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 3i0y_1_B DATA FIRST_RESID 4 DATA SEQUENCE SNRQRATGLV QAYYEAFNRG DWDAXLAFLA EDVAHDLNQG PREIGRAAFA DATA SEQUENCE SFLQRXNDSY REQLRDIVVT ANDEGTRVGA EYVVHGVYHT TDEGLPDANG DATA SEQUENCE QTYVLPGGAF FDVRDGQITR VTNYYNLQEW IAQVS 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.597 174.600 -0.005 0.000 1.055 4 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 4 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 5 N N 1.424 120.122 118.700 -0.003 0.000 2.216 5 N HA -0.015 4.724 4.740 -0.002 0.000 0.183 5 N C 1.655 177.160 175.510 -0.008 0.000 1.017 5 N CA 1.269 54.316 53.050 -0.005 0.000 0.861 5 N CB -0.278 38.209 38.487 -0.001 0.000 0.986 5 N HN 0.650 nan 8.380 nan 0.000 0.428 6 R N 1.225 121.723 120.500 -0.004 0.000 2.070 6 R HA -0.055 4.283 4.340 -0.002 0.000 0.233 6 R C 1.972 178.264 176.300 -0.014 0.000 1.137 6 R CA 1.464 57.561 56.100 -0.004 0.000 0.945 6 R CB -0.070 30.232 30.300 0.004 0.000 0.845 6 R HN 0.260 nan 8.270 nan 0.000 0.430 7 Q N -0.483 119.310 119.800 -0.012 0.000 2.170 7 Q HA -0.132 4.207 4.340 -0.002 0.000 0.203 7 Q C 2.235 178.217 176.000 -0.030 0.000 0.976 7 Q CA 1.502 57.295 55.803 -0.017 0.000 0.858 7 Q CB 0.050 28.782 28.738 -0.010 0.000 0.907 7 Q HN 0.343 nan 8.270 nan 0.000 0.433 8 R N 0.111 120.594 120.500 -0.030 0.000 2.062 8 R HA -0.043 4.296 4.340 -0.002 0.000 0.229 8 R C 2.352 178.612 176.300 -0.067 0.000 1.128 8 R CA 1.058 57.134 56.100 -0.040 0.000 0.960 8 R CB -0.381 29.903 30.300 -0.027 0.000 0.855 8 R HN 0.184 nan 8.270 nan 0.000 0.432 9 A N 0.966 123.750 122.820 -0.059 0.000 1.892 9 A HA -0.237 4.082 4.320 -0.002 0.000 0.218 9 A C 2.301 179.811 177.584 -0.124 0.000 1.188 9 A CA 2.410 54.397 52.037 -0.084 0.000 0.631 9 A CB -1.221 17.750 19.000 -0.048 0.000 0.822 9 A HN 0.554 nan 8.150 nan 0.000 0.447 10 T N -2.812 111.690 114.554 -0.087 0.000 2.867 10 T HA 0.048 4.397 4.350 -0.002 0.000 0.268 10 T C 1.876 176.507 174.700 -0.115 0.000 1.057 10 T CA 1.603 63.648 62.100 -0.091 0.000 1.136 10 T CB -0.875 67.968 68.868 -0.042 0.000 0.874 10 T HN 0.458 nan 8.240 nan 0.000 0.466 11 G N 1.434 110.172 108.800 -0.104 0.000 2.422 11 G HA2 -0.066 3.892 3.960 -0.002 0.000 0.218 11 G HA3 -0.066 3.892 3.960 -0.002 0.000 0.218 11 G C 1.440 176.219 174.900 -0.200 0.000 1.146 11 G CA 0.894 45.927 45.100 -0.112 0.000 0.769 11 G HN 0.470 nan 8.290 nan 0.000 0.547 12 L N 0.835 121.905 121.223 -0.255 0.000 2.017 12 L HA 0.011 4.349 4.340 -0.002 0.000 0.208 12 L C 2.892 179.432 176.870 -0.550 0.000 1.073 12 L CA 1.474 56.054 54.840 -0.434 0.000 0.745 12 L CB -0.629 41.228 42.059 -0.336 0.000 0.894 12 L HN 0.081 nan 8.230 nan 0.000 0.432 13 V N -0.280 119.353 119.914 -0.468 0.000 2.358 13 V HA -0.249 3.870 4.120 -0.002 0.000 0.246 13 V C 2.670 178.614 176.094 -0.251 0.000 1.047 13 V CA 1.594 63.543 62.300 -0.585 0.000 1.035 13 V CB -0.640 30.721 31.823 -0.769 0.000 0.658 13 V HN 0.529 nan 8.190 nan 0.000 0.452 14 Q N -0.033 119.693 119.800 -0.122 0.000 2.096 14 Q HA -0.195 4.144 4.340 -0.002 0.000 0.204 14 Q C 2.450 178.451 176.000 0.002 0.000 0.982 14 Q CA 1.985 57.802 55.803 0.023 0.000 0.850 14 Q CB -0.553 28.187 28.738 0.004 0.000 0.901 14 Q HN 0.659 nan 8.270 nan 0.000 0.422 15 A N 0.248 122.975 122.820 -0.155 0.000 1.930 15 A HA -0.205 4.114 4.320 -0.002 0.000 0.217 15 A C 1.977 179.532 177.584 -0.050 0.000 1.175 15 A CA 1.317 53.271 52.037 -0.139 0.000 0.627 15 A CB -0.914 17.905 19.000 -0.302 0.000 0.815 15 A HN 0.475 nan 8.150 nan 0.000 0.443 16 Y N -0.878 119.171 120.300 -0.418 0.000 2.128 16 Y HA -0.314 4.235 4.550 -0.002 0.000 0.284 16 Y C 2.131 178.035 175.900 0.006 0.000 1.154 16 Y CA 2.279 60.288 58.100 -0.152 0.000 1.149 16 Y CB -0.425 37.797 38.460 -0.395 0.000 0.976 16 Y HN 0.350 nan 8.280 nan 0.000 0.505 17 Y N 0.467 120.863 120.300 0.159 0.000 2.263 17 Y HA -0.109 4.440 4.550 -0.002 0.000 0.292 17 Y C 2.413 178.387 175.900 0.124 0.000 1.130 17 Y CA 1.588 59.757 58.100 0.115 0.000 1.179 17 Y CB -0.637 37.883 38.460 0.099 0.000 0.998 17 Y HN 0.194 nan 8.280 nan 0.000 0.532 18 E N -0.174 120.165 120.200 0.231 0.000 2.110 18 E HA -0.186 4.162 4.350 -0.002 0.000 0.193 18 E C 2.372 179.045 176.600 0.121 0.000 0.988 18 E CA 1.269 57.759 56.400 0.149 0.000 0.804 18 E CB -0.275 29.487 29.700 0.103 0.000 0.745 18 E HN 0.410 nan 8.360 nan 0.000 0.458 19 A N 0.202 123.106 122.820 0.141 0.000 1.877 19 A HA -0.183 4.136 4.320 -0.002 0.000 0.216 19 A C 2.052 179.666 177.584 0.049 0.000 1.186 