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 1xn1_1_C DATA FIRST_RESID 11 DATA SEQUENCE TSFKIAFIQA RWHADIVDEA RKSFVAELAA KTGGSVEVEI FDVPGAYEIP DATA SEQUENCE LHAKTLARTG RYAAIVGAAF VIDGGIYRHD FVATAVINGM MQVQLETEVP DATA SEQUENCE VLSVVLTPHH SKEHHDFFHA HFKVKGVEAA HAALQIVSER SRIA 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 11 T HA 0.000 nan 4.350 nan 0.000 0.228 11 T C 0.000 174.759 174.700 0.099 0.000 1.109 11 T CA 0.000 62.175 62.100 0.124 0.000 1.349 11 T CB 0.000 68.911 68.868 0.072 0.000 0.612 12 S N 3.272 119.009 115.700 0.062 0.000 2.416 12 S HA 0.709 5.179 4.470 -0.000 0.000 0.287 12 S C -0.536 174.122 174.600 0.095 0.000 1.139 12 S CA -0.547 57.645 58.200 -0.013 0.000 1.058 12 S CB -0.273 62.920 63.200 -0.013 0.000 0.967 12 S HN 0.488 nan 8.310 nan 0.000 0.495 13 F N 0.649 120.605 119.950 0.010 0.000 2.668 13 F HA 0.682 5.209 4.527 -0.000 0.000 0.309 13 F C -1.040 174.791 175.800 0.051 0.000 1.117 13 F CA -1.466 56.546 58.000 0.021 0.000 0.951 13 F CB 1.065 40.084 39.000 0.031 0.000 1.323 13 F HN 0.108 nan 8.300 nan 0.000 0.451 14 K N 2.573 123.178 120.400 0.342 0.000 2.156 14 K HA 0.708 5.028 4.320 -0.000 0.000 0.271 14 K C -1.129 175.827 176.600 0.593 0.000 0.995 14 K CA -0.582 55.899 56.287 0.325 0.000 0.890 14 K CB 2.058 34.657 32.500 0.166 0.000 1.073 14 K HN 0.637 nan 8.250 nan 0.000 0.454 15 I N 1.969 122.868 120.570 0.548 0.000 2.465 15 I HA 0.308 4.478 4.170 -0.000 0.000 0.291 15 I C -0.511 175.875 176.117 0.448 0.000 1.014 15 I CA -0.912 60.712 61.300 0.539 0.000 1.093 15 I CB 2.010 40.341 38.000 0.552 0.000 1.267 15 I HN 0.626 nan 8.210 nan 0.000 0.431 16 A N 6.484 129.404 122.820 0.167 0.000 2.252 16 A HA 0.488 4.808 4.320 -0.000 0.000 0.309 16 A C -1.022 176.655 177.584 0.155 0.000 1.285 16 A CA -0.209 51.810 52.037 -0.030 0.000 0.900 16 A CB 0.152 18.636 19.000 -0.861 0.000 1.157 16 A HN 0.596 nan 8.150 nan 0.000 0.536 17 F N 4.599 124.654 119.950 0.175 0.000 2.313 17 F HA 0.529 5.056 4.527 -0.000 0.000 0.369 17 F C -0.330 175.560 175.800 0.150 0.000 1.109 17 F CA -0.708 57.341 58.000 0.082 0.000 1.132 17 F CB 0.475 39.529 39.000 0.090 0.000 1.291 17 F HN 0.450 nan 8.300 nan 0.000 0.496 18 I N 6.336 126.827 120.570 -0.132 0.000 2.325 18 I HA 0.252 4.422 4.170 -0.000 0.000 0.291 18 I C -0.655 175.365 176.117 -0.161 0.000 1.019 18 I CA -0.502 60.798 61.300 0.000 0.000 1.302 18 I CB 1.163 39.156 38.000 -0.012 0.000 1.401 18 I HN 0.540 nan 8.210 nan 0.000 0.485 19 Q N 5.547 125.366 119.800 0.032 0.000 2.375 19 Q HA 0.803 5.143 4.340 -0.000 0.000 0.271 19 Q C -1.049 174.992 176.000 0.068 0.000 1.074 19 Q CA -1.060 54.768 55.803 0.041 0.000 0.808 19 Q CB 2.308 31.179 28.738 0.220 0.000 1.327 19 Q HN 0.671 nan 8.270 nan 0.000 0.441 20 A N 1.470 124.341 122.820 0.086 0.000 2.407 20 A HA 0.501 4.821 4.320 -0.000 0.000 0.248 20 A C 1.189 178.806 177.584 0.056 0.000 1.082 20 A CA 0.281 52.376 52.037 0.096 0.000 0.785 20 A CB 0.444 19.571 19.000 0.212 0.000 1.020 20 A HN 1.023 nan 8.150 nan 0.000 0.489 21 R N 1.116 121.561 120.500 -0.092 0.000 2.193 21 R HA 0.015 4.355 4.340 -0.000 0.000 0.213 21 R C 0.504 176.686 176.300 -0.197 0.000 1.055 21 R CA 0.903 56.885 56.100 -0.198 0.000 0.995 21 R CB -0.919 29.160 30.300 -0.368 0.000 0.893 21 R HN 0.830 nan 8.270 nan 0.000 0.459 22 W N -0.215 121.117 121.300 0.054 0.000 2.137 22 W HA 0.350 5.010 4.660 -0.000 0.000 0.344 22 W C 0.643 177.222 176.519 0.099 0.000 1.286 22 W CA 0.267 57.620 57.345 0.013 0.000 1.240 22 W CB 0.294 29.791 29.460 0.062 0.000 1.141 22 W HN 0.632 nan 8.180 nan 0.000 0.579 23 H N 0.344 119.667 119.070 0.422 0.000 2.580 23 H HA -0.264 4.292 4.556 -0.000 0.000 0.316 23 H C 1.286 176.708 175.328 0.157 0.000 1.073 23 H CA 0.449 56.675 56.048 0.296 0.000 1.135 23 H CB -1.433 28.557 29.762 0.381 0.000 1.437 23 H HN 0.540 nan 8.280 nan 0.000 0.404 24 A N 0.097 123.030 122.820 0.189 0.000 1.978 24 A HA -0.273 4.047 4.320 -0.000 0.000 0.220 24 A C 2.380 180.014 177.584 0.085 0.000 1.170 24 A CA 1.784 53.886 52.037 0.108 0.000 0.636 24 A CB -0.239 18.800 19.000 0.065 0.000 0.810 24 A HN 0.737 nan 8.150 nan 0.000 0.448 25 D N -0.163 120.321 120.400 0.140 0.000 2.190 25 D HA -0.162 4.478 4.640 -0.000 0.000 0.200 25 D C 1.744 178.066 176.300 0.036 0.000 0.992 25 D CA 1.634 55.732 54.000 0.164 0.000 0.854 25 D CB -0.014 40.985 40.800 0.332 0.000 0.936 25 D HN 0.570 nan 8.370 nan 0.000 0.462 26 I N -0.277 120.230 120.570 -0.105 0.000 2.556 26 I HA -0.137 4.033 4.170 -0.000 0.000 0.251 26 I C 2.623 178.421 176.117 -0.533 0.000 1.105 26 I CA 0.053 61.081 61.300 -0.452 0.000 1.436 26 I CB -0.156 37.391 38.000 -0.755 0.000 1.139 26 I HN -0.162 nan 8.210 nan 0.000 0.438 27 V N 1.605 121.305 119.914 -0.356 0.000 2.324 27 V HA -0.336 3.784 4.120 -0.000 0.000 0.250 27 V C 2.058 178.211 176.094 0.097 0.000 1.060 27 V CA 2.211 64.462 62.300 -0.082 0.000 1.042 27 V CB -0.628 31.251 31.823 0.093 0.000 0.650 27 V HN 0.419 nan 8.190 nan 0.000 0.450 28 D N -0.681 119.741 120.400 0.036 0.000 2.144 28 D HA -0.166 4.474 4.640 -0.000 0.000 0.199 28 D C 2.179 