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 2f1d_1_B DATA FIRST_RESID 10 DATA SEQUENCE GRIGEVKRVT KETNVSVKIN LDGTGVADSS SGIPFLDHML DQLASHGLFD DATA SEQUENCE VHVRATGDVH IDDHHTNEDI ALAIGTALLK ALGERKGINR FGDFTAPLDE DATA SEQUENCE ALIHVSLDLS GRPYLGYNLE IPTQRVGTYD TQLVEHFFQS LVNTSGMTLH DATA SEQUENCE IRQLAGENSH HIIEATFKAF ARALRQATET DPR 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 10 G C 0.000 174.911 174.900 0.019 0.000 0.946 10 G CA 0.000 45.109 45.100 0.016 0.000 0.502 11 R N 0.648 121.163 120.500 0.025 0.000 2.345 11 R HA 0.419 4.759 4.340 0.001 0.000 0.331 11 R C -0.421 175.893 176.300 0.024 0.000 1.067 11 R CA 0.306 56.419 56.100 0.023 0.000 0.962 11 R CB 0.067 30.383 30.300 0.026 0.000 0.987 11 R HN 0.259 nan 8.270 nan 0.000 0.451 12 I N 1.793 122.372 120.570 0.015 0.000 2.433 12 I HA 0.353 4.524 4.170 0.001 0.000 0.292 12 I C 0.553 176.674 176.117 0.006 0.000 1.001 12 I CA -0.690 60.618 61.300 0.014 0.000 1.119 12 I CB 2.163 40.169 38.000 0.011 0.000 1.289 12 I HN 0.612 nan 8.210 nan 0.000 0.438 13 G N 4.630 113.433 108.800 0.005 0.000 2.415 13 G HA2 0.614 4.574 3.960 0.001 0.000 0.327 13 G HA3 0.614 4.574 3.960 0.001 0.000 0.327 13 G C -1.121 173.784 174.900 0.008 0.000 1.182 13 G CA -0.284 44.816 45.100 0.001 0.000 0.924 13 G HN 0.625 nan 8.290 nan 0.000 0.470 14 E N 0.214 120.419 120.200 0.008 0.000 2.293 14 E HA 0.623 4.973 4.350 0.001 0.000 0.270 14 E C -1.416 175.192 176.600 0.013 0.000 0.879 14 E CA -0.679 55.730 56.400 0.016 0.000 0.756 14 E CB 3.076 32.784 29.700 0.012 0.000 1.208 14 E HN 0.269 nan 8.360 nan 0.000 0.428 15 V N 1.561 121.487 119.914 0.021 0.000 2.752 15 V HA 0.564 4.684 4.120 0.001 0.000 0.302 15 V C -0.782 175.324 176.094 0.020 0.000 1.133 15 V CA -0.826 61.482 62.300 0.013 0.000 0.919 15 V CB 1.629 33.454 31.823 0.004 0.000 1.026 15 V HN 0.673 nan 8.190 nan 0.000 0.429 16 K N 3.437 123.846 120.400 0.015 0.000 2.358 16 K HA 0.873 5.194 4.320 0.001 0.000 0.260 16 K C -0.588 176.016 176.600 0.006 0.000 0.956 16 K CA -0.858 55.439 56.287 0.015 0.000 0.834 16 K CB 2.048 34.558 32.500 0.018 0.000 1.102 16 K HN 0.669 nan 8.250 nan 0.000 0.431 17 R N 2.115 122.617 120.500 0.004 0.000 2.473 17 R HA 0.528 4.869 4.340 0.001 0.000 0.303 17 R C -1.624 174.674 176.300 -0.002 0.000 1.002 17 R CA -0.525 55.573 56.100 -0.003 0.000 0.884 17 R CB 1.551 31.844 30.300 -0.010 0.000 1.173 17 R HN 0.477 nan 8.270 nan 0.000 0.464 18 V N 3.051 122.963 119.914 -0.003 0.000 2.409 18 V HA 0.458 4.579 4.120 0.001 0.000 0.291 18 V C 0.437 176.527 176.094 -0.006 0.000 1.020 18 V CA -0.776 61.523 62.300 -0.001 0.000 0.848 18 V CB 1.347 33.172 31.823 0.002 0.000 0.990 18 V HN 0.888 nan 8.190 nan 0.000 0.430 19 T N 0.819 115.367 114.554 -0.009 0.000 2.883 19 T HA 0.677 5.027 4.350 0.001 0.000 0.284 19 T C 1.153 175.845 174.700 -0.014 0.000 1.041 19 T CA -0.005 62.084 62.100 -0.018 0.000 1.007 19 T CB 1.863 70.712 68.868 -0.033 0.000 1.220 19 T HN 0.681 nan 8.240 nan 0.000 0.552 20 K N -0.107 120.279 120.400 -0.023 0.000 2.280 20 K HA -0.002 4.318 4.320 0.001 0.000 0.202 20 K C 1.803 178.401 176.600 -0.002 0.000 1.047 20 K CA 2.034 58.313 56.287 -0.014 0.000 0.942 20 K CB -1.065 31.422 32.500 -0.021 0.000 0.739 20 K HN 0.849 nan 8.250 nan 0.000 0.457 21 E N -0.614 119.576 120.200 -0.017 0.000 2.132 21 E HA 0.067 4.417 4.350 0.001 0.000 0.193 21 E C 0.906 177.537 176.600 0.051 0.000 0.951 21 E CA 1.032 57.441 56.400 0.014 0.000 0.843 21 E CB 0.796 30.455 29.700 -0.068 0.000 0.807 21 E HN 0.644 nan 8.360 nan 0.000 0.467 22 T N -1.408 113.164 114.554 0.029 0.000 2.906 22 T HA 0.388 4.738 4.350 0.001 0.000 0.295 22 T C -0.793 173.920 174.700 0.022 0.000 1.075 22 T CA -1.047 61.075 62.100 0.038 0.000 1.005 22 T CB 1.676 70.567 68.868 0.039 0.000 1.136 22 T HN -0.063 nan 8.240 nan 0.000 0.498 23 N N 1.745 120.459 118.700 0.023 0.000 2.569 23 N HA 0.396 5.137 4.740 0.001 0.000 0.254 23 N C -1.582 173.937 175.510 0.015 0.000 1.004 23 N CA -0.342 52.718 53.050 0.017 0.000 0.904 23 N CB 1.565 40.062 38.487 0.018 0.000 1.165 23 N HN 0.509 nan 8.380 nan 0.000 0.513 24 V N 2.022 121.943 119.914 0.011 0.000 2.417 24 V HA 0.450 4.570 4.120 0.001 0.000 0.291 24 V C -0.020 176.082 176.094 0.013 0.000 1.024 24 V CA -0.606 61.699 62.300 0.008 0.000 0.861 24 V CB 1.432 33.256 31.823 0.002 0.000 0.985 24 V HN 0.679 nan 8.190 nan 0.000 0.436 25 S N 4.675 120.384 115.700 0.015 0.000 2.647 25 S HA 0.812 5.282 4.470 0.001 0.000 0.300 25 S C -1.315 173.314 174.600 0.048 0.000 1.129 25 S CA -0.427 57.799 