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 2vk3_1_A DATA FIRST_RESID -2 DATA SEQUENCE GSMAGWQSYV DNLMCDGCCQ EAAIVGYCDA KYVWAATAGG VFQSITPAEI DATA SEQUENCE DVIIGKDREG FFTNGLTLGG KKCSVIRDSL YVDSDCTMDI RTKSQGGEPT DATA SEQUENCE YNVAVGRAGR VLVFVMGKEG VHGGGLNKKA YSMAKYLRDS GF 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.898 3.960 -0.103 0.000 0.244 -2 G C 0.000 174.940 174.900 0.066 0.000 0.946 -2 G CA 0.000 45.167 45.100 0.112 0.000 0.502 -1 S N 2.093 117.740 115.700 -0.088 0.000 2.568 -1 S HA 0.614 5.022 4.470 -0.103 0.000 0.293 -1 S C 1.249 175.905 174.600 0.094 0.000 1.089 -1 S CA -0.767 57.438 58.200 0.009 0.000 0.945 -1 S CB 1.680 64.868 63.200 -0.020 0.000 1.077 -1 S HN 0.386 nan 8.310 nan 0.000 0.485 0 M N 2.460 122.160 119.600 0.167 0.000 2.156 0 M HA 0.087 4.505 4.480 -0.103 0.000 0.264 0 M C 2.414 178.833 176.300 0.198 0.000 1.067 0 M CA 2.014 57.463 55.300 0.247 0.000 1.131 0 M CB -2.196 30.483 32.600 0.132 0.000 1.368 0 M HN 0.908 nan 8.290 nan 0.000 0.416 1 A N 0.409 123.293 122.820 0.107 0.000 1.972 1 A HA 0.026 4.285 4.320 -0.103 0.000 0.219 1 A C 2.444 180.071 177.584 0.072 0.000 1.169 1 A CA 1.836 53.923 52.037 0.083 0.000 0.635 1 A CB -1.421 17.608 19.000 0.048 0.000 0.810 1 A HN 0.506 nan 8.150 nan 0.000 0.446 2 G N -1.315 107.494 108.800 0.015 0.000 2.446 2 G HA2 -0.280 3.618 3.960 -0.103 0.000 0.217 2 G HA3 -0.280 3.618 3.960 -0.103 0.000 0.217 2 G C 1.406 176.278 174.900 -0.047 0.000 1.168 2 G CA 0.997 46.046 45.100 -0.086 0.000 0.771 2 G HN 0.685 nan 8.290 nan 0.000 0.551 3 W N 0.104 121.453 121.300 0.083 0.000 2.436 3 W HA 0.100 4.696 4.660 -0.106 0.000 0.284 3 W C 2.899 179.519 176.519 0.169 0.000 1.225 3 W CA 0.772 58.196 57.345 0.132 0.000 1.271 3 W CB 0.042 29.588 29.460 0.143 0.000 1.114 3 W HN 0.220 nan 8.180 nan 0.000 0.559 4 Q N 0.430 120.426 119.800 0.326 0.000 2.079 4 Q HA -0.144 4.135 4.340 -0.103 0.000 0.200 4 Q C 2.107 178.216 176.000 0.182 0.000 0.974 4 Q CA 2.403 58.343 55.803 0.228 0.000 0.840 4 Q CB -0.552 28.279 28.738 0.156 0.000 0.898 4 Q HN 0.019 nan 8.270 nan 0.000 0.430 5 S N -0.411 115.379 115.700 0.150 0.000 2.370 5 S HA -0.183 4.225 4.470 -0.103 0.000 0.226 5 S C 1.541 176.225 174.600 0.140 0.000 1.033 5 S CA 1.270 59.537 58.200 0.111 0.000 1.011 5 S CB -0.658 62.590 63.200 0.079 0.000 0.852 5 S HN 0.546 nan 8.310 nan 0.000 0.457 6 Y N 2.892 123.234 120.300 0.071 0.000 2.097 6 Y HA -0.225 4.262 4.550 -0.106 0.000 0.282 6 Y C 2.456 178.430 175.900 0.124 0.000 1.152 6 Y CA 1.656 59.810 58.100 0.091 0.000 1.136 6 Y CB -0.645 37.885 38.460 0.117 0.000 0.975 6 Y HN 0.154 nan 8.280 nan 0.000 0.498 7 V N -2.360 117.662 119.914 0.180 0.000 2.548 7 V HA -0.165 3.893 4.120 -0.103 0.000 0.249 7 V C 1.768 177.866 176.094 0.007 0.000 1.055 7 V CA 2.124 64.468 62.300 0.074 0.000 1.065 7 V CB -0.771 31.161 31.823 0.183 0.000 0.681 7 V HN 0.229 nan 8.190 nan 0.000 0.462 8 D N 1.129 121.551 120.400 0.037 0.000 2.263 8 D HA -0.137 4.441 4.640 -0.103 0.000 0.208 8 D C 1.999 178.281 176.300 -0.029 0.000 0.971 8 D CA 1.506 55.514 54.000 0.013 0.000 0.867 8 D CB -0.626 40.193 40.800 0.032 0.000 0.929 8 D HN 0.689 nan 8.370 nan 0.000 0.492 9 N N -0.029 118.625 118.700 -0.077 0.000 2.137 9 N HA -0.121 4.557 4.740 -0.103 0.000 0.190 9 N C 1.482 176.934 175.510 -0.098 0.000 1.017 9 N CA 0.366 53.353 53.050 -0.106 0.000 0.859 9 N CB 0.071 38.441 38.487 -0.196 0.000 1.002 9 N HN 0.093 nan 8.380 nan 0.000 0.428 10 L N 0.511 121.673 121.223 -0.102 0.000 2.362 10 L HA -0.019 4.259 4.340 -0.103 0.000 0.219 10 L C 1.932 178.779 176.870 -0.038 0.000 1.134 10 L CA 0.951 55.751 54.840 -0.067 0.000 0.807 10 L CB -0.696 41.336 42.059 -0.044 0.000 0.927 10 L HN 0.371 nan 8.230 nan 0.000 0.447 11 M N -1.108 118.472 119.600 -0.033 0.000 2.175 11 M HA -0.150 4.269 4.480 -0.103 0.000 0.264 11 M C 2.271 178.553 176.300 -0.029 0.000 1.063 11 M CA 1.178 56.462 55.300 -0.027 0.000 1.119 11 M CB -1.322 31.266 32.600 -0.020 0.000 1.377 11 M HN 0.294 nan 8.290 nan 0.000 0.415 12 C N 0.451 119.731 119.300 -0.032 0.000 2.562 12 C HA -0.047 4.352 4.460 -0.103 0.000 0.266 12 C C 2.365 177.336 174.990 -0.031 0.000 1.382 12 C CA 0.076 59.076 59.018 -0.029 0.000 1.742 12 C CB -1.038 26.685 27.740 -0.029 0.000 1.812 12 C HN 0.549 nan 8.230 nan 0.000 0.559 13 D N 0.626 121.005 120.400 -0.035 0.000 2.097 13 D HA -0.020 4.559 4.640 -0.103 0.000 0.197 13 D C 1.965 178.250 176.300 -0.025 0.000 0.984 13 D CA 2.219 56.199 54.000 -0.033 0.000 0.826 13 D CB 0.010 40.788 40.800 -0.036 0.000 0.973 13 D HN 0.478 nan 8.370 nan 0.000 0.460 14 G N -0.521 108.264 108.800 -0.024 0.000 2.391 14 G HA2 -0.327 3.571 3.960 -0.103 0.000 0.204 14 G HA3 -0.327 3.571 3.960 -0.103 0.000 0.204 14 G C 1.697 176.585 174.900 -0.019 0.000 1.012 14 G CA 0.679 45.766 45.100 -0.021 0.000 0.651 14 G HN 0.526 nan 8.290 nan 0.000 0.494 15 C N 0.225 119.516 119.300 -0.015 0.000 2.435 15 C HA 0.514 4.913 4.460 -0.103 0.000 0.279 15 