178.482 176.300 0.004 0.000 0.984 28 D CA 1.000 55.027 54.000 0.045 0.000 0.834 28 D CB -0.238 40.576 40.800 0.023 0.000 0.955 28 D HN 0.378 nan 8.370 nan 0.000 0.465 29 E N 0.469 120.621 120.200 -0.080 0.000 2.219 29 E HA -0.116 4.234 4.350 -0.000 0.000 0.198 29 E C 1.827 178.432 176.600 0.007 0.000 0.998 29 E CA 1.023 57.346 56.400 -0.128 0.000 0.818 29 E CB -0.242 29.246 29.700 -0.353 0.000 0.741 29 E HN 0.266 nan 8.360 nan 0.000 0.477 30 A N 0.125 123.034 122.820 0.149 0.000 1.878 30 A HA -0.068 4.252 4.320 -0.000 0.000 0.213 30 A C 2.174 179.850 177.584 0.154 0.000 1.192 30 A CA 1.316 53.477 52.037 0.208 0.000 0.619 30 A CB -0.404 18.818 19.000 0.370 0.000 0.837 30 A HN 0.200 nan 8.150 nan 0.000 0.446 31 R N 0.268 120.823 120.500 0.092 0.000 2.080 31 R HA -0.172 4.168 4.340 -0.000 0.000 0.236 31 R C 2.058 178.223 176.300 -0.225 0.000 1.137 31 R CA 2.038 57.902 56.100 -0.393 0.000 0.943 31 R CB -0.321 29.809 30.300 -0.283 0.000 0.846 31 R HN 0.468 nan 8.270 nan 0.000 0.431 32 K N -0.046 120.295 120.400 -0.099 0.000 2.009 32 K HA -0.153 4.167 4.320 -0.000 0.000 0.210 32 K C 2.329 178.895 176.600 -0.056 0.000 1.049 32 K CA 1.788 58.030 56.287 -0.076 0.000 0.929 32 K CB -0.359 32.112 32.500 -0.049 0.000 0.714 32 K HN 0.147 nan 8.250 nan 0.000 0.440 33 S N 0.461 116.149 115.700 -0.020 0.000 2.368 33 S HA -0.171 4.299 4.470 -0.000 0.000 0.225 33 S C 1.751 176.353 174.600 0.004 0.000 1.030 33 S CA 0.972 59.166 58.200 -0.010 0.000 0.999 33 S CB -0.325 62.880 63.200 0.007 0.000 0.844 33 S HN 0.315 nan 8.310 nan 0.000 0.459 34 F N 2.276 122.153 119.950 -0.122 0.000 2.010 34 F HA -0.103 4.424 4.527 -0.000 0.000 0.296 34 F C 2.246 177.954 175.800 -0.153 0.000 1.146 34 F CA 1.934 59.864 58.000 -0.118 0.000 1.181 34 F CB -1.048 37.871 39.000 -0.135 0.000 0.965 34 F HN 0.040 nan 8.300 nan 0.000 0.480 35 V N 0.848 120.644 119.914 -0.196 0.000 2.380 35 V HA -0.372 3.748 4.120 -0.000 0.000 0.251 35 V C 2.647 178.592 176.094 -0.248 0.000 1.063 35 V CA 1.803 63.940 62.300 -0.272 0.000 1.055 35 V CB -1.751 29.973 31.823 -0.165 0.000 0.657 35 V HN 0.586 nan 8.190 nan 0.000 0.455 36 A N -0.467 122.247 122.820 -0.176 0.000 1.829 36 A HA -0.247 4.073 4.320 -0.000 0.000 0.216 36 A C 2.215 179.689 177.584 -0.185 0.000 1.207 36 A CA 1.836 53.787 52.037 -0.143 0.000 0.622 36 A CB -0.774 18.168 19.000 -0.096 0.000 0.846 36 A HN 0.456 nan 8.150 nan 0.000 0.447 37 E N -0.155 119.926 120.200 -0.199 0.000 2.136 37 E HA -0.234 4.116 4.350 -0.000 0.000 0.208 37 E C 2.025 178.435 176.600 -0.317 0.000 1.035 37 E CA 1.351 57.600 56.400 -0.252 0.000 0.838 37 E CB -0.578 28.945 29.700 -0.294 0.000 0.748 37 E HN 0.605 nan 8.360 nan 0.000 0.459 38 L N -0.049 120.923 121.223 -0.418 0.000 1.910 38 L HA -0.225 4.115 4.340 -0.000 0.000 0.221 38 L C 2.497 179.198 176.870 -0.281 0.000 1.084 38 L CA 1.417 56.008 54.840 -0.415 0.000 0.779 38 L CB -0.783 40.929 42.059 -0.578 0.000 0.888 38 L HN 0.124 nan 8.230 nan 0.000 0.432 39 A N -0.293 122.374 122.820 -0.254 0.000 2.159 39 A HA -0.219 4.101 4.320 -0.000 0.000 0.222 39 A C 1.981 179.477 177.584 -0.147 0.000 1.163 39 A CA 1.823 53.750 52.037 -0.183 0.000 0.664 39 A CB -0.736 18.172 19.000 -0.153 0.000 0.803 39 A HN 0.553 nan 8.150 nan 0.000 0.470 40 A N -1.777 120.951 122.820 -0.152 0.000 2.337 40 A HA 0.345 4.665 4.320 -0.000 0.000 0.227 40 A C 1.203 178.725 177.584 -0.104 0.000 1.259 40 A CA 0.470 52.439 52.037 -0.114 0.000 0.870 40 A CB -0.011 18.926 19.000 -0.105 0.000 0.927 40 A HN 0.428 nan 8.150 nan 0.000 0.497 41 K N -1.251 119.076 120.400 -0.120 0.000 2.614 41 K HA 0.049 4.369 4.320 -0.000 0.000 0.198 41 K C 0.670 177.216 176.600 -0.091 0.000 1.338 41 K CA 0.930 57.162 56.287 -0.092 0.000 1.066 41 K CB 0.773 33.212 32.500 -0.103 0.000 1.119 41 K HN 0.457 nan 8.250 nan 0.000 0.609 42 T N -4.043 110.441 114.554 -0.116 0.000 3.092 42 T HA 0.122 4.472 4.350 -0.000 0.000 0.273 42 T C 1.038 175.670 174.700 -0.113 0.000 0.898 42 T CA 0.525 62.549 62.100 -0.126 0.000 0.868 42 T CB 0.679 69.426 68.868 -0.202 0.000 1.228 42 T HN 0.137 nan 8.240 nan 0.000 0.555 43 G N 1.374 110.111 108.800 -0.104 0.000 2.372 43 G HA2 0.224 4.184 3.960 -0.000 0.000 0.290 43 G HA3 0.224 4.184 3.960 -0.000 0.000 0.290 43 G C 1.336 176.181 174.900 -0.092 0.000 0.965 43 G CA 0.649 45.697 45.100 -0.086 0.000 1.263 43 G HN 1.811 nan 8.290 nan 0.000 0.498 44 G N -0.709 108.025 108.800 -0.111 0.000 2.220 44 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.269 44 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.269 44 G C 1.768 176.593 174.900 -0.125 0.000 0.977 44 G CA 1.789 46.825 45.100 -0.107 0.000 0.634 44 G HN 2.102 nan 8.290 nan 0.000 0.539 45 S N -0.916 114.699 115.700 -0.141 0.000 2.356 45 S HA 0.115 4.585 4.470 -0.000 0.000 0.223 45 S C 1.293 175.732 174.600 -0.269 0.000 1.032 45 S CA 1.572 59.676 58.200 -0.160 0.000 1.005 45 S CB -0.094 63.022 63.200 -0.140 0.000 0.867 45 S HN 0.806 nan 8.310 nan 0.000 0.449 46 V N 2.441 122.133 119.914 -0.370 0.000 2.368 46 V HA 0.558 4.678 4.120 -0.000 0.000 0.266 46 V C 0.237 176.137 