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 1uc5_1_E DATA FIRST_RESID 46 DATA SEQUENCE GFLTEVGEAR QGTQQDEVII AVGPAFGLAQ TVNIVGIPHK SILREVIAGI DATA SEQUENCE EEEGIKARVI RCFKSSDVAF VAVEGNRLSG SGISIGIQSK GTTVIHQQGL DATA SEQUENCE PPLSNLELFP QAPLLTLETY RQIGKNAARY AKRESPQPVP TLNDQMARPK DATA SEQUENCE YQAKSAILHI KETKYVVTGK NPQELRV 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 46 G HA2 0.000 nan 3.960 nan 0.000 0.244 46 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 46 G C 0.000 174.998 174.900 0.163 0.000 0.946 46 G CA 0.000 45.181 45.100 0.134 0.000 0.502 47 F N -0.007 119.959 119.950 0.027 0.000 2.811 47 F HA 0.568 5.095 4.527 0.000 0.000 0.301 47 F C 0.105 175.929 175.800 0.041 0.000 1.151 47 F CA -1.003 57.016 58.000 0.033 0.000 1.412 47 F CB 0.019 39.044 39.000 0.041 0.000 1.113 47 F HN 0.080 nan 8.300 nan 0.000 0.579 48 L N 1.907 122.784 121.223 -0.576 0.000 2.341 48 L HA 0.543 4.883 4.340 0.000 0.000 0.278 48 L C -0.364 176.378 176.870 -0.212 0.000 1.005 48 L CA -0.820 53.727 54.840 -0.488 0.000 0.818 48 L CB 2.089 43.744 42.059 -0.672 0.000 1.259 48 L HN 0.169 nan 8.230 nan 0.000 0.418 49 T N -1.490 112.984 114.554 -0.134 0.000 2.841 49 T HA 0.346 4.696 4.350 0.000 0.000 0.285 49 T C -0.521 174.150 174.700 -0.048 0.000 0.991 49 T CA -0.839 61.219 62.100 -0.069 0.000 0.966 49 T CB 1.844 70.688 68.868 -0.040 0.000 0.962 49 T HN 0.509 nan 8.240 nan 0.000 0.438 50 E N 2.082 122.268 120.200 -0.024 0.000 2.265 50 E HA 0.347 4.697 4.350 0.000 0.000 0.272 50 E C -0.416 176.182 176.600 -0.003 0.000 1.067 50 E CA -0.374 56.027 56.400 0.002 0.000 0.900 50 E CB 0.375 30.093 29.700 0.030 0.000 1.017 50 E HN 0.571 nan 8.360 nan 0.000 0.431 51 V N 4.799 124.711 119.914 -0.003 0.000 2.435 51 V HA 0.405 4.525 4.120 0.000 0.000 0.263 51 V C 0.444 176.536 176.094 -0.005 0.000 1.087 51 V CA -0.025 62.272 62.300 -0.006 0.000 1.253 51 V CB -0.284 31.535 31.823 -0.008 0.000 1.462 51 V HN 0.918 nan 8.190 nan 0.000 0.547 52 G N 1.493 110.289 108.800 -0.007 0.000 2.785 52 G HA2 -0.215 3.745 3.960 0.000 0.000 0.685 52 G HA3 -0.215 3.745 3.960 0.000 0.000 0.685 52 G C -0.204 174.692 174.900 -0.007 0.000 1.480 52 G CA -0.180 44.913 45.100 -0.013 0.000 0.915 52 G HN 0.802 nan 8.290 nan 0.000 0.576 53 E N 0.377 120.567 120.200 -0.016 0.000 2.652 53 E HA 0.352 4.702 4.350 0.000 0.000 0.255 53 E C 1.132 177.734 176.600 0.003 0.000 0.952 53 E CA 0.316 56.711 56.400 -0.009 0.000 0.947 53 E CB 0.161 29.848 29.700 -0.021 0.000 0.912 53 E HN 1.410 nan 8.360 nan 0.000 0.489 54 A N 5.675 128.504 122.820 0.016 0.000 2.477 54 A HA 0.198 4.518 4.320 0.000 0.000 0.246 54 A C -0.072 177.516 177.584 0.007 0.000 1.078 54 A CA -0.187 51.858 52.037 0.012 0.000 0.770 54 A CB 0.492 19.503 19.000 0.019 0.000 1.011 54 A HN 0.574 nan 8.150 nan 0.000 0.494 55 R N 0.916 121.417 120.500 0.003 0.000 2.720 55 R HA 0.331 4.671 4.340 0.000 0.000 0.272 55 R C 0.010 176.311 176.300 0.001 0.000 0.991 55 R CA -0.879 55.221 56.100 0.001 0.000 1.010 55 R CB 0.957 31.257 30.300 -0.001 0.000 1.141 55 R HN 0.932 nan 8.270 nan 0.000 0.494 56 Q N 0.217 120.018 119.800 0.000 0.000 2.333 56 Q HA 0.144 4.484 4.340 0.000 0.000 0.299 56 Q C -0.045 175.955 176.000 0.000 0.000 1.067 56 Q CA 0.595 56.398 55.803 -0.001 0.000 0.943 56 Q CB 0.563 29.300 28.738 -0.001 0.000 1.233 56 Q HN 0.741 nan 8.270 nan 0.000 0.401 57 G N 2.618 111.418 108.800 0.000 0.000 2.442 57 G HA2 0.210 4.170 3.960 0.000 0.000 0.249 57 G HA3 0.210 4.170 3.960 0.000 0.000 0.249 57 G C 0.197 175.098 174.900 0.002 0.000 1.263 57 G CA -0.042 45.059 45.100 0.002 0.000 0.846 57 G HN 0.807 nan 8.290 nan 0.000 0.555 58 T N 1.244 115.800 114.554 0.003 0.000 2.852 58 T HA 0.062 4.412 4.350 0.000 0.000 0.256 58 T C 0.963 175.665 174.700 0.004 0.000 1.038 58 T CA 0.823 62.925 62.100 0.003 0.000 1.141 58 T CB 0.090 68.959 68.868 0.003 0.000 0.869 58 T HN 0.372 nan 8.240 nan 0.000 0.439 59 Q N 1.340 121.143 119.800 0.005 0.000 2.348 59 Q HA 0.307 4.647 4.340 0.000 0.000 0.271 59 Q C 0.107 176.113 176.000 0.010 0.000 1.067 59 Q CA -0.359 55.448 55.803 0.007 0.000 0.839 59 Q CB 1.847 30.589 28.738 0.007 0.000 1.354 59 Q HN 0.329 nan 8.270 nan 0.000 0.447 60 Q N 0.123 119.930 119.800 0.011 0.000 2.387 60 Q HA -0.049 4.291 4.340 0.000 0.000 0.211 60 Q C 0.227 176.238 176.000 0.018 0.000 0.952 60 Q CA 0.735 56.547 55.803 0.016 0.000 0.957 60 Q CB -0.113 28.635 28.738 0.017 0.000 1.002 60 Q HN 0.465 nan 8.270 nan 0.000 0.502 61 D N 0.079 120.488 120.400 0.015 0.000 2.358 61 D HA -0.018 4.622 4.640 0.000 0.000 0.224 61 D C -0.453 175.857 176.300 0.016 0.000 1.123 61 D CA -0.178 53.832 54.000 0.015 0.000 0.833 61 D CB 0.081 40.888 40.800 0.011 0.000 0.946 61 D HN 0.647 nan 8.370 nan 0.000 0.505 62 E N -1.098 119.113 120.200 0.018 0.000 2.336 62 E HA 0.622 4.972 4.350 0.000 0.000 0.267 62 E C -1.234 175.380 176.600 0.025 0.000 0.906 62 E CA -1.226 55.185 56.400 0.018 0.000 0.781 62 E CB 2.404 32.111 29.700 0.012 0.000 1.261 62 E HN -0.151 nan 8.360 nan 0.000 0.436 63 V N 2.251 122.180 119.914 0.025 0.000 2.577 63 V HA 0.342 4.462 4.120 0.000 0.000 0.303 63 V C -0.484 175.622 176.094 0.019 0.000 1.042 63 V CA -0.679 61.641 62.300 0.033 0.000 0.872 63 V CB 1.536 33.388 31.823 0.048 0.000 0.998 63 V HN 0.678 nan 8.190 nan 0.000 0.423 64 I N 5.142 125.721 120.570 0.015 0.000 2.365 64 I HA 0.376 4.546 4.170 0.000 0.000 0.291 64 I C -0.655 175.456 176.117 -0.009 0.000 1.004 64 I CA -0.433 60.866 61.300 -0.002 0.000 1.311 64 I CB 1.586 39.583 38.000 -0.006 0.000 1.401 64 I HN 0.426 nan 8.210 nan 0.000 0.491 65 I N 6.303 126.851 120.570 -0.037 0.000 2.306 65 I HA 0.306 4.476 4.170 0.000 0.000 0.288 65 I C 0.336 176.386 176.117 -0.112 0.000 1.036 65 I CA 0.191 61.450 61.300 -0.070 0.000 1.221 65 I CB 1.249 39.191 38.000 -0.097 0.000 1.385 65 I HN 0.555 nan 8.210 nan 0.000 0.472 66 A N 7.106 129.868 122.820 -0.097 0.000 2.260 66 A HA 0.773 5.093 4.320 0.000 0.000 0.314 66 A C -0.351 177.128 177.584 -0.174 0.000 1.257 66 A CA -0.496 51.473 52.037 -0.113 0.000 0.871 66 A CB 0.717 19.686 19.000 -0.051 0.000 1.166 66 A HN 0.594 nan 8.150 nan 0.000 0.522 