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 1s5k_1_B DATA FIRST_RESID 2 DATA SEQUENCE DIRQMNKTHL EHWRGLRKQL XXXXXXXXXX ADGEEILQAD HLASFIAMAD DATA SEQUENCE GVAIGFADAS IRHDYVNGCD SSPVVFLEGI FVLPSFRQRG VAKQLIAAVQ DATA SEQUENCE RWGTNKGCRE MASDTSPENT ISQKVHQALG FEETERVIFY RKRC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.291 176.300 -0.016 0.000 2.045 2 D CA 0.000 53.995 54.000 -0.008 0.000 0.868 2 D CB 0.000 40.793 40.800 -0.012 0.000 0.688 3 I N 3.528 124.098 120.570 0.000 0.000 2.354 3 I HA 0.509 4.679 4.170 0.000 0.000 0.292 3 I C 0.333 176.475 176.117 0.043 0.000 0.989 3 I CA -0.657 60.651 61.300 0.014 0.000 1.188 3 I CB 1.235 39.245 38.000 0.018 0.000 1.342 3 I HN 0.197 nan 8.210 nan 0.000 0.457 4 R N 4.859 125.371 120.500 0.021 0.000 2.808 4 R HA 0.479 4.819 4.340 0.000 0.000 0.272 4 R C -1.081 175.206 176.300 -0.021 0.000 0.995 4 R CA -0.988 55.126 56.100 0.024 0.000 0.917 4 R CB 1.722 32.017 30.300 -0.009 0.000 1.217 4 R HN 0.485 nan 8.270 nan 0.000 0.471 5 Q N 2.313 122.090 119.800 -0.038 0.000 2.304 5 Q HA 0.128 4.468 4.340 0.000 0.000 0.260 5 Q C -0.262 175.585 176.000 -0.255 0.000 0.965 5 Q CA -0.262 55.330 55.803 -0.352 0.000 0.898 5 Q CB 1.042 29.580 28.738 -0.334 0.000 1.196 5 Q HN 0.596 nan 8.270 nan 0.000 0.402 6 M N 4.044 123.416 119.600 -0.379 0.000 2.248 6 M HA 0.026 4.506 4.480 0.000 0.000 0.345 6 M C -0.859 175.403 176.300 -0.064 0.000 1.243 6 M CA 0.442 55.647 55.300 -0.159 0.000 1.090 6 M CB 0.261 32.634 32.600 -0.378 0.000 1.683 6 M HN 0.788 nan 8.290 nan 0.000 0.450 7 N N 2.595 121.384 118.700 0.147 0.000 3.038 7 N HA 0.326 5.066 4.740 0.000 0.000 0.307 7 N C -0.239 175.172 175.510 -0.165 0.000 1.441 7 N CA -0.936 52.052 53.050 -0.104 0.000 0.772 7 N CB 0.651 39.053 38.487 -0.142 0.000 1.651 7 N HN 0.621 nan 8.380 nan 0.000 0.593 8 K N -0.841 119.456 120.400 -0.171 0.000 2.074 8 K HA -0.217 4.103 4.320 0.000 0.000 0.209 8 K C 1.530 178.038 176.600 -0.154 0.000 1.048 8 K CA 2.485 58.684 56.287 -0.147 0.000 0.926 8 K CB -0.659 31.772 32.500 -0.116 0.000 0.713 8 K HN 0.772 nan 8.250 nan 0.000 0.444 9 T N -1.223 113.191 114.554 -0.234 0.000 2.597 9 T HA -0.249 4.101 4.350 0.000 0.000 0.267 9 T C 1.568 176.195 174.700 -0.122 0.000 1.053 9 T CA 2.032 64.001 62.100 -0.219 0.000 1.165 9 T CB -1.033 67.649 68.868 -0.310 0.000 0.863 9 T HN 0.533 nan 8.240 nan 0.000 0.427 10 H N 1.074 120.142 119.070 -0.003 0.000 2.543 10 H HA 0.246 4.802 4.556 0.000 0.000 0.286 10 H C 2.222 177.582 175.328 0.054 0.000 1.037 10 H CA 0.551 56.629 56.048 0.050 0.000 1.250 10 H CB -0.454 29.312 29.762 0.007 0.000 1.373 10 H HN 0.231 nan 8.280 nan 0.000 0.580 11 L N 0.518 121.788 121.223 0.078 0.000 2.051 11 L HA -0.277 4.064 4.340 0.000 0.000 0.214 11 L C 2.503 179.470 176.870 0.162 0.000 1.076 11 L CA 1.403 56.285 54.840 0.071 0.000 0.758 11 L CB -0.145 41.904 42.059 -0.016 0.000 0.890 11 L HN 0.308 nan 8.230 nan 0.000 0.433 12 E N -0.938 119.300 120.200 0.063 0.000 2.028 12 E HA -0.214 4.136 4.350 0.000 0.000 0.191 12 E C 2.215 178.820 176.600 0.008 0.000 0.988 12 E CA 1.278 57.673 56.400 -0.009 0.000 0.799 12 E CB -0.069 29.556 29.700 -0.124 0.000 0.755 12 E HN 0.408 nan 8.360 nan 0.000 0.447 13 H N -1.536 117.592 119.070 0.096 0.000 2.352 13 H HA -0.160 4.396 4.556 0.000 0.000 0.299 13 H C 1.821 177.195 175.328 0.077 0.000 1.097 13 H CA 1.539 57.636 56.048 0.082 0.000 1.311 13 H CB -0.659 29.161 29.762 0.097 0.000 1.377 13 H HN 0.355 nan 8.280 nan 0.000 0.504 14 W N 2.558 123.869 121.300 0.017 0.000 2.338 14 W HA -0.179 4.481 4.660 0.000 0.000 0.304 14 W C 2.464 178.821 176.519 -0.271 0.000 1.212 14 W CA 1.520 58.760 57.345 -0.174 0.000 1.264 14 W CB -0.031 29.320 29.460 -0.181 0.000 1.142 14 W HN -0.005 nan 8.180 nan 0.000 0.512 15 R N -0.394 120.057 120.500 -0.083 0.000 2.092 15 R HA -0.062 4.278 4.340 0.000 0.000 0.231 15 R C 2.506 178.626 176.300 -0.300 0.000 1.119 15 R CA 1.377 57.297 56.100 -0.300 0.000 0.970 15 R CB -1.383 28.863 30.300 -0.090 0.000 0.864 15 R HN 0.381 nan 8.270 nan 0.000 0.440 16 G N 1.671 110.380 108.800 -0.152 0.000 2.440 16 G HA2 -0.216 3.744 3.960 0.000 0.000 0.218 16 G HA3 -0.216 3.744 3.960 0.000 0.000 0.218 16 G C 1.511 176.322 174.900 -0.148 0.000 1.154 16 G CA 0.461 45.498 45.100 -0.105 0.000 0.767 16 G HN 0.122 nan 8.290 nan 0.000 0.552 17 L N -0.634 120.493 121.223 -0.160 0.000 2.109 17 L HA 0.076 4.417 4.340 0.000 0.000 0.207 17 L C 2.931 179.575 176.870 -0.376 0.000 1.086 17 L CA 0.842 55.617 54.840 -0.109 0.000 0.760 17 L CB -0.363 41.829 42.059 0.222 0.000 0.910 17 L HN 0.155 nan 8.230 nan 0.000 0.437 