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 1n63_1_A DATA FIRST_RESID 3 DATA SEQUENCE KAHIELTING HPVEALVEPR TLLIHFIREQ QNLTGAHIGC DTSHCGACTV DATA SEQUENCE DLDGMSVKSC TMFAVQANGA SITTIEGMAA PDGTLSALQE GFRMMHGLQC DATA SEQUENCE GYCTPGMIMR SHRLLQENPS PTEAEIRFGI GGNLCRCTGY QNIVKAIQYA DATA SEQUENCE AAKINGVPFE 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.607 176.600 0.011 0.000 0.988 3 K CA 0.000 56.290 56.287 0.005 0.000 0.838 3 K CB 0.000 32.512 32.500 0.019 0.000 1.064 4 A N 1.060 123.882 122.820 0.004 0.000 2.303 4 A HA 0.483 4.803 4.320 -0.000 0.000 0.317 4 A C -1.108 176.507 177.584 0.052 0.000 1.149 4 A CA -0.200 51.846 52.037 0.015 0.000 0.822 4 A CB 0.456 19.440 19.000 -0.027 0.000 1.131 4 A HN 0.721 nan 8.150 nan 0.000 0.493 5 H N 1.765 120.815 119.070 -0.034 0.000 2.552 5 H HA 0.607 5.163 4.556 -0.000 0.000 0.311 5 H C -0.460 174.844 175.328 -0.039 0.000 1.071 5 H CA -0.491 55.541 56.048 -0.027 0.000 1.307 5 H CB 0.477 30.230 29.762 -0.014 0.000 1.416 5 H HN 0.643 nan 8.280 nan 0.000 0.464 6 I N 1.282 121.617 120.570 -0.393 0.000 2.689 6 I HA 0.603 4.773 4.170 -0.000 0.000 0.299 6 I C -1.111 174.769 176.117 -0.396 0.000 1.059 6 I CA -0.911 60.158 61.300 -0.386 0.000 1.055 6 I CB 2.638 40.473 38.000 -0.275 0.000 1.243 6 I HN 0.535 nan 8.210 nan 0.000 0.425 7 E N 6.095 126.123 120.200 -0.287 0.000 2.256 7 E HA 0.737 5.087 4.350 -0.000 0.000 0.268 7 E C -1.194 175.363 176.600 -0.072 0.000 0.877 7 E CA -0.736 55.574 56.400 -0.150 0.000 0.757 7 E CB 2.994 32.616 29.700 -0.130 0.000 1.183 7 E HN 0.715 nan 8.360 nan 0.000 0.418 8 L N -1.449 119.767 121.223 -0.012 0.000 2.816 8 L HA 0.736 5.076 4.340 -0.000 0.000 0.262 8 L C -1.038 175.857 176.870 0.041 0.000 1.106 8 L CA -0.924 53.922 54.840 0.011 0.000 0.973 8 L CB 2.149 44.217 42.059 0.016 0.000 1.570 8 L HN 0.260 nan 8.230 nan 0.000 0.379 9 T N 1.439 116.018 114.554 0.042 0.000 2.841 9 T HA 0.731 5.081 4.350 -0.000 0.000 0.285 9 T C -0.571 174.160 174.700 0.052 0.000 0.991 9 T CA -0.127 62.001 62.100 0.047 0.000 0.966 9 T CB 1.383 70.264 68.868 0.022 0.000 0.962 9 T HN 0.463 nan 8.240 nan 0.000 0.438 10 I N 3.169 123.781 120.570 0.070 0.000 2.447 10 I HA 0.334 4.504 4.170 -0.000 0.000 0.287 10 I C -0.237 175.915 176.117 0.058 0.000 1.023 10 I CA -0.949 60.388 61.300 0.061 0.000 1.083 10 I CB 1.451 39.495 38.000 0.072 0.000 1.245 10 I HN 0.594 nan 8.210 nan 0.000 0.434 11 N N 4.889 123.589 118.700 0.001 0.000 2.735 11 N HA -0.198 4.542 4.740 -0.000 0.000 0.248 11 N C 0.931 176.317 175.510 -0.206 0.000 1.083 11 N CA 1.338 54.358 53.050 -0.049 0.000 0.703 11 N CB -1.016 37.484 38.487 0.021 0.000 1.005 11 N HN 1.202 nan 8.380 nan 0.000 0.550 12 G N -1.694 107.003 108.800 -0.170 0.000 2.179 12 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.260 12 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.260 12 G C -0.145 174.604 174.900 -0.252 0.000 0.977 12 G CA 0.799 45.754 45.100 -0.242 0.000 0.641 12 G HN 0.761 nan 8.290 nan 0.000 0.533 13 H N 0.988 120.058 119.070 -0.000 0.000 2.457 13 H HA 0.517 5.073 4.556 -0.000 0.000 0.335 13 H C -2.390 172.945 175.328 0.011 0.000 1.115 13 H CA -2.023 54.027 56.048 0.003 0.000 1.219 13 H CB 1.608 31.369 29.762 -0.002 0.000 1.471 13 H HN 0.095 nan 8.280 nan 0.000 0.491 14 P HA 0.019 nan 4.420 nan 0.000 0.268 14 P C -0.841 176.512 177.300 0.089 0.000 1.205 14 P CA -0.032 63.122 63.100 0.090 0.000 0.771 14 P CB 0.779 32.520 31.700 0.068 0.000 0.858 15 V N 2.873 122.837 119.914 0.083 0.000 2.638 15 V HA 0.428 4.548 4.120 -0.000 0.000 0.306 15 V C -0.192 175.955 176.094 0.088 0.000 1.052 15 V CA -0.460 61.898 62.300 0.097 0.000 0.885 15 V CB 1.887 33.796 31.823 0.143 0.000 0.999 15 V HN 0.526 nan 8.190 nan 0.000 0.424 16 E N 3.054 123.312 120.200 0.096 0.000 2.256 16 E HA 0.831 5.181 4.350 -0.000 0.000 0.268 16 E C -1.001 175.677 176.600 0.130 0.000 0.877 16 E CA -0.445 56.004 56.400 0.082 0.000 0.757 16 E CB 2.146 31.913 29.700 0.113 0.000 1.183 16 E HN 0.962 nan 8.360 nan 0.000 0.418 17 A N 4.001 126.889 122.820 0.113 0.000 2.609 17 A HA 0.613 4.933 4.320 -0.000 0.000 0.291 17 A C -1.792 175.862 177.584 0.117 0.000 1.096 17 A CA -0.742 51.394 52.037 0.165 0.000 0.684 17 A CB 1.157 20.355 19.000 0.330 0.000 1.282 17 A HN 0.575 nan 8.150 nan 0.000 0.412 18 L N 1.374 122.676 121.223 0.131 0.000 2.296 18 L HA 0.716 5.056 4.340 -0.000 0.000 0.286 18 L C -0.405 176.506 176.870 0.068 0.000 1.023 18 L CA -0.985 53.910 54.840 0.091 0.000 0.812 18 L CB 1.622 43.735 42.059 0.090 0.000 1.223 18 L HN 0.725 nan 8.230 nan 0.000 0.421 19 V N -0.958 118.961 119.914 0.008 0.000 2.962 19 V HA 0.569 4.689 4.120 -0.000 0.000 0.313 19 V C -0.419 175.672 176.094 -0.006 0.000 1.099 19 V CA -0.974 61.324 62.300 -0.003 0.000 0.971 19 V CB 2.152 33.907 31.823 -0.113 0.000 1.028 19 V HN 0.574 nan 8.190 nan 0.000 0.430 20 E N 2.918 123.125 120.200 0.011 0.000 2.366 20 E HA 0.287 4.637 4.350 -0.000 0.000 0.266 20 E C -1.918 174.658 176.600 -0.039 0.000 1.051 20 E CA -1.839 54.556 56.400 -0.010 0.000 0.884 20 E CB 1.551 31.254 29.700 0.005 0.000 1.006 20 E HN 0.536 nan 8.360 nan 0.000 0.417 21 P HA -0.179 nan 4.420 nan 0.000 0.216 21 P C 1.086 178.223 177.300 -0.272 0.000 1.150 21 P CA 1.624 64.621 63.100 -0.170 0.000 0.837 21 P CB 0.119 31.700 31.700 -0.198 0.000 0.786 22 R N -1.499 118.878 120.500 -0.205 0.000 2.307 22 R HA 0.083 4.423 4.340 -0.000 0.000 0.199 22 R C 0.108 176.541 176.300 0.222 0.000 1.000 22 R CA 0.456 56.463 56.100 -0.155 0.000 1.023 22 R CB -1.328 28.934 30.300 -0.064 0.000 0.908 22 R HN -0.052 nan 8.270 nan 0.000 0.473 23 T N 2.854 117.517 