58.200 0.043 0.000 1.029 25 S CB 1.551 64.792 63.200 0.069 0.000 1.007 25 S HN 0.491 nan 8.310 nan 0.000 0.484 26 V N 3.303 123.263 119.914 0.077 0.000 2.612 26 V HA 0.797 4.917 4.120 0.001 0.000 0.301 26 V C -0.109 176.052 176.094 0.112 0.000 1.059 26 V CA -0.701 61.650 62.300 0.084 0.000 0.886 26 V CB 1.531 33.376 31.823 0.037 0.000 1.007 26 V HN 1.036 nan 8.190 nan 0.000 0.426 27 K N 4.759 125.264 120.400 0.174 0.000 2.323 27 K HA 0.921 5.241 4.320 0.001 0.000 0.259 27 K C -1.101 175.555 176.600 0.094 0.000 0.947 27 K CA -0.371 55.982 56.287 0.109 0.000 0.819 27 K CB 1.723 34.268 32.500 0.075 0.000 1.109 27 K HN 0.698 nan 8.250 nan 0.000 0.429 28 I N 1.957 122.558 120.570 0.051 0.000 2.509 28 I HA 0.370 4.540 4.170 0.001 0.000 0.293 28 I C -0.522 175.619 176.117 0.040 0.000 1.020 28 I CA -1.202 60.121 61.300 0.038 0.000 1.088 28 I CB 2.422 40.413 38.000 -0.016 0.000 1.267 28 I HN 0.683 nan 8.210 nan 0.000 0.430 29 N N 6.440 125.187 118.700 0.078 0.000 2.569 29 N HA 0.341 5.081 4.740 0.001 0.000 0.254 29 N C 0.544 176.159 175.510 0.175 0.000 1.004 29 N CA -0.320 52.786 53.050 0.094 0.000 0.904 29 N CB 1.474 40.012 38.487 0.085 0.000 1.165 29 N HN 0.632 nan 8.380 nan 0.000 0.513 30 L N 0.931 122.244 121.223 0.150 0.000 2.131 30 L HA -0.076 4.265 4.340 0.001 0.000 0.210 30 L C 0.208 177.233 176.870 0.258 0.000 1.092 30 L CA 1.085 56.086 54.840 0.268 0.000 0.759 30 L CB 0.031 42.174 42.059 0.140 0.000 0.903 30 L HN 0.385 nan 8.230 nan 0.000 0.435 31 D N 0.282 120.758 120.400 0.127 0.000 2.738 31 D HA 0.185 4.825 4.640 0.001 0.000 0.246 31 D C 0.873 177.190 176.300 0.029 0.000 1.270 31 D CA 0.124 54.158 54.000 0.056 0.000 0.833 31 D CB 0.373 41.194 40.800 0.035 0.000 1.040 31 D HN 0.153 nan 8.370 nan 0.000 0.487 32 G N 0.370 109.197 108.800 0.044 0.000 2.494 32 G HA2 0.230 4.190 3.960 0.001 0.000 0.270 32 G HA3 0.230 4.190 3.960 0.001 0.000 0.270 32 G C 0.869 175.751 174.900 -0.029 0.000 1.423 32 G CA 0.223 45.336 45.100 0.021 0.000 1.055 32 G HN 0.171 nan 8.290 nan 0.000 0.536 33 T N -4.371 110.167 114.554 -0.027 0.000 3.111 33 T HA 0.440 4.791 4.350 0.001 0.000 0.284 33 T C 1.111 175.778 174.700 -0.054 0.000 0.983 33 T CA 0.992 63.063 62.100 -0.049 0.000 0.900 33 T CB 0.078 68.926 68.868 -0.033 0.000 1.132 33 T HN 2.240 nan 8.240 nan 0.000 0.531 34 G N 0.948 109.723 108.800 -0.041 0.000 2.288 34 G HA2 -0.128 3.833 3.960 0.001 0.000 0.205 34 G HA3 -0.128 3.833 3.960 0.001 0.000 0.205 34 G C -0.259 174.642 174.900 0.002 0.000 1.071 34 G CA -0.280 44.801 45.100 -0.032 0.000 0.788 34 G HN 0.697 nan 8.290 nan 0.000 0.491 35 V N 0.837 120.767 119.914 0.027 0.000 2.408 35 V HA 0.644 4.765 4.120 0.001 0.000 0.267 35 V C 0.905 177.029 176.094 0.051 0.000 1.047 35 V CA 0.270 62.591 62.300 0.034 0.000 0.937 35 V CB 1.139 32.985 31.823 0.038 0.000 0.999 35 V HN 1.202 nan 8.190 nan 0.000 0.472 36 A N 4.079 126.920 122.820 0.036 0.000 2.292 36 A HA 0.723 5.043 4.320 0.001 0.000 0.319 36 A C -0.137 177.467 177.584 0.033 0.000 1.206 36 A CA -0.295 51.761 52.037 0.031 0.000 0.835 36 A CB 0.671 19.677 19.000 0.010 0.000 1.164 36 A HN 0.760 nan 8.150 nan 0.000 0.505 37 D N 1.146 121.565 120.400 0.031 0.000 3.250 37 D HA 0.235 4.875 4.640 0.001 0.000 0.252 37 D C -1.122 175.158 176.300 -0.035 0.000 1.342 37 D CA 0.087 54.107 54.000 0.032 0.000 0.807 37 D CB 0.273 41.142 40.800 0.114 0.000 1.449 37 D HN 0.250 nan 8.370 nan 0.000 0.610 38 S N 0.140 115.810 115.700 -0.050 0.000 2.482 38 S HA 0.716 5.187 4.470 0.001 0.000 0.303 38 S C -0.692 173.865 174.600 -0.071 0.000 1.091 38 S CA -0.701 57.448 58.200 -0.085 0.000 1.057 38 S CB 1.954 65.110 63.200 -0.074 0.000 1.031 38 S HN 0.107 nan 8.310 nan 0.000 0.485 39 S N 1.576 117.227 115.700 -0.082 0.000 2.620 39 S HA 0.350 4.821 4.470 0.001 0.000 0.244 39 S C 0.406 174.980 174.600 -0.044 0.000 1.192 39 S CA -0.589 57.581 58.200 -0.051 0.000 1.148 39 S CB 0.133 63.309 63.200 -0.040 0.000 1.106 39 S HN 0.710 nan 8.310 nan 0.000 0.474 40 S N 2.288 117.972 115.700 -0.027 0.000 2.523 40 S HA 0.426 4.897 4.470 0.001 0.000 0.217 40 S C 1.457 176.068 174.600 0.018 0.000 0.996 40 S CA 0.374 58.570 58.200 -0.006 0.000 0.921 40 S CB 0.338 63.539 63.200 0.002 0.000 0.829 40 S HN 1.841 nan 8.310 nan 0.000 0.495 41 G N 1.329 110.139 108.800 0.017 0.000 2.143 41 G HA2 -0.209 3.752 3.960 0.001 0.000 0.249 41 G HA3 -0.209 3.752 3.960 0.001 0.000 0.249 41 G C -0.104 174.827 174.900 0.051 0.000 0.981 41 G CA 0.266 45.386 45.100 0.034 0.000 0.665 41 G HN 0.621 nan 8.290 nan 0.000 