176.094 -0.322 0.000 1.045 46 V CA 0.026 61.971 62.300 -0.591 0.000 0.899 46 V CB 0.179 31.565 31.823 -0.729 0.000 1.006 46 V HN 0.590 nan 8.190 nan 0.000 0.470 47 E N 4.616 124.685 120.200 -0.218 0.000 2.130 47 E HA 0.509 4.859 4.350 -0.000 0.000 0.284 47 E C -0.508 176.114 176.600 0.037 0.000 1.018 47 E CA -0.453 55.905 56.400 -0.071 0.000 0.817 47 E CB 1.543 31.229 29.700 -0.023 0.000 1.078 47 E HN 0.542 nan 8.360 nan 0.000 0.396 48 V N 5.096 125.035 119.914 0.040 0.000 2.304 48 V HA 0.173 4.293 4.120 -0.000 0.000 0.262 48 V C 0.310 176.500 176.094 0.159 0.000 1.061 48 V CA -0.576 61.816 62.300 0.154 0.000 0.872 48 V CB 0.203 32.093 31.823 0.112 0.000 1.077 48 V HN 0.804 nan 8.190 nan 0.000 0.480 49 E N 4.421 124.771 120.200 0.250 0.000 2.354 49 E HA 0.431 4.781 4.350 -0.000 0.000 0.269 49 E C -0.677 175.987 176.600 0.106 0.000 1.036 49 E CA -0.228 56.260 56.400 0.148 0.000 0.876 49 E CB 1.777 31.675 29.700 0.330 0.000 1.009 49 E HN 0.515 nan 8.360 nan 0.000 0.416 50 I N 3.360 123.834 120.570 -0.161 0.000 2.389 50 I HA 0.276 4.446 4.170 -0.000 0.000 0.288 50 I C -0.992 174.957 176.117 -0.279 0.000 0.999 50 I CA -0.601 60.683 61.300 -0.027 0.000 1.129 50 I CB 0.711 38.726 38.000 0.024 0.000 1.288 50 I HN 0.331 nan 8.210 nan 0.000 0.444 51 F N 3.668 123.708 119.950 0.149 0.000 2.495 51 F HA 0.415 4.942 4.527 -0.000 0.000 0.327 51 F C 0.039 175.915 175.800 0.126 0.000 1.103 51 F CA -0.931 57.156 58.000 0.145 0.000 0.949 51 F CB 1.306 40.413 39.000 0.179 0.000 1.142 51 F HN 0.309 nan 8.300 nan 0.000 0.457 52 D N 2.610 123.146 120.400 0.227 0.000 2.233 52 D HA 0.478 5.118 4.640 -0.000 0.000 0.240 52 D C -0.676 175.630 176.300 0.011 0.000 1.074 52 D CA -0.079 53.981 54.000 0.099 0.000 0.838 52 D CB 2.678 43.501 40.800 0.039 0.000 1.124 52 D HN 0.186 nan 8.370 nan 0.000 0.475 53 V N 3.680 123.567 119.914 -0.045 0.000 2.864 53 V HA 0.203 4.323 4.120 -0.000 0.000 0.314 53 V C -1.586 174.445 176.094 -0.105 0.000 1.073 53 V CA -1.839 60.376 62.300 -0.142 0.000 0.956 53 V CB 2.500 34.211 31.823 -0.187 0.000 1.023 53 V HN 0.296 nan 8.190 nan 0.000 0.435 54 P HA -0.010 nan 4.420 nan 0.000 0.208 54 P C 0.379 177.638 177.300 -0.068 0.000 1.189 54 P CA 1.373 64.395 63.100 -0.130 0.000 0.931 54 P CB 0.069 31.742 31.700 -0.046 0.000 0.783 55 G N -3.046 105.839 108.800 0.142 0.000 2.788 55 G HA2 0.473 4.433 3.960 -0.000 0.000 0.293 55 G HA3 0.473 4.433 3.960 -0.000 0.000 0.293 55 G C 0.688 175.738 174.900 0.250 0.000 1.305 55 G CA 0.041 45.357 45.100 0.361 0.000 1.005 55 G HN 0.185 nan 8.290 nan 0.000 0.496 56 A N -0.879 122.106 122.820 0.275 0.000 1.978 56 A HA -0.107 4.213 4.320 -0.000 0.000 0.220 56 A C 1.974 179.667 177.584 0.183 0.000 1.170 56 A CA 1.892 54.043 52.037 0.190 0.000 0.636 56 A CB -0.743 18.367 19.000 0.184 0.000 0.810 56 A HN 0.730 nan 8.150 nan 0.000 0.448 57 Y N 0.619 120.964 120.300 0.075 0.000 2.333 57 Y HA -0.133 4.417 4.550 -0.000 0.000 0.290 57 Y C 1.733 177.648 175.900 0.026 0.000 1.144 57 Y CA 1.970 60.098 58.100 0.046 0.000 1.228 57 Y CB -0.059 38.431 38.460 0.050 0.000 0.985 57 Y HN 0.373 nan 8.280 nan 0.000 0.542 58 E N -0.470 119.776 120.200 0.076 0.000 2.489 58 E HA 0.044 4.394 4.350 -0.000 0.000 0.193 58 E C 1.968 178.522 176.600 -0.077 0.000 1.057 58 E CA 0.254 56.629 56.400 -0.042 0.000 0.866 58 E CB -0.173 29.508 29.700 -0.032 0.000 0.916 58 E HN 0.518 nan 8.360 nan 0.000 0.500 59 I N 0.968 121.514 120.570 -0.041 0.000 2.133 59 I HA -0.161 4.009 4.170 -0.000 0.000 0.238 59 I C -0.772 175.321 176.117 -0.039 0.000 1.074 59 I CA 0.960 62.241 61.300 -0.032 0.000 1.342 59 I CB -1.360 36.625 38.000 -0.025 0.000 1.053 59 I HN 0.083 nan 8.210 nan 0.000 0.404 60 P HA -0.245 nan 4.420 nan 0.000 0.216 60 P C 1.839 179.095 177.300 -0.073 0.000 1.167 60 P CA 1.444 64.493 63.100 -0.084 0.000 0.914 60 P CB -0.091 31.540 31.700 -0.115 0.000 0.793 61 L N -1.194 119.981 121.223 -0.080 0.000 2.013 61 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 61 L C 2.269 179.134 176.870 -0.007 0.000 1.073 61 L CA 2.121 56.931 54.840 -0.051 0.000 0.753 61 L CB -1.790 40.237 42.059 -0.054 0.000 0.890 61 L HN 0.007 nan 8.230 nan 0.000 0.432 62 H N -0.325 118.670 119.070 -0.125 0.000 2.352 62 H HA -0.077 4.479 4.556 -0.000 0.000 0.299 62 H C 2.141 177.344 175.328 -0.208 0.000 1.097 62 H CA 1.714 57.668 56.048 -0.156 0.000 1.311 62 H CB -0.313 29.362 29.762 -0.145 0.000 1.377 62 H HN 0.507 nan 8.280 nan 0.000 0.504 63 A N 0.456 123.220 122.820 -0.092 0.000 1.933 63 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 63 A C 2.320 179.812 177.584 -0.153 0.000 1.175 63 A CA 1.879 53.817 52.037 -0.165 0.000 0.628 63 A CB -0.500 18.431 19.000 -0.115 0.000 0.814 63 A HN 0.481 nan 8.150 nan 0.000 0.444 64 K N -0.980 119.355 120.400 -0.107 0.000 1.984 64 K HA -0.118 4.202 4.320 -0.000 0.000 0.209 64 K C 2.084 178.628 176.600 -0.093 0.000 1.046 64 K CA 1.824 58.062 56.287 -0.082 0.000 0.934 64 K CB -0.483 31.981 32.500 -0.061 0.000 0.717 64 K HN 0.378 nan 8.250 nan 0.000 0.438 65 T N 2.200 116.687 114.554 -0.111 0.000 2.653 65 