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 3hv2_1_B DATA FIRST_RESID 11 DATA SEQUENCE RRPEILLVDS QEVILQRLQQ LLSPLPYTLH FARDATQALQ LLASREVDLV DATA SEQUENCE ISAAHLPQMD GPTLLARIHQ QYPSTTRILL TGDPDLKLIA KAINEGEIYR DATA SEQUENCE YLSKPWDDQE LLLALRQALE HQHSE 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 R HA 0.000 nan 4.340 nan 0.000 0.208 11 R C 0.000 176.321 176.300 0.034 0.000 0.893 11 R CA 0.000 56.118 56.100 0.030 0.000 0.921 11 R CB 0.000 30.316 30.300 0.026 0.000 0.687 12 R N 1.152 121.674 120.500 0.037 0.000 2.389 12 R HA 0.323 4.664 4.340 0.001 0.000 0.295 12 R C -2.087 174.242 176.300 0.049 0.000 1.075 12 R CA -1.353 54.779 56.100 0.054 0.000 1.005 12 R CB 0.601 30.930 30.300 0.049 0.000 0.987 12 R HN 0.392 nan 8.270 nan 0.000 0.452 13 P HA 0.011 nan 4.420 nan 0.000 0.269 13 P C -1.225 176.053 177.300 -0.038 0.000 1.209 13 P CA 0.215 63.301 63.100 -0.023 0.000 0.776 13 P CB 0.669 32.294 31.700 -0.124 0.000 0.876 14 E N 2.569 122.736 120.200 -0.054 0.000 2.176 14 E HA 0.436 4.786 4.350 0.001 0.000 0.267 14 E C -0.427 176.129 176.600 -0.073 0.000 0.893 14 E CA -0.478 55.908 56.400 -0.023 0.000 0.761 14 E CB 1.610 31.356 29.700 0.076 0.000 1.133 14 E HN 0.373 nan 8.360 nan 0.000 0.409 15 I N 3.386 123.885 120.570 -0.117 0.000 2.436 15 I HA 0.247 4.418 4.170 0.001 0.000 0.289 15 I C -0.750 175.279 176.117 -0.147 0.000 1.010 15 I CA -1.082 60.118 61.300 -0.167 0.000 1.098 15 I CB 1.560 39.408 38.000 -0.253 0.000 1.266 15 I HN 0.250 nan 8.210 nan 0.000 0.434 16 L N 7.903 129.058 121.223 -0.115 0.000 2.272 16 L HA 0.514 4.854 4.340 0.001 0.000 0.289 16 L C -1.146 175.632 176.870 -0.153 0.000 1.032 16 L CA -0.283 54.486 54.840 -0.119 0.000 0.810 16 L CB 0.958 42.966 42.059 -0.086 0.000 1.205 16 L HN 0.343 nan 8.230 nan 0.000 0.422 17 L N 6.794 127.890 121.223 -0.212 0.000 2.296 17 L HA 0.560 4.900 4.340 0.001 0.000 0.286 17 L C -0.521 176.348 176.870 -0.002 0.000 1.023 17 L CA -0.543 54.227 54.840 -0.116 0.000 0.812 17 L CB 1.494 43.478 42.059 -0.125 0.000 1.223 17 L HN 0.350 nan 8.230 nan 0.000 0.421 18 V N 2.853 122.783 119.914 0.027 0.000 2.407 18 V HA 0.585 4.705 4.120 0.001 0.000 0.291 18 V C -0.481 175.663 176.094 0.084 0.000 1.018 18 V CA -0.561 61.774 62.300 0.058 0.000 0.842 18 V CB 2.175 34.019 31.823 0.035 0.000 0.996 18 V HN 0.753 nan 8.190 nan 0.000 0.426 19 D N 2.379 122.844 120.400 0.109 0.000 2.837 19 D HA 0.191 4.832 4.640 0.001 0.000 0.220 19 D C 0.912 177.277 176.300 0.107 0.000 1.236 19 D CA 0.099 54.169 54.000 0.117 0.000 0.838 19 D CB 2.830 43.716 40.800 0.144 0.000 1.647 19 D HN 0.478 nan 8.370 nan 0.000 0.486 20 S N 2.034 117.794 115.700 0.100 0.000 2.447 20 S HA -0.070 4.400 4.470 0.001 0.000 0.233 20 S C 0.599 175.243 174.600 0.074 0.000 1.006 20 S CA 0.545 58.795 58.200 0.083 0.000 0.957 20 S CB 0.112 63.362 63.200 0.082 0.000 0.773 20 S HN 0.395 nan 8.310 nan 0.000 0.507 21 Q N 1.171 121.021 119.800 0.082 0.000 2.307 21 Q HA 0.382 4.722 4.340 0.001 0.000 0.262 21 Q C 0.594 176.635 176.000 0.069 0.000 0.961 21 Q CA -0.278 55.566 55.803 0.067 0.000 0.882 21 Q CB 1.756 30.533 28.738 0.064 0.000 1.264 21 Q HN 0.343 nan 8.270 nan 0.000 0.446 22 E N 2.507 122.733 120.200 0.044 0.000 2.086 22 E HA -0.196 4.155 4.350 0.001 0.000 0.200 22 E C 1.453 178.069 176.600 0.028 0.000 1.012 22 E CA 1.691 58.106 56.400 0.025 0.000 0.812 22 E CB -0.157 29.547 29.700 0.007 0.000 0.743 22 E HN 0.443 nan 8.360 nan 0.000 0.453 23 V N 0.079 120.014 119.914 0.035 0.000 2.392 23 V HA -0.219 3.901 4.120 0.001 0.000 0.249 23 V C 2.059 178.202 176.094 0.081 0.000 1.059 23 V CA 1.736 64.059 62.300 0.037 0.000 1.051 23 V CB -0.333 31.503 31.823 0.022 0.000 0.658 23 V HN 0.338 nan 8.190 nan 0.000 0.455 24 I N -0.429 120.212 120.570 0.119 0.000 2.286 24 I HA -0.152 4.019 4.170 0.001 0.000 0.245 24 I C 2.406 178.670 176.117 0.245 0.000 1.104 24 I CA 1.530 62.963 61.300 0.222 0.000 1.397 24 I CB -1.152 36.991 38.000 0.238 0.000 1.072 24 I HN 0.301 nan 8.210 nan 0.000 0.417 25 L N 0.135 121.461 121.223 0.172 0.000 2.042 25 L HA -0.255 4.085 4.340 0.001 0.000 0.210 25 L C 2.655 179.562 176.870 0.063 0.000 1.076 25 L CA 1.423 56.366 54.840 0.171 0.000 0.749 25 L CB -0.702 41.425 42.059 0.113 0.000 0.893 25 L HN 0.307 nan 8.230 nan 0.000 0.432 26 Q N -0.275 