C C 1.464 176.452 174.990 -0.004 0.000 1.321 15 C CA 0.255 59.270 59.018 -0.006 0.000 1.752 15 C CB -1.481 26.261 27.740 0.004 0.000 1.959 15 C HN 0.763 nan 8.230 nan 0.000 0.500 16 C N 0.963 120.255 119.300 -0.013 0.000 2.712 16 C HA 0.546 4.944 4.460 -0.103 0.000 0.308 16 C C 1.073 176.034 174.990 -0.049 0.000 1.201 16 C CA -0.268 58.740 59.018 -0.016 0.000 1.554 16 C CB 1.788 29.533 27.740 0.008 0.000 2.117 16 C HN 0.691 nan 8.230 nan 0.000 0.480 17 Q N 0.844 120.590 119.800 -0.090 0.000 2.392 17 Q HA 0.262 4.541 4.340 -0.103 0.000 0.219 17 Q C 0.055 175.965 176.000 -0.150 0.000 0.895 17 Q CA 0.462 56.177 55.803 -0.146 0.000 0.929 17 Q CB 0.604 29.189 28.738 -0.256 0.000 1.077 17 Q HN 0.910 nan 8.270 nan 0.000 0.532 18 E N -0.535 119.591 120.200 -0.123 0.000 2.437 18 E HA 0.803 5.092 4.350 -0.103 0.000 0.280 18 E C -1.642 175.043 176.600 0.143 0.000 1.044 18 E CA -1.132 55.222 56.400 -0.076 0.000 0.826 18 E CB 1.588 31.124 29.700 -0.274 0.000 1.358 18 E HN 0.145 nan 8.360 nan 0.000 0.459 19 A N 0.230 123.210 122.820 0.267 0.000 2.612 19 A HA 0.927 5.186 4.320 -0.103 0.000 0.293 19 A C -1.699 176.095 177.584 0.350 0.000 1.075 19 A CA -0.212 52.042 52.037 0.363 0.000 0.680 19 A CB 1.830 20.930 19.000 0.166 0.000 1.279 19 A HN 1.187 nan 8.150 nan 0.000 0.411 20 A N 0.637 123.602 122.820 0.241 0.000 2.589 20 A HA 0.687 4.945 4.320 -0.103 0.000 0.296 20 A C -1.599 176.053 177.584 0.112 0.000 1.062 20 A CA -0.370 51.754 52.037 0.146 0.000 0.686 20 A CB 0.957 19.965 19.000 0.013 0.000 1.282 20 A HN 0.846 nan 8.150 nan 0.000 0.404 21 I N 1.899 122.507 120.570 0.063 0.000 2.378 21 I HA 0.558 4.667 4.170 -0.103 0.000 0.291 21 I C -0.708 175.254 176.117 -0.258 0.000 0.992 21 I CA -0.633 60.602 61.300 -0.109 0.000 1.154 21 I CB 1.265 39.144 38.000 -0.201 0.000 1.315 21 I HN 0.334 nan 8.210 nan 0.000 0.448 22 V N 5.108 124.812 119.914 -0.350 0.000 2.569 22 V HA 0.539 4.598 4.120 -0.103 0.000 0.301 22 V C 0.545 176.326 176.094 -0.522 0.000 1.044 22 V CA -0.771 61.347 62.300 -0.304 0.000 0.874 22 V CB 1.815 33.629 31.823 -0.015 0.000 1.002 22 V HN 0.897 nan 8.190 nan 0.000 0.424 23 G N 2.552 110.886 108.800 -0.777 0.000 2.527 23 G HA2 0.355 4.253 3.960 -0.103 0.000 0.248 23 G HA3 0.355 4.253 3.960 -0.103 0.000 0.248 23 G C -0.166 174.648 174.900 -0.143 0.000 1.231 23 G CA 0.136 44.865 45.100 -0.619 0.000 0.838 23 G HN 1.141 nan 8.290 nan 0.000 0.570 24 Y N -1.688 118.488 120.300 -0.205 0.000 2.672 24 Y HA 0.471 4.961 4.550 -0.100 0.000 0.252 24 Y C 0.939 176.821 175.900 -0.030 0.000 1.132 24 Y CA -1.024 57.023 58.100 -0.089 0.000 1.228 24 Y CB -0.549 37.868 38.460 -0.072 0.000 1.310 24 Y HN 0.412 nan 8.280 nan 0.000 0.549 25 C N 0.096 119.237 119.300 -0.266 0.000 2.849 25 C HA 0.257 4.656 4.460 -0.103 0.000 0.079 25 C C 1.530 176.480 174.990 -0.067 0.000 2.361 25 C CA 0.472 59.361 59.018 -0.214 0.000 1.381 25 C CB 0.118 27.657 27.740 -0.336 0.000 2.307 25 C HN 0.384 nan 8.230 nan 0.000 0.442 26 D N 0.984 121.359 120.400 -0.042 0.000 2.348 26 D HA 0.202 4.781 4.640 -0.103 0.000 0.211 26 D C 0.387 176.720 176.300 0.055 0.000 0.998 26 D CA 0.533 54.543 54.000 0.016 0.000 0.873 26 D CB 0.001 40.812 40.800 0.019 0.000 0.925 26 D HN 0.444 nan 8.370 nan 0.000 0.524 27 A N 0.891 123.725 122.820 0.025 0.000 3.165 27 A HA 0.201 4.459 4.320 -0.103 0.000 0.331 27 A C 0.189 177.519 177.584 -0.423 0.000 1.034 27 A CA -0.534 51.441 52.037 -0.103 0.000 0.906 27 A CB -0.079 18.885 19.000 -0.059 0.000 1.054 27 A HN -0.121 nan 8.150 nan 0.000 0.484 28 K N 2.041 122.357 120.400 -0.141 0.000 2.142 28 K HA 0.462 4.720 4.320 -0.103 0.000 0.250 28 K C -1.239 175.422 176.600 0.102 0.000 1.148 28 K CA -0.038 56.229 56.287 -0.033 0.000 1.040 28 K CB -0.225 32.320 32.500 0.075 0.000 1.569 28 K HN 0.680 nan 8.250 nan 0.000 0.361 29 Y N -2.392 118.008 120.300 0.166 0.000 2.814 29 Y HA 0.246 4.735 4.550 -0.101 0.000 0.348 29 Y C -1.006 174.997 175.900 0.172 0.000 1.245 29 Y CA -1.562 56.618 58.100 0.132 0.000 1.086 29 Y CB 0.341 38.869 38.460 0.113 0.000 1.373 29 Y HN -0.193 nan 8.280 nan 0.000 0.451 30 V N 1.932 122.057 119.914 0.351 0.000 2.521 30 V HA -0.069 3.989 4.120 -0.103 0.000 0.286 30 V C -0.106 176.251 176.094 0.438 0.000 1.034 30 V CA 0.178 62.622 62.300 0.240 0.000 1.045 30 V CB 0.278 32.182 31.823 0.135 0.000 0.974 30 V HN 0.854 nan 8.190 nan 0.000 0.480 31 W N 3.089 124.354 121.300 -0.058 0.000 2.481 31 W HA 0.466 5.067 4.660 -0.098 0.000 0.293 31 W C 0.886 177.394 176.519 -0.019 0.000 1.201 31 W CA 0.438 57.718 57.345 -0.108 0.000 1.328 31 W CB -0.128 29.037 29.460 -0.491 0.000 1.112 31 W HN 0.645 nan 8.180 nan 0.000 0.546 32 A N -0.844 122.110 122.820 0.223 0.000 2.566 32 A HA 0.794 5.052 4.320 -0.103 0.000 0.297 32 A C -1.418 176.269 177.584 0.172 0.000 1.059 32 A CA -0.164 52.002 52.037 0.215 0.000 0.691 32 A CB 0.745 19.933 19.000 0.313 0.000 1.282 32 A HN 0.201 nan 8.150 nan 0.000 0.401 33 A N 0.781 123.693 122.820 0.153 