19 A CA 1.247 53.335 52.037 0.085 0.000 0.620 19 A CB -0.835 18.255 19.000 0.150 0.000 0.822 19 A HN 0.401 nan 8.150 nan 0.000 0.443 20 F N 1.496 121.459 119.950 0.022 0.000 2.095 20 F HA -0.237 4.289 4.527 -0.002 0.000 0.298 20 F C 2.004 177.870 175.800 0.109 0.000 1.104 20 F CA 2.200 60.290 58.000 0.151 0.000 1.232 20 F CB -0.219 38.865 39.000 0.141 0.000 0.987 20 F HN 0.206 nan 8.300 nan 0.000 0.475 21 N N 0.693 119.503 118.700 0.184 0.000 2.244 21 N HA -0.154 4.585 4.740 -0.002 0.000 0.183 21 N C 1.491 176.936 175.510 -0.108 0.000 1.016 21 N CA 1.462 54.547 53.050 0.058 0.000 0.866 21 N CB -0.427 38.141 38.487 0.136 0.000 0.980 21 N HN 0.524 nan 8.380 nan 0.000 0.430 22 R N -0.461 119.958 120.500 -0.136 0.000 2.334 22 R HA 0.293 4.632 4.340 -0.002 0.000 0.220 22 R C 0.857 176.928 176.300 -0.383 0.000 0.917 22 R CA 0.542 56.522 56.100 -0.200 0.000 1.073 22 R CB -0.265 29.956 30.300 -0.131 0.000 1.056 22 R HN -0.044 nan 8.270 nan 0.000 0.506 23 G N 1.569 109.988 108.800 -0.635 0.000 2.198 23 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.260 23 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.260 23 G C -0.493 173.577 174.900 -1.384 0.000 1.025 23 G CA 0.402 44.729 45.100 -1.288 0.000 0.769 23 G HN 0.499 nan 8.290 nan 0.000 0.507 24 D N -0.157 119.780 120.400 -0.773 0.000 2.563 24 D HA 0.312 4.951 4.640 -0.002 0.000 0.222 24 D C 1.417 177.586 176.300 -0.217 0.000 1.145 24 D CA -0.881 52.853 54.000 -0.443 0.000 1.001 24 D CB -0.500 40.165 40.800 -0.225 0.000 1.049 24 D HN 0.566 nan 8.370 nan 0.000 0.515 25 W N 1.144 122.424 121.300 -0.033 0.000 2.363 25 W HA -0.112 4.546 4.660 -0.002 0.000 0.296 25 W C 1.748 178.253 176.519 -0.022 0.000 1.212 25 W CA -0.281 57.064 57.345 -0.001 0.000 1.260 25 W CB 0.097 29.579 29.460 0.038 0.000 1.131 25 W HN 0.180 nan 8.180 nan 0.000 0.530 26 D N 0.679 121.159 120.400 0.133 0.000 2.104 26 D HA -0.086 4.553 4.640 -0.002 0.000 0.194 26 D C 1.593 177.861 176.300 -0.052 0.000 0.994 26 D CA 1.484 55.507 54.000 0.037 0.000 0.830 26 D CB -0.898 39.897 40.800 -0.008 0.000 0.959 26 D HN 0.008 nan 8.370 nan 0.000 0.452 30 A N 0.038 122.725 122.820 -0.221 0.000 2.067 30 A HA -0.031 4.287 4.320 -0.002 0.000 0.219 30 A C 1.632 179.079 177.584 -0.228 0.000 1.158 30 A CA 1.421 53.295 52.037 -0.271 0.000 0.661 30 A CB -0.509 18.248 19.000 -0.405 0.000 0.801 30 A HN 0.348 nan 8.150 nan 0.000 0.452 31 F N -0.245 119.700 119.950 -0.008 0.000 2.780 31 F HA 0.280 4.805 4.527 -0.002 0.000 0.299 31 F C 0.634 176.405 175.800 -0.048 0.000 1.146 31 F CA -0.148 57.844 58.000 -0.015 0.000 1.428 31 F CB -0.329 38.684 39.000 0.023 0.000 1.115 31 F HN 0.003 nan 8.300 nan 0.000 0.583 32 L N -0.125 121.137 121.223 0.065 0.000 2.325 32 L HA 0.620 4.958 4.340 -0.002 0.000 0.279 32 L C 0.579 177.446 176.870 -0.005 0.000 1.054 32 L CA -1.255 53.576 54.840 -0.016 0.000 0.804 32 L CB 0.927 42.898 42.059 -0.147 0.000 1.200 32 L HN -0.113 nan 8.230 nan 0.000 0.436 33 A N 1.626 124.448 122.820 0.004 0.000 2.466 33 A HA 0.361 4.679 4.320 -0.002 0.000 0.238 33 A C 1.265 178.857 177.584 0.014 0.000 1.074 33 A CA 0.524 52.569 52.037 0.013 0.000 0.774 33 A CB 0.257 19.268 19.000 0.019 0.000 1.015 33 A HN 0.971 nan 8.150 nan 0.000 0.498 34 E N 1.153 121.363 120.200 0.017 0.000 2.130 34 E HA -0.228 4.120 4.350 -0.002 0.000 0.196 34 E C 0.765 177.386 176.600 0.035 0.000 0.998 34 E CA 1.776 58.190 56.400 0.023 0.000 0.806 34 E CB -0.676 29.036 29.700 0.020 0.000 0.738 34 E HN 0.856 nan 8.360 nan 0.000 0.459 35 D N -0.570 119.850 120.400 0.034 0.000 2.615 35 D HA 0.191 4.829 4.640 -0.002 0.000 0.236 35 D C 0.291 176.620 176.300 0.050 0.000 1.233 35 D CA -0.358 53.666 54.000 0.040 0.000 0.829 35 D CB -0.473 40.345 40.800 0.030 0.000 1.024 35 D HN 0.312 nan 8.370 nan 0.000 0.490 36 V N 0.768 120.717 119.914 0.057 0.000 2.752 36 V HA 0.254 4.373 4.120 -0.002 0.000 0.306 36 V C 0.258 176.417 176.094 0.108 0.000 1.099 36 V CA -0.021 62.322 62.300 0.072 0.000 1.240 36 V CB 0.011 31.871 31.823 0.062 0.000 0.887 36 V HN 0.478 nan 8.190 nan 0.000 0.499 37 A N 6.596 129.469 122.820 0.089 0.000 2.274 37 A HA 0.496 4.815 4.320 -0.002 0.000 0.309 37 A C -0.229 177.435 177.584 0.133 0.000 1.226 37 A CA -0.412 51.674 52.037 0.082 0.000 0.853 37 A CB 0.169 19.188 19.000 0.031 0.000 1.146 37 A HN 1.120 nan 8.150 nan 0.000 0.518 38 H N 2.696 121.744 119.070 -0.036 0.000 2.708 38 H HA 0.247 4.802 4.556 -0.002 0.000 0.320 38 H C -1.389 173.795 175.328 -0.239 0.000 0.991 38 H CA -0.800 55.163 