300 -0.502 0.000 2.504 68 Y HA 0.296 4.846 4.550 0.000 0.000 0.344 68 Y C -0.451 175.147 175.900 -0.504 0.000 1.023 68 Y CA -1.466 56.448 58.100 -0.309 0.000 1.020 68 Y CB 1.335 39.701 38.460 -0.156 0.000 1.282 68 Y HN 0.538 nan 8.280 nan 0.000 0.454 69 D N 1.976 122.342 120.400 -0.058 0.000 2.329 69 D HA 0.137 4.777 4.640 0.000 0.000 0.246 69 D C -0.042 176.283 176.300 0.042 0.000 1.111 69 D CA 0.250 54.249 54.000 -0.002 0.000 0.941 69 D CB 0.727 41.593 40.800 0.110 0.000 1.169 69 D HN 0.694 nan 8.370 nan 0.000 0.441 70 N N 0.283 119.027 118.700 0.074 0.000 2.878 70 N HA -0.189 4.551 4.740 0.000 0.000 0.247 70 N C 0.918 176.514 175.510 0.144 0.000 1.021 70 N CA 0.558 53.687 53.050 0.132 0.000 0.873 70 N CB -0.875 37.683 38.487 0.118 0.000 1.128 70 N HN 0.470 nan 8.380 nan 0.000 0.571 71 R N -0.646 119.850 120.500 -0.006 0.000 2.073 71 R HA 0.021 4.361 4.340 0.000 0.000 0.229 71 R C 0.093 176.313 176.300 -0.134 0.000 1.120 71 R CA 0.891 56.898 56.100 -0.155 0.000 0.967 71 R CB -0.068 30.053 30.300 -0.299 0.000 0.862 71 R HN 0.184 nan 8.270 nan 0.000 0.436 72 Y N -0.122 120.217 120.300 0.066 0.000 2.442 72 Y HA -0.063 4.487 4.550 0.000 0.000 0.330 72 Y C 0.379 176.457 175.900 0.297 0.000 1.129 72 Y CA -0.343 57.818 58.100 0.102 0.000 1.365 72 Y CB 0.224 38.720 38.460 0.061 0.000 1.233 72 Y HN -0.005 nan 8.280 nan 0.000 0.529 73 W N 0.541 121.889 121.300 0.079 0.000 2.848 73 W HA 0.494 5.154 4.660 0.000 0.000 0.396 73 W C -0.330 176.103 176.519 -0.144 0.000 1.553 73 W CA -1.275 56.030 57.345 -0.068 0.000 1.488 73 W CB 0.250 29.659 29.460 -0.085 0.000 1.732 73 W HN 0.129 nan 8.180 nan 0.000 0.681 74 T N 2.273 116.720 114.554 -0.178 0.000 2.795 74 T HA 0.341 4.691 4.350 0.000 0.000 0.282 74 T C -0.053 174.470 174.700 -0.296 0.000 0.980 74 T CA -0.602 61.254 62.100 -0.407 0.000 1.012 74 T CB 0.665 69.002 68.868 -0.885 0.000 0.936 74 T HN 0.204 nan 8.240 nan 0.000 0.457 75 M N 4.155 123.738 119.600 -0.028 0.000 2.219 75 M HA 0.182 4.662 4.480 0.000 0.000 0.353 75 M C -0.393 176.129 176.300 0.370 0.000 1.304 75 M CA -0.431 54.968 55.300 0.165 0.000 1.115 75 M CB 0.523 33.194 32.600 0.119 0.000 1.664 75 M HN 0.690 nan 8.290 nan 0.000 0.459 76 W N 8.707 130.204 121.300 0.328 0.000 2.437 76 W HA 0.170 4.830 4.660 0.000 0.000 0.312 76 W C -0.071 176.558 176.519 0.184 0.000 1.242 76 W CA -0.149 57.397 57.345 0.336 0.000 1.340 76 W CB 0.426 30.045 29.460 0.265 0.000 1.327 76 W HN 0.899 nan 8.180 nan 0.000 0.476 77 K N 1.887 122.090 