0.000 2.539 33 A HA 0.892 5.151 4.320 -0.103 0.000 0.296 33 A C 0.061 177.716 177.584 0.119 0.000 1.073 33 A CA 0.060 52.184 52.037 0.145 0.000 0.700 33 A CB 0.876 19.957 19.000 0.136 0.000 1.296 33 A HN 2.061 nan 8.150 nan 0.000 0.405 34 T N 0.318 114.940 114.554 0.113 0.000 2.919 34 T HA 0.556 4.844 4.350 -0.103 0.000 0.302 34 T C 0.581 175.302 174.700 0.034 0.000 1.031 34 T CA 0.211 62.349 62.100 0.064 0.000 1.127 34 T CB 0.804 69.698 68.868 0.044 0.000 0.952 34 T HN 1.834 nan 8.240 nan 0.000 0.540 35 A N 1.819 124.652 122.820 0.021 0.000 2.445 35 A HA 0.565 4.824 4.320 -0.103 0.000 0.242 35 A C 1.640 179.213 177.584 -0.017 0.000 1.075 35 A CA -0.016 52.026 52.037 0.008 0.000 0.777 35 A CB -1.054 17.951 19.000 0.008 0.000 1.013 35 A HN 2.369 nan 8.150 nan 0.000 0.493 36 G N 0.872 109.659 108.800 -0.022 0.000 2.143 36 G HA2 0.064 3.962 3.960 -0.103 0.000 0.248 36 G HA3 0.064 3.962 3.960 -0.103 0.000 0.248 36 G C 0.734 175.589 174.900 -0.075 0.000 0.991 36 G CA 0.779 45.854 45.100 -0.042 0.000 0.689 36 G HN 1.874 nan 8.290 nan 0.000 0.522 37 G N -1.799 106.949 108.800 -0.087 0.000 2.820 37 G HA2 0.708 4.606 3.960 -0.103 0.000 0.291 37 G HA3 0.708 4.606 3.960 -0.103 0.000 0.291 37 G C 1.221 176.041 174.900 -0.134 0.000 1.323 37 G CA 0.469 45.473 45.100 -0.159 0.000 1.055 37 G HN 1.246 nan 8.290 nan 0.000 0.520 38 V N -2.883 116.903 119.914 -0.214 0.000 2.788 38 V HA 0.132 4.190 4.120 -0.103 0.000 0.251 38 V C 2.056 178.150 176.094 -0.000 0.000 1.068 38 V CA 1.024 63.253 62.300 -0.118 0.000 1.090 38 V CB -0.911 30.837 31.823 -0.124 0.000 0.710 38 V HN 0.415 nan 8.190 nan 0.000 0.467 39 F N 2.777 122.664 119.950 -0.105 0.000 2.269 39 F HA -0.071 4.394 4.527 -0.103 0.000 0.301 39 F C 2.726 178.451 175.800 -0.124 0.000 1.082 39 F CA 1.257 59.156 58.000 -0.168 0.000 1.360 39 F CB -1.138 37.767 39.000 -0.158 0.000 1.041 39 F HN 0.443 nan 8.300 nan 0.000 0.512 40 Q N -1.106 118.761 119.800 0.112 0.000 2.291 40 Q HA -0.125 4.153 4.340 -0.103 0.000 0.206 40 Q C 1.414 177.440 176.000 0.043 0.000 0.976 40 Q CA 1.780 57.624 55.803 0.069 0.000 0.875 40 Q CB -0.679 28.088 28.738 0.050 0.000 0.927 40 Q HN 0.195 nan 8.270 nan 0.000 0.450 41 S N 0.414 116.132 115.700 0.031 0.000 2.577 41 S HA 0.275 4.683 4.470 -0.103 0.000 0.219 41 S C 0.467 175.070 174.600 0.005 0.000 0.962 41 S CA -0.478 57.732 58.200 0.017 0.000 0.921 41 S CB 0.026 63.232 63.200 0.010 0.000 0.789 41 S HN 0.265 nan 8.310 nan 0.000 0.497 42 I N 3.376 123.935 120.570 -0.019 0.000 2.710 42 I HA -0.001 4.107 4.170 -0.103 0.000 0.286 42 I C 1.087 177.195 176.117 -0.015 0.000 1.181 42 I CA 0.183 61.442 61.300 -0.067 0.000 1.430 42 I CB 0.658 38.525 38.000 -0.222 0.000 1.367 42 I HN 0.180 nan 8.210 nan 0.000 0.577 43 T N 2.906 117.457 114.554 -0.004 0.000 2.952 43 T HA 0.377 4.665 4.350 -0.103 0.000 0.286 43 T C -1.956 172.771 174.700 0.045 0.000 1.024 43 T CA -1.986 60.131 62.100 0.029 0.000 1.029 43 T CB 1.761 70.645 68.868 0.028 0.000 1.094 43 T HN 0.262 nan 8.240 nan 0.000 0.515 44 P HA -0.082 nan 4.420 nan 0.000 0.216 44 P C 1.636 178.976 177.300 0.067 0.000 1.150 44 P CA 1.602 64.751 63.100 0.082 0.000 0.843 44 P CB -0.278 31.478 31.700 0.094 0.000 0.787 45 A N -0.067 122.786 122.820 0.054 0.000 1.902 45 A HA -0.247 4.011 4.320 -0.103 0.000 0.217 45 A C 2.147 179.762 177.584 0.052 0.000 1.181 45 A CA 1.758 53.825 52.037 0.049 0.000 0.623 45 A CB -1.199 17.825 19.000 0.040 0.000 0.818 45 A HN 0.198 nan 8.150 nan 0.000 0.443 46 E N -0.365 119.861 120.200 0.042 0.000 2.077 46 E HA -0.139 4.149 4.350 -0.103 0.000 0.193 46 E C 1.872 178.507 176.600 0.058 0.000 0.989 46 E CA 1.200 57.623 56.400 0.038 0.000 0.800 46 E CB -0.290 29.412 29.700 0.005 0.000 0.746 46 E HN 0.709 nan 8.360 nan 0.000 0.452 47 I N 1.517 122.123 120.570 0.061 0.000 2.226 47 I HA -0.252 3.857 4.170 -0.103 0.000 0.245 47 I C 1.840 178.019 176.117 0.104 0.000 1.100 47 I CA 0.935 62.290 61.300 0.092 0.000 1.374 47 I CB -0.220 37.836 38.000 0.093 0.000 1.057 47 I HN 0.013 nan 8.210 nan 0.000 0.413 48 D N 0.541 120.998 120.400 0.095 0.000 2.149 48 D HA -0.144 4.435 4.640 -0.103 0.000 0.198 48 D C 2.326 178.687 176.300 0.102 0.000 0.990 48 D CA 1.160 55.216 54.000 0.094 0.000 0.839 48 D CB -0.168 40.676 40.800 0.074 0.000 0.948 48 D HN 0.154 nan 8.370 nan 0.000 0.460 49 V N 1.293 121.271 119.914 0.107 0.000 2.379 49 V HA -0.181 3.877 4.120 -0.103 0.000 0.245 49 V C 2.507 178.733 176.094 0.220 0.000 1.044 49 V CA 0.750 63.140 62.300 0.149 0.000 1.036 49 V CB -0.144 31.766 31.823 0.144 0.000 0.664 49 V HN 0.185 nan 8.190 nan 0.000 0.453 50 I N 0.759 121.422 120.570 0.155 0.000 2.194 50 I HA -0.228 3.881 4.170 -0.103 0.000 0.246 50 I C 2.207 178.407 176.117 0.138 0.000 1.093 50 I CA 2.347 63.714 61.300 0.112 0.000 1.355 50 I CB -0.660 37.390 38.000 0.083 0.000 1.046 50 I HN 0.442 nan 8.210 nan 0.000 0.413 51 I N -1.972 118.680 120.570 0.137 0.000 3.875 51 I HA 0.331 4.439 4.170 -0.103 0.000 