56.048 -0.141 0.000 1.243 38 H CB 0.786 30.375 29.762 -0.289 0.000 1.446 38 H HN 0.637 nan 8.280 nan 0.000 0.502 39 D N 6.251 126.506 120.400 -0.243 0.000 2.396 39 D HA 0.111 4.749 4.640 -0.002 0.000 0.225 39 D C 0.019 175.993 176.300 -0.543 0.000 1.121 39 D CA -0.489 53.302 54.000 -0.349 0.000 0.853 39 D CB 1.607 42.257 40.800 -0.251 0.000 1.043 39 D HN 0.356 nan 8.370 nan 0.000 0.500 40 L N 2.526 123.368 121.223 -0.635 0.000 2.426 40 L HA 0.044 4.383 4.340 -0.002 0.000 0.271 40 L C 0.983 177.646 176.870 -0.346 0.000 1.169 40 L CA -0.115 54.380 54.840 -0.574 0.000 0.836 40 L CB -0.075 41.703 42.059 -0.469 0.000 1.112 40 L HN 0.229 nan 8.230 nan 0.000 0.465 41 N N 3.042 121.568 118.700 -0.291 0.000 2.440 41 N HA -0.018 4.721 4.740 -0.002 0.000 0.265 41 N C -0.070 175.281 175.510 -0.265 0.000 1.239 41 N CA 0.342 53.206 53.050 -0.309 0.000 0.909 41 N CB 0.266 38.438 38.487 -0.525 0.000 1.066 41 N HN 0.426 nan 8.380 nan 0.000 0.474 42 Q N -0.439 119.249 119.800 -0.187 0.000 2.480 42 Q HA -0.170 4.169 4.340 -0.002 0.000 0.265 42 Q C 0.130 176.059 176.000 -0.118 0.000 1.072 42 Q CA 1.476 57.199 55.803 -0.135 0.000 1.018 42 Q CB -2.203 26.447 28.738 -0.145 0.000 1.433 42 Q HN 0.782 nan 8.270 nan 0.000 0.513 43 G N -0.378 108.340 108.800 -0.137 0.000 2.975 43 G HA2 0.774 4.733 3.960 -0.002 0.000 0.291 43 G HA3 0.774 4.733 3.960 -0.002 0.000 0.291 43 G C -2.744 172.073 174.900 -0.139 0.000 1.334 43 G CA -0.564 44.459 45.100 -0.128 0.000 0.843 43 G HN 0.048 nan 8.290 nan 0.000 0.548 44 P HA 0.364 nan 4.420 nan 0.000 0.278 44 P C -0.789 176.403 177.300 -0.180 0.000 1.258 44 P CA -0.622 62.400 63.100 -0.130 0.000 0.811 44 P CB 1.473 33.114 31.700 -0.098 0.000 1.063 45 R N 1.072 121.490 120.500 -0.137 0.000 2.298 45 R HA 0.200 4.539 4.340 -0.002 0.000 0.310 45 R C -0.299 175.939 176.300 -0.105 0.000 1.068 45 R CA -0.032 55.988 56.100 -0.133 0.000 0.957 45 R CB 0.275 30.525 30.300 -0.084 0.000 1.003 45 R HN 0.429 nan 8.270 nan 0.000 0.454 46 E N 5.109 125.243 120.200 -0.110 0.000 2.210 46 E HA 0.303 4.652 4.350 -0.002 0.000 0.266 46 E C -0.694 175.920 176.600 0.024 0.000 0.883 46 E CA -0.927 55.444 56.400 -0.048 0.000 0.761 46 E CB 1.957 31.613 29.700 -0.072 0.000 1.156 46 E HN 0.406 nan 8.360 nan 0.000 0.412 47 I N 2.254 122.846 120.570 0.038 0.000 2.336 47 I HA 0.537 4.705 4.170 -0.002 0.000 0.292 47 I C 0.725 176.893 176.117 0.085 0.000 0.991 47 I CA 0.112 61.449 61.300 0.061 0.000 1.227 47 I CB 0.323 38.345 38.000 0.037 0.000 1.366 47 I HN 0.771 nan 8.210 nan 0.000 0.466 48 G N 6.259 115.128 108.800 0.115 0.000 2.570 48 G HA2 -0.138 3.820 3.960 -0.002 0.000 0.686 48 G HA3 -0.138 3.820 3.960 -0.002 0.000 0.686 48 G C 0.418 175.413 174.900 0.158 0.000 1.257 48 G CA -0.749 44.417 45.100 0.110 0.000 0.846 48 G HN 0.589 nan 8.290 nan 0.000 0.627 49 R N 0.445 121.014 120.500 0.116 0.000 2.115 49 R HA 0.021 4.359 4.340 -0.002 0.000 0.230 49 R C 3.132 179.527 176.300 0.158 0.000 1.111 49 R CA 2.000 58.174 56.100 0.124 0.000 0.976 49 R CB -0.341 29.994 30.300 0.058 0.000 0.870 49 R HN 0.807 nan 8.270 nan 0.000 0.445 50 A N 1.385 124.277 122.820 0.120 0.000 1.877 50 A HA -0.130 4.189 4.320 -0.002 0.000 0.216 50 A C 2.394 180.060 177.584 0.136 0.000 1.186 50 A CA 1.715 53.818 52.037 0.110 0.000 0.620 50 A CB -0.669 18.378 19.000 0.078 0.000 0.822 50 A HN 0.380 nan 8.150 nan 0.000 0.443 51 A N -1.461 121.443 122.820 0.140 0.000 1.908 51 A HA -0.087 4.231 4.320 -0.002 0.000 0.218 51 A C 2.042 179.749 177.584 0.205 0.000 1.181 51 A CA 1.704 53.826 52.037 0.141 0.000 0.627 51 A CB -0.729 18.336 19.000 0.108 0.000 0.818 51 A HN 0.534 nan 8.150 nan 0.000 0.445 52 F N 0.538 120.555 119.950 0.112 0.000 2.102 52 F HA -0.073 4.453 4.527 -0.002 0.000 0.298 52 F C 2.665 178.543 175.800 0.131 0.000 1.105 52 F CA 0.980 59.047 58.000 0.113 0.000 1.239 52 F CB -0.485 38.523 39.000 0.015 0.000 0.991 52 F HN 0.259 nan 8.300 nan 0.000 0.474 53 A N -1.226 121.793 122.820 0.332 0.000 1.908 53 A HA -0.236 4.083 4.320 -0.002 0.000 0.218 53 A C 2.368 180.015 177.584 0.104 0.000 1.181 53 A CA 2.037 54.189 52.037 0.192 0.000 0.627 53 A CB -1.431 17.659 19.000 0.149 0.000 0.818 53 A HN 0.410 nan 8.150 nan 0.000 0.445 54 S N -1.452 114.319 115.700 0.119 0.000 2.370 54 S HA -0.198 4.271 4.470 -0.002 0.000 0.226 54 S C 1.783 176.413 174.600 0.050 0.000 1.033 54 S CA 1.702 59.946 58.200 0.073 0.000 1.011 54 S CB -0.583 62.666 63.200 0.082 0.000 0.852 54 S HN 0.603 nan 8.310 nan 0.000 0.457 55 F N 1.990 121.912 