114.554 0.182 0.000 2.829 23 T HA 0.134 4.484 4.350 -0.000 0.000 0.293 23 T C 0.295 175.205 174.700 0.350 0.000 0.970 23 T CA -0.113 62.139 62.100 0.254 0.000 1.168 23 T CB 0.440 69.419 68.868 0.185 0.000 0.911 23 T HN 0.145 nan 8.240 nan 0.000 0.535 24 L N 3.858 125.284 121.223 0.338 0.000 2.506 24 L HA 0.042 4.382 4.340 -0.000 0.000 0.281 24 L C 1.823 178.773 176.870 0.133 0.000 1.228 24 L CA -0.580 54.354 54.840 0.156 0.000 0.850 24 L CB 0.106 42.183 42.059 0.030 0.000 1.110 24 L HN 0.539 nan 8.230 nan 0.000 0.496 25 L N 3.151 124.402 121.223 0.047 0.000 2.083 25 L HA -0.204 4.136 4.340 -0.000 0.000 0.209 25 L C 2.002 178.928 176.870 0.093 0.000 1.083 25 L CA 1.675 56.573 54.840 0.096 0.000 0.752 25 L CB -0.500 41.579 42.059 0.033 0.000 0.899 25 L HN 0.670 nan 8.230 nan 0.000 0.433 26 I N -0.679 119.862 120.570 -0.048 0.000 2.208 26 I HA -0.320 3.850 4.170 -0.000 0.000 0.245 26 I C 2.459 178.541 176.117 -0.059 0.000 1.097 26 I CA 1.755 62.986 61.300 -0.115 0.000 1.363 26 I CB -0.609 37.248 38.000 -0.237 0.000 1.051 26 I HN 0.407 nan 8.210 nan 0.000 0.413 27 H N -0.931 118.191 119.070 0.087 0.000 2.395 27 H HA -0.128 4.428 4.556 -0.000 0.000 0.299 27 H C 2.051 177.453 175.328 0.123 0.000 1.070 27 H CA 1.704 57.806 56.048 0.090 0.000 1.356 27 H CB -0.786 29.034 29.762 0.096 0.000 1.401 27 H HN 0.441 nan 8.280 nan 0.000 0.524 28 F N 1.651 121.679 119.950 0.129 0.000 2.102 28 F HA -0.154 4.373 4.527 -0.000 0.000 0.298 28 F C 2.341 178.168 175.800 0.045 0.000 1.105 28 F CA 0.987 59.032 58.000 0.076 0.000 1.239 28 F CB -0.641 38.394 39.000 0.058 0.000 0.991 28 F HN -0.043 nan 8.300 nan 0.000 0.474 29 I N 0.070 120.617 120.570 -0.039 0.000 2.179 29 I HA -0.306 3.864 4.170 -0.000 0.000 0.242 29 I C 2.627 178.648 176.117 -0.159 0.000 1.088 29 I CA 1.559 62.753 61.300 -0.177 0.000 1.357 29 I CB -0.460 37.513 38.000 -0.045 0.000 1.051 29 I HN 0.097 nan 8.210 nan 0.000 0.409 30 R N 0.187 120.652 120.500 -0.058 0.000 2.057 30 R HA -0.089 4.251 4.340 -0.000 0.000 0.229 30 R C 2.280 178.564 176.300 -0.027 0.000 1.136 30 R CA 1.058 57.143 56.100 -0.025 0.000 0.952 30 R CB -0.116 30.209 30.300 0.042 0.000 0.848 30 R HN 0.307 nan 8.270 nan 0.000 0.430 31 E N 0.485 120.689 120.200 0.007 0.000 2.102 31 E HA -0.086 4.264 4.350 -0.000 0.000 0.190 31 E C 2.017 178.595 176.600 -0.037 0.000 0.971 31 E CA 1.041 57.448 56.400 0.012 0.000 0.821 31 E CB 0.160 29.894 29.700 0.057 0.000 0.777 31 E HN 0.420 nan 8.360 nan 0.000 0.460 32 Q N -0.011 119.730 119.800 -0.098 0.000 2.226 32 Q HA 0.031 4.371 4.340 -0.000 0.000 0.199 32 Q C 1.932 177.783 176.000 -0.249 0.000 0.945 32 Q CA 0.549 56.265 55.803 -0.144 0.000 0.861 32 Q CB 0.261 28.938 28.738 -0.102 0.000 0.953 32 Q HN 0.086 nan 8.270 nan 0.000 0.490 33 Q N 0.437 119.992 119.800 -0.409 0.000 2.424 33 Q HA 0.044 4.384 4.340 -0.000 0.000 0.204 33 Q C -0.164 175.725 176.000 -0.185 0.000 0.933 33 Q CA 0.327 55.929 55.803 -0.335 0.000 0.929 33 Q CB 0.116 28.584 28.738 -0.450 0.000 1.037 33 Q HN 0.446 nan 8.270 nan 0.000 0.511 34 N N 0.065 118.679 118.700 -0.144 0.000 2.714 34 N HA -0.183 4.557 4.740 -0.000 0.000 0.250 34 N C -0.936 174.525 175.510 -0.082 0.000 1.117 34 N CA -0.010 52.988 53.050 -0.087 0.000 0.719 34 N CB -1.339 37.108 38.487 -0.067 0.000 1.081 34 N HN 0.183 nan 8.380 nan 0.000 0.557 35 L N 1.418 122.579 121.223 -0.103 0.000 2.389 35 L HA 0.183 4.523 4.340 -0.000 0.000 0.265 35 L C 1.437 178.253 176.870 -0.091 0.000 1.167 35 L CA -0.121 54.663 54.840 -0.094 0.000 1.045 35 L CB 0.112 42.109 42.059 -0.104 0.000 1.351 35 L HN 0.210 nan 8.230 nan 0.000 0.419 36 T N -3.536 110.977 114.554 -0.069 0.000 3.188 36 T HA 0.047 4.397 4.350 -0.000 0.000 0.250 36 T C 1.723 176.356 174.700 -0.111 0.000 1.077 36 T CA 0.296 62.368 62.100 -0.046 0.000 0.967 36 T CB 0.503 69.378 68.868 0.011 0.000 1.006 36 T HN 0.554 nan 8.240 nan 0.000 0.552 37 G N 1.888 110.576 108.800 -0.187 0.000 2.404 37 G HA2 0.224 4.184 3.960 -0.000 0.000 0.215 37 G HA3 0.224 4.184 3.960 -0.000 0.000 0.215 37 G C 0.850 175.342 174.900 -0.679 0.000 1.174 37 G CA 0.142 45.036 45.100 -0.343 0.000 0.780 37 G HN 0.845 nan 8.290 nan 0.000 0.537 38 A N 0.113 122.673 122.820 -0.433 0.000 2.511 38 A HA 0.494 4.814 4.320 -0.000 0.000 0.242 38 A C -0.314 177.015 177.584 -0.424 0.000 1.069 38 A CA 0.066 51.860 52.037 -0.406 0.000 0.763 38 A CB -0.098 18.774 19.000 -0.213 0.000 1.001 38 A HN 0.617 nan 8.150 nan 0.000 0.498 39 H N -0.068 118.851 119.070 -0.252 0.000 2.771 39 H HA 0.605 5.161 4.556 -0.000 0.000 0.367 39 H C -0.905 174.317 175.328 -0.176 0.000 1.172 39 H CA -0.853 54.997 56.048 -0.330 0.000 1.186 39 H CB 1.832 31.049 29.762 -0.908 0.000 1.790 39 H HN 0.554 nan 8.280 nan 0.000 0.556 40 I N 1.321 121.952 120.570 0.101 0.000 2.330 40 I HA 0.230 4.400 4.170 -0.000 0.000 0.289 40 I C 0.755 177.005 176.117 0.223 0.000 1.001 40 I CA 0.062 61.429 61.300 0.110 0.000 1.193 40 I CB 1.579 39.637 38.000 0.097 0.000 1.345 40 I HN 0.881 nan 8.210 nan 0.000 0.461 41 G N 4.884 113.794 108.800 0.183 0.000 3.062 41 G HA2 0.241 4.201 3.960 -0.000 0.000 0.228 41 G HA3 0.241 4.201 3.960 -0.000 0.000 0.228 41 G C 0.145 175.120 174.900 0.125 0.000 1.094 41 G CA 0.252 45.479 45.100 0.211 0.000 0.782 41 G HN 0.698 nan 8.290 nan 0.000 0.541 42 C N -0.971 118.389 119.300 0.100 0.000 3.314 42 C HA 0.712 5.172 4.460 -0.000 0.000 0.344 42 C C -0.704 174.330 174.990 0.072 0.000 1.461 42 C CA -0.128 58.943 59.018 0.087 0.000 1.249 42 C CB 1.675 29.481 27.740 0.109 0.000 1.632 42 C HN 0.168 nan 8.230 nan 0.000 0.452 43 D N -0.786 119.659 120.400 0.075 0.000 2.513 43 D HA 0.170 4.810 4.640 -0.000 0.000 0.222 43 D C 0.880 177.216 176.300 0.061 0.000 1.210 43 D CA 0.751 54.788 54.000 0.061 0.000 0.825 43 D CB -0.219 40.617 40.800 0.061 0.000 1.037 43 D HN 0.911 nan 8.370 nan 0.000 0.506 44 T N -3.873 110.735 114.554 0.090 0.000 3.209 44 T HA 0.289 4.639 4.350 -0.000 0.000 0.295 44 T C 0.443 175.105 174.700 -0.062 0.000 0.977 44 T CA 0.090 62.245 62.100 0.092 0.000 0.922 44 T CB -0.131 68.898 68.868 0.269 0.000 1.152 44 T HN -0.073 nan 8.240 nan 0.000 0.527 45 S N 0.472 116.133 115.700 -0.065 0.000 3.482 45 S HA -0.198 4.272 4.470 -0.000 0.000 0.294 45 S C 0.608 175.073 174.600 -0.224 0.000 1.244 45 S CA 1.195 59.304 58.200 -0.150 0.000 0.911 45 S CB -2.152 60.937 63.200 -0.185 0.000 1.070 45 S HN 0.875 nan 8.310 nan 0.000 0.614 46 H N -0.349 118.718 119.070 -0.005 0.000 2.451 46 H HA 0.124 4.680 4.556 -0.000 0.000 0.294 46 H C 2.421 177.753 175.328 0.007 0.000 1.028 46 H CA 1.339 57.386 56.048 -0.001 0.000 1.349 46 H CB -0.064 29.703 29.762 0.007 0.000 1.444 46 H HN 0.773 nan 8.280 nan 0.000 0.538 47 C N -0.536 118.844 119.300 0.134 0.000 2.464 47 C HA 0.369 4.829 4.460 -0.000 0.000 0.278 47 C C 2.273 177.305 174.990 0.071 0.000 1.375 47 C CA 0.449 59.532 59.018 0.108 0.000 1.761 47 C CB -0.564 27.244 27.740 0.112 0.000 1.944 47 C HN 0.703 nan 8.230 nan 0.000 0.509 48 G N 0.501 109.320 108.800 0.032 0.000 2.168 48 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.263 48 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.263 48 G C 1.170 176.069 174.900 -0.001 0.000 0.977 48 G CA 0.763 45.867 45.100 0.007 0.000 0.659 48 G HN 1.494 nan 8.290 nan 0.000 0.533 49 A N -0.326 122.500 122.820 0.011 0.000 2.121 49 A HA 0.158 4.478 4.320 -0.000 0.000 0.218 49 A C 2.447 179.982 177.584 -0.081 0.000 1.154 49 A CA 2.275 54.300 52.037 -0.021 0.000 0.679 49 A CB -0.793 18.214 19.000 0.011 0.000 0.795 49 A HN 1.777 nan 8.150 nan 0.000 0.458 50 C N -1.954 117.306 119.300 -0.067 0.000 2.693 50 C HA 0.335 4.795 4.460 -0.000 0.000 0.286 50 C C 0.814 175.751 174.990 -0.087 0.000 1.277 50 C CA -0.490 58.474 59.018 -0.092 0.000 1.705 50 C CB -2.132 25.558 27.740 -0.084 0.000 1.879 50 C HN 0.309 nan 8.230 nan 0.000 0.607 51 T N 2.921 117.429 114.554 -0.076 0.000 2.853 51 T HA 0.424 4.774 4.350 -0.000 0.000 0.298 51 T C 0.310 174.971 174.700 -0.066 0.000 0.978 51 T CA 0.553 62.616 62.100 -0.061 0.000 1.152 51 T CB 0.737 69.578 68.868 -0.044 0.000 0.914 51 T HN 0.776 nan 8.240 nan 0.000 0.539 52 V N 0.516 120.400 119.914 -0.050 0.000 3.074 52 V HA 0.709 4.829 4.120 -0.000 0.000 0.314 52 V C -0.754 175.332 176.094 -0.014 0.000 1.117 52 V CA -1.388 60.888 62.300 -0.041 0.000 1.014 52 V CB 2.313 34.112 31.823 -0.039 0.000 1.057 52 V HN 0.641 nan 8.190 nan 0.000 0.438 53 D N 1.282 121.684 120.400 0.003 0.000 2.274 53 D HA 0.604 5.244 4.640 -0.000 0.000 0.239 53 D C -0.888 175.425 176.300 0.021 0.000 1.104 53 D CA 0.000 54.022 54.000 0.036 0.000 0.840 53 D CB 1.357 42.221 40.800 0.107 0.000 1.100 53 D HN 0.848 nan 8.370 nan 0.000 0.477 54 L N 3.668 124.899 121.223 0.014 0.000 2.446 54 L HA 0.311 4.651 4.340 -0.000 0.000 0.268 54 L C -0.950 175.923 176.870 0.006 0.000 0.975 54 L CA -0.602 54.243 54.840 0.008 0.000 0.848 54 L CB 1.267 43.326 42.059 0.001 0.000 1.225 54 L HN 0.384 nan 8.230 nan 0.000 0.410 55 D N 4.556 124.961 120.400 0.008 0.000 2.686 55 D HA -0.201 4.439 4.640 -0.000 0.000 0.235 55 D C 1.084 177.385 176.300 0.003 0.000 1.160 55 D CA 1.720 55.722 54.000 0.004 0.000 0.645 55 D CB -0.788 40.012 40.800 -0.000 0.000 1.039 55 D HN 1.160 nan 8.370 nan 0.000 0.423 56 G N -1.237 107.568 108.800 0.007 0.000 2.148 56 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.254 56 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.254 56 G C 0.309 175.205 174.900 -0.006 0.000 0.981 56 G CA 0.707 45.806 45.100 -0.001 0.000 0.670 56 G HN 0.470 nan 8.290 nan 0.000 0.528 57 M N 0.269 119.868 119.600 -0.001 0.000 2.602 57 M HA 0.519 4.999 4.480 -0.000 0.000 0.312 57 M C -0.124 176.175 176.300 -0.002 0.000 1.181 57 M CA -0.663 54.633 55.300 -0.006 0.000 0.910 57 M CB 2.354 34.948 32.600 -0.010 0.000 1.723 57 M HN -0.004 nan 8.290 nan 0.000 0.459 58 S N 1.721 117.417 115.700 -0.007 0.000 2.439 58 S HA 0.534 5.004 4.470 -0.000 0.000 0.282 58 S C -0.519 174.067 174.600 -0.023 0.000 1.170 58 S CA -0.686 57.509 58.200 -0.009 0.000 1.054 58 S CB 0.486 63.679 63.200 -0.011 0.000 0.956 58 S HN 0.427 nan 8.310 nan 0.000 0.490 59 V N 4.452 124.350 119.914 -0.027 0.000 2.656 59 V HA 0.336 4.456 4.120 -0.000 0.000 0.307 59 V C -0.163 175.902 176.094 -0.050 0.000 1.051 59 V CA -1.018 61.258 62.300 -0.039 0.000 0.893 59 V CB 2.037 33.839 31.823 -0.035 0.000 0.999 59 V HN 0.715 nan 8.190 nan 0.000 0.426 60 K N 2.356 122.718 120.400 -0.062 0.000 2.278 60 K HA 0.123 4.443 4.320 -0.000 0.000 0.289 60 K C 1.217 177.765 176.600 -0.087 0.000 1.080 60 K CA 0.172 56.415 56.287 -0.073 0.000 0.934 60 K CB 0.551 33.004 32.500 -0.079 0.000 1.093 60 K HN 0.872 nan 8.250 nan 0.000 0.459 61 S N 0.384 116.034 115.700 -0.083 0.000 2.547 61 S HA -0.114 4.356 4.470 -0.000 0.000 0.235 61 S C 1.792 176.317 174.600 -0.124 0.000 0.980 61 S CA 0.552 58.699 58.200 -0.087 0.000 0.941 61 S CB -0.664 62.499 63.200 -0.063 0.000 0.763 61 S HN 0.796 nan 8.310 nan 0.000 0.532 62 C N 0.112 119.331 119.300 -0.135 0.000 2.576 62 C HA 0.368 4.828 4.460 -0.000 0.000 0.267 62 C C 1.265 176.147 174.990 -0.180 0.000 1.364 62 C CA -0.111 58.809 59.018 -0.163 0.000 1.723 62 C CB -1.827 25.836 27.740 -0.128 0.000 1.778 62 C HN 0.459 nan 8.230 nan 0.000 0.572 63 T N 1.014 115.454 114.554 -0.190 0.000 3.380 63 