0.329 51 I C 1.124 177.378 176.117 0.229 0.000 1.295 51 I CA -0.251 61.169 61.300 0.200 0.000 1.129 51 I CB -0.552 37.541 38.000 0.157 0.000 1.008 51 I HN -0.028 nan 8.210 nan 0.000 0.413 52 G N 1.357 110.256 108.800 0.165 0.000 2.606 52 G HA2 0.141 4.039 3.960 -0.103 0.000 0.252 52 G HA3 0.141 4.039 3.960 -0.103 0.000 0.252 52 G C 0.595 175.482 174.900 -0.022 0.000 1.206 52 G CA -0.432 44.705 45.100 0.061 0.000 0.861 52 G HN 0.122 nan 8.290 nan 0.000 0.561 53 K N -0.350 120.008 120.400 -0.071 0.000 2.155 53 K HA -0.046 4.213 4.320 -0.103 0.000 0.203 53 K C 0.495 177.020 176.600 -0.124 0.000 1.052 53 K CA 0.346 56.563 56.287 -0.117 0.000 0.948 53 K CB 0.095 32.537 32.500 -0.096 0.000 0.728 53 K HN 0.523 nan 8.250 nan 0.000 0.448 54 D N 1.617 121.931 120.400 -0.142 0.000 2.352 54 D HA 0.022 4.600 4.640 -0.103 0.000 0.245 54 D C -0.101 175.955 176.300 -0.406 0.000 1.224 54 D CA 0.022 53.900 54.000 -0.204 0.000 0.879 54 D CB 0.391 41.081 40.800 -0.183 0.000 1.057 54 D HN -0.051 nan 8.370 nan 0.000 0.491 55 R N 3.261 123.546 120.500 -0.358 0.000 2.696 55 R HA 0.179 4.457 4.340 -0.103 0.000 0.355 55 R C 0.146 176.208 176.300 -0.397 0.000 1.138 55 R CA -0.221 55.555 56.100 -0.540 0.000 1.059 55 R CB 0.811 31.097 30.300 -0.022 0.000 1.380 55 R HN 0.362 nan 8.270 nan 0.000 0.578 56 E N -0.645 119.318 120.200 -0.397 0.000 2.505 56 E HA 0.067 4.355 4.350 -0.103 0.000 0.212 56 E C 1.694 178.299 176.600 0.009 0.000 0.825 56 E CA 0.450 56.868 56.400 0.029 0.000 1.333 56 E CB 0.263 30.017 29.700 0.091 0.000 1.319 56 E HN 0.351 nan 8.360 nan 0.000 0.658 57 G N 2.022 110.706 108.800 -0.194 0.000 2.442 57 G HA2 -0.254 3.644 3.960 -0.103 0.000 0.219 57 G HA3 -0.254 3.644 3.960 -0.103 0.000 0.219 57 G C 1.363 176.272 174.900 0.014 0.000 1.141 57 G CA 1.100 46.157 45.100 -0.070 0.000 0.763 57 G HN 0.283 nan 8.290 nan 0.000 0.554 58 F N -0.110 119.799 119.950 -0.068 0.000 2.494 58 F HA 0.248 4.712 4.527 -0.105 0.000 0.298 58 F C 1.717 177.399 175.800 -0.196 0.000 1.106 58 F CA -0.822 57.085 58.000 -0.156 0.000 1.452 58 F CB -1.209 37.659 39.000 -0.220 0.000 1.085 58 F HN 0.082 nan 8.300 nan 0.000 0.569 59 F N 1.097 121.282 119.950 0.392 0.000 2.325 59 F HA -0.052 4.410 4.527 -0.109 0.000 0.299 59 F C 2.341 178.215 175.800 0.124 0.000 1.090 59 F CA 1.552 59.685 58.000 0.222 0.000 1.392 59 F CB -1.147 37.959 39.000 0.175 0.000 1.053 59 F HN -0.019 nan 8.300 nan 0.000 0.521 60 T N -1.073 113.640 114.554 0.266 0.000 2.894 60 T HA -0.061 4.228 4.350 -0.103 0.000 0.258 60 T C 1.449 176.220 174.700 0.118 0.000 1.043 60 T CA 1.229 63.424 62.100 0.158 0.000 1.141 60 T CB -0.282 68.654 68.868 0.114 0.000 0.873 60 T HN 0.266 nan 8.240 nan 0.000 0.449 61 N N 0.016 118.786 118.700 0.115 0.000 2.254 61 N HA 0.373 5.051 4.740 -0.103 0.000 0.190 61 N C 0.871 176.427 175.510 0.078 0.000 1.107 61 N CA 0.003 53.104 53.050 0.084 0.000 0.869 61 N CB 0.700 39.231 38.487 0.074 0.000 0.983 61 N HN 0.416 nan 8.380 nan 0.000 0.487 62 G N 1.093 109.943 108.800 0.085 0.000 2.749 62 G HA2 -0.183 3.715 3.960 -0.103 0.000 0.242 62 G HA3 -0.183 3.715 3.960 -0.103 0.000 0.242 62 G C -0.801 174.129 174.900 0.049 0.000 1.364 62 G CA 0.071 45.200 45.100 0.047 0.000 0.888 62 G HN 0.269 nan 8.290 nan 0.000 0.566 63 L N -3.577 117.656 121.223 0.016 0.000 2.491 63 L HA 0.978 5.256 4.340 -0.103 0.000 0.254 63 L C 0.315 177.200 176.870 0.025 0.000 1.048 63 L CA -0.199 54.658 54.840 0.029 0.000 0.855 63 L CB 1.411 43.475 42.059 0.008 0.000 1.466 63 L HN 1.628 nan 8.230 nan 0.000 0.409 64 T N -0.894 113.679 114.554 0.031 0.000 2.940 64 T HA 0.868 5.156 4.350 -0.103 0.000 0.288 64 T C -0.617 174.099 174.700 0.026 0.000 1.033 64 T CA -0.666 61.452 62.100 0.030 0.000 1.033 64 T CB 1.419 70.303 68.868 0.027 0.000 1.079 64 T HN 0.697 nan 8.240 nan 0.000 0.496 65 L N 1.706 122.950 121.223 0.035 0.000 2.441 65 L HA 0.583 4.861 4.340 -0.103 0.000 0.270 65 L C 1.060 177.954 176.870 0.040 0.000 0.973 65 L CA -0.765 54.088 54.840 0.021 0.000 0.842 65 L CB 1.695 43.803 42.059 0.080 0.000 1.239 65 L HN 1.184 nan 8.230 nan 0.000 0.406 66 G N 1.923 110.729 108.800 0.009 0.000 2.296 66 G HA2 -0.168 3.730 3.960 -0.103 0.000 0.282 66 G HA3 -0.168 3.730 3.960 -0.103 0.000 0.282 66 G C 1.003 175.910 174.900 0.010 0.000 1.014 66 G CA 0.780 45.888 45.100 0.013 0.000 0.812 66 G HN 1.413 nan 8.290 nan 0.000 0.508 67 G N -1.279 107.529 108.800 0.013 0.000 2.179 67 G HA2 -0.197 3.701 3.960 -0.103 0.000 0.260 67 G HA3 -0.197 3.701 3.960 -0.103 0.000 0.260 67 G C 0.481 175.392 174.900 0.017 0.000 0.977 67 G CA 1.190 46.299 45.100 0.015 0.000 0.641 67 G HN 1.685 nan 8.290 nan 0.000 0.533 68 K N 1.632 122.045 120.400 0.020 0.000 2.276 68 K HA 0.507 4.765 4.320 -0.103 0.000 0.283 68 K C 0.634 177.254 176.600 0.034 0.000 1.044 68 K CA -0.427 55.875 56.287 0.025 0.000 0.944 68 K CB 0.409 32.921 32.500 0.020 0.000 1.012 68 K HN 0.205 nan 8.250 nan 0.000 0.472 69 K N 3.482 123.901 120.400 0.032 0.000 