18 R N 0.745 120.828 120.500 -0.695 0.000 2.096 18 R HA -0.215 4.125 4.340 0.000 0.000 0.235 18 R C 2.301 178.327 176.300 -0.456 0.000 1.127 18 R CA 1.413 57.068 56.100 -0.743 0.000 0.968 18 R CB -0.012 29.569 30.300 -1.197 0.000 0.861 18 R HN 0.023 nan 8.270 nan 0.000 0.440 19 K N 0.524 120.691 120.400 -0.389 0.000 2.103 19 K HA -0.171 4.149 4.320 0.000 0.000 0.207 19 K C 1.815 178.258 176.600 -0.260 0.000 1.048 19 K CA 1.757 57.885 56.287 -0.265 0.000 0.930 19 K CB 0.091 32.473 32.500 -0.196 0.000 0.716 19 K HN 0.316 nan 8.250 nan 0.000 0.444 20 Q N -0.432 119.153 119.800 -0.359 0.000 2.187 20 Q HA 0.002 4.342 4.340 0.000 0.000 0.199 20 Q C 0.670 176.331 176.000 -0.564 0.000 0.957 20 Q CA 0.265 55.817 55.803 -0.417 0.000 0.857 20 Q CB -0.074 28.404 28.738 -0.433 0.000 0.929 20 Q HN 0.236 nan 8.270 nan 0.000 0.453 33 D N 0.853 121.334 120.400 0.135 0.000 2.123 33 D HA -0.012 4.628 4.640 0.000 0.000 0.200 33 D C 1.943 178.278 176.300 0.057 0.000 0.976 33 D CA 1.509 55.602 54.000 0.155 0.000 0.831 33 D CB -0.311 40.659 40.800 0.283 0.000 0.974 33 D HN 0.485 nan 8.370 nan 0.000 0.469 34 G N 1.442 110.264 108.800 0.037 0.000 2.475 34 G HA2 -0.270 3.690 3.960 0.000 0.000 0.220 34 G HA3 -0.270 3.690 3.960 0.000 0.000 0.220 34 G C 1.595 176.326 174.900 -0.282 0.000 1.125 34 G CA 0.698 45.497 45.100 -0.501 0.000 0.755 34 G HN 0.134 nan 8.290 nan 0.000 0.565 35 E N 0.472 120.603 120.200 -0.114 0.000 2.007 35 E HA -0.112 4.238 4.350 0.000 0.000 0.194 35 E C 2.374 178.925 176.600 -0.082 0.000 0.999 35 E CA 1.309 57.658 56.400 -0.084 0.000 0.811 35 E CB -0.483 29.197 29.700 -0.033 0.000 0.762 35 E HN 0.489 nan 8.360 nan 0.000 0.450 36 E N 0.760 120.930 120.200 -0.050 0.000 2.118 36 E HA -0.134 4.216 4.350 0.000 0.000 0.195 36 E C 2.102 178.654 176.600 -0.080 0.000 0.992 36 E CA 0.941 57.321 56.400 -0.033 0.000 0.804 36 E CB -0.316 29.387 29.700 0.005 0.000 0.741 36 E HN 0.251 nan 8.360 nan 0.000 0.458 37 I N -0.304 120.183 120.570 -0.139 0.000 2.226 37 I HA -0.236 3.934 4.170 0.000 0.000 0.245 37 I C 1.846 177.840 176.117 -0.206 0.000 1.100 37 I CA 0.422 61.601 61.300 -0.202 0.000 1.374 37 I CB -0.218 37.596 38.000 -0.309 0.000 1.057 37 I HN 0.183 nan 8.210 nan 0.000 0.413 38 L N 0.283 121.379 121.223 -0.211 0.000 2.056 38 L HA -0.202 4.138 4.340 0.000 0.000 0.207 38 L C 2.525 179.335 176.870 -0.101 0.000 1.078 38 L CA 1.843 56.577 54.840 -0.176 0.000 0.749 38 L CB -0.988 40.966 42.059 -0.176 0.000 0.901 38 L HN 0.269 nan 8.230 nan 0.000 0.433 39 Q N -0.929 118.827 119.800 -0.074 0.000 2.172 39 Q HA 0.094 4.435 4.340 0.000 0.000 0.200 39 Q C 0.858 176.858 176.000 0.001 0.000 0.964 39 Q CA 0.817 56.603 55.803 -0.029 0.000 0.855 39 Q CB -0.095 28.635 28.738 -0.015 0.000 0.918 39 Q HN 0.481 nan 8.270 nan 0.000 0.444 40 A N 0.485 123.299 122.820 -0.011 0.000 2.316 40 A HA 0.088 4.408 4.320 0.000 0.000 0.284 40 A C 0.045 177.669 177.584 0.068 0.000 1.115 40 A CA -0.301 51.758 52.037 0.036 0.000 0.812 40 A CB 0.668 19.643 19.000 -0.042 0.000 1.064 40 A HN 0.129 nan 8.150 nan 0.000 0.489 41 D N -0.614 119.898 120.400 0.187 0.000 2.213 41 D HA -0.118 4.522 4.640 0.000 0.000 0.205 41 D C 1.481 177.957 176.300 0.293 0.000 0.961 41 D CA 1.575 55.705 54.000 0.217 0.000 0.853 41 D CB 0.012 40.923 40.800 0.185 0.000 0.967 41 D HN 0.725 nan 8.370 nan 0.000 0.496 42 H N -0.767 118.431 119.070 0.214 0.000 2.543 42 H HA 0.163 4.719 4.556 0.000 0.000 0.269 42 H C -0.247 175.344 175.328 0.438 0.000 1.005 42 H CA -0.108 56.101 56.048 0.268 0.000 1.146 42 H CB -0.203 29.703 29.762 0.239 0.000 1.353 42 H HN 0.080 nan 8.280 nan 0.000 0.595 43 L N 1.340 122.563 121.223 -0.000 0.000 2.346 43 L HA 0.733 5.073 4.340 0.000 0.000 0.274 43 L C -0.288 176.532 176.870 -0.084 0.000 1.007 43 L CA -1.119 53.706 54.840 -0.024 0.000 0.818 43 L CB 1.864 43.772 42.059 -0.252 0.000 1.284 43 L HN 0.398 nan 8.230 nan 0.000 0.424 44 A N 1.576 124.133 122.820 -0.438 0.000 2.566 44 A HA 0.838 5.158 4.320 0.000 0.000 0.297 44 A C -1.138 176.017 177.584 -0.715 0.000 1.059 44 A CA -0.431 51.093 52.037 -0.855 0.000 0.691 44 A CB 1.518 19.409 19.000 -1.850 0.000 1.282 44 A HN 0.529 nan 8.150 nan 0.000 0.401 45 S N 0.421 115.651 115.700 -0.783 0.000 2.526 45 S HA 0.867 5.337 4.470 0.000 0.000 0.293 45 S C -1.186 172.939 174.600 -0.792 0.000 1.092 45 S CA -0.256 57.657 58.200 -0.477 0.000 0.980 45 S CB 0.855 63.874 63.200 -0.302 0.000 1.048 45 S HN 0.476 nan 8.310 nan 0.000 0.483 46 F N 1.309 121.222 119.950 -0.061 0.000 2.522 46 F HA 0.689 5.216 4.527 0.000 0.000 0.324 46 F C -0.077 175.736 175.800 0.022 0.000 