0.528 42 I N 0.168 120.767 120.570 0.047 0.000 2.563 42 I HA 0.267 4.438 4.170 0.001 0.000 0.276 42 I C -1.432 174.703 176.117 0.030 0.000 1.074 42 I CA -2.265 59.081 61.300 0.077 0.000 1.124 42 I CB 2.076 40.150 38.000 0.122 0.000 1.225 42 I HN -0.189 nan 8.210 nan 0.000 0.482 43 P HA -0.223 nan 4.420 nan 0.000 0.217 43 P C 1.530 178.823 177.300 -0.011 0.000 1.151 43 P CA 1.558 64.668 63.100 0.015 0.000 0.849 43 P CB 0.175 31.899 31.700 0.040 0.000 0.787 44 F N -0.631 119.238 119.950 -0.135 0.000 2.206 44 F HA -0.060 4.468 4.527 0.001 0.000 0.298 44 F C 1.983 177.554 175.800 -0.382 0.000 1.090 44 F CA 0.757 58.624 58.000 -0.221 0.000 1.323 44 F CB -0.647 38.181 39.000 -0.287 0.000 1.028 44 F HN -0.244 nan 8.300 nan 0.000 0.492 45 L N 0.300 121.310 121.223 -0.354 0.000 2.141 45 L HA -0.152 4.189 4.340 0.001 0.000 0.209 45 L C 1.778 178.423 176.870 -0.375 0.000 1.094 45 L CA 1.711 56.283 54.840 -0.445 0.000 0.763 45 L CB -0.972 40.936 42.059 -0.251 0.000 0.908 45 L HN 0.004 nan 8.230 nan 0.000 0.437 46 D N -1.615 118.643 120.400 -0.236 0.000 2.117 46 D HA -0.226 4.415 4.640 0.001 0.000 0.198 46 D C 1.975 178.143 176.300 -0.221 0.000 0.982 46 D CA 1.344 55.237 54.000 -0.178 0.000 0.828 46 D CB -0.111 40.632 40.800 -0.096 0.000 0.967 46 D HN 0.480 nan 8.370 nan 0.000 0.464 47 H N -0.106 118.724 119.070 -0.399 0.000 2.457 47 H HA 0.017 4.574 4.556 0.001 0.000 0.294 47 H C 1.782 176.782 175.328 -0.545 0.000 1.064 47 H CA 1.168 56.957 56.048 -0.431 0.000 1.330 47 H CB 0.067 29.520 29.762 -0.515 0.000 1.395 47 H HN -0.039 nan 8.280 nan 0.000 0.541 48 M N -0.609 118.491 119.600 -0.833 0.000 2.388 48 M HA -0.004 4.476 4.480 0.001 0.000 0.265 48 M C 2.083 177.864 176.300 -0.865 0.000 1.088 48 M CA 0.713 55.291 55.300 -1.204 0.000 1.134 48 M CB -0.395 31.018 32.600 -1.978 0.000 1.384 48 M HN 0.321 nan 8.290 nan 0.000 0.447 49 L N -0.056 120.847 121.223 -0.533 0.000 2.179 49 L HA -0.170 4.170 4.340 0.001 0.000 0.208 49 L C 1.829 178.626 176.870 -0.122 0.000 1.096 49 L CA 0.711 55.416 54.840 -0.225 0.000 0.779 49 L CB -0.500 41.475 42.059 -0.141 0.000 0.922 49 L HN 0.214 nan 8.230 nan 0.000 0.443 50 D N -0.546 119.748 120.400 -0.176 0.000 2.183 50 D HA -0.148 4.492 4.640 0.001 0.000 0.203 50 D C 2.291 178.545 176.300 -0.076 0.000 0.969 50 D CA 0.766 54.707 54.000 -0.099 0.000 0.842 50 D CB -0.051 40.689 40.800 -0.099 0.000 0.957 50 D HN 0.275 nan 8.370 nan 0.000 0.484 51 Q N 0.166 119.862 119.800 -0.173 0.000 2.119 51 Q HA -0.081 4.260 4.340 0.001 0.000 0.201 51 Q C 2.325 178.396 176.000 0.119 0.000 0.972 51 Q CA 0.409 56.177 55.803 -0.058 0.000 0.847 51 Q CB -0.350 28.247 28.738 -0.234 0.000 0.903 51 Q HN 0.280 nan 8.270 nan 0.000 0.433 52 L N 0.664 121.970 121.223 0.137 0.000 2.056 52 L HA -0.054 4.287 4.340 0.001 0.000 0.207 52 L C 2.133 179.183 176.870 0.299 0.000 1.078 52 L CA 1.951 56.971 54.840 0.300 0.000 0.749 52 L CB -0.695 41.583 42.059 0.365 0.000 0.901 52 L HN 0.111 nan 8.230 nan 0.000 0.433 53 A N -1.918 121.019 122.820 0.195 0.000 1.969 53 A HA -0.174 4.146 4.320 0.001 0.000 0.218 53 A C 2.506 180.133 177.584 0.072 0.000 1.169 53 A CA 1.736 53.873 52.037 0.166 0.000 0.635 53 A CB -0.826 18.235 19.000 0.102 0.000 0.810 53 A HN 0.506 nan 8.150 nan 0.000 0.445 54 S N -2.015 113.723 115.700 0.064 0.000 2.425 54 S HA -0.053 4.418 4.470 0.001 0.000 0.225 54 S C 1.718 176.249 174.600 -0.115 0.000 1.024 54 S CA 0.736 58.925 58.200 -0.018 0.000 0.951 54 S CB -0.360 62.849 63.200 0.015 0.000 0.796 54 S HN 0.733 nan 8.310 nan 0.000 0.498 55 H N -1.177 117.858 119.070 -0.058 0.000 2.750 55 H HA 0.285 4.842 4.556 0.001 0.000 0.263 55 H C 1.799 177.022 175.328 -0.175 0.000 0.964 55 H CA 0.699 56.695 56.048 -0.086 0.000 1.205 55 H CB 0.387 30.137 29.762 -0.021 0.000 1.454 55 H HN 0.507 nan 8.280 nan 0.000 0.503 56 G N 0.202 108.907 108.800 -0.158 0.000 3.020 56 G HA2 0.156 4.117 3.960 0.001 0.000 0.217 56 G HA3 0.156 4.117 3.960 0.001 0.000 0.217 56 G C 0.700 175.020 174.900 -0.967 0.000 1.144 56 G CA -0.272 44.446 45.100 -0.637 0.000 0.760 56 G HN 0.301 nan 8.290 nan 0.000 0.548 57 L N -0.154 120.757 121.223 -0.521 0.000 3.678 57 L HA -0.180 4.160 4.340 0.001 0.000 0.425 57 L C -0.306 176.327 176.870 -0.395 0.000 1.240 57 L CA -0.196 54.421 54.840 -0.373 0.000 0.876 57 L CB -1.980 39.900 42.059 -0.297 0.000 1.766 57 L HN 0.175 nan 8.230 nan 0.000 0.917 58 F N -0.476 119.468 119.950 -0.010 0.000 2.380 58 F HA 0.391 4.919 4.527 0.001 0.000 0.321 58 F C 1.117 176.923 175.800 0.010 0.000 1.103 58 F CA -0.759 57.241 58.000 0.001 0.000 1.067 58 F CB 0.608 39.614 39.000 0.011 0.000 1.265 58 F HN -0.051 nan 8.300 nan 0.000 0.517 59 D N 1.307 121.839 120.400 0.221 0.000 2.193 59 D HA 0.414 5.055 4.640 0.001 0.000 0.244 59 D C -0.864 175.524 176.300 0.147 0.000 1.064 59 D CA -0.109 53.974 54.000 0.138 0.000 0.845 59 D CB 2.185 43.040 40.800 0.092 0.000 1.148 59 D HN 0.066 nan 8.370 nan 0.000 0.464 60 V N 3.235 123.227 119.914 0.131 0.000 2.409 60 V HA 0.139 4.259 4.120 0.001 0.000 0.290 60 V C -0.441 175.730 176.094 0.127 0.000 1.017 60 V CA -0.690 61.682 62.300 0.120 0.000 0.841 60 V CB 1.681 33.569 31.823 0.108 0.000 1.003 60 V HN 0.550 nan 8.190 nan 0.000 0.426 61 H N 4.920 124.011 119.070 0.034 0.000 2.587 61 H HA 0.742 5.298 4.556 0.001 0.000 0.325 61 H C -1.804 173.538 175.328 0.023 0.000 1.012 61 H CA -0.322 55.741 56.048 0.024 0.000 1.213 61 H CB 1.969 31.744 29.762 0.020 0.000 1.431 61 H HN 0.436 nan 8.280 nan 0.000 0.492 62 V N 5.536 125.216 119.914 -0.389 0.000 2.789 62 V HA 0.482 4.602 4.120 0.001 0.000 0.311 62 V C -0.345 175.540 176.094 -0.348 0.000 1.073 62 V CA -0.843 61.296 62.300 -0.268 0.000 0.921 62 V CB 2.266 34.029 31.823 -0.101 0.000 1.009 62 V HN 0.716 nan 8.190 nan 0.000 0.426 63 R N 2.002 122.371 120.500 -0.218 0.000 2.510 63 R HA 0.801 5.141 4.340 0.001 0.000 0.287 63 R C -1.154 175.116 176.300 -0.050 0.000 1.084 63 R CA 0.038 56.057 56.100 -0.135 0.000 0.934 63 R CB 1.965 32.190 30.300 -0.125 0.000 1.201 63 R HN 1.068 nan 8.270 nan 0.000 0.431 64 A N 1.906 124.710 122.820 -0.027 0.000 2.515 64 A HA 0.792 5.113 4.320 0.001 0.000 0.298 64 A C -1.320 176.272 177.584 0.014 0.000 1.059 64 A CA -0.681 51.356 52.037 0.000 0.000 0.698 64 A CB 2.118 21.122 19.000 0.008 0.000 1.289 64 A HN 0.540 nan 8.150 nan 0.000 0.404 65 T N 0.604 115.173 114.554 0.025 0.000 3.011 65 T HA 0.748 5.099 4.350 0.001 0.000 0.303 65 T C 0.111 174.843 174.700 0.053 0.000 0.997 65 T CA 0.053 62.174 62.100 0.036 0.000 1.007 65 T CB 1.559 70.443 68.868 0.027 0.000 1.017 65 T HN 1.673 nan 8.240 nan 0.000 0.443 66 G N 1.080 109.926 108.800 0.076 0.000 2.772 66 G HA2 0.486 4.447 3.960 0.001 0.000 0.284 66 G HA3 0.486 4.447 3.960 0.001 0.000 0.284 66 G C -1.096 173.903 174.900 0.164 0.000 1.217 66 G CA -0.777 44.387 45.100 0.107 0.000 0.831 66 G HN 0.515 nan 8.290 nan 0.000 0.523 67 D N 0.596 121.103 120.400 0.178 0.000 2.355 67 D HA 0.173 4.813 4.640 0.001 0.000 0.253 67 D C 2.133 178.473 176.300 0.066 0.000 1.187 67 D CA -0.063 54.034 54.000 0.161 0.000 0.900 67 D CB 0.510 41.342 40.800 0.053 0.000 0.915 67 D HN 0.134 nan 8.370 nan 0.000 0.516 68 V N 1.682 121.683 119.914 0.146 0.000 2.636 68 V HA -0.337 3.784 4.120 0.001 0.000 0.258 68 V C 2.417 178.554 176.094 0.072 0.000 1.092 68 V CA 1.870 64.222 62.300 0.085 0.000 1.110 68 V CB -0.973 30.908 31.823 0.096 0.000 0.685 68 V HN 0.662 nan 8.190 nan 0.000 0.481 69 H N -0.725 118.350 119.070 0.009 0.000 2.462 69 H HA -0.001 4.556 4.556 0.001 0.000 0.292 69 H C 2.098 177.422 175.328 -0.008 0.000 1.049 69 H CA 1.643 57.693 56.048 0.003 0.000 1.334 69 H CB -0.334 29.433 29.762 0.009 0.000 1.404 69 H HN 0.438 nan 8.280 nan 0.000 0.544 70 I N 0.409 120.599 120.570 -0.634 0.000 2.130 70 I HA -0.072 4.098 4.170 0.001 0.000 0.234 70 I C 0.711 176.694 176.117 -0.223 0.000 1.067 70 I CA 1.284 62.354 61.300 -0.383 0.000 1.339 70 I CB -0.005 37.755 38.000 -0.400 0.000 1.073 70 I HN 0.152 nan 8.210 nan 0.000 0.405 71 D N -1.343 118.918 120.400 -0.233 0.000 2.652 71 D HA 0.184 4.825 4.640 0.001 0.000 0.285 71 D C -0.602 175.629 176.300 -0.115 0.000 1.173 71 D CA -0.421 53.473 54.000 -0.177 0.000 0.981 71 D CB 1.578 42.220 40.800 -0.263 0.000 1.440 71 D HN -0.131 nan 8.370 nan 0.000 0.485 72 D N -1.215 119.140 120.400 -0.075 0.000 2.379 72 D HA 0.017 4.658 4.640 0.001 0.000 0.208 72 D C 1.249 177.527 176.300 -0.037 0.000 1.065 72 D CA 0.326 54.309 54.000 -0.028 0.000 0.848 72 D CB 0.116 40.913 40.800 -0.005 0.000 0.949 72 D HN 0.425 nan 8.370 nan 0.000 0.509 73 H N 0.052 119.016 119.070 -0.178 0.000 2.319 73 H HA -0.079 4.477 4.556 0.001 0.000 0.299 73 H C 1.667 176.952 175.328 -0.071 0.000 1.092 73 H CA 2.014 57.966 56.048 -0.158 0.000 1.302 73 H CB 0.168 29.815 29.762 -0.192 0.000 1.373 73 H HN 0.302 nan 8.280 nan 0.000 0.497 74 H N -1.842 117.282 119.070 0.089 0.000 2.395 74 H HA -0.064 4.493 4.556 0.001 0.000 0.299 74 H C 2.025 177.339 175.328 -0.024 0.000 1.070 74 H CA 1.155 57.227 56.048 0.040 0.000 1.356 74 H CB 0.286 30.074 29.762 0.044 0.000 1.401 74 H