T HA 0.420 4.770 4.350 -0.000 0.000 0.289 63 T C -0.464 174.070 174.700 -0.276 0.000 1.012 63 T CA 0.160 62.127 62.100 -0.221 0.000 0.944 63 T CB -0.215 68.559 68.868 -0.156 0.000 1.172 63 T HN 0.674 nan 8.240 nan 0.000 0.502 64 M N 1.051 120.445 119.600 -0.342 0.000 2.413 64 M HA 0.565 5.045 4.480 -0.000 0.000 0.287 64 M C -1.897 174.176 176.300 -0.377 0.000 1.186 64 M CA -0.772 54.340 55.300 -0.312 0.000 0.927 64 M CB 1.725 34.244 32.600 -0.136 0.000 1.715 64 M HN -0.025 nan 8.290 nan 0.000 0.478 65 F N 1.705 121.644 119.950 -0.017 0.000 2.379 65 F HA 0.555 5.082 4.527 -0.000 0.000 0.332 65 F C 1.305 177.075 175.800 -0.050 0.000 1.096 65 F CA 0.159 58.147 58.000 -0.020 0.000 1.105 65 F CB 1.285 40.272 39.000 -0.021 0.000 1.189 65 F HN 0.800 nan 8.300 nan 0.000 0.515 66 A N 1.725 124.614 122.820 0.114 0.000 1.986 66 A HA -0.162 4.158 4.320 -0.000 0.000 0.220 66 A C 2.165 179.674 177.584 -0.125 0.000 1.171 66 A CA 2.244 54.229 52.037 -0.087 0.000 0.640 66 A CB -1.296 17.523 19.000 -0.302 0.000 0.811 66 A HN 0.769 nan 8.150 nan 0.000 0.451 67 V N -2.390 117.495 119.914 -0.047 0.000 2.568 67 V HA -0.317 3.803 4.120 -0.000 0.000 0.253 67 V C 2.002 178.080 176.094 -0.027 0.000 1.072 67 V CA 2.223 64.485 62.300 -0.063 0.000 1.084 67 V CB -1.299 30.493 31.823 -0.051 0.000 0.676 67 V HN 0.642 nan 8.190 nan 0.000 0.469 68 Q N 0.877 120.696 119.800 0.031 0.000 2.364 68 Q HA 0.146 4.486 4.340 -0.000 0.000 0.207 68 Q C 2.099 178.094 176.000 -0.009 0.000 0.970 68 Q CA 1.341 57.160 55.803 0.027 0.000 0.888 68 Q CB -0.254 28.519 28.738 0.059 0.000 0.951 68 Q HN 0.787 nan 8.270 nan 0.000 0.469 69 A N 0.741 123.541 122.820 -0.033 0.000 2.345 69 A HA 0.032 4.352 4.320 -0.000 0.000 0.225 69 A C 0.349 177.899 177.584 -0.057 0.000 1.243 69 A CA -0.421 51.594 52.037 -0.037 0.000 0.875 69 A CB -0.076 18.907 19.000 -0.028 0.000 0.929 69 A HN 0.150 nan 8.150 nan 0.000 0.502 70 N N 0.724 119.378 118.700 -0.076 0.000 2.357 70 N HA 0.227 4.967 4.740 -0.000 0.000 0.257 70 N C 1.318 176.796 175.510 -0.054 0.000 1.250 70 N CA 1.681 54.679 53.050 -0.086 0.000 0.862 70 N CB 0.199 38.632 38.487 -0.090 0.000 1.066 70 N HN 0.636 nan 8.380 nan 0.000 0.468 71 G N 1.052 109.821 108.800 -0.052 0.000 2.189 71 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.267 71 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.267 71 G C 0.291 175.182 174.900 -0.015 0.000 0.975 71 G CA 0.653 45.735 45.100 -0.030 0.000 0.644 71 G HN 0.954 nan 8.290 nan 0.000 0.537 72 A N -0.442 122.371 122.820 -0.013 0.000 2.271 72 A HA 0.815 5.135 4.320 -0.000 0.000 0.288 72 A C 0.645 178.234 177.584 0.008 0.000 1.094 72 A CA 0.822 52.858 52.037 -0.002 0.000 0.828 72 A CB 1.143 20.143 19.000 -0.001 0.000 1.091 72 A HN 1.417 nan 8.150 nan 0.000 0.493 73 S N 0.035 115.740 115.700 0.009 0.000 2.449 73 S HA 0.646 5.116 4.470 -0.000 0.000 0.310 73 S C -0.692 173.917 174.600 0.015 0.000 1.096 73 S CA -0.476 57.731 58.200 0.012 0.000 1.095 73 S CB -0.199 63.005 63.200 0.006 0.000 1.007 73 S HN 0.445 nan 8.310 nan 0.000 0.474 74 I N 3.751 124.332 120.570 0.019 0.000 2.509 74 I HA 0.375 4.545 4.170 -0.000 0.000 0.293 74 I C -0.336 175.782 176.117 0.001 0.000 1.020 74 I CA -0.586 60.724 61.300 0.017 0.000 1.088 74 I CB 2.537 40.558 38.000 0.034 0.000 1.267 74 I HN 0.459 nan 8.210 nan 0.000 0.430 75 T N 3.149 117.697 114.554 -0.011 0.000 2.792 75 T HA 0.485 4.835 4.350 -0.000 0.000 0.280 75 T C 0.041 174.705 174.700 -0.060 0.000 0.990 75 T CA -0.661 61.412 62.100 -0.044 0.000 0.960 75 T CB 1.561 70.388 68.868 -0.067 0.000 0.939 75 T HN 0.749 nan 8.240 nan 0.000 0.439 76 T N -0.194 114.316 114.554 -0.073 0.000 2.919 76 T HA 0.517 4.867 4.350 -0.000 0.000 0.282 76 T C 1.320 175.947 174.700 -0.121 0.000 1.020 76 T CA -0.835 61.209 62.100 -0.094 0.000 0.994 76 T CB 0.797 69.613 68.868 -0.087 0.000 1.180 76 T HN 0.215 nan 8.240 nan 0.000 0.566 77 I N 0.883 121.368 120.570 -0.141 0.000 2.361 77 I HA -0.040 4.130 4.170 -0.000 0.000 0.251 77 I C 2.105 178.148 176.117 -0.123 0.000 1.133 77 I CA 1.518 62.727 61.300 -0.152 0.000 1.413 77 I CB -0.831 37.062 38.000 -0.177 0.000 1.073 77 I HN 0.784 nan 8.210 nan 0.000 0.424 78 E N 0.150 120.289 120.200 -0.102 0.000 2.204 78 E HA -0.102 4.248 4.350 -0.000 0.000 0.195 78 E C 2.060 178.625 176.600 -0.059 0.000 0.990 78 E CA 1.146 57.503 56.400 -0.071 0.000 0.821 78 E CB -0.607 29.060 29.700 -0.055 0.000 0.750 78 E HN 0.571 nan 8.360 nan 0.000 0.477 79 G N -0.545 108.210 108.800 -0.075 0.000 3.088 79 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.212 79 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.212 79 G C 1.112 175.945 174.900 -0.111 0.000 1.173 79 G CA -0.080 44.974 45.100 -0.077 0.000 0.779 79 G HN 0.048 nan 8.290 nan 0.000 0.540 80 M N 0.742 120.268 119.600 -0.123 0.000 2.357 80 M HA 0.270 4.750 4.480 -0.000 0.000 0.266 80 M C 1.650 177.898 176.300 -0.087 0.000 1.095 80 M CA 0.088 55.301 55.300 -0.145 0.000 1.156 80 M CB -0.476 32.024 32.600 -0.167 0.000 1.365 80 M HN 0.187 nan 8.290 nan 0.000 0.447 81 A N 1.043 123.828 122.820 -0.060 0.000 2.386 81 A HA 0.565 4.885 4.320 -0.000 0.000 0.248 81 A C 0.463 178.033 177.584 -0.024 0.000 1.082 81 A CA -0.080 51.938 52.037 -0.032 0.000 0.789 81 A CB 0.041 19.027 19.000 -0.023 0.000 1.025 81 A HN 0.414 nan 8.150 nan 0.000 0.490 82 A N 2.322 125.136 122.820 -0.010 0.000 2.386 82 A HA 0.515 4.835 4.320 -0.000 0.000 0.246 82 A C -1.011 176.572 177.584 -0.003 0.000 1.089 82 A CA -0.731 51.303 52.037 -0.006 0.000 0.790 82 A CB -0.310 18.692 19.000 0.003 0.000 1.042 82 A HN 0.659 nan 8.150 nan 0.000 0.497 83 P HA -0.120 