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 1f46_1_A DATA FIRST_RESID 6 DATA SEQUENCE RKEAVIIMNV AAHHGSELNG ELLLNSIQQA GFIFGDMNIY HRHLSPDGSG DATA SEQUENCE PALFSLANMV KPGTFDPEMK DFTTPGVTIF MQVPSYGDEL QLFKLMLQSA DATA SEQUENCE QHIADEVGGV VLDDQRRMMT PQKLREYQDI IREVKDANA 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.298 176.300 -0.003 0.000 0.893 6 R CA 0.000 56.097 56.100 -0.004 0.000 0.921 6 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 7 K N 1.092 121.492 120.400 -0.001 0.000 2.353 7 K HA 0.021 4.341 4.320 0.000 0.000 0.195 7 K C -0.078 176.522 176.600 0.000 0.000 1.031 7 K CA 0.632 56.919 56.287 -0.000 0.000 1.079 7 K CB 0.622 33.123 32.500 0.001 0.000 0.857 7 K HN 0.549 nan 8.250 nan 0.000 0.535 8 E N -0.824 119.377 120.200 0.002 0.000 2.407 8 E HA 0.690 5.040 4.350 0.000 0.000 0.279 8 E C -1.486 175.120 176.600 0.011 0.000 1.012 8 E CA -1.170 55.233 56.400 0.006 0.000 0.800 8 E CB 1.685 31.389 29.700 0.006 0.000 1.276 8 E HN -0.026 nan 8.360 nan 0.000 0.452 9 A N 0.563 123.396 122.820 0.021 0.000 2.586 9 A HA 0.656 4.976 4.320 0.000 0.000 0.290 9 A C -1.599 176.019 177.584 0.056 0.000 1.086 9 A CA -0.702 51.353 52.037 0.032 0.000 0.665 9 A CB 1.465 20.481 19.000 0.026 0.000 1.279 9 A HN 0.638 nan 8.150 nan 0.000 0.423 10 V N 2.172 122.130 119.914 0.072 0.000 2.409 10 V HA 0.386 4.506 4.120 0.000 0.000 0.291 10 V C -0.541 175.638 176.094 0.142 0.000 1.020 10 V CA -0.531 61.839 62.300 0.117 0.000 0.848 10 V CB 1.354 33.242 31.823 0.109 0.000 0.990 10 V HN 0.633 nan 8.190 nan 0.000 0.430 11 I N 6.370 127.041 120.570 0.169 0.000 2.337 11 I HA 0.424 4.594 4.170 0.000 0.000 0.291 11 I C -0.039 176.215 176.117 0.228 0.000 1.046 11 I CA 0.076 61.494 61.300 0.197 0.000 1.324 11 I CB 0.783 38.868 38.000 0.142 0.000 1.409 11 I HN 0.449 nan 8.210 nan 0.000 0.494 12 I N 7.725 128.453 120.570 0.264 0.000 2.509 12 I HA 0.513 4.684 4.170 0.000 0.000 0.293 12 I C 0.084 176.343 176.117 0.238 0.000 1.020 12 I CA -0.562 60.881 61.300 0.239 0.000 1.088 12 I CB 1.960 40.069 38.000 0.183 0.000 1.267 12 I HN 0.571 nan 8.210 nan 0.000 0.430 13 M N 4.043 123.737 119.600 0.158 0.000 2.716 13 M HA 0.658 5.138 4.480 0.000 0.000 0.278 13 M C -1.891 174.467 176.300 0.095 0.000 1.281 13 M CA -0.814 54.560 55.300 0.122 0.000 0.814 13 M CB 2.785 35.392 32.600 0.011 0.000 1.719 13 M HN 0.345 nan 8.290 nan 0.000 0.457 14 N N -0.141 118.600 118.700 0.067 0.000 2.416 14 N HA 0.657 5.397 4.740 0.000 0.000 0.276 14 N C -1.928 173.593 175.510 0.019 0.000 1.261 14 N CA -0.561 52.521 53.050 0.053 0.000 0.790 14 N CB 3.156 41.676 38.487 0.055 0.000 1.554 14 N HN 0.500 nan 8.380 nan 0.000 0.481 15 V N 0.905 120.826 119.914 0.012 0.000 2.376 15 V HA 0.662 4.783 4.120 0.000 0.000 0.287 15 V C -0.371 175.717 176.094 -0.011 0.000 1.015 15 V CA -0.531 61.761 62.300 -0.013 0.000 0.834 15 V CB 1.011 32.822 31.823 -0.019 0.000 1.001 15 V HN 0.850 nan 8.190 nan 0.000 0.428 16 A N 4.043 126.840 122.820 -0.038 0.000 2.356 16 A HA 0.974 5.294 4.320 0.000 0.000 0.323 16 A C 0.203 177.732 177.584 -0.091 0.000 1.119 16 A CA -0.244 51.769 52.037 -0.040 0.000 0.790 16 A CB 1.519 20.504 19.000 -0.025 0.000 1.273 16 A HN 1.219 nan 8.150 nan 0.000 0.452 17 A N 0.520 123.308 122.820 -0.053 0.000 2.366 17 A HA 0.507 4.827 4.320 0.000 0.000 0.249 17 A C 0.024 177.561 177.584 -0.078 0.000 1.084 17 A CA -0.208 51.796 52.037 -0.055 0.000 0.794 17 A CB -0.379 18.617 19.000 -0.006 0.000 1.034 17 A HN 0.926 nan 8.150 nan 0.000 0.491 18 H N 0.026 119.112 119.070 0.026 0.000 2.897 18 H HA 0.142 4.698 4.556 -0.000 0.000 0.347 18 H C 0.423 175.785 175.328 0.056 0.000 1.068 18 H CA 1.114 57.192 56.048 0.049 0.000 1.426 18 H CB 0.138 29.922 29.762 0.037 0.000 1.410 18 H HN 0.822 nan 8.280 nan 0.000 0.597 19 H N 1.376 120.514 119.070 0.114 0.000 3.125 19 H HA 0.069 4.625 4.556 0.000 0.000 0.310 19 H C 1.331 176.700 175.328 0.067 0.000 0.980 19 H CA 1.638 57.727 56.048 0.068 0.000 1.422 19 H CB -0.066 29.729 29.762 0.055 0.000 1.432 19 H HN 0.908 nan 8.280 nan 0.000 0.577 20 G N 2.775 111.343 108.800 -0.388 0.000 2.218 20 G HA2 -0.239 3.721 3.960 0.000 0.000 0.216 20 G HA3 -0.239 3.721 3.960 0.000 0.000 0.216 20 G C 0.150 174.991 174.900 -0.097 0.000 0.994 20 G CA 0.334 45.312 45.100 -0.204 0.000 0.637 20 G HN 1.127 nan 8.290 nan 0.000 0.505 21 S N -0.893 114.771 115.700 -0.060 0.000 2.740 21 S HA 0.861 5.331 4.470 0.000 0.000 0.300 21 S C -0.895 173.692 174.600 -0.022 0.000 1.147 21 S CA -0.505 57.682 58.200 -0.022 0.000 0.871 21 S CB 2.927 66.138 63.200 0.019 0.000 1.173 21 S HN 0.370 nan 8.310 nan 0.000 0.510 22 E N -0.099 120.094 120.200 -0.012 0.000 2.369 22 E HA 0.468 4.819 4.350 0.000 0.000 0.270 22 E C -1.082 175.509 176.600 -0.016 0.000 0.909 22 E CA -0.836 55.557 56.400 -0.011 0.000 0.775 