119.950 -0.046 0.000 2.065 55 F HA -0.084 4.442 4.527 -0.002 0.000 0.298 55 F C 1.860 177.582 175.800 -0.130 0.000 1.112 55 F CA 1.839 59.788 58.000 -0.084 0.000 1.212 55 F CB -0.457 38.470 39.000 -0.122 0.000 0.975 55 F HN 0.213 nan 8.300 nan 0.000 0.476 56 L N -0.220 120.911 121.223 -0.153 0.000 2.093 56 L HA -0.225 4.113 4.340 -0.002 0.000 0.208 56 L C 2.527 179.027 176.870 -0.617 0.000 1.085 56 L CA 1.465 55.978 54.840 -0.545 0.000 0.755 56 L CB -0.839 40.782 42.059 -0.731 0.000 0.904 56 L HN 0.250 nan 8.230 nan 0.000 0.435 57 Q N -0.287 119.294 119.800 -0.365 0.000 2.046 57 Q HA -0.157 4.181 4.340 -0.002 0.000 0.200 57 Q C 1.382 177.306 176.000 -0.127 0.000 0.975 57 Q CA 0.911 56.606 55.803 -0.180 0.000 0.836 57 Q CB -0.115 28.592 28.738 -0.052 0.000 0.896 57 Q HN 0.392 nan 8.270 nan 0.000 0.428 61 D N 0.820 121.266 120.400 0.077 0.000 2.218 61 D HA 0.054 4.692 4.640 -0.002 0.000 0.204 61 D C 1.269 177.530 176.300 -0.066 0.000 0.976 61 D CA 1.420 55.455 54.000 0.058 0.000 0.853 61 D CB 0.248 41.053 40.800 0.008 0.000 0.939 61 D HN 0.154 nan 8.370 nan 0.000 0.481 62 S N -1.715 113.792 115.700 -0.322 0.000 2.619 62 S HA 0.153 4.622 4.470 -0.002 0.000 0.238 62 S C -0.172 173.704 174.600 -1.207 0.000 1.068 62 S CA -0.317 57.392 58.200 -0.818 0.000 0.926 62 S CB 0.958 63.606 63.200 -0.921 0.000 0.864 62 S HN 0.105 nan 8.310 nan 0.000 0.493 63 Y N 0.864 121.103 120.300 -0.103 0.000 2.570 63 Y HA 0.724 5.272 4.550 -0.002 0.000 0.345 63 Y C -0.053 176.102 175.900 0.426 0.000 1.014 63 Y CA -1.324 56.910 58.100 0.223 0.000 1.063 63 Y CB 1.123 39.779 38.460 0.327 0.000 1.272 63 Y HN -0.141 nan 8.280 nan 0.000 0.477 64 R N 1.515 122.379 120.500 0.606 0.000 2.533 64 R HA 0.491 4.830 4.340 -0.002 0.000 0.288 64 R C -1.666 174.806 176.300 0.287 0.000 1.039 64 R CA -0.504 55.829 56.100 0.389 0.000 0.909 64 R CB 1.707 32.154 30.300 0.244 0.000 1.195 64 R HN 0.956 nan 8.270 nan 0.000 0.438 65 E N 3.429 123.787 120.200 0.262 0.000 2.433 65 E HA 0.330 4.679 4.350 -0.002 0.000 0.273 65 E C -1.358 175.393 176.600 0.251 0.000 0.950 65 E CA -1.126 55.431 56.400 0.262 0.000 0.796 65 E CB 2.377 32.314 29.700 0.396 0.000 1.330 65 E HN 0.610 nan 8.360 nan 0.000 0.455 66 Q N 0.508 120.468 119.800 0.268 0.000 2.456 66 Q HA 0.608 4.946 4.340 -0.002 0.000 0.284 66 Q C -1.328 174.830 176.000 0.263 0.000 1.061 66 Q CA -1.068 54.899 55.803 0.273 0.000 0.799 66 Q CB 1.733 30.543 28.738 0.120 0.000 1.445 66 Q HN 0.481 nan 8.270 nan 0.000 0.411 67 L N 1.621 122.956 121.223 0.187 0.000 2.319 67 L HA 0.632 4.971 4.340 -0.002 0.000 0.281 67 L C -0.196 176.698 176.870 0.041 0.000 1.005 67 L CA -0.728 54.124 54.840 0.019 0.000 0.828 67 L CB 1.423 43.251 42.059 -0.385 0.000 1.227 67 L HN 0.537 nan 8.230 nan 0.000 0.415 68 R N 1.605 122.178 120.500 0.121 0.000 2.758 68 R HA 0.340 4.679 4.340 -0.002 0.000 0.265 68 R C -0.675 175.689 176.300 0.106 0.000 1.016 68 R CA -0.956 55.191 56.100 0.078 0.000 1.040 68 R CB 1.074 31.386 30.300 0.021 0.000 1.152 68 R HN 0.576 nan 8.270 nan 0.000 0.503 69 D N 0.950 121.390 120.400 0.066 0.000 2.689 69 D HA -0.179 4.460 4.640 -0.002 0.000 0.237 69 D C -0.497 175.842 176.300 0.066 0.000 1.148 69 D CA 0.984 55.023 54.000 0.065 0.000 0.656 69 D CB -1.157 39.694 40.800 0.084 0.000 1.050 69 D HN 0.400 nan 8.370 nan 0.000 0.426 70 I N 0.156 120.752 120.570 0.043 0.000 2.471 70 I HA 0.117 4.286 4.170 -0.002 0.000 0.286 70 I C 0.719 176.855 176.117 0.031 0.000 1.079 70 I CA -0.305 61.013 61.300 0.029 0.000 1.398 70 I CB 1.089 39.053 38.000 -0.060 0.000 1.403 70 I HN -0.236 nan 8.210 nan 0.000 0.530 71 V N 7.831 127.764 119.914 0.033 0.000 2.376 71 V HA 0.295 4.414 4.120 -0.002 0.000 0.287 71 V C 0.023 176.137 176.094 0.034 0.000 1.015 71 V CA -0.616 61.700 62.300 0.026 0.000 0.834 71 V CB 1.801 33.633 31.823 0.016 0.000 1.001 71 V HN 0.393 nan 8.190 nan 0.000 0.428 72 V N 4.616 124.554 119.914 0.041 0.000 2.472 72 V HA 0.705 4.824 4.120 -0.002 0.000 0.290 72 V C 0.425 176.542 176.094 0.040 0.000 1.037 72 V CA -0.261 62.069 62.300 0.049 0.000 0.908 72 V CB 2.023 33.872 31.823 0.044 0.000 0.985 72 V HN 0.998 nan 8.190 nan 0.000 0.454 73 T N 1.459 116.044 114.554 0.052 0.000 2.907 73 T HA 0.932 5.281 4.350 -0.002 0.000 0.292 73 T C -0.559 174.185 174.700 0.073 0.000 1.043 73 T CA -0.417 61.719 62.100 0.060 0.000 1.003 73 T CB 2.191 71.106 68.868 0.077 0.000 1.084 73 T HN 1.215 nan 8.240 nan 0.000 0.483 74 A N 2.185 125.043 122.820 0.063 0.000 2.594 74 A HA 0.802 5.121 4.320 -0.002 0.000 