nan 4.420 nan 0.000 0.223 83 P C 0.266 177.570 177.300 0.007 0.000 1.151 83 P CA 1.457 64.559 63.100 0.005 0.000 0.787 83 P CB -0.122 31.581 31.700 0.004 0.000 0.788 84 D N -1.335 119.069 120.400 0.006 0.000 2.336 84 D HA 0.096 4.736 4.640 -0.000 0.000 0.229 84 D C 1.486 177.792 176.300 0.009 0.000 1.061 84 D CA 0.552 54.557 54.000 0.008 0.000 0.875 84 D CB -0.704 40.102 40.800 0.009 0.000 0.904 84 D HN 0.259 nan 8.370 nan 0.000 0.525 85 G N 0.076 108.881 108.800 0.007 0.000 2.258 85 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.233 85 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.233 85 G C 0.572 175.478 174.900 0.010 0.000 1.006 85 G CA 0.335 45.439 45.100 0.007 0.000 0.620 85 G HN 0.816 nan 8.290 nan 0.000 0.511 86 T N 0.660 115.221 114.554 0.013 0.000 2.926 86 T HA 0.599 4.949 4.350 -0.000 0.000 0.307 86 T C 0.774 175.485 174.700 0.019 0.000 1.059 86 T CA -0.380 61.732 62.100 0.020 0.000 1.122 86 T CB 1.382 70.265 68.868 0.025 0.000 0.972 86 T HN 0.572 nan 8.240 nan 0.000 0.545 87 L N 2.900 124.139 121.223 0.027 0.000 2.418 87 L HA 0.352 4.692 4.340 -0.000 0.000 0.265 87 L C 1.425 178.318 176.870 0.038 0.000 1.143 87 L CA -1.011 53.844 54.840 0.025 0.000 0.809 87 L CB 0.893 42.971 42.059 0.032 0.000 1.124 87 L HN 1.017 nan 8.230 nan 0.000 0.456 88 S N 1.140 116.857 115.700 0.028 0.000 2.580 88 S HA 0.147 4.617 4.470 -0.000 0.000 0.266 88 S C 1.170 175.827 174.600 0.096 0.000 1.354 88 S CA -0.080 58.148 58.200 0.047 0.000 1.008 88 S CB 1.215 64.427 63.200 0.019 0.000 0.898 88 S HN 0.714 nan 8.310 nan 0.000 0.555 89 A N 1.566 124.458 122.820 0.121 0.000 1.892 89 A HA -0.058 4.262 4.320 -0.000 0.000 0.218 89 A C 2.245 179.972 177.584 0.239 0.000 1.188 89 A CA 1.788 53.935 52.037 0.183 0.000 0.631 89 A CB -1.215 17.874 19.000 0.148 0.000 0.822 89 A HN 0.849 nan 8.150 nan 0.000 0.447 90 L N -1.022 120.323 121.223 0.203 0.000 1.989 90 L HA -0.293 4.047 4.340 -0.000 0.000 0.211 90 L C 2.987 180.004 176.870 0.244 0.000 1.071 90 L CA 1.941 56.935 54.840 0.257 0.000 0.749 90 L CB -0.601 41.566 42.059 0.180 0.000 0.890 90 L HN 0.496 nan 8.230 nan 0.000 0.431 91 Q N -0.610 119.250 119.800 0.099 0.000 2.096 91 Q HA -0.285 4.055 4.340 -0.000 0.000 0.204 91 Q C 2.143 178.207 176.000 0.107 0.000 0.982 91 Q CA 1.884 57.721 55.803 0.055 0.000 0.850 91 Q CB -0.147 28.591 28.738 -0.000 0.000 0.901 91 Q HN 0.487 nan 8.270 nan 0.000 0.422 92 E N -0.079 120.187 120.200 0.109 0.000 2.072 92 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 92 E C 2.031 178.580 176.600 -0.086 0.000 0.985 92 E CA 1.088 57.525 56.400 0.063 0.000 0.801 92 E CB -0.191 29.596 29.700 0.146 0.000 0.750 92 E HN 0.405 nan 8.360 nan 0.000 0.452 93 G N 0.096 108.880 108.800 -0.027 0.000 2.422 93 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.218 93 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.218 93 G C 1.233 176.016 174.900 -0.196 0.000 1.146 93 G CA 0.583 45.474 45.100 -0.348 0.000 0.769 93 G HN 0.233 nan 8.290 nan 0.000 0.547 94 F N 0.714 120.603 119.950 -0.102 0.000 2.126 94 F HA -0.027 4.500 4.527 -0.000 0.000 0.299 94 F C 2.738 178.498 175.800 -0.067 0.000 1.096 94 F CA 1.682 59.644 58.000 -0.063 0.000 1.255 94 F CB -0.212 38.773 39.000 -0.026 0.000 0.997 94 F HN 0.066 nan 8.300 nan 0.000 0.479 95 R N -0.403 120.145 120.500 0.080 0.000 2.062 95 R HA -0.146 4.194 4.340 -0.000 0.000 0.231 95 R C 2.238 178.509 176.300 -0.048 0.000 1.136 95 R CA 1.337 57.455 56.100 0.030 0.000 0.948 95 R CB -0.185 30.129 30.300 0.023 0.000 0.845 95 R HN 0.089 nan 8.270 nan 0.000 0.430 96 M N -0.063 119.429 119.600 -0.180 0.000 2.159 96 M HA -0.116 4.364 4.480 -0.000 0.000 0.263 96 M C 1.624 177.824 176.300 -0.167 0.000 1.063 96 M CA 1.431 56.592 55.300 -0.231 0.000 1.110 96 M CB -0.301 31.976 32.600 -0.537 0.000 1.374 96 M HN 0.240 nan 8.290 nan 0.000 0.411 97 M N -1.770 117.715 119.600 -0.192 0.000 2.431 97 M HA 0.068 4.548 4.480 -0.000 0.000 0.237 97 M C 0.000 176.289 176.300 -0.018 0.000 1.130 97 M CA 0.179 55.410 55.300 -0.115 0.000 1.002 97 M CB -1.351 31.146 32.600 -0.173 0.000 1.524 97 M HN 0.364 nan 8.290 nan 0.000 0.482 98 H N 0.586 119.591 119.070 -0.109 0.000 2.756 98 H HA -0.135 4.421 4.556 -0.000 0.000 0.315 98 H C 0.922 176.201 175.328 -0.081 0.000 1.210 98 H CA 0.621 56.629 56.048 -0.067 0.000 1.150 98 H CB -1.685 28.047 29.762 -0.050 0.000 1.463 98 H HN 0.500 nan 8.280 nan 0.000 0.427 99 G N 0.472 109.162 108.800 -0.184 0.000 3.181 99 G HA2 0.418 4.378 3.960 -0.000 0.000 0.219 99 G HA3 0.418 4.378 3.960 -0.000 0.000 0.219 99 G C 0.429 175.301 174.900 -0.048 0.000 1.182 99 G CA 0.317 45.250 45.100 -0.279 0.000 0.791 99 G HN 0.663 nan 8.290 nan 0.000 0.537 100 L N -5.075 116.112 121.223 -0.059 0.000 2.540 100 L HA 0.705 5.045 4.340 -0.000 0.000 0.256 100 L C -0.188 176.657 176.870 -0.043 0.000 1.001 100 L CA -1.084 53.765 54.840 0.014 0.000 0.843 100 L CB 1.440 43.586 42.059 0.145 0.000 1.436 100 L HN -0.060 nan 8.230 nan 0.000 0.410 101 Q N 0.490 120.287 119.800 -0.006 0.000 2.125 101 Q HA 0.104 4.444 4.340 -0.000 0.000 0.164 101 Q C 1.736 177.768 176.000 0.054 0.000 0.559 101 Q CA 0.749 56.575 55.803 0.039 0.000 0.782 101 Q CB 0.373 29.111 28.738 -0.001 0.000 1.078 101 Q HN 0.961 nan 8.270 nan 0.000 0.431 102 C N 0.086 119.409 119.300 0.039 0.000 2.448 102 C HA 0.394 4.854 4.460 -0.000 0.000 0.280 102 C C 1.722 176.766 174.990 0.089 0.000 1.398 102 C CA 0.527 59.574 59.018 0.048 0.000 1.774 102 C CB -0.980 26.772 27.740 0.020 0.000 1.888 102 C HN 0.866 nan 8.230 nan 0.000 0.519 103 G N -0.909 107.953 108.800 0.104 0.000 2.176 103 