22 E CB 1.972 31.668 29.700 -0.007 0.000 1.270 22 E HN 0.525 nan 8.360 nan 0.000 0.445 23 L N 1.701 122.913 121.223 -0.020 0.000 2.417 23 L HA 0.185 4.525 4.340 0.000 0.000 0.268 23 L C 0.731 177.541 176.870 -0.099 0.000 1.158 23 L CA -0.467 54.348 54.840 -0.042 0.000 0.819 23 L CB 0.138 42.180 42.059 -0.029 0.000 1.112 23 L HN 0.415 nan 8.230 nan 0.000 0.458 24 N N 1.517 120.145 118.700 -0.121 0.000 2.420 24 N HA 0.008 4.748 4.740 0.000 0.000 0.262 24 N C 0.913 176.228 175.510 -0.324 0.000 1.144 24 N CA 0.406 53.340 53.050 -0.195 0.000 0.952 24 N CB 1.776 40.182 38.487 -0.136 0.000 1.081 24 N HN 0.788 nan 8.380 nan 0.000 0.480 25 G N 3.735 112.141 108.800 -0.656 0.000 2.491 25 G HA2 -0.272 3.688 3.960 0.000 0.000 0.218 25 G HA3 -0.272 3.688 3.960 0.000 0.000 0.218 25 G C 1.167 175.685 174.900 -0.637 0.000 1.180 25 G CA 0.761 45.112 45.100 -1.249 0.000 0.774 25 G HN 0.740 nan 8.290 nan 0.000 0.562 26 E N -0.366 119.574 120.200 -0.432 0.000 2.077 26 E HA -0.100 4.250 4.350 0.000 0.000 0.193 26 E C 2.419 178.952 176.600 -0.113 0.000 0.989 26 E CA 0.756 57.069 56.400 -0.146 0.000 0.800 26 E CB -0.194 29.455 29.700 -0.085 0.000 0.746 26 E HN 0.320 nan 8.360 nan 0.000 0.452 27 L N 1.032 122.175 121.223 -0.133 0.000 2.046 27 L HA -0.161 4.179 4.340 0.000 0.000 0.208 27 L C 2.199 179.011 176.870 -0.096 0.000 1.077 27 L CA 1.307 56.091 54.840 -0.094 0.000 0.747 27 L CB -0.503 41.504 42.059 -0.086 0.000 0.896 27 L HN 0.144 nan 8.230 nan 0.000 0.432 28 L N -0.852 120.299 121.223 -0.119 0.000 2.017 28 L HA -0.200 4.140 4.340 0.000 0.000 0.208 28 L C 2.329 179.108 176.870 -0.152 0.000 1.073 28 L CA 1.867 56.640 54.840 -0.112 0.000 0.745 28 L CB -0.670 41.344 42.059 -0.076 0.000 0.894 28 L HN 0.284 nan 8.230 nan 0.000 0.432 29 L N -0.443 120.708 121.223 -0.120 0.000 2.079 29 L HA -0.264 4.076 4.340 0.000 0.000 0.210 29 L C 2.297 179.078 176.870 -0.148 0.000 1.081 29 L CA 1.919 56.663 54.840 -0.160 0.000 0.752 29 L CB -0.876 41.180 42.059 -0.005 0.000 0.896 29 L HN 0.471 nan 8.230 nan 0.000 0.433 30 N N -0.403 118.244 118.700 -0.089 0.000 2.084 30 N HA -0.190 4.550 4.740 0.000 0.000 0.190 30 N C 2.056 177.525 175.510 -0.068 0.000 1.030 30 N CA 1.523 54.536 53.050 -0.062 0.000 0.849 30 N CB -0.059 38.401 38.487 -0.046 0.000 1.012 30 N HN 0.359 nan 8.380 nan 0.000 0.423 31 S N 1.019 116.671 115.700 -0.080 0.000 2.402 31 S HA -0.063 4.407 4.470 0.000 0.000 0.229 31 S C 1.939 176.502 174.600 -0.062 0.000 1.021 31 S CA 0.629 58.794 58.200 -0.057 0.000 0.974 31 S CB -0.561 62.608 63.200 -0.052 0.000 0.800 31 S HN 0.244 nan 8.310 nan 0.000 0.484 32 I N 1.209 121.674 120.570 -0.176 0.000 2.226 32 I HA -0.181 3.989 4.170 0.000 0.000 0.245 32 I C 2.909 178.991 176.117 -0.057 0.000 1.100 32 I CA 1.400 62.541 61.300 -0.265 0.000 1.374 32 I CB -0.364 37.185 38.000 -0.751 0.000 1.057 32 I HN 0.296 nan 8.210 nan 0.000 0.413 33 Q N 0.208 119.959 119.800 -0.083 0.000 2.119 33 Q HA -0.177 4.163 4.340 0.000 0.000 0.201 33 Q C 2.208 178.237 176.000 0.049 0.000 0.972 33 Q CA 1.183 57.000 55.803 0.024 0.000 0.847 33 Q CB -0.211 28.537 28.738 0.017 0.000 0.903 33 Q HN 0.393 nan 8.270 nan 0.000 0.433 34 Q N -0.341 119.473 119.800 0.024 0.000 2.124 34 Q HA -0.023 4.317 4.340 0.000 0.000 0.202 34 Q C 1.756 177.788 176.000 0.052 0.000 0.977 34 Q CA 1.459 57.275 55.803 0.022 0.000 0.850 34 Q CB -0.403 28.333 28.738 -0.003 0.000 0.901 34 Q HN 0.411 nan 8.270 nan 0.000 0.429 35 A N -0.314 122.576 122.820 0.115 0.000 2.239 35 A HA 0.266 4.586 4.320 0.000 0.000 0.209 35 A C 1.500 179.131 177.584 0.079 0.000 1.171 35 A CA 1.177 53.319 52.037 0.175 0.000 0.768 35 A CB -0.291 18.918 19.000 0.348 0.000 0.790 35 A HN 0.457 nan 8.150 nan 0.000 0.478 36 G N -2.441 106.393 108.800 0.057 0.000 2.176 36 G HA2 -0.221 3.739 3.960 0.000 0.000 0.232 36 G HA3 -0.221 3.739 3.960 0.000 0.000 0.232 36 G C -0.011 174.842 174.900 -0.079 0.000 0.986 36 G CA -0.041 45.035 45.100 -0.041 0.000 0.643 36 G HN 0.308 nan 8.290 nan 0.000 0.522 37 F N 0.933 120.901 119.950 0.030 0.000 2.418 37 F HA 0.653 5.180 4.527 0.000 0.000 0.341 37 F C 0.855 176.784 175.800 0.217 0.000 1.120 37 F CA -0.532 57.520 58.000 0.086 0.000 1.232 37 F CB 0.802 39.816 39.000 0.023 0.000 1.175 37 F HN -0.118 nan 8.300 nan 0.000 0.569 38 I N 3.300 124.170 120.570 0.500 0.000 2.509 38 I HA 0.181 4.351 4.170 0.000 0.000 0.293 38 I C -0.412 175.980 176.117 0.458 0.000 1.020 38 I CA -1.061 60.501 61.300 0.437 0.000 1.088 38 I CB 1.524 39.685 38.000 0.268 0.000 1.267 38 I HN 0.436 nan 8.210 nan 0.000 0.430 39 F N 4.935 124.961 119.950 0.126 0.000 2.538 39 F HA 0.489 5.016 4.527 -0.000 0.000 0.371 39 F C 0.744 176.531 175.800 -0.021 0.000 1.087 39 F CA 1.034 58.861 58.000 -0.289 0.000 1.250 39 F CB 0.712 39.490 39.000 -0.370 0.000 1.110 39 F HN 0.600 