2.368 69 K HA 0.188 4.446 4.320 -0.103 0.000 0.282 69 K C -0.683 175.940 176.600 0.037 0.000 1.035 69 K CA -0.353 55.953 56.287 0.032 0.000 0.973 69 K CB 0.491 33.007 32.500 0.027 0.000 0.957 69 K HN 0.601 nan 8.250 nan 0.000 0.474 70 C N 1.067 120.387 119.300 0.033 0.000 3.080 70 C HA 0.473 4.871 4.460 -0.103 0.000 0.307 70 C C -0.156 174.840 174.990 0.011 0.000 1.311 70 C CA -0.804 58.233 59.018 0.031 0.000 1.533 70 C CB 2.190 29.954 27.740 0.040 0.000 1.970 70 C HN 0.753 nan 8.230 nan 0.000 0.467 71 S N 0.215 115.919 115.700 0.007 0.000 2.578 71 S HA 0.680 5.088 4.470 -0.103 0.000 0.301 71 S C -0.786 173.785 174.600 -0.049 0.000 1.091 71 S CA -0.508 57.692 58.200 -0.000 0.000 1.032 71 S CB 1.537 64.757 63.200 0.034 0.000 1.064 71 S HN 0.502 nan 8.310 nan 0.000 0.508 72 V N 3.485 123.337 119.914 -0.103 0.000 2.350 72 V HA 0.300 4.359 4.120 -0.103 0.000 0.276 72 V C 0.829 176.960 176.094 0.061 0.000 1.028 72 V CA -0.240 61.930 62.300 -0.216 0.000 0.860 72 V CB 0.634 32.038 31.823 -0.698 0.000 0.990 72 V HN 0.859 nan 8.190 nan 0.000 0.453 73 I N 4.149 124.766 120.570 0.079 0.000 2.206 73 I HA 0.076 4.184 4.170 -0.103 0.000 0.239 73 I C 1.167 177.449 176.117 0.275 0.000 1.078 73 I CA 1.036 62.428 61.300 0.154 0.000 1.367 73 I CB 0.090 38.133 38.000 0.073 0.000 1.078 73 I HN 0.692 nan 8.210 nan 0.000 0.413 74 R N 0.604 121.228 120.500 0.206 0.000 2.739 74 R HA 0.542 4.820 4.340 -0.103 0.000 0.271 74 R C -1.877 174.532 176.300 0.182 0.000 1.010 74 R CA -0.782 55.477 56.100 0.266 0.000 0.897 74 R CB 1.854 32.232 30.300 0.130 0.000 1.236 74 R HN -0.144 nan 8.270 nan 0.000 0.466 75 D N 0.177 120.741 120.400 0.273 0.000 2.620 75 D HA 0.322 4.901 4.640 -0.103 0.000 0.252 75 D C -1.087 175.308 176.300 0.158 0.000 1.207 75 D CA -0.537 53.568 54.000 0.176 0.000 0.884 75 D CB 2.044 43.032 40.800 0.313 0.000 1.262 75 D HN 0.515 nan 8.370 nan 0.000 0.552 76 S N 3.165 118.907 115.700 0.070 0.000 2.809 76 S HA 0.090 4.498 4.470 -0.103 0.000 0.248 76 S C 1.126 175.722 174.600 -0.007 0.000 1.071 76 S CA -0.355 57.879 58.200 0.055 0.000 1.059 76 S CB 0.150 63.371 63.200 0.036 0.000 0.923 76 S HN 0.484 nan 8.310 nan 0.000 0.516 77 L N 0.650 121.840 121.223 -0.055 0.000 2.141 77 L HA 0.101 4.379 4.340 -0.103 0.000 0.209 77 L C 0.672 177.258 176.870 -0.474 0.000 1.094 77 L CA 1.906 56.576 54.840 -0.284 0.000 0.763 77 L CB -0.275 41.555 42.059 -0.381 0.000 0.908 77 L HN 0.453 nan 8.230 nan 0.000 0.437 78 Y N -2.019 118.287 120.300 0.011 0.000 2.607 78 Y HA 0.313 4.802 4.550 -0.100 0.000 0.266 78 Y C 0.221 176.137 175.900 0.028 0.000 1.178 78 Y CA -0.722 57.388 58.100 0.016 0.000 1.226 78 Y CB 0.229 38.703 38.460 0.023 0.000 1.144 78 Y HN -0.292 nan 8.280 nan 0.000 0.528 79 V N 1.461 121.435 119.914 0.099 0.000 2.368 79 V HA 0.028 4.087 4.120 -0.103 0.000 0.266 79 V C 0.591 176.721 176.094 0.060 0.000 1.045 79 V CA -0.274 62.074 62.300 0.080 0.000 0.899 79 V CB 1.020 32.881 31.823 0.064 0.000 1.006 79 V HN 0.292 nan 8.190 nan 0.000 0.470 80 D N 2.798 123.238 120.400 0.067 0.000 2.218 80 D HA -0.112 4.466 4.640 -0.103 0.000 0.204 80 D C 2.126 178.465 176.300 0.065 0.000 0.976 80 D CA 1.712 55.747 54.000 0.059 0.000 0.853 80 D CB 0.137 40.972 40.800 0.059 0.000 0.939 80 D HN 0.708 nan 8.370 nan 0.000 0.481 81 S N -0.852 114.892 115.700 0.073 0.000 2.607 81 S HA -0.029 4.379 4.470 -0.103 0.000 0.224 81 S C 1.067 175.769 174.600 0.169 0.000 0.969 81 S CA 0.364 58.625 58.200 0.102 0.000 0.927 81 S CB 0.604 63.845 63.200 0.069 0.000 0.772 81 S HN 0.096 nan 8.310 nan 0.000 0.533 82 D N -0.027 120.462 120.400 0.148 0.000 3.018 82 D HA 0.071 4.649 4.640 -0.103 0.000 0.198 82 D C 0.071 176.467 176.300 0.160 0.000 1.474 82 D CA 0.923 55.024 54.000 0.169 0.000 1.429 82 D CB 0.375 41.211 40.800 0.059 0.000 1.289 82 D HN 0.315 nan 8.370 nan 0.000 0.310 83 C N 1.859 121.174 119.300 0.025 0.000 4.350 83 C HA -0.063 4.335 4.460 -0.103 0.000 0.302 83 C C 0.558 175.486 174.990 -0.104 0.000 1.390 83 C CA 0.919 59.882 59.018 -0.091 0.000 2.016 83 C CB -3.167 24.504 27.740 -0.114 0.000 1.271 83 C HN 0.573 nan 8.230 nan 0.000 0.760 84 T N -2.559 111.956 114.554 -0.064 0.000 2.916 84 T HA 0.869 5.157 4.350 -0.103 0.000 0.292 84 T C -0.791 173.846 174.700 -0.105 0.000 1.064 84 T CA -0.891 61.157 62.100 -0.088 0.000 1.011 84 T CB 2.115 70.975 68.868 -0.012 0.000 1.152 84 T HN 0.342 nan 8.240 nan 0.000 0.510 85 M N 1.391 120.906 119.600 -0.141 0.000 2.518 85 M HA 0.487 4.905 4.480 -0.103 0.000 0.300 85 M C -1.562 174.676 176.300 -0.103 0.000 1.175 85 M CA -0.835 54.389 55.300 -0.128 0.000 0.890 85 M CB 2.513 34.986 32.600 -0.213 0.000 1.710 85 M HN 0.602 nan 8.290 nan 0.000 0.453 86 D N 2.786 123.149 120.400 -0.063 0.000 2.391 86 D HA 0.677 5.256 4.640 -0.103 0.000 0.245 86 D C -1.012 175.267 176.300 -0.035 0.000 1.069 86 D CA -0.086 53.897 54.000 -0.027 0.000 0.831 86 D CB 2.219 43.022 40.800 0.006 0.000 1.204 86 D HN 0.407 nan 8.370 nan 0.000 