120.400 -0.327 0.000 1.751 77 K HA -0.305 4.016 4.320 0.000 0.000 0.134 77 K C -0.347 176.214 176.600 -0.065 0.000 1.167 77 K CA 1.462 57.569 56.287 -0.301 0.000 0.330 77 K CB -1.370 30.868 32.500 -0.436 0.000 0.663 77 K HN 0.530 nan 8.250 nan 0.000 0.817 78 L N 1.094 122.298 121.223 -0.032 0.000 2.350 78 L HA 0.487 4.827 4.340 0.000 0.000 0.260 78 L C -2.418 174.416 176.870 -0.060 0.000 1.015 78 L CA -2.318 52.525 54.840 0.004 0.000 0.821 78 L CB 1.851 43.943 42.059 0.056 0.000 1.370 78 L HN 0.338 nan 8.230 nan 0.000 0.416 79 P HA 0.096 nan 4.420 nan 0.000 0.267 79 P C -0.674 176.268 177.300 -0.596 0.000 1.200 79 P CA 0.181 63.045 63.100 -0.394 0.000 0.772 79 P CB 0.342 31.636 31.700 -0.676 0.000 0.855 80 M N 2.332 121.738 119.600 -0.324 0.000 3.561 80 M HA 0.221 4.701 4.480 0.000 0.000 0.230 80 M C -0.509 175.726 176.300 -0.108 0.000 1.387 80 M CA -0.247 54.964 55.300 -0.148 0.000 1.570 80 M CB -0.811 31.781 32.600 -0.014 0.000 1.057 80 M HN 0.167 nan 8.290 nan 0.000 0.607 81 F N 0.965 120.969 119.950 0.091 0.000 2.578 81 F HA 0.286 4.813 4.527 0.000 0.000 0.376 81 F C 1.604 177.442 175.800 0.063 0.000 1.085 81 F CA 1.000 59.047 58.000 0.078 0.000 1.260 81 F CB -0.022 39.012 39.000 0.056 0.000 1.095 81 F HN 0.783 nan 8.300 nan 0.000 0.573 82 G N 0.992 109.934 108.800 0.238 0.000 2.179 82 G HA2 -0.331 3.629 3.960 0.000 0.000 0.260 82 G HA3 -0.331 3.629 3.960 0.000 0.000 0.260 82 G C 0.258 175.218 174.900 0.100 0.000 0.977 82 G CA -0.215 44.971 45.100 0.144 0.000 0.641 82 G HN 0.929 nan 8.290 nan 0.000 0.533 83 C N 1.219 120.576 119.300 0.095 0.000 2.651 83 C HA 0.641 5.101 4.460 0.000 0.000 0.410 83 C C 1.640 176.663 174.990 0.055 0.000 1.372 83 C CA 0.264 59.323 59.018 0.068 0.000 1.707 83 C CB -0.437 27.339 27.740 0.060 0.000 2.501 83 C HN 0.500 nan 8.230 nan 0.000 0.598 84 R N 2.184 122.710 120.500 0.042 0.000 2.600 84 R HA 0.209 4.549 4.340 0.000 0.000 0.392 84 R C -0.846 175.469 176.300 0.025 0.000 1.032 84 R CA -0.165 55.950 56.100 0.026 0.000 1.139 84 R CB 0.228 30.540 30.300 0.020 0.000 1.400 84 R HN 0.689 nan 8.270 nan 0.000 0.566 85 D N 0.449 120.869 120.400 0.034 0.000 2.462 85 D HA 0.223 4.864 4.640 0.000 0.000 0.245 85 D C -1.986 174.337 176.300 0.039 0.000 1.122 85 D CA -2.464 51.556 54.000 0.033 0.000 0.864 85 D CB 2.051 42.871 40.800 0.034 0.000 1.098 85 D HN -0.209 nan 8.370 nan 0.000 0.541 86 P HA -0.107 nan 4.420 nan 0.000 0.218 86 P C 1.658 178.985 177.300 0.046 0.000 1.149 86 P CA 0.892 64.020 63.100 0.048 