67 V N 0.823 120.576 119.914 -0.268 0.000 2.815 67 V HA 0.937 5.057 4.120 0.000 0.000 0.314 67 V C 0.634 176.606 176.094 -0.204 0.000 1.064 67 V CA -0.264 61.829 62.300 -0.345 0.000 0.952 67 V CB 1.056 32.369 31.823 -0.850 0.000 1.020 67 V HN 1.275 nan 8.190 nan 0.000 0.439 68 G N 2.085 110.838 108.800 -0.078 0.000 2.690 68 G HA2 0.336 4.296 3.960 0.000 0.000 0.239 68 G HA3 0.336 4.296 3.960 0.000 0.000 0.239 68 G C -0.948 173.870 174.900 -0.137 0.000 1.233 68 G CA -0.290 44.775 45.100 -0.058 0.000 0.847 68 G HN 0.791 nan 8.290 nan 0.000 0.588 69 P HA -0.076 nan 4.420 nan 0.000 0.228 69 P C 1.011 178.214 177.300 -0.161 0.000 1.151 69 P CA 1.617 64.532 63.100 -0.309 0.000 0.770 69 P CB 0.359 31.957 31.700 -0.169 0.000 0.786 70 A N -1.622 121.170 122.820 -0.048 0.000 2.431 70 A HA 0.210 4.530 4.320 0.000 0.000 0.239 70 A C 0.482 178.092 177.584 0.043 0.000 1.230 70 A CA -0.494 51.499 52.037 -0.073 0.000 0.928 70 A CB -0.724 18.312 19.000 0.059 0.000 1.006 70 A HN 0.075 nan 8.150 nan 0.000 0.520 71 F N 1.719 121.617 119.950 -0.088 0.000 2.571 71 F HA 0.400 4.927 4.527 0.000 0.000 0.384 71 F C 1.420 177.247 175.800 0.046 0.000 1.058 71 F CA 1.060 59.007 58.000 -0.088 0.000 1.200 71 F CB 0.160 39.015 39.000 -0.241 0.000 1.077 71 F HN 0.407 nan 8.300 nan 0.000 0.558 72 G N 4.028 113.014 108.800 0.310 0.000 2.205 72 G HA2 -0.308 3.652 3.960 0.000 0.000 0.261 72 G HA3 -0.308 3.652 3.960 0.000 0.000 0.261 72 G C 0.188 175.174 174.900 0.145 0.000 0.980 72 G CA 0.569 45.897 45.100 0.380 0.000 0.632 72 G HN 0.622 nan 8.290 nan 0.000 0.533 73 L N -0.403 120.851 121.223 0.051 0.000 2.739 73 L HA 0.846 5.186 4.340 0.000 0.000 0.196 73 L C 2.858 179.680 176.870 -0.080 0.000 1.405 73 L CA 1.423 56.230 54.840 -0.054 0.000 2.722 73 L CB -1.344 40.622 42.059 -0.154 0.000 2.563 73 L HN 0.324 nan 8.230 nan 0.000 1.005 74 A N -0.876 121.839 122.820 -0.175 0.000 1.997 74 A HA -0.169 4.151 4.320 0.000 0.000 0.221 74 A C 0.855 178.428 177.584 -0.019 0.000 1.172 74 A CA 1.431 53.407 52.037 -0.102 0.000 0.645 74 A CB -0.654 18.278 19.000 -0.114 0.000 0.813 74 A HN 0.598 nan 8.150 nan 0.000 0.454 75 Q N -1.866 117.929 119.800 -0.007 0.000 2.365 75 Q HA 0.464 4.804 4.340 0.000 0.000 0.269 75 Q C 0.166 176.041 176.000 -0.208 0.000 1.061 75 Q CA 0.234 56.013 55.803 -0.041 0.000 0.816 75 Q CB 1.729 30.511 28.738 0.072 0.000 1.325 75 Q HN 0.396 nan 8.270 nan 0.000 0.446 76 T N -3.033 111.226 114.554 -0.491 0.000 3.043 76 T HA 0.311 4.661 4.350 0.000 0.000 0.272 76 T C 0.267 174.260 174.700 -1.178 0.000 0.990 76 T CA 0.018 61.680 62.100 -0.730 0.000 0.897 76 T CB 0.225 68.921 68.868 -0.287 0.000 1.111 76 T HN 0.408 nan 8.240 nan 0.000 0.529 77 V N 0.125 119.409 119.914 -1.051 0.000 3.078 77 V HA 0.745 4.865 4.120 0.000 0.000 0.311 77 V C -0.606 175.331 176.094 -0.261 0.000 1.138 77 V CA -1.454 60.500 62.300 -0.578 0.000 1.007 77 V CB 1.794 33.456 31.823 -0.267 0.000 1.045 77 V HN 0.404 nan 8.190 nan 0.000 0.432 78 N N 1.919 120.609 118.700 -0.017 0.000 2.322 78 N HA 0.175 4.915 4.740 0.000 0.000 0.270 78 N C 1.072 176.595 175.510 0.021 0.000 1.286 78 N CA 0.166 53.268 53.050 0.086 0.000 0.948 78 N CB 0.778 39.336 38.487 0.118 0.000 1.164 78 N HN 0.948 nan 8.380 nan 0.000 0.551 79 I N -0.618 119.961 120.570 0.015 0.000 2.423 79 I HA -0.213 3.957 4.170 0.000 0.000 0.254 79 I C 1.057 177.117 176.117 -0.095 0.000 1.151 79 I CA 1.267 62.545 61.300 -0.037 0.000 1.421 79 I CB 0.075 38.022 38.000 -0.089 0.000 1.079 79 I HN 0.474 nan 8.210 nan 0.000 0.431 80 V N -1.847 118.000 119.914 -0.112 0.000 3.099 80 V HA 0.583 4.703 4.120 0.000 0.000 0.356 80 V C 1.096 177.175 176.094 -0.025 0.000 1.364 80 V CA 0.212 62.455 62.300 -0.094 0.000 1.229 80 V CB -0.565 31.170 31.823 -0.148 0.000 1.227 80 V HN 0.506 nan 8.190 nan 0.000 0.493 81 G N 1.049 109.834 108.800 -0.024 0.000 2.225 81 G HA2 -0.260 3.700 3.960 0.000 0.000 0.254 81 G HA3 -0.260 3.700 3.960 0.000 0.000 0.254 81 G C 0.110 174.981 174.900 -0.047 0.000 0.988 81 G CA 0.193 45.273 45.100 -0.034 0.000 0.625 81 G HN 0.620 nan 8.290 nan 0.000 0.527 82 I N 4.117 124.674 120.570 -0.023 0.000 2.662 82 I HA 0.169 4.339 4.170 0.000 0.000 0.285 82 I C -1.244 174.831 176.117 -0.070 0.000 1.161 82 I CA -1.452 59.837 61.300 -0.018 0.000 1.415 82 I CB 0.567 38.598 38.000 0.052 0.000 1.385 82 I HN 0.019 nan 8.210 nan 0.000 0.552 83 P HA -0.011 nan 4.420 nan 0.000 0.268 83 P C 0.211 177.412 177.300 -0.164 0.000 1.204 83 P CA 0.295 63.279 63.100 -0.194 0.000 0.768 83 P CB 0.477 32.065 31.700 -0.187 0.000 0.842 84 H N 1.343 120.213 119.070 -0.335 0.000 2.353 84 H HA -0.210 4.346 4.556 0.000 0.000 0.298 84 H C 2.013 177.186 175.328 -0.259 0.000 1.103 84 H CA 1.390 57.195 56.048 -0.405 0.000 1.293 84 H CB 0.077 29.356 29.762 -0.805 0.000 1.372 84 H HN 0.344 nan 8.280 nan 0.000 0.501 85 K N 1.084 121.171 120.400 -0.521 0.000 2.063 85 K HA -0.115 4.205 4.320 0.000 0.000 0.208 85 K C 2.274 178.684 176.600 -0.316 0.000 1.048 85 K CA 1.758 57.527 56.287 -0.863 0.000 0.928 85 K CB -0.319 31.566 32.500 -1.025 0.000 0.713 85 K HN 0.057 nan 8.250 nan 0.000 0.442 86 S N 0.386 115.958 115.700 -0.215 0.000 2.382 86 S HA -0.040 4.430 4.470 0.000 0.000 0.228 86 S C 1.946 176.504 174.600 -0.069 0.000 1.027 86 S CA 1.364 59.498 58.200 -0.111 0.000 0.991 86 S CB -0.320 62.831 63.200 -0.082 0.000 0.823 86 S HN 0.284 nan 8.310 nan 0.000 0.469 87 I N 0.899 121.413 120.570 -0.093 0.000 2.163 87 I HA -0.166 4.004 4.170 0.000 0.000 0.240 87 I C 2.355 178.404 176.117 -0.113 0.000 1.081 87 I CA 0.849 62.030 61.300 -0.199 0.000 1.353 87 I CB -0.414 37.328 38.000 -0.431 0.000 1.054 87 I HN 0.235 nan 8.210 nan 0.000 0.407 88 L N 1.279 122.520 121.223 0.030 0.000 1.989 88 L HA -0.243 4.097 4.340 0.000 0.000 0.211 88 L C 2.710 179.605 176.870 0.041 0.000 1.071 88 L CA 1.862 56.745 54.840 0.071 0.000 0.749 88 L CB -0.854 41.367 42.059 0.269 0.000 0.890 88 L HN 0.148 nan 8.230 nan 0.000 0.431 89 R N -0.701 119.819 120.500 0.033 0.000 2.096 89 R HA -0.206 4.134 4.340 0.000 0.000 0.240 89 R C 2.044 178.355 176.300 0.019 0.000 1.139 89 R CA 1.864 57.977 56.100 0.022 0.000 0.952 89 R