nan 8.300 nan 0.000 0.570 40 G N 3.971 112.453 108.800 -0.531 0.000 2.899 40 G HA2 0.086 4.046 3.960 0.000 0.000 0.137 40 G HA3 0.086 4.046 3.960 0.000 0.000 0.137 40 G C -1.274 173.450 174.900 -0.294 0.000 1.198 40 G CA -0.736 44.198 45.100 -0.277 0.000 1.126 40 G HN 0.402 nan 8.290 nan 0.000 0.589 41 D N 1.452 121.785 120.400 -0.113 0.000 2.571 41 D HA 0.239 4.879 4.640 0.000 0.000 0.231 41 D C 1.164 177.486 176.300 0.036 0.000 1.133 41 D CA 0.577 54.531 54.000 -0.076 0.000 0.862 41 D CB 0.566 41.273 40.800 -0.157 0.000 1.179 41 D HN 0.316 nan 8.370 nan 0.000 0.474 42 M N 0.811 120.401 119.600 -0.017 0.000 2.856 42 M HA -0.299 4.181 4.480 0.000 0.000 0.189 42 M C -0.010 176.271 176.300 -0.032 0.000 0.612 42 M CA 0.437 55.745 55.300 0.013 0.000 0.673 42 M CB -2.145 30.511 32.600 0.094 0.000 2.440 42 M HN 0.591 nan 8.290 nan 0.000 0.437 43 N N 0.419 119.000 118.700 -0.198 0.000 2.735 43 N HA -0.180 4.560 4.740 0.000 0.000 0.248 43 N C -0.109 175.337 175.510 -0.107 0.000 1.083 43 N CA 1.571 54.436 53.050 -0.308 0.000 0.703 43 N CB -1.367 37.160 38.487 0.067 0.000 1.005 43 N HN 0.900 nan 8.380 nan 0.000 0.550 44 I N -4.907 115.537 120.570 -0.210 0.000 3.322 44 I HA 0.608 4.778 4.170 0.000 0.000 0.313 44 I C -0.349 175.572 176.117 -0.327 0.000 1.129 44 I CA -1.158 60.163 61.300 0.034 0.000 0.963 44 I CB 1.204 39.283 38.000 0.132 0.000 1.273 44 I HN -0.209 nan 8.210 nan 0.000 0.473 45 Y N -0.156 120.066 120.300 -0.131 0.000 2.376 45 Y HA 0.586 5.136 4.550 0.000 0.000 0.325 45 Y C -0.586 175.051 175.900 -0.438 0.000 1.199 45 Y CA 0.097 58.103 58.100 -0.157 0.000 1.206 45 Y CB 1.315 39.705 38.460 -0.117 0.000 1.229 45 Y HN 0.498 nan 8.280 nan 0.000 0.480 46 H N -0.141 119.170 119.070 0.402 0.000 2.894 46 H HA 0.530 5.086 4.556 0.000 0.000 0.367 46 H C -1.207 174.069 175.328 -0.086 0.000 1.144 46 H CA -1.152 54.965 56.048 0.116 0.000 1.180 46 H CB 1.575 31.270 29.762 -0.112 0.000 1.758 46 H HN 0.341 nan 8.280 nan 0.000 0.541 47 R N 1.505 121.703 120.500 -0.505 0.000 2.338 47 R HA 0.415 4.755 4.340 0.000 0.000 0.317 47 R C -1.394 174.446 176.300 -0.767 0.000 0.968 47 R CA -0.600 54.990 56.100 -0.850 0.000 0.849 47 R CB 0.066 29.373 30.300 -1.655 0.000 1.128 47 R HN 0.727 nan 8.270 nan 0.000 0.448 48 H N 2.760 121.640 119.070 -0.317 0.000 2.670 48 H HA 0.258 4.814 4.556 -0.000 0.000 0.361 48 H C 0.676 175.897 175.328 -0.179 0.000 1.169 48 H CA -0.741 55.184 56.048 -0.204 0.000 1.198 48 H CB 1.535 31.229 29.762 -0.114 0.000 1.700 48 H HN 0.475 nan 8.280 nan 0.000 0.542 49 L N 1.006 122.229 121.223 0.001 0.000 1.963 49 L HA -0.174 4.166 4.340 0.000 0.000 0.220 49 L C 0.679 177.542 176.870 -0.012 0.000 1.076 49 L CA 1.900 56.731 54.840 -0.016 0.000 0.772 49 L CB -0.411 41.650 42.059 0.003 0.000 0.892 49 L HN 0.741 nan 8.230 nan 0.000 0.435 50 S N -0.916 114.785 115.700 0.002 0.000 2.645 50 S HA 0.285 4.755 4.470 0.000 0.000 0.266 50 S C -1.510 173.081 174.600 -0.016 0.000 1.258 50 S CA -0.483 57.709 58.200 -0.012 0.000 0.990 50 S CB 0.239 63.426 63.200 -0.021 0.000 0.967 50 S HN 0.297 nan 8.310 nan 0.000 0.556 51 P HA 0.014 nan 4.420 nan 0.000 0.230 51 P C 0.382 177.665 177.300 -0.028 0.000 1.168 51 P CA 0.779 63.868 63.100 -0.018 0.000 0.793 51 P CB -0.200 31.492 31.700 -0.013 0.000 0.851 52 D N 0.013 120.387 120.400 -0.044 0.000 2.332 52 D HA 0.021 4.661 4.640 0.000 0.000 0.244 52 D C 1.283 177.513 176.300 -0.117 0.000 1.136 52 D CA 0.265 54.228 54.000 -0.060 0.000 0.884 52 D CB -1.330 39.438 40.800 -0.053 0.000 0.906 52 D HN 0.159 nan 8.370 nan 0.000 0.520 53 G N 0.859 109.569 108.800 -0.151 0.000 2.337 53 G HA2 -0.317 3.643 3.960 0.000 0.000 0.290 53 G HA3 -0.317 3.643 3.960 0.000 0.000 0.290 53 G C 0.371 174.895 174.900 -0.627 0.000 1.003 53 G CA 0.927 45.795 45.100 -0.387 0.000 0.825 53 G HN 0.767 nan 8.290 nan 0.000 0.509 54 S N -1.268 114.239 115.700 -0.322 0.000 2.718 54 S HA 0.975 5.445 4.470 0.000 0.000 0.300 54 S C 0.846 175.388 174.600 -0.096 0.000 1.117 54 S CA 0.336 58.404 58.200 -0.220 0.000 1.002 54 S CB 2.621 65.751 63.200 -0.116 0.000 1.092 54 S HN 2.349 nan 8.310 nan 0.000 0.542 55 G N 0.769 109.553 108.800 -0.026 0.000 2.615 55 G HA2 -0.015 3.945 3.960 0.000 0.000 0.218 55 G HA3 -0.015 3.945 3.960 0.000 0.000 0.218 55 G C -3.024 171.963 174.900 0.144 0.000 1.339 55 G CA -0.435 44.690 45.100 0.041 0.000 0.884 55 G HN 0.908 nan 8.290 nan 0.000 0.559 56 P HA 0.582 nan 4.420 nan 0.000 0.284 56 P C -0.172 177.149 177.300 0.035 0.000 1.253 56 P CA 0.486 63.672 63.100 0.144 0.000 0.800 56 P CB 1.339 33.195 31.700 0.261 0.000 0.961 57 A N 3.422 126.170 122.820 -0.120 0.000 2.409 57 A HA 0.226 4.546 4.320 0.000 0.000 0.267 57 A C 1.493 178.925 177.584 -0.254 0.000 1.127 57 A CA -0.503 51.280 52.037 -0.423 0.000 0.795 57 A CB -0.381 18.401 