T HA -0.197 4.153 4.350 -0.000 0.000 0.268 65 T C 1.819 176.436 174.700 -0.138 0.000 1.035 65 T CA 1.760 63.792 62.100 -0.114 0.000 1.154 65 T CB -0.240 68.550 68.868 -0.130 0.000 0.862 65 T HN 0.171 nan 8.240 nan 0.000 0.441 66 L N 0.471 121.537 121.223 -0.261 0.000 2.056 66 L HA -0.071 4.269 4.340 -0.000 0.000 0.207 66 L C 3.056 179.925 176.870 -0.002 0.000 1.078 66 L CA 1.202 55.894 54.840 -0.246 0.000 0.749 66 L CB -0.674 40.972 42.059 -0.689 0.000 0.901 66 L HN 0.258 nan 8.230 nan 0.000 0.433 67 A N 0.175 122.964 122.820 -0.052 0.000 1.940 67 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 67 A C 2.305 179.915 177.584 0.043 0.000 1.176 67 A CA 1.497 53.554 52.037 0.032 0.000 0.631 67 A CB -0.484 18.504 19.000 -0.019 0.000 0.814 67 A HN 0.372 nan 8.150 nan 0.000 0.446 68 R N -0.457 120.048 120.500 0.008 0.000 2.235 68 R HA -0.054 4.286 4.340 -0.000 0.000 0.213 68 R C 2.175 178.485 176.300 0.016 0.000 1.059 68 R CA 1.385 57.488 56.100 0.005 0.000 0.997 68 R CB -0.576 29.717 30.300 -0.011 0.000 0.884 68 R HN 0.766 nan 8.270 nan 0.000 0.462 69 T N -2.442 112.136 114.554 0.039 0.000 2.962 69 T HA -0.019 4.331 4.350 -0.000 0.000 0.270 69 T C 1.628 176.327 174.700 -0.002 0.000 1.088 69 T CA 0.972 63.090 62.100 0.030 0.000 1.127 69 T CB -0.091 68.820 68.868 0.072 0.000 0.883 69 T HN 0.405 nan 8.240 nan 0.000 0.493 70 G N 1.625 110.433 108.800 0.013 0.000 2.155 70 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.257 70 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.257 70 G C 0.968 175.817 174.900 -0.084 0.000 0.983 70 G CA 0.428 45.519 45.100 -0.015 0.000 0.676 70 G HN 0.591 nan 8.290 nan 0.000 0.528 71 R N -1.341 119.030 120.500 -0.216 0.000 2.173 71 R HA 0.199 4.539 4.340 -0.000 0.000 0.208 71 R C 0.302 176.264 176.300 -0.563 0.000 1.035 71 R CA 0.710 56.531 56.100 -0.466 0.000 1.004 71 R CB 0.194 30.049 30.300 -0.742 0.000 0.917 71 R HN 0.515 nan 8.270 nan 0.000 0.462 72 Y N -0.919 119.420 120.300 0.066 0.000 2.420 72 Y HA 0.415 4.965 4.550 -0.000 0.000 0.334 72 Y C 0.887 176.823 175.900 0.060 0.000 1.094 72 Y CA -0.870 57.292 58.100 0.102 0.000 1.126 72 Y CB 1.342 39.860 38.460 0.097 0.000 1.217 72 Y HN -0.144 nan 8.280 nan 0.000 0.462 73 A N 1.462 124.400 122.820 0.197 0.000 2.308 73 A HA 0.694 5.014 4.320 -0.000 0.000 0.217 73 A C 0.575 178.148 177.584 -0.017 0.000 1.216 73 A CA 0.715 52.743 52.037 -0.015 0.000 0.864 73 A CB -0.219 18.603 19.000 -0.297 0.000 0.902 73 A HN 0.829 nan 8.150 nan 0.000 0.499 74 A N -0.851 122.047 122.820 0.130 0.000 2.583 74 A HA 0.654 4.974 4.320 -0.000 0.000 0.292 74 A C -1.424 176.247 177.584 0.145 0.000 1.045 74 A CA -0.415 51.688 52.037 0.109 0.000 0.672 74 A CB 0.529 19.599 19.000 0.115 0.000 1.283 74 A HN 0.247 nan 8.150 nan 0.000 0.419 75 I N 0.591 121.194 120.570 0.055 0.000 2.686 75 I HA 0.562 4.732 4.170 -0.000 0.000 0.295 75 I C -1.084 174.993 176.117 -0.067 0.000 1.114 75 I CA -1.101 60.183 61.300 -0.027 0.000 1.038 75 I CB 2.306 40.240 38.000 -0.109 0.000 1.238 75 I HN 0.371 nan 8.210 nan 0.000 0.420 76 V N 3.417 123.240 119.914 -0.151 0.000 2.444 76 V HA 0.573 4.693 4.120 -0.000 0.000 0.294 76 V C 0.312 176.109 176.094 -0.496 0.000 1.022 76 V CA -0.525 61.574 62.300 -0.335 0.000 0.850 76 V CB 1.756 33.262 31.823 -0.528 0.000 0.992 76 V HN 0.912 nan 8.190 nan 0.000 0.426 77 G N 3.252 111.827 108.800 -0.375 0.000 2.335 77 G HA2 0.669 4.629 3.960 -0.000 0.000 0.314 77 G HA3 0.669 4.629 3.960 -0.000 0.000 0.314 77 G C -0.350 174.338 174.900 -0.354 0.000 1.129 77 G CA -0.175 44.735 45.100 -0.316 0.000 0.912 77 G HN 1.082 nan 8.290 nan 0.000 0.443 78 A N 1.432 124.014 122.820 -0.396 0.000 2.330 78 A HA 0.984 5.304 4.320 -0.000 0.000 0.313 78 A C -0.014 177.586 177.584 0.027 0.000 1.124 78 A CA -0.082 51.830 52.037 -0.208 0.000 0.774 78 A CB 1.510 20.316 19.000 -0.324 0.000 1.198 78 A HN 2.120 nan 8.150 nan 0.000 0.465 79 A N 1.508 124.438 122.820 0.183 0.000 2.597 79 A HA 0.658 4.978 4.320 -0.000 0.000 0.292 79 A C -1.571 176.267 177.584 0.423 0.000 1.057 79 A CA -0.374 51.822 52.037 0.264 0.000 0.674 79 A CB 0.610 19.727 19.000 0.195 0.000 1.278 79 A HN 1.360 nan 8.150 nan 0.000 0.416 80 F N 2.510 122.558 119.950 0.163 0.000 2.307 80 F HA 0.501 5.028 4.527 -0.000 0.000 0.369 80 F C -0.633 175.132 175.800 -0.058 0.000 1.076 80 F CA -0.739 57.278 58.000 0.028 0.000 1.149 80 F CB 0.907 39.752 39.000 -0.258 0.000 1.410 80 F HN 0.357 nan 8.300 nan 0.000 0.481 81 V N 7.409 127.344 119.914 0.036 0.000 2.368 81 V HA 0.261 4.381 4.120 -0.000 0.000 0.266 81 V C 0.329 176.246 176.094 -0.295 0.000 1.045 81 V CA -0.112 62.143 62.300 -0.075 0.000 0.899 81 V CB 0.841 32.694 31.823 0.051 0.000 1.006 81 V HN 0.569 nan 8.190 nan 0.000 0.470 82 I N 3.019 123.295 120.570 -0.489 0.000 2.797 82 I HA 0.369 4.539 4.170 -0.000 0.000 0.307 82 I C 0.199 175.892 176.117 -0.706 0.000 1.033 82 I CA -0.711 60.178 61.300 -0.686 0.000 1.071 82 I CB 2.069 39.520 38.000 -0.913 0.000 1.255 82 I HN 0.464 nan 8.210 nan 0.000 0.445 83 D N 3.767 123.555 120.400 -1.020 0.000 2.416 83 D HA 0.048 