0.503 87 I N 0.881 121.444 120.570 -0.012 0.000 2.892 87 I HA 0.461 4.570 4.170 -0.103 0.000 0.306 87 I C -0.159 175.984 176.117 0.044 0.000 1.078 87 I CA -0.885 60.410 61.300 -0.008 0.000 1.032 87 I CB 2.781 40.778 38.000 -0.005 0.000 1.229 87 I HN -0.022 nan 8.210 nan 0.000 0.435 88 R N 1.734 122.259 120.500 0.042 0.000 2.574 88 R HA 0.462 4.740 4.340 -0.103 0.000 0.288 88 R C -0.840 175.495 176.300 0.059 0.000 1.004 88 R CA -0.491 55.644 56.100 0.058 0.000 0.895 88 R CB 1.863 32.185 30.300 0.036 0.000 1.191 88 R HN 0.806 nan 8.270 nan 0.000 0.444 89 T N 0.688 115.292 114.554 0.083 0.000 2.898 89 T HA 0.251 4.539 4.350 -0.103 0.000 0.301 89 T C -0.004 174.714 174.700 0.030 0.000 1.049 89 T CA -0.493 61.654 62.100 0.079 0.000 1.095 89 T CB 0.908 69.860 68.868 0.141 0.000 0.976 89 T HN 0.395 nan 8.240 nan 0.000 0.539 90 K N 1.335 121.751 120.400 0.027 0.000 2.110 90 K HA 0.576 4.834 4.320 -0.103 0.000 0.263 90 K C 0.076 176.676 176.600 0.001 0.000 0.975 90 K CA -0.751 55.542 56.287 0.009 0.000 0.895 90 K CB 1.614 34.124 32.500 0.017 0.000 1.060 90 K HN 0.900 nan 8.250 nan 0.000 0.448 91 S N 0.203 115.893 115.700 -0.016 0.000 2.697 91 S HA 0.304 4.713 4.470 -0.103 0.000 0.289 91 S C 0.163 174.756 174.600 -0.012 0.000 1.149 91 S CA -0.657 57.533 58.200 -0.017 0.000 0.850 91 S CB 2.615 65.787 63.200 -0.047 0.000 1.151 91 S HN 0.784 nan 8.310 nan 0.000 0.491 92 Q N -0.000 119.795 119.800 -0.009 0.000 2.303 92 Q HA 0.275 4.553 4.340 -0.103 0.000 0.175 92 Q C 0.668 176.668 176.000 0.001 0.000 0.643 92 Q CA 0.350 56.152 55.803 -0.003 0.000 0.871 92 Q CB 0.339 29.073 28.738 -0.006 0.000 1.206 92 Q HN 0.954 nan 8.270 nan 0.000 0.424 93 G N -0.578 108.221 108.800 -0.001 0.000 2.372 93 G HA2 0.439 4.337 3.960 -0.103 0.000 0.283 93 G HA3 0.439 4.337 3.960 -0.103 0.000 0.283 93 G C 0.638 175.532 174.900 -0.010 0.000 1.177 93 G CA 0.448 45.545 45.100 -0.006 0.000 0.842 93 G HN 0.634 nan 8.290 nan 0.000 0.503 94 G N 1.313 110.102 108.800 -0.017 0.000 2.217 94 G HA2 -0.264 3.634 3.960 -0.103 0.000 0.246 94 G HA3 -0.264 3.634 3.960 -0.103 0.000 0.246 94 G C 0.556 175.438 174.900 -0.029 0.000 0.990 94 G CA 0.628 45.715 45.100 -0.021 0.000 0.627 94 G HN 1.175 nan 8.290 nan 0.000 0.522 95 E N 2.037 122.220 120.200 -0.029 0.000 2.428 95 E HA 0.446 4.735 4.350 -0.103 0.000 0.257 95 E C -1.848 174.696 176.600 -0.093 0.000 1.197 95 E CA -0.928 55.450 56.400 -0.036 0.000 0.974 95 E CB 0.221 29.913 29.700 -0.012 0.000 0.976 95 E HN 0.277 nan 8.360 nan 0.000 0.463 96 P HA -0.019 nan 4.420 nan 0.000 0.269 96 P C -0.427 176.549 177.300 -0.539 0.000 1.215 96 P CA -0.087 62.827 63.100 -0.310 0.000 0.780 96 P CB 0.777 32.281 31.700 -0.326 0.000 0.898 97 T N -0.567 113.658 114.554 -0.550 0.000 2.945 97 T HA 0.639 4.927 4.350 -0.103 0.000 0.286 97 T C -0.909 173.328 174.700 -0.771 0.000 1.025 97 T CA -0.515 61.272 62.100 -0.521 0.000 1.039 97 T CB 0.741 69.488 68.868 -0.201 0.000 1.068 97 T HN 0.273 nan 8.240 nan 0.000 0.497 98 Y N -0.126 120.181 120.300 0.012 0.000 2.477 98 Y HA 0.490 4.977 4.550 -0.105 0.000 0.347 98 Y C 0.284 176.206 175.900 0.035 0.000 0.981 98 Y CA -1.394 56.716 58.100 0.016 0.000 1.033 98 Y CB 1.660 40.116 38.460 -0.007 0.000 1.245 98 Y HN 0.592 nan 8.280 nan 0.000 0.455 99 N N 1.076 119.894 118.700 0.197 0.000 2.530 99 N HA 0.519 5.197 4.740 -0.103 0.000 0.277 99 N C -1.194 174.416 175.510 0.166 0.000 1.168 99 N CA -0.217 52.920 53.050 0.145 0.000 0.979 99 N CB 1.876 40.435 38.487 0.121 0.000 1.141 99 N HN 0.329 nan 8.380 nan 0.000 0.459 100 V N 0.535 120.540 119.914 0.152 0.000 2.638 100 V HA 0.663 4.722 4.120 -0.103 0.000 0.306 100 V C -0.393 175.764 176.094 0.105 0.000 1.052 100 V CA -0.956 61.461 62.300 0.194 0.000 0.885 100 V CB 1.606 33.596 31.823 0.279 0.000 0.999 100 V HN 0.788 nan 8.190 nan 0.000 0.424 101 A N 4.282 127.152 122.820 0.083 0.000 2.342 101 A HA 0.934 5.192 4.320 -0.103 0.000 0.323 101 A C -0.921 176.589 177.584 -0.122 0.000 1.125 101 A CA -0.587 51.444 52.037 -0.009 0.000 0.785 101 A CB 1.700 20.707 19.000 0.011 0.000 1.221 101 A HN 0.737 nan 8.150 nan 0.000 0.463 102 V N 1.246 121.012 119.914 -0.247 0.000 2.540 102 V HA 0.780 4.838 4.120 -0.103 0.000 0.302 102 V C 0.589 176.468 176.094 -0.358 0.000 1.035 102 V CA -0.165 61.828 62.300 -0.512 0.000 0.873 102 V CB 1.766 33.181 31.823 -0.680 0.000 0.992 102 V HN 1.211 nan 8.190 nan 0.000 0.428 103 G N 2.835 111.414 108.800 -0.369 0.000 2.495 103 G HA2 0.673 4.571 3.960 -0.103 0.000 0.318 103 G HA3 0.673 4.571 3.960 -0.103 0.000 0.318 103 G C -1.062 173.648 174.900 -0.316 0.000 1.257 103 G CA -0.847 44.101 45.100 -0.253 0.000 0.962 103 G HN 0.652 nan 8.290 nan 0.000 0.483 104 R N 1.680 122.002 120.500 -0.297 0.000 2.310 104 R HA 0.650 4.928 4.340 -0.103 0.000 0.324 104 R C 0.346 176.545 176.300 -0.169 0.000 0.955 104 R CA -0.381 55.518 56.100 -0.334 0.000 0.830 104 R CB 1.040 31.045 30.300 -0.492 0.000 1.154 104 R HN 0.646 nan 8.270 nan 0.000 