CB -0.253 30.042 30.300 -0.008 0.000 0.854 89 R HN 0.439 nan 8.270 nan 0.000 0.436 90 E N 0.028 120.238 120.200 0.016 0.000 2.150 90 E HA -0.096 4.254 4.350 0.000 0.000 0.193 90 E C 2.061 178.689 176.600 0.046 0.000 0.985 90 E CA 0.923 57.344 56.400 0.035 0.000 0.814 90 E CB -0.029 29.706 29.700 0.060 0.000 0.752 90 E HN 0.232 nan 8.360 nan 0.000 0.466 91 V N 1.643 121.582 119.914 0.042 0.000 2.379 91 V HA -0.207 3.913 4.120 0.000 0.000 0.245 91 V C 2.330 178.443 176.094 0.031 0.000 1.044 91 V CA 0.981 63.310 62.300 0.048 0.000 1.036 91 V CB -0.326 31.514 31.823 0.030 0.000 0.664 91 V HN 0.187 nan 8.190 nan 0.000 0.453 92 I N 0.969 121.553 120.570 0.023 0.000 2.163 92 I HA -0.238 3.932 4.170 0.000 0.000 0.243 92 I C 2.782 178.912 176.117 0.021 0.000 1.085 92 I CA 2.019 63.331 61.300 0.021 0.000 1.347 92 I CB -1.789 36.226 38.000 0.025 0.000 1.044 92 I HN 0.304 nan 8.210 nan 0.000 0.408 93 A N 1.165 123.998 122.820 0.021 0.000 1.892 93 A HA -0.176 4.144 4.320 0.000 0.000 0.218 93 A C 2.529 180.122 177.584 0.015 0.000 1.188 93 A CA 2.226 54.273 52.037 0.017 0.000 0.631 93 A CB -1.471 17.538 19.000 0.016 0.000 0.822 93 A HN 0.452 nan 8.150 nan 0.000 0.447 94 G N -0.352 108.459 108.800 0.019 0.000 2.432 94 G HA2 -0.136 3.824 3.960 0.000 0.000 0.219 94 G HA3 -0.136 3.824 3.960 0.000 0.000 0.219 94 G C 1.407 176.315 174.900 0.013 0.000 1.135 94 G CA 1.071 46.180 45.100 0.015 0.000 0.767 94 G HN 0.385 nan 8.290 nan 0.000 0.550 95 I N 1.148 121.729 120.570 0.019 0.000 2.110 95 I HA -0.106 4.064 4.170 0.000 0.000 0.236 95 I C 2.666 178.790 176.117 0.013 0.000 1.068 95 I CA 1.344 62.656 61.300 0.020 0.000 1.333 95 I CB -1.317 36.696 38.000 0.023 0.000 1.054 95 I HN 0.339 nan 8.210 nan 0.000 0.402 96 E N 0.550 120.757 120.200 0.012 0.000 2.153 96 E HA -0.270 4.080 4.350 0.000 0.000 0.194 96 E C 1.940 178.543 176.600 0.006 0.000 0.988 96 E CA 1.016 57.422 56.400 0.010 0.000 0.811 96 E CB -0.268 29.438 29.700 0.010 0.000 0.746 96 E HN 0.503 nan 8.360 nan 0.000 0.466 97 E N 1.022 121.225 120.200 0.005 0.000 2.396 97 E HA -0.244 4.106 4.350 0.000 0.000 0.200 97 E C 1.491 178.090 176.600 -0.002 0.000 1.023 97 E CA 0.868 57.269 56.400 0.001 0.000 0.857 97 E CB 0.151 29.851 29.700 0.001 0.000 0.775 97 E HN 0.065 nan 8.360 nan 0.000 0.525 98 E N -1.120 119.079 120.200 -0.002 0.000 2.481 98 E HA 0.118 4.468 4.350 0.000 0.000 0.198 98 E C 0.720 177.319 176.600 -0.002 0.000 1.027 98 E CA 0.705 57.102 56.400 -0.006 0.000 0.900 98 E CB 0.598 30.292 29.700 -0.010 0.000 0.993 98 E HN 0.347 nan 8.360 nan 0.000 0.482 99 G N 0.213 109.014 108.800 0.001 0.000 2.141 99 G HA2 -0.232 3.728 3.960 0.000 0.000 0.231 99 G HA3 -0.232 3.728 3.960 0.000 0.000 0.231 99 G C -0.078 174.826 174.900 0.006 0.000 0.984 99 G CA 0.273 45.374 45.100 0.003 0.000 0.660 99 G HN 0.157 nan 8.290 nan 0.000 0.525 100 I N 0.481 121.056 120.570 0.009 0.000 2.525 100 I HA 0.522 4.692 4.170 0.000 0.000 0.301 100 I C 0.533 176.658 176.117 0.013 0.000 0.992 100 I CA -1.358 59.949 61.300 0.012 0.000 1.162 100 I CB 1.776 39.786 38.000 0.018 0.000 1.332 100 I HN 0.155 nan 8.210 nan 0.000 0.458 101 K N 3.512 123.919 120.400 0.013 0.000 2.154 101 K HA 0.762 5.082 4.320 0.000 0.000 0.264 101 K C -0.917 175.690 176.600 0.012 0.000 1.008 101 K CA -0.463 55.830 56.287 0.011 0.000 0.937 101 K CB 0.849 33.355 32.500 0.009 0.000 1.002 101 K HN 0.751 nan 8.250 nan 0.000 0.469 102 A N 4.216 127.041 122.820 0.010 0.000 2.330 102 A HA 0.452 4.772 4.320 0.000 0.000 0.313 102 A C -0.976 176.608 177.584 -0.000 0.000 1.124 102 A CA -0.789 51.252 52.037 0.007 0.000 0.774 102 A CB 1.020 20.025 19.000 0.008 0.000 1.198 102 A HN 0.783 nan 8.150 nan 0.000 0.465 103 R N 2.355 122.852 120.500 -0.006 0.000 2.439 103 R HA 0.534 4.874 4.340 0.000 0.000 0.310 103 R C -1.512 174.770 176.300 -0.030 0.000 0.955 103 R CA -0.379 55.713 56.100 -0.014 0.000 0.853 103 R CB 1.835 32.129 30.300 -0.009 0.000 1.171 103 R HN 0.535 nan 8.270 nan 0.000 0.449 104 V N 6.469 126.357 119.914 -0.043 0.000 2.439 104 V HA 0.449 4.569 4.120 0.000 0.000 0.282 104 V C 0.418 176.465 176.094 -0.079 0.000 1.039 104 V CA -0.492 61.761 62.300 -0.079 0.000 0.913 104 V CB 1.287 33.051 31.823 -0.098 0.000 0.983 104 V HN 0.633 nan 8.190 nan 0.000 0.460 105 I N 2.048 122.562 120.570 -0.094 0.000 2.934 105 I HA 0.753 4.923 4.170 0.000 0.000 0.306 105 I C -0.583 175.469 176.117 -0.109 0.000 1.110 105 I CA -1.202 60.059 61.300 -0.065 0.000 1.019 105 I CB 2.315 40.300 38.000 -0.024 0.000 1.227 105 I HN 0.551 nan 8.210 nan 0.000 0.434 106 R N 3.138 123.596 120.500 -0.071 0.000 2.393 106 R HA 0.648 4.988 4.340 0.000 0.000 0.315 106 R C -1.563 174.606 176.300 -0.217 0.000 0.952 106 R CA -0.353 55.622 56.100 -0.208 0.000 0.842 106 R CB 1.431 31.579 30.300 -0.253 0.000 1.163 106 R HN 0.926 nan 8.270 nan 0.000 0.450 107 C N 4.448 123.572 119.300 -0.293 0.000 2.370 107 C HA 0.519 4.979 4.460 0.000 0.000 0.354 107 C C 0.519 175.295 174.990 -0.357 0.000 1.218 107 C CA -0.569 58.376 59.018 -0.122 0.000 2.154 107 C CB 0.304 28.027 27.740 -0.028 0.000 2.391 107 C HN 0.921 nan 8.230 nan 0.000 0.540 108 F N -0.531 119.434 119.950 0.024 0.000 2.784 108 F HA 0.200 4.727 4.527 0.000 0.000 0.316 108 F C 2.004 177.819 175.800 0.024 0.000 1.026 108 F CA -0.199 57.819 58.000 0.030 0.000 1.188 108 F CB -0.452 38.564 39.000 0.026 0.000 0.999 108 F HN 0.475 nan 8.300 nan 0.000 0.605 109 K N 0.416 120.946 120.400 0.216 0.000 2.160 109 K HA -0.070 4.250 4.320 0.000 0.000 0.206 109 K C 0.588 177.220 176.600 0.054 0.000 1.047 109 K CA 1.422 57.777 56.287 0.114 0.000 0.930 109 K CB -0.090 32.467 32.500 0.095 0.000 0.720 109 K HN 0.142 nan 8.250 nan 0.000 0.450 110 S N -1.414 114.320 115.700 0.057 0.000 2.542 110 S HA 0.131 4.601 4.470 0.000 0.000 0.276 110 S C 0.205 174.835 174.600 0.050 0.000 1.148 110 S CA -0.649 57.560 58.200 0.016 0.000 0.886 110 S CB 1.664 64.827 63.200 -0.061 0.000 1.109 110 S HN 0.158 nan 8.310 nan 0.000 0.458 111 S N 1.761 117.484 115.700 0.037 0.000 2.558 111 S HA 0.107 4.577 4.470 0.000 0.000 0.217 111 S C 0.425 175.127 174.600 0.170 0.000 0.975 111 S CA 0.002 58.221 