4.688 4.640 -0.000 0.000 0.240 83 D C 1.211 177.245 176.300 -0.443 0.000 1.250 83 D CA 0.013 53.395 54.000 -1.031 0.000 0.967 83 D CB 1.002 41.305 40.800 -0.829 0.000 1.059 83 D HN 0.757 nan 8.370 nan 0.000 0.512 84 G N 2.392 111.019 108.800 -0.288 0.000 2.601 84 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.214 84 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.214 84 G C 1.280 176.095 174.900 -0.143 0.000 1.132 84 G CA 0.660 45.657 45.100 -0.171 0.000 0.761 84 G HN 0.851 nan 8.290 nan 0.000 0.550 85 G N -0.774 107.933 108.800 -0.156 0.000 2.347 85 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.247 85 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.247 85 G C 1.096 175.906 174.900 -0.148 0.000 1.037 85 G CA 0.874 45.899 45.100 -0.124 0.000 0.622 85 G HN 0.411 nan 8.290 nan 0.000 0.521 86 I N -0.412 120.035 120.570 -0.205 0.000 2.726 86 I HA 0.377 4.547 4.170 -0.000 0.000 0.243 86 I C 1.036 176.864 176.117 -0.481 0.000 1.082 86 I CA 0.330 61.383 61.300 -0.411 0.000 1.447 86 I CB -0.274 37.359 38.000 -0.612 0.000 1.250 86 I HN 0.246 nan 8.210 nan 0.000 0.453 87 Y N -0.018 120.262 120.300 -0.033 0.000 2.528 87 Y HA 0.570 5.120 4.550 -0.000 0.000 0.335 87 Y C 0.342 176.268 175.900 0.043 0.000 1.093 87 Y CA -1.201 56.900 58.100 0.002 0.000 1.134 87 Y CB 0.551 39.001 38.460 -0.017 0.000 1.253 87 Y HN -0.200 nan 8.280 nan 0.000 0.478 88 R N 2.380 123.046 120.500 0.277 0.000 2.370 88 R HA 0.038 4.378 4.340 -0.000 0.000 0.309 88 R C 0.736 177.176 176.300 0.233 0.000 1.059 88 R CA -0.178 56.072 56.100 0.251 0.000 0.981 88 R CB 0.198 30.642 30.300 0.240 0.000 0.972 88 R HN 0.825 nan 8.270 nan 0.000 0.437 89 H N 2.760 121.813 119.070 -0.030 0.000 2.384 89 H HA -0.089 4.467 4.556 -0.000 0.000 0.300 89 H C 0.893 176.176 175.328 -0.074 0.000 1.057 89 H CA 1.284 57.298 56.048 -0.057 0.000 1.370 89 H CB -0.268 29.426 29.762 -0.114 0.000 1.417 89 H HN 0.641 nan 8.280 nan 0.000 0.527 90 D N 1.178 121.061 120.400 -0.861 0.000 2.203 90 D HA -0.234 4.406 4.640 -0.000 0.000 0.199 90 D C 1.988 178.063 176.300 -0.376 0.000 0.997 90 D CA 1.015 54.611 54.000 -0.673 0.000 0.863 90 D CB -1.273 39.071 40.800 -0.760 0.000 0.928 90 D HN 0.412 nan 8.370 nan 0.000 0.458 91 F N 0.618 120.482 119.950 -0.143 0.000 2.102 91 F HA -0.151 4.376 4.527 -0.000 0.000 0.298 91 F C 2.735 178.507 175.800 -0.047 0.000 1.105 91 F CA 0.972 58.924 58.000 -0.080 0.000 1.239 91 F CB -0.440 38.516 39.000 -0.072 0.000 0.991 91 F HN -0.114 nan 8.300 nan 0.000 0.474 92 V N 0.116 120.107 119.914 0.128 0.000 2.244 92 V HA -0.308 3.812 4.120 -0.000 0.000 0.244 92 V C 2.619 178.782 176.094 0.115 0.000 1.042 92 V CA 1.705 64.070 62.300 0.110 0.000 1.006 92 V CB -1.457 30.387 31.823 0.036 0.000 0.641 92 V HN 0.375 nan 8.190 nan 0.000 0.446 93 A N -0.058 122.780 122.820 0.030 0.000 1.929 93 A HA -0.372 3.948 4.320 -0.000 0.000 0.221 93 A C 2.355 179.941 177.584 0.004 0.000 1.211 93 A CA 3.184 55.220 52.037 -0.001 0.000 0.657 93 A CB -1.337 17.603 19.000 -0.101 0.000 0.827 93 A HN 0.548 nan 8.150 nan 0.000 0.462 94 T N -0.118 114.427 114.554 -0.015 0.000 2.643 94 T HA 0.026 4.376 4.350 -0.000 0.000 0.264 94 T C 2.281 177.011 174.700 0.050 0.000 1.045 94 T CA 1.964 64.065 62.100 0.001 0.000 1.155 94 T CB -0.687 68.176 68.868 -0.009 0.000 0.863 94 T HN 0.735 nan 8.240 nan 0.000 0.420 95 A N 0.771 123.655 122.820 0.106 0.000 1.997 95 A HA -0.124 4.196 4.320 -0.000 0.000 0.221 95 A C 2.548 180.182 177.584 0.084 0.000 1.172 95 A CA 1.690 53.807 52.037 0.133 0.000 0.645 95 A CB -1.076 18.094 19.000 0.283 0.000 0.813 95 A HN 0.378 nan 8.150 nan 0.000 0.454 96 V N 0.137 120.110 119.914 0.098 0.000 2.346 96 V HA -0.158 3.962 4.120 -0.000 0.000 0.244 96 V C 2.368 178.471 176.094 0.015 0.000 1.037 96 V CA 1.468 63.799 62.300 0.051 0.000 1.029 96 V CB -0.491 31.384 31.823 0.087 0.000 0.663 96 V HN 0.514 nan 8.190 nan 0.000 0.454 97 I N 0.831 121.411 120.570 0.016 0.000 2.286 97 I HA -0.196 3.974 4.170 -0.000 0.000 0.248 97 I C 2.091 178.205 176.117 -0.005 0.000 1.115 97 I CA 1.612 62.912 61.300 -0.001 0.000 1.392 97 I CB -1.746 36.252 38.000 -0.004 0.000 1.065 97 I HN 0.454 nan 8.210 nan 0.000 0.418 98 N N 0.603 119.304 118.700 0.002 0.000 2.135 98 N HA -0.091 4.649 4.740 -0.000 0.000 0.186 98 N C 2.082 177.585 175.510 -0.012 0.000 1.027 98 N CA 1.017 54.066 53.050 -0.001 0.000 0.849 98 N CB -0.343 38.149 38.487 0.009 0.000 1.002 98 N HN 0.371 nan 8.380 nan 0.000 0.425 99 G N 1.812 110.602 108.800 -0.017 0.000 2.553 99 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.218 99 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.218 99 G C 1.460 176.335 174.900 -0.042 0.000 1.195 99 G CA 1.039 46.115 45.100 -0.040 0.000 0.779 99 G HN 0.156 nan 8.290 nan 0.000 0.577 100 M N -0.665 118.911 119.600 -0.041 0.000 2.065 100 M HA -0.096 4.384 4.480 -0.000 0.000 0.259 100 M C 2.616 178.894 176.300 -0.036 0.000 1.071 100 M CA 2.106 57.379 55.300 -0.045 0.000 1.109 100 M CB -0.446 32.126 32.600 -0.047 0.000 1.313 100 M HN 0.320 nan 8.290 nan 0.000 0.408 101 M N 0.728 120.312 