1.077 46 F CA -0.808 57.150 58.000 -0.070 0.000 0.944 46 F CB 1.147 40.097 39.000 -0.083 0.000 1.175 46 F HN 0.308 nan 8.300 nan 0.000 0.468 47 I N 1.531 122.151 120.570 0.083 0.000 2.582 47 I HA 0.630 4.800 4.170 0.000 0.000 0.292 47 I C -0.890 175.217 176.117 -0.017 0.000 1.066 47 I CA -0.784 60.540 61.300 0.039 0.000 1.053 47 I CB 2.078 40.007 38.000 -0.119 0.000 1.241 47 I HN 0.704 nan 8.210 nan 0.000 0.421 48 A N 7.675 130.486 122.820 -0.015 0.000 2.292 48 A HA 0.854 5.174 4.320 0.000 0.000 0.319 48 A C -0.512 176.989 177.584 -0.138 0.000 1.206 48 A CA -0.555 51.440 52.037 -0.071 0.000 0.835 48 A CB 0.736 19.688 19.000 -0.080 0.000 1.164 48 A HN 0.573 nan 8.150 nan 0.000 0.505 49 M N 1.732 121.251 119.600 -0.135 0.000 2.436 49 M HA 0.651 5.131 4.480 0.000 0.000 0.331 49 M C -0.189 176.014 176.300 -0.162 0.000 1.135 49 M CA -0.411 54.792 55.300 -0.162 0.000 0.987 49 M CB 1.470 34.010 32.600 -0.100 0.000 1.687 49 M HN 0.775 nan 8.290 nan 0.000 0.445 50 A N 1.764 124.463 122.820 -0.201 0.000 2.335 50 A HA 0.561 4.881 4.320 0.000 0.000 0.304 50 A C -0.022 177.540 177.584 -0.036 0.000 1.118 50 A CA -0.400 51.582 52.037 -0.092 0.000 0.757 50 A CB 0.640 19.576 19.000 -0.107 0.000 1.188 50 A HN 0.946 nan 8.150 nan 0.000 0.460 51 D N 1.868 122.274 120.400 0.010 0.000 2.701 51 D HA -0.144 4.496 4.640 0.000 0.000 0.235 51 D C 1.217 177.514 176.300 -0.004 0.000 1.155 51 D CA 2.823 56.833 54.000 0.017 0.000 0.649 51 D CB -1.059 39.766 40.800 0.042 0.000 1.050 51 D HN 2.181 nan 8.370 nan 0.000 0.425 52 G N -2.111 106.673 108.800 -0.027 0.000 2.148 52 G HA2 -0.232 3.728 3.960 0.000 0.000 0.254 52 G HA3 -0.232 3.728 3.960 0.000 0.000 0.254 52 G C 0.294 175.118 174.900 -0.126 0.000 0.981 52 G CA 0.290 45.374 45.100 -0.026 0.000 0.670 52 G HN 0.906 nan 8.290 nan 0.000 0.528 53 V N 0.509 120.293 119.914 -0.217 0.000 2.555 53 V HA 0.799 4.919 4.120 0.000 0.000 0.302 53 V C 0.700 176.537 176.094 -0.428 0.000 1.038 53 V CA -0.540 61.483 62.300 -0.462 0.000 0.887 53 V CB 1.774 33.463 31.823 -0.223 0.000 0.991 53 V HN 1.131 nan 8.190 nan 0.000 0.434 54 A N 4.660 127.154 122.820 -0.544 0.000 2.444 54 A HA 0.539 4.859 4.320 0.000 0.000 0.273 54 A C 0.440 177.919 177.584 -0.174 0.000 1.136 54 A CA 0.008 51.905 52.037 -0.234 0.000 0.799 54 A CB -0.368 18.609 19.000 -0.038 0.000 1.081 54 A HN 1.057 nan 8.150 nan 0.000 0.509 55 I N 0.184 120.606 120.570 -0.247 0.000 4.082 55 I HA 0.585 4.755 4.170 0.000 0.000 0.337 55 I C 0.638 176.659 176.117 -0.160 0.000 1.352 55 I CA 0.158 61.260 61.300 -0.330 0.000 1.097 55 I CB 0.262 37.649 38.000 -1.021 0.000 1.048 55 I HN 0.566 nan 8.210 nan 0.000 0.393 56 G N 0.936 109.726 108.800 -0.017 0.000 2.616 56 G HA2 0.573 4.533 3.960 0.000 0.000 0.294 56 G HA3 0.573 4.533 3.960 0.000 0.000 0.294 56 G C -1.564 173.464 174.900 0.213 0.000 1.489 56 G CA -0.599 44.534 45.100 0.056 0.000 0.836 56 G HN 0.284 nan 8.290 nan 0.000 0.527 57 F N -0.751 119.268 119.950 0.115 0.000 2.662 57 F HA 0.939 5.466 4.527 0.000 0.000 0.312 57 F C -0.558 175.339 175.800 0.162 0.000 1.113 57 F CA -1.485 56.608 58.000 0.156 0.000 0.951 57 F CB 1.677 40.823 39.000 0.244 0.000 1.344 57 F HN 1.135 nan 8.300 nan 0.000 0.462 58 A N 1.596 124.555 122.820 0.231 0.000 2.408 58 A HA 0.648 4.968 4.320 0.000 0.000 0.295 58 A C -1.933 175.888 177.584 0.395 0.000 1.040 58 A CA -0.658 51.465 52.037 0.144 0.000 0.707 58 A CB 1.058 20.115 19.000 0.094 0.000 1.235 58 A HN 0.704 nan 8.150 nan 0.000 0.418 59 D N 1.101 121.738 120.400 0.394 0.000 2.175 59 D HA 0.718 5.358 4.640 0.000 0.000 0.248 59 D C 0.100 176.545 176.300 0.241 0.000 1.047 59 D CA 0.409 54.616 54.000 0.346 0.000 0.883 59 D CB 2.004 43.049 40.800 0.409 0.000 1.180 59 D HN 0.820 nan 8.370 nan 0.000 0.438 60 A N 0.861 123.774 122.820 0.156 0.000 2.532 60 A HA 0.824 5.145 4.320 0.000 0.000 0.290 60 A C -0.753 176.973 177.584 0.237 0.000 1.143 60 A CA -0.561 51.607 52.037 0.218 0.000 0.728 60 A CB 1.692 20.828 19.000 0.226 0.000 1.317 60 A HN 0.563 nan 8.150 nan 0.000 0.414 61 S N -0.433 115.534 115.700 0.445 0.000 2.588 61 S HA 0.685 5.155 4.470 0.000 0.000 0.269 61 S C -1.415 173.482 174.600 0.495 0.000 1.157 61 S CA -0.645 57.840 58.200 0.475 0.000 0.824 61 S CB 1.037 64.418 63.200 0.303 0.000 1.126 61 S HN 0.717 nan 8.310 nan 0.000 0.464 62 I N 2.397 123.182 120.570 0.359 0.000 2.312 62 I HA 0.437 4.607 4.170 0.000 0.000 0.290 62 I C 0.283 176.414 176.117 0.024 0.000 1.008 62 I CA -0.468 60.889 61.300 0.095 0.000 1.226 62 I CB 0.967 38.949 38.000 -0.030 0.000 1.371 62 I HN 0.639 nan 8.210 nan 0.000 0.468 63 R N 5.697 