119.531 119.800 0.010 0.000 2.084 26 Q HA -0.204 4.137 4.340 0.001 0.000 0.202 26 Q C 2.408 178.453 176.000 0.075 0.000 0.978 26 Q CA 1.511 57.303 55.803 -0.019 0.000 0.844 26 Q CB -0.084 28.644 28.738 -0.017 0.000 0.898 26 Q HN 0.445 nan 8.270 nan 0.000 0.426 27 R N 0.127 120.721 120.500 0.157 0.000 2.092 27 R HA -0.068 4.273 4.340 0.001 0.000 0.231 27 R C 2.300 178.794 176.300 0.323 0.000 1.119 27 R CA 0.911 57.157 56.100 0.243 0.000 0.970 27 R CB -0.228 30.253 30.300 0.301 0.000 0.864 27 R HN 0.231 nan 8.270 nan 0.000 0.440 28 L N 0.570 121.981 121.223 0.315 0.000 2.046 28 L HA -0.209 4.132 4.340 0.001 0.000 0.208 28 L C 2.802 179.802 176.870 0.218 0.000 1.077 28 L CA 1.352 56.306 54.840 0.191 0.000 0.747 28 L CB -0.454 41.677 42.059 0.119 0.000 0.896 28 L HN 0.274 nan 8.230 nan 0.000 0.432 29 Q N 0.016 119.975 119.800 0.264 0.000 2.096 29 Q HA -0.308 4.032 4.340 0.001 0.000 0.204 29 Q C 2.263 178.347 176.000 0.140 0.000 0.982 29 Q CA 2.004 57.952 55.803 0.242 0.000 0.850 29 Q CB -0.068 28.686 28.738 0.026 0.000 0.901 29 Q HN 0.500 nan 8.270 nan 0.000 0.422 30 Q N -0.195 119.672 119.800 0.111 0.000 2.119 30 Q HA -0.175 4.165 4.340 0.001 0.000 0.201 30 Q C 2.086 178.143 176.000 0.096 0.000 0.972 30 Q CA 1.111 56.967 55.803 0.087 0.000 0.847 30 Q CB -0.040 28.746 28.738 0.080 0.000 0.903 30 Q HN 0.436 nan 8.270 nan 0.000 0.433 31 L N 0.234 121.536 121.223 0.132 0.000 2.093 31 L HA -0.082 4.259 4.340 0.001 0.000 0.208 31 L C 1.790 178.705 176.870 0.074 0.000 1.085 31 L CA 1.614 56.525 54.840 0.119 0.000 0.755 31 L CB -0.108 42.048 42.059 0.161 0.000 0.904 31 L HN 0.286 nan 8.230 nan 0.000 0.435 32 L N -2.134 119.140 121.223 0.085 0.000 2.463 32 L HA 0.073 4.413 4.340 0.001 0.000 0.219 32 L C 2.297 179.189 176.870 0.036 0.000 1.088 32 L CA 0.341 55.228 54.840 0.078 0.000 0.849 32 L CB -0.361 41.779 42.059 0.134 0.000 1.012 32 L HN 0.060 nan 8.230 nan 0.000 0.468 33 S N 0.817 116.550 115.700 0.056 0.000 2.387 33 S HA -0.108 4.363 4.470 0.001 0.000 0.230 33 S C -0.403 174.183 174.600 -0.023 0.000 1.035 33 S CA 1.479 59.698 58.200 0.031 0.000 1.014 33 S CB -0.984 62.245 63.200 0.047 0.000 0.836 33 S HN 0.342 nan 8.310 nan 0.000 0.466 34 P HA 0.064 nan 4.420 nan 0.000 0.225 34 P C 0.009 177.229 177.300 -0.133 0.000 1.148 34 P CA 0.653 63.715 63.100 -0.064 0.000 0.779 34 P CB 0.037 31.709 31.700 -0.046 0.000 0.780 35 L N 0.671 121.757 121.223 -0.227 0.000 2.375 35 L HA 0.355 4.695 4.340 0.001 0.000 0.268 35 L C -1.830 174.767 176.870 -0.455 0.000 1.058 35 L CA -2.328 52.238 54.840 -0.456 0.000 0.803 35 L CB 0.925 42.470 42.059 -0.857 0.000 1.212 35 L HN -0.235 nan 8.230 nan 0.000 0.451 36 P HA 0.137 nan 4.420 nan 0.000 0.220 36 P C -1.509 175.789 177.300 -0.002 0.000 1.806 36 P CA 0.012 63.001 63.100 -0.186 0.000 0.976 36 P CB -0.282 31.353 31.700 -0.108 0.000 1.952 37 Y N -0.979 119.296 120.300 -0.041 0.000 2.446 37 Y HA 0.362 4.913 4.550 0.001 0.000 0.345 37 Y C 0.934 176.782 175.900 -0.087 0.000 0.984 37 Y CA -1.702 56.361 58.100 -0.062 0.000 1.058 37 Y CB 1.183 39.600 38.460 -0.072 0.000 1.220 37 Y HN -0.169 nan 8.280 nan 0.000 0.455 38 T N 5.063 119.647 114.554 0.050 0.000 2.743 38 T HA 0.549 4.899 4.350 0.001 0.000 0.293 38 T C -0.040 174.485 174.700 -0.291 0.000 0.945 38 T CA -0.428 61.612 62.100 -0.101 0.000 1.030 38 T CB -0.089 68.730 68.868 -0.081 0.000 0.912 38 T HN 0.302 nan 8.240 nan 0.000 0.483 39 L N 4.560 125.558 121.223 -0.374 0.000 2.325 39 L HA 0.581 4.922 4.340 0.001 0.000 0.278 39 L C 0.134 176.492 176.870 -0.854 0.000 1.023 39 L CA -1.068 53.445 54.840 -0.544 0.000 0.811 39 L CB 1.076 42.915 42.059 -0.367 0.000 1.249 39 L HN 0.569 nan 8.230 nan 0.000 0.431 40 H N 2.293 121.062 119.070 -0.502 0.000 2.717 40 H HA 0.521 5.077 4.556 0.001 0.000 0.366 40 H C -1.375 173.601 175.328 -0.588 0.000 1.132 40 H CA -0.515 55.326 56.048 -0.345 0.000 1.180 40 H CB 2.260 31.915 29.762 -0.179 0.000 1.678 40 H HN 0.309 nan 8.280 nan 0.000 0.537 41 F N 0.592 120.604 119.950 0.103 0.000 2.540 41 F HA 0.630 5.157 4.527 0.000 0.000 0.317 41 F C -0.005 175.825 175.800 0.050 0.000 1.104 41 F CA -0.728 57.306 58.000 0.057 0.000 0.913 41 F CB 2.136 41.160 39.000 0.040 0.000 1.170 41 F HN 0.583 nan 8.300 nan 0.000 0.450 42 A N 2.759 125.696 122.820 0.196 0.000 2.449 