119.600 -0.027 0.000 2.108 101 M HA -0.287 4.193 4.480 -0.000 0.000 0.257 101 M C 2.096 178.384 176.300 -0.020 0.000 1.071 101 M CA 2.003 57.290 55.300 -0.020 0.000 1.093 101 M CB -0.687 31.905 32.600 -0.014 0.000 1.345 101 M HN 0.320 nan 8.290 nan 0.000 0.403 102 Q N -0.931 118.855 119.800 -0.022 0.000 2.079 102 Q HA -0.125 4.215 4.340 -0.000 0.000 0.200 102 Q C 1.853 177.838 176.000 -0.026 0.000 0.974 102 Q CA 2.040 57.830 55.803 -0.022 0.000 0.840 102 Q CB -0.094 28.631 28.738 -0.023 0.000 0.898 102 Q HN 0.474 nan 8.270 nan 0.000 0.430 103 V N 2.143 122.037 119.914 -0.033 0.000 2.407 103 V HA -0.308 3.812 4.120 -0.000 0.000 0.248 103 V C 2.466 178.541 176.094 -0.031 0.000 1.055 103 V CA 2.270 64.548 62.300 -0.037 0.000 1.049 103 V CB -0.838 30.956 31.823 -0.050 0.000 0.662 103 V HN 0.585 nan 8.190 nan 0.000 0.455 104 Q N -0.227 119.556 119.800 -0.029 0.000 2.297 104 Q HA -0.069 4.271 4.340 -0.000 0.000 0.204 104 Q C 2.040 178.029 176.000 -0.018 0.000 0.962 104 Q CA 1.454 57.243 55.803 -0.023 0.000 0.879 104 Q CB -0.293 28.432 28.738 -0.022 0.000 0.947 104 Q HN 0.548 nan 8.270 nan 0.000 0.462 105 L N 0.323 121.536 121.223 -0.017 0.000 2.270 105 L HA -0.001 4.339 4.340 -0.000 0.000 0.210 105 L C 2.257 179.118 176.870 -0.014 0.000 1.104 105 L CA 0.708 55.540 54.840 -0.014 0.000 0.804 105 L CB -0.129 41.923 42.059 -0.012 0.000 0.937 105 L HN 0.271 nan 8.230 nan 0.000 0.450 106 E N -0.009 120.181 120.200 -0.017 0.000 2.021 106 E HA -0.147 4.203 4.350 -0.000 0.000 0.189 106 E C 2.011 178.602 176.600 -0.015 0.000 0.980 106 E CA 1.803 58.194 56.400 -0.016 0.000 0.803 106 E CB 0.056 29.744 29.700 -0.020 0.000 0.766 106 E HN 0.448 nan 8.360 nan 0.000 0.449 107 T N -1.410 113.134 114.554 -0.017 0.000 3.148 107 T HA 0.015 4.365 4.350 -0.000 0.000 0.253 107 T C 0.547 175.241 174.700 -0.010 0.000 1.134 107 T CA 0.139 62.231 62.100 -0.013 0.000 1.051 107 T CB 0.148 69.007 68.868 -0.015 0.000 0.959 107 T HN 0.045 nan 8.240 nan 0.000 0.525 108 E N -0.097 120.096 120.200 -0.012 0.000 2.586 108 E HA -0.134 4.216 4.350 -0.000 0.000 0.259 108 E C -0.875 175.718 176.600 -0.012 0.000 1.107 108 E CA 0.418 56.811 56.400 -0.012 0.000 0.754 108 E CB -1.878 27.815 29.700 -0.012 0.000 1.335 108 E HN 0.534 nan 8.360 nan 0.000 0.411 109 V N 0.792 120.700 119.914 -0.010 0.000 2.407 109 V HA 0.256 4.376 4.120 -0.000 0.000 0.291 109 V C -2.152 173.937 176.094 -0.009 0.000 1.018 109 V CA -1.676 60.621 62.300 -0.004 0.000 0.842 109 V CB 1.897 33.728 31.823 0.013 0.000 0.996 109 V HN -0.076 nan 8.190 nan 0.000 0.426 110 P HA 0.050 nan 4.420 nan 0.000 0.261 110 P C -0.704 176.594 177.300 -0.005 0.000 1.183 110 P CA 0.385 63.480 63.100 -0.009 0.000 0.761 110 P CB 0.435 32.128 31.700 -0.011 0.000 0.785 111 V N 5.730 125.634 119.914 -0.017 0.000 2.380 111 V HA 0.212 4.332 4.120 -0.000 0.000 0.286 111 V C 0.109 176.182 176.094 -0.036 0.000 1.015 111 V CA -0.622 61.657 62.300 -0.035 0.000 0.834 111 V CB 1.080 32.872 31.823 -0.051 0.000 1.009 111 V HN 0.321 nan 8.190 nan 0.000 0.428 112 L N 3.095 124.297 121.223 -0.035 0.000 2.418 112 L HA 0.532 4.872 4.340 -0.000 0.000 0.265 112 L C 0.693 177.516 176.870 -0.079 0.000 1.143 112 L CA 0.523 55.342 54.840 -0.035 0.000 0.809 112 L CB 1.408 43.465 42.059 -0.003 0.000 1.124 112 L HN 0.639 nan 8.230 nan 0.000 0.456 113 S N 0.768 116.431 115.700 -0.062 0.000 2.474 113 S HA 0.532 5.002 4.470 -0.000 0.000 0.321 113 S C -0.135 174.414 174.600 -0.084 0.000 1.080 113 S CA -0.609 57.546 58.200 -0.075 0.000 1.106 113 S CB 0.703 63.877 63.200 -0.044 0.000 0.984 113 S HN 0.334 nan 8.310 nan 0.000 0.464 114 V N 5.573 125.414 119.914 -0.122 0.000 3.006 114 V HA 0.253 4.373 4.120 -0.000 0.000 0.357 114 V C -0.147 175.911 176.094 -0.060 0.000 1.377 114 V CA -0.261 61.961 62.300 -0.131 0.000 1.198 114 V CB 0.790 32.514 31.823 -0.165 0.000 1.216 114 V HN 0.718 nan 8.190 nan 0.000 0.520 115 V N 4.235 124.138 119.914 -0.019 0.000 2.267 115 V HA 0.291 4.411 4.120 -0.000 0.000 0.254 115 V C -0.055 176.094 176.094 0.092 0.000 1.144 115 V CA -0.111 62.227 62.300 0.064 0.000 0.992 115 V CB 0.531 32.375 31.823 0.035 0.000 1.199 115 V HN 0.248 nan 8.190 nan 0.000 0.493 116 L N 3.494 124.823 121.223 0.178 0.000 2.343 116 L HA 0.631 4.971 4.340 -0.000 0.000 0.275 116 L C 0.462 177.483 176.870 0.252 0.000 1.056 116 L CA 0.131 55.081 54.840 0.184 0.000 0.804 116 L CB 1.236 43.374 42.059 0.132 0.000 1.203 116 L HN 0.367 nan 8.230 nan 0.000 0.440 117 T N 3.315 117.936 114.554 0.111 0.000 2.906 117 T HA 0.476 4.826 4.350 -0.000 0.000 0.302 117 T C -2.330 172.330 174.700 -0.067 0.000 1.002 117 T CA -0.772 61.327 62.100 -0.001 0.000 0.988 117 T CB 1.911 70.783 68.868 0.006 0.000 0.972 117 T HN 0.436 nan 8.240 nan 0.000 0.447 118 P HA 0.340 nan 4.420 nan 0.000 0.281 118 P C 0.593 177.781 177.300 -0.186 0.000 1.249 118 P CA -0.451 62.580 63.100 -0.115 0.000 0.810 118 P CB 1.117 32.715 31.700 -0.170 0.000 1.008 119 H N -0.116 118.965 119.070 0.018 0.000 2.353 119 H HA -0.033 4.523 4.556 -0.000 0.000 0.300 119 H C 0.857 176.012 175.328 -0.289 0.000 