58.200 0.032 0.000 0.912 111 S CB -0.280 62.846 63.200 -0.124 0.000 0.776 111 S HN 0.770 nan 8.310 nan 0.000 0.526 112 D N 1.790 122.326 120.400 0.227 0.000 2.450 112 D HA 0.015 4.655 4.640 0.000 0.000 0.247 112 D C 1.248 177.720 176.300 0.286 0.000 1.162 112 D CA 0.088 54.275 54.000 0.313 0.000 0.879 112 D CB 1.584 42.594 40.800 0.350 0.000 1.163 112 D HN 0.034 nan 8.370 nan 0.000 0.472 113 V N 5.037 125.091 119.914 0.234 0.000 2.392 113 V HA -0.287 3.833 4.120 0.000 0.000 0.249 113 V C 2.197 178.390 176.094 0.164 0.000 1.059 113 V CA 2.589 64.995 62.300 0.176 0.000 1.051 113 V CB -0.399 31.514 31.823 0.150 0.000 0.658 113 V HN 0.746 nan 8.190 nan 0.000 0.455 114 A N -0.589 122.331 122.820 0.166 0.000 1.858 114 A HA -0.168 4.152 4.320 0.000 0.000 0.216 114 A C 1.976 179.560 177.584 -0.000 0.000 1.190 114 A CA 2.169 54.250 52.037 0.074 0.000 0.617 114 A CB -0.878 18.088 19.000 -0.056 0.000 0.827 114 A HN 0.561 nan 8.150 nan 0.000 0.443 115 F N -0.285 119.711 119.950 0.077 0.000 2.234 115 F HA -0.098 4.429 4.527 0.000 0.000 0.299 115 F C 2.387 178.197 175.800 0.017 0.000 1.087 115 F CA 1.141 59.161 58.000 0.034 0.000 1.340 115 F CB -0.616 38.406 39.000 0.037 0.000 1.031 115 F HN 0.019 nan 8.300 nan 0.000 0.500 116 V N 0.002 120.037 119.914 0.201 0.000 2.343 116 V HA -0.319 3.801 4.120 0.000 0.000 0.247 116 V C 2.568 178.692 176.094 0.050 0.000 1.051 116 V CA 1.853 64.214 62.300 0.102 0.000 1.036 116 V CB -1.212 30.656 31.823 0.075 0.000 0.654 116 V HN 0.367 nan 8.190 nan 0.000 0.451 117 A N -0.504 122.353 122.820 0.062 0.000 1.898 117 A HA -0.138 4.182 4.320 0.000 0.000 0.216 117 A C 2.378 179.913 177.584 -0.081 0.000 1.181 117 A CA 1.925 53.990 52.037 0.048 0.000 0.620 117 A CB -0.596 18.517 19.000 0.188 0.000 0.819 117 A HN 0.331 nan 8.150 nan 0.000 0.442 118 V N -0.077 119.713 119.914 -0.206 0.000 2.295 118 V HA -0.263 3.857 4.120 0.000 0.000 0.246 118 V C 2.412 178.424 176.094 -0.136 0.000 1.049 118 V CA 2.221 64.318 62.300 -0.339 0.000 1.024 118 V CB -0.777 30.814 31.823 -0.386 0.000 0.648 118 V HN 0.651 nan 8.190 nan 0.000 0.447 119 E N -0.069 120.109 120.200 -0.037 0.000 2.171 119 E HA -0.220 4.130 4.350 0.000 0.000 0.197 119 E C 2.214 178.807 176.600 -0.012 0.000 0.997 119 E CA 1.327 57.731 56.400 0.006 0.000 0.810 119 E CB -0.340 29.392 29.700 0.052 0.000 0.738 119 E HN 0.664 nan 8.360 nan 0.000 0.467 120 G N 0.997 109.781 108.800 -0.026 0.000 2.396 120 G HA2 -0.267 3.693 3.960 0.000 0.000 0.214 120 G HA3 -0.267 3.693 3.960 0.000 0.000 0.214 120 G C 1.194 176.075 174.900 -0.031 0.000 1.166 120 G CA 0.700 45.786 45.100 -0.022 0.000 0.793 120 G HN 0.459 nan 8.290 nan 0.000 0.533 121 N N -0.129 118.536 118.700 -0.059 0.000 2.520 121 N HA -0.049 4.691 4.740 0.000 0.000 0.185 121 N C 2.000 177.480 175.510 -0.050 0.000 1.068 121 N CA 0.152 53.169 53.050 -0.055 0.000 0.911 121 N CB -0.202 38.230 38.487 -0.091 0.000 0.961 121 N HN 0.220 nan 8.380 nan 0.000 0.446 122 R N 0.027 120.496 120.500 -0.051 0.000 2.240 122 R HA 0.194 4.534 4.340 0.000 0.000 0.203 122 R C 1.461 177.750 176.300 -0.018 0.000 1.011 122 R CA 0.390 56.469 56.100 -0.035 0.000 1.007 122 R CB 0.165 30.445 30.300 -0.033 0.000 0.911 122 R HN 0.346 nan 8.270 nan 0.000 0.468 123 L N -0.354 120.861 121.223 -0.013 0.000 2.616 123 L HA 0.166 4.506 4.340 0.000 0.000 0.229 123 L C 0.823 177.690 176.870 -0.004 0.000 1.110 123 L CA -0.151 54.686 54.840 -0.006 0.000 0.884 123 L CB 0.499 42.557 42.059 -0.001 0.000 1.115 123 L HN -0.086 nan 8.230 nan 0.000 0.481 124 S N 0.513 116.210 115.700 -0.006 0.000 2.481 124 S HA 0.227 4.697 4.470 0.000 0.000 0.276 124 S C 1.437 176.039 174.600 0.004 0.000 1.247 124 S CA -0.042 58.158 58.200 0.001 0.000 1.053 124 S CB 1.421 64.624 63.200 0.005 0.000 0.925 124 S HN 0.356 nan 8.310 nan 0.000 0.491 125 G N 2.939 111.743 108.800 0.007 0.000 2.470 125 G HA2 -0.154 3.806 3.960 0.000 0.000 0.220 125 G HA3 -0.154 3.806 3.960 0.000 0.000 0.220 125 G C 1.407 176.314 174.900 0.012 0.000 1.121 125 G CA 0.897 46.001 45.100 0.008 0.000 0.766 125 G HN 0.895 nan 8.290 nan 0.000 0.553 126 S N -1.600 114.110 115.700 0.017 0.000 2.511 126 S HA 0.397 4.867 4.470 0.000 0.000 0.214 126 S C 1.874 176.489 174.600 0.024 0.000 0.997 126 S CA 0.950 59.165 58.200 0.025 0.000 0.908 126 S CB 0.313 63.536 63.200 0.037 0.000 0.803 126 S HN 1.438 nan 8.310 nan 0.000 0.504 127 G N 0.589 109.398 108.800 0.015 0.000 2.195 127 G HA2 -0.205 3.755 3.960 0.000 0.000 0.246 127 G HA3 -0.205 3.755 3.960 0.000 0.000 0.246 127 G C -0.178 174.729 174.900 0.013 0.000 0.984 127 G CA 0.201 45.305 45.100 0.007 0.000 0.633 127 G HN 0.494 nan 8.290 nan 0.000 0.525 128 I N 1.985 122.574 120.570 0.032 0.000 2.437 128 I HA 0.699 4.869 4.170 0.000 0.000 0.298 128 I C 0.641 176.789 176.117 0.051 0.000 0.984 128 I CA -0.417 60.913 61.300 0.050 0.000 1.214 128 I CB 1.933 39.989 38.000 0.093 0.000 1.365 128 I HN 0.509 nan 8.210 nan 0.000 0.469 129 S N 5.708 121.446 115.700 0.063 0.000 2.685 129 S HA 0.800 5.270 4.470 0.000 0.000 0.282 129 S C -0.867 173.783 174.600 0.083 0.000 1.159 129 S CA -0.837 57.396 58.200 0.056 0.000 0.833 129 S CB 1.577 64.795 63.200 0.029 0.000 1.151 129 S HN 0.316 nan 8.310 nan 0.000 0.485 130 I N 1.063 121.671 120.570 0.064 0.000 2.468 130 I HA 0.543 4.713 4.170 0.000 0.000 0.285 130 I C 0.332 176.479 176.117 0.050 0.000 1.039 130 I CA -0.642 60.707 61.300 0.082 0.000 1.074 130 I CB 1.881 39.930 38.000 0.080 0.000 1.228 130 I HN 0.927 nan 8.210 nan 0.000 0.436 131 G N 7.166 116.015 108.800 0.082 0.000 2.367 131 G HA2 0.826 4.786 3.960 0.000 0.000 0.314 131 G HA3 0.826 4.786 3.960 0.000 0.000 0.314 131 G C -0.758 174.186 174.900 0.074 0.000 1.130 131 G CA -0.375 44.761 45.100 0.061 0.000 0.864 131 G HN 0.515 nan 8.290 nan 0.000 0.486 132 I N 0.917 121.504 120.570 0.028 0.000 2.610 132 I HA 0.206 4.376 4.170 0.000 0.000 0.289 132 I C -0.404 175.768 176.117 0.092 0.000 1.163 132 I CA -0.655 60.687 61.300 0.070 0.000 1.044 132 I CB 2.367 40.370 38.000 0.005 0.000 1.251 132 I HN 0.402 nan 8.210 nan 0.000 0.424 133 Q N 2.767 122.658 119.800 0.151 0.000 2.221 133 Q HA 0.376 4.716 4.340 