126.177 120.500 -0.035 0.000 2.312 63 R HA 0.341 4.681 4.340 0.000 0.000 0.311 63 R C -0.065 176.088 176.300 -0.245 0.000 1.004 63 R CA -0.535 55.540 56.100 -0.042 0.000 0.902 63 R CB 1.111 31.439 30.300 0.047 0.000 1.073 63 R HN 0.544 nan 8.270 nan 0.000 0.457 64 H N -0.979 118.127 119.070 0.060 0.000 2.705 64 H HA 0.168 4.724 4.556 0.000 0.000 0.269 64 H C -0.257 175.103 175.328 0.053 0.000 0.998 64 H CA 0.012 56.087 56.048 0.044 0.000 1.193 64 H CB 0.634 30.408 29.762 0.020 0.000 1.485 64 H HN 0.470 nan 8.280 nan 0.000 0.521 65 D N -0.282 120.206 120.400 0.147 0.000 2.506 65 D HA -0.008 4.632 4.640 0.000 0.000 0.272 65 D C -0.081 176.306 176.300 0.146 0.000 1.214 65 D CA -0.587 53.499 54.000 0.143 0.000 1.067 65 D CB 0.628 41.502 40.800 0.123 0.000 1.117 65 D HN 0.094 nan 8.370 nan 0.000 0.578 66 Y N 0.403 120.744 120.300 0.069 0.000 2.610 66 Y HA 0.198 4.748 4.550 0.000 0.000 0.332 66 Y C -0.571 175.381 175.900 0.088 0.000 1.201 66 Y CA 0.244 58.389 58.100 0.074 0.000 1.465 66 Y CB 0.373 38.875 38.460 0.069 0.000 1.283 66 Y HN -0.096 nan 8.280 nan 0.000 0.563 67 V N 6.781 126.288 119.914 -0.679 0.000 2.409 67 V HA 0.167 4.287 4.120 0.000 0.000 0.290 67 V C -0.757 174.912 176.094 -0.709 0.000 1.017 67 V CA -1.386 60.643 62.300 -0.451 0.000 0.841 67 V CB 1.185 32.973 31.823 -0.059 0.000 1.003 67 V HN 0.812 nan 8.190 nan 0.000 0.426 68 N N 3.491 121.918 118.700 -0.455 0.000 2.294 68 N HA 0.295 5.035 4.740 0.000 0.000 0.263 68 N C 1.301 176.777 175.510 -0.057 0.000 1.281 68 N CA 1.567 54.528 53.050 -0.149 0.000 0.846 68 N CB 0.347 38.901 38.487 0.111 0.000 1.061 68 N HN 1.140 nan 8.380 nan 0.000 0.478 69 G N 0.393 109.189 108.800 -0.007 0.000 2.179 69 G HA2 -0.287 3.673 3.960 0.000 0.000 0.260 69 G HA3 -0.287 3.673 3.960 0.000 0.000 0.260 69 G C -0.053 174.854 174.900 0.011 0.000 0.977 69 G CA 0.147 45.263 45.100 0.028 0.000 0.641 69 G HN 0.687 nan 8.290 nan 0.000 0.533 70 C N 1.103 120.376 119.300 -0.044 0.000 2.382 70 C HA 0.619 5.079 4.460 0.000 0.000 0.327 70 C C 0.847 175.840 174.990 0.004 0.000 1.250 70 C CA 0.087 59.092 59.018 -0.021 0.000 1.707 70 C CB 1.411 29.130 27.740 -0.036 0.000 2.272 70 C HN 0.529 nan 8.230 nan 0.000 0.506 71 D N 0.326 120.743 120.400 0.029 0.000 2.398 71 D HA 0.117 4.757 4.640 0.000 0.000 0.210 71 D C 0.613 176.939 176.300 0.044 0.000 1.094 71 D CA 0.095 54.126 54.000 0.051 0.000 0.839 71 D CB 0.081 40.911 40.800 0.051 0.000 0.963 71 D HN 0.518 nan 8.370 nan 0.000 0.506 72 S N -1.414 114.303 115.700 0.029 0.000 2.671 72 S HA 0.781 5.251 4.470 0.000 0.000 0.299 72 S C -0.533 174.080 174.600 0.022 0.000 1.116 72 S CA -0.721 57.495 58.200 0.026 0.000 0.912 72 S CB 2.272 65.480 63.200 0.015 0.000 1.130 72 S HN -0.025 nan 8.310 nan 0.000 0.501 73 S N 1.244 116.958 115.700 0.023 0.000 2.533 73 S HA 0.697 5.167 4.470 0.000 0.000 0.271 73 S C -2.888 171.718 174.600 0.011 0.000 1.143 73 S CA -1.014 57.196 58.200 0.017 0.000 0.891 73 S CB 1.117 64.349 63.200 0.052 0.000 1.105 73 S HN 0.875 nan 8.310 nan 0.000 0.468 74 P HA 0.523 nan 4.420 nan 0.000 0.275 74 P C -1.117 176.135 177.300 -0.080 0.000 1.266 74 P CA -0.462 62.560 63.100 -0.129 0.000 0.793 74 P CB 0.478 31.985 31.700 -0.322 0.000 1.074 75 V N -0.077 119.796 119.914 -0.068 0.000 2.735 75 V HA 0.252 4.372 4.120 0.000 0.000 0.310 75 V C 0.053 176.186 176.094 0.065 0.000 1.061 75 V CA -0.876 61.435 62.300 0.019 0.000 0.913 75 V CB 2.106 33.978 31.823 0.083 0.000 1.005 75 V HN 0.342 nan 8.190 nan 0.000 0.428 76 V N 2.843 122.811 119.914 0.090 0.000 2.432 76 V HA 0.480 4.600 4.120 0.000 0.000 0.275 76 V C -0.598 175.629 176.094 0.222 0.000 1.043 76 V CA -0.370 62.036 62.300 0.178 0.000 0.925 76 V CB 0.818 32.756 31.823 0.192 0.000 0.985 76 V HN 0.643 nan 8.190 nan 0.000 0.466 77 F N 5.074 125.133 119.950 0.183 0.000 2.467 77 F HA 0.623 5.150 4.527 0.000 0.000 0.336 77 F C -0.308 175.597 175.800 0.175 0.000 1.123 77 F CA -1.222 56.871 58.000 0.155 0.000 0.964 77 F CB 1.826 40.892 39.000 0.110 0.000 1.136 77 F HN 0.466 nan 8.300 nan 0.000 0.447 78 L N 6.610 127.791 121.223 -0.071 0.000 2.454 78 L HA 0.257 4.598 4.340 0.000 0.000 0.284 78 L C 1.069 178.100 176.870 0.268 0.000 1.139 78 L CA 0.425 55.310 54.840 0.075 0.000 0.911 78 L CB -0.015 42.006 42.059 -0.064 0.000 1.262 78 L HN 0.605 nan 8.230 nan 0.000 0.453 79 E N 3.508 123.934 120.200 0.378 0.000 2.208 79 E HA 0.175 4.525 4.350 0.000 0.000 0.193 79 E C 0.725 177.472 176.600 0.244 0.000 0.988 79 E CA 0.810 57.430 56.400 0.366 0.000 0.828 79 E CB 0.179 30.042 29.700 0.271 0.000 0.763 79 E HN 0.739 nan 8.360 nan 0.000 0.478 80 