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 2vdi_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 0.000 176.367 176.300 0.112 0.000 1.140 2 M CA 0.000 55.347 55.300 0.078 0.000 0.988 2 M CB 0.000 32.651 32.600 0.085 0.000 1.302 3 V N 1.803 121.777 119.914 0.100 0.000 2.398 3 V HA 0.328 4.448 4.120 0.000 0.000 0.286 3 V C -0.649 175.544 176.094 0.165 0.000 1.026 3 V CA -0.368 62.007 62.300 0.124 0.000 0.868 3 V CB 1.666 33.531 31.823 0.071 0.000 0.982 3 V HN 0.829 nan 8.190 nan 0.000 0.443 4 W N 4.282 125.594 121.300 0.019 0.000 2.368 4 W HA 0.146 4.806 4.660 0.000 0.000 0.316 4 W C 0.505 177.033 176.519 0.015 0.000 1.375 4 W CA 0.062 57.422 57.345 0.024 0.000 1.261 4 W CB 1.180 30.664 29.460 0.040 0.000 1.298 4 W HN 0.579 nan 8.180 nan 0.000 0.539 5 T N 8.024 122.391 114.554 -0.312 0.000 2.870 5 T HA 0.092 4.442 4.350 0.000 0.000 0.300 5 T C -1.025 173.607 174.700 -0.113 0.000 0.989 5 T CA -1.118 60.867 62.100 -0.192 0.000 1.139 5 T CB 1.229 69.958 68.868 -0.231 0.000 0.920 5 T HN 0.382 nan 8.240 nan 0.000 0.537 6 P HA 0.160 nan 4.420 nan 0.000 0.245 6 P C -0.134 177.154 177.300 -0.020 0.000 1.203 6 P CA 0.075 63.186 63.100 0.018 0.000 0.792 6 P CB 0.276 31.999 31.700 0.037 0.000 0.997 7 V N 1.677 121.561 119.914 -0.050 0.000 2.383 7 V HA 0.190 4.310 4.120 0.000 0.000 0.275 7 V C 0.336 176.387 176.094 -0.071 0.000 1.036 7 V CA -0.515 61.754 62.300 -0.052 0.000 0.889 7 V CB -0.606 31.187 31.823 -0.050 0.000 0.985 7 V HN 0.187 nan 8.190 nan 0.000 0.459 8 N N 3.946 122.614 118.700 -0.053 0.000 2.705 8 N HA -0.233 4.507 4.740 0.000 0.000 0.255 8 N C 0.289 175.770 175.510 -0.049 0.000 1.008 8 N CA 0.840 53.863 53.050 -0.045 0.000 0.742 8 N CB -0.811 37.639 38.487 -0.060 0.000 0.906 8 N HN 0.874 nan 8.380 nan 0.000 0.541 9 N N 0.103 118.779 118.700 -0.039 0.000 2.571 9 N HA 0.028 4.768 4.740 0.000 0.000 0.298 9 N C -0.832 174.692 175.510 0.023 0.000 1.671 9 N CA -0.426 52.598 53.050 -0.043 0.000 0.900 9 N CB 0.329 38.730 38.487 -0.143 0.000 1.365 9 N HN 0.099 nan 8.380 nan 0.000 0.493 10 K N 0.964 121.395 120.400 0.052 0.000 2.382 10 K HA 0.150 4.470 4.320 0.000 0.000 0.275 10 K C 0.360 177.060 176.600 0.167 0.000 1.009 10 K CA 0.194 56.497 56.287 0.026 0.000 0.970 10 K CB 0.981 33.409 32.500 -0.120 0.000 0.934 10 K HN 0.247 nan 8.250 nan 0.000 0.479 11 M N 1.110 120.798 119.600 0.148 0.000 2.872 11 M HA 0.384 4.864 4.480 0.000 0.000 0.290 11 M C -0.085 176.378 176.300 0.271 0.000 1.180 11 M CA -0.575 54.848 55.300 0.205 0.000 0.839 11 M CB 0.373 33.072 32.600 0.166 0.000 1.667 11 M HN 0.480 nan 8.290 nan 0.000 0.512 12 F N 0.605 120.658 119.950 0.172 0.000 2.556 12 F HA 0.210 4.737 4.527 0.000 0.000 0.384 12 F C 0.287 176.132 175.800 0.074 0.000 1.493 12 F CA -0.024 58.051 58.000 0.126 0.000 1.119 12 F CB 0.439 39.509 39.000 0.116 0.000 1.280 12 F HN 0.528 nan 8.300 nan 0.000 0.525 13 E N -0.945 119.334 120.200 0.131 0.000 3.365 13 E HA -0.255 4.095 4.350 0.000 0.000 0.286 13 E C 0.038 176.696 176.600 0.097 0.000 1.466 13 E CA 1.242 57.681 56.400 0.064 0.000 1.995 13 E CB -1.083 28.589 29.700 -0.046 0.000 1.981 13 E HN 0.193 nan 8.360 nan 0.000 0.495 14 T N 1.045 115.577 114.554 -0.036 0.000 2.866 14 T HA 0.194 4.544 4.350 0.000 0.000 0.293 14 T C 0.941 175.587 174.700 -0.090 0.000 1.005 14 T CA 1.299 63.274 62.100 -0.209 0.000 1.162 14 T CB -0.583 68.005 68.868 -0.466 0.000 0.968 14 T HN 0.445 nan 8.240 nan 0.000 0.530 15 F N 0.121 120.144 119.950 0.122 0.000 2.544 15 F HA -0.312 4.215 4.527 0.000 0.000 0.389 15 F C 1.982 177.866 175.800 0.141 0.000 0.588 15 F CA 0.417 58.466 58.000 0.083 0.000 1.461 15 F CB -2.080 36.898 39.000 -0.038 0.000 1.995 15 F HN 0.669 nan 8.300 nan 0.000 0.282 16 S N -1.011 114.910 115.700 0.367 0.000 2.522 16 S HA -0.051 4.419 4.470 0.000 0.000 0.227 16 S C 0.929 175.665 174.600 0.226 0.000 0.986 16 S CA 0.847 59.221 58.200 0.290 0.000 0.929 16 S CB -0.350 63.026 63.200 0.294 0.000 0.769 16 S HN 0.511 nan 8.310 nan 0.000 0.529 17 Y N 1.458 121.876 120.300 0.197 0.000 2.466 17 Y HA 0.478 5.028 4.550 0.000 0.000 0.272 17 Y C 0.929 176.927 175.900 0.164 0.000 1.169 17 Y CA -0.484 57.734 58.100 0.196 0.000 1.285 17 Y CB -0.076 38.482 38.460 0.164 0.000 1.078 17 Y HN 0.223 nan 8.280 nan 0.000 0.523 18 L N 0.339 121.717 121.223 0.257 0.000 2.448 18 L HA 0.364 4.704 4.340 0.000 0.000 0.258 18 L C -1.971 174.959 176.870 0.100 0.000 1.104 18 L CA -2.248 52.681 54.840 0.149 0.000 0.800 18 L CB 0.289 42.399 42.059 0.084 0.000 1.241 18 L HN -0.142 nan 8.230 nan 0.000 0.472 19 P HA 0.140 nan 4.420 nan 0.000 0.269 19 P C -2.488 174.825 177.300 0.022 0.000 1.215 19 P CA -0.879 62.244 63.100 0.038 0.000 0.780 19 P CB -0.386 31.323 31.700 0.015 0.000 0.898 20 P HA 