42 A HA 0.713 5.034 4.320 0.001 0.000 0.302 42 A C 0.158 177.812 177.584 0.116 0.000 1.048 42 A CA -0.797 51.313 52.037 0.122 0.000 0.708 42 A CB 1.647 20.685 19.000 0.063 0.000 1.274 42 A HN 0.792 nan 8.150 nan 0.000 0.410 43 R N 0.535 121.090 120.500 0.092 0.000 2.334 43 R HA 0.156 4.496 4.340 0.001 0.000 0.212 43 R C -0.751 175.589 176.300 0.066 0.000 0.897 43 R CA 0.870 57.018 56.100 0.081 0.000 1.056 43 R CB 0.239 30.579 30.300 0.068 0.000 1.046 43 R HN 0.938 nan 8.270 nan 0.000 0.513 44 D N -3.083 117.351 120.400 0.058 0.000 2.713 44 D HA 0.184 4.824 4.640 0.001 0.000 0.306 44 D C 0.202 176.525 176.300 0.039 0.000 1.299 44 D CA -0.358 53.671 54.000 0.048 0.000 0.823 44 D CB 0.156 40.982 40.800 0.043 0.000 1.353 44 D HN -0.197 nan 8.370 nan 0.000 0.447 45 A N -0.369 122.472 122.820 0.034 0.000 1.930 45 A HA -0.033 4.288 4.320 0.001 0.000 0.217 45 A C 1.885 179.485 177.584 0.027 0.000 1.175 45 A CA 2.261 54.315 52.037 0.029 0.000 0.627 45 A CB -1.254 17.762 19.000 0.028 0.000 0.815 45 A HN 0.612 nan 8.150 nan 0.000 0.443 46 T N 0.258 114.828 114.554 0.027 0.000 2.684 46 T HA -0.206 4.144 4.350 0.001 0.000 0.267 46 T C 2.059 176.772 174.700 0.021 0.000 1.036 46 T CA 1.852 63.967 62.100 0.024 0.000 1.148 46 T CB -0.288 68.594 68.868 0.024 0.000 0.863 46 T HN 0.630 nan 8.240 nan 0.000 0.436 47 Q N 0.423 120.238 119.800 0.025 0.000 2.079 47 Q HA 0.012 4.353 4.340 0.001 0.000 0.200 47 Q C 2.766 178.772 176.000 0.010 0.000 0.974 47 Q CA 1.282 57.100 55.803 0.024 0.000 0.840 47 Q CB -0.311 28.451 28.738 0.041 0.000 0.898 47 Q HN 0.557 nan 8.270 nan 0.000 0.430 48 A N 1.035 123.861 122.820 0.009 0.000 1.877 48 A HA -0.168 4.153 4.320 0.001 0.000 0.216 48 A C 2.066 179.623 177.584 -0.044 0.000 1.186 48 A CA 1.171 53.198 52.037 -0.018 0.000 0.620 48 A CB -0.690 18.305 19.000 -0.007 0.000 0.822 48 A HN 0.287 nan 8.150 nan 0.000 0.443 49 L N -0.934 120.283 121.223 -0.010 0.000 2.141 49 L HA -0.210 4.130 4.340 0.001 0.000 0.209 49 L C 2.852 179.716 176.870 -0.009 0.000 1.094 49 L CA 1.572 56.416 54.840 0.006 0.000 0.763 49 L CB -0.455 41.633 42.059 0.048 0.000 0.908 49 L HN 0.594 nan 8.230 nan 0.000 0.437 50 Q N 0.508 120.301 119.800 -0.011 0.000 2.050 50 Q HA -0.208 4.132 4.340 0.001 0.000 0.202 50 Q C 2.369 178.336 176.000 -0.055 0.000 0.980 50 Q CA 1.516 57.309 55.803 -0.016 0.000 0.840 50 Q CB -0.022 28.713 28.738 -0.004 0.000 0.898 50 Q HN 0.502 nan 8.270 nan 0.000 0.424 51 L N 0.276 121.448 121.223 -0.084 0.000 2.046 51 L HA -0.203 4.138 4.340 0.001 0.000 0.208 51 L C 2.381 179.109 176.870 -0.238 0.000 1.077 51 L CA 0.789 55.534 54.840 -0.159 0.000 0.747 51 L CB -0.307 41.658 42.059 -0.156 0.000 0.896 51 L HN 0.283 nan 8.230 nan 0.000 0.432 52 L N -0.418 120.649 121.223 -0.259 0.000 2.191 52 L HA -0.164 4.176 4.340 0.001 0.000 0.212 52 L C 2.513 179.188 176.870 -0.325 0.000 1.103 52 L CA 1.012 55.575 54.840 -0.462 0.000 0.769 52 L CB -0.522 41.102 42.059 -0.723 0.000 0.908 52 L HN 0.231 nan 8.230 nan 0.000 0.438 53 A N -1.240 121.519 122.820 -0.101 0.000 2.251 53 A HA 0.011 4.332 4.320 0.001 0.000 0.209 53 A C 1.917 179.490 177.584 -0.018 0.000 1.187 53 A CA 0.996 53.049 52.037 0.028 0.000 0.823 53 A CB -0.154 18.885 19.000 0.065 0.000 0.846 53 A HN 0.439 nan 8.150 nan 0.000 0.486 54 S N -1.753 113.898 115.700 -0.081 0.000 2.847 54 S HA 0.414 4.884 4.470 0.001 0.000 0.254 54 S C 0.248 174.780 174.600 -0.113 0.000 1.039 54 S CA -0.606 57.550 58.200 -0.072 0.000 1.113 54 S CB 0.520 63.686 63.200 -0.056 0.000 1.092 54 S HN 0.283 nan 8.310 nan 0.000 0.620 55 R N 1.216 121.608 120.500 -0.179 0.000 2.707 55 R HA 0.444 4.784 4.340 0.001 0.000 0.272 55 R C -1.238 174.951 176.300 -0.186 0.000 1.011 55 R CA -0.395 55.566 56.100 -0.231 0.000 0.893 55 R CB 0.959 30.928 30.300 -0.553 0.000 1.233 55 R HN 0.322 nan 8.270 nan 0.000 0.464 56 E N 1.150 121.286 120.200 -0.107 0.000 2.344 56 E HA 0.289 4.639 4.350 0.001 0.000 0.270 56 E C -0.566 175.980 176.600 -0.090 0.000 1.021 56 E CA -0.171 56.185 56.400 -0.072 0.000 0.887 56 E CB 1.293 30.982 29.700 -0.018 0.000 0.997 56 E HN 0.089 nan 8.360 nan 0.000 0.429 57 V N 3.926 123.771 119.914 -0.114 0.000 2.577 57 V HA 0.079 4.199 4.120 0.001 0.000 0.303 57 V C -0.003 176.043 176.094 -0.080 0.000 1.042 57 V CA -0.602 61.634 62.300 -0.106 0.000 0.872 57 V CB 1.804 33.511 31.823 -0.193 0.000 0.998 57 V HN 0.705 nan 8.190 nan 0.000 0.423 58 D N 2.483 122.843 120.400 -0.066 0.000 2.338 58 D HA 0.165 4.805 4.640 0.001 0.000 0.224 58 D C 0.142 176.395 176.300 -0.078 0.000 0.967 58 D CA 0.763 54.722 54.000 -0.067 0.000 0.896 58 D CB 0.999 41.755 40.800 -0.074 0.000 1.028 58 D HN 0.320 nan 8.370 nan 0.000 0.493 59 L N 1.001 122.164 121.223 -0.100 0.000 2.386 59 L HA 0.428 4.769 4.340 0.001 0.000 0.271 59 L C -1.386 175.428 176.870 -0.093 0.000 0.993 59 L CA -0.749 54.031 54.840 -0.100 0.000 0.819 59 L CB 2.366 44.338 42.059 -0.146 0.000 1.294 59 L HN -0.327 nan 8.230 nan 0.000 0.414 60 V N 6.121 125.997 119.914 -0.064 0.000 2.487 60 V HA 0.530 4.650 4.120 0.001 0.000 0.298 60 V C -0.176 175.893 176.094 -0.041 0.000 1.028 60 V CA -0.411 61.854 62.300 -0.058 0.000 0.860 60 V CB 1.638 33.438 31.823 -0.038 0.000 0.991 60 V HN 0.612 nan 8.190 nan 0.000 0.427 61 I N 3.589 124.126 120.570 -0.055 0.000 2.362 61 I HA 0.567 4.737 4.170 0.001 0.000 0.289 61 I C -0.055 176.054 176.117 -0.013 0.000 0.994 61 I CA -0.077 61.199 61.300 -0.040 0.000 1.158 61 I CB 1.897 39.846 38.000 -0.085 0.000 1.315 61 I HN 0.616 nan 8.210 nan 0.000 0.451 62 S N 4.442 120.152 115.700 0.017 0.000 2.536 62 S HA 0.791 5.261 4.470 0.001 0.000 0.287 62 S C -0.200 174.438 174.600 0.064 0.000 1.101 62 S CA -0.456 57.766 58.200 0.037 0.000 0.950 62 S CB 1.600 64.818 63.200 0.031 0.000 1.056 62 S HN 0.697 nan 8.310 nan 0.000 0.481 63 A N 2.683 125.553 122.820 0.083 0.000 2.409 63 A HA 0.631 4.951 4.320 0.001 0.000 0.246 63 A C 1.387 179.021 177.584 0.083 0.000 1.099 63 A CA 0.438 52.541 52.037 0.111 0.000 0.789 63 A CB -0.469 18.610 19.000 0.131 0.000 1.053 63 A HN 1.415 nan 8.150 nan 0.000 0.503 64 A N -0.443 122.434 122.820 0.095 0.000 1.911 64 A HA 0.138 4.458 4.320 0.001 0.000 0.212 64 A C 1.002 178.526 177.584 -0.100 0.000 1.189 64 A CA 0.558 52.590 52.037 -0.010 0.000 0.639 64 A CB -0.433 18.547 19.000 -0.033 0.000 0.839 64 A HN 0.807 nan 8.150 nan 0.000 0.449 65 H N -0.265 118.832 119.070 0.045 0.000 2.562 65 H HA 0.601 5.157 4.556 0.000 0.000 0.314 65 H C -1.012 174.341 175.328 0.041 0.000 1.079 65 H CA 0.023 56.094 56.048 0.038 0.000 1.349 65 H CB 0.848 30.633 29.762 0.038 0.000 1.432 65 H HN 0.199 nan 8.280 nan 0.000 0.479 66 L N 3.702 124.989 121.223 0.106 0.000 2.359 66 L HA 0.258 4.599 4.340 0.001 0.000 0.256 66 L C -1.386 175.528 176.870 0.073 0.000 1.026 66 L CA -1.978 52.911 54.840 0.082 0.000 0.828 66 L CB 2.481 44.572 42.059 0.053 0.000 1.406 66 L HN 0.384 nan 8.230 nan 0.000 0.413 67 P HA -0.054 nan 4.420 nan 0.000 0.220 67 P C 0.163 177.488 177.300 0.042 0.000 1.148 67 P CA 1.169 64.301 63.100 0.053 0.000 0.803 67 P CB 0.565 32.291 31.700 0.044 0.000 0.782 68 Q N -1.814 118.007 119.800 0.036 0.000 3.016 68 Q HA 0.293 4.633 4.340 0.001 0.000 0.209 68 Q C 0.561 176.573 176.000 0.021 0.000 1.139 68 Q CA -0.723 55.096 55.803 0.027 0.000 0.342 68 Q CB -0.273 28.479 28.738 0.024 0.000 5.522 68 Q HN -0.032 nan 8.270 nan 0.000 0.305 69 M N 3.645 123.256 119.600 0.018 0.000 2.290 69 M HA -0.048 4.432 4.480 0.001 0.000 0.356 69 M C -0.674 175.631 176.300 0.008 0.000 1.448 69 M CA 0.012 55.320 55.300 0.012 0.000 0.993 69 M CB 0.274 32.884 32.600 0.016 0.000 1.934 69 M HN 0.369 nan 8.290 nan 0.000 0.461 70 D N 3.977 124.372 120.400 -0.009 0.000 2.433 70 D HA 0.271 4.911 4.640 0.001 0.000 0.255 70 D C 1.048 177.335 176.300 -0.022 0.000 1.226 70 D CA -0.031 53.952 54.000 -0.029 0.000 1.015 70 D CB 0.172 40.924 40.800 -0.081 0.000 1.091 70 D HN 0.636 nan 8.370 nan 0.000 0.527 71 G N -0.744 108.035 108.800 -0.035 0.000 2.433 71 G HA2 -0.118 3.842 3.960 0.001 0.000 0.216 71 G HA3 -0.118 3.842 3.960 0.001 0.000 0.216 71 G C -0.884 174.009 174.900 -0.012 0.000 1.186 71 G CA 0.573 45.666 45.100 -0.011 0.000 0.779 71 G HN 0.479 nan 8.290 nan 0.000 0.543 72 P HA -0.010 nan 4.420 nan 0.000 0.217 72 P C 1.985 179.279 177.300 -0.009 0.000 1.150 72 P CA 1.530 64.613 63.100 -0.027 0.000 0.832 72 P CB -0.141 31.528 31.700 -0.052 0.000 0.787 73 T N -0.010 114.537 114.554 -0.011 0.000 2.777 73 T HA -0.125 4.225 4.350 0.001 0.000 0.266 73 T C 1.667 176.379 174.700 0.020 0.000 1.040 73 T CA 0.920 63.022 62.100 0.004 0.000 1.141 73 T CB -0.941 67.926 