0.000 0.000 0.242 133 Q C 0.864 176.965 176.000 0.168 0.000 0.940 133 Q CA -0.586 55.313 55.803 0.159 0.000 0.896 133 Q CB 1.822 30.669 28.738 0.182 0.000 1.226 133 Q HN 0.652 nan 8.270 nan 0.000 0.463 134 S N 1.246 117.021 115.700 0.126 0.000 2.374 134 S HA -0.223 4.247 4.470 0.000 0.000 0.227 134 S C 1.456 176.134 174.600 0.130 0.000 1.037 134 S CA 1.922 60.125 58.200 0.006 0.000 1.024 134 S CB -0.187 63.087 63.200 0.123 0.000 0.861 134 S HN 0.604 nan 8.310 nan 0.000 0.456 135 K N 0.778 121.265 120.400 0.145 0.000 2.574 135 K HA 0.147 4.467 4.320 0.000 0.000 0.193 135 K C 1.371 178.051 176.600 0.133 0.000 1.035 135 K CA 0.965 57.334 56.287 0.136 0.000 0.982 135 K CB -0.246 32.333 32.500 0.131 0.000 0.795 135 K HN 0.416 nan 8.250 nan 0.000 0.491 136 G N 0.383 109.277 108.800 0.157 0.000 2.339 136 G HA2 -0.249 3.711 3.960 0.000 0.000 0.209 136 G HA3 -0.249 3.711 3.960 0.000 0.000 0.209 136 G C 0.237 175.295 174.900 0.263 0.000 1.015 136 G CA -0.006 45.227 45.100 0.222 0.000 0.635 136 G HN 0.343 nan 8.290 nan 0.000 0.499 137 T N 2.556 117.228 114.554 0.198 0.000 2.867 137 T HA 0.419 4.769 4.350 0.000 0.000 0.290 137 T C 0.262 175.101 174.700 0.232 0.000 1.025 137 T CA 1.476 63.692 62.100 0.194 0.000 1.146 137 T CB 0.874 69.833 68.868 0.153 0.000 1.024 137 T HN 0.466 nan 8.240 nan 0.000 0.519 138 T N 2.516 117.239 114.554 0.281 0.000 2.906 138 T HA 0.673 5.023 4.350 0.000 0.000 0.295 138 T C -0.996 173.898 174.700 0.324 0.000 1.061 138 T CA -0.604 61.690 62.100 0.323 0.000 1.000 138 T CB 2.086 71.201 68.868 0.411 0.000 1.103 138 T HN 0.512 nan 8.240 nan 0.000 0.486 139 V N 2.784 122.840 119.914 0.237 0.000 2.932 139 V HA 0.596 4.716 4.120 0.000 0.000 0.307 139 V C -1.616 174.546 176.094 0.114 0.000 1.147 139 V CA -0.878 61.487 62.300 0.109 0.000 0.951 139 V CB 1.912 33.737 31.823 0.004 0.000 1.031 139 V HN 0.877 nan 8.190 nan 0.000 0.426 140 I N 6.683 127.281 120.570 0.047 0.000 2.306 140 I HA 0.442 4.612 4.170 0.000 0.000 0.288 140 I C -0.259 175.824 176.117 -0.057 0.000 1.036 140 I CA -0.408 60.930 61.300 0.063 0.000 1.221 140 I CB 0.623 38.698 38.000 0.126 0.000 1.385 140 I HN 0.637 nan 8.210 nan 0.000 0.472 141 H N 5.827 124.869 119.070 -0.046 0.000 2.544 141 H HA 0.451 5.007 4.556 0.000 0.000 0.342 141 H C -0.940 174.330 175.328 -0.098 0.000 1.185 141 H CA -0.367 55.630 56.048 -0.086 0.000 1.264 141 H CB 2.068 31.787 29.762 -0.071 0.000 1.607 141 H HN 0.514 nan 8.280 nan 0.000 0.550 142 Q N 2.310 122.239 119.800 0.216 0.000 2.275 142 Q HA 0.163 4.503 4.340 0.000 0.000 0.266 142 Q C -1.079 174.947 176.000 0.042 0.000 1.002 142 Q CA -0.714 55.120 55.803 0.052 0.000 0.761 142 Q CB 1.561 30.271 28.738 -0.046 0.000 1.255 142 Q HN 0.648 nan 8.270 nan 0.000 0.446 143 Q N 2.144 121.934 119.800 -0.016 0.000 2.304 143 Q HA 0.088 4.428 4.340 0.000 0.000 0.315 143 Q C 0.641 176.623 176.000 -0.031 0.000 1.075 143 Q CA 2.140 57.914 55.803 -0.049 0.000 0.988 143 Q CB 0.088 28.803 28.738 -0.037 0.000 1.146 143 Q HN 1.020 nan 8.270 nan 0.000 0.383 144 G N 2.504 111.280 108.800 -0.041 0.000 2.213 144 G HA2 -0.233 3.727 3.960 0.000 0.000 0.226 144 G HA3 -0.233 3.727 3.960 0.000 0.000 0.226 144 G C -0.561 174.330 174.900 -0.014 0.000 0.992 144 G CA -0.048 45.037 45.100 -0.025 0.000 0.632 144 G HN 0.514 nan 8.290 nan 0.000 0.511 145 L N 1.973 123.200 121.223 0.006 0.000 2.379 145 L HA 0.671 5.011 4.340 0.000 0.000 0.269 145 L C -1.727 175.171 176.870 0.047 0.000 1.084 145 L CA -2.183 52.679 54.840 0.036 0.000 0.802 145 L CB 0.655 42.765 42.059 0.085 0.000 1.175 145 L HN -0.099 nan 8.230 nan 0.000 0.448 146 P HA 0.071 nan 4.420 nan 0.000 0.267 146 P C -2.049 175.264 177.300 0.021 0.000 1.200 146 P CA -0.695 62.404 63.100 -0.002 0.000 0.772 146 P CB 0.074 31.765 31.700 -0.016 0.000 0.855 147 P HA -0.153 nan 4.420 nan 0.000 0.216 147 P C 0.754 177.994 177.300 -0.100 0.000 1.157 147 P CA 1.549 64.512 63.100 -0.228 0.000 0.880 147 P CB -0.131 31.225 31.700 -0.574 0.000 0.791 148 L N -1.899 119.246 121.223 -0.129 0.000 2.672 148 L HA 0.155 4.495 4.340 0.000 0.000 0.236 148 L C 1.059 177.863 176.870 -0.110 0.000 1.186 148 L CA -0.054 54.726 54.840 -0.099 0.000 0.977 148 L CB -0.466 41.564 42.059 -0.047 0.000 1.203 148 L HN 0.000 nan 8.230 nan 0.000 0.448 149 S N 0.382 116.002 115.700 -0.133 0.000 2.759 149 S HA 0.699 5.169 4.470 0.000 0.000 0.310 149 S C -0.668 173.688 174.600 -0.407 0.000 1.123 149 S CA -0.614 57.476 58.200 -0.182 0.000 0.959 149 S CB 1.602 64.740 63.200 -0.104 0.000 1.172 149 S HN 0.547 nan 8.310 nan 0.000 0.539 150 N N -0.030 118.451 118.700 -0.364 0.000 3.413 150 N HA 0.131 4.871 4.740 0.000 0.000 0.273 150 N C -0.440 174.885 175.510 -0.308 0.000 1.458 150 N CA -0.638 52.126 53.050 -0.478 0.000 0.860 150 N CB 0.209 38.390 38.487 -0.511 0.000 1.556 150 N HN 0.467 nan 8.380 nan 0.000 0.475 151 L N -0.555 120.476 121.223 -0.319 0.000 2.286 151 L HA 0.318 4.658 4.340 0.000 0.000 0.203 151 L C 0.100 176.832 176.870 -0.230 0.000 1.068 151 L CA 0.892 55.533 54.840 -0.331 0.000 0.811 151 L CB -0.020 41.673 42.059 -0.609 0.000 0.989 151 L HN 0.538 nan 8.230 nan 0.000 0.467 152 E N -0.095 119.967 120.200 -0.230 0.000 2.352 152 E HA 0.494 4.844 4.350 0.000 0.000 0.280 152 E C -1.724 174.583 176.600 -0.487 0.000 0.930 152 E CA -0.613 55.610 56.400 -0.295 0.000 0.765 152 E CB 3.201 32.823 29.700 -0.130 0.000 1.219 152 E HN -0.177 nan 8.360 nan 0.000 0.434 153 L N 1.602 122.395 121.223 -0.717 0.000 2.388 153 L HA 0.614 4.954 4.340 0.000 0.000 0.264 153 L C -1.904 174.367 176.870 -0.998 0.000 0.998 153 L CA -0.470 53.974 54.840 -0.661 0.000 0.817 153 L CB 1.374 43.236 42.059 -0.329 0.000 1.338 153 L HN 0.499 nan 8.230 nan 0.000 0.414 154 F N 5.068 125.013 119.950 -0.008 0.000 2.564 154 F HA 0.447 4.974 4.527 -0.000 0.000 0.361 154 F C -1.719 174.081 175.800 -0.001 0.000 1.161 154 F CA -1.361 56.632 58.000 -0.013 0.000 1.198 154 F CB 0.886 39.871 39.000 -0.024 0.000 1.424 154 F HN 0.407 nan 8.300 nan 0.000 0.517 155 P HA -0.090 nan 4.420 nan 0.000 0.242 155 P C -0.312 177.025 177.300 0.061 0.000 1.197 155 P CA 0.819 63.947 63.100 0.046 0.000 0.765 155 P CB 