G N 0.187 109.102 108.800 0.191 0.000 2.616 80 G HA2 0.538 4.498 3.960 0.000 0.000 0.294 80 G HA3 0.538 4.498 3.960 0.000 0.000 0.294 80 G C -1.713 173.182 174.900 -0.007 0.000 1.489 80 G CA -0.646 44.526 45.100 0.119 0.000 0.836 80 G HN 0.045 nan 8.290 nan 0.000 0.527 81 I N 0.192 120.675 120.570 -0.146 0.000 2.722 81 I HA 0.831 5.002 4.170 0.000 0.000 0.292 81 I C -2.151 173.779 176.117 -0.311 0.000 1.267 81 I CA -1.103 60.003 61.300 -0.322 0.000 1.036 81 I CB 2.088 39.974 38.000 -0.191 0.000 1.281 81 I HN 0.618 nan 8.210 nan 0.000 0.423 82 F N 7.033 126.543 119.950 -0.734 0.000 2.628 82 F HA 0.742 5.269 4.527 0.000 0.000 0.309 82 F C -1.952 173.673 175.800 -0.291 0.000 1.108 82 F CA -0.428 57.305 58.000 -0.444 0.000 0.971 82 F CB 1.790 40.560 39.000 -0.384 0.000 1.279 82 F HN 0.104 nan 8.300 nan 0.000 0.441 83 V N 6.271 125.689 119.914 -0.826 0.000 2.577 83 V HA 0.354 4.474 4.120 0.000 0.000 0.303 83 V C -0.179 175.402 176.094 -0.856 0.000 1.042 83 V CA -1.018 60.945 62.300 -0.562 0.000 0.872 83 V CB 1.855 33.502 31.823 -0.294 0.000 0.998 83 V HN 0.758 nan 8.190 nan 0.000 0.423 84 L N 6.365 127.330 121.223 -0.430 0.000 2.593 84 L HA -0.007 4.334 4.340 0.000 0.000 0.287 84 L C -1.135 175.660 176.870 -0.126 0.000 1.243 84 L CA -0.603 54.133 54.840 -0.172 0.000 0.890 84 L CB 0.542 42.693 42.059 0.153 0.000 1.134 84 L HN 0.488 nan 8.230 nan 0.000 0.502 85 P HA -0.238 nan 4.420 nan 0.000 0.215 85 P C 1.575 178.858 177.300 -0.029 0.000 1.163 85 P CA 1.804 64.864 63.100 -0.065 0.000 0.894 85 P CB 0.108 31.804 31.700 -0.007 0.000 0.791 86 S N -2.290 113.414 115.700 0.006 0.000 2.469 86 S HA -0.108 4.362 4.470 0.000 0.000 0.238 86 S C 1.303 175.778 174.600 -0.208 0.000 0.998 86 S CA 1.008 59.152 58.200 -0.094 0.000 0.957 86 S CB -1.445 61.680 63.200 -0.126 0.000 0.764 86 S HN 0.045 nan 8.310 nan 0.000 0.514 87 F N 1.658 121.560 119.950 -0.079 0.000 2.641 87 F HA 0.438 4.965 4.527 0.000 0.000 0.302 87 F C 1.219 176.961 175.800 -0.096 0.000 1.098 87 F CA -0.807 57.147 58.000 -0.077 0.000 1.318 87 F CB 0.140 39.095 39.000 -0.074 0.000 1.035 87 F HN -0.087 nan 8.300 nan 0.000 0.551 88 R N 0.550 121.057 120.500 0.012 0.000 2.582 88 R HA 0.196 4.536 4.340 0.000 0.000 0.271 88 R C 0.499 176.778 176.300 -0.035 0.000 1.078 88 R CA -0.004 56.074 56.100 -0.036 0.000 1.127 88 R CB 0.197 30.452 30.300 -0.075 0.000 1.038 88 R HN 0.300 nan 8.270 nan 0.000 0.500 89 Q N 0.402 120.179 119.800 -0.038 0.000 2.493 89 Q HA -0.247 4.093 4.340 0.000 0.000 0.278 89 Q C -0.176 175.810 176.000 -0.024 0.000 1.216 89 Q CA 0.867 56.650 55.803 -0.033 0.000 0.875 89 Q CB -1.036 27.680 28.738 -0.036 0.000 1.262 89 Q HN 0.624 nan 8.270 nan 0.000 0.468 90 R N -0.841 119.652 120.500 -0.011 0.000 2.549 90 R HA 0.289 4.629 4.340 0.000 0.000 0.344 90 R C 1.163 177.462 176.300 -0.000 0.000 0.979 90 R CA 0.414 56.515 56.100 0.001 0.000 1.140 90 R CB 1.127 31.445 30.300 0.029 0.000 1.377 90 R HN 0.382 nan 8.270 nan 0.000 0.541 91 G N 0.688 109.479 108.800 -0.014 0.000 2.176 91 G HA2 -0.293 3.667 3.960 0.000 0.000 0.253 91 G HA3 -0.293 3.667 3.960 0.000 0.000 0.253 91 G C 0.840 175.724 174.900 -0.027 0.000 0.979 91 G CA 0.333 45.420 45.100 -0.022 0.000 0.641 91 G HN 0.116 nan 8.290 nan 0.000 0.530 92 V N 0.785 120.685 119.914 -0.023 0.000 2.287 92 V HA -0.065 4.055 4.120 0.000 0.000 0.248 92 V C 3.247 179.304 176.094 -0.061 0.000 1.053 92 V CA 3.160 65.438 62.300 -0.035 0.000 1.027 92 V CB -1.117 30.687 31.823 -0.032 0.000 0.646 92 V HN 0.973 nan 8.190 nan 0.000 0.447 93 A N 0.070 122.843 122.820 -0.078 0.000 1.902 93 A HA -0.266 4.054 4.320 0.000 0.000 0.217 93 A C 2.340 179.875 177.584 -0.082 0.000 1.181 93 A CA 2.153 54.132 52.037 -0.098 0.000 0.623 93 A CB -0.532 18.393 19.000 -0.125 0.000 0.818 93 A HN 0.585 nan 8.150 nan 0.000 0.443 94 K N -0.872 119.489 120.400 -0.065 0.000 2.103 94 K HA -0.263 4.057 4.320 0.000 0.000 0.207 94 K C 2.139 178.703 176.600 -0.060 0.000 1.048 94 K CA 1.894 58.148 56.287 -0.054 0.000 0.930 94 K CB -0.162 32.312 32.500 -0.043 0.000 0.716 94 K HN 0.404 nan 8.250 nan 0.000 0.444 95 Q N 0.697 120.462 119.800 -0.059 0.000 2.049 95 Q HA 0.006 4.346 4.340 0.000 0.000 0.198 95 Q C 2.032 177.978 176.000 -0.090 0.000 0.971 95 Q CA 1.460 57.224 55.803 -0.063 0.000 0.833 95 Q CB -0.051 28.659 28.738 -0.046 0.000 0.896 95 Q HN 0.354 nan 8.270 nan 0.000 0.434 96 L N -0.376 120.796 121.223 -0.084 0.000 2.131 96 L HA -0.156 4.184 4.340 0.000 0.000 0.210 96 L C 2.049 178.821 176.870 -0.163 0.000 1.092 96 L CA 0.901 55.680 54.840 -0.102 0.000 0.759 96 L CB -0.331 41.698 42.059 -0.050 