19.000 -0.364 0.000 1.061 57 A HN 0.604 nan 8.150 nan 0.000 0.502 58 L N 1.747 122.744 121.223 -0.377 0.000 2.072 58 L HA 0.106 4.446 4.340 0.000 0.000 0.205 58 L C 0.277 177.116 176.870 -0.051 0.000 1.079 58 L CA 1.039 55.746 54.840 -0.220 0.000 0.752 58 L CB -0.576 41.279 42.059 -0.341 0.000 0.906 58 L HN 0.852 nan 8.230 nan 0.000 0.436 59 F N -4.292 115.578 119.950 -0.134 0.000 2.773 59 F HA 0.647 5.174 4.527 -0.000 0.000 0.314 59 F C -0.635 175.084 175.800 -0.135 0.000 1.160 59 F CA -1.159 56.758 58.000 -0.139 0.000 0.920 59 F CB 0.911 39.859 39.000 -0.086 0.000 1.323 59 F HN -0.432 nan 8.300 nan 0.000 0.457 60 S N 0.958 116.561 115.700 -0.162 0.000 2.671 60 S HA 0.818 5.288 4.470 0.000 0.000 0.299 60 S C -1.690 172.754 174.600 -0.260 0.000 1.116 60 S CA -0.862 57.145 58.200 -0.322 0.000 0.912 60 S CB 2.133 64.934 63.200 -0.664 0.000 1.130 60 S HN 0.855 nan 8.310 nan 0.000 0.501 61 L N 1.642 122.792 121.223 -0.121 0.000 2.441 61 L HA 0.808 5.149 4.340 0.000 0.000 0.270 61 L C -0.704 176.342 176.870 0.294 0.000 0.973 61 L CA -0.343 54.496 54.840 -0.001 0.000 0.842 61 L CB 1.050 42.832 42.059 -0.462 0.000 1.239 61 L HN 0.838 nan 8.230 nan 0.000 0.406 62 A N 3.521 126.599 122.820 0.430 0.000 2.322 62 A HA 0.599 4.919 4.320 0.000 0.000 0.327 62 A C -0.861 176.875 177.584 0.253 0.000 1.134 62 A CA -0.759 51.516 52.037 0.398 0.000 0.831 62 A CB 1.274 20.454 19.000 0.300 0.000 1.288 62 A HN 0.690 nan 8.150 nan 0.000 0.472 63 N N 0.306 118.888 118.700 -0.198 0.000 2.518 63 N HA 0.283 5.023 4.740 0.000 0.000 0.283 63 N C 0.751 176.181 175.510 -0.132 0.000 1.119 63 N CA -0.280 52.547 53.050 -0.371 0.000 0.983 63 N CB 0.977 38.853 38.487 -1.018 0.000 1.139 63 N HN 0.604 nan 8.380 nan 0.000 0.465 64 M N 1.061 120.637 119.600 -0.039 0.000 2.394 64 M HA 0.018 4.498 4.480 0.000 0.000 0.264 64 M C 0.249 176.524 176.300 -0.041 0.000 1.073 64 M CA 0.496 55.785 55.300 -0.019 0.000 1.111 64 M CB 0.297 32.906 32.600 0.015 0.000 1.401 64 M HN 0.188 nan 8.290 nan 0.000 0.448 65 V N 2.505 122.380 119.914 -0.066 0.000 2.521 65 V HA 0.012 4.132 4.120 0.000 0.000 0.286 65 V C 0.431 176.473 176.094 -0.087 0.000 1.034 65 V CA -0.170 62.095 62.300 -0.058 0.000 1.045 65 V CB 0.274 32.068 31.823 -0.049 0.000 0.974 65 V HN 0.267 nan 8.190 nan 0.000 0.480 66 K N 7.036 127.401 120.400 -0.058 0.000 2.414 66 K HA 0.155 4.475 4.320 0.000 0.000 0.272 66 K C -1.296 175.265 176.600 -0.065 0.000 0.993 66 K CA -0.850 55.402 56.287 -0.057 0.000 0.964 66 K CB 0.434 32.911 32.500 -0.037 0.000 0.925 66 K HN 0.539 nan 8.250 nan 0.000 0.487 67 P HA 0.045 nan 4.420 nan 0.000 0.255 67 P C 0.380 177.637 177.300 -0.072 0.000 1.301 67 P CA 0.391 63.457 63.100 -0.056 0.000 0.817 67 P CB 0.322 31.999 31.700 -0.040 0.000 1.259 68 G N 0.000 108.730 108.800 -0.117 0.000 2.176 68 G HA2 -0.211 3.749 3.960 0.000 0.000 0.232 68 G HA3 -0.211 3.749 3.960 0.000 0.000 0.232 68 G C 0.342 175.113 174.900 -0.215 0.000 0.986 68 G CA 0.257 45.269 45.100 -0.146 0.000 0.643 68 G HN 0.645 nan 8.290 nan 0.000 0.522 69 T N -1.471 112.964 114.554 -0.198 0.000 2.884 69 T HA 0.809 5.159 4.350 0.000 0.000 0.277 69 T C -0.101 174.416 174.700 -0.304 0.000 0.976 69 T CA -0.674 61.349 62.100 -0.127 0.000 0.956 69 T CB 2.012 70.888 68.868 0.013 0.000 1.113 69 T HN 0.402 nan 8.240 nan 0.000 0.554 70 F N -0.556 119.497 119.950 0.172 0.000 2.620 70 F HA 0.561 5.088 4.527 0.000 0.000 0.320 70 F C -0.251 175.553 175.800 0.007 0.000 1.069 70 F CA -1.068 56.997 58.000 0.110 0.000 0.953 70 F CB 1.995 41.148 39.000 0.256 0.000 1.322 70 F HN 0.565 nan 8.300 nan 0.000 0.479 71 D N 1.663 122.086 120.400 0.039 0.000 2.389 71 D HA 0.361 5.001 4.640 0.000 0.000 0.256 71 D C -2.230 173.947 176.300 -0.205 0.000 1.239 71 D CA -2.287 51.630 54.000 -0.139 0.000 0.925 71 D CB 1.807 42.523 40.800 -0.140 0.000 1.145 71 D HN 0.046 nan 8.370 nan 0.000 0.542 72 P HA -0.102 nan 4.420 nan 0.000 0.220 72 P C 0.779 178.016 177.300 -0.106 0.000 1.144 72 P CA 0.852 63.795 63.100 -0.262 0.000 0.800 72 P CB 0.473 31.875 31.700 -0.497 0.000 0.772 73 E N -1.593 118.538 120.200 -0.115 0.000 2.478 73 E HA 0.063 4.413 4.350 0.000 0.000 0.194 73 E C 0.876 177.467 176.600 -0.014 0.000 1.045 73 E CA -0.060 56.310 56.400 -0.048 0.000 0.868 73 E CB -0.296 29.374 29.700 -0.051 0.000 0.885 73 E HN 0.365 nan 8.360 nan 0.000 0.505 74 M N 1.620 121.193 119.600 -0.045 0.000 2.239 74 M HA 0.016 4.496 4.480 0.000 0.000 0.348 74 M C -0.201 176.219 176.300 0.199 0.000 1.239 74 M CA 0.485 55.761 55.300 -0.041 0.000 1.114 74 M CB 0.452 32.824 32.600 -0.379 0.000 1.641 74 M HN -0.364 nan 8.290 nan 0.000 0.453 75 K N 2.562 123.091 120.400 0.215 0.000 2.350 75 K HA 0.286 4.606 4.320 0.000 0.000 0.241 75 K C -0.753 176.019 176.600 0.287 0.000 0.994 75 K CA -0.444 55.992 56.287 0.247 0.000 