HN 0.336 nan 8.280 nan 0.000 0.524 75 T N 0.528 115.150 114.554 0.113 0.000 2.737 75 T HA -0.185 4.165 4.350 0.001 0.000 0.265 75 T C 1.890 176.606 174.700 0.027 0.000 1.038 75 T CA 1.076 63.215 62.100 0.064 0.000 1.144 75 T CB -0.310 68.600 68.868 0.070 0.000 0.866 75 T HN 0.452 nan 8.240 nan 0.000 0.434 76 N N 1.199 119.900 118.700 0.003 0.000 2.094 76 N HA -0.210 4.530 4.740 0.001 0.000 0.191 76 N C 1.967 177.427 175.510 -0.084 0.000 1.023 76 N CA 1.841 54.900 53.050 0.016 0.000 0.857 76 N CB -0.052 38.416 38.487 -0.032 0.000 1.013 76 N HN 0.655 nan 8.380 nan 0.000 0.426 77 E N -0.236 119.819 120.200 -0.241 0.000 2.086 77 E HA -0.103 4.248 4.350 0.001 0.000 0.190 77 E C 1.109 177.605 176.600 -0.173 0.000 0.975 77 E CA 0.779 56.977 56.400 -0.337 0.000 0.813 77 E CB -0.007 29.389 29.700 -0.506 0.000 0.768 77 E HN 0.227 nan 8.360 nan 0.000 0.457 78 D N 0.714 121.060 120.400 -0.090 0.000 2.178 78 D HA -0.098 4.542 4.640 0.001 0.000 0.202 78 D C 2.028 178.295 176.300 -0.055 0.000 0.974 78 D CA 0.803 54.769 54.000 -0.056 0.000 0.841 78 D CB 0.008 40.796 40.800 -0.020 0.000 0.953 78 D HN 0.330 nan 8.370 nan 0.000 0.478 79 I N 1.027 121.575 120.570 -0.037 0.000 2.202 79 I HA -0.217 3.954 4.170 0.001 0.000 0.242 79 I C 2.403 178.477 176.117 -0.071 0.000 1.091 79 I CA 0.969 62.262 61.300 -0.012 0.000 1.368 79 I CB -0.103 37.932 38.000 0.058 0.000 1.058 79 I HN -0.088 nan 8.210 nan 0.000 0.410 80 A N 0.327 123.030 122.820 -0.194 0.000 2.014 80 A HA -0.069 4.252 4.320 0.001 0.000 0.218 80 A C 2.257 179.633 177.584 -0.346 0.000 1.163 80 A CA 1.026 52.753 52.037 -0.517 0.000 0.652 80 A CB -0.573 17.764 19.000 -1.107 0.000 0.808 80 A HN 0.366 nan 8.150 nan 0.000 0.449 81 L N -0.968 120.126 121.223 -0.214 0.000 2.072 81 L HA -0.130 4.210 4.340 0.001 0.000 0.205 81 L C 3.078 179.888 176.870 -0.100 0.000 1.079 81 L CA 0.929 55.685 54.840 -0.140 0.000 0.752 81 L CB -0.409 41.593 42.059 -0.095 0.000 0.906 81 L HN 0.426 nan 8.230 nan 0.000 0.436 82 A N 0.288 123.059 122.820 -0.082 0.000 1.877 82 A HA -0.210 4.111 4.320 0.001 0.000 0.216 82 A C 2.190 179.746 177.584 -0.047 0.000 1.186 82 A CA 1.613 53.621 52.037 -0.049 0.000 0.620 82 A CB -0.712 18.271 19.000 -0.029 0.000 0.822 82 A HN 0.349 nan 8.150 nan 0.000 0.443 83 I N -0.318 120.215 120.570 -0.062 0.000 2.286 83 I HA -0.215 3.955 4.170 0.001 0.000 0.248 83 I C 2.652 178.740 176.117 -0.050 0.000 1.115 83 I CA 1.066 62.342 61.300 -0.040 0.000 1.392 83 I CB -0.528 37.462 38.000 -0.018 0.000 1.065 83 I HN 0.423 nan 8.210 nan 0.000 0.418 84 G N 0.152 108.904 108.800 -0.081 0.000 2.418 84 G HA2 -0.222 3.738 3.960 0.001 0.000 0.217 84 G HA3 -0.222 3.738 3.960 0.001 0.000 0.217 84 G C 1.629 176.504 174.900 -0.042 0.000 1.158 84 G CA 1.394 46.459 45.100 -0.058 0.000 0.771 84 G HN 0.309 nan 8.290 nan 0.000 0.545 85 T N 1.521 116.049 114.554 -0.042 0.000 2.821 85 T HA 0.111 4.462 4.350 0.001 0.000 0.267 85 T C 2.741 177.427 174.700 -0.024 0.000 1.046 85 T CA 1.233 63.315 62.100 -0.030 0.000 1.139 85 T CB -0.217 68.635 68.868 -0.027 0.000 0.871 85 T HN 0.357 nan 8.240 nan 0.000 0.454 86 A N 0.919 123.725 122.820 -0.023 0.000 2.014 86 A HA 0.113 4.434 4.320 0.001 0.000 0.218 86 A C 2.156 179.722 177.584 -0.029 0.000 1.163 86 A CA 0.806 52.833 52.037 -0.017 0.000 0.652 86 A CB -0.599 18.396 19.000 -0.007 0.000 0.808 86 A HN 0.358 nan 8.150 nan 0.000 0.449 87 L N -1.084 120.115 121.223 -0.041 0.000 2.109 87 L HA -0.015 4.326 4.340 0.001 0.000 0.207 87 L C 2.200 179.046 176.870 -0.040 0.000 1.086 87 L CA 1.336 56.141 54.840 -0.058 0.000 0.760 87 L CB -0.452 41.570 42.059 -0.061 0.000 0.910 87 L HN 0.396 nan 8.230 nan 0.000 0.437 88 L N -1.002 120.203 121.223 -0.029 0.000 2.109 88 L HA -0.129 4.211 4.340 0.001 0.000 0.207 88 L C 2.372 179.231 176.870 -0.018 0.000 1.086 88 L CA 1.627 56.453 54.840 -0.023 0.000 0.760 88 L CB -0.491 41.556 42.059 -0.020 0.000 0.910 88 L HN 0.121 nan 8.230 nan 0.000 0.437 89 K N -0.596 119.795 120.400 -0.016 0.000 2.057 89 K HA -0.054 4.267 4.320 0.001 0.000 0.206 89 K C 2.102 178.697 176.600 -0.009 0.000 1.050 89 K CA 1.354 57.635 56.287 -0.010 0.000 0.935 89 K CB -0.391 32.105 32.500 -0.008 0.000 0.715 89 K HN 0.426 nan 8.250 nan 0.000 0.439 90 A N 0.939 123.752 122.820 -0.012 0.000 1.972 90 A HA -0.111 4.210 4.320 0.001 0.000 0.219 90 A C 2.054 179.634 177.584 -0.005 0.000 1.169 90 A CA 1.188 53.221 52.037 -0.007 0.000 0.635 90 A CB -0.515 18.477 19.000 -0.013 0.000 0.810 90 A HN 0.168 nan 8.150 nan 0.000 0.446 91 L N -1.594 119.621 