0.440 32.142 31.700 0.004 0.000 0.936 156 Q N -0.540 119.307 119.800 0.078 0.000 2.798 156 Q HA 0.467 4.807 4.340 0.000 0.000 0.250 156 Q C 0.985 177.007 176.000 0.038 0.000 1.006 156 Q CA -0.440 55.396 55.803 0.056 0.000 0.759 156 Q CB 1.292 30.061 28.738 0.051 0.000 1.201 156 Q HN -0.059 nan 8.270 nan 0.000 0.486 157 A N 2.586 125.430 122.820 0.040 0.000 1.927 157 A HA -0.148 4.172 4.320 0.000 0.000 0.220 157 A C -0.645 176.907 177.584 -0.052 0.000 1.185 157 A CA 1.568 53.623 52.037 0.030 0.000 0.639 157 A CB -1.043 17.993 19.000 0.060 0.000 0.820 157 A HN 0.471 nan 8.150 nan 0.000 0.451 158 P HA -0.117 nan 4.420 nan 0.000 0.219 158 P C 1.007 178.227 177.300 -0.132 0.000 1.146 158 P CA 0.858 63.792 63.100 -0.276 0.000 0.808 158 P CB -0.095 31.317 31.700 -0.479 0.000 0.779 159 L N -2.365 118.816 121.223 -0.070 0.000 2.558 159 L HA 0.091 4.431 4.340 0.000 0.000 0.225 159 L C 0.824 177.632 176.870 -0.102 0.000 1.128 159 L CA -0.125 54.684 54.840 -0.052 0.000 0.868 159 L CB -0.478 41.571 42.059 -0.016 0.000 1.006 159 L HN -0.046 nan 8.230 nan 0.000 0.454 160 L N 1.128 122.258 121.223 -0.155 0.000 2.360 160 L HA 0.198 4.538 4.340 0.000 0.000 0.276 160 L C 0.736 177.460 176.870 -0.244 0.000 1.121 160 L CA -0.096 54.544 54.840 -0.332 0.000 0.845 160 L CB 0.835 42.543 42.059 -0.585 0.000 1.143 160 L HN 0.152 nan 8.230 nan 0.000 0.452 161 T N -0.671 113.734 114.554 -0.248 0.000 2.938 161 T HA 0.412 4.762 4.350 0.000 0.000 0.285 161 T C 1.135 175.810 174.700 -0.041 0.000 1.028 161 T CA -0.939 61.106 62.100 -0.092 0.000 1.005 161 T CB 1.341 70.168 68.868 -0.069 0.000 1.157 161 T HN 0.437 nan 8.240 nan 0.000 0.550 162 L N 0.237 121.506 121.223 0.076 0.000 2.191 162 L HA -0.066 4.274 4.340 0.000 0.000 0.212 162 L C 2.741 179.651 176.870 0.067 0.000 1.103 162 L CA 1.449 56.377 54.840 0.148 0.000 0.769 162 L CB -0.536 41.576 42.059 0.089 0.000 0.908 162 L HN 0.813 nan 8.230 nan 0.000 0.438 163 E N -0.781 119.415 120.200 -0.006 0.000 2.107 163 E HA -0.148 4.202 4.350 0.000 0.000 0.191 163 E C 2.022 178.575 176.600 -0.078 0.000 0.982 163 E CA 1.560 57.942 56.400 -0.031 0.000 0.809 163 E CB -0.111 29.566 29.700 -0.038 0.000 0.756 163 E HN 0.404 nan 8.360 nan 0.000 0.459 164 T N 0.514 114.970 114.554 -0.165 0.000 2.746 164 T HA -0.153 4.197 4.350 0.000 0.000 0.267 164 T C 1.398 175.903 174.700 -0.326 0.000 1.039 164 T CA 1.098 63.012 62.100 -0.310 0.000 1.142 164 T CB -0.370 68.208 68.868 -0.483 0.000 0.866 164 T HN 0.179 nan 8.240 nan 0.000 0.444 165 Y N 1.177 121.389 120.300 -0.148 0.000 2.403 165 Y HA 0.029 4.579 4.550 -0.000 0.000 0.291 165 Y C 2.563 178.414 175.900 -0.081 0.000 1.143 165 Y CA 0.459 58.488 58.100 -0.119 0.000 1.257 165 Y CB -0.335 38.090 38.460 -0.058 0.000 0.984 165 Y HN 0.062 nan 8.280 nan 0.000 0.550 166 R N -0.326 120.214 120.500 0.066 0.000 2.093 166 R HA -0.099 4.241 4.340 0.000 0.000 0.224 166 R C 2.111 178.410 176.300 -0.000 0.000 1.101 166 R CA 0.805 56.925 56.100 0.034 0.000 0.979 166 R CB 0.030 30.342 30.300 0.019 0.000 0.877 166 R HN 0.128 nan 8.270 nan 0.000 0.441 167 Q N 0.617 120.392 119.800 -0.042 0.000 2.084 167 Q HA -0.144 4.196 4.340 0.000 0.000 0.202 167 Q C 2.087 178.067 176.000 -0.034 0.000 0.978 167 Q CA 1.262 57.033 55.803 -0.053 0.000 0.844 167 Q CB -0.118 28.563 28.738 -0.094 0.000 0.898 167 Q HN 0.374 nan 8.270 nan 0.000 0.426 168 I N -0.003 120.524 120.570 -0.071 0.000 2.099 168 I HA -0.205 3.965 4.170 0.000 0.000 0.239 168 I C 2.358 178.520 176.117 0.075 0.000 1.066 168 I CA 1.766 63.067 61.300 0.001 0.000 1.324 168 I CB -1.920 36.069 38.000 -0.018 0.000 1.037 168 I HN 0.192 nan 8.210 nan 0.000 0.401 169 G N 1.883 110.719 108.800 0.061 0.000 2.442 169 G HA2 -0.302 3.658 3.960 0.000 0.000 0.219 169 G HA3 -0.302 3.658 3.960 0.000 0.000 0.219 169 G C 1.701 176.625 174.900 0.039 0.000 1.141 169 G CA 1.281 46.416 45.100 0.058 0.000 0.763 169 G HN 0.609 nan 8.290 nan 0.000 0.554 170 K N 0.056 120.466 120.400 0.017 0.000 2.103 170 K HA 0.088 4.408 4.320 0.000 0.000 0.204 170 K C 2.051 178.630 176.600 -0.035 0.000 1.052 170 K CA 1.325 57.608 56.287 -0.007 0.000 0.945 170 K CB -0.301 32.188 32.500 -0.018 0.000 0.722 170 K HN 0.132 nan 8.250 nan 0.000 0.443 171 N N 1.207 119.887 118.700 -0.034 0.000 2.244 171 N HA -0.042 4.698 4.740 0.000 0.000 0.183 171 N C 1.718 177.165 175.510 -0.105 0.000 1.016 171 N CA 1.347 54.313 53.050 -0.141 0.000 0.866 171 N CB -0.212 38.237 38.487 -0.064 0.000 0.980 171 N HN 0.422 nan 8.380 nan 0.000 0.430 172 A N 0.726 123.611 122.820 0.108 0.000 1.858 172 A HA 0.013 4.333 4.320 0.000 0.000 0.216 172 A C 2.273 179.936 177.584 0.132 0.000 1.190 172 A CA 1.845 54.014 52.037 0.220 0.000 0.617 172 A CB -1.120 17.981 19.000 0.169 0.000 0.827 172 A HN 0.293 nan 8.150 nan 0.000 0.443 173 A N -0.564 122.289 122.820 0.056 0.000 1.978 173 A HA -0.163 4.157 4.320 0.000 0.000 0.220 173 A C 2.173 179.761 177.584 0.006 0.000 1.170 173 A CA 2.081 54.138 52.037 0.032 0.000 0.636 173 A CB -0.419 18.590 19.000 0.015 0.000 0.810 173 A HN 0.489 nan 8.150 nan 0.000 0.448 174 R N -1.655 118.809 120.500 -0.060 0.000 2.092 174 R HA -0.093 4.247 4.340 0.000 0.000 0.231 174 R C 1.655 177.895 176.300 -0.100 0.000 1.119 174 R CA 1.526 57.550 56.100 -0.128 0.000 0.970 174 R CB -0.589 29.560 30.300 -0.252 0.000 0.864 174 R HN 0.558 nan 8.270 nan 0.000 0.440 175 Y N -0.376 119.937 120.300 0.022 0.000 2.314 175 Y HA 0.113 4.663 4.550 -0.000 0.000 0.293 175 Y C 2.190 178.100 175.900 0.017 0.000 1.129 175 Y CA 0.815 58.927 58.100 0.020 0.000 1.201 175 Y CB -0.580 37.895 38.460 0.025 0.000 0.999 175 Y HN 0.186 nan 8.280 nan 0.000 0.541 176 A N 0.094 123.012 122.820 0.163 0.000 1.969 176 A HA -0.157 4.163 4.320 0.000 0.000 0.218 176 A C 1.893 179.517 177.584 0.067 0.000 1.169 176 A CA 1.312 53.408 52.037 0.098 0.000 0.635 176 A CB -0.450 18.592 19.000 0.071 0.000 0.810 176 A HN 0.358 nan 8.150 nan 0.000 0.445 177 K N -0.460 119.972 120.400 0.052 0.000 2.476 177 K HA 0.092 4.412 4.320 0.000 0.000 0.196 177 K C -0.230 176.394 176.600 0.040 0.000 1.025 177 K CA -0.249 56.057 56.287 0.032 0.000 1.138 177 K CB 0.211 32.718 