0.839 75 K CB 1.250 33.820 32.500 0.116 0.000 1.244 75 K HN 0.918 nan 8.250 nan 0.000 0.443 76 D N -0.271 120.228 120.400 0.165 0.000 2.740 76 D HA -0.239 4.401 4.640 0.000 0.000 0.231 76 D C -0.444 175.959 176.300 0.172 0.000 1.194 76 D CA 0.937 54.996 54.000 0.098 0.000 0.673 76 D CB -2.005 38.838 40.800 0.072 0.000 0.995 76 D HN 0.395 nan 8.370 nan 0.000 0.411 77 F N -2.422 117.539 119.950 0.018 0.000 2.640 77 F HA 0.886 5.413 4.527 0.000 0.000 0.324 77 F C -0.147 175.669 175.800 0.026 0.000 1.077 77 F CA -0.419 57.595 58.000 0.022 0.000 0.965 77 F CB 1.518 40.537 39.000 0.031 0.000 1.351 77 F HN 0.131 nan 8.300 nan 0.000 0.487 78 T N -1.604 113.002 114.554 0.087 0.000 2.865 78 T HA 0.717 5.067 4.350 0.000 0.000 0.294 78 T C -1.054 173.736 174.700 0.150 0.000 1.119 78 T CA -0.597 61.484 62.100 -0.032 0.000 1.007 78 T CB 1.525 70.380 68.868 -0.022 0.000 1.225 78 T HN 1.148 nan 8.240 nan 0.000 0.515 79 T N 0.202 114.808 114.554 0.086 0.000 2.932 79 T HA 0.554 4.905 4.350 0.000 0.000 0.318 79 T C -2.506 172.228 174.700 0.057 0.000 1.265 79 T CA -1.404 60.765 62.100 0.115 0.000 1.036 79 T CB 1.688 70.671 68.868 0.191 0.000 1.209 79 T HN 0.332 nan 8.240 nan 0.000 0.484 80 P HA 0.277 nan 4.420 nan 0.000 0.226 80 P C 0.643 177.959 177.300 0.027 0.000 1.153 80 P CA 1.028 64.141 63.100 0.021 0.000 0.777 80 P CB -0.028 31.681 31.700 0.016 0.000 0.794 81 G N -1.978 106.851 108.800 0.049 0.000 2.343 81 G HA2 0.368 4.328 3.960 0.000 0.000 0.289 81 G HA3 0.368 4.328 3.960 0.000 0.000 0.289 81 G C -1.767 173.188 174.900 0.091 0.000 1.295 81 G CA -0.165 44.967 45.100 0.054 0.000 0.869 81 G HN 0.084 nan 8.290 nan 0.000 0.522 82 V N -3.318 116.651 119.914 0.092 0.000 3.078 82 V HA 0.971 5.091 4.120 0.000 0.000 0.311 82 V C -0.418 175.742 176.094 0.110 0.000 1.138 82 V CA -0.568 61.816 62.300 0.139 0.000 1.007 82 V CB 1.669 33.598 31.823 0.177 0.000 1.045 82 V HN 1.184 nan 8.190 nan 0.000 0.432 83 T N 4.207 118.854 114.554 0.154 0.000 2.792 83 T HA 0.706 5.056 4.350 0.000 0.000 0.280 83 T C -0.396 174.474 174.700 0.283 0.000 0.990 83 T CA -0.096 62.112 62.100 0.180 0.000 0.960 83 T CB 1.009 69.970 68.868 0.155 0.000 0.939 83 T HN 0.667 nan 8.240 nan 0.000 0.439 84 I N 4.970 125.678 120.570 0.229 0.000 2.354 84 I HA 0.628 4.798 4.170 0.000 0.000 0.292 84 I C -0.619 175.671 176.117 0.288 0.000 0.989 84 I CA -0.973 60.447 61.300 0.201 0.000 1.188 84 I CB 0.952 38.996 38.000 0.073 0.000 1.342 84 I HN 0.639 nan 8.210 nan 0.000 0.457 85 F N 4.665 124.701 119.950 0.143 0.000 2.626 85 F HA 0.824 5.351 4.527 0.000 0.000 0.311 85 F C -1.003 174.906 175.800 0.182 0.000 1.088 85 F CA -1.161 56.916 58.000 0.128 0.000 0.949 85 F CB 2.023 41.088 39.000 0.109 0.000 1.322 85 F HN 0.375 nan 8.300 nan 0.000 0.461 86 M N 3.077 122.842 119.600 0.276 0.000 2.284 86 M HA 0.341 4.821 4.480 0.000 0.000 0.281 86 M C -1.790 174.628 176.300 0.196 0.000 1.083 86 M CA -0.605 54.812 55.300 0.193 0.000 0.965 86 M CB 2.163 34.865 32.600 0.170 0.000 1.717 86 M HN 0.929 nan 8.290 nan 0.000 0.479 87 Q N 3.628 123.526 119.800 0.163 0.000 2.286 87 Q HA 0.622 4.962 4.340 0.000 0.000 0.257 87 Q C -1.552 174.479 176.000 0.050 0.000 0.941 87 Q CA -0.323 55.546 55.803 0.111 0.000 0.912 87 Q CB 1.197 29.991 28.738 0.093 0.000 1.192 87 Q HN 0.544 nan 8.270 nan 0.000 0.410 88 V N 2.210 122.146 119.914 0.037 0.000 2.823 88 V HA 0.834 4.954 4.120 0.000 0.000 0.312 88 V C -2.570 173.521 176.094 -0.004 0.000 1.072 88 V CA -2.385 59.920 62.300 0.008 0.000 0.937 88 V CB 1.719 33.553 31.823 0.017 0.000 1.013 88 V HN 0.885 nan 8.190 nan 0.000 0.430 89 P HA 0.378 nan 4.420 nan 0.000 0.276 89 P C -0.079 177.158 177.300 -0.106 0.000 1.261 89 P CA 0.077 63.153 63.100 -0.041 0.000 0.800 89 P CB 2.204 33.887 31.700 -0.027 0.000 1.066 90 S N -0.185 115.422 115.700 -0.154 0.000 3.385 90 S HA 0.248 4.718 4.470 0.000 0.000 0.176 90 S C 0.093 174.400 174.600 -0.489 0.000 0.851 90 S CA -0.058 57.901 58.200 -0.401 0.000 1.039 90 S CB -0.401 62.614 63.200 -0.308 0.000 1.241 90 S HN 0.378 nan 8.310 nan 0.000 0.859 91 Y N 1.276 121.593 120.300 0.028 0.000 2.706 91 Y HA 0.476 5.026 4.550 -0.000 0.000 0.255 91 Y C 1.246 177.160 175.900 0.022 0.000 1.163 91 Y CA -0.194 57.919 58.100 0.022 0.000 1.174 91 Y CB 0.691 39.162 38.460 0.017 0.000 1.200 91 Y HN 0.724 nan 8.280 nan 0.000 0.544 92 G N -0.125 108.746 108.800 0.119 0.000 2.175 92 G HA2 -0.248 3.712 3.960 0.000 0.000 0.244 92 G HA3 -0.248 3.712 3.960 0.000 0.000 0.244 92 G C 0.325 175.273 174.900 0.081 0.000 0.982 92 G CA 0.397 45.549 45.100 0.088 0.000 0.641 92 G HN 0.338 nan 8.290 nan 0.000 0.527 93 D N 0.344 120.802 120.400 0.096 0.000 2.643 93 D HA 0.336 4.976 4.640 0.000 0.000 0.244 93 D C 1.554 177.908 176.300 0.090 0.000 1.257 93 D CA -0.045 54.009 54.000 0.089 0.000 