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.253 103 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.253 103 G C 0.393 175.405 174.900 0.186 0.000 0.979 103 G CA 0.627 45.802 45.100 0.124 0.000 0.641 103 G HN 0.622 nan 8.290 nan 0.000 0.530 104 Y N 0.852 121.177 120.300 0.041 0.000 2.263 104 Y HA -0.024 4.526 4.550 -0.000 0.000 0.292 104 Y C 3.037 179.052 175.900 0.192 0.000 1.130 104 Y CA 2.397 60.524 58.100 0.045 0.000 1.179 104 Y CB -0.358 38.042 38.460 -0.099 0.000 0.998 104 Y HN 0.787 nan 8.280 nan 0.000 0.532 105 C N -1.842 117.562 119.300 0.173 0.000 2.539 105 C HA 0.070 4.530 4.460 -0.000 0.000 0.268 105 C C 2.274 177.280 174.990 0.026 0.000 1.395 105 C CA 0.678 59.752 59.018 0.093 0.000 1.757 105 C CB -1.441 26.362 27.740 0.105 0.000 1.851 105 C HN 0.449 nan 8.230 nan 0.000 0.545 106 T N 2.784 117.348 114.554 0.016 0.000 2.708 106 T HA -0.047 4.303 4.350 -0.000 0.000 0.266 106 T C -0.293 174.287 174.700 -0.199 0.000 1.037 106 T CA 2.235 64.281 62.100 -0.090 0.000 1.146 106 T CB -1.324 67.509 68.868 -0.058 0.000 0.865 106 T HN 0.416 nan 8.240 nan 0.000 0.435 107 P HA -0.066 nan 4.420 nan 0.000 0.216 107 P C 1.726 178.907 177.300 -0.198 0.000 1.153 107 P CA 1.244 64.202 63.100 -0.238 0.000 0.858 107 P CB -0.450 31.051 31.700 -0.333 0.000 0.789 108 G N -1.378 107.327 108.800 -0.158 0.000 2.421 108 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.217 108 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.217 108 G C 1.484 176.346 174.900 -0.062 0.000 1.143 108 G CA 0.693 45.732 45.100 -0.101 0.000 0.784 108 G HN 0.163 nan 8.290 nan 0.000 0.541 109 M N 0.477 120.042 119.600 -0.059 0.000 2.099 109 M HA 0.200 4.680 4.480 -0.000 0.000 0.262 109 M C 2.312 178.570 176.300 -0.071 0.000 1.067 109 M CA 1.197 56.501 55.300 0.006 0.000 1.124 109 M CB -0.317 32.342 32.600 0.099 0.000 1.353 109 M HN 0.195 nan 8.290 nan 0.000 0.410 110 I N -0.742 119.656 120.570 -0.285 0.000 2.252 110 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 110 I C 1.978 178.038 176.117 -0.095 0.000 1.102 110 I CA 0.836 61.959 61.300 -0.295 0.000 1.385 110 I CB -0.392 37.329 38.000 -0.465 0.000 1.064 110 I HN 0.303 nan 8.210 nan 0.000 0.414 111 M N 0.006 119.550 119.600 -0.092 0.000 2.175 111 M HA -0.157 4.323 4.480 -0.000 0.000 0.264 111 M C 2.345 178.671 176.300 0.043 0.000 1.063 111 M CA 1.517 56.802 55.300 -0.026 0.000 1.119 111 M CB -1.343 31.221 32.600 -0.059 0.000 1.377 111 M HN 0.126 nan 8.290 nan 0.000 0.415 112 R N 0.596 121.107 120.500 0.020 0.000 2.075 112 R HA -0.007 4.333 4.340 -0.000 0.000 0.232 112 R C 2.091 178.428 176.300 0.063 0.000 1.126 112 R CA 2.105 58.225 56.100 0.035 0.000 0.963 112 R CB -0.819 29.496 30.300 0.026 0.000 0.858 112 R HN 0.256 nan 8.270 nan 0.000 0.435 113 S N -0.256 115.498 115.700 0.091 0.000 2.419 113 S HA -0.152 4.318 4.470 -0.000 0.000 0.233 113 S C 1.571 176.245 174.600 0.124 0.000 1.016 113 S CA 1.303 59.578 58.200 0.126 0.000 0.974 113 S CB -0.540 62.782 63.200 0.202 0.000 0.786 113 S HN 0.609 nan 8.310 nan 0.000 0.492 114 H N 1.810 120.895 119.070 0.025 0.000 2.321 114 H HA -0.017 4.539 4.556 -0.000 0.000 0.300 114 H C 2.280 177.618 175.328 0.016 0.000 1.087 114 H CA 2.039 58.097 56.048 0.017 0.000 1.319 114 H CB -0.102 29.655 29.762 -0.009 0.000 1.379 114 H HN 0.093 nan 8.280 nan 0.000 0.501 115 R N 0.212 120.660 120.500 -0.087 0.000 2.073 115 R HA -0.039 4.301 4.340 -0.000 0.000 0.229 115 R C 2.342 178.597 176.300 -0.075 0.000 1.120 115 R CA 1.253 57.278 56.100 -0.125 0.000 0.967 115 R CB -1.116 29.164 30.300 -0.034 0.000 0.862 115 R HN 0.446 nan 8.270 nan 0.000 0.436 116 L N 0.460 121.674 121.223 -0.015 0.000 2.013 116 L HA -0.124 4.216 4.340 -0.000 0.000 0.212 116 L C 1.819 178.689 176.870 0.001 0.000 1.073 116 L CA 1.886 56.732 54.840 0.011 0.000 0.753 116 L CB -0.557 41.529 42.059 0.046 0.000 0.890 116 L HN 0.303 nan 8.230 nan 0.000 0.432 117 L N -1.210 120.010 121.223 -0.005 0.000 2.465 117 L HA -0.131 4.209 4.340 -0.000 0.000 0.224 117 L C 2.429 179.271 176.870 -0.047 0.000 1.145 117 L CA 0.629 55.466 54.840 -0.006 0.000 0.834 117 L CB -0.432 41.643 42.059 0.026 0.000 0.944 117 L HN 0.468 nan 8.230 nan 0.000 0.451 118 Q N -0.228 119.515 119.800 -0.095 0.000 2.163 118 Q HA -0.123 4.217 4.340 -0.000 0.000 0.198 118 Q C 1.869 177.834 176.000 -0.058 0.000 0.954 118 Q CA 0.823 56.568 55.803 -0.097 0.000 0.851 118 Q CB 0.136 28.779 28.738 -0.158 0.000 0.928 118 Q HN 0.528 nan 8.270 nan 0.000 0.459 119 E N 0.922 121.095 120.200 -0.045 0.000 2.110 119 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 119 E C 0.577 177.169 176.600 -0.013 0.000 0.988 119 E CA 0.718 57.106 56.400 -0.021 0.000 0.804 119 E CB 0.153 29.851 29.700 -0.003 0.000 0.745 119 E HN 0.037 nan 8.360 nan 0.000 0.458 120 N N -0.818 117.877 118.700 -0.009 0.000 2.653 120 N HA 0.120 4.860 4.740 -0.000 0.000 0.261 120 N C -2.571 172.933 175.510 -0.009 0.000 1.216 120 N CA -1.671 51.375 53.050 -0.006 0.000 0.784 120 N CB 1.214 39.712 38.487 0.018 0.000 1.327 120 N HN -0.252 nan 8.380 nan 0.000 0.539 121 P HA 0.031 nan 4.420 nan 0.000 0.226 121 P C -0.089 177.194 177.300 -0.029 0.000 1.153 121 P CA 0.804 63.889 63.100 -0.025 0.000 0.777 121 P CB 0.477 32.154 31.700 -0.039 0.000 0.794 122 S N -0.178 115.482 115.700 -0.066 0.000 2.128 122 S HA 0.324 4.794 4.470 -0.000 0.000 0.157 122 S C -2.719 171.854 174.600 -0.045 0.000 1.650 122 S CA -1.603 56.529 58.200 -0.114 0.000 1.269 122 S CB -0.108 62.892 63.200 -0.334 0.000 1.227 122 S HN -0.101 nan 8.310 nan 0.000 0.405 123 P HA 0.262 nan 4.420 nan 0.000 0.282 123 P C 0.281 177.775 177.300 0.323 0.000 1.249 123 P