0.458 105 A N 2.694 125.473 122.820 -0.067 0.000 2.450 105 A HA 0.460 4.718 4.320 -0.103 0.000 0.281 105 A C 1.228 178.891 177.584 0.132 0.000 1.372 105 A CA -0.004 52.041 52.037 0.014 0.000 0.886 105 A CB -0.145 18.866 19.000 0.020 0.000 1.462 105 A HN 0.859 nan 8.150 nan 0.000 0.514 106 G N -0.947 107.899 108.800 0.078 0.000 2.422 106 G HA2 -0.089 3.810 3.960 -0.103 0.000 0.218 106 G HA3 -0.089 3.810 3.960 -0.103 0.000 0.218 106 G C 1.221 176.086 174.900 -0.059 0.000 1.146 106 G CA 1.272 46.399 45.100 0.046 0.000 0.769 106 G HN 0.875 nan 8.290 nan 0.000 0.547 107 R N -1.107 119.330 120.500 -0.105 0.000 2.526 107 R HA 0.329 4.607 4.340 -0.103 0.000 0.346 107 R C -0.041 176.036 176.300 -0.372 0.000 0.926 107 R CA 0.219 56.071 56.100 -0.413 0.000 1.147 107 R CB -0.001 30.185 30.300 -0.191 0.000 1.629 107 R HN 0.346 nan 8.270 nan 0.000 0.516 108 V N -0.847 118.998 119.914 -0.115 0.000 3.001 108 V HA 0.661 4.720 4.120 -0.103 0.000 0.314 108 V C -0.646 175.424 176.094 -0.039 0.000 1.099 108 V CA -1.220 60.926 62.300 -0.256 0.000 0.989 108 V CB 2.244 33.611 31.823 -0.761 0.000 1.040 108 V HN 0.040 nan 8.190 nan 0.000 0.434 109 L N 2.454 123.568 121.223 -0.181 0.000 2.325 109 L HA 0.708 4.986 4.340 -0.103 0.000 0.278 109 L C -0.595 176.117 176.870 -0.264 0.000 1.023 109 L CA -0.918 53.739 54.840 -0.305 0.000 0.811 109 L CB 2.003 43.850 42.059 -0.353 0.000 1.249 109 L HN 0.545 nan 8.230 nan 0.000 0.431 110 V N 2.706 122.434 119.914 -0.310 0.000 2.394 110 V HA 0.409 4.467 4.120 -0.103 0.000 0.282 110 V C -0.543 175.322 176.094 -0.382 0.000 1.031 110 V CA -0.336 61.860 62.300 -0.175 0.000 0.881 110 V CB 1.203 32.988 31.823 -0.063 0.000 0.982 110 V HN 0.364 nan 8.190 nan 0.000 0.451 111 F N 4.063 123.863 119.950 -0.250 0.000 2.495 111 F HA 0.755 5.224 4.527 -0.095 0.000 0.327 111 F C 0.048 175.777 175.800 -0.118 0.000 1.103 111 F CA -0.777 56.992 58.000 -0.386 0.000 0.949 111 F CB 2.233 40.593 39.000 -1.066 0.000 1.142 111 F HN 0.400 nan 8.300 nan 0.000 0.457 112 V N 1.754 121.794 119.914 0.210 0.000 2.876 112 V HA 0.668 4.726 4.120 -0.103 0.000 0.312 112 V C -0.944 175.386 176.094 0.395 0.000 1.085 112 V CA -0.911 61.583 62.300 0.323 0.000 0.945 112 V CB 2.017 33.928 31.823 0.147 0.000 1.017 112 V HN 0.871 nan 8.190 nan 0.000 0.428 113 M N 3.544 123.334 119.600 0.317 0.000 2.243 113 M HA 0.725 5.143 4.480 -0.103 0.000 0.324 113 M C 0.379 176.708 176.300 0.049 0.000 1.031 113 M CA -0.224 55.165 55.300 0.149 0.000 0.949 113 M CB 1.482 34.016 32.600 -0.109 0.000 1.615 113 M HN 1.170 nan 8.290 nan 0.000 0.430 114 G N 4.044 112.895 108.800 0.085 0.000 2.544 114 G HA2 0.231 4.129 3.960 -0.103 0.000 0.242 114 G HA3 0.231 4.129 3.960 -0.103 0.000 0.242 114 G C -0.446 174.475 174.900 0.035 0.000 1.247 114 G CA -0.510 44.632 45.100 0.071 0.000 0.840 114 G HN 0.772 nan 8.290 nan 0.000 0.578 115 K N 0.039 120.450 120.400 0.018 0.000 2.136 115 K HA 0.103 4.361 4.320 -0.103 0.000 0.237 115 K C 0.565 177.272 176.600 0.178 0.000 1.048 115 K CA -0.286 56.012 56.287 0.018 0.000 0.880 115 K CB 0.635 33.134 32.500 -0.003 0.000 1.105 115 K HN 0.642 nan 8.250 nan 0.000 0.507 116 E N 0.002 120.341 120.200 0.231 0.000 2.465 116 E HA -0.058 4.230 4.350 -0.103 0.000 0.260 116 E C 0.508 177.166 176.600 0.097 0.000 0.980 116 E CA 0.813 57.359 56.400 0.244 0.000 0.927 116 E CB 0.044 29.864 29.700 0.200 0.000 0.934 116 E HN 0.719 nan 8.360 nan 0.000 0.459 117 G N 2.859 111.699 108.800 0.067 0.000 2.168 117 G HA2 -0.274 3.624 3.960 -0.103 0.000 0.263 117 G HA3 -0.274 3.624 3.960 -0.103 0.000 0.263 117 G C 0.167 175.034 174.900 -0.054 0.000 0.977 117 G CA 0.236 45.345 45.100 0.016 0.000 0.659 117 G HN 0.492 nan 8.290 nan 0.000 0.533 118 V N 3.144 123.058 119.914 0.001 0.000 2.455 118 V HA 0.340 4.398 4.120 -0.103 0.000 0.273 118 V C 0.990 177.112 176.094 0.046 0.000 1.045 118 V CA -1.021 61.253 62.300 -0.044 0.000 0.976 118 V CB 0.671 32.499 31.823 0.009 0.000 0.993 118 V HN 0.342 nan 8.190 nan 0.000 0.475 119 H N 3.367 122.455 119.070 0.029 0.000 2.757 119 H HA 0.131 4.624 4.556 -0.105 0.000 0.370 119 H C 1.414 176.759 175.328 0.028 0.000 1.172 119 H CA 0.335 56.398 56.048 0.024 0.000 1.426 119 H CB 0.746 30.517 29.762 0.014 0.000 1.438 119 H HN 0.694 nan 8.280 nan 0.000 0.612 120 G N 1.122 110.018 108.800 0.159 0.000 2.422 120 G HA2 -0.204 3.695 3.960 -0.103 0.000 0.218 120 G HA3 -0.204 3.695 3.960 -0.103 0.000 0.218 120 G C 1.765 176.705 174.900 0.068 0.000 1.140 120 G CA 0.659 45.813 45.100 0.090 0.000 0.775 120 G HN 0.682 nan 8.290 nan 0.000 0.545 121 G N 0.895 109.736 108.800 0.070 0.000 2.446 121 G HA2 0.015 3.913 3.960 -0.103 0.000 0.217 121 G HA3 0.015 3.913 3.960 -0.103 0.000 0.217 121 G C 1.749 176.673 174.900 0.039 0.000 1.168 121 G CA 1.387 46.512 45.100 0.041 0.000 0.771 121 G HN 0.551 nan 8.290 nan 0.000 0.551 122 G N 0.629 109.464 108.800 0.057 0.000 2.403 122 G HA2 -0.053 3.845 3.960 -0.103 0.000 0.216 122 G HA3 -0.053 3.845 