0.006 nan 4.420 nan 0.000 0.264 20 P C -0.356 176.934 177.300 -0.015 0.000 1.183 20 P CA 0.427 63.539 63.100 0.020 0.000 0.763 20 P CB 0.178 31.894 31.700 0.027 0.000 0.807 21 L N 2.428 123.631 121.223 -0.033 0.000 2.455 21 L HA 0.134 4.474 4.340 0.000 0.000 0.272 21 L C 1.474 178.317 176.870 -0.044 0.000 1.174 21 L CA -0.219 54.571 54.840 -0.083 0.000 0.869 21 L CB -0.162 41.809 42.059 -0.146 0.000 1.130 21 L HN 0.458 nan 8.230 nan 0.000 0.474 22 T N -2.068 112.453 114.554 -0.055 0.000 2.828 22 T HA 0.061 4.411 4.350 0.000 0.000 0.290 22 T C 0.846 175.532 174.700 -0.022 0.000 1.019 22 T CA -0.799 61.281 62.100 -0.033 0.000 1.031 22 T CB 1.046 69.893 68.868 -0.036 0.000 1.001 22 T HN 0.521 nan 8.240 nan 0.000 0.531 23 D N 0.157 120.552 120.400 -0.008 0.000 2.158 23 D HA -0.133 4.507 4.640 0.000 0.000 0.197 23 D C 1.805 178.105 176.300 0.000 0.000 0.995 23 D CA 1.524 55.526 54.000 0.004 0.000 0.846 23 D CB -0.211 40.591 40.800 0.003 0.000 0.941 23 D HN 0.886 nan 8.370 nan 0.000 0.456 24 E N 0.123 120.315 120.200 -0.014 0.000 2.150 24 E HA -0.168 4.182 4.350 0.000 0.000 0.193 24 E C 1.860 178.439 176.600 -0.035 0.000 0.985 24 E CA 0.770 57.159 56.400 -0.019 0.000 0.814 24 E CB 0.163 29.849 29.700 -0.025 0.000 0.752 24 E HN 0.345 nan 8.360 nan 0.000 0.466 25 Q N -0.212 119.550 119.800 -0.063 0.000 2.212 25 Q HA -0.023 4.317 4.340 0.000 0.000 0.199 25 Q C 2.213 178.141 176.000 -0.120 0.000 0.950 25 Q CA 0.689 56.419 55.803 -0.121 0.000 0.863 25 Q CB 0.191 28.825 28.738 -0.173 0.000 0.944 25 Q HN 0.359 nan 8.270 nan 0.000 0.465 26 I N 0.789 121.333 120.570 -0.043 0.000 2.202 26 I HA -0.261 3.910 4.170 0.000 0.000 0.242 26 I C 2.435 178.620 176.117 0.114 0.000 1.091 26 I CA 0.978 62.325 61.300 0.078 0.000 1.368 26 I CB -0.386 37.707 38.000 0.154 0.000 1.058 26 I HN 0.141 nan 8.210 nan 0.000 0.410 27 A N 0.781 123.640 122.820 0.066 0.000 1.948 27 A HA -0.244 4.076 4.320 0.000 0.000 0.220 27 A C 2.501 180.125 177.584 0.066 0.000 1.177 27 A CA 2.117 54.192 52.037 0.065 0.000 0.636 27 A CB -0.849 18.173 19.000 0.037 0.000 0.815 27 A HN 0.470 nan 8.150 nan 0.000 0.449 28 A N -1.377 121.462 122.820 0.032 0.000 1.930 28 A HA -0.136 4.184 4.320 0.000 0.000 0.217 28 A C 2.103 179.738 177.584 0.084 0.000 1.175 28 A CA 1.522 53.576 52.037 0.029 0.000 0.627 28 A CB -0.398 18.582 19.000 -0.032 0.000 0.815 28 A HN 0.495 nan 8.150 nan 0.000 0.443 29 Q N -0.152 119.700 119.800 0.088 0.000 2.124 29 Q HA -0.100 4.240 4.340 0.000 0.000 0.202 29 Q C 2.307 178.508 176.000 0.334 0.000 0.977 29 Q CA 1.565 57.503 55.803 0.226 0.000 0.850 29 Q CB -0.813 28.065 28.738 0.233 0.000 0.901 29 Q HN 0.492 nan 8.270 nan 0.000 0.429 30 V N 1.857 121.926 119.914 0.259 0.000 2.343 30 V HA -0.230 3.890 4.120 0.000 0.000 0.247 30 V C 1.726 177.918 176.094 0.165 0.000 1.051 30 V CA 1.923 64.346 62.300 0.206 0.000 1.036 30 V CB -0.553 31.360 31.823 0.149 0.000 0.654 30 V HN 0.225 nan 8.190 nan 0.000 0.451 31 D N -0.978 119.508 120.400 0.144 0.000 2.149 31 D HA -0.205 4.435 4.640 0.000 0.000 0.198 31 D C 1.936 178.313 176.300 0.130 0.000 0.990 31 D CA 1.426 55.491 54.000 0.109 0.000 0.839 31 D CB -0.283 40.570 40.800 0.089 0.000 0.948 31 D HN 0.561 nan 8.370 nan 0.000 0.460 32 Y N 1.244 121.580 120.300 0.060 0.000 2.224 32 Y HA -0.126 4.425 4.550 0.000 0.000 0.289 32 Y C 2.171 178.093 175.900 0.037 0.000 1.146 32 Y CA 0.982 59.115 58.100 0.056 0.000 1.182 32 Y CB -0.323 38.220 38.460 0.138 0.000 0.983 32 Y HN -0.075 nan 8.280 nan 0.000 0.524 33 I N -1.380 119.293 120.570 0.172 0.000 2.163 33 I HA -0.327 3.843 4.170 0.000 0.000 0.243 33 I C 2.215 178.292 176.117 -0.068 0.000 1.085 33 I CA 1.406 62.808 61.300 0.170 0.000 1.347 33 I CB -0.641 37.514 38.000 0.258 0.000 1.044 33 I HN 0.030 nan 8.210 nan 0.000 0.408 34 V N 0.957 120.851 119.914 -0.033 0.000 2.358 34 V HA -0.247 3.873 4.120 0.000 0.000 0.246 34 V C 2.692 178.693 176.094 -0.156 0.000 1.047 34 V CA 1.892 64.156 62.300 -0.060 0.000 1.035 34 V CB -0.952 30.868 31.823 -0.005 0.000 0.658 34 V HN 0.494 nan 8.190 nan 0.000 0.452 35 A N -0.014 122.695 122.820 -0.186 0.000 2.019 35 A HA -0.201 4.119 4.320 0.000 0.000 0.219 35 A C 1.946 179.293 177.584 -0.395 0.000 1.164 35 A CA 1.845 53.746 52.037 -0.226 0.000 0.644 35 A CB -0.493 18.412 19.000 -0.158 0.000 0.805 35 A HN 0.613 nan 8.150 nan 0.000 0.449 36 N N -1.217 117.066 118.700 -0.695 0.000 2.280 36 N HA 0.119 4.859 4.740 0.000 0.000 0.192 36 N C 1.030 176.007 175.510 -0.888 0.000 1.109 36 N CA 0.879 53.297 53.050 -1.053 0.000 0.855 36 N CB 0.466 37.636 38.487 -2.194 0.000 0.974 36 N HN 0.591 nan 8.380 nan 0.000 0.482 37 G N 0.695 109.190 108.800 -0.507 0.000 2.147 37 G HA2 -0.205 3.755 3.960 0.000 0.000 0.244 37 G HA3 -0.205 