121.223 -0.012 0.000 2.072 91 L HA 0.107 4.448 4.340 0.001 0.000 0.205 91 L C 1.932 178.799 176.870 -0.006 0.000 1.079 91 L CA 0.771 55.605 54.840 -0.010 0.000 0.752 91 L CB -0.881 41.168 42.059 -0.018 0.000 0.906 91 L HN 0.669 nan 8.230 nan 0.000 0.436 92 G N -0.325 108.471 108.800 -0.007 0.000 2.527 92 G HA2 -0.456 3.505 3.960 0.001 0.000 0.268 92 G HA3 -0.456 3.505 3.960 0.001 0.000 0.268 92 G C 0.695 175.592 174.900 -0.005 0.000 1.175 92 G CA 0.591 45.688 45.100 -0.004 0.000 0.962 92 G HN 0.297 nan 8.290 nan 0.000 0.560 93 E N 0.065 120.263 120.200 -0.003 0.000 2.418 93 E HA 0.198 4.549 4.350 0.001 0.000 0.197 93 E C 1.411 178.008 176.600 -0.004 0.000 1.026 93 E CA 1.669 58.067 56.400 -0.003 0.000 0.862 93 E CB -0.414 29.286 29.700 -0.000 0.000 0.799 93 E HN 1.454 nan 8.360 nan 0.000 0.518 94 R N -2.136 118.361 120.500 -0.004 0.000 3.527 94 R HA -0.097 4.244 4.340 0.001 0.000 0.288 94 R C 0.428 176.728 176.300 -0.000 0.000 1.146 94 R CA 0.609 56.705 56.100 -0.006 0.000 0.778 94 R CB -2.769 27.521 30.300 -0.016 0.000 1.289 94 R HN 0.577 nan 8.270 nan 0.000 0.454 95 K N 0.906 121.309 120.400 0.004 0.000 2.383 95 K HA 0.436 4.757 4.320 0.001 0.000 0.286 95 K C 1.247 177.854 176.600 0.012 0.000 1.051 95 K CA 0.430 56.721 56.287 0.008 0.000 0.974 95 K CB 0.401 32.906 32.500 0.008 0.000 0.968 95 K HN 0.786 nan 8.250 nan 0.000 0.475 96 G N 1.916 110.726 108.800 0.016 0.000 2.321 96 G HA2 -0.244 3.716 3.960 0.001 0.000 0.287 96 G HA3 -0.244 3.716 3.960 0.001 0.000 0.287 96 G C 0.327 175.241 174.900 0.025 0.000 1.018 96 G CA 0.801 45.914 45.100 0.022 0.000 0.855 96 G HN 1.549 nan 8.290 nan 0.000 0.507 97 I N -4.342 116.242 120.570 0.022 0.000 2.797 97 I HA 0.446 4.616 4.170 0.001 0.000 0.310 97 I C 1.304 177.446 176.117 0.041 0.000 0.990 97 I CA -1.192 60.124 61.300 0.026 0.000 1.228 97 I CB 0.598 38.608 38.000 0.016 0.000 1.406 97 I HN -0.149 nan 8.210 nan 0.000 0.534 98 N N 1.496 120.229 118.700 0.055 0.000 2.166 98 N HA -0.144 4.596 4.740 0.001 0.000 0.186 98 N C 1.203 176.781 175.510 0.112 0.000 1.019 98 N CA 1.212 54.322 53.050 0.099 0.000 0.856 98 N CB -0.336 38.215 38.487 0.108 0.000 0.993 98 N HN 0.712 nan 8.380 nan 0.000 0.426 99 R N -1.894 118.614 120.500 0.013 0.000 2.198 99 R HA -0.205 4.136 4.340 0.001 0.000 0.155 99 R C -0.692 175.457 176.300 -0.252 0.000 0.877 99 R CA 1.326 57.336 56.100 -0.151 0.000 1.870 99 R CB -1.291 28.856 30.300 -0.255 0.000 0.812 99 R HN 0.123 nan 8.270 nan 0.000 0.662 100 F N 0.633 120.610 119.950 0.046 0.000 2.410 100 F HA 0.522 5.050 4.527 0.001 0.000 0.349 100 F C 0.994 176.832 175.800 0.062 0.000 1.117 100 F CA 0.257 58.291 58.000 0.056 0.000 1.104 100 F CB 1.911 40.944 39.000 0.055 0.000 1.122 100 F HN 0.148 nan 8.300 nan 0.000 0.483 101 G N 1.915 110.848 108.800 0.223 0.000 2.530 101 G HA2 0.487 4.448 3.960 0.001 0.000 0.316 101 G HA3 0.487 4.448 3.960 0.001 0.000 0.316 101 G C -2.189 172.828 174.900 0.195 0.000 1.298 101 G CA -0.491 44.714 45.100 0.176 0.000 0.948 101 G HN 0.522 nan 8.290 nan 0.000 0.486 102 D N 0.814 121.344 120.400 0.217 0.000 2.736 102 D HA 0.599 5.239 4.640 0.001 0.000 0.243 102 D C -1.843 174.665 176.300 0.345 0.000 1.304 102 D CA -0.448 53.692 54.000 0.234 0.000 0.934 102 D CB 1.286 42.218 40.800 0.220 0.000 1.382 102 D HN 0.138 nan 8.370 nan 0.000 0.571 103 F N 2.007 122.032 119.950 0.125 0.000 2.604 103 F HA 0.448 4.976 4.527 0.001 0.000 0.316 103 F C -0.930 174.978 175.800 0.180 0.000 1.136 103 F CA -0.365 57.716 58.000 0.135 0.000 0.989 103 F CB 2.413 41.466 39.000 0.088 0.000 1.258 103 F HN 0.136 nan 8.300 nan 0.000 0.451 104 T N 4.766 119.056 114.554 -0.440 0.000 2.749 104 T HA 0.779 5.129 4.350 0.001 0.000 0.287 104 T C -0.683 173.789 174.700 -0.379 0.000 0.970 104 T CA -0.340 61.614 62.100 -0.243 0.000 0.980 104 T CB 0.872 69.609 68.868 -0.220 0.000 0.924 104 T HN 0.716 nan 8.240 nan 0.000 0.456 105 A N 5.811 128.609 122.820 -0.037 0.000 2.371 105 A HA 0.882 5.203 4.320 0.001 0.000 0.311 105 A C -2.812 174.798 177.584 0.043 0.000 1.068 105 A CA -1.870 50.220 52.037 0.088 0.000 0.744 105 A CB 1.349 20.512 19.000 0.271 0.000 1.239 105 A HN 0.516 nan 8.150 nan 0.000 0.435 106 P HA 0.596 nan 4.420 nan 0.000 0.290 106 P C -1.284 176.014 177.300 -0.003 0.000 1.283 106 P CA -0.578 62.528 63.100 0.011 0.000 0.869 106 P CB 1.676 33.377 31.700 0.002 0.000 1.100 107 L N 2.426 123.623 121.223 -0.044 0.000 2.529 107 L HA 0.416 4.757 4.340 0.001 0.000 0.260 107 L C -0.197 176.527 176.870 -0.243 0.000 0.997 107 L CA 0.227 54.987 