68.868 -0.002 0.000 0.868 73 T HN 0.010 nan 8.240 nan 0.000 0.444 74 L N 1.093 122.328 121.223 0.020 0.000 2.042 74 L HA 0.031 4.371 4.340 0.001 0.000 0.210 74 L C 2.107 179.007 176.870 0.049 0.000 1.076 74 L CA 1.620 56.480 54.840 0.034 0.000 0.749 74 L CB -0.709 41.367 42.059 0.028 0.000 0.893 74 L HN 0.245 nan 8.230 nan 0.000 0.432 75 L N -0.816 120.432 121.223 0.042 0.000 2.141 75 L HA -0.130 4.210 4.340 0.001 0.000 0.209 75 L C 2.649 179.572 176.870 0.088 0.000 1.094 75 L CA 0.949 55.824 54.840 0.057 0.000 0.763 75 L CB -0.929 41.153 42.059 0.037 0.000 0.908 75 L HN 0.389 nan 8.230 nan 0.000 0.437 76 A N 0.462 123.326 122.820 0.073 0.000 1.873 76 A HA -0.247 4.073 4.320 0.001 0.000 0.215 76 A C 2.350 180.000 177.584 0.111 0.000 1.186 76 A CA 1.774 53.873 52.037 0.104 0.000 0.616 76 A CB -0.463 18.575 19.000 0.065 0.000 0.823 76 A HN 0.298 nan 8.150 nan 0.000 0.442 77 R N 0.421 120.966 120.500 0.075 0.000 2.091 77 R HA -0.056 4.284 4.340 0.001 0.000 0.238 77 R C 1.672 178.027 176.300 0.091 0.000 1.136 77 R CA 1.966 58.103 56.100 0.062 0.000 0.959 77 R CB -0.822 29.512 30.300 0.056 0.000 0.856 77 R HN 0.563 nan 8.270 nan 0.000 0.437 78 I N -0.403 120.250 120.570 0.137 0.000 2.315 78 I HA -0.225 3.945 4.170 0.001 0.000 0.248 78 I C 2.215 178.444 176.117 0.187 0.000 1.117 78 I CA 1.538 62.962 61.300 0.208 0.000 1.404 78 I CB -0.508 37.588 38.000 0.160 0.000 1.071 78 I HN 0.336 nan 8.210 nan 0.000 0.419 79 H N 1.379 120.490 119.070 0.068 0.000 2.352 79 H HA -0.205 4.351 4.556 0.001 0.000 0.299 79 H C 2.179 177.520 175.328 0.021 0.000 1.097 79 H CA 1.987 58.063 56.048 0.046 0.000 1.311 79 H CB -0.055 29.727 29.762 0.034 0.000 1.377 79 H HN 0.356 nan 8.280 nan 0.000 0.504 80 Q N -0.597 119.097 119.800 -0.177 0.000 2.083 80 Q HA -0.117 4.223 4.340 0.001 0.000 0.198 80 Q C 2.378 178.245 176.000 -0.222 0.000 0.969 80 Q CA 1.545 57.196 55.803 -0.254 0.000 0.838 80 Q CB 0.061 28.724 28.738 -0.125 0.000 0.900 80 Q HN 0.597 nan 8.270 nan 0.000 0.436 81 Q N -0.808 118.878 119.800 -0.190 0.000 2.297 81 Q HA -0.018 4.322 4.340 0.001 0.000 0.203 81 Q C -0.326 175.289 176.000 -0.642 0.000 0.931 81 Q CA 0.463 56.026 55.803 -0.401 0.000 0.885 81 Q CB 0.661 29.144 28.738 -0.426 0.000 0.991 81 Q HN 0.327 nan 8.270 nan 0.000 0.498 82 Y N 0.097 120.369 120.300 -0.047 0.000 2.562 82 Y HA 0.305 4.856 4.550 0.001 0.000 0.363 82 Y C -1.954 173.931 175.900 -0.025 0.000 0.991 82 Y CA -2.185 55.894 58.100 -0.035 0.000 1.121 82 Y CB 1.254 39.700 38.460 -0.025 0.000 1.159 82 Y HN 0.184 nan 8.280 nan 0.000 0.651 83 P HA -0.154 nan 4.420 nan 0.000 0.222 83 P C 1.336 178.678 177.300 0.070 0.000 1.147 83 P CA 1.466 64.582 63.100 0.026 0.000 0.790 83 P CB 0.294 31.955 31.700 -0.066 0.000 0.780 84 S N -1.295 114.436 115.700 0.052 0.000 2.561 84 S HA -0.020 4.451 4.470 0.001 0.000 0.225 84 S C 1.073 175.687 174.600 0.023 0.000 0.977 84 S CA 0.211 58.425 58.200 0.023 0.000 0.926 84 S CB -1.687 61.516 63.200 0.005 0.000 0.769 84 S HN 0.308 nan 8.310 nan 0.000 0.533 85 T N 0.090 114.679 114.554 0.060 0.000 2.813 85 T HA 0.431 4.782 4.350 0.001 0.000 0.297 85 T C -0.081 174.638 174.700 0.033 0.000 1.036 85 T CA -0.368 61.752 62.100 0.033 0.000 1.044 85 T CB 0.886 69.781 68.868 0.044 0.000 0.993 85 T HN 0.108 nan 8.240 nan 0.000 0.535 86 T N 1.938 116.492 114.554 -0.001 0.000 2.855 86 T HA 0.594 4.944 4.350 0.001 0.000 0.281 86 T C -0.184 174.525 174.700 0.016 0.000 1.007 86 T CA -0.769 61.331 62.100 -0.000 0.000 1.009 86 T CB 1.014 69.830 68.868 -0.086 0.000 0.983 86 T HN 0.569 nan 8.240 nan 0.000 0.455 87 R N 2.008 122.544 120.500 0.059 0.000 2.621 87 R HA 0.697 5.037 4.340 0.001 0.000 0.292 87 R C -0.967 175.382 176.300 0.082 0.000 0.969 87 R CA -0.696 55.437 56.100 0.056 0.000 0.887 87 R CB 1.978 32.314 30.300 0.059 0.000 1.180 87 R HN 0.514 nan 8.270 nan 0.000 0.450 88 I N 3.197 123.801 120.570 0.056 0.000 2.498 88 I HA 0.268 4.439 4.170 0.001 0.000 0.290 88 I C -1.037 175.118 176.117 0.063 0.000 1.032 88 I CA -1.146 60.193 61.300 0.066 0.000 1.073 88 I CB 2.145 40.168 38.000 0.039 0.000 1.251 88 I HN 0.300 nan 8.210 nan 0.000 0.426 89 L N 7.271 128.554 121.223 0.101 0.000 2.265 89 L HA 0.470 4.810 4.340 0.001 0.000 0.288 89 L C -1.048 175.933 176.870 0.185 0.000 1.058 89 L CA -0.256 54.661 