1.090 119 H CA 1.475 57.483 56.048 -0.068 0.000 1.327 119 H CB 0.178 29.970 29.762 0.050 0.000 1.383 119 H HN 0.518 nan 8.280 nan 0.000 0.508 120 H N -1.129 117.981 119.070 0.067 0.000 3.048 120 H HA 0.314 4.870 4.556 -0.000 0.000 0.296 120 H C 0.236 175.400 175.328 -0.274 0.000 1.508 120 H CA 0.208 56.226 56.048 -0.050 0.000 1.250 120 H CB 2.030 31.828 29.762 0.060 0.000 1.896 120 H HN 0.284 nan 8.280 nan 0.000 0.604 121 S N -2.036 113.782 115.700 0.197 0.000 3.425 121 S HA -0.162 4.308 4.470 -0.000 0.000 0.815 121 S C 0.844 175.557 174.600 0.189 0.000 1.102 121 S CA 0.809 59.089 58.200 0.134 0.000 1.114 121 S CB -1.037 62.211 63.200 0.081 0.000 0.716 121 S HN 1.080 nan 8.310 nan 0.000 0.321 122 K N 2.158 122.631 120.400 0.123 0.000 1.965 122 K HA -0.132 4.188 4.320 -0.000 0.000 0.218 122 K C 2.106 178.835 176.600 0.214 0.000 1.048 122 K CA 2.699 59.081 56.287 0.159 0.000 0.960 122 K CB -2.176 30.378 32.500 0.089 0.000 0.732 122 K HN 1.049 nan 8.250 nan 0.000 0.444 123 E N -0.113 120.164 120.200 0.129 0.000 2.196 123 E HA -0.366 3.984 4.350 -0.000 0.000 0.222 123 E C 2.103 178.865 176.600 0.269 0.000 1.072 123 E CA 2.076 58.551 56.400 0.124 0.000 0.902 123 E CB -0.702 28.997 29.700 -0.001 0.000 0.780 123 E HN 0.834 nan 8.360 nan 0.000 0.467 124 H N -0.749 118.477 119.070 0.260 0.000 2.256 124 H HA -0.132 4.424 4.556 -0.000 0.000 0.299 124 H C 2.422 178.085 175.328 0.558 0.000 1.071 124 H CA 1.374 57.666 56.048 0.406 0.000 1.280 124 H CB -0.148 29.840 29.762 0.377 0.000 1.370 124 H HN 0.223 nan 8.280 nan 0.000 0.490 125 H N 0.930 120.306 119.070 0.512 0.000 2.267 125 H HA -0.200 4.356 4.556 -0.000 0.000 0.291 125 H C 1.773 177.324 175.328 0.371 0.000 1.094 125 H CA 2.300 58.595 56.048 0.412 0.000 1.227 125 H CB -0.387 29.539 29.762 0.272 0.000 1.351 125 H HN 0.385 nan 8.280 nan 0.000 0.483 126 D N -0.242 120.365 120.400 0.346 0.000 2.156 126 D HA -0.243 4.397 4.640 -0.000 0.000 0.190 126 D C 2.158 178.573 176.300 0.193 0.000 0.998 126 D CA 1.598 55.718 54.000 0.200 0.000 0.842 126 D CB -1.175 39.729 40.800 0.174 0.000 0.974 126 D HN 0.369 nan 8.370 nan 0.000 0.447 127 F N 0.829 120.835 119.950 0.093 0.000 2.053 127 F HA -0.345 4.182 4.527 -0.000 0.000 0.295 127 F C 2.366 178.105 175.800 -0.102 0.000 1.102 127 F CA 1.785 59.757 58.000 -0.047 0.000 1.225 127 F CB -0.714 38.179 39.000 -0.179 0.000 0.961 127 F HN -0.096 nan 8.300 nan 0.000 0.495 128 F N -0.770 119.296 119.950 0.193 0.000 2.146 128 F HA -0.190 4.337 4.527 -0.000 0.000 0.298 128 F C 2.787 178.535 175.800 -0.087 0.000 1.096 128 F CA 1.642 59.672 58.000 0.050 0.000 1.275 128 F CB -1.121 37.916 39.000 0.062 0.000 1.008 128 F HN 0.183 nan 8.300 nan 0.000 0.480 129 H N 0.653 119.674 119.070 -0.083 0.000 2.426 129 H HA -0.173 4.383 4.556 -0.000 0.000 0.298 129 H C 1.955 177.240 175.328 -0.072 0.000 1.107 129 H CA 1.634 57.584 56.048 -0.164 0.000 1.298 129 H CB -0.133 29.511 29.762 -0.196 0.000 1.377 129 H HN 0.284 nan 8.280 nan 0.000 0.519 130 A N 0.818 123.687 122.820 0.082 0.000 1.831 130 A HA -0.138 4.182 4.320 -0.000 0.000 0.213 130 A C 2.413 179.930 177.584 -0.111 0.000 1.223 130 A CA 1.062 53.097 52.037 -0.002 0.000 0.604 130 A CB -1.222 17.737 19.000 -0.069 0.000 0.878 130 A HN 0.623 nan 8.150 nan 0.000 0.450 131 H N -1.864 116.990 119.070 -0.361 0.000 2.466 131 H HA -0.170 4.386 4.556 -0.000 0.000 0.297 131 H C 1.530 176.799 175.328 -0.098 0.000 1.113 131 H CA 1.742 57.590 56.048 -0.332 0.000 1.273 131 H CB -0.139 29.244 29.762 -0.631 0.000 1.371 131 H HN 0.463 nan 8.280 nan 0.000 0.528 132 F N 0.962 120.805 119.950 -0.179 0.000 2.604 132 F HA -0.043 4.484 4.527 -0.000 0.000 0.298 132 F C 2.549 178.251 175.800 -0.163 0.000 1.131 132 F CA 0.826 58.731 58.000 -0.158 0.000 1.457 132 F CB 0.016 38.902 39.000 -0.190 0.000 1.095 132 F HN 0.058 nan 8.300 nan 0.000 0.574 133 K N -0.282 120.088 120.400 -0.050 0.000 2.167 133 K HA -0.057 4.263 4.320 -0.000 0.000 0.203 133 K C 1.939 178.478 176.600 -0.101 0.000 1.052 133 K CA 0.913 57.160 56.287 -0.065 0.000 0.956 133 K CB 0.037 32.494 32.500 -0.073 0.000 0.735 133 K HN 0.089 nan 8.250 nan 0.000 0.451 134 V N 1.826 121.612 119.914 -0.212 0.000 2.358 134 V HA -0.200 3.920 4.120 -0.000 0.000 0.246 134 V C 2.253 178.227 176.094 -0.200 0.000 1.047 134 V CA 1.458 63.615 62.300 -0.238 0.000 1.035 134 V CB -0.337 31.222 31.823 -0.441 0.000 0.658 134 V HN 0.228 nan 8.190 nan 0.000 0.452 135 K N 0.762 120.987 120.400 -0.292 0.000 2.026 135 K HA -0.118 4.202 4.320 -0.000 0.000 0.208 135 K C 2.283 178.842 176.600 -0.067 0.000 1.048 135 K CA 1.609 57.763 56.287 -0.222 0.000 0.929 135 K CB -1.155 31.096 32.500 -0.414 0.000 0.713 135 K HN 0.525 nan 8.250 nan 0.000 0.439 136 G N 1.286 110.072 108.800 -0.023 0.000 2.491 136 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.218 136 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.218 136 G C 1.751 176.768 174.900 0.195 0.000 1.180 136 G CA 1.246 46.428 45.100 0.137 0.000 0.774 136 G HN 0.132 nan 8.290 nan 0.000 0.562 137 V N 0.894 120.860 119.914 0.088 0.000 2.214 137 V