3.960 -0.103 0.000 0.216 122 G C 1.824 176.750 174.900 0.043 0.000 1.154 122 G CA 0.588 45.714 45.100 0.043 0.000 0.784 122 G HN 0.411 nan 8.290 nan 0.000 0.538 123 L N 0.731 121.985 121.223 0.052 0.000 2.042 123 L HA -0.167 4.111 4.340 -0.103 0.000 0.210 123 L C 2.750 179.649 176.870 0.048 0.000 1.076 123 L CA 1.318 56.190 54.840 0.053 0.000 0.749 123 L CB -0.519 41.580 42.059 0.067 0.000 0.893 123 L HN 0.277 nan 8.230 nan 0.000 0.432 124 N N 0.977 119.701 118.700 0.040 0.000 2.084 124 N HA -0.252 4.426 4.740 -0.103 0.000 0.190 124 N C 1.928 177.473 175.510 0.058 0.000 1.030 124 N CA 1.719 54.788 53.050 0.032 0.000 0.849 124 N CB 0.088 38.580 38.487 0.010 0.000 1.012 124 N HN 0.159 nan 8.380 nan 0.000 0.423 125 K N 1.513 121.940 120.400 0.045 0.000 2.097 125 K HA -0.062 4.197 4.320 -0.103 0.000 0.206 125 K C 1.905 178.585 176.600 0.133 0.000 1.049 125 K CA 1.402 57.732 56.287 0.071 0.000 0.933 125 K CB -0.105 32.414 32.500 0.032 0.000 0.717 125 K HN 0.156 nan 8.250 nan 0.000 0.442 126 K N -0.210 120.242 120.400 0.087 0.000 2.057 126 K HA -0.056 4.202 4.320 -0.103 0.000 0.207 126 K C 2.150 178.800 176.600 0.083 0.000 1.049 126 K CA 1.289 57.622 56.287 0.076 0.000 0.931 126 K CB -0.261 32.265 32.500 0.044 0.000 0.714 126 K HN 0.253 nan 8.250 nan 0.000 0.440 127 A N 0.752 123.615 122.820 0.073 0.000 1.930 127 A HA -0.196 4.062 4.320 -0.103 0.000 0.217 127 A C 2.063 179.686 177.584 0.065 0.000 1.175 127 A CA 1.217 53.279 52.037 0.042 0.000 0.627 127 A CB -0.720 18.271 19.000 -0.014 0.000 0.815 127 A HN 0.450 nan 8.150 nan 0.000 0.443 128 Y N 0.596 120.886 120.300 -0.017 0.000 2.145 128 Y HA -0.182 4.371 4.550 0.005 0.000 0.286 128 Y C 2.852 178.767 175.900 0.026 0.000 1.145 128 Y CA 1.956 60.049 58.100 -0.011 0.000 1.148 128 Y CB -0.464 37.990 38.460 -0.010 0.000 0.981 128 Y HN 0.305 nan 8.280 nan 0.000 0.507 129 S N -0.038 115.732 115.700 0.117 0.000 2.355 129 S HA -0.221 4.187 4.470 -0.103 0.000 0.222 129 S C 2.045 176.676 174.600 0.052 0.000 1.031 129 S CA 1.663 59.893 58.200 0.049 0.000 0.993 129 S CB -0.402 62.877 63.200 0.131 0.000 0.859 129 S HN 0.613 nan 8.310 nan 0.000 0.453 130 M N 1.033 120.696 119.600 0.105 0.000 2.080 130 M HA -0.109 4.309 4.480 -0.103 0.000 0.260 130 M C 2.492 178.895 176.300 0.171 0.000 1.068 130 M CA 1.673 57.104 55.300 0.219 0.000 1.109 130 M CB -0.626 32.108 32.600 0.223 0.000 1.342 130 M HN 0.498 nan 8.290 nan 0.000 0.405 131 A N 0.388 123.220 122.820 0.020 0.000 1.883 131 A HA -0.207 4.051 4.320 -0.103 0.000 0.217 131 A C 2.150 179.696 177.584 -0.064 0.000 1.186 131 A CA 1.857 53.865 52.037 -0.048 0.000 0.624 131 A CB -0.616 18.304 19.000 -0.133 0.000 0.822 131 A HN 0.419 nan 8.150 nan 0.000 0.444 132 K N -1.833 118.480 120.400 -0.144 0.000 2.026 132 K HA -0.180 4.079 4.320 -0.103 0.000 0.208 132 K C 2.017 178.612 176.600 -0.008 0.000 1.048 132 K CA 1.758 57.959 56.287 -0.142 0.000 0.929 132 K CB -0.441 31.913 32.500 -0.243 0.000 0.713 132 K HN 0.620 nan 8.250 nan 0.000 0.439 133 Y N 1.991 122.268 120.300 -0.038 0.000 2.128 133 Y HA -0.216 4.270 4.550 -0.107 0.000 0.284 133 Y C 1.804 177.719 175.900 0.025 0.000 1.154 133 Y CA 1.434 59.539 58.100 0.010 0.000 1.149 133 Y CB -0.377 38.116 38.460 0.054 0.000 0.976 133 Y HN -0.040 nan 8.280 nan 0.000 0.505 134 L N -0.422 120.745 121.223 -0.094 0.000 2.093 134 L HA -0.182 4.096 4.340 -0.103 0.000 0.208 134 L C 2.687 179.546 176.870 -0.018 0.000 1.085 134 L CA 1.289 56.070 54.840 -0.098 0.000 0.755 134 L CB -0.557 41.551 42.059 0.082 0.000 0.904 134 L HN 0.144 nan 8.230 nan 0.000 0.435 135 R N 0.223 120.701 120.500 -0.036 0.000 2.083 135 R HA -0.182 4.096 4.340 -0.103 0.000 0.237 135 R C 1.896 178.147 176.300 -0.081 0.000 1.137 135 R CA 1.807 57.882 56.100 -0.043 0.000 0.951 135 R CB -0.261 30.010 30.300 -0.049 0.000 0.851 135 R HN 0.292 nan 8.270 nan 0.000 0.434 136 D N -0.324 120.014 120.400 -0.103 0.000 2.221 136 D HA -0.092 4.486 4.640 -0.103 0.000 0.204 136 D C 1.404 177.613 176.300 -0.152 0.000 0.982 136 D CA 1.237 55.172 54.000 -0.108 0.000 0.857 136 D CB -0.022 40.729 40.800 -0.081 0.000 0.934 136 D HN 0.086 nan 8.370 nan 0.000 0.475 137 S N -1.441 114.134 115.700 -0.209 0.000 2.593 137 S HA 0.306 4.714 4.470 -0.103 0.000 0.217 137 S C 1.542 176.011 174.600 -0.218 0.000 0.966 137 S CA 0.500 58.593 58.200 -0.179 0.000 0.914 137 S CB 0.968 64.042 63.200 -0.209 0.000 0.776 137 S HN 0.424 nan 8.310 nan 0.000 0.523 138 G N 0.546 109.188 108.800 -0.264 0.000 2.163 138 G HA2 -0.196 3.702 3.960 -0.103 0.000 0.213 138 G HA3 -0.196 3.702 3.960 -0.103 0.000 0.213 138 G C -0.052 174.481 174.900 -0.611 0.000 0.991 138 G CA -0.489 44.341 45.100 -0.451 0.000 0.653 138 G HN 0.422 nan 8.290 nan 0.000 0.518 139 F N 0.000 119.951 119.950 0.001 0.000 2.286 139 F HA 0.000 4.464 4.527 -0.105 0.000 0.279 139 F CA 0.000 58.010 58.000 0.016 0.000 1.383 139 F CB 0.000 39.075 39.000 0.125 0.000 1.145 139 F HN 0.000 nan 8.300 nan 0.000 0.574