54.840 0.127 0.000 0.809 89 L CB 1.175 43.308 42.059 0.123 0.000 1.179 89 L HN 0.477 nan 8.230 nan 0.000 0.429 90 L N 5.458 126.768 121.223 0.146 0.000 2.353 90 L HA 0.642 4.982 4.340 0.001 0.000 0.270 90 L C -0.626 176.365 176.870 0.202 0.000 1.003 90 L CA 0.331 55.264 54.840 0.155 0.000 0.862 90 L CB 1.278 43.382 42.059 0.076 0.000 1.221 90 L HN 0.723 nan 8.230 nan 0.000 0.430 91 T N 1.665 116.371 114.554 0.254 0.000 2.916 91 T HA 0.565 4.915 4.350 0.001 0.000 0.305 91 T C 0.787 175.627 174.700 0.233 0.000 1.119 91 T CA 0.033 62.278 62.100 0.241 0.000 1.008 91 T CB 1.577 70.582 68.868 0.228 0.000 1.129 91 T HN 0.577 nan 8.240 nan 0.000 0.480 92 G N 1.457 110.368 108.800 0.185 0.000 2.985 92 G HA2 0.148 4.108 3.960 0.001 0.000 0.209 92 G HA3 0.148 4.108 3.960 0.001 0.000 0.209 92 G C 0.174 175.152 174.900 0.130 0.000 1.165 92 G CA -0.049 45.132 45.100 0.134 0.000 0.776 92 G HN 0.648 nan 8.290 nan 0.000 0.541 93 D N 1.055 121.558 120.400 0.172 0.000 2.412 93 D HA 0.285 4.925 4.640 0.001 0.000 0.224 93 D C -2.222 174.165 176.300 0.144 0.000 1.093 93 D CA -2.365 51.730 54.000 0.160 0.000 0.850 93 D CB 1.894 42.852 40.800 0.264 0.000 1.046 93 D HN 0.005 nan 8.370 nan 0.000 0.507 94 P HA 0.177 nan 4.420 nan 0.000 0.225 94 P C -0.696 176.633 177.300 0.048 0.000 1.813 94 P CA -0.417 62.749 63.100 0.111 0.000 1.013 94 P CB 0.098 31.872 31.700 0.122 0.000 1.961 95 D N 1.905 122.315 120.400 0.017 0.000 2.373 95 D HA 0.051 4.691 4.640 0.001 0.000 0.227 95 D C 1.107 177.374 176.300 -0.056 0.000 1.091 95 D CA -0.642 53.357 54.000 -0.002 0.000 0.840 95 D CB 1.096 41.908 40.800 0.021 0.000 1.060 95 D HN -0.074 nan 8.370 nan 0.000 0.502 96 L N 5.265 126.462 121.223 -0.044 0.000 2.081 96 L HA -0.176 4.165 4.340 0.001 0.000 0.212 96 L C 1.861 178.690 176.870 -0.069 0.000 1.080 96 L CA 1.899 56.702 54.840 -0.062 0.000 0.754 96 L CB -0.251 41.788 42.059 -0.034 0.000 0.893 96 L HN 0.387 nan 8.230 nan 0.000 0.433 97 K N -0.849 119.522 120.400 -0.050 0.000 2.057 97 K HA -0.142 4.178 4.320 0.001 0.000 0.207 97 K C 2.071 178.630 176.600 -0.068 0.000 1.049 97 K CA 1.637 57.895 56.287 -0.048 0.000 0.931 97 K CB -0.320 32.161 32.500 -0.032 0.000 0.714 97 K HN 0.365 nan 8.250 nan 0.000 0.440 98 L N 0.529 121.701 121.223 -0.084 0.000 2.056 98 L HA -0.150 4.190 4.340 0.001 0.000 0.207 98 L C 2.366 179.154 176.870 -0.135 0.000 1.078 98 L CA 0.995 55.771 54.840 -0.107 0.000 0.749 98 L CB -0.355 41.633 42.059 -0.119 0.000 0.901 98 L HN 0.120 nan 8.230 nan 0.000 0.433 99 I N 0.014 120.471 120.570 -0.189 0.000 2.226 99 I HA -0.261 3.910 4.170 0.001 0.000 0.245 99 I C 2.763 178.783 176.117 -0.161 0.000 1.100 99 I CA 1.232 62.374 61.300 -0.263 0.000 1.374 99 I CB -0.372 37.370 38.000 -0.431 0.000 1.057 99 I HN 0.170 nan 8.210 nan 0.000 0.413 100 A N 0.354 123.105 122.820 -0.115 0.000 1.902 100 A HA -0.270 4.051 4.320 0.001 0.000 0.217 100 A C 2.368 179.914 177.584 -0.064 0.000 1.181 100 A CA 1.964 53.955 52.037 -0.077 0.000 0.623 100 A CB -0.523 18.443 19.000 -0.057 0.000 0.818 100 A HN 0.371 nan 8.150 nan 0.000 0.443 101 K N -0.344 120.018 120.400 -0.063 0.000 2.097 101 K HA -0.009 4.312 4.320 0.001 0.000 0.205 101 K C 2.080 178.650 176.600 -0.049 0.000 1.050 101 K CA 1.094 57.352 56.287 -0.048 0.000 0.938 101 K CB -0.312 32.162 32.500 -0.044 0.000 0.718 101 K HN 0.346 nan 8.250 nan 0.000 0.442 102 A N 1.093 123.873 122.820 -0.066 0.000 1.972 102 A HA -0.113 4.207 4.320 0.001 0.000 0.219 102 A C 1.997 179.548 177.584 -0.055 0.000 1.169 102 A CA 1.303 53.307 52.037 -0.056 0.000 0.635 102 A CB -0.460 18.498 19.000 -0.070 0.000 0.810 102 A HN 0.331 nan 8.150 nan 0.000 0.446 103 I N -0.305 120.227 120.570 -0.064 0.000 2.162 103 I HA -0.186 3.984 4.170 0.001 0.000 0.238 103 I C 1.950 178.031 176.117 -0.061 0.000 1.076 103 I CA 1.170 62.435 61.300 -0.058 0.000 1.353 103 I CB -0.366 37.602 38.000 -0.054 0.000 1.063 103 I HN 0.250 nan 8.210 nan 0.000 0.408 104 N N 0.359 119.030 118.700 -0.048 0.000 2.354 104 N HA -0.090 4.650 4.740 0.001 0.000 0.179 104 N C 1.471 176.963 175.510 -0.030 0.000 1.021 104 N CA 1.038 54.066 53.050 -0.037 0.000 0.887 104 N CB 0.064 38.536 38.487 -0.025 0.000 0.974 104 N HN 0.494 nan 8.380 nan 0.000 0.437 105 E N -0.991 119.193 120.200 -0.026 0.000 2.364 105 E HA 0.173 4.524 