3.755 3.960 0.000 0.000 0.244 37 G C -0.198 174.670 174.900 -0.053 0.000 1.005 37 G CA -0.177 44.789 45.100 -0.224 0.000 0.713 37 G HN 0.195 nan 8.290 nan 0.000 0.515 38 W N -0.450 120.845 121.300 -0.007 0.000 2.183 38 W HA 0.657 5.317 4.660 0.000 0.000 0.348 38 W C 0.816 177.359 176.519 0.041 0.000 1.257 38 W CA -1.543 55.815 57.345 0.021 0.000 1.324 38 W CB 0.189 29.642 29.460 -0.011 0.000 1.144 38 W HN 0.057 nan 8.180 nan 0.000 0.622 39 I N 4.056 124.824 120.570 0.331 0.000 2.291 39 I HA 0.133 4.303 4.170 0.000 0.000 0.290 39 I C -1.961 174.215 176.117 0.099 0.000 1.050 39 I CA -1.817 59.605 61.300 0.203 0.000 1.245 39 I CB 0.396 38.548 38.000 0.252 0.000 1.405 39 I HN -0.188 nan 8.210 nan 0.000 0.478 40 P HA 0.193 nan 4.420 nan 0.000 0.274 40 P C -0.758 176.524 177.300 -0.030 0.000 1.231 40 P CA -0.424 62.673 63.100 -0.006 0.000 0.790 40 P CB 0.997 32.714 31.700 0.029 0.000 0.951 41 C N 2.731 121.996 119.300 -0.058 0.000 3.247 41 C HA 0.523 4.983 4.460 0.000 0.000 0.375 41 C C -1.745 173.256 174.990 0.019 0.000 1.102 41 C CA -0.504 58.526 59.018 0.019 0.000 1.227 41 C CB -0.053 27.753 27.740 0.110 0.000 1.586 41 C HN 0.447 nan 8.230 nan 0.000 0.544 42 L N 4.171 125.482 121.223 0.147 0.000 2.329 42 L HA 0.689 5.030 4.340 0.000 0.000 0.279 42 L C -0.048 176.996 176.870 0.291 0.000 1.014 42 L CA -0.082 54.857 54.840 0.165 0.000 0.814 42 L CB 1.664 43.813 42.059 0.150 0.000 1.257 42 L HN 0.676 nan 8.230 nan 0.000 0.424 43 E N 2.557 122.919 120.200 0.269 0.000 2.336 43 E HA 0.687 5.037 4.350 0.000 0.000 0.267 43 E C -1.520 175.404 176.600 0.539 0.000 0.906 43 E CA -0.690 55.931 56.400 0.367 0.000 0.781 43 E CB 2.896 32.763 29.700 0.279 0.000 1.261 43 E HN 0.383 nan 8.360 nan 0.000 0.436 44 F N -0.989 119.128 119.950 0.279 0.000 2.668 44 F HA 0.878 5.405 4.527 0.000 0.000 0.309 44 F C -1.597 174.012 175.800 -0.318 0.000 1.117 44 F CA -1.015 56.988 58.000 0.005 0.000 0.951 44 F CB 1.406 40.302 39.000 -0.173 0.000 1.323 44 F HN 0.520 nan 8.300 nan 0.000 0.451 45 A N 1.503 123.969 122.820 -0.589 0.000 2.566 45 A HA 0.578 4.898 4.320 0.000 0.000 0.297 45 A C -1.002 176.363 177.584 -0.364 0.000 1.059 45 A CA -0.715 50.872 52.037 -0.750 0.000 0.691 45 A CB 1.279 19.355 19.000 -1.539 0.000 1.282 45 A HN 1.051 nan 8.150 nan 0.000 0.401 46 E N 1.509 121.595 120.200 -0.190 0.000 2.409 46 E HA 0.454 4.805 4.350 0.000 0.000 0.257 46 E C 1.180 177.785 176.600 0.008 0.000 1.150 46 E CA -0.068 56.310 56.400 -0.037 0.000 0.942 46 E CB 0.727 30.431 29.700 0.007 0.000 0.979 46 E HN 0.933 nan 8.360 nan 0.000 0.447 47 A N 2.212 125.103 122.820 0.118 0.000 1.892 47 A HA -0.271 4.049 4.320 0.000 0.000 0.218 47 A C 1.630 179.297 177.584 0.138 0.000 1.188 47 A CA 2.121 54.307 52.037 0.250 0.000 0.631 47 A CB -0.813 18.325 19.000 0.229 0.000 0.822 47 A HN 0.757 nan 8.150 nan 0.000 0.447 48 D N -0.501 119.947 120.400 0.080 0.000 2.310 48 D HA -0.048 4.592 4.640 0.000 0.000 0.212 48 D C 1.087 177.402 176.300 0.024 0.000 0.965 48 D CA 0.884 54.923 54.000 0.065 0.000 0.879 48 D CB 0.014 40.845 40.800 0.052 0.000 0.921 48 D HN 0.369 nan 8.370 nan 0.000 0.510 49 K N -0.180 120.188 120.400 -0.054 0.000 2.455 49 K HA 0.356 4.676 4.320 0.000 0.000 0.206 49 K C 1.032 177.515 176.600 -0.196 0.000 1.027 49 K CA -0.109 56.118 56.287 -0.100 0.000 1.113 49 K CB 1.381 33.792 32.500 -0.149 0.000 0.850 49 K HN -0.035 nan 8.250 nan 0.000 0.503 50 A N 0.073 122.754 122.820 -0.233 0.000 1.943 50 A HA 0.101 4.421 4.320 0.000 0.000 0.213 50 A C 0.312 177.725 177.584 -0.286 0.000 1.181 50 A CA 0.684 52.475 52.037 -0.410 0.000 0.653 50 A CB 0.005 18.465 19.000 -0.899 0.000 0.833 50 A HN 0.187 nan 8.150 nan 0.000 0.451 51 Y N -1.300 118.985 120.300 -0.024 0.000 2.409 51 Y HA 0.459 5.009 4.550 0.000 0.000 0.339 51 Y C 0.461 176.336 175.900 -0.042 0.000 1.033 51 Y CA -1.054 56.992 58.100 -0.089 0.000 1.094 51 Y CB 1.428 39.817 38.460 -0.118 0.000 1.210 51 Y HN -0.115 nan 8.280 nan 0.000 0.456 52 V N 3.814 123.772 119.914 0.074 0.000 2.726 52 V HA -0.035 4.085 4.120 0.000 0.000 0.304 52 V C 0.185 176.320 176.094 0.069 0.000 1.115 52 V CA 1.073 63.380 62.300 0.011 0.000 1.264 52 V CB -0.226 31.489 31.823 -0.180 0.000 0.867 52 V HN 0.925 nan 8.190 nan 0.000 0.498 53 S N 4.143 119.914 115.700 0.117 0.000 2.776 53 S HA 0.544 5.014 4.470 0.000 0.000 0.292 53 S C -0.065 174.640 174.600 0.176 0.000 1.187 53 S CA -0.858 57.420 58.200 0.130 0.000 0.834 53 S CB 1.901 65.161 63.200 0.100 0.000 1.199 53 S HN 0.552 nan 8.310 nan 0.000 0.514 54 N N 0.593 119.372 118.700 0.132 0.000 2.171 54 N HA 0.078 4.818 4.740 0.000 0.000 0.212 54 N C 1.292 176.822 175.510 0.033 0.000 1.184 54 N CA 0.340 53.458 53.050 0.114 0.000 0.888 54 N CB 0.201 38.741 38.487 0.088 