CA -0.156 63.043 63.100 0.164 0.000 0.806 123 P CB 0.864 32.637 31.700 0.123 0.000 0.984 124 T N -1.998 112.732 114.554 0.295 0.000 2.726 124 T HA 0.054 4.404 4.350 -0.000 0.000 0.294 124 T C 1.293 176.054 174.700 0.102 0.000 1.013 124 T CA -0.281 61.947 62.100 0.213 0.000 0.996 124 T CB 0.583 69.539 68.868 0.146 0.000 1.016 124 T HN 0.551 nan 8.240 nan 0.000 0.529 125 E N 0.480 120.699 120.200 0.030 0.000 2.085 125 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 125 E C 2.287 178.914 176.600 0.044 0.000 0.994 125 E CA 1.238 57.654 56.400 0.026 0.000 0.801 125 E CB -0.639 29.057 29.700 -0.006 0.000 0.743 125 E HN 0.792 nan 8.360 nan 0.000 0.453 126 A N 0.823 123.667 122.820 0.040 0.000 1.930 126 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 126 A C 1.891 179.527 177.584 0.088 0.000 1.175 126 A CA 1.572 53.638 52.037 0.048 0.000 0.627 126 A CB -0.430 18.582 19.000 0.019 0.000 0.815 126 A HN 0.352 nan 8.150 nan 0.000 0.443 127 E N -0.319 119.936 120.200 0.091 0.000 2.106 127 E HA -0.097 4.253 4.350 -0.000 0.000 0.192 127 E C 1.805 178.495 176.600 0.149 0.000 0.984 127 E CA 0.985 57.462 56.400 0.127 0.000 0.806 127 E CB -0.245 29.518 29.700 0.106 0.000 0.750 127 E HN 0.702 nan 8.360 nan 0.000 0.458 128 I N 0.885 121.523 120.570 0.114 0.000 2.142 128 I HA -0.285 3.885 4.170 -0.000 0.000 0.240 128 I C 2.512 178.678 176.117 0.082 0.000 1.078 128 I CA 1.209 62.567 61.300 0.097 0.000 1.343 128 I CB -0.218 37.833 38.000 0.083 0.000 1.046 128 I HN 0.019 nan 8.210 nan 0.000 0.405 129 R N 0.087 120.630 120.500 0.072 0.000 2.080 129 R HA -0.212 4.128 4.340 -0.000 0.000 0.236 129 R C 2.388 178.710 176.300 0.037 0.000 1.137 129 R CA 1.955 58.070 56.100 0.026 0.000 0.943 129 R CB -0.661 29.646 30.300 0.012 0.000 0.846 129 R HN 0.253 nan 8.270 nan 0.000 0.431 130 F N 0.948 120.880 119.950 -0.029 0.000 2.161 130 F HA -0.103 4.424 4.527 0.000 0.000 0.300 130 F C 2.151 177.943 175.800 -0.013 0.000 1.089 130 F CA 1.728 59.714 58.000 -0.024 0.000 1.282 130 F CB -0.394 38.599 39.000 -0.012 0.000 1.010 130 F HN 0.042 nan 8.300 nan 0.000 0.485 131 G N 0.590 109.428 108.800 0.063 0.000 2.509 131 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.218 131 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.218 131 G C 1.262 176.129 174.900 -0.055 0.000 1.124 131 G CA 0.893 45.997 45.100 0.006 0.000 0.776 131 G HN 0.617 nan 8.290 nan 0.000 0.547 132 I N -2.330 118.207 120.570 -0.055 0.000 3.816 132 I HA 0.474 4.644 4.170 -0.000 0.000 0.334 132 I C 1.674 177.734 176.117 -0.096 0.000 1.551 132 I CA -0.106 61.171 61.300 -0.037 0.000 1.153 132 I CB 0.519 38.545 38.000 0.044 0.000 1.197 132 I HN -0.089 nan 8.210 nan 0.000 0.439 133 G N 1.384 110.067 108.800 -0.195 0.000 2.509 133 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.218 133 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.218 133 G C 1.345 176.164 174.900 -0.135 0.000 1.124 133 G CA 0.673 45.645 45.100 -0.214 0.000 0.776 133 G HN 0.582 nan 8.290 nan 0.000 0.547 134 G N -0.356 108.378 108.800 -0.111 0.000 3.088 134 G HA2 0.099 4.059 3.960 -0.000 0.000 0.212 134 G HA3 0.099 4.059 3.960 -0.000 0.000 0.212 134 G C 0.384 175.282 174.900 -0.003 0.000 1.173 134 G CA -0.437 44.629 45.100 -0.056 0.000 0.779 134 G HN 0.328 nan 8.290 nan 0.000 0.540 135 N N 0.601 119.315 118.700 0.025 0.000 2.442 135 N HA 0.359 5.099 4.740 -0.000 0.000 0.274 135 N C -0.972 174.640 175.510 0.171 0.000 1.002 135 N CA -0.335 52.767 53.050 0.086 0.000 0.910 135 N CB 2.314 40.858 38.487 0.095 0.000 1.244 135 N HN -0.021 nan 8.380 nan 0.000 0.492 136 L N 1.361 122.688 121.223 0.174 0.000 2.334 136 L HA 0.463 4.803 4.340 -0.000 0.000 0.277 136 L C 0.240 177.221 176.870 0.184 0.000 1.075 136 L CA -0.604 54.377 54.840 0.235 0.000 0.804 136 L CB 1.369 43.525 42.059 0.163 0.000 1.174 136 L HN 0.472 nan 8.230 nan 0.000 0.438 137 C N 3.361 122.719 119.300 0.097 0.000 2.498 137 C HA 0.459 4.919 4.460 -0.000 0.000 0.316 137 C C 1.297 176.187 174.990 -0.166 0.000 1.209 137 C CA -0.615 58.337 59.018 -0.111 0.000 1.518 137 C CB 1.647 29.206 27.740 -0.302 0.000 2.147 137 C HN 0.880 nan 8.230 nan 0.000 0.483 138 R N 2.256 122.705 120.500 -0.086 0.000 2.223 138 R HA 0.093 4.433 4.340 -0.000 0.000 0.198 138 R C 1.490 177.728 176.300 -0.104 0.000 0.984 138 R CA 0.898 56.952 56.100 -0.076 0.000 1.018 138 R CB -0.372 29.907 30.300 -0.034 0.000 0.945 138 R HN 0.883 nan 8.270 nan 0.000 0.479 139 C N -0.477 118.752 119.300 -0.118 0.000 2.524 139 C HA 0.047 4.507 4.460 -0.000 0.000 0.284 139 C C 2.525 177.428 174.990 -0.145 0.000 1.346 139 C CA 1.027 59.984 59.018 -0.102 0.000 1.739 139 C CB -0.384 27.312 27.740 -0.073 0.000 2.119 139 C HN 0.540 nan 8.230 nan 0.000 0.501 140 T N -2.308 112.112 114.554 -0.223 0.000 3.051 140 T HA 0.289 4.639 4.350 -0.000 0.000 0.255 140 T C 1.649 176.219 174.700 -0.218 0.000 1.085 140 T CA 1.258 63.218 62.100 -0.234 0.000 1.109 140 T CB -0.257 68.459 68.868 -0.254 0.000 0.921 140 T HN 0.879 nan 8.240 nan 0.000 0.488 141 G N 0.977 109.603 108.800 -0.290 0.000 2.187 141 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.261 141 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.261 141 G C 0.577 175.460 174.900 -0.028 0.000 1.000 141 G CA 0.598 45.603 45.100 -0.157 0.000 0.718 141 G HN 0.668 nan 8.290 nan 0.000 0.519 142 Y N -3.004 117.280 120.300 -0.027 0.000 4.138 142 Y HA -0.409 4.141 4.550 0.000 0.000 0.347 142 Y C 2.101 177.973 175.900 -0.047 0.000 1.116 142 Y CA 2.649 60.733 58.100 -0.027 0.000 2.132 142 Y CB -1.743 36.713 38.460 -0.006 0.000 0.967 142 Y HN 0.584 nan 8.280 nan 0.000 0.470 143 Q N 