54.840 -0.134 0.000 0.885 107 L CB -0.356 41.620 42.059 -0.139 0.000 1.185 107 L HN 0.345 nan 8.230 nan 0.000 0.442 108 D N 1.597 121.887 120.400 -0.183 0.000 3.927 108 D HA -0.312 4.328 4.640 0.001 0.000 0.142 108 D C 1.130 177.425 176.300 -0.009 0.000 0.830 108 D CA 1.904 55.840 54.000 -0.106 0.000 1.091 108 D CB -0.295 40.409 40.800 -0.160 0.000 0.495 108 D HN 0.753 nan 8.370 nan 0.000 0.489 109 E N 2.054 122.298 120.200 0.074 0.000 2.338 109 E HA 0.090 4.440 4.350 0.001 0.000 0.197 109 E C 0.589 177.230 176.600 0.068 0.000 1.007 109 E CA 1.200 57.651 56.400 0.084 0.000 0.849 109 E CB -0.178 29.594 29.700 0.120 0.000 0.774 109 E HN 0.482 nan 8.360 nan 0.000 0.506 110 A N 0.916 123.778 122.820 0.070 0.000 2.293 110 A HA 0.596 4.917 4.320 0.001 0.000 0.302 110 A C -0.681 176.919 177.584 0.026 0.000 1.119 110 A CA -0.608 51.465 52.037 0.061 0.000 0.823 110 A CB 0.730 19.788 19.000 0.097 0.000 1.097 110 A HN 0.235 nan 8.150 nan 0.000 0.491 111 L N 2.699 123.935 121.223 0.021 0.000 2.676 111 L HA 0.440 4.781 4.340 0.001 0.000 0.262 111 L C -1.653 175.223 176.870 0.010 0.000 0.965 111 L CA -0.049 54.795 54.840 0.007 0.000 0.920 111 L CB 1.337 43.391 42.059 -0.009 0.000 1.260 111 L HN 0.555 nan 8.230 nan 0.000 0.422 112 I N 3.580 124.162 120.570 0.020 0.000 2.404 112 I HA 0.385 4.555 4.170 0.001 0.000 0.293 112 I C -0.171 175.988 176.117 0.069 0.000 0.992 112 I CA -0.469 60.845 61.300 0.024 0.000 1.149 112 I CB 1.532 39.534 38.000 0.003 0.000 1.315 112 I HN 0.667 nan 8.210 nan 0.000 0.446 113 H N 5.699 124.744 119.070 -0.041 0.000 2.457 113 H HA 0.664 5.221 4.556 0.001 0.000 0.335 113 H C -1.628 173.703 175.328 0.005 0.000 1.115 113 H CA -0.622 55.408 56.048 -0.029 0.000 1.219 113 H CB 2.177 31.915 29.762 -0.040 0.000 1.471 113 H HN 0.358 nan 8.280 nan 0.000 0.491 114 V N 4.614 124.337 119.914 -0.320 0.000 2.501 114 V HA 0.077 4.198 4.120 0.001 0.000 0.277 114 V C -0.227 175.751 176.094 -0.194 0.000 1.004 114 V CA -0.603 61.569 62.300 -0.213 0.000 0.862 114 V CB 1.149 32.975 31.823 0.005 0.000 1.035 114 V HN 0.738 nan 8.190 nan 0.000 0.448 115 S N 5.802 121.349 115.700 -0.254 0.000 2.462 115 S HA 0.909 5.380 4.470 0.001 0.000 0.294 115 S C -0.640 174.032 174.600 0.121 0.000 1.144 115 S CA -0.410 57.774 58.200 -0.027 0.000 1.088 115 S CB 0.866 64.053 63.200 -0.022 0.000 1.009 115 S HN 0.689 nan 8.310 nan 0.000 0.484 116 L N 2.046 123.364 121.223 0.158 0.000 2.403 116 L HA 0.961 5.302 4.340 0.001 0.000 0.253 116 L C -1.375 175.567 176.870 0.119 0.000 1.045 116 L CA -0.838 54.087 54.840 0.141 0.000 0.845 116 L CB 1.923 44.063 42.059 0.135 0.000 1.447 116 L HN 0.502 nan 8.230 nan 0.000 0.411 117 D N 0.541 120.947 120.400 0.009 0.000 2.613 117 D HA 0.320 4.960 4.640 0.001 0.000 0.230 117 D C -1.236 174.953 176.300 -0.185 0.000 1.365 117 D CA -0.209 53.656 54.000 -0.225 0.000 0.976 117 D CB 1.185 41.832 40.800 -0.255 0.000 1.415 117 D HN 0.769 nan 8.370 nan 0.000 0.589 118 L N 3.632 124.736 121.223 -0.198 0.000 2.451 118 L HA 0.156 4.497 4.340 0.001 0.000 0.272 118 L C 1.487 178.277 176.870 -0.133 0.000 1.258 118 L CA -0.066 54.703 54.840 -0.118 0.000 1.132 118 L CB -0.331 41.675 42.059 -0.089 0.000 1.361 118 L HN 0.452 nan 8.230 nan 0.000 0.438 119 S N -0.505 115.133 115.700 -0.102 0.000 2.470 119 S HA 0.146 4.617 4.470 0.001 0.000 0.222 119 S C 1.560 176.134 174.600 -0.045 0.000 1.024 119 S CA 0.400 58.548 58.200 -0.088 0.000 0.931 119 S CB 0.630 63.796 63.200 -0.057 0.000 0.791 119 S HN 0.751 nan 8.310 nan 0.000 0.513 120 G N 1.404 110.186 108.800 -0.030 0.000 2.213 120 G HA2 -0.217 3.743 3.960 0.001 0.000 0.236 120 G HA3 -0.217 3.743 3.960 0.001 0.000 0.236 120 G C 0.044 174.942 174.900 -0.003 0.000 0.991 120 G CA -0.176 44.915 45.100 -0.016 0.000 0.629 120 G HN 0.623 nan 8.290 nan 0.000 0.517 121 R N 1.355 121.857 120.500 0.004 0.000 2.437 121 R HA 0.531 4.871 4.340 0.001 0.000 0.310 121 R C -2.806 173.517 176.300 0.038 0.000 0.955 121 R CA -1.899 54.214 56.100 0.021 0.000 0.851 121 R CB 2.450 32.765 30.300 0.025 0.000 1.161 121 R HN 0.146 nan 8.270 nan 0.000 0.446 122 P HA 0.113 nan 4.420 nan 0.000 0.286 122 P C -1.514 175.856 177.300 0.115 0.000 1.269 122 P CA -0.231 62.897 63.100 0.047 0.000 0.787 122 P CB 0.770 32.478 31.700 0.013 0.000 0.920 123 Y N 3.143 123.407 120.300 -0.060 0.000 2.480 123 Y HA 0.491 5.041 4.550 0.000 0.000 0.329 123 Y C -1.929 173.892 175.900 -0.132 0.000 1.127 123 Y CA -1.087 56.964 58.100 -0.081 0.000 1.037 123 Y CB 1.825 40.237 38.460 -0.079 0.000 1.320 123 Y