0.000 0.903 96 L HN 0.262 nan 8.230 nan 0.000 0.435 97 I N -0.566 119.936 120.570 -0.113 0.000 2.500 97 I HA -0.175 3.995 4.170 0.000 0.000 0.252 97 I C 2.707 178.757 176.117 -0.112 0.000 1.142 97 I CA 0.810 62.059 61.300 -0.085 0.000 1.451 97 I CB -0.315 37.679 38.000 -0.009 0.000 1.093 97 I HN 0.171 nan 8.210 nan 0.000 0.430 98 A N 0.820 123.569 122.820 -0.119 0.000 1.930 98 A HA -0.117 4.203 4.320 0.000 0.000 0.217 98 A C 2.525 180.001 177.584 -0.180 0.000 1.175 98 A CA 1.675 53.640 52.037 -0.119 0.000 0.627 98 A CB -0.658 18.286 19.000 -0.093 0.000 0.815 98 A HN 0.403 nan 8.150 nan 0.000 0.443 99 A N -0.617 122.031 122.820 -0.286 0.000 1.930 99 A HA 0.030 4.350 4.320 0.000 0.000 0.217 99 A C 2.194 179.347 177.584 -0.719 0.000 1.175 99 A CA 1.676 53.419 52.037 -0.489 0.000 0.627 99 A CB -0.778 17.829 19.000 -0.655 0.000 0.815 99 A HN 0.353 nan 8.150 nan 0.000 0.443 100 V N -0.155 119.369 119.914 -0.649 0.000 2.358 100 V HA -0.289 3.831 4.120 0.000 0.000 0.246 100 V C 2.689 178.780 176.094 -0.005 0.000 1.047 100 V CA 2.259 64.344 62.300 -0.359 0.000 1.035 100 V CB -0.688 31.064 31.823 -0.118 0.000 0.658 100 V HN 0.769 nan 8.190 nan 0.000 0.452 101 Q N 0.259 120.029 119.800 -0.050 0.000 2.050 101 Q HA -0.264 4.076 4.340 0.000 0.000 0.202 101 Q C 2.469 178.481 176.000 0.021 0.000 0.980 101 Q CA 2.114 57.914 55.803 -0.004 0.000 0.840 101 Q CB -0.173 28.530 28.738 -0.058 0.000 0.898 101 Q HN 0.611 nan 8.270 nan 0.000 0.424 102 R N -0.611 119.886 120.500 -0.004 0.000 2.096 102 R HA -0.224 4.116 4.340 0.000 0.000 0.240 102 R C 1.985 178.365 176.300 0.133 0.000 1.139 102 R CA 1.960 58.081 56.100 0.036 0.000 0.952 102 R CB -0.826 29.485 30.300 0.019 0.000 0.854 102 R HN 0.488 nan 8.270 nan 0.000 0.436 103 W N 0.933 122.216 121.300 -0.029 0.000 2.338 103 W HA -0.042 4.619 4.660 0.000 0.000 0.304 103 W C 1.976 178.536 176.519 0.068 0.000 1.212 103 W CA 2.232 59.623 57.345 0.078 0.000 1.264 103 W CB -0.719 28.875 29.460 0.222 0.000 1.142 103 W HN 0.271 nan 8.180 nan 0.000 0.512 104 G N -1.156 107.755 108.800 0.185 0.000 2.404 104 G HA2 -0.311 3.649 3.960 0.000 0.000 0.215 104 G HA3 -0.311 3.649 3.960 0.000 0.000 0.215 104 G C 1.458 176.293 174.900 -0.108 0.000 1.174 104 G CA 1.570 46.641 45.100 -0.049 0.000 0.780 104 G HN 0.302 nan 8.290 nan 0.000 0.537 105 T N 1.813 116.345 114.554 -0.037 0.000 2.759 105 T HA -0.186 4.164 4.350 0.000 0.000 0.269 105 T C 2.046 176.709 174.700 -0.061 0.000 1.042 105 T CA 2.036 64.110 62.100 -0.044 0.000 1.140 105 T CB -0.411 68.443 68.868 -0.024 0.000 0.864 105 T HN 0.564 nan 8.240 nan 0.000 0.455 106 N N -0.296 118.365 118.700 -0.065 0.000 2.322 106 N HA 0.104 4.844 4.740 0.000 0.000 0.194 106 N C 1.012 176.447 175.510 -0.125 0.000 1.126 106 N CA -0.002 53.007 53.050 -0.069 0.000 0.845 106 N CB 0.122 38.594 38.487 -0.024 0.000 0.976 106 N HN 0.140 nan 8.380 nan 0.000 0.475 107 K N 0.250 120.517 120.400 -0.222 0.000 2.410 107 K HA 0.251 4.571 4.320 0.000 0.000 0.200 107 K C 0.766 177.270 176.600 -0.159 0.000 1.023 107 K CA 0.192 56.318 56.287 -0.267 0.000 1.149 107 K CB -0.051 32.133 32.500 -0.526 0.000 0.859 107 K HN 0.395 nan 8.250 nan 0.000 0.514 108 G N 1.247 109.981 108.800 -0.110 0.000 2.137 108 G HA2 -0.255 3.705 3.960 0.000 0.000 0.237 108 G HA3 -0.255 3.705 3.960 0.000 0.000 0.237 108 G C 0.166 175.028 174.900 -0.063 0.000 1.002 108 G CA 0.010 45.069 45.100 -0.068 0.000 0.702 108 G HN 0.302 nan 8.290 nan 0.000 0.515 109 C N -0.101 119.153 119.300 -0.077 0.000 2.347 109 C HA 0.539 4.999 4.460 0.000 0.000 0.353 109 C C 1.790 176.758 174.990 -0.037 0.000 1.273 109 C CA -0.477 58.508 59.018 -0.056 0.000 1.861 109 C CB 0.913 28.620 27.740 -0.055 0.000 2.420 109 C HN 0.576 nan 8.230 nan 0.000 0.542 110 R N 1.010 121.495 120.500 -0.025 0.000 2.297 110 R HA 0.052 4.392 4.340 0.000 0.000 0.197 110 R C 0.657 176.943 176.300 -0.022 0.000 0.943 110 R CA 0.640 56.727 56.100 -0.022 0.000 1.038 110 R CB 0.209 30.500 30.300 -0.014 0.000 0.957 110 R HN 0.877 nan 8.270 nan 0.000 0.484 111 E N -0.059 120.132 120.200 -0.015 0.000 2.390 111 E HA 0.223 4.573 4.350 0.000 0.000 0.277 111 E C -1.431 175.172 176.600 0.004 0.000 0.939 111 E CA -0.884 55.508 56.400 -0.014 0.000 0.769 111 E CB 1.590 31.287 29.700 -0.005 0.000 1.251 111 E HN -0.104 nan 8.360 nan 0.000 0.450 112 M N 2.176 121.777 119.600 0.002 0.000 2.436 112 M HA 0.737 5.217 4.480 0.000 0.000 0.331 112 M C -1.649 174.710 176.300 0.100 0.000 1.135 112 M CA -0.387 54.942 55.300 0.048 0.000 0.987 112 M CB 1.806 34.430 32.600 0.039 0.000 1.687 112 M HN 0.779 nan 8.290 nan 0.000 0.445 113 