32.500 0.011 0.000 0.860 177 K HN 0.223 nan 8.250 nan 0.000 0.515 178 R N 0.838 121.380 120.500 0.070 0.000 3.405 178 R HA -0.202 4.138 4.340 0.000 0.000 0.258 178 R C -0.740 175.600 176.300 0.066 0.000 1.030 178 R CA 0.862 57.010 56.100 0.079 0.000 0.691 178 R CB -2.499 27.832 30.300 0.053 0.000 1.093 178 R HN 0.525 nan 8.270 nan 0.000 0.448 179 E N -0.550 119.682 120.200 0.054 0.000 2.284 179 E HA 0.413 4.763 4.350 0.000 0.000 0.255 179 E C -0.139 176.482 176.600 0.034 0.000 1.052 179 E CA -0.697 55.712 56.400 0.015 0.000 0.904 179 E CB 0.948 30.626 29.700 -0.037 0.000 1.217 179 E HN 0.047 nan 8.360 nan 0.000 0.438 180 S N 2.440 118.144 115.700 0.007 0.000 2.078 180 S HA 0.228 4.698 4.470 0.000 0.000 0.168 180 S C -2.255 172.327 174.600 -0.029 0.000 1.542 180 S CA -1.008 57.214 58.200 0.037 0.000 1.223 180 S CB 0.154 63.383 63.200 0.048 0.000 1.152 180 S HN 0.342 nan 8.310 nan 0.000 0.452 181 P HA 0.058 nan 4.420 nan 0.000 0.269 181 P C -0.308 176.948 177.300 -0.073 0.000 1.209 181 P CA -0.272 62.727 63.100 -0.169 0.000 0.776 181 P CB 0.536 32.023 31.700 -0.355 0.000 0.876 182 Q N 3.756 123.531 119.800 -0.041 0.000 2.274 182 Q HA 0.146 4.486 4.340 0.000 0.000 0.280 182 Q C -2.176 173.834 176.000 0.017 0.000 1.047 182 Q CA -1.028 54.774 55.803 -0.003 0.000 0.907 182 Q CB -0.422 28.313 28.738 -0.005 0.000 1.171 182 Q HN 0.304 nan 8.270 nan 0.000 0.381 183 P HA -0.031 nan 4.420 nan 0.000 0.268 183 P C -1.030 176.329 177.300 0.098 0.000 1.205 183 P CA -0.286 62.871 63.100 0.095 0.000 0.771 183 P CB 0.606 32.355 31.700 0.082 0.000 0.858 184 V N 5.783 125.796 119.914 0.165 0.000 2.557 184 V HA -0.023 4.097 4.120 0.000 0.000 0.301 184 V C -1.716 174.473 176.094 0.159 0.000 1.026 184 V CA -0.742 61.656 62.300 0.164 0.000 1.137 184 V CB -0.834 31.142 31.823 0.254 0.000 0.917 184 V HN 0.630 nan 8.190 nan 0.000 0.484 185 P HA -0.038 nan 4.420 nan 0.000 0.259 185 P C 0.100 177.455 177.300 0.091 0.000 1.155 185 P CA 0.475 63.614 63.100 0.065 0.000 0.759 185 P CB 0.007 31.726 31.700 0.032 0.000 0.753 186 T N 4.904 119.499 114.554 0.069 0.000 2.793 186 T HA 0.116 4.466 4.350 0.000 0.000 0.289 186 T C 0.425 175.159 174.700 0.056 0.000 0.956 186 T CA 0.151 62.290 62.100 0.064 0.000 1.177 186 T CB -0.346 68.539 68.868 0.029 0.000 0.897 186 T HN 0.189 nan 8.240 nan 0.000 0.533 187 L N 4.348 125.616 121.223 0.076 0.000 2.282 187 L HA 0.547 4.887 4.340 0.000 0.000 0.288 187 L C 0.252 177.149 176.870 0.045 0.000 1.033 187 L CA -0.739 54.131 54.840 0.050 0.000 0.807 187 L CB 1.131 43.216 42.059 0.043 0.000 1.209 187 L HN 0.564 nan 8.230 nan 0.000 0.423 188 N N 1.633 120.353 118.700 0.032 0.000 2.397 188 N HA 0.275 5.015 4.740 0.000 0.000 0.291 188 N C -1.860 173.668 175.510 0.030 0.000 1.065 188 N CA -0.474 52.594 53.050 0.030 0.000 0.884 188 N CB 1.935 40.435 38.487 0.022 0.000 1.551 188 N HN 0.416 nan 8.380 nan 0.000 0.487 189 D N 2.060 122.482 120.400 0.037 0.000 2.473 189 D HA 0.093 4.733 4.640 0.000 0.000 0.253 189 D C 0.780 177.106 176.300 0.042 0.000 1.233 189 D CA -0.269 53.756 54.000 0.042 0.000 0.908 189 D CB 1.273 42.108 40.800 0.057 0.000 1.170 189 D HN 0.638 nan 8.370 nan 0.000 0.558 190 Q N 3.215 123.033 119.800 0.031 0.000 2.368 190 Q HA -0.138 4.202 4.340 0.000 0.000 0.210 190 Q C 0.504 176.521 176.000 0.029 0.000 0.982 190 Q CA 0.865 56.684 55.803 0.026 0.000 0.884 190 Q CB 0.041 28.789 28.738 0.018 0.000 0.933 190 Q HN 0.457 nan 8.270 nan 0.000 0.460 191 M N -0.307 119.314 119.600 0.035 0.000 2.371 191 M HA 0.258 4.738 4.480 0.000 0.000 0.246 191 M C 1.789 178.122 176.300 0.056 0.000 1.103 191 M CA 0.400 55.718 55.300 0.030 0.000 1.010 191 M CB -0.223 32.388 32.600 0.019 0.000 1.457 191 M HN 0.280 nan 8.290 nan 0.000 0.486 192 A N 1.236 124.111 122.820 0.091 0.000 1.865 192 A HA -0.221 4.099 4.320 0.000 0.000 0.217 192 A C 2.328 180.013 177.584 0.170 0.000 1.191 192 A CA 2.196 54.335 52.037 0.169 0.000 0.623 192 A CB -0.661 18.419 19.000 0.134 0.000 0.826 192 A HN 0.503 nan 8.150 nan 0.000 0.444 193 R N -0.120 120.440 120.500 0.100 0.000 2.070 193 R HA -0.105 4.235 4.340 0.000 0.000 0.233 193 R C -0.800 175.527 176.300 0.045 0.000 1.137 193 R CA 1.834 57.982 56.100 0.080 0.000 0.945 193 R CB -1.407 28.923 30.300 0.050 0.000 0.845 193 R HN 0.346 nan 8.270 nan 0.000 0.430 194 P HA -0.195 nan 4.420 nan 0.000 0.217 194 P C 0.449 177.711 177.300 -0.063 0.000 1.151 194 P CA 1.904 64.995 63.100 -0.016 0.000 0.849 194 P CB 0.008 31.698 31.700 -0.016 0.000 0.787 195 K N -2.938 117.395 120.400 -0.112 0.000 2.211 195 K HA 0.022 4.342 4.320 0.000 0.000 0.201 195 K C 1.268 177.593 176.600 -0.459 0.000 1.052 195 K CA 1.053 57.140 56.287 -0.334 0.000 0.973 195 K CB 0.015 32.197 32.500 -0.529 0.000 0.766 195 K HN 0.231 nan 8.250 nan 0.000 0.466 196 Y N 0.083 120.396 120.300 0.021 0.000 2.426 196 Y HA 0.130 4.680 4.550 0.000 0.000 0.249 196 Y C 2.090 178.008 175.900 0.029 0.000 1.103 196 Y CA -0.405 57.711 58.100 0.027 0.000 1.256 196 Y CB 0.263 38.742 38.460 0.033 0.000 1.208 196 Y HN 0.005 nan 8.280 nan 0.000 0.519 197 Q N 1.181 121.069 119.800 0.146 0.000 2.077 197 Q HA -0.232 4.108 4.340 0.000 0.000 0.206 197 Q C 2.353 178.403 176.000 0.084 0.000 0.989 197 Q CA 2.234 58.096 55.803 0.100 0.000 0.853 197 Q CB -0.118 28.656 28.738 0.061 0.000 0.907 197 Q HN 0.461 nan 8.270 nan 0.000 0.418 198 A N 0.989 123.847 122.820 0.064 0.000 1.908 198 A HA -0.256 4.064 4.320 0.000 0.000 0.218 198 A C 2.042 179.671 177.584 0.076 0.000 1.181 198 A CA 1.850 53.919 52.037 0.054 0.000 0.627 198 A CB -0.659 18.359 19.000 0.031 0.000 0.818 198 A HN 0.435 nan 8.150 nan 0.000 0.445 199 K N -0.441 120.022 120.400 0.105 0.000 2.026 199 K HA -0.140 4.180 4.320 0.000 0.000 0.208 199 K C 2.394 179.073 176.600 0.132 0.000 1.048 199 K CA 1.548 57.914 56.287 0.131 0.000 0.929 199 K CB -0.273 32.353 32.500 0.209 0.000 0.713 199 K HN 0.425 nan 8.250 nan 0.000 0.439 200 S N 0.130 115.917 115.700 0.144 0.000 2.359 200 S HA -0.215 4.255 4.470 0.000 0.000 0.223 200 S C 2.011 176.686 174.600 0.125 0.000 1.039 200 S CA 1.595 59.870 58.200 0.126 0.000 1.042 200 S CB -0.457 62.808 63.200 0.109 