0.000 1.038 54 N HN 0.812 nan 8.380 nan 0.000 0.517 55 E N 0.820 121.040 120.200 0.035 0.000 2.171 55 E HA -0.104 4.246 4.350 0.000 0.000 0.197 55 E C 0.930 177.473 176.600 -0.095 0.000 0.997 55 E CA 1.137 57.528 56.400 -0.016 0.000 0.810 55 E CB -0.332 29.374 29.700 0.011 0.000 0.738 55 E HN -0.021 nan 8.360 nan 0.000 0.467 56 S N 1.080 116.715 115.700 -0.108 0.000 2.453 56 S HA 0.116 4.586 4.470 0.000 0.000 0.231 56 S C 1.994 176.098 174.600 -0.827 0.000 1.005 56 S CA 0.690 58.715 58.200 -0.291 0.000 0.949 56 S CB -0.127 63.007 63.200 -0.111 0.000 0.774 56 S HN 0.543 nan 8.310 nan 0.000 0.510 57 A N 1.265 123.567 122.820 -0.863 0.000 2.125 57 A HA 0.010 4.330 4.320 0.000 0.000 0.219 57 A C 1.886 179.099 177.584 -0.618 0.000 1.156 57 A CA 0.679 52.020 52.037 -1.159 0.000 0.671 57 A CB -0.677 18.053 19.000 -0.450 0.000 0.794 57 A HN 0.534 nan 8.150 nan 0.000 0.459 58 I N -0.814 119.529 120.570 -0.378 0.000 2.530 58 I HA -0.240 3.930 4.170 0.000 0.000 0.257 58 I C 2.095 178.117 176.117 -0.158 0.000 1.179 58 I CA 1.159 62.342 61.300 -0.195 0.000 1.440 58 I CB -0.016 37.911 38.000 -0.123 0.000 1.087 58 I HN 0.299 nan 8.210 nan 0.000 0.440 59 R N -0.546 119.814 120.500 -0.234 0.000 2.317 59 R HA 0.172 4.512 4.340 0.000 0.000 0.208 59 R C 0.076 176.464 176.300 0.146 0.000 0.914 59 R CA -0.087 55.983 56.100 -0.050 0.000 1.060 59 R CB 0.036 30.325 30.300 -0.019 0.000 1.015 59 R HN 0.229 nan 8.270 nan 0.000 0.498 60 F N -0.316 119.575 119.950 -0.098 0.000 2.377 60 F HA 0.330 4.857 4.527 0.000 0.000 0.328 60 F C 1.688 177.444 175.800 -0.073 0.000 1.094 60 F CA -1.318 56.616 58.000 -0.109 0.000 1.093 60 F CB 1.001 39.910 39.000 -0.153 0.000 1.214 60 F HN 0.003 nan 8.300 nan 0.000 0.518 61 G N 0.172 109.044 108.800 0.120 0.000 2.608 61 G HA2 -0.002 3.958 3.960 0.000 0.000 0.212 61 G HA3 -0.002 3.958 3.960 0.000 0.000 0.212 61 G C -0.073 174.859 174.900 0.054 0.000 1.572 61 G CA -0.458 44.672 45.100 0.050 0.000 1.064 61 G HN 0.516 nan 8.290 nan 0.000 0.556 62 S N 0.544 116.251 115.700 0.011 0.000 3.149 62 S HA 0.268 4.738 4.470 0.000 0.000 0.228 62 S C 0.652 175.239 174.600 -0.021 0.000 1.393 62 S CA -0.111 58.094 58.200 0.008 0.000 1.224 62 S CB 0.019 63.219 63.200 0.000 0.000 1.112 62 S HN 0.858 nan 8.310 nan 0.000 0.502 63 V N -1.171 118.715 119.914 -0.046 0.000 2.991 63 V HA 0.289 4.409 4.120 0.000 0.000 0.355 63 V C 1.174 177.190 176.094 -0.130 0.000 1.384 63 V CA -0.060 62.158 62.300 -0.138 0.000 1.171 63 V CB -0.242 31.421 31.823 -0.267 0.000 1.190 63 V HN 0.502 nan 8.190 nan 0.000 0.540 64 S N -1.234 114.490 115.700 0.041 0.000 2.562 64 S HA 0.057 4.527 4.470 0.000 0.000 0.221 64 S C 0.883 175.497 174.600 0.023 0.000 0.975 64 S CA 0.260 58.546 58.200 0.143 0.000 0.918 64 S CB -0.960 62.354 63.200 0.190 0.000 0.772 64 S HN 0.623 nan 8.310 nan 0.000 0.531 65 C N 2.473 121.763 119.300 -0.017 0.000 2.517 65 C HA 0.197 4.657 4.460 0.000 0.000 0.403 65 C C 1.491 176.441 174.990 -0.066 0.000 1.467 65 C CA -0.090 58.904 59.018 -0.039 0.000 1.542 65 C CB -1.906 25.822 27.740 -0.020 0.000 2.482 65 C HN 0.816 nan 8.230 nan 0.000 0.610 66 L N 2.162 123.305 121.223 -0.133 0.000 4.179 66 L HA -0.244 4.096 4.340 0.000 0.000 0.418 66 L C -0.042 176.702 176.870 -0.211 0.000 1.168 66 L CA 0.457 55.219 54.840 -0.129 0.000 0.972 66 L CB -1.632 40.429 42.059 0.004 0.000 2.005 66 L HN 0.827 nan 8.230 nan 0.000 0.935 67 Y N 0.128 120.159 120.300 -0.448 0.000 2.328 67 Y HA 0.591 5.141 4.550 0.000 0.000 0.337 67 Y C -0.237 175.305 175.900 -0.596 0.000 1.008 67 Y CA -0.514 57.404 58.100 -0.304 0.000 1.129 67 Y CB 0.775 39.238 38.460 0.005 0.000 1.185 67 Y HN 0.007 nan 8.280 nan 0.000 0.476 68 Y N 3.491 123.471 120.300 -0.533 0.000 2.504 68 Y HA 0.279 4.829 4.550 0.000 0.000 0.344 68 Y C -0.489 175.120 175.900 -0.486 0.000 1.023 68 Y CA -1.493 56.419 58.100 -0.314 0.000 1.020 68 Y CB 1.332 39.701 38.460 -0.152 0.000 1.282 68 Y HN 0.547 nan 8.280 nan 0.000 0.454 69 D N 2.408 122.792 120.400 -0.027 0.000 2.339 69 D HA 0.124 4.764 4.640 0.000 0.000 0.245 69 D C -0.058 176.277 176.300 0.059 0.000 1.115 69 D CA 0.320 54.335 54.000 0.025 0.000 0.917 69 D CB 0.728 41.607 40.800 0.131 0.000 1.192 69 D HN 0.693 nan 8.370 nan 0.000 0.428 70 N N 0.456 119.209 118.700 0.087 0.000 2.901 70 N HA -0.174 4.566 4.740 0.000 0.000 0.248 70 N C 0.893 176.497 175.510 0.157 0.000 1.044 70 N CA 0.500 53.640 53.050 0.149 0.000 0.847 70 N CB -0.858 37.709 38.487 0.133 0.000 1.127 70 N HN 0.473 nan 8.380 nan 0.000 0.562 71 R N -0.568 119.934 120.500 0.003 0.000 2.062 71 R HA 0.045 4.385 4.340 0.000 0.000 0.226 71 R C 0.105 176.336 176.300 -0.115 0.000 1.125 71 R CA 0.817 56.828 56.100 -0.149 0.000 0.966 71 R CB -0.068 30.057 30.300 -0.292 0.000 