0.831 93 D CB 0.409 41.269 40.800 0.100 0.000 1.043 93 D HN 0.417 nan 8.370 nan 0.000 0.488 94 E N 0.299 120.544 120.200 0.074 0.000 2.085 94 E HA -0.118 4.233 4.350 0.000 0.000 0.194 94 E C 2.026 178.690 176.600 0.106 0.000 0.994 94 E CA 0.790 57.236 56.400 0.077 0.000 0.801 94 E CB -0.017 29.708 29.700 0.042 0.000 0.743 94 E HN 0.313 nan 8.360 nan 0.000 0.453 95 L N 0.320 121.597 121.223 0.091 0.000 2.093 95 L HA -0.200 4.140 4.340 0.000 0.000 0.208 95 L C 2.421 179.382 176.870 0.151 0.000 1.085 95 L CA 1.217 56.132 54.840 0.124 0.000 0.755 95 L CB -0.340 41.767 42.059 0.080 0.000 0.904 95 L HN 0.153 nan 8.230 nan 0.000 0.435 96 Q N -0.097 119.766 119.800 0.105 0.000 2.079 96 Q HA -0.163 4.177 4.340 0.000 0.000 0.200 96 Q C 2.345 178.398 176.000 0.089 0.000 0.974 96 Q CA 1.289 57.143 55.803 0.084 0.000 0.840 96 Q CB -0.119 28.662 28.738 0.072 0.000 0.898 96 Q HN 0.501 nan 8.270 nan 0.000 0.430 97 L N -0.476 120.821 121.223 0.124 0.000 2.093 97 L HA -0.136 4.204 4.340 0.000 0.000 0.208 97 L C 2.285 179.183 176.870 0.047 0.000 1.085 97 L CA 0.760 55.698 54.840 0.164 0.000 0.755 97 L CB -0.442 41.749 42.059 0.219 0.000 0.904 97 L HN 0.229 nan 8.230 nan 0.000 0.435 98 F N 1.406 121.309 119.950 -0.079 0.000 2.134 98 F HA -0.237 4.290 4.527 0.000 0.000 0.299 98 F C 2.599 178.275 175.800 -0.207 0.000 1.097 98 F CA 1.754 59.645 58.000 -0.182 0.000 1.264 98 F CB -0.210 38.709 39.000 -0.134 0.000 1.001 98 F HN -0.108 nan 8.300 nan 0.000 0.479 99 K N 0.072 120.338 120.400 -0.223 0.000 2.057 99 K HA -0.206 4.114 4.320 0.000 0.000 0.207 99 K C 2.122 178.526 176.600 -0.326 0.000 1.049 99 K CA 1.669 57.777 56.287 -0.298 0.000 0.931 99 K CB -0.490 31.967 32.500 -0.072 0.000 0.714 99 K HN 0.379 nan 8.250 nan 0.000 0.440 100 L N 1.276 122.373 121.223 -0.209 0.000 2.141 100 L HA -0.076 4.264 4.340 0.000 0.000 0.209 100 L C 2.332 178.984 176.870 -0.364 0.000 1.094 100 L CA 1.446 56.204 54.840 -0.137 0.000 0.763 100 L CB -0.321 41.799 42.059 0.102 0.000 0.908 100 L HN 0.316 nan 8.230 nan 0.000 0.437 101 M N -1.807 117.324 119.600 -0.781 0.000 2.099 101 M HA -0.200 4.280 4.480 0.000 0.000 0.262 101 M C 2.085 177.980 176.300 -0.675 0.000 1.067 101 M CA 1.815 56.408 55.300 -1.178 0.000 1.124 101 M CB -0.184 31.689 32.600 -1.211 0.000 1.353 101 M HN 0.345 nan 8.290 nan 0.000 0.410 102 L N 0.747 121.535 121.223 -0.725 0.000 2.046 102 L HA -0.214 4.127 4.340 0.000 0.000 0.208 102 L C 2.207 178.839 176.870 -0.396 0.000 1.077 102 L CA 1.957 56.452 54.840 -0.574 0.000 0.747 102 L CB -0.803 40.826 42.059 -0.717 0.000 0.896 102 L HN 0.429 nan 8.230 nan 0.000 0.432 103 Q N -1.260 118.309 119.800 -0.385 0.000 2.084 103 Q HA -0.175 4.165 4.340 0.000 0.000 0.202 103 Q C 2.198 177.947 176.000 -0.417 0.000 0.978 103 Q CA 1.936 57.498 55.803 -0.402 0.000 0.844 103 Q CB -0.127 28.427 28.738 -0.306 0.000 0.898 103 Q HN 0.541 nan 8.270 nan 0.000 0.426 104 S N 0.692 116.271 115.700 -0.202 0.000 2.368 104 S HA -0.154 4.316 4.470 0.000 0.000 0.224 104 S C 2.069 176.677 174.600 0.014 0.000 1.029 104 S CA 0.966 59.177 58.200 0.018 0.000 0.988 104 S CB -0.310 63.014 63.200 0.208 0.000 0.838 104 S HN 0.502 nan 8.310 nan 0.000 0.462 105 A N 1.283 124.054 122.820 -0.083 0.000 1.908 105 A HA -0.199 4.121 4.320 0.000 0.000 0.218 105 A C 2.144 179.688 177.584 -0.066 0.000 1.181 105 A CA 1.937 53.933 52.037 -0.070 0.000 0.627 105 A CB -0.758 18.168 19.000 -0.123 0.000 0.818 105 A HN 0.419 nan 8.150 nan 0.000 0.445 106 Q N -0.464 119.258 119.800 -0.131 0.000 2.119 106 Q HA -0.157 4.183 4.340 0.000 0.000 0.201 106 Q C 1.723 177.722 176.000 -0.002 0.000 0.972 106 Q CA 2.177 57.920 55.803 -0.099 0.000 0.847 106 Q CB -0.574 28.065 28.738 -0.166 0.000 0.903 106 Q HN 0.868 nan 8.270 nan 0.000 0.433 107 H N -1.019 118.043 119.070 -0.013 0.000 2.357 107 H HA -0.043 4.513 4.556 0.000 0.000 0.301 107 H C 1.896 177.223 175.328 -0.003 0.000 1.082 107 H CA 1.167 57.213 56.048 -0.002 0.000 1.342 107 H CB 0.124 29.891 29.762 0.009 0.000 1.389 107 H HN 0.232 nan 8.280 nan 0.000 0.511 108 I N 0.597 121.241 120.570 0.124 0.000 2.202 108 I HA -0.251 3.919 4.170 0.000 0.000 0.242 108 I C 2.802 178.931 176.117 0.020 0.000 1.091 108 I CA 0.803 62.132 61.300 0.048 0.000 1.368 108 I CB -0.296 37.709 38.000 0.009 0.000 1.058 108 I HN 0.290 nan 8.210 nan 0.000 0.410 109 A N 0.759 123.587 122.820 0.013 0.000 1.892 109 A HA -0.276 4.044 4.320 0.000 0.000 0.218 109 A C 1.944 179.540 177.584 0.020 0.000 1.188 109 A CA 2.337 54.374 52.037 -0.000 0.000 0.631 109 A CB -0.709 18.283 19.000 -0.013 0.000 0.822 109 A HN 0.368 nan 8.150 nan 0.000 0.447 110 D N -0.382 120.043 120.400 0.041 0.000 2.117 110 D HA -0.129 4.511 4.640 0.000 0.000 0.197 110 D C 1.947 178.266 176.300 0.032 0.000 0.987 110 D CA 1.548 55.576 54.000 0.047 0.000 