0.000 0.817 86 P CB 0.158 31.886 31.700 0.047 0.000 0.785 87 M N -0.920 118.703 119.600 0.038 0.000 2.213 87 M HA -0.142 4.338 4.480 0.000 0.000 0.263 87 M C 2.081 178.405 176.300 0.040 0.000 1.062 87 M CA 1.599 56.920 55.300 0.035 0.000 1.105 87 M CB -1.671 30.947 32.600 0.029 0.000 1.385 87 M HN 0.121 nan 8.290 nan 0.000 0.417 88 Q N -0.281 119.546 119.800 0.044 0.000 2.084 88 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 88 Q C 2.213 178.249 176.000 0.060 0.000 0.978 88 Q CA 1.453 57.287 55.803 0.052 0.000 0.844 88 Q CB -0.055 28.715 28.738 0.054 0.000 0.898 88 Q HN 0.365 nan 8.270 nan 0.000 0.426 89 V N 1.094 121.042 119.914 0.057 0.000 2.295 89 V HA -0.269 3.851 4.120 0.000 0.000 0.246 89 V C 2.227 178.348 176.094 0.045 0.000 1.049 89 V CA 1.506 63.840 62.300 0.057 0.000 1.024 89 V CB -0.560 31.298 31.823 0.058 0.000 0.648 89 V HN 0.353 nan 8.190 nan 0.000 0.447 90 L N -0.591 120.657 121.223 0.042 0.000 2.083 90 L HA -0.163 4.177 4.340 0.000 0.000 0.209 90 L C 2.803 179.683 176.870 0.017 0.000 1.083 90 L CA 1.572 56.430 54.840 0.030 0.000 0.752 90 L CB -0.589 41.490 42.059 0.033 0.000 0.899 90 L HN 0.241 nan 8.230 nan 0.000 0.433 91 R N -0.386 120.132 120.500 0.029 0.000 2.115 91 R HA -0.118 4.222 4.340 0.000 0.000 0.230 91 R C 2.159 178.482 176.300 0.038 0.000 1.111 91 R CA 0.809 56.927 56.100 0.031 0.000 0.976 91 R CB -0.095 30.231 30.300 0.043 0.000 0.870 91 R HN 0.323 nan 8.270 nan 0.000 0.445 92 E N 0.770 121.007 120.200 0.061 0.000 2.107 92 E HA -0.107 4.243 4.350 0.000 0.000 0.191 92 E C 2.024 178.573 176.600 -0.085 0.000 0.982 92 E CA 0.813 57.269 56.400 0.094 0.000 0.809 92 E CB -0.077 29.738 29.700 0.192 0.000 0.756 92 E HN 0.365 nan 8.360 nan 0.000 0.459 93 I N 0.526 121.047 120.570 -0.082 0.000 2.163 93 I HA -0.267 3.903 4.170 0.000 0.000 0.243 93 I C 2.382 178.391 176.117 -0.180 0.000 1.085 93 I CA 0.846 62.060 61.300 -0.144 0.000 1.347 93 I CB -0.388 37.570 38.000 -0.070 0.000 1.044 93 I HN -0.062 nan 8.210 nan 0.000 0.408 94 V N 1.101 120.948 119.914 -0.111 0.000 2.287 94 V HA -0.323 3.797 4.120 0.000 0.000 0.248 94 V C 2.746 178.751 176.094 -0.147 0.000 1.053 94 V CA 2.107 64.345 62.300 -0.103 0.000 1.027 94 V CB -1.135 30.659 31.823 -0.050 0.000 0.646 94 V HN 0.514 nan 8.190 nan 0.000 0.447 95 A N -1.001 121.744 122.820 -0.125 0.000 1.877 95 A HA -0.302 4.018 4.320 0.000 0.000 0.216 95 A C 2.443 179.766 177.584 -0.435 0.000 1.186 95 A CA 2.221 54.198 52.037 -0.100 0.000 0.620 95 A CB -1.244 