0.861 71 R HN 0.155 nan 8.270 nan 0.000 0.433 72 Y N -0.042 120.291 120.300 0.054 0.000 2.526 72 Y HA -0.103 4.447 4.550 0.000 0.000 0.330 72 Y C 0.309 176.385 175.900 0.294 0.000 1.156 72 Y CA -0.170 57.987 58.100 0.096 0.000 1.419 72 Y CB 0.146 38.642 38.460 0.059 0.000 1.250 72 Y HN 0.015 nan 8.280 nan 0.000 0.540 73 W N 0.546 121.898 121.300 0.087 0.000 2.758 73 W HA 0.464 5.124 4.660 0.000 0.000 0.355 73 W C -0.364 176.062 176.519 -0.156 0.000 1.223 73 W CA -1.439 55.867 57.345 -0.064 0.000 1.182 73 W CB 0.475 29.889 29.460 -0.076 0.000 1.464 73 W HN 0.148 nan 8.180 nan 0.000 0.630 74 T N 2.455 116.882 114.554 -0.211 0.000 2.780 74 T HA 0.273 4.623 4.350 0.000 0.000 0.294 74 T C 0.141 174.641 174.700 -0.333 0.000 0.949 74 T CA -0.517 61.317 62.100 -0.443 0.000 1.074 74 T CB 0.383 68.684 68.868 -0.944 0.000 0.910 74 T HN 0.244 nan 8.240 nan 0.000 0.501 75 M N 4.481 124.049 119.600 -0.054 0.000 2.238 75 M HA 0.147 4.627 4.480 0.000 0.000 0.350 75 M C -0.352 176.147 176.300 0.331 0.000 1.321 75 M CA -0.329 55.056 55.300 0.142 0.000 1.097 75 M CB 0.452 33.116 32.600 0.106 0.000 1.713 75 M HN 0.702 nan 8.290 nan 0.000 0.455 76 W N 8.605 130.089 121.300 0.306 0.000 2.358 76 W HA 0.201 4.862 4.660 0.000 0.000 0.307 76 W C -0.076 176.549 176.519 0.177 0.000 1.203 76 W CA -0.251 57.293 57.345 0.331 0.000 1.279 76 W CB 0.499 30.116 29.460 0.262 0.000 1.264 76 W HN 0.903 nan 8.180 nan 0.000 0.474 77 K N 1.796 121.956 120.400 -0.400 0.000 1.779 77 K HA -0.303 4.017 4.320 0.000 0.000 0.128 77 K C -0.301 176.253 176.600 -0.077 0.000 1.288 77 K CA 1.559 57.652 56.287 -0.323 0.000 0.398 77 K CB -1.332 30.917 32.500 -0.420 0.000 0.609 77 K HN 0.539 nan 8.250 nan 0.000 0.874 78 L N 1.093 122.292 121.223 -0.040 0.000 2.309 78 L HA 0.482 4.822 4.340 0.000 0.000 0.261 78 L C -2.391 174.437 176.870 -0.071 0.000 1.021 78 L CA -2.327 52.511 54.840 -0.003 0.000 0.823 78 L CB 1.793 43.882 42.059 0.049 0.000 1.366 78 L HN 0.341 nan 8.230 nan 0.000 0.423 79 P HA 0.082 nan 4.420 nan 0.000 0.265 79 P C -0.624 176.289 177.300 -0.646 0.000 1.193 79 P CA 0.248 63.095 63.100 -0.421 0.000 0.765 79 P CB 0.299 31.581 31.700 -0.696 0.000 0.823 80 M N 3.287 122.699 119.600 -0.312 0.000 3.436 80 M HA 0.176 4.656 4.480 0.000 0.000 0.240 80 M C -0.414 175.822 176.300 -0.107 0.000 1.469 80 M CA -0.027 55.184 55.300 -0.148 0.000 1.622 80 M CB -0.961 31.629 32.600 -0.016 0.000 1.098 80 M HN 0.174 nan 8.290 nan 0.000 0.568 81 F N 0.984 120.990 119.950 0.092 0.000 2.578 81 F HA 0.291 4.818 4.527 0.000 0.000 0.376 81 F C 1.612 177.451 175.800 0.064 0.000 1.085 81 F CA 0.805 58.853 58.000 0.081 0.000 1.260 81 F CB 0.035 39.072 39.000 0.061 0.000 1.095 81 F HN 0.784 nan 8.300 nan 0.000 0.573 82 G N 1.241 110.188 108.800 0.245 0.000 2.168 82 G HA2 -0.337 3.623 3.960 0.000 0.000 0.263 82 G HA3 -0.337 3.623 3.960 0.000 0.000 0.263 82 G C 0.243 175.204 174.900 0.101 0.000 0.977 82 G CA -0.156 45.032 45.100 0.147 0.000 0.659 82 G HN 0.954 nan 8.290 nan 0.000 0.533 83 C N 1.443 120.801 119.300 0.096 0.000 2.627 83 C HA 0.612 5.072 4.460 0.000 0.000 0.404 83 C C 1.743 176.765 174.990 0.053 0.000 1.340 83 C CA -0.115 58.943 59.018 0.068 0.000 1.758 83 C CB -0.219 27.556 27.740 0.060 0.000 2.501 83 C HN 0.467 nan 8.230 nan 0.000 0.588 84 R N 2.564 123.089 120.500 0.041 0.000 2.437 84 R HA 0.173 4.513 4.340 0.000 0.000 0.257 84 R C -0.417 175.898 176.300 0.025 0.000 0.927 84 R CA -0.103 56.013 56.100 0.026 0.000 1.078 84 R CB 0.124 30.436 30.300 0.020 0.000 1.161 84 R HN 0.714 nan 8.270 nan 0.000 0.529 85 D N 1.308 121.728 120.400 0.033 0.000 2.392 85 D HA 0.216 4.857 4.640 0.000 0.000 0.228 85 D C -1.860 174.463 176.300 0.039 0.000 1.074 85 D CA -2.425 51.595 54.000 0.032 0.000 0.838 85 D CB 2.181 43.001 40.800 0.033 0.000 1.067 85 D HN -0.192 nan 8.370 nan 0.000 0.511 86 P HA -0.124 nan 4.420 nan 0.000 0.216 86 P C 1.674 179.001 177.300 0.045 0.000 1.150 86 P CA 0.947 64.075 63.100 0.047 0.000 0.837 86 P CB 0.177 31.904 31.700 0.046 0.000 0.786 87 M N -0.915 118.708 119.600 0.037 0.000 2.159 87 M HA -0.177 4.303 4.480 0.000 0.000 0.263 87 M C 2.199 178.522 176.300 0.038 0.000 1.063 87 M CA 1.641 56.962 55.300 0.034 0.000 1.110 87 M CB -1.786 30.831 32.600 0.028 0.000 1.374 87 M HN 0.072 nan 8.290 nan 0.000 0.411 88 Q N -0.236 119.590 119.800 0.043 0.000 2.084 88 Q HA -0.134 4.207 4.340 0.000 0.000 0.202 88 Q C 2.088 178.123 176.000 0.057 0.000 0.978 88 Q CA 1.571 57.404 55.803 0.051 0.000 0.844 88 Q CB 0.109 28.878 28.738 0.052 0.000 0.898 88 Q HN 0.356 nan 8.270 nan 0.000 0.426 89 V N 0.638 120.584 119.914 0.054 0.000 2.307 89 V HA -0.269 3.851 4.120 0.000 0.000 0.245 89 V C 2.186 178.304 176.094 0.040 0.000 1.045 89 V CA 1.515 63.847 