0.829 110 D CB -0.431 40.410 40.800 0.068 0.000 0.961 110 D HN 0.680 nan 8.370 nan 0.000 0.460 111 E N 0.031 120.246 120.200 0.025 0.000 2.072 111 E HA -0.103 4.247 4.350 0.000 0.000 0.191 111 E C 2.111 178.709 176.600 -0.004 0.000 0.985 111 E CA 0.980 57.383 56.400 0.004 0.000 0.801 111 E CB 0.174 29.872 29.700 -0.004 0.000 0.750 111 E HN 0.266 nan 8.360 nan 0.000 0.452 112 V N -2.704 117.206 119.914 -0.005 0.000 3.649 112 V HA 0.346 4.466 4.120 0.000 0.000 0.275 112 V C 1.214 177.313 176.094 0.007 0.000 1.281 112 V CA 0.544 62.836 62.300 -0.014 0.000 1.143 112 V CB -0.223 31.583 31.823 -0.028 0.000 0.892 112 V HN 0.303 nan 8.190 nan 0.000 0.441 113 G N -0.490 108.327 108.800 0.029 0.000 2.160 113 G HA2 -0.096 3.864 3.960 0.000 0.000 0.244 113 G HA3 -0.096 3.864 3.960 0.000 0.000 0.244 113 G C 0.463 175.423 174.900 0.100 0.000 1.022 113 G CA 0.307 45.452 45.100 0.074 0.000 0.741 113 G HN 1.314 nan 8.290 nan 0.000 0.508 114 G N -1.963 106.841 108.800 0.007 0.000 2.702 114 G HA2 0.810 4.770 3.960 0.000 0.000 0.254 114 G HA3 0.810 4.770 3.960 0.000 0.000 0.254 114 G C -0.449 174.343 174.900 -0.179 0.000 1.380 114 G CA -0.063 44.964 45.100 -0.122 0.000 1.042 114 G HN 1.325 nan 8.290 nan 0.000 0.557 115 V N -0.899 118.873 119.914 -0.236 0.000 2.841 115 V HA 0.570 4.690 4.120 0.000 0.000 0.310 115 V C -0.679 175.366 176.094 -0.081 0.000 1.090 115 V CA -0.712 61.492 62.300 -0.160 0.000 0.930 115 V CB 2.069 33.749 31.823 -0.238 0.000 1.014 115 V HN 0.516 nan 8.190 nan 0.000 0.425 116 V N 7.575 127.465 119.914 -0.040 0.000 2.488 116 V HA 0.435 4.555 4.120 0.000 0.000 0.277 116 V C 0.071 176.168 176.094 0.005 0.000 1.046 116 V CA -0.043 62.245 62.300 -0.020 0.000 0.986 116 V CB 1.026 32.834 31.823 -0.025 0.000 0.989 116 V HN 0.674 nan 8.190 nan 0.000 0.475 117 L N 4.097 125.334 121.223 0.023 0.000 2.341 117 L HA 0.590 4.930 4.340 0.000 0.000 0.267 117 L C -0.136 176.793 176.870 0.098 0.000 1.009 117 L CA -0.991 53.878 54.840 0.048 0.000 0.819 117 L CB 2.185 44.264 42.059 0.033 0.000 1.323 117 L HN 0.716 nan 8.230 nan 0.000 0.425 118 D N -0.558 119.917 120.400 0.125 0.000 2.425 118 D HA -0.026 4.614 4.640 0.000 0.000 0.274 118 D C 0.678 177.077 176.300 0.164 0.000 1.242 118 D CA -0.285 53.844 54.000 0.214 0.000 1.060 118 D CB 0.290 41.184 40.800 0.156 0.000 1.112 118 D HN 0.659 nan 8.370 nan 0.000 0.561 119 D N -1.412 119.098 120.400 0.182 0.000 2.264 119 D HA -0.196 4.444 4.640 0.000 0.000 0.208 119 D C 0.890 177.223 176.300 0.054 0.000 0.966 119 D CA 0.793 54.866 54.000 0.122 0.000 0.864 119 D CB -0.163 40.712 40.800 0.125 0.000 0.933 119 D HN 0.260 nan 8.370 nan 0.000 0.499 120 Q N -0.012 119.805 119.800 0.028 0.000 2.246 120 Q HA 0.120 4.460 4.340 0.000 0.000 0.202 120 Q C 0.068 176.077 176.000 0.015 0.000 0.883 120 Q CA -0.238 55.571 55.803 0.009 0.000 0.952 120 Q CB 0.411 29.141 28.738 -0.013 0.000 1.078 120 Q HN 0.170 nan 8.270 nan 0.000 0.493 121 R N 0.236 120.755 120.500 0.032 0.000 3.531 121 R HA -0.168 4.172 4.340 0.000 0.000 0.280 121 R C -0.578 175.735 176.300 0.021 0.000 1.130 121 R CA 0.575 56.694 56.100 0.030 0.000 0.757 121 R CB -2.349 27.966 30.300 0.024 0.000 1.218 121 R HN 0.365 nan 8.270 nan 0.000 0.454 122 R N -0.275 120.239 120.500 0.024 0.000 2.664 122 R HA 0.535 4.875 4.340 0.000 0.000 0.286 122 R C 0.754 177.072 176.300 0.030 0.000 0.967 122 R CA -0.976 55.135 56.100 0.018 0.000 0.933 122 R CB 1.040 31.344 30.300 0.006 0.000 1.146 122 R HN -0.024 nan 8.270 nan 0.000 0.468 123 M N 2.297 121.913 119.600 0.026 0.000 2.252 123 M HA 0.099 4.579 4.480 0.000 0.000 0.333 123 M C 0.267 176.592 176.300 0.042 0.000 1.111 123 M CA 0.430 55.749 55.300 0.032 0.000 1.140 123 M CB 0.435 33.053 32.600 0.030 0.000 1.538 123 M HN 0.246 nan 8.290 nan 0.000 0.448 124 M N 2.029 121.662 119.600 0.055 0.000 2.248 124 M HA 0.152 4.632 4.480 0.000 0.000 0.337 124 M C 0.302 176.636 176.300 0.055 0.000 1.121 124 M CA 0.445 55.790 55.300 0.075 0.000 1.155 124 M CB 0.077 32.729 32.600 0.087 0.000 1.514 124 M HN 0.797 nan 8.290 nan 0.000 0.452 125 T N -0.330 114.258 114.554 0.058 0.000 2.883 125 T HA 0.546 4.896 4.350 0.000 0.000 0.296 125 T C -2.406 172.325 174.700 0.052 0.000 1.117 125 T CA -1.535 60.590 62.100 0.041 0.000 1.006 125 T CB 1.925 70.806 68.868 0.023 0.000 1.191 125 T HN 0.274 nan 8.240 nan 0.000 0.508 126 P HA -0.098 nan 4.420 nan 0.000 0.216 126 P C 1.669 178.994 177.300 0.043 0.000 1.150 126 P CA 0.936 64.064 63.100 0.047 0.000 0.837 126 P CB 0.132 31.852 31.700 0.032 0.000 0.786 127 Q N 0.153 119.967 119.800 0.023 0.000 2.096 127 Q HA -0.258 4.083 4.340 0.000 0.000 0.204 127 Q C 2.117 178.114 176.000 -0.006 0.000 0.982 127 Q CA 1.803 57.609 55.803 0.005 0.000 0.850 127 Q CB -0.241 28.492 28.738 -0.008 0.000 0.901 127 Q HN -0.066 nan 8.270 nan 