0.291 74 A C -0.681 176.937 177.584 0.057 0.000 1.105 74 A CA -1.124 50.951 52.037 0.063 0.000 0.694 74 A CB 1.295 20.315 19.000 0.033 0.000 1.291 74 A HN 1.106 nan 8.150 nan 0.000 0.410 75 N N -0.006 118.727 118.700 0.055 0.000 2.434 75 N HA 0.191 4.929 4.740 -0.002 0.000 0.266 75 N C -0.200 175.326 175.510 0.027 0.000 1.223 75 N CA -0.330 52.745 53.050 0.041 0.000 0.972 75 N CB 0.406 38.918 38.487 0.041 0.000 1.207 75 N HN 0.495 nan 8.380 nan 0.000 0.525 76 D N -0.087 120.325 120.400 0.021 0.000 2.219 76 D HA -0.117 4.521 4.640 -0.002 0.000 0.205 76 D C 0.785 177.092 176.300 0.012 0.000 0.970 76 D CA 1.230 55.239 54.000 0.014 0.000 0.851 76 D CB 0.103 40.910 40.800 0.012 0.000 0.943 76 D HN 0.657 nan 8.370 nan 0.000 0.488 77 E N 0.073 120.281 120.200 0.014 0.000 2.268 77 E HA 0.048 4.397 4.350 -0.002 0.000 0.195 77 E C 1.394 177.999 176.600 0.010 0.000 0.995 77 E CA 0.741 57.148 56.400 0.011 0.000 0.836 77 E CB -0.190 29.517 29.700 0.013 0.000 0.763 77 E HN 0.271 nan 8.360 nan 0.000 0.491 78 G N 0.658 109.465 108.800 0.012 0.000 2.221 78 G HA2 -0.316 3.642 3.960 -0.002 0.000 0.265 78 G HA3 -0.316 3.642 3.960 -0.002 0.000 0.265 78 G C 0.848 175.754 174.900 0.010 0.000 1.041 78 G CA 0.835 45.938 45.100 0.007 0.000 0.807 78 G HN 0.421 nan 8.290 nan 0.000 0.502 79 T N -3.870 110.698 114.554 0.023 0.000 2.985 79 T HA 0.465 4.813 4.350 -0.002 0.000 0.254 79 T C 0.804 175.535 174.700 0.052 0.000 1.021 79 T CA 0.070 62.188 62.100 0.029 0.000 0.957 79 T CB 0.784 69.666 68.868 0.025 0.000 1.047 79 T HN 0.302 nan 8.240 nan 0.000 0.511 80 R N 1.082 121.623 120.500 0.068 0.000 2.532 80 R HA 0.733 5.072 4.340 -0.002 0.000 0.297 80 R C -1.735 174.651 176.300 0.142 0.000 0.984 80 R CA -0.546 55.624 56.100 0.116 0.000 0.884 80 R CB 2.350 32.712 30.300 0.103 0.000 1.182 80 R HN 0.128 nan 8.270 nan 0.000 0.442 81 V N 1.079 121.122 119.914 0.215 0.000 2.656 81 V HA 0.688 4.807 4.120 -0.002 0.000 0.307 81 V C 0.362 176.667 176.094 0.352 0.000 1.051 81 V CA -0.954 61.469 62.300 0.205 0.000 0.893 81 V CB 2.322 34.187 31.823 0.070 0.000 0.999 81 V HN 0.873 nan 8.190 nan 0.000 0.426 82 G N 2.242 111.187 108.800 0.242 0.000 2.400 82 G HA2 0.785 4.744 3.960 -0.002 0.000 0.333 82 G HA3 0.785 4.744 3.960 -0.002 0.000 0.333 82 G C -0.796 174.132 174.900 0.048 0.000 1.143 82 G CA -0.340 44.781 45.100 0.035 0.000 0.914 82 G HN 1.184 nan 8.290 nan 0.000 0.480 83 A N 1.444 124.271 122.820 0.012 0.000 2.398 83 A HA 0.771 5.090 4.320 -0.002 0.000 0.301 83 A C -0.641 176.904 177.584 -0.065 0.000 1.041 83 A CA -0.602 51.512 52.037 0.128 0.000 0.711 83 A CB 1.820 21.114 19.000 0.490 0.000 1.240 83 A HN 0.641 nan 8.150 nan 0.000 0.420 84 E N 0.861 120.997 120.200 -0.107 0.000 2.227 84 E HA 0.759 5.108 4.350 -0.002 0.000 0.268 84 E C -1.437 175.044 176.600 -0.199 0.000 0.907 84 E CA -0.510 55.717 56.400 -0.288 0.000 0.786 84 E CB 1.576 31.173 29.700 -0.172 0.000 1.191 84 E HN 0.710 nan 8.360 nan 0.000 0.411 85 Y N -0.990 119.276 120.300 -0.058 0.000 2.853 85 Y HA 0.598 5.147 4.550 -0.002 0.000 0.326 85 Y C -1.629 174.267 175.900 -0.007 0.000 1.384 85 Y CA -1.211 56.851 58.100 -0.062 0.000 1.077 85 Y CB 0.638 38.999 38.460 -0.165 0.000 1.395 85 Y HN 0.116 nan 8.280 nan 0.000 0.451 86 V N 1.979 122.082 119.914 0.315 0.000 2.444 86 V HA 0.529 4.647 4.120 -0.002 0.000 0.294 86 V C -0.626 175.650 176.094 0.304 0.000 1.022 86 V CA -0.937 61.504 62.300 0.234 0.000 0.850 86 V CB 1.373 33.312 31.823 0.195 0.000 0.992 86 V HN 0.680 nan 8.190 nan 0.000 0.426 87 V N 5.033 125.082 119.914 0.224 0.000 2.461 87 V HA 0.366 4.484 4.120 -0.002 0.000 0.275 87 V C -0.020 176.116 176.094 0.071 0.000 1.047 87 V CA -0.333 62.095 62.300 0.212 0.000 0.955 87 V CB 0.464 32.410 31.823 0.204 0.000 0.988 87 V HN 0.802 nan 8.190 nan 0.000 0.471 88 H N 3.199 122.314 119.070 0.075 0.000 2.547 88 H HA 0.706 5.261 4.556 -0.002 0.000 0.342 88 H C 0.232 175.450 175.328 -0.183 0.000 1.048 88 H CA -0.157 55.868 56.048 -0.039 0.000 1.204 88 H CB 2.387 32.144 29.762 -0.007 0.000 1.493 88 H HN 0.861 nan 8.280 nan 0.000 0.511 89 G N 1.055 109.539 108.800 -0.527 0.000 2.682 89 G HA2 0.425 4.384 3.960 -0.002 0.000 0.290 89 G HA3 0.425 4.384 3.960 -0.002 0.000 0.290 89 G C -1.686 172.807 174.900 -0.678 0.000 1.425 89 G CA -0.442 44.235 45.100 -0.706 0.000 0.807 89 G HN 0.470 nan 8.290 nan 0.000 0.482 90 V N -0.034 119.819 119.914 -0.102 0.000 2.735 90 V HA 0.681 4.799 4.120 -0.002 0.000 0.310 90 V C -1.625 174.821 176.094 0.587 0.000 1.061 90 V CA -1.004 61.417 62.300 0.202 0.000 0.913 90 V CB 1.784 33.719 31.823 0.186 0.000 1.005 90 V HN 0.843 nan 8.190 nan 0.000 0.428 91 Y N 6.568 127.143 120.300 0.458 0.000 2.454 91 Y HA 0.474 5.023 4.550 -0.002 0.000 0.345 91 Y C 0.700 176.683 175.900 0.139 0.000 0.970 91 Y CA -0.571 57.754 58.100 0.375 0.000 1.204 91 Y CB 0.548 39.230 38.460 0.370 0.000 1.122 91 Y HN 0.933 nan 8.280 nan 0.000 0.514 92 H N 0.671 119.748 119.070 0.012 0.000 2.729 92 H HA 0.443 4.997 4.556 -0.002 0.000 0.263 92 H C -0.455 174.741 175.328 -0.220 0.000 0.961 92 H CA 0.154 56.136 56.048 -0.112 0.000 1.217 92 H CB 0.406 30.162 29.762 -0.010 0.000 1.447 92 H HN 0.358 nan 8.280 nan 0.000 0.496 93 T N 1.444 115.735 114.554 -0.439 0.000 3.011 93 T HA 0.240 4.589 4.350 -0.002 0.000 0.303 93 T C -0.619 173.906 174.700 -0.293 0.000 0.997 93 T CA -0.775 61.179 62.100 -0.243 0.000 1.007 93 T CB 1.827 70.656 68.868 -0.066 0.000 1.017 93 T HN 0.236 nan 8.240 nan 0.000 0.443 94 T N 3.902 118.324 114.554 -0.221 0.000 2.923 94 T HA 0.083 4.431 4.350 -0.002 0.000 0.304 94 T C 0.116 174.872 174.700 0.093 0.000 1.044 94 T CA 0.455 62.513 62.100 -0.069 0.000 1.141 94 T CB 0.193 69.043 68.868 -0.030 0.000 1.023 94 T HN 0.557 nan 8.240 nan 0.000 0.533 95 D N 0.784 121.360 120.400 0.293 0.000 2.374 95 D HA 0.320 4.959 4.640 -0.002 0.000 0.239 95 D C -0.449 175.931 176.300 0.133 0.000 0.991 95 D CA -0.554 53.539 54.000 0.155 0.000 0.960 95 D CB 1.234 42.118 40.800 0.140 0.000 1.284 95 D HN 0.466 nan 8.370 nan 0.000 0.512 96 E N -0.099 120.154 120.200 0.090 0.000 2.452 96 E HA 0.398 4.747 4.350 -0.002 0.000 0.261 96 E C 0.989 177.637 176.600 0.079 0.000 0.987 96 E CA -0.222 56.221 56.400 0.073 0.000 0.926 96 E CB -0.053 29.680 29.700 0.055 0.000 0.934 96 E HN 1.021 nan 8.360 nan 0.000 0.452 97 G N -0.285 108.553 108.800 0.063 0.000 2.338 97 G HA2 0.201 4.160 3.960 -0.002 0.000 0.296 97 G HA3 0.201 4.160 3.960 -0.002 0.000 0.296 97 G C 0.042 174.973 174.900 0.052 0.000 1.040 97 G CA 0.533 45.665 45.100 0.054 0.000 1.004 97 G HN 1.873 nan 8.290 nan 0.000 0.509 98 L N -1.530 119.729 121.223 0.061 0.000 2.653 98 L HA 0.947 5.286 4.340 -0.002 0.000 0.257 98 L C -1.823 175.114 176.870 0.112 0.000 0.969 98 L CA -1.028 53.839 54.840 0.045 0.000 0.869 98 L CB 0.933 42.971 42.059 -0.037 0.000 1.439 98 L HN 0.186 nan 8.230 nan 0.000 0.414 99 P HA 0.408 nan 4.420 nan 0.000 0.271 99 P C 0.037 177.456 177.300 0.198 0.000 1.238 99 P CA 0.758 63.935 63.100 0.127 0.000 0.794 99 P CB -0.040 31.717 31.700 0.096 0.000 0.959 100 D N -0.289 120.165 120.400 0.089 0.000 2.488 100 D HA 0.362 5.001 4.640 -0.002 0.000 0.238 100 D C 0.651 176.893 176.300 -0.097 0.000 1.138 100 D CA 0.163 54.169 54.000 0.011 0.000 0.873 100 D CB 0.104 40.896 40.800 -0.014 0.000 1.183 100 D HN 0.647 nan 8.370 nan 0.000 0.458 101 A N 1.832 124.419 122.820 -0.388 0.000 2.498 101 A HA 0.434 4.752 4.320 -0.002 0.000 0.239 101 A C 1.005 178.397 177.584 -0.320 0.000 1.068 101 A CA 0.032 51.594 52.037 -0.790 0.000 0.766 101 A CB 0.400 18.774 19.000 -1.044 0.000 1.003 101 A HN 0.662 nan 8.150 nan 0.000 0.497 102 N N -0.372 118.195 118.700 -0.223 0.000 2.081 102 N HA 0.182 4.921 4.740 -0.002 0.000 0.230 102 N C 0.608 176.101 175.510 -0.029 0.000 1.351 102 N CA 1.076 54.078 53.050 -0.080 0.000 0.840 102 N CB 0.698 39.169 38.487 -0.027 0.000 1.189 102 N HN 1.451 nan 8.380 nan 0.000 0.503 103 G N 1.396 110.186 108.800 -0.018 0.000 2.147 103 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.244 103 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.244 103 G C -0.279 174.677 174.900 0.092 0.000 1.005 103 G CA 0.080 45.211 45.100 0.051 0.000 0.713 103 G HN 0.372 nan 8.290 nan 0.000 0.515 104 Q N 1.216 121.094 119.800 0.129 0.000 2.286 104 Q HA 0.463 4.802 4.340 -0.002 0.000 0.290 104 Q C 1.019 177.155 176.000 0.226 0.000 1.049 104 Q CA 1.160 57.068 55.803 0.175 0.000 0.923 104 Q CB 0.661 29.539 28.738 0.233 0.000 1.183 104 Q HN 0.601 nan 8.270 nan 0.000 0.383 105 T N -0.098 114.547 114.554 0.151 0.000 2.902 105 T HA 0.686 5.034 4.350 -0.002 0.000 0.283 105 T C -0.809 173.987 174.700 0.160 0.000 1.009 105 T CA -0.843 61.314 62.100 0.095 0.000 1.051 105 T CB 0.566 69.462 68.868 0.047 0.000 0.999 105 T HN 0.502 nan 8.240 nan 0.000 0.474 106 Y N -0.731 119.621 120.300 0.086 0.000 2.524 106 Y HA 0.800 5.349 4.550 -0.002 0.000 0.347 106 Y C -1.580 174.335 175.900 0.025 0.000 1.005 106 Y CA -1.693 56.433 58.100 0.043 0.000 1.025 106 Y CB 1.308 39.792 38.460 0.040 0.000 1.275 