HA -0.246 3.874 4.120 -0.000 0.000 0.245 137 V C 2.657 178.863 176.094 0.187 0.000 1.047 137 V CA 2.514 64.867 62.300 0.089 0.000 0.998 137 V CB -0.883 30.991 31.823 0.085 0.000 0.633 137 V HN 0.513 nan 8.190 nan 0.000 0.446 138 E N 0.200 120.504 120.200 0.174 0.000 2.108 138 E HA -0.345 4.005 4.350 -0.000 0.000 0.203 138 E C 2.265 178.991 176.600 0.209 0.000 1.022 138 E CA 1.642 58.151 56.400 0.183 0.000 0.823 138 E CB -0.456 29.280 29.700 0.060 0.000 0.744 138 E HN 0.621 nan 8.360 nan 0.000 0.456 139 A N 1.548 124.489 122.820 0.203 0.000 1.873 139 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 139 A C 2.456 180.306 177.584 0.443 0.000 1.193 139 A CA 2.225 54.427 52.037 0.275 0.000 0.629 139 A CB -1.023 18.126 19.000 0.249 0.000 0.826 139 A HN 0.338 nan 8.150 nan 0.000 0.447 140 A N -0.866 122.225 122.820 0.451 0.000 1.869 140 A HA -0.301 4.019 4.320 -0.000 0.000 0.218 140 A C 2.069 179.667 177.584 0.024 0.000 1.203 140 A CA 1.962 54.025 52.037 0.043 0.000 0.638 140 A CB -1.286 17.518 19.000 -0.327 0.000 0.831 140 A HN 0.706 nan 8.150 nan 0.000 0.450 141 H N -0.589 118.528 119.070 0.079 0.000 2.319 141 H HA -0.157 4.399 4.556 -0.000 0.000 0.297 141 H C 2.586 177.967 175.328 0.087 0.000 1.097 141 H CA 1.805 57.890 56.048 0.060 0.000 1.285 141 H CB -0.652 29.134 29.762 0.041 0.000 1.368 141 H HN 0.556 nan 8.280 nan 0.000 0.495 142 A N 1.237 124.198 122.820 0.235 0.000 1.877 142 A HA -0.081 4.239 4.320 -0.000 0.000 0.216 142 A C 2.764 180.449 177.584 0.168 0.000 1.186 142 A CA 1.798 53.935 52.037 0.167 0.000 0.620 142 A CB -0.914 18.170 19.000 0.140 0.000 0.822 142 A HN 0.448 nan 8.150 nan 0.000 0.443 143 A N -0.066 122.898 122.820 0.240 0.000 1.892 143 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 143 A C 2.219 179.927 177.584 0.208 0.000 1.188 143 A CA 1.755 53.955 52.037 0.272 0.000 0.631 143 A CB -0.730 18.561 19.000 0.485 0.000 0.822 143 A HN 0.493 nan 8.150 nan 0.000 0.447 144 L N -1.208 120.137 121.223 0.204 0.000 1.994 144 L HA -0.249 4.091 4.340 -0.000 0.000 0.208 144 L C 2.964 179.906 176.870 0.120 0.000 1.071 144 L CA 1.923 56.886 54.840 0.204 0.000 0.745 144 L CB -0.758 41.392 42.059 0.151 0.000 0.892 144 L HN 0.596 nan 8.230 nan 0.000 0.431 145 Q N 0.085 119.951 119.800 0.110 0.000 2.077 145 Q HA -0.291 4.049 4.340 -0.000 0.000 0.206 145 Q C 2.253 178.277 176.000 0.039 0.000 0.989 145 Q CA 2.172 58.020 55.803 0.075 0.000 0.853 145 Q CB -0.132 28.654 28.738 0.080 0.000 0.907 145 Q HN 0.397 nan 8.270 nan 0.000 0.418 146 I N -0.197 120.394 120.570 0.035 0.000 2.163 146 I HA -0.212 3.958 4.170 -0.000 0.000 0.240 146 I C 2.090 178.180 176.117 -0.045 0.000 1.081 146 I CA 1.021 62.323 61.300 0.003 0.000 1.353 146 I CB -0.492 37.515 38.000 0.011 0.000 1.054 146 I HN 0.050 nan 8.210 nan 0.000 0.407 147 V N 0.029 119.886 119.914 -0.095 0.000 2.380 147 V HA -0.324 3.796 4.120 -0.000 0.000 0.251 147 V C 2.698 178.683 176.094 -0.181 0.000 1.063 147 V CA 2.134 64.286 62.300 -0.247 0.000 1.055 147 V CB -1.283 30.173 31.823 -0.612 0.000 0.657 147 V HN 0.596 nan 8.190 nan 0.000 0.455 148 S N -0.409 115.241 115.700 -0.083 0.000 2.335 148 S HA -0.237 4.233 4.470 -0.000 0.000 0.216 148 S C 2.072 176.658 174.600 -0.024 0.000 1.032 148 S CA 1.766 59.950 58.200 -0.028 0.000 1.000 148 S CB -0.309 62.906 63.200 0.025 0.000 0.928 148 S HN 0.615 nan 8.310 nan 0.000 0.434 149 E N 1.322 121.515 120.200 -0.013 0.000 2.114 149 E HA -0.163 4.187 4.350 -0.000 0.000 0.199 149 E C 2.240 178.827 176.600 -0.020 0.000 1.008 149 E CA 1.489 57.884 56.400 -0.009 0.000 0.810 149 E CB -0.271 29.428 29.700 -0.002 0.000 0.739 149 E HN 0.467 nan 8.360 nan 0.000 0.456 150 R N -0.346 120.132 120.500 -0.036 0.000 2.105 150 R HA -0.065 4.275 4.340 -0.000 0.000 0.239 150 R C 2.512 178.789 176.300 -0.038 0.000 1.135 150 R CA 1.389 57.465 56.100 -0.041 0.000 0.967 150 R CB -0.327 29.937 30.300 -0.061 0.000 0.861 150 R HN 0.131 nan 8.270 nan 0.000 0.442 151 S N 0.530 116.204 115.700 -0.043 0.000 2.368 151 S HA -0.097 4.373 4.470 -0.000 0.000 0.224 151 S C 1.842 176.433 174.600 -0.016 0.000 1.029 151 S CA 0.728 58.910 58.200 -0.030 0.000 0.988 151 S CB -0.177 63.006 63.200 -0.028 0.000 0.838 151 S HN 0.321 nan 8.310 nan 0.000 0.462 152 R N 0.882 121.376 120.500 -0.011 0.000 2.103 152 R HA -0.115 4.225 4.340 -0.000 0.000 0.242 152 R C 2.108 178.404 176.300 -0.006 0.000 1.142 152 R CA 1.479 57.576 56.100 -0.005 0.000 0.960 152 R CB -0.472 29.827 30.300 -0.002 0.000 0.858 152 R HN 0.399 nan 8.270 nan 0.000 0.439 153 I N 0.656 121.220 120.570 -0.009 0.000 2.090 153 I HA -0.185 3.985 4.170 -0.000 0.000 0.236 153 I C 1.574 177.685 176.117 -0.009 0.000 1.064 153 I CA 1.013 62.308 61.300 -0.009 0.000 1.324 153 I CB -0.494 37.499 38.000 -0.011 0.000 1.044 153 I HN 0.213 nan 8.210 nan 0.000 0.399 154 A N 0.000 122.812 122.820 -0.013 0.000 2.254 154 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 154 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 154 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 154 A HN 0.000 nan 8.150 nan 0.000 0.486