17.848 19.000 0.153 0.000 0.822 95 A HN 0.621 nan 8.150 nan 0.000 0.443 96 C N -0.109 118.632 119.300 -0.931 0.000 2.432 96 C HA -0.110 4.350 4.460 0.000 0.000 0.277 96 C C 3.234 177.788 174.990 -0.727 0.000 1.249 96 C CA 2.359 60.411 59.018 -1.611 0.000 1.725 96 C CB -1.467 25.288 27.740 -1.642 0.000 2.028 96 C HN 0.750 nan 8.230 nan 0.000 0.477 97 T N -1.089 113.198 114.554 -0.444 0.000 2.833 97 T HA -0.212 4.138 4.350 0.000 0.000 0.269 97 T C 1.903 176.478 174.700 -0.209 0.000 1.054 97 T CA 1.830 63.776 62.100 -0.257 0.000 1.135 97 T CB -0.539 68.219 68.868 -0.183 0.000 0.869 97 T HN 0.738 nan 8.240 nan 0.000 0.466 98 K N 1.363 121.632 120.400 -0.218 0.000 2.057 98 K HA 0.126 4.446 4.320 0.000 0.000 0.206 98 K C 2.573 179.050 176.600 -0.206 0.000 1.050 98 K CA 1.046 57.232 56.287 -0.167 0.000 0.935 98 K CB -0.501 31.925 32.500 -0.123 0.000 0.715 98 K HN 0.411 nan 8.250 nan 0.000 0.439 99 A N 0.135 122.785 122.820 -0.282 0.000 1.968 99 A HA 0.020 4.340 4.320 0.000 0.000 0.217 99 A C 0.510 177.652 177.584 -0.737 0.000 1.169 99 A CA 0.741 52.520 52.037 -0.431 0.000 0.638 99 A CB -0.029 18.792 19.000 -0.298 0.000 0.812 99 A HN 0.281 nan 8.150 nan 0.000 0.446 100 F N -0.426 119.371 119.950 -0.254 0.000 2.531 100 F HA 0.307 4.834 4.527 0.000 0.000 0.333 100 F C -1.756 173.932 175.800 -0.187 0.000 1.292 100 F CA -1.724 56.143 58.000 -0.221 0.000 1.184 100 F CB 1.584 40.376 39.000 -0.348 0.000 1.426 100 F HN 0.074 nan 8.300 nan 0.000 0.559 101 P HA -0.096 nan 4.420 nan 0.000 0.223 101 P C 0.330 177.596 177.300 -0.057 0.000 1.151 101 P CA 1.284 64.344 63.100 -0.066 0.000 0.787 101 P CB 0.413 32.068 31.700 -0.074 0.000 0.788 102 D N -0.630 119.759 120.400 -0.018 0.000 2.368 102 D HA 0.245 4.885 4.640 0.000 0.000 0.218 102 D C 0.751 177.015 176.300 -0.060 0.000 1.112 102 D CA 0.014 53.991 54.000 -0.039 0.000 0.834 102 D CB 0.509 41.308 40.800 -0.001 0.000 0.953 102 D HN 0.130 nan 8.370 nan 0.000 0.505 103 A N 0.125 122.920 122.820 -0.041 0.000 2.294 103 A HA 0.501 4.821 4.320 0.000 0.000 0.330 103 A C -0.768 176.711 177.584 -0.175 0.000 1.133 103 A CA -0.531 51.476 52.037 -0.050 0.000 0.836 103 A CB 0.688 19.723 19.000 0.058 0.000 1.190 103 A HN -0.015 nan 8.150 nan 0.000 0.492 104 Y N 0.307 120.486 120.300 -0.201 0.000 2.359 104 Y HA 0.394 4.944 4.550 0.000 0.000 0.330 104 Y C 0.285 176.132 175.900 -0.088 0.000 1.143 104 Y CA 0.551 58.514 58.100 -0.228 0.000 1.318 104 Y CB 1.003 39.236 38.460 -0.378 0.000 1.234 104 Y HN 0.312 nan 