106 Y HN 0.531 nan 8.280 nan 0.000 0.460 107 V N 4.699 124.684 119.914 0.118 0.000 2.612 107 V HA 0.710 4.829 4.120 -0.002 0.000 0.301 107 V C -0.790 175.314 176.094 0.016 0.000 1.059 107 V CA -0.694 61.549 62.300 -0.096 0.000 0.886 107 V CB 1.569 33.244 31.823 -0.246 0.000 1.007 107 V HN 0.979 nan 8.190 nan 0.000 0.426 108 L N 3.225 124.467 121.223 0.032 0.000 2.653 108 L HA 0.833 5.172 4.340 -0.002 0.000 0.257 108 L C -3.096 173.815 176.870 0.068 0.000 0.969 108 L CA -1.740 53.144 54.840 0.073 0.000 0.869 108 L CB 2.694 44.839 42.059 0.144 0.000 1.439 108 L HN 0.370 nan 8.230 nan 0.000 0.414 109 P HA 0.548 nan 4.420 nan 0.000 0.276 109 P C -0.603 176.712 177.300 0.024 0.000 1.252 109 P CA 0.009 63.124 63.100 0.026 0.000 0.802 109 P CB 1.713 33.413 31.700 -0.001 0.000 1.035 110 G N -1.280 107.435 108.800 -0.143 0.000 2.721 110 G HA2 0.704 4.663 3.960 -0.002 0.000 0.296 110 G HA3 0.704 4.663 3.960 -0.002 0.000 0.296 110 G C -1.375 173.138 174.900 -0.646 0.000 1.383 110 G CA -0.622 44.364 45.100 -0.191 0.000 0.788 110 G HN 0.714 nan 8.290 nan 0.000 0.500 111 G N -1.917 106.626 108.800 -0.428 0.000 2.646 111 G HA2 0.877 4.835 3.960 -0.002 0.000 0.291 111 G HA3 0.877 4.835 3.960 -0.002 0.000 0.291 111 G C -1.215 173.605 174.900 -0.133 0.000 1.445 111 G CA 0.478 45.296 45.100 -0.469 0.000 0.814 111 G HN 1.832 nan 8.290 nan 0.000 0.495 112 A N -0.391 122.328 122.820 -0.169 0.000 2.587 112 A HA 0.915 5.234 4.320 -0.002 0.000 0.293 112 A C -1.875 175.420 177.584 -0.481 0.000 1.087 112 A CA -0.696 51.228 52.037 -0.187 0.000 0.692 112 A CB 1.366 20.354 19.000 -0.019 0.000 1.291 112 A HN 0.812 nan 8.150 nan 0.000 0.407 113 F N -0.291 119.544 119.950 -0.192 0.000 2.546 113 F HA 0.804 5.329 4.527 -0.002 0.000 0.320 113 F C -0.768 174.811 175.800 -0.368 0.000 1.076 113 F CA -0.433 57.517 58.000 -0.085 0.000 0.928 113 F CB 2.162 41.169 39.000 0.012 0.000 1.189 113 F HN 0.428 nan 8.300 nan 0.000 0.465 114 F N 0.753 120.804 119.950 0.169 0.000 2.556 114 F HA 0.392 4.918 4.527 -0.002 0.000 0.314 114 F C -0.595 175.229 175.800 0.039 0.000 1.106 114 F CA -1.084 56.935 58.000 0.031 0.000 0.911 114 F CB 1.551 40.505 39.000 -0.077 0.000 1.190 114 F HN 0.269 nan 8.300 nan 0.000 0.448 115 D N 2.336 122.837 120.400 0.169 0.000 2.249 115 D HA 0.464 5.102 4.640 -0.002 0.000 0.246 115 D C -0.737 175.615 176.300 0.087 0.000 1.114 115 D CA -0.003 54.061 54.000 0.106 0.000 0.854 115 D CB 2.156 42.991 40.800 0.059 0.000 1.132 115 D HN 0.113 nan 8.370 nan 0.000 0.461 116 V N 4.481 124.429 119.914 0.056 0.000 2.378 116 V HA 0.479 4.597 4.120 -0.002 0.000 0.288 116 V C 0.034 176.137 176.094 0.016 0.000 1.016 116 V CA -0.648 61.663 62.300 0.019 0.000 0.840 116 V CB 1.291 33.106 31.823 -0.013 0.000 0.994 116 V HN 0.337 nan 8.190 nan 0.000 0.431 117 R N 2.785 123.293 120.500 0.014 0.000 2.604 117 R HA 0.370 4.708 4.340 -0.002 0.000 0.281 117 R C -0.681 175.626 176.300 0.012 0.000 1.020 117 R CA -0.690 55.419 56.100 0.014 0.000 0.899 117 R CB 1.760 32.069 30.300 0.016 0.000 1.205 117 R HN 0.815 nan 8.270 nan 0.000 0.450 118 D N 1.413 121.819 120.400 0.011 0.000 2.708 118 D HA -0.192 4.446 4.640 -0.002 0.000 0.236 118 D C 0.774 177.083 176.300 0.014 0.000 1.146 118 D CA 1.794 55.800 54.000 0.011 0.000 0.662 118 D CB -0.720 40.087 40.800 0.012 0.000 1.059 118 D HN 1.049 nan 8.370 nan 0.000 0.428 119 G N -0.771 108.036 108.800 0.012 0.000 2.162 119 G HA2 -0.330 3.629 3.960 -0.002 0.000 0.260 119 G HA3 -0.330 3.629 3.960 -0.002 0.000 0.260 119 G C 0.268 175.183 174.900 0.027 0.000 0.976 119 G CA 0.904 46.014 45.100 0.016 0.000 0.655 119 G HN 0.515 nan 8.290 nan 0.000 0.533 120 Q N -1.214 118.599 119.800 0.023 0.000 2.683 120 Q HA 0.642 4.981 4.340 -0.002 0.000 0.302 120 Q C -0.367 175.639 176.000 0.010 0.000 1.042 120 Q CA -1.091 54.733 55.803 0.035 0.000 0.773 120 Q CB 1.679 30.443 28.738 0.044 0.000 1.508 120 Q HN 0.268 nan 8.270 nan 0.000 0.459 121 I N 1.483 122.057 120.570 0.007 0.000 2.325 121 I HA 0.078 4.246 4.170 -0.002 0.000 0.291 121 I C 1.134 177.261 176.117 0.016 0.000 1.019 121 I CA 0.169 61.470 61.300 0.001 0.000 1.302 121 I CB 1.133 39.107 38.000 -0.043 0.000 1.401 121 I HN 0.770 nan 8.210 nan 0.000 0.485 122 T N 2.693 117.266 114.554 0.032 0.000 3.023 122 T HA 0.224 4.573 4.350 -0.002 0.000 0.253 122 T C 0.572 175.294 174.700 0.036 0.000 1.038 122 T CA -0.234 61.884 62.100 0.030 0.000 0.962 122 T CB 0.235 69.119 68.868 0.027 0.000 1.018 122 T HN 0.590 nan 8.240 nan 0.000 0.521 123 R N 0.265 