0.707 120.551 119.800 0.073 0.000 2.061 143 Q HA -0.193 4.147 4.340 -0.000 0.000 0.204 143 Q C 1.580 177.567 176.000 -0.022 0.000 0.984 143 Q CA 2.100 57.921 55.803 0.031 0.000 0.846 143 Q CB -0.130 28.619 28.738 0.019 0.000 0.902 143 Q HN 0.610 nan 8.270 nan 0.000 0.421 144 N N -0.017 118.640 118.700 -0.072 0.000 2.457 144 N HA -0.019 4.721 4.740 -0.000 0.000 0.180 144 N C 1.545 176.924 175.510 -0.218 0.000 1.050 144 N CA 0.720 53.695 53.050 -0.125 0.000 0.906 144 N CB 0.005 38.403 38.487 -0.149 0.000 0.968 144 N HN 0.369 nan 8.380 nan 0.000 0.445 145 I N 0.012 120.462 120.570 -0.199 0.000 2.252 145 I HA -0.189 3.981 4.170 -0.000 0.000 0.245 145 I C 1.899 177.901 176.117 -0.193 0.000 1.102 145 I CA 0.709 61.834 61.300 -0.291 0.000 1.385 145 I CB -0.179 37.786 38.000 -0.059 0.000 1.064 145 I HN -0.092 nan 8.210 nan 0.000 0.414 146 V N 1.121 121.002 119.914 -0.055 0.000 2.295 146 V HA -0.293 3.827 4.120 -0.000 0.000 0.246 146 V C 2.442 178.515 176.094 -0.034 0.000 1.049 146 V CA 1.853 64.146 62.300 -0.012 0.000 1.024 146 V CB -0.685 31.149 31.823 0.018 0.000 0.648 146 V HN 0.391 nan 8.190 nan 0.000 0.447 147 K N 0.186 120.551 120.400 -0.059 0.000 2.057 147 K HA -0.155 4.165 4.320 -0.000 0.000 0.207 147 K C 2.319 178.889 176.600 -0.050 0.000 1.049 147 K CA 1.494 57.759 56.287 -0.037 0.000 0.931 147 K CB -0.446 32.030 32.500 -0.040 0.000 0.714 147 K HN 0.481 nan 8.250 nan 0.000 0.440 148 A N 1.494 124.192 122.820 -0.204 0.000 1.902 148 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 148 A C 2.117 179.681 177.584 -0.034 0.000 1.181 148 A CA 1.386 53.259 52.037 -0.274 0.000 0.623 148 A CB -0.566 17.899 19.000 -0.891 0.000 0.818 148 A HN 0.188 nan 8.150 nan 0.000 0.443 149 I N -0.728 119.825 120.570 -0.028 0.000 2.353 149 I HA -0.270 3.900 4.170 -0.000 0.000 0.248 149 I C 2.737 178.932 176.117 0.130 0.000 1.119 149 I CA 1.228 62.596 61.300 0.113 0.000 1.417 149 I CB -0.386 37.681 38.000 0.113 0.000 1.078 149 I HN 0.429 nan 8.210 nan 0.000 0.421 150 Q N -0.181 119.682 119.800 0.105 0.000 2.084 150 Q HA -0.262 4.078 4.340 -0.000 0.000 0.202 150 Q C 2.175 178.262 176.000 0.146 0.000 0.978 150 Q CA 1.937 57.810 55.803 0.116 0.000 0.844 150 Q CB -0.354 28.433 28.738 0.082 0.000 0.898 150 Q HN 0.541 nan 8.270 nan 0.000 0.426 151 Y N 0.864 121.180 120.300 0.027 0.000 2.181 151 Y HA -0.242 4.308 4.550 -0.000 0.000 0.288 151 Y C 2.158 178.090 175.900 0.054 0.000 1.146 151 Y CA 1.405 59.525 58.100 0.034 0.000 1.164 151 Y CB -0.296 38.176 38.460 0.019 0.000 0.982 151 Y HN 0.080 nan 8.280 nan 0.000 0.515 152 A N 0.530 123.546 122.820 0.327 0.000 1.873 152 A HA -0.054 4.266 4.320 -0.000 0.000 0.215 152 A C 2.431 180.077 177.584 0.104 0.000 1.186 152 A CA 1.702 53.884 52.037 0.242 0.000 0.616 152 A CB -1.526 17.636 19.000 0.269 0.000 0.823 152 A HN 0.602 nan 8.150 nan 0.000 0.442 153 A N -0.043 122.838 122.820 0.102 0.000 1.908 153 A HA 0.100 4.420 4.320 -0.000 0.000 0.218 153 A C 2.479 180.079 177.584 0.026 0.000 1.181 153 A CA 2.260 54.337 52.037 0.067 0.000 0.627 153 A CB -0.982 18.070 19.000 0.087 0.000 0.818 153 A HN 1.075 nan 8.150 nan 0.000 0.445 154 A N -0.723 122.098 122.820 0.003 0.000 1.969 154 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 154 A C 2.081 179.610 177.584 -0.092 0.000 1.169 154 A CA 1.632 53.646 52.037 -0.038 0.000 0.635 154 A CB -0.282 18.682 19.000 -0.059 0.000 0.810 154 A HN 0.341 nan 8.150 nan 0.000 0.445 155 K N 0.023 120.334 120.400 -0.147 0.000 2.026 155 K HA -0.037 4.283 4.320 -0.000 0.000 0.208 155 K C 1.794 178.368 176.600 -0.045 0.000 1.048 155 K CA 1.377 57.585 56.287 -0.132 0.000 0.929 155 K CB -0.643 31.772 32.500 -0.142 0.000 0.713 155 K HN 0.593 nan 8.250 nan 0.000 0.439 156 I N 1.725 122.289 120.570 -0.011 0.000 2.315 156 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 156 I C 1.432 177.545 176.117 -0.006 0.000 1.117 156 I CA 1.033 62.336 61.300 0.006 0.000 1.404 156 I CB -0.194 37.821 38.000 0.025 0.000 1.071 156 I HN 0.128 nan 8.210 nan 0.000 0.419 157 N N 0.567 119.260 118.700 -0.012 0.000 2.424 157 N HA 0.023 4.763 4.740 -0.000 0.000 0.178 157 N C 1.483 176.981 175.510 -0.019 0.000 1.060 157 N CA 1.078 54.118 53.050 -0.017 0.000 0.901 157 N CB 0.262 38.738 38.487 -0.018 0.000 0.979 157 N HN 0.410 nan 8.380 nan 0.000 0.451 158 G N 0.113 108.898 108.800 -0.025 0.000 2.155 158 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.257 158 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.257 158 G C -0.233 174.655 174.900 -0.021 0.000 0.983 158 G CA 0.691 45.776 45.100 -0.025 0.000 0.676 158 G HN 0.405 nan 8.290 nan 0.000 0.528 159 V N 0.951 120.856 119.914 -0.015 0.000 2.969 159 V HA 0.738 4.858 4.120 -0.000 0.000 0.304 159 V C -2.264 173.843 176.094 0.021 0.000 1.192 159 V CA -1.238 61.063 62.300 0.002 0.000 0.962 159 V CB 2.657 34.484 31.823 0.007 0.000 1.045 159 V HN 0.137 nan 8.190 nan 0.000 0.428 160 P HA 0.343 nan 4.420 nan 0.000 0.278 160 P C -0.534 176.866 177.300 0.166 0.000 1.258 160 P CA 0.004 63.144 63.100 0.067 0.000 0.811 160 P CB 1.552 33.271 31.700 0.033 0.000 1.063 161 F N 0.199 120.144 119.950 -0.009 0.000 2.083 161 F HA 0.338 4.865 4.527 -0.000 0.000 0.225 161 F C 0.709 176.510 175.800 0.001 0.000 1.146 161 F CA 0.388 58.386 58.000 -0.003 0.000 1.267 161 F CB -0.291 38.709 39.000 -0.000 0.000 1.684 161 F HN 0.237 nan 8.300 nan 0.000 0.436 162 E N 0.000 119.963 120.200 -0.394 0.000 2.725 162 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 162 E CA 0.000 56.160 56.400 -0.401 0.000 0.976 162 E CB 0.000 29.401 29.700 -0.498 0.000 0.812 162 E HN 0.000 nan 8.360 nan 0.000 0.440