4.350 0.001 0.000 0.203 105 E C 1.614 178.215 176.600 0.002 0.000 0.888 105 E CA 0.162 56.567 56.400 0.008 0.000 0.989 105 E CB 0.244 29.955 29.700 0.018 0.000 0.985 105 E HN 0.213 nan 8.360 nan 0.000 0.499 106 G N 0.896 109.677 108.800 -0.033 0.000 2.683 106 G HA2 -0.131 3.830 3.960 0.001 0.000 0.213 106 G HA3 -0.131 3.830 3.960 0.001 0.000 0.213 106 G C 0.173 174.995 174.900 -0.129 0.000 1.142 106 G CA -0.088 44.994 45.100 -0.030 0.000 0.793 106 G HN 0.137 nan 8.290 nan 0.000 0.534 107 E N 0.229 120.319 120.200 -0.183 0.000 2.238 107 E HA -0.226 4.124 4.350 0.001 0.000 0.219 107 E C 0.443 176.999 176.600 -0.074 0.000 1.275 107 E CA 0.215 56.498 56.400 -0.196 0.000 0.714 107 E CB -1.697 27.748 29.700 -0.425 0.000 1.154 107 E HN 0.797 nan 8.360 nan 0.000 0.363 108 I N -2.724 117.830 120.570 -0.027 0.000 2.813 108 I HA -0.044 4.127 4.170 0.001 0.000 0.287 108 I C 1.371 177.530 176.117 0.069 0.000 1.196 108 I CA -0.200 61.120 61.300 0.034 0.000 1.421 108 I CB 0.357 38.379 38.000 0.036 0.000 1.365 108 I HN 0.004 nan 8.210 nan 0.000 0.591 109 Y N 4.617 124.890 120.300 -0.045 0.000 2.314 109 Y HA 0.269 4.819 4.550 0.000 0.000 0.294 109 Y C 0.847 176.712 175.900 -0.058 0.000 1.119 109 Y CA 0.890 58.938 58.100 -0.087 0.000 1.179 109 Y CB 0.350 38.747 38.460 -0.106 0.000 1.025 109 Y HN 0.512 nan 8.280 nan 0.000 0.541 110 R N -0.619 119.880 120.500 -0.003 0.000 2.740 110 R HA 0.233 4.573 4.340 0.001 0.000 0.273 110 R C -2.191 174.157 176.300 0.080 0.000 0.998 110 R CA -0.899 55.171 56.100 -0.050 0.000 0.900 110 R CB 1.284 31.550 30.300 -0.056 0.000 1.223 110 R HN 0.087 nan 8.270 nan 0.000 0.466 111 Y N 2.278 122.549 120.300 -0.049 0.000 2.338 111 Y HA 0.581 5.132 4.550 0.001 0.000 0.333 111 Y C -1.605 174.294 175.900 -0.001 0.000 0.968 111 Y CA -0.943 57.147 58.100 -0.016 0.000 1.123 111 Y CB 1.102 39.551 38.460 -0.017 0.000 1.165 111 Y HN 0.501 nan 8.280 nan 0.000 0.452 112 L N 4.985 126.055 121.223 -0.256 0.000 2.381 112 L HA 0.517 4.857 4.340 0.001 0.000 0.268 112 L C -0.046 176.664 176.870 -0.266 0.000 0.997 112 L CA -1.142 53.488 54.840 -0.349 0.000 0.818 112 L CB 2.289 44.291 42.059 -0.095 0.000 1.310 112 L HN 0.668 nan 8.230 nan 0.000 0.416 113 S N 1.849 117.395 115.700 -0.257 0.000 2.584 113 S HA 0.349 4.819 4.470 0.001 0.000 0.273 113 S C -0.382 174.283 174.600 0.108 0.000 1.311 113 S CA -0.504 57.679 58.200 -0.028 0.000 1.034 113 S CB 0.616 63.791 63.200 -0.040 0.000 0.939 113 S HN 0.469 nan 8.310 nan 0.000 0.513 114 K N 3.792 124.283 120.400 0.152 0.000 2.159 114 K HA 0.448 4.768 4.320 0.001 0.000 0.266 114 K C -2.361 174.258 176.600 0.033 0.000 0.975 114 K CA -2.018 54.358 56.287 0.148 0.000 0.865 114 K CB 1.073 33.687 32.500 0.191 0.000 1.087 114 K HN 0.550 nan 8.250 nan 0.000 0.446 115 P HA 0.041 nan 4.420 nan 0.000 0.275 115 P C -0.990 176.243 177.300 -0.111 0.000 1.227 115 P CA -0.379 62.594 63.100 -0.211 0.000 0.781 115 P CB 0.302 31.833 31.700 -0.281 0.000 0.906 116 W N 1.515 122.813 121.300 -0.003 0.000 2.213 116 W HA 0.488 5.148 4.660 -0.000 0.000 0.356 116 W C -0.461 176.051 176.519 -0.012 0.000 1.273 116 W CA -0.867 56.469 57.345 -0.014 0.000 1.391 116 W CB -0.241 29.216 29.460 -0.005 0.000 1.187 116 W HN 0.183 nan 8.180 nan 0.000 0.649 117 D N 1.269 121.833 120.400 0.272 0.000 2.280 117 D HA 0.092 4.733 4.640 0.001 0.000 0.243 117 D C 0.797 177.292 176.300 0.324 0.000 1.129 117 D CA -0.177 53.938 54.000 0.192 0.000 0.848 117 D CB 0.910 41.768 40.800 0.096 0.000 1.107 117 D HN 0.341 nan 8.370 nan 0.000 0.471 118 D N 2.549 123.147 120.400 0.331 0.000 2.133 118 D HA -0.202 4.438 4.640 0.001 0.000 0.195 118 D C 1.591 177.981 176.300 0.151 0.000 0.997 118 D CA 1.382 55.565 54.000 0.304 0.000 0.840 118 D CB 0.194 41.127 40.800 0.223 0.000 0.947 118 D HN 0.612 nan 8.370 nan 0.000 0.452 119 Q N 0.039 119.903 119.800 0.108 0.000 2.119 119 Q HA -0.116 4.225 4.340 0.001 0.000 0.201 119 Q C 2.014 178.046 176.000 0.053 0.000 0.972 119 Q CA 0.818 56.661 55.803 0.065 0.000 0.847 119 Q CB 0.071 28.838 28.738 0.048 0.000 0.903 119 Q HN 0.299 nan 8.270 nan 0.000 0.433 120 E N 0.593 120.829 120.200 0.059 0.000 2.107 120 E HA -0.143 4.208 4.350 0.001 0.000 0.191 120 E C 2.028 178.639 176.600 0.018 0.000 0.982 120 E CA 0.576 56.997 56.400 0.034 0.000 0.809 120 E CB -0.135 29.583 29.700 0.029 0.000 0.756 120 E HN 0.211 nan 8.360 nan 0.000 0.459 121 L N 0.957 122.193 121.223 0.023 0.000 2.056 121 L HA -0.106 4.235 4.340 0.001 0.000 0.207 121 L C 2.221 179.066 176.870 -0.041 0.000 1.078 121 L CA 1.368 56.171 54.840 -0.061 0.000 0.749 121 L CB -0.526 41.398 42.059 -0.224 0.000 0.901 121 L HN 0.041 nan 8.230 nan 0.000 0.433 122 L N -1.218 120.007 121.223 0.002 0.000 2.083 122 L HA -0.204 4.137 4.340 0.001 0.000 0.209 122 L C 2.514 179.412 176.870 0.046 0.000 1.083 122 L CA 1.066 55.928 54.840 0.036 0.000 0.752 122 L CB -0.720 41.369 42.059 0.050 0.000 0.899 122 L HN 0.366 nan 8.230 nan 0.000 0.433 123 L N 0.443 121.687 121.223 0.035 0.000 2.012 123 L HA -0.182 4.158 4.340 0.001 0.000 0.210 123 L C 2.666 179.562 176.870 0.042 0.000 1.073 123 L CA 2.045 56.907 54.840 0.037 0.000 0.748 123 L CB -0.649 41.425 42.059 0.025 0.000 0.891 123 L HN 0.145 nan 8.230 nan 0.000 0.431 124 A N -0.797 122.038 122.820 0.025 0.000 1.940 124 A HA -0.174 4.146 4.320 0.001 0.000 0.219 124 A C 2.096 179.721 177.584 0.068 0.000 1.176 124 A CA 2.008 54.069 52.037 0.040 0.000 0.631 124 A CB -0.809 18.192 19.000 0.003 0.000 0.814 124 A HN 0.450 nan 8.150 nan 0.000 0.446 125 L N -0.429 120.808 121.223 0.025 0.000 2.056 125 L HA -0.070 4.270 4.340 0.001 0.000 0.207 125 L C 2.601 179.478 176.870 0.013 0.000 1.078 125 L CA 1.688 56.521 54.840 -0.013 0.000 0.749 125 L CB -0.859 41.175 42.059 -0.042 0.000 0.901 125 L HN 0.333 nan 8.230 nan 0.000 0.433 126 R N -0.773 119.767 120.500 0.067 0.000 2.081 126 R HA -0.175 4.165 4.340 0.001 0.000 0.235 126 R C 2.214 178.558 176.300 0.072 0.000 1.131 126 R CA 1.349 57.495 56.100 0.076 0.000 0.960 126 R CB -0.378 29.970 30.300 0.079 0.000 0.856 126 R HN 0.519 nan 8.270 nan 0.000 0.436 127 Q N 0.026 119.890 119.800 0.106 0.000 2.079 127 Q HA -0.075 4.266 4.340 0.001 0.000 0.200 127 Q C 2.222 178.334 176.000 0.188 0.000 0.974 127 Q CA 1.404 57.309 55.803 0.170 0.000 0.840 127 Q CB -0.099 28.765 28.738 0.209 0.000 0.898 127 Q HN 0.357 nan 8.270 nan 0.000 0.430 128 A N 0.885 123.797 122.820 0.152 0.000 1.902 128 A HA -0.152 4.168 4.320 0.001 0.000 0.217 128 A C 2.055 179.576 177.584 -0.106 0.000 1.181 128 A CA 1.074 53.050 52.037 -0.101 0.000 0.623 128 A CB -0.626 18.359 19.000 -0.026 0.000 0.818 128 A HN 0.278 nan 8.150 nan 0.000 0.443 129 L N -0.953 120.238 121.223 -0.054 0.000 2.093 129 L HA -0.164 4.176 4.340 0.001 0.000 0.208 129 L C 2.635 179.505 176.870 -0.000 0.000 1.085 129 L CA 1.579 56.387 54.840 -0.054 0.000 0.755 129 L CB -0.348 41.667 42.059 -0.073 0.000 0.904 129 L HN 0.433 nan 8.230 nan 0.000 0.435 130 E N -0.312 119.904 120.200 0.027 0.000 2.106 130 E HA -0.273 4.077 4.350 0.001 0.000 0.192 130 E C 2.040 178.701 176.600 0.102 0.000 0.984 130 E CA 1.451 57.889 56.400 0.063 0.000 0.806 130 E CB -0.066 29.673 29.700 0.065 0.000 0.750 130 E HN 0.501 nan 8.360 nan 0.000 0.458 131 H N -0.246 118.788 119.070 -0.061 0.000 2.363 131 H HA 0.058 4.614 4.556 0.000 0.000 0.301 131 H C 1.954 177.198 175.328 -0.141 0.000 1.074 131 H CA 1.931 57.896 56.048 -0.138 0.000 1.354 131 H CB 0.050 29.559 29.762 -0.421 0.000 1.397 131 H HN 0.105 nan 8.280 nan 0.000 0.516 132 Q N -0.479 119.222 119.800 -0.165 0.000 2.297 132 Q HA -0.177 4.163 4.340 0.001 0.000 0.204 132 Q C 1.849 177.786 176.000 -0.104 0.000 0.962 132 Q CA 1.355 57.050 55.803 -0.180 0.000 0.879 132 Q CB -0.180 28.490 28.738 -0.113 0.000 0.947 132 Q HN 0.676 nan 8.270 nan 0.000 0.462 133 H N 0.472 119.465 119.070 -0.129 0.000 2.290 133 H HA -0.095 4.461 4.556 0.001 0.000 0.298 133 H C 2.091 177.361 175.328 -0.097 0.000 1.087 133 H CA 2.847 58.842 56.048 -0.088 0.000 1.291 133 H CB -0.096 29.634 29.762 -0.054 0.000 1.369 133 H HN 0.307 nan 8.280 nan 0.000 0.492 134 S N -0.408 115.166 115.700 -0.209 0.000 2.458 134 S HA 0.039 4.509 4.470 0.001 0.000 0.223 134 S C 1.018 175.482 174.600 -0.227 0.000 1.019 134 S CA -0.178 57.870 58.200 -0.252 0.000 0.937 134 S CB 0.257 63.391 63.200 -0.111 0.000 0.788 134 S HN 0.302 nan 8.310 nan 0.000 0.511 135 E N 0.000 120.034 120.200 -0.276 0.000 2.725 135 E HA 0.000 4.350 4.350 0.001 0.000 0.291 135 E CA 0.000 56.250 56.400 -0.250 0.000 0.976 135 E CB 0.000 29.475 29.700 -0.375 0.000 0.812 135 E HN 0.000 nan 8.360 nan 0.000 0.440