A N 2.711 125.516 122.820 -0.026 0.000 2.479 113 A HA 0.942 5.262 4.320 0.000 0.000 0.296 113 A C -1.151 175.930 177.584 -0.838 0.000 1.121 113 A CA -0.560 51.349 52.037 -0.213 0.000 0.743 113 A CB 2.084 21.031 19.000 -0.087 0.000 1.323 113 A HN 0.831 nan 8.150 nan 0.000 0.415 114 S N -0.982 114.226 115.700 -0.819 0.000 2.636 114 S HA 0.690 5.160 4.470 0.000 0.000 0.268 114 S C -2.370 172.029 174.600 -0.335 0.000 1.159 114 S CA 0.114 57.800 58.200 -0.857 0.000 0.815 114 S CB 1.573 64.478 63.200 -0.492 0.000 1.130 114 S HN 1.415 nan 8.310 nan 0.000 0.471 115 D N -0.415 119.923 120.400 -0.104 0.000 2.599 115 D HA 0.726 5.366 4.640 0.000 0.000 0.252 115 D C -0.881 175.363 176.300 -0.094 0.000 1.232 115 D CA -0.345 53.637 54.000 -0.029 0.000 0.819 115 D CB 1.508 42.439 40.800 0.219 0.000 1.401 115 D HN 0.516 nan 8.370 nan 0.000 0.429 116 T N -0.999 113.497 114.554 -0.096 0.000 2.830 116 T HA 0.509 4.859 4.350 0.000 0.000 0.322 116 T C -1.331 173.354 174.700 -0.026 0.000 1.501 116 T CA -0.570 61.493 62.100 -0.062 0.000 1.036 116 T CB 1.213 70.006 68.868 -0.126 0.000 1.379 116 T HN 0.625 nan 8.240 nan 0.000 0.493 117 S N 2.125 117.824 115.700 -0.001 0.000 2.576 117 S HA 0.331 4.801 4.470 0.000 0.000 0.276 117 S C -1.611 172.987 174.600 -0.003 0.000 1.339 117 S CA -0.858 57.346 58.200 0.007 0.000 1.039 117 S CB 0.728 63.936 63.200 0.013 0.000 0.902 117 S HN 0.520 nan 8.310 nan 0.000 0.516 118 P HA -0.017 nan 4.420 nan 0.000 0.220 118 P C 0.433 177.734 177.300 0.001 0.000 1.148 118 P CA 1.031 64.130 63.100 -0.002 0.000 0.803 118 P CB 0.076 31.777 31.700 0.001 0.000 0.782 119 E N -1.649 118.554 120.200 0.005 0.000 2.442 119 E HA -0.019 4.331 4.350 0.000 0.000 0.195 119 E C 0.707 177.313 176.600 0.009 0.000 1.030 119 E CA 0.133 56.537 56.400 0.007 0.000 0.869 119 E CB -0.633 29.072 29.700 0.009 0.000 0.857 119 E HN 0.074 nan 8.360 nan 0.000 0.505 120 N N 0.939 119.644 118.700 0.009 0.000 2.968 120 N HA 0.029 4.769 4.740 0.000 0.000 0.271 120 N C 0.269 175.788 175.510 0.013 0.000 1.174 120 N CA 0.228 53.287 53.050 0.015 0.000 1.096 120 N CB 0.327 38.827 38.487 0.021 0.000 1.403 120 N HN -0.083 nan 8.380 nan 0.000 0.522 121 T N 2.271 116.832 114.554 0.012 0.000 2.746 121 T HA -0.022 4.328 4.350 0.000 0.000 0.267 121 T C 1.920 176.629 174.700 0.015 0.000 1.039 121 T CA 0.939 63.046 62.100 0.011 0.000 1.142 121 T CB 0.051 68.924 68.868 0.008 0.000 0.866 121 T HN 0.453 nan 8.240 nan 0.000 0.444 122 I N 0.505 121.082 120.570 0.013 0.000 2.179 122 I HA -0.171 3.999 4.170 0.000 0.000 0.242 122 I C 2.737 178.866 176.117 0.020 0.000 1.088 122 I CA 1.077 62.382 61.300 0.008 0.000 1.357 122 I CB -0.380 37.618 38.000 -0.003 0.000 1.051 122 I HN 0.240 nan 8.210 nan 0.000 0.409 123 S N 0.349 116.070 115.700 0.036 0.000 2.359 123 S HA -0.282 4.188 4.470 0.000 0.000 0.224 123 S C 2.031 176.731 174.600 0.167 0.000 1.035 123 S CA 1.732 59.984 58.200 0.087 0.000 1.018 123 S CB -0.248 63.009 63.200 0.095 0.000 0.876 123 S HN 0.441 nan 8.310 nan 0.000 0.448 124 Q N 0.348 120.197 119.800 0.082 0.000 2.112 124 Q HA -0.164 4.176 4.340 0.000 0.000 0.206 124 Q C 2.338 178.385 176.000 0.078 0.000 0.987 124 Q CA 1.704 57.539 55.803 0.054 0.000 0.858 124 Q CB -0.218 28.525 28.738 0.008 0.000 0.905 124 Q HN 0.554 nan 8.270 nan 0.000 0.420 125 K N -0.021 120.410 120.400 0.052 0.000 2.097 125 K HA -0.091 4.229 4.320 0.000 0.000 0.205 125 K C 2.111 178.736 176.600 0.042 0.000 1.050 125 K CA 1.134 57.445 56.287 0.040 0.000 0.938 125 K CB -0.004 32.508 32.500 0.020 0.000 0.718 125 K HN 0.010 nan 8.250 nan 0.000 0.442 126 V N 0.865 120.796 119.914 0.028 0.000 2.295 126 V HA -0.252 3.868 4.120 0.000 0.000 0.246 126 V C 1.863 177.951 176.094 -0.010 0.000 1.049 126 V CA 1.884 64.171 62.300 -0.022 0.000 1.024 126 V CB -0.622 31.149 31.823 -0.087 0.000 0.648 126 V HN 0.294 nan 8.190 nan 0.000 0.447 127 H N 0.238 119.283 119.070 -0.042 0.000 2.319 127 H HA -0.182 4.374 4.556 0.000 0.000 0.299 127 H C 2.467 177.883 175.328 0.146 0.000 1.092 127 H CA 2.100 58.128 56.048 -0.033 0.000 1.302 127 H CB -0.198 29.419 29.762 -0.240 0.000 1.373 127 H HN 0.520 nan 8.280 nan 0.000 0.497 128 Q N -0.131 119.786 119.800 0.195 0.000 2.084 128 Q HA -0.097 4.243 4.340 0.000 0.000 0.202 128 Q C 2.621 178.685 176.000 0.106 0.000 0.978 128 Q CA 1.111 57.001 55.803 0.144 0.000 0.844 128 Q CB -0.128 28.662 28.738 0.087 0.000 0.898 128 Q HN 0.514 nan 8.270 nan 0.000 0.426 129 A N 1.085 123.950 122.820 0.075 0.000 1.978 129 A HA -0.130 4.190 4.320 0.000 0.000 0.220 129 A C 1.869 179.480 177.584 0.045 0.000 1.170 129 A CA 1.073 