0.000 0.915 200 S HN 0.480 nan 8.310 nan 0.000 0.439 201 A N 1.960 124.838 122.820 0.098 0.000 1.908 201 A HA -0.034 4.286 4.320 0.000 0.000 0.218 201 A C 2.181 179.838 177.584 0.122 0.000 1.181 201 A CA 1.673 53.766 52.037 0.093 0.000 0.627 201 A CB -0.777 18.259 19.000 0.059 0.000 0.818 201 A HN 0.605 nan 8.150 nan 0.000 0.445 202 I N -0.180 120.450 120.570 0.100 0.000 2.179 202 I HA -0.242 3.928 4.170 0.000 0.000 0.242 202 I C 2.534 178.710 176.117 0.098 0.000 1.088 202 I CA 1.330 62.682 61.300 0.087 0.000 1.357 202 I CB -1.375 36.668 38.000 0.071 0.000 1.051 202 I HN 0.306 nan 8.210 nan 0.000 0.409 203 L N -0.212 121.078 121.223 0.113 0.000 2.042 203 L HA -0.266 4.074 4.340 0.000 0.000 0.210 203 L C 2.818 179.763 176.870 0.125 0.000 1.076 203 L CA 1.516 56.424 54.840 0.112 0.000 0.749 203 L CB -0.971 41.158 42.059 0.117 0.000 0.893 203 L HN 0.374 nan 8.230 nan 0.000 0.432 204 H N 0.548 119.658 119.070 0.068 0.000 2.389 204 H HA -0.128 4.428 4.556 -0.000 0.000 0.299 204 H C 2.329 177.687 175.328 0.051 0.000 1.081 204 H CA 1.638 57.726 56.048 0.066 0.000 1.345 204 H CB 0.154 29.953 29.762 0.062 0.000 1.393 204 H HN 0.297 nan 8.280 nan 0.000 0.520 205 I N 0.733 121.387 120.570 0.140 0.000 2.264 205 I HA -0.279 3.891 4.170 0.000 0.000 0.248 205 I C 2.509 178.614 176.117 -0.020 0.000 1.111 205 I CA 1.304 62.644 61.300 0.067 0.000 1.382 205 I CB -0.121 37.921 38.000 0.071 0.000 1.060 205 I HN 0.223 nan 8.210 nan 0.000 0.418 206 K N 0.302 120.703 120.400 0.001 0.000 2.062 206 K HA -0.212 4.108 4.320 0.000 0.000 0.205 206 K C 2.032 178.629 176.600 -0.005 0.000 1.051 206 K CA 1.304 57.587 56.287 -0.006 0.000 0.941 206 K CB -0.127 32.404 32.500 0.052 0.000 0.719 206 K HN 0.294 nan 8.250 nan 0.000 0.440 207 E N 0.583 120.791 120.200 0.013 0.000 2.106 207 E HA -0.132 4.218 4.350 0.000 0.000 0.192 207 E C 1.380 177.965 176.600 -0.025 0.000 0.984 207 E CA 1.306 57.752 56.400 0.075 0.000 0.806 207 E CB 0.124 29.829 29.700 0.008 0.000 0.750 207 E HN 0.095 nan 8.360 nan 0.000 0.458 208 T N 1.204 115.643 114.554 -0.192 0.000 2.946 208 T HA -0.087 4.263 4.350 0.000 0.000 0.271 208 T C 1.377 175.993 174.700 -0.140 0.000 1.104 208 T CA 0.777 62.770 62.100 -0.178 0.000 1.114 208 T CB -0.030 68.722 68.868 -0.194 0.000 0.867 208 T HN 0.081 nan 8.240 nan 0.000 0.513 209 K N 0.706 120.964 120.400 -0.237 0.000 2.362 209 K HA 0.005 4.325 4.320 0.000 0.000 0.200 209 K C 0.564 176.881 176.600 -0.471 0.000 1.046 209 K CA 0.827 56.886 56.287 -0.379 0.000 0.952 209 K CB -0.205 31.975 32.500 -0.533 0.000 0.753 209 K HN 0.520 nan 8.250 nan 0.000 0.466 210 Y N 0.090 120.389 120.300 -0.002 0.000 2.625 210 Y HA 0.135 4.685 4.550 -0.000 0.000 0.285 210 Y C 0.367 176.302 175.900 0.058 0.000 1.168 210 Y CA -0.723 57.395 58.100 0.032 0.000 1.250 210 Y CB 0.229 38.699 38.460 0.017 0.000 1.130 210 Y HN -0.355 nan 8.280 nan 0.000 0.526 211 V N 1.266 121.241 119.914 0.102 0.000 2.498 211 V HA 0.284 4.404 4.120 0.000 0.000 0.279 211 V C -0.014 176.153 176.094 0.121 0.000 1.048 211 V CA -0.748 61.616 62.300 0.106 0.000 0.967 211 V CB 1.509 33.352 31.823 0.034 0.000 0.988 211 V HN -0.104 nan 8.190 nan 0.000 0.473 212 V N 4.053 124.073 119.914 0.176 0.000 2.409 212 V HA 0.276 4.396 4.120 0.000 0.000 0.290 212 V C 0.259 176.402 176.094 0.082 0.000 1.017 212 V CA -0.584 61.785 62.300 0.116 0.000 0.841 212 V CB 1.953 33.842 31.823 0.111 0.000 1.003 212 V HN 0.963 nan 8.190 nan 0.000 0.426 213 T N 3.490 118.067 114.554 0.039 0.000 2.928 213 T HA 0.380 4.730 4.350 0.000 0.000 0.305 213 T C 1.400 176.108 174.700 0.013 0.000 1.035 213 T CA 1.013 63.127 62.100 0.022 0.000 1.145 213 T CB 0.791 69.661 68.868 0.004 0.000 0.963 213 T HN 1.455 nan 8.240 nan 0.000 0.545 214 G N 2.419 111.228 108.800 0.015 0.000 2.245 214 G HA2 -0.311 3.649 3.960 0.000 0.000 0.264 214 G HA3 -0.311 3.649 3.960 0.000 0.000 0.264 214 G C 0.214 175.108 174.900 -0.009 0.000 0.985 214 G CA 0.551 45.653 45.100 0.004 0.000 0.625 214 G HN 0.801 nan 8.290 nan 0.000 0.536 215 K N 1.224 121.616 120.400 -0.014 0.000 2.292 215 K HA 0.312 4.632 4.320 0.000 0.000 0.290 215 K C 0.320 176.898 176.600 -0.037 0.000 1.083 215 K CA -0.528 55.706 56.287 -0.088 0.000 0.918 215 K CB -0.094 32.279 32.500 -0.212 0.000 1.089 215 K HN 0.300 nan 8.250 nan 0.000 0.473 216 N N 4.606 123.282 118.700 -0.040 0.000 2.416 216 N HA 0.070 4.810 4.740 0.000 0.000 0.246 216 N C -2.537 173.013 175.510 0.067 0.000 1.260 216 N CA -0.950 52.112 53.050 0.020 0.000 0.897 216 N CB 0.260 38.747 38.487 -0.001 0.000 1.110 216 N HN 0.397 nan 8.380 nan 0.000 0.439 217 P HA -0.042 nan 4.420 nan 0.000 0.269 217 P C -0.809 176.599 177.300 0.180 0.000 1.205 217 P CA 0.363 63.602 63.100 0.233 0.000 0.780 217 P CB 0.483 32.256 31.700 0.122 0.000 0.858 218 Q N 1.294 121.253 119.800 0.264 0.000 2.340 218 Q HA 0.265 4.605 4.340 0.000 0.000 0.268 218 Q C -0.507 175.542 176.000 0.083 0.000 1.031 218 Q CA -0.793 55.104 55.803 0.157 0.000 0.804 218 Q CB 1.940 30.817 28.738 0.231 0.000 1.286 218 Q HN 0.394 nan 8.270 nan 0.000 0.448 219 E N 2.120 122.342 120.200 0.036 0.000 2.384 219 E HA 0.226 4.576 4.350 0.000 0.000 0.266 219 E C -1.007 175.589 176.600 -0.007 0.000 1.012 219 E CA 0.139 56.543 56.400 0.007 0.000 0.901 219 E CB 0.500 30.201 29.700 0.001 0.000 0.967 219 E HN 0.399 nan 8.360 nan 0.000 0.435 220 L N 4.292 125.495 121.223 -0.033 0.000 2.346 220 L HA 0.557 4.897 4.340 0.000 0.000 0.274 220 L C -0.042 176.795 176.870 -0.055 0.000 1.007 220 L CA -0.966 53.838 54.840 -0.060 0.000 0.818 220 L CB 1.886 43.881 42.059 -0.107 0.000 1.284 220 L HN 0.501 nan 8.230 nan 0.000 0.424 221 R N 2.000 122.465 120.500 -0.060 0.000 2.437 221 R HA 0.691 5.031 4.340 0.000 0.000 0.310 221 R C -1.228 175.048 176.300 -0.041 0.000 0.955 221 R CA -0.453 55.625 56.100 -0.036 0.000 0.851 221 R CB 1.761 32.048 30.300 -0.022 0.000 1.161 221 R HN 0.454 nan 8.270 nan 0.000 0.446 222 V N 0.000 119.917 119.914 0.005 0.000 2.409 222 V HA 0.000 4.120 4.120 0.000 0.000 0.244 222 V CA 0.000 62.345 62.300 0.075 0.000 1.235 222 V CB 0.000 31.914 31.823 0.152 0.000 1.184 222 V HN 0.000 nan 8.190 nan 0.000 0.556