8.280 nan 0.000 0.522 105 V N 4.918 124.926 119.914 0.157 0.000 2.588 105 V HA 0.566 4.686 4.120 0.000 0.000 0.304 105 V C -0.638 175.568 176.094 0.188 0.000 1.042 105 V CA -1.178 61.244 62.300 0.204 0.000 0.877 105 V CB 1.839 33.675 31.823 0.022 0.000 0.996 105 V HN 0.770 nan 8.190 nan 0.000 0.425 106 R N 3.803 124.432 120.500 0.215 0.000 2.670 106 R HA 0.824 5.164 4.340 0.000 0.000 0.289 106 R C -1.532 174.677 176.300 -0.152 0.000 0.965 106 R CA -0.877 55.200 56.100 -0.038 0.000 0.899 106 R CB 2.167 32.369 30.300 -0.163 0.000 1.173 106 R HN 0.536 nan 8.270 nan 0.000 0.456 107 L N 3.810 124.805 121.223 -0.380 0.000 2.276 107 L HA 0.438 4.778 4.340 0.000 0.000 0.286 107 L C -0.497 176.084 176.870 -0.482 0.000 1.061 107 L CA -0.328 54.250 54.840 -0.437 0.000 0.807 107 L CB 1.604 43.300 42.059 -0.605 0.000 1.177 107 L HN 0.659 nan 8.230 nan 0.000 0.429 108 V N 2.430 122.134 119.914 -0.351 0.000 3.074 108 V HA 1.063 5.183 4.120 0.000 0.000 0.314 108 V C -0.536 175.295 176.094 -0.438 0.000 1.117 108 V CA -0.237 61.808 62.300 -0.425 0.000 1.014 108 V CB 1.460 32.977 31.823 -0.509 0.000 1.057 108 V HN 1.117 nan 8.190 nan 0.000 0.438 109 A N 1.626 124.135 122.820 -0.519 0.000 2.449 109 A HA 0.922 5.243 4.320 0.000 0.000 0.302 109 A C -1.452 175.771 177.584 -0.601 0.000 1.048 109 A CA -0.460 51.329 52.037 -0.413 0.000 0.708 109 A CB 1.470 20.430 19.000 -0.066 0.000 1.274 109 A HN 0.832 nan 8.150 nan 0.000 0.410 110 F N 0.924 120.841 119.950 -0.055 0.000 2.480 110 F HA 0.498 5.025 4.527 0.000 0.000 0.329 110 F C 0.186 175.945 175.800 -0.067 0.000 1.091 110 F CA -0.564 57.389 58.000 -0.079 0.000 0.972 110 F CB 1.904 40.904 39.000 -0.000 0.000 1.150 110 F HN 0.535 nan 8.300 nan 0.000 0.467 111 D N 2.026 122.460 120.400 0.057 0.000 2.349 111 D HA 0.090 4.730 4.640 0.000 0.000 0.232 111 D C 0.505 176.893 176.300 0.146 0.000 1.071 111 D CA -0.319 53.731 54.000 0.083 0.000 0.832 111 D CB 0.790 41.528 40.800 -0.103 0.000 1.086 111 D HN 0.610 nan 8.370 nan 0.000 0.504 112 N N 3.368 122.179 118.700 0.184 0.000 2.467 112 N HA -0.130 4.610 4.740 0.000 0.000 0.184 112 N C 0.747 176.311 175.510 0.090 0.000 1.106 112 N CA 0.562 53.689 53.050 0.129 0.000 0.892 112 N CB 0.255 38.825 38.487 0.138 0.000 0.969 112 N HN 0.372 nan 8.380 nan 0.000 0.454 113 Q N 1.133 120.994 119.800 0.103 0.000 2.089 113 Q HA 0.104 4.444 4.340 0.000 0.000 0.195 113 Q C 1.483 177.518 176.000 0.059 0.000 0.963 113 Q CA 1.054 56.904 55.803 0.078 0.000 0.834 113 Q CB -0.093 