0.000 0.422 128 K N 0.382 120.782 120.400 -0.000 0.000 2.057 128 K HA -0.134 4.186 4.320 0.000 0.000 0.206 128 K C 1.943 178.584 176.600 0.068 0.000 1.050 128 K CA 0.973 57.234 56.287 -0.042 0.000 0.935 128 K CB -0.559 31.922 32.500 -0.032 0.000 0.715 128 K HN 0.282 nan 8.250 nan 0.000 0.439 129 L N 0.973 122.306 121.223 0.184 0.000 2.012 129 L HA -0.150 4.190 4.340 0.000 0.000 0.210 129 L C 1.983 178.966 176.870 0.189 0.000 1.073 129 L CA 1.778 56.799 54.840 0.301 0.000 0.748 129 L CB -0.432 41.756 42.059 0.215 0.000 0.891 129 L HN 0.110 nan 8.230 nan 0.000 0.431 130 R N -0.023 120.531 120.500 0.090 0.000 2.096 130 R HA -0.136 4.205 4.340 0.000 0.000 0.235 130 R C 2.152 178.449 176.300 -0.006 0.000 1.127 130 R CA 1.718 57.841 56.100 0.038 0.000 0.968 130 R CB -0.523 29.790 30.300 0.021 0.000 0.861 130 R HN 0.614 nan 8.270 nan 0.000 0.440 131 E N -0.539 119.639 120.200 -0.037 0.000 2.106 131 E HA -0.169 4.181 4.350 0.000 0.000 0.192 131 E C 1.743 178.270 176.600 -0.122 0.000 0.984 131 E CA 0.971 57.312 56.400 -0.100 0.000 0.806 131 E CB -0.122 29.484 29.700 -0.157 0.000 0.750 131 E HN 0.300 nan 8.360 nan 0.000 0.458 132 Y N 1.559 121.757 120.300 -0.171 0.000 2.163 132 Y HA -0.205 4.345 4.550 0.000 0.000 0.288 132 Y C 2.396 177.993 175.900 -0.505 0.000 1.136 132 Y CA 1.349 59.222 58.100 -0.378 0.000 1.147 132 Y CB -0.329 37.793 38.460 -0.564 0.000 0.987 132 Y HN 0.035 nan 8.280 nan 0.000 0.509 133 Q N -0.260 119.399 119.800 -0.235 0.000 2.061 133 Q HA -0.216 4.124 4.340 0.000 0.000 0.204 133 Q C 1.648 177.579 176.000 -0.115 0.000 0.984 133 Q CA 1.704 57.389 55.803 -0.197 0.000 0.846 133 Q CB -0.195 28.513 28.738 -0.050 0.000 0.902 133 Q HN 0.434 nan 8.270 nan 0.000 0.421 134 D N 0.467 120.821 120.400 -0.077 0.000 2.178 134 D HA -0.108 4.532 4.640 0.000 0.000 0.202 134 D C 1.698 177.964 176.300 -0.058 0.000 0.974 134 D CA 0.607 54.575 54.000 -0.055 0.000 0.841 134 D CB -0.101 40.673 40.800 -0.042 0.000 0.953 134 D HN 0.226 nan 8.370 nan 0.000 0.478 135 I N 0.291 120.818 120.570 -0.071 0.000 2.315 135 I HA -0.200 3.970 4.170 0.000 0.000 0.248 135 I C 1.979 178.066 176.117 -0.051 0.000 1.117 135 I CA 0.855 62.122 61.300 -0.055 0.000 1.404 135 I CB 0.146 38.116 38.000 -0.051 0.000 1.071 135 I HN -0.098 nan 8.210 nan 0.000 0.419 136 I N 0.540 121.062 120.570 -0.080 0.000 2.202 136 I HA -0.266 3.904 4.170 0.000 0.000 0.242 136 I C 2.605 178.698 176.117 -0.039 0.000 1.091 136 I CA 1.212 62.472 61.300 -0.066 0.000 1.368 136 I CB -0.383 37.551 38.000 -0.110 0.000 1.058 136 I HN 0.129 nan 8.210 nan 0.000 0.410 137 R N 0.406 120.882 120.500 -0.041 0.000 2.105 137 R HA -0.221 4.119 4.340 0.000 0.000 0.239 137 R C 2.213 178.503 176.300 -0.017 0.000 1.135 137 R CA 1.508 57.595 56.100 -0.022 0.000 0.967 137 R CB -0.348 29.940 30.300 -0.020 0.000 0.861 137 R HN 0.453 nan 8.270 nan 0.000 0.442 138 E N 0.653 120.839 120.200 -0.022 0.000 2.051 138 E HA -0.165 4.185 4.350 0.000 0.000 0.192 138 E C 1.874 178.467 176.600 -0.012 0.000 0.991 138 E CA 1.321 57.711 56.400 -0.017 0.000 0.799 138 E CB 0.154 29.841 29.700 -0.021 0.000 0.748 138 E HN 0.109 nan 8.360 nan 0.000 0.449 139 V N 1.397 121.303 119.914 -0.013 0.000 2.343 139 V HA -0.251 3.869 4.120 0.000 0.000 0.247 139 V C 2.279 178.371 176.094 -0.003 0.000 1.051 139 V CA 2.059 64.355 62.300 -0.007 0.000 1.036 139 V CB -0.400 31.419 31.823 -0.007 0.000 0.654 139 V HN 0.243 nan 8.190 nan 0.000 0.451 140 K N -0.051 120.347 120.400 -0.003 0.000 2.026 140 K HA -0.235 4.085 4.320 0.000 0.000 0.208 140 K C 1.986 178.588 176.600 0.004 0.000 1.048 140 K CA 1.939 58.227 56.287 0.003 0.000 0.929 140 K CB -0.341 32.162 32.500 0.006 0.000 0.713 140 K HN 0.470 nan 8.250 nan 0.000 0.439 141 D N 0.542 120.942 120.400 0.001 0.000 2.144 141 D HA -0.118 4.522 4.640 0.000 0.000 0.199 141 D C 1.704 178.005 176.300 0.002 0.000 0.984 141 D CA 1.214 55.215 54.000 0.002 0.000 0.834 141 D CB 0.034 40.833 40.800 -0.001 0.000 0.955 141 D HN 0.209 nan 8.370 nan 0.000 0.465 142 A N -0.210 122.610 122.820 -0.000 0.000 2.019 142 A HA -0.111 4.209 4.320 0.000 0.000 0.219 142 A C 1.678 179.264 177.584 0.003 0.000 1.164 142 A CA 1.322 53.359 52.037 0.000 0.000 0.644 142 A CB -0.484 18.515 19.000 -0.002 0.000 0.805 142 A HN 0.374 nan 8.150 nan 0.000 0.449 143 N N -0.776 117.927 118.700 0.004 0.000 2.214 143 N HA 0.426 5.166 4.740 0.000 0.000 0.214 143 N C 0.357 175.873 175.510 0.010 0.000 1.132 143 N CA 0.161 53.215 53.050 0.007 0.000 0.856 143 N CB 0.493 38.984 38.487 0.007 0.000 1.020 143 N HN 0.476 nan 8.380 nan 0.000 0.509 144 A N 0.000 122.825 122.820 0.009 0.000 2.254 144 A HA 0.000 4.320 4.320 0.000 0.000 0.244 144 A CA 0.000 52.043 52.037 0.011 0.000 0.836 144 A CB 0.000 19.005 19.000 0.009 0.000 0.831 144 A HN 0.000 nan 8.150 nan 0.000 0.486