62.300 0.053 0.000 1.024 89 V CB -0.521 31.335 31.823 0.054 0.000 0.651 89 V HN 0.390 nan 8.190 nan 0.000 0.449 90 L N -0.603 120.643 121.223 0.038 0.000 2.083 90 L HA -0.153 4.187 4.340 0.000 0.000 0.209 90 L C 2.790 179.668 176.870 0.013 0.000 1.083 90 L CA 1.529 56.384 54.840 0.026 0.000 0.752 90 L CB -0.580 41.497 42.059 0.030 0.000 0.899 90 L HN 0.238 nan 8.230 nan 0.000 0.433 91 R N -0.380 120.135 120.500 0.025 0.000 2.115 91 R HA -0.119 4.221 4.340 0.000 0.000 0.230 91 R C 2.185 178.504 176.300 0.032 0.000 1.111 91 R CA 0.812 56.928 56.100 0.027 0.000 0.976 91 R CB -0.087 30.237 30.300 0.040 0.000 0.870 91 R HN 0.320 nan 8.270 nan 0.000 0.445 92 E N 0.789 121.021 120.200 0.054 0.000 2.106 92 E HA -0.127 4.223 4.350 0.000 0.000 0.192 92 E C 2.032 178.577 176.600 -0.092 0.000 0.984 92 E CA 0.883 57.332 56.400 0.082 0.000 0.806 92 E CB -0.082 29.723 29.700 0.176 0.000 0.750 92 E HN 0.368 nan 8.360 nan 0.000 0.458 93 I N 0.538 121.054 120.570 -0.089 0.000 2.163 93 I HA -0.270 3.901 4.170 0.000 0.000 0.243 93 I C 2.420 178.426 176.117 -0.186 0.000 1.085 93 I CA 0.846 62.054 61.300 -0.153 0.000 1.347 93 I CB -0.396 37.556 38.000 -0.080 0.000 1.044 93 I HN -0.058 nan 8.210 nan 0.000 0.408 94 V N 1.089 120.935 119.914 -0.114 0.000 2.295 94 V HA -0.316 3.804 4.120 0.000 0.000 0.246 94 V C 2.741 178.748 176.094 -0.146 0.000 1.049 94 V CA 2.124 64.361 62.300 -0.105 0.000 1.024 94 V CB -1.049 30.744 31.823 -0.050 0.000 0.648 94 V HN 0.513 nan 8.190 nan 0.000 0.447 95 A N -1.110 121.637 122.820 -0.122 0.000 1.902 95 A HA -0.292 4.028 4.320 0.000 0.000 0.217 95 A C 2.431 179.779 177.584 -0.393 0.000 1.181 95 A CA 2.128 54.112 52.037 -0.089 0.000 0.623 95 A CB -1.211 17.878 19.000 0.148 0.000 0.818 95 A HN 0.620 nan 8.150 nan 0.000 0.443 96 C N -0.044 118.727 119.300 -0.882 0.000 2.436 96 C HA -0.121 4.339 4.460 0.000 0.000 0.277 96 C C 3.229 177.777 174.990 -0.737 0.000 1.241 96 C CA 2.384 60.450 59.018 -1.586 0.000 1.721 96 C CB -1.454 25.310 27.740 -1.626 0.000 2.043 96 C HN 0.746 nan 8.230 nan 0.000 0.472 97 T N -1.122 113.164 114.554 -0.447 0.000 2.833 97 T HA -0.197 4.153 4.350 0.000 0.000 0.269 97 T C 1.923 176.501 174.700 -0.203 0.000 1.054 97 T CA 1.757 63.702 62.100 -0.259 0.000 1.135 97 T CB -0.532 68.224 68.868 -0.188 0.000 0.869 97 T HN 0.715 nan 8.240 nan 0.000 0.466 98 K N 1.395 121.670 120.400 -0.208 0.000 2.057 98 K HA 0.087 4.407 4.320 0.000 0.000 0.206 98 K C 2.608 179.096 176.600 -0.187 0.000 1.050 98 K CA 1.148 57.341 56.287 -0.156 0.000 0.935 98 K CB -0.522 31.909 32.500 -0.114 0.000 0.715 98 K HN 0.418 nan 8.250 nan 0.000 0.439 99 A N 0.164 122.839 122.820 -0.242 0.000 1.968 99 A HA -0.012 4.308 4.320 0.000 0.000 0.217 99 A C 0.562 177.754 177.584 -0.653 0.000 1.169 99 A CA 0.831 52.654 52.037 -0.356 0.000 0.638 99 A CB -0.046 18.848 19.000 -0.177 0.000 0.812 99 A HN 0.278 nan 8.150 nan 0.000 0.446 100 F N -0.460 119.332 119.950 -0.263 0.000 2.531 100 F HA 0.307 4.834 4.527 0.000 0.000 0.333 100 F C -1.750 173.933 175.800 -0.195 0.000 1.292 100 F CA -1.700 56.162 58.000 -0.230 0.000 1.184 100 F CB 1.599 40.378 39.000 -0.367 0.000 1.426 100 F HN 0.079 nan 8.300 nan 0.000 0.559 101 P HA -0.087 nan 4.420 nan 0.000 0.226 101 P C 0.300 177.561 177.300 -0.065 0.000 1.153 101 P CA 1.247 64.303 63.100 -0.072 0.000 0.777 101 P CB 0.452 32.104 31.700 -0.080 0.000 0.794 102 D N -0.567 119.816 120.400 -0.028 0.000 2.424 102 D HA 0.271 4.911 4.640 0.000 0.000 0.220 102 D C 0.557 176.817 176.300 -0.066 0.000 1.150 102 D CA -0.019 53.952 54.000 -0.049 0.000 0.831 102 D CB 0.727 41.519 40.800 -0.013 0.000 0.981 102 D HN 0.119 nan 8.370 nan 0.000 0.500 103 A N 0.154 122.943 122.820 -0.052 0.000 2.320 103 A HA 0.519 4.839 4.320 0.000 0.000 0.334 103 A C -0.777 176.694 177.584 -0.188 0.000 1.147 103 A CA -0.533 51.468 52.037 -0.060 0.000 0.820 103 A CB 0.777 19.813 19.000 0.061 0.000 1.218 103 A HN -0.007 nan 8.150 nan 0.000 0.482 104 Y N 0.383 120.556 120.300 -0.211 0.000 2.425 104 Y HA 0.393 4.943 4.550 0.000 0.000 0.331 104 Y C 0.331 176.163 175.900 -0.114 0.000 1.157 104 Y CA 0.590 58.543 58.100 -0.245 0.000 1.372 104 Y CB 0.934 39.164 38.460 -0.383 0.000 1.253 104 Y HN 0.321 nan 8.280 nan 0.000 0.536 105 V N 4.621 124.629 119.914 0.156 0.000 2.638 105 V HA 0.570 4.690 4.120 0.000 0.000 0.306 105 V C -0.700 175.517 176.094 0.205 0.000 1.052 105 V CA -1.191 61.231 62.300 0.204 0.000 0.885 105 V CB 1.965 33.794 31.823 0.011 0.000 0.999 105 V HN 0.782 nan 8.190 nan 0.000 0.424 106 R N 3.707 124.349 120.500 0.236 0.000 2.686 106 R HA 0.834 5.174 4.340 0.000 0.000 0.286 106 R C -1.562 174.654 176.300 -0.139 0.000 0.969 106 R CA -0.870 55.225 56.100 -0.009 0.000 0.898 106 R CB 2.178 32.419 