28.701 28.738 0.093 0.000 0.906 113 Q HN 0.491 nan 8.270 nan 0.000 0.452 114 K N 0.796 121.232 120.400 0.059 0.000 2.366 114 K HA -0.026 4.294 4.320 0.000 0.000 0.198 114 K C 0.263 176.880 176.600 0.029 0.000 1.044 114 K CA -0.024 56.284 56.287 0.035 0.000 0.973 114 K CB 0.149 32.661 32.500 0.020 0.000 0.767 114 K HN 0.176 nan 8.250 nan 0.000 0.475 115 Q N 0.953 120.777 119.800 0.040 0.000 2.448 115 Q HA -0.197 4.143 4.340 0.000 0.000 0.356 115 Q C -1.624 174.399 176.000 0.039 0.000 1.430 115 Q CA 0.108 55.933 55.803 0.037 0.000 1.011 115 Q CB -0.895 27.853 28.738 0.017 0.000 1.203 115 Q HN 0.126 nan 8.270 nan 0.000 0.351 116 V N 1.244 121.195 119.914 0.061 0.000 3.147 116 V HA 0.309 4.429 4.120 0.000 0.000 0.299 116 V C -0.985 175.174 176.094 0.109 0.000 1.302 116 V CA -0.537 61.802 62.300 0.064 0.000 1.015 116 V CB 2.183 34.004 31.823 -0.003 0.000 1.086 116 V HN 0.511 nan 8.190 nan 0.000 0.437 117 Q N 2.848 122.727 119.800 0.132 0.000 2.311 117 Q HA 0.257 4.597 4.340 0.000 0.000 0.272 117 Q C 0.120 175.984 176.000 -0.225 0.000 1.012 117 Q CA 0.590 56.352 55.803 -0.069 0.000 0.891 117 Q CB 0.982 29.642 28.738 -0.129 0.000 1.201 117 Q HN 0.778 nan 8.270 nan 0.000 0.391 118 I N 4.028 124.362 120.570 -0.394 0.000 4.288 118 I HA 0.182 4.352 4.170 0.000 0.000 0.331 118 I C -0.301 175.558 176.117 -0.429 0.000 1.322 118 I CA -0.014 60.976 61.300 -0.516 0.000 1.149 118 I CB 0.692 38.096 38.000 -0.993 0.000 1.112 118 I HN 0.792 nan 8.210 nan 0.000 0.403 119 M N -0.731 118.668 119.600 -0.335 0.000 2.622 119 M HA 0.765 5.245 4.480 0.000 0.000 0.276 119 M C -1.180 175.010 176.300 -0.184 0.000 1.265 119 M CA -0.407 54.802 55.300 -0.152 0.000 0.850 119 M CB 2.207 34.842 32.600 0.057 0.000 1.720 119 M HN -0.154 nan 8.290 nan 0.000 0.465 120 G N 2.140 110.884 108.800 -0.095 0.000 2.658 120 G HA2 0.603 4.563 3.960 0.000 0.000 0.301 120 G HA3 0.603 4.563 3.960 0.000 0.000 0.301 120 G C -1.960 172.935 174.900 -0.008 0.000 1.481 120 G CA -0.607 44.386 45.100 -0.180 0.000 0.931 120 G HN 1.460 nan 8.290 nan 0.000 0.573 121 F N 0.250 120.159 119.950 -0.068 0.000 2.719 121 F HA 0.767 5.295 4.527 0.000 0.000 0.309 121 F C -1.342 174.462 175.800 0.006 0.000 1.138 121 F CA -1.635 56.364 58.000 -0.000 0.000 0.943 121 F CB 1.313 40.405 39.000 0.154 0.000 1.304 121 F HN 0.541 nan 8.300 nan 0.000 0.445 122 L N 2.672 124.010 121.223 0.192 0.000 2.416 122 L HA 0.500 4.840 4.340 0.000 0.000 0.272 122 L C 0.644 177.592 176.870 0.131 0.000 1.161 122 L CA 