120.788 120.500 0.039 0.000 2.561 123 R HA 0.581 4.920 4.340 -0.002 0.000 0.266 123 R C -2.482 173.796 176.300 -0.036 0.000 1.091 123 R CA -0.584 55.529 56.100 0.022 0.000 0.927 123 R CB 2.197 32.502 30.300 0.009 0.000 1.240 123 R HN 0.084 nan 8.270 nan 0.000 0.449 124 V N 3.069 122.945 119.914 -0.063 0.000 2.409 124 V HA 0.415 4.534 4.120 -0.002 0.000 0.290 124 V C -0.656 175.339 176.094 -0.166 0.000 1.017 124 V CA -0.597 61.541 62.300 -0.270 0.000 0.841 124 V CB 1.889 33.664 31.823 -0.080 0.000 1.003 124 V HN 0.799 nan 8.190 nan 0.000 0.426 125 T N 4.250 118.624 114.554 -0.299 0.000 2.809 125 T HA 0.364 4.712 4.350 -0.002 0.000 0.296 125 T C -0.267 174.171 174.700 -0.435 0.000 1.015 125 T CA -0.350 61.563 62.100 -0.311 0.000 0.954 125 T CB 0.759 69.487 68.868 -0.233 0.000 0.950 125 T HN 0.602 nan 8.240 nan 0.000 0.450 126 N N 2.181 120.623 118.700 -0.430 0.000 2.443 126 N HA 0.541 5.280 4.740 -0.002 0.000 0.295 126 N C -1.676 173.602 175.510 -0.386 0.000 1.076 126 N CA -0.399 52.489 53.050 -0.270 0.000 0.919 126 N CB 0.643 39.119 38.487 -0.018 0.000 1.176 126 N HN 0.405 nan 8.380 nan 0.000 0.487 127 Y N 1.783 122.119 120.300 0.060 0.000 2.524 127 Y HA 0.483 5.032 4.550 -0.002 0.000 0.347 127 Y C -0.719 175.244 175.900 0.105 0.000 1.005 127 Y CA -0.719 57.373 58.100 -0.013 0.000 1.025 127 Y CB 1.286 39.748 38.460 0.003 0.000 1.275 127 Y HN 0.535 nan 8.280 nan 0.000 0.460 128 Y N -1.205 119.176 120.300 0.135 0.000 2.814 128 Y HA 0.392 4.940 4.550 -0.002 0.000 0.348 128 Y C -1.455 174.471 175.900 0.043 0.000 1.245 128 Y CA -1.570 56.562 58.100 0.054 0.000 1.086 128 Y CB 0.934 39.410 38.460 0.028 0.000 1.373 128 Y HN 0.479 nan 8.280 nan 0.000 0.451 129 N N 2.049 120.883 118.700 0.223 0.000 2.482 129 N HA 0.074 4.812 4.740 -0.002 0.000 0.242 129 N C 0.289 175.929 175.510 0.218 0.000 1.100 129 N CA -0.152 52.974 53.050 0.127 0.000 0.946 129 N CB 1.218 39.773 38.487 0.114 0.000 1.227 129 N HN 0.900 nan 8.380 nan 0.000 0.508 130 L N 3.878 125.134 121.223 0.055 0.000 2.141 130 L HA -0.073 4.266 4.340 -0.002 0.000 0.209 130 L C 1.843 178.835 176.870 0.202 0.000 1.094 130 L CA 1.643 56.572 54.840 0.149 0.000 0.763 130 L CB -0.204 41.826 42.059 -0.049 0.000 0.908 130 L HN 0.495 nan 8.230 nan 0.000 0.437 131 Q N -0.217 119.647 119.800 0.106 0.000 2.084 131 Q HA -0.241 4.098 4.340 -0.002 0.000 0.202 131 Q C 2.174 178.224 176.000 0.084 0.000 0.978 131 Q CA 1.745 57.594 55.803 0.076 0.000 0.844 131 Q CB -0.328 28.433 28.738 0.038 0.000 0.898 131 Q HN 0.646 nan 8.270 nan 0.000 0.426 132 E N -0.051 120.215 120.200 0.110 0.000 2.077 132 E HA -0.185 4.163 4.350 -0.002 0.000 0.193 132 E C 1.677 178.342 176.600 0.107 0.000 0.989 132 E CA 1.327 57.786 56.400 0.098 0.000 0.800 132 E CB -0.481 29.287 29.700 0.113 0.000 0.746 132 E HN 0.404 nan 8.360 nan 0.000 0.452 133 W N 0.619 121.922 121.300 0.004 0.000 2.355 133 W HA -0.135 4.523 4.660 -0.003 0.000 0.309 133 W C 1.689 178.136 176.519 -0.121 0.000 1.206 133 W CA 1.610 58.903 57.345 -0.086 0.000 1.284 133 W CB -0.160 29.238 29.460 -0.102 0.000 1.145 133 W HN 0.083 nan 8.180 nan 0.000 0.502 134 I N 1.038 121.586 120.570 -0.036 0.000 2.226 134 I HA -0.253 3.916 4.170 -0.002 0.000 0.245 134 I C 2.515 178.481 176.117 -0.252 0.000 1.100 134 I CA 1.675 62.835 61.300 -0.233 0.000 1.374 134 I CB -2.113 35.884 38.000 -0.005 0.000 1.057 134 I HN 0.139 nan 8.210 nan 0.000 0.413 135 A N 0.519 123.261 122.820 -0.130 0.000 1.908 135 A HA -0.238 4.081 4.320 -0.002 0.000 0.218 135 A C 2.286 179.789 177.584 -0.136 0.000 1.181 135 A CA 1.525 53.504 52.037 -0.098 0.000 0.627 135 A CB -0.601 18.374 19.000 -0.041 0.000 0.818 135 A HN 0.517 nan 8.150 nan 0.000 0.445 136 Q N -0.459 119.230 119.800 -0.185 0.000 2.046 136 Q HA -0.096 4.243 4.340 -0.002 0.000 0.200 136 Q C 2.091 177.960 176.000 -0.217 0.000 0.975 136 Q CA 1.872 57.578 55.803 -0.162 0.000 0.836 136 Q CB -0.469 28.204 28.738 -0.108 0.000 0.896 136 Q HN 0.751 nan 8.270 nan 0.000 0.428 137 V N -2.422 117.201 119.914 -0.485 0.000 3.510 137 V HA 0.061 4.180 4.120 -0.002 0.000 0.270 137 V C 0.590 176.548 176.094 -0.227 0.000 1.201 137 V CA 0.307 62.355 62.300 -0.421 0.000 1.166 137 V CB -0.172 31.097 31.823 -0.923 0.000 0.825 137 V HN 0.321 nan 8.190 nan 0.000 0.484 138 S N 0.000 115.572 115.700 -0.214 0.000 2.498 138 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 138 S CA 0.000 58.133 58.200 -0.112 0.000 1.107 138 S CB 0.000 63.180 63.200 -0.034 0.000 0.593 138 S HN 0.000 nan 8.310 nan 0.000 0.517