30.300 -0.098 0.000 1.183 106 R HN 0.536 nan 8.270 nan 0.000 0.456 107 L N 3.684 124.687 121.223 -0.366 0.000 2.292 107 L HA 0.492 4.832 4.340 0.000 0.000 0.284 107 L C -0.543 176.059 176.870 -0.447 0.000 1.065 107 L CA -0.295 54.293 54.840 -0.420 0.000 0.806 107 L CB 1.636 43.342 42.059 -0.588 0.000 1.175 107 L HN 0.664 nan 8.230 nan 0.000 0.431 108 V N 2.335 122.048 119.914 -0.335 0.000 3.102 108 V HA 1.064 5.184 4.120 0.000 0.000 0.312 108 V C -0.666 175.168 176.094 -0.434 0.000 1.135 108 V CA -0.203 61.853 62.300 -0.406 0.000 1.022 108 V CB 1.447 32.979 31.823 -0.485 0.000 1.056 108 V HN 1.165 nan 8.190 nan 0.000 0.436 109 A N 1.689 124.202 122.820 -0.513 0.000 2.515 109 A HA 0.938 5.258 4.320 0.000 0.000 0.298 109 A C -1.494 175.736 177.584 -0.591 0.000 1.059 109 A CA -0.468 51.314 52.037 -0.425 0.000 0.698 109 A CB 1.523 20.482 19.000 -0.069 0.000 1.289 109 A HN 0.885 nan 8.150 nan 0.000 0.404 110 F N 0.861 120.780 119.950 -0.051 0.000 2.480 110 F HA 0.513 5.040 4.527 0.000 0.000 0.329 110 F C 0.119 175.893 175.800 -0.043 0.000 1.091 110 F CA -0.633 57.324 58.000 -0.073 0.000 0.972 110 F CB 1.921 40.924 39.000 0.005 0.000 1.150 110 F HN 0.548 nan 8.300 nan 0.000 0.467 111 D N 1.637 122.083 120.400 0.076 0.000 2.233 111 D HA 0.127 4.767 4.640 0.000 0.000 0.240 111 D C 0.494 176.893 176.300 0.164 0.000 1.074 111 D CA -0.391 53.687 54.000 0.130 0.000 0.838 111 D CB 0.920 41.707 40.800 -0.023 0.000 1.124 111 D HN 0.571 nan 8.370 nan 0.000 0.475 112 N N 3.166 121.980 118.700 0.191 0.000 2.422 112 N HA -0.109 4.631 4.740 0.000 0.000 0.181 112 N C 0.808 176.373 175.510 0.091 0.000 1.080 112 N CA 0.495 53.623 53.050 0.131 0.000 0.893 112 N CB 0.190 38.759 38.487 0.136 0.000 0.973 112 N HN 0.370 nan 8.380 nan 0.000 0.456 113 Q N 1.053 120.915 119.800 0.105 0.000 2.123 113 Q HA 0.108 4.448 4.340 0.000 0.000 0.196 113 Q C 1.334 177.369 176.000 0.060 0.000 0.958 113 Q CA 1.043 56.894 55.803 0.079 0.000 0.841 113 Q CB 0.016 28.810 28.738 0.093 0.000 0.915 113 Q HN 0.499 nan 8.270 nan 0.000 0.455 114 K N 0.692 121.129 120.400 0.062 0.000 2.365 114 K HA -0.015 4.305 4.320 0.000 0.000 0.197 114 K C 0.234 176.852 176.600 0.029 0.000 1.042 114 K CA -0.035 56.275 56.287 0.038 0.000 0.987 114 K CB 0.204 32.721 32.500 0.028 0.000 0.779 114 K HN 0.146 nan 8.250 nan 0.000 0.484 115 Q N 1.019 120.843 119.800 0.039 0.000 2.448 115 Q HA -0.194 4.146 4.340 0.000 0.000 0.356 115 Q C -1.636 174.381 176.000 0.028 0.000 1.430 115 Q CA 0.101 55.921 55.803 0.029 0.000 1.011 115 Q CB -0.931 27.812 28.738 0.009 0.000 1.203 115 Q HN 0.113 nan 8.270 nan 0.000 0.351 116 V N 1.437 121.383 119.914 0.054 0.000 3.077 116 V HA 0.296 4.416 4.120 0.000 0.000 0.299 116 V C -0.966 175.201 176.094 0.121 0.000 1.276 116 V CA -0.502 61.836 62.300 0.063 0.000 0.993 116 V CB 2.163 33.986 31.823 0.001 0.000 1.076 116 V HN 0.517 nan 8.190 nan 0.000 0.434 117 Q N 2.992 122.896 119.800 0.173 0.000 2.274 117 Q HA 0.217 4.557 4.340 0.000 0.000 0.280 117 Q C 0.264 176.151 176.000 -0.188 0.000 1.047 117 Q CA 0.606 56.410 55.803 0.001 0.000 0.907 117 Q CB 0.873 29.574 28.738 -0.061 0.000 1.171 117 Q HN 0.774 nan 8.270 nan 0.000 0.381 118 I N 4.223 124.572 120.570 -0.369 0.000 4.139 118 I HA 0.144 4.314 4.170 0.000 0.000 0.335 118 I C -0.563 175.282 176.117 -0.452 0.000 1.327 118 I CA 0.022 61.012 61.300 -0.517 0.000 1.112 118 I CB 0.587 37.986 38.000 -1.003 0.000 1.058 118 I HN 0.800 nan 8.210 nan 0.000 0.396 119 M N -1.151 118.241 119.600 -0.346 0.000 2.790 119 M HA 0.754 5.234 4.480 0.000 0.000 0.272 119 M C -0.958 175.236 176.300 -0.176 0.000 1.168 119 M CA -0.370 54.824 55.300 -0.177 0.000 0.829 119 M CB 1.464 34.061 32.600 -0.004 0.000 1.675 119 M HN -0.190 nan 8.290 nan 0.000 0.505 120 G N 1.206 109.958 108.800 -0.081 0.000 2.473 120 G HA2 0.648 4.608 3.960 0.000 0.000 0.298 120 G HA3 0.648 4.608 3.960 0.000 0.000 0.298 120 G C -2.061 172.862 174.900 0.038 0.000 1.575 120 G CA -0.455 44.559 45.100 -0.143 0.000 0.846 120 G HN 1.843 nan 8.290 nan 0.000 0.585 121 F N -0.326 119.603 119.950 -0.036 0.000 2.703 121 F HA 0.740 5.267 4.527 0.000 0.000 0.308 121 F C -1.244 174.581 175.800 0.042 0.000 1.126 121 F CA -1.568 56.455 58.000 0.038 0.000 0.959 121 F CB 1.243 40.367 39.000 0.206 0.000 1.297 121 F HN 0.576 nan 8.300 nan 0.000 0.441 122 L N 2.822 124.176 121.223 0.218 0.000 2.453 122 L HA 0.467 4.807 4.340 0.000 0.000 0.272 122 L C 0.683 177.633 176.870 0.133 0.000 1.182 122 L CA 0.276 55.153 54.840 0.061 0.000 0.858 122 L CB 1.519 43.526 42.059 -0.086 0.000 1.120 122 L HN 0.828 nan 8.230 nan 0.000 0.474 123 V N 0.988 120.916 119.914 0.022 0.000 3.604 123 V HA 0.361 4.481 4.120 0.000 0.000 0.277 123 V C 0.095 176.173 176.094 -0.027 0.000 