0.165 55.023 54.840 0.030 0.000 0.845 122 L CB 1.596 43.569 42.059 -0.144 0.000 1.119 122 L HN 0.812 nan 8.230 nan 0.000 0.464 123 V N 0.897 120.827 119.914 0.027 0.000 3.604 123 V HA 0.363 4.483 4.120 0.000 0.000 0.277 123 V C 0.140 176.220 176.094 -0.024 0.000 1.399 123 V CA 0.083 62.412 62.300 0.049 0.000 1.034 123 V CB -0.263 31.572 31.823 0.021 0.000 0.824 123 V HN 0.845 nan 8.190 nan 0.000 0.439 124 Q N 1.644 121.401 119.800 -0.071 0.000 2.340 124 Q HA 0.569 4.909 4.340 0.000 0.000 0.276 124 Q C -1.147 174.712 176.000 -0.236 0.000 1.048 124 Q CA -0.789 54.934 55.803 -0.134 0.000 0.832 124 Q CB 2.726 31.387 28.738 -0.127 0.000 1.373 124 Q HN 0.690 nan 8.270 nan 0.000 0.409 125 R N 2.373 122.669 120.500 -0.340 0.000 2.740 125 R HA 0.703 5.043 4.340 0.000 0.000 0.282 125 R C -2.658 173.331 176.300 -0.519 0.000 0.969 125 R CA -1.791 53.925 56.100 -0.641 0.000 0.918 125 R CB 1.568 31.504 30.300 -0.608 0.000 1.175 125 R HN 0.342 nan 8.270 nan 0.000 0.464 126 P HA 0.010 nan 4.420 nan 0.000 0.267 126 P C -0.422 176.772 177.300 -0.176 0.000 1.200 126 P CA -0.173 62.734 63.100 -0.322 0.000 0.772 126 P CB 0.760 32.286 31.700 -0.290 0.000 0.855 127 K N 0.591 120.937 120.400 -0.090 0.000 2.283 127 K HA -0.070 4.250 4.320 0.000 0.000 0.202 127 K C 1.641 178.257 176.600 0.027 0.000 1.048 127 K CA 1.820 58.095 56.287 -0.020 0.000 0.948 127 K CB -0.521 31.969 32.500 -0.018 0.000 0.742 127 K HN 0.631 nan 8.250 nan 0.000 0.458 128 T N -1.307 113.254 114.554 0.013 0.000 3.113 128 T HA 0.164 4.514 4.350 0.000 0.000 0.256 128 T C 0.809 175.567 174.700 0.098 0.000 1.131 128 T CA -0.067 62.060 62.100 0.046 0.000 1.074 128 T CB -0.034 68.854 68.868 0.032 0.000 0.944 128 T HN 0.080 nan 8.240 nan 0.000 0.516 129 A N 1.745 124.641 122.820 0.127 0.000 2.524 129 A HA 0.438 4.758 4.320 0.000 0.000 0.250 129 A C 0.967 178.772 177.584 0.369 0.000 1.078 129 A CA -0.347 51.850 52.037 0.268 0.000 0.761 129 A CB 0.062 19.209 19.000 0.245 0.000 1.012 129 A HN 0.371 nan 8.150 nan 0.000 0.500 130 R N 1.717 122.381 120.500 0.272 0.000 2.615 130 R HA 0.068 4.408 4.340 0.000 0.000 0.448 130 R C -0.812 175.540 176.300 0.086 0.000 1.009 130 R CA 0.148 56.312 56.100 0.106 0.000 1.111 130 R CB 0.649 30.970 30.300 0.034 0.000 1.461 130 R HN 0.908 nan 8.270 nan 0.000 0.587 131 D N -0.102 120.456 120.400 0.262 0.000 2.501 131 D HA 0.046 4.686 4.640 0.000 0.000 0.226 131 D C 0.254 176.714 176.300 0.267 0.000 1.198 131 D CA -0.335 53.782 54.000 0.196 0.000 0.830 131 D CB -0.386 40.532 40.800 0.197 0.000 1.014 131 D HN 0.149 nan 8.370 nan 0.000 0.496 132 F N -1.416 118.577 119.950 0.071 0.000 2.626 132 F HA 0.705 5.232 4.527 0.000 0.000 0.311 132 F C -1.019 174.781 175.800 0.001 0.000 1.088 132 F CA -1.141 56.894 58.000 0.058 0.000 0.949 132 F CB 1.345 40.429 39.000 0.139 0.000 1.322 132 F HN -0.360 nan 8.300 nan 0.000 0.461 133 Q N 2.418 122.154 119.800 -0.107 0.000 2.306 133 Q HA 0.478 4.818 4.340 0.000 0.000 0.265 133 Q C -2.641 173.308 176.000 -0.085 0.000 1.022 133 Q CA -2.088 53.576 55.803 -0.232 0.000 0.853 133 Q CB 2.005 30.618 28.738 -0.209 0.000 1.327 133 Q HN 0.476 nan 8.270 nan 0.000 0.449 134 P HA 0.041 nan 4.420 nan 0.000 0.269 134 P C 0.070 177.353 177.300 -0.029 0.000 1.215 134 P CA 0.143 63.237 63.100 -0.010 0.000 0.780 134 P CB 0.668 32.343 31.700 -0.042 0.000 0.898 135 A N 3.669 126.497 122.820 0.013 0.000 1.940 135 A HA -0.274 4.046 4.320 0.000 0.000 0.221 135 A C 1.745 179.312 177.584 -0.029 0.000 1.190 135 A CA 2.370 54.410 52.037 0.005 0.000 0.647 135 A CB -1.453 17.573 19.000 0.042 0.000 0.821 135 A HN 0.758 nan 8.150 nan 0.000 0.457 136 N N -0.873 117.810 118.700 -0.027 0.000 2.521 136 N HA -0.059 4.681 4.740 0.000 0.000 0.188 136 N C 0.778 176.247 175.510 -0.069 0.000 1.146 136 N CA 1.062 54.093 53.050 -0.032 0.000 0.893 136 N CB -0.158 38.318 38.487 -0.019 0.000 0.975 136 N HN 0.551 nan 8.380 nan 0.000 0.451 137 K N -0.065 120.269 120.400 -0.110 0.000 2.413 137 K HA 0.264 4.584 4.320 0.000 0.000 0.204 137 K C 1.052 177.507 176.600 -0.241 0.000 1.041 137 K CA -0.267 55.932 56.287 -0.147 0.000 1.082 137 K CB 0.708 33.126 32.500 -0.137 0.000 0.871 137 K HN 0.119 nan 8.250 nan 0.000 0.535 138 R N 0.953 121.258 120.500 -0.326 0.000 2.148 138 R HA -0.036 4.304 4.340 0.000 0.000 0.227 138 R C 1.020 176.851 176.300 -0.781 0.000 1.103 138 R CA 0.916 56.618 56.100 -0.664 0.000 0.983 138 R CB 0.101 29.889 30.300 -0.854 0.000 0.874 138 R HN 0.052 nan 8.270 nan 0.000 0.451 139 S N -0.581 114.892 115.700 -0.377 0.000 2.568 139 S HA 0.608 5.078 4.470 0.000 0.000 0.293 139 S C -0.238 174.313 174.600 -0.082 0.000 1.089 139 S CA -0.915 57.187 58.200 -0.163 0.000 0.945 139 S CB 2.232 65.474 63.200 0.069 0.000 1.077 139 S HN -0.003 nan 8.310 nan 0.000 0.485 140 V N 0.000 119.891 119.914 -0.038 0.000 2.409 140 V HA 0.000 4.120 4.120 0.000 0.000 0.244 140 V CA 0.000 62.283 62.300 -0.029 0.000 1.235 140 V CB 0.000 31.797 31.823 -0.044 0.000 1.184 140 V HN 0.000 nan 8.190 nan 0.000 0.556