53.135 52.037 0.043 0.000 0.636 129 A CB -0.504 18.508 19.000 0.019 0.000 0.810 129 A HN 0.311 nan 8.150 nan 0.000 0.448 130 L N -1.170 120.108 121.223 0.091 0.000 2.627 130 L HA 0.209 4.549 4.340 0.000 0.000 0.232 130 L C 1.522 178.394 176.870 0.003 0.000 1.150 130 L CA 0.476 55.360 54.840 0.073 0.000 0.917 130 L CB -0.271 41.876 42.059 0.147 0.000 1.104 130 L HN 0.600 nan 8.230 nan 0.000 0.445 131 G N -0.656 108.160 108.800 0.026 0.000 2.157 131 G HA2 -0.277 3.683 3.960 0.000 0.000 0.239 131 G HA3 -0.277 3.683 3.960 0.000 0.000 0.239 131 G C 0.045 174.886 174.900 -0.100 0.000 0.982 131 G CA -0.479 44.578 45.100 -0.072 0.000 0.650 131 G HN 0.170 nan 8.290 nan 0.000 0.527 132 F N 0.470 120.428 119.950 0.013 0.000 2.378 132 F HA 0.704 5.232 4.527 0.000 0.000 0.325 132 F C 0.797 176.609 175.800 0.020 0.000 1.097 132 F CA -0.685 57.330 58.000 0.025 0.000 1.079 132 F CB 1.177 40.222 39.000 0.076 0.000 1.240 132 F HN 0.014 nan 8.300 nan 0.000 0.519 133 E N 0.641 120.976 120.200 0.225 0.000 2.176 133 E HA 0.168 4.518 4.350 0.000 0.000 0.267 133 E C -0.976 175.682 176.600 0.097 0.000 0.893 133 E CA -0.723 55.748 56.400 0.118 0.000 0.761 133 E CB 1.242 30.984 29.700 0.070 0.000 1.133 133 E HN 0.536 nan 8.360 nan 0.000 0.409 134 E N 2.274 122.508 120.200 0.057 0.000 2.415 134 E HA -0.014 4.336 4.350 0.000 0.000 0.263 134 E C 0.168 176.785 176.600 0.029 0.000 0.995 134 E CA 0.478 56.891 56.400 0.021 0.000 0.915 134 E CB 0.715 30.419 29.700 0.008 0.000 0.951 134 E HN 0.684 nan 8.360 nan 0.000 0.449 135 T N 1.177 115.747 114.554 0.027 0.000 3.111 135 T HA 0.079 4.429 4.350 0.000 0.000 0.236 135 T C 0.270 174.989 174.700 0.032 0.000 0.984 135 T CA 0.230 62.352 62.100 0.035 0.000 1.195 135 T CB -0.076 68.818 68.868 0.044 0.000 0.929 135 T HN 0.668 nan 8.240 nan 0.000 0.431 136 E N 0.047 120.265 120.200 0.030 0.000 2.412 136 E HA 0.566 4.916 4.350 0.000 0.000 0.279 136 E C -1.615 174.996 176.600 0.018 0.000 0.984 136 E CA -1.312 55.104 56.400 0.027 0.000 0.788 136 E CB 1.657 31.380 29.700 0.039 0.000 1.277 136 E HN 0.136 nan 8.360 nan 0.000 0.455 137 R N 0.666 121.170 120.500 0.007 0.000 2.589 137 R HA 0.696 5.036 4.340 0.000 0.000 0.293 137 R C -0.532 175.753 176.300 -0.026 0.000 0.963 137 R CA -0.944 55.155 56.100 -0.001 0.000 0.905 137 R CB 2.110 32.408 30.300 -0.003 0.000 1.144 137 R HN 0.536 nan 8.270 nan 0.000 0.459 138 V N -0.316 119.566 119.914 -0.054 0.000 3.147 138 V HA 0.627 4.747 4.120 0.000 0.000 0.306 138 V C -0.784 175.202 176.094 -0.180 0.000 1.209 138 V CA -1.058 61.152 62.300 -0.151 0.000 1.023 138 V CB 2.210 33.837 31.823 -0.326 0.000 1.059 138 V HN 0.660 nan 8.190 nan 0.000 0.435 139 I N 2.453 122.889 120.570 -0.223 0.000 2.412 139 I HA 0.551 4.721 4.170 0.000 0.000 0.296 139 I C -0.919 174.947 176.117 -0.420 0.000 0.987 139 I CA -0.270 60.882 61.300 -0.248 0.000 1.180 139 I CB 1.684 39.548 38.000 -0.227 0.000 1.340 139 I HN 0.535 nan 8.210 nan 0.000 0.455 140 F N 4.509 124.293 119.950 -0.278 0.000 2.458 140 F HA 0.551 5.078 4.527 -0.000 0.000 0.330 140 F C -0.294 175.263 175.800 -0.405 0.000 1.082 140 F CA -0.264 57.622 58.000 -0.189 0.000 0.995 140 F CB 1.292 40.240 39.000 -0.086 0.000 1.170 140 F HN 0.232 nan 8.300 nan 0.000 0.478 141 Y N 1.044 121.474 120.300 0.217 0.000 2.633 141 Y HA 0.733 5.283 4.550 0.000 0.000 0.339 141 Y C -0.265 175.707 175.900 0.120 0.000 1.045 141 Y CA -1.185 56.991 58.100 0.126 0.000 1.098 141 Y CB 2.078 40.578 38.460 0.067 0.000 1.296 141 Y HN 0.436 nan 8.280 nan 0.000 0.494 142 R N 1.961 122.618 120.500 0.260 0.000 2.664 142 R HA 0.510 4.850 4.340 0.000 0.000 0.266 142 R C -2.305 174.065 176.300 0.118 0.000 1.046 142 R CA -0.823 55.370 56.100 0.155 0.000 0.885 142 R CB 2.368 32.729 30.300 0.102 0.000 1.254 142 R HN 0.830 nan 8.270 nan 0.000 0.465 143 K N 3.234 123.684 120.400 0.082 0.000 2.565 143 K HA 0.314 4.634 4.320 0.000 0.000 0.251 143 K C -0.970 175.655 176.600 0.043 0.000 0.956 143 K CA -0.806 55.516 56.287 0.058 0.000 0.809 143 K CB 1.443 33.972 32.500 0.049 0.000 1.267 143 K HN 0.769 nan 8.250 nan 0.000 0.438 144 R N 2.081 122.601 120.500 0.034 0.000 2.543 144 R HA 0.312 4.652 4.340 0.000 0.000 0.277 144 R C -0.304 176.009 176.300 0.022 0.000 1.074 144 R CA -0.621 55.494 56.100 0.026 0.000 1.076 144 R CB 0.096 30.408 30.300 0.021 0.000 0.993 144 R HN 0.451 nan 8.270 nan 0.000 0.459 145 C N 0.000 119.312 119.300 0.020 0.000 2.653 145 C HA 0.000 4.460 4.460 0.000 0.000 0.325 145 C CA 0.000 59.028 59.018 0.016 0.000 1.963 145 C CB 0.000 27.749 27.740 0.015 0.000 2.134 145 C HN 0.000 nan 8.230 nan 0.000 0.568