1.399 123 V CA 0.162 62.487 62.300 0.041 0.000 1.034 123 V CB -0.283 31.539 31.823 -0.002 0.000 0.824 123 V HN 0.861 nan 8.190 nan 0.000 0.439 124 Q N 1.696 121.452 119.800 -0.074 0.000 2.320 124 Q HA 0.556 4.896 4.340 0.000 0.000 0.272 124 Q C -1.248 174.614 176.000 -0.230 0.000 1.023 124 Q CA -0.767 54.954 55.803 -0.136 0.000 0.855 124 Q CB 2.642 31.301 28.738 -0.130 0.000 1.367 124 Q HN 0.702 nan 8.270 nan 0.000 0.406 125 R N 1.863 122.163 120.500 -0.333 0.000 2.803 125 R HA 0.735 5.075 4.340 0.000 0.000 0.276 125 R C -2.696 173.304 176.300 -0.501 0.000 0.978 125 R CA -1.947 53.788 56.100 -0.609 0.000 0.939 125 R CB 1.267 31.222 30.300 -0.575 0.000 1.179 125 R HN 0.310 nan 8.270 nan 0.000 0.472 126 P HA -0.005 nan 4.420 nan 0.000 0.265 126 P C -0.265 176.935 177.300 -0.167 0.000 1.193 126 P CA -0.218 62.691 63.100 -0.318 0.000 0.765 126 P CB 0.610 32.132 31.700 -0.295 0.000 0.823 127 K N 0.748 121.095 120.400 -0.088 0.000 2.360 127 K HA -0.077 4.243 4.320 0.000 0.000 0.201 127 K C 1.106 177.727 176.600 0.035 0.000 1.046 127 K CA 1.532 57.812 56.287 -0.011 0.000 0.945 127 K CB -1.018 31.475 32.500 -0.011 0.000 0.750 127 K HN 0.525 nan 8.250 nan 0.000 0.464 128 T N -1.198 113.364 114.554 0.014 0.000 3.129 128 T HA 0.256 4.607 4.350 0.000 0.000 0.251 128 T C 0.893 175.647 174.700 0.091 0.000 1.117 128 T CA -0.142 61.983 62.100 0.042 0.000 1.034 128 T CB -0.011 68.871 68.868 0.023 0.000 0.968 128 T HN 0.226 nan 8.240 nan 0.000 0.526 129 A N 1.843 124.746 122.820 0.137 0.000 2.488 129 A HA 0.493 4.813 4.320 0.000 0.000 0.249 129 A C 1.078 178.860 177.584 0.331 0.000 1.083 129 A CA -0.603 51.599 52.037 0.275 0.000 0.768 129 A CB 0.239 19.423 19.000 0.307 0.000 1.017 129 A HN 0.296 nan 8.150 nan 0.000 0.496 130 R N 1.563 122.201 120.500 0.230 0.000 2.535 130 R HA 0.073 4.413 4.340 0.000 0.000 0.323 130 R C -0.525 175.804 176.300 0.049 0.000 0.979 130 R CA 0.436 56.577 56.100 0.068 0.000 1.120 130 R CB 0.377 30.700 30.300 0.039 0.000 1.306 130 R HN 0.870 nan 8.270 nan 0.000 0.540 131 D N 0.022 120.558 120.400 0.227 0.000 2.424 131 D HA 0.032 4.672 4.640 0.000 0.000 0.220 131 D C 0.267 176.717 176.300 0.250 0.000 1.150 131 D CA -0.431 53.683 54.000 0.189 0.000 0.831 131 D CB -0.412 40.515 40.800 0.212 0.000 0.981 131 D HN 0.143 nan 8.370 nan 0.000 0.500 132 F N -1.287 118.707 119.950 0.072 0.000 2.613 132 F HA 0.719 5.246 4.527 0.000 0.000 0.314 132 F C -0.836 174.962 175.800 -0.005 0.000 1.075 132 F CA -1.176 56.858 58.000 0.056 0.000 0.945 132 F CB 1.385 40.465 39.000 0.132 0.000 1.310 132 F HN -0.371 nan 8.300 nan 0.000 0.467 133 Q N 2.636 122.414 119.800 -0.036 0.000 2.306 133 Q HA 0.476 4.816 4.340 0.000 0.000 0.265 133 Q C -2.614 173.381 176.000 -0.007 0.000 1.022 133 Q CA -2.106 53.600 55.803 -0.162 0.000 0.853 133 Q CB 2.002 30.622 28.738 -0.196 0.000 1.327 133 Q HN 0.482 nan 8.270 nan 0.000 0.449 134 P HA 0.064 nan 4.420 nan 0.000 0.272 134 P C 0.038 177.328 177.300 -0.017 0.000 1.223 134 P CA 0.089 63.203 63.100 0.024 0.000 0.784 134 P CB 0.695 32.389 31.700 -0.010 0.000 0.923 135 A N 3.422 126.253 122.820 0.018 0.000 1.927 135 A HA -0.264 4.056 4.320 0.000 0.000 0.220 135 A C 1.774 179.350 177.584 -0.015 0.000 1.185 135 A CA 2.286 54.331 52.037 0.013 0.000 0.639 135 A CB -1.390 17.641 19.000 0.051 0.000 0.820 135 A HN 0.760 nan 8.150 nan 0.000 0.451 136 N N -1.023 117.668 118.700 -0.016 0.000 2.515 136 N HA -0.057 4.683 4.740 0.000 0.000 0.185 136 N C 0.806 176.282 175.510 -0.057 0.000 1.109 136 N CA 0.967 54.005 53.050 -0.021 0.000 0.903 136 N CB -0.145 38.337 38.487 -0.009 0.000 0.969 136 N HN 0.468 nan 8.380 nan 0.000 0.450 137 K N 0.182 120.524 120.400 -0.097 0.000 2.414 137 K HA 0.263 4.583 4.320 0.000 0.000 0.204 137 K C 0.996 177.458 176.600 -0.230 0.000 1.026 137 K CA -0.269 55.937 56.287 -0.135 0.000 1.108 137 K CB 0.678 33.103 32.500 -0.125 0.000 0.855 137 K HN 0.171 nan 8.250 nan 0.000 0.517 138 R N 0.691 121.003 120.500 -0.314 0.000 2.153 138 R HA -0.001 4.339 4.340 0.000 0.000 0.218 138 R C 0.782 176.618 176.300 -0.772 0.000 1.072 138 R CA 0.669 56.377 56.100 -0.655 0.000 0.990 138 R CB 0.240 30.032 30.300 -0.847 0.000 0.889 138 R HN 0.044 nan 8.270 nan 0.000 0.452 139 S N -0.244 115.240 115.700 -0.361 0.000 2.542 139 S HA 0.596 5.066 4.470 0.000 0.000 0.293 139 S C -0.153 174.402 174.600 -0.074 0.000 1.089 139 S CA -0.949 57.167 58.200 -0.140 0.000 0.961 139 S CB 2.300 65.566 63.200 0.110 0.000 1.062 139 S HN 0.009 nan 8.310 nan 0.000 0.483 140 V N 0.000 119.892 119.914 -0.036 0.000 2.409 140 V HA 0.000 4.120 4.120 0.000 0.000 0.244 140 V CA 0.000 62.284 62.300 -0.027 0.000 1.235 140 V CB 0.000 31.796 31.823 -0.044 0.000 1.184 140 V HN 0.000 nan 8.190 nan 0.000 0.556