HN 0.227 nan 8.280 nan 0.000 0.446 124 L N 5.513 126.305 121.223 -0.717 0.000 2.388 124 L HA 0.751 5.092 4.340 0.001 0.000 0.267 124 L C -0.494 176.064 176.870 -0.519 0.000 0.995 124 L CA -0.163 54.405 54.840 -0.454 0.000 0.864 124 L CB 1.296 43.195 42.059 -0.268 0.000 1.216 124 L HN 0.792 nan 8.230 nan 0.000 0.430 125 G N 3.649 112.349 108.800 -0.166 0.000 2.350 125 G HA2 0.330 4.290 3.960 0.001 0.000 0.306 125 G HA3 0.330 4.290 3.960 0.001 0.000 0.306 125 G C -1.649 173.345 174.900 0.157 0.000 1.094 125 G CA -0.174 45.028 45.100 0.170 0.000 0.953 125 G HN 0.559 nan 8.290 nan 0.000 0.420 126 Y N 2.510 122.798 120.300 -0.021 0.000 2.326 126 Y HA 0.426 4.976 4.550 0.001 0.000 0.329 126 Y C -0.477 175.424 175.900 0.001 0.000 0.973 126 Y CA -1.216 56.864 58.100 -0.035 0.000 1.162 126 Y CB 1.523 39.950 38.460 -0.055 0.000 1.147 126 Y HN 0.566 nan 8.280 nan 0.000 0.456 127 N N 6.427 124.996 118.700 -0.218 0.000 2.791 127 N HA 0.381 5.121 4.740 0.001 0.000 0.265 127 N C -2.039 173.320 175.510 -0.250 0.000 1.580 127 N CA -0.403 52.567 53.050 -0.133 0.000 0.809 127 N CB 1.216 39.682 38.487 -0.035 0.000 1.178 127 N HN 0.334 nan 8.380 nan 0.000 0.499 128 L N 1.168 122.171 121.223 -0.366 0.000 2.406 128 L HA 0.586 4.927 4.340 0.001 0.000 0.272 128 L C -0.521 176.289 176.870 -0.099 0.000 0.980 128 L CA -0.329 54.310 54.840 -0.336 0.000 0.831 128 L CB 1.632 43.265 42.059 -0.711 0.000 1.253 128 L HN 0.429 nan 8.230 nan 0.000 0.406 129 E N 5.537 125.715 120.200 -0.036 0.000 2.101 129 E HA 0.542 4.893 4.350 0.001 0.000 0.260 129 E C -0.644 175.975 176.600 0.032 0.000 0.897 129 E CA -0.342 56.068 56.400 0.018 0.000 0.744 129 E CB 0.811 30.520 29.700 0.014 0.000 1.140 129 E HN 0.591 nan 8.360 nan 0.000 0.419 130 I N 4.286 124.892 120.570 0.060 0.000 2.337 130 I HA 0.242 4.413 4.170 0.001 0.000 0.291 130 I C -1.127 175.018 176.117 0.047 0.000 1.046 130 I CA -1.798 59.541 61.300 0.065 0.000 1.324 130 I CB 2.089 40.147 38.000 0.096 0.000 1.409 130 I HN 0.490 nan 8.210 nan 0.000 0.494 131 P HA 0.002 nan 4.420 nan 0.000 0.236 131 P C 0.329 177.640 177.300 0.018 0.000 1.177 131 P CA 0.561 63.675 63.100 0.025 0.000 0.773 131 P CB -0.095 31.618 31.700 0.021 0.000 0.878 132 T N -3.990 110.575 114.554 0.017 0.000 2.950 132 T HA 0.364 4.715 4.350 0.001 0.000 0.288 132 T C 0.745 175.446 174.700 0.003 0.000 1.035 132 T CA -0.631 61.472 62.100 0.006 0.000 1.028 132 T CB 1.949 70.816 68.868 -0.002 0.000 1.109 132 T HN -0.156 nan 8.240 nan 0.000 0.514 133 Q N -0.499 119.296 119.800 -0.008 0.000 2.319 133 Q HA 0.310 4.651 4.340 0.001 0.000 0.202 133 Q C -0.125 175.854 176.000 -0.034 0.000 0.896 133 Q CA 0.127 55.920 55.803 -0.017 0.000 0.942 133 Q CB 0.428 29.156 28.738 -0.017 0.000 1.083 133 Q HN 0.436 nan 8.270 nan 0.000 0.510 134 R N -0.169 120.310 120.500 -0.035 0.000 2.572 134 R HA 0.208 4.548 4.340 0.001 0.000 0.273 134 R C -1.650 174.611 176.300 -0.066 0.000 1.168 134 R CA -0.332 55.738 56.100 -0.049 0.000 1.021 134 R CB 1.789 32.066 30.300 -0.039 0.000 1.249 134 R HN -0.048 nan 8.270 nan 0.000 0.423 135 V N 2.163 122.003 119.914 -0.123 0.000 2.370 135 V HA 0.886 5.007 4.120 0.001 0.000 0.279 135 V C 1.037 177.019 176.094 -0.188 0.000 1.029 135 V CA 0.362 62.526 62.300 -0.227 0.000 0.870 135 V CB 0.586 32.075 31.823 -0.556 0.000 0.984 135 V HN 0.972 nan 8.190 nan 0.000 0.451 136 G N 5.022 113.775 108.800 -0.078 0.000 2.602 136 G HA2 -0.337 3.624 3.960 0.001 0.000 0.310 136 G HA3 -0.337 3.624 3.960 0.001 0.000 0.310 136 G C 0.823 175.727 174.900 0.006 0.000 1.183 136 G CA 1.237 46.333 45.100 -0.006 0.000 0.979 136 G HN 2.193 nan 8.290 nan 0.000 0.545 137 T N -2.916 111.666 114.554 0.048 0.000 3.266 137 T HA 0.517 4.868 4.350 0.001 0.000 0.278 137 T C -0.106 174.644 174.700 0.084 0.000 1.010 137 T CA 0.607 62.736 62.100 0.047 0.000 0.909 137 T CB 0.235 69.133 68.868 0.049 0.000 1.122 137 T HN 1.063 nan 8.240 nan 0.000 0.536 138 Y N 2.220 122.474 120.300 -0.076 0.000 2.369 138 Y HA 0.445 4.995 4.550 0.001 0.000 0.337 138 Y C -0.092 175.755 175.900 -0.088 0.000 0.961 138 Y CA -1.682 56.375 58.100 -0.073 0.000 1.186 138 Y CB 0.683 39.083 38.460 -0.100 0.000 1.139 138 Y HN 0.125 nan 8.280 nan 0.000 0.494 139 D N 3.822 123.976 120.400 -0.410 0.000 2.586 139 D HA -0.092 4.549 4.640 0.001 0.000 0.234 139 D C 0.823 176.877 176.300 -0.411 0.000 1.132 139 D CA 0.868 54.664 54.000 -0.340 0.000 0.860 139 D CB 1.439 42.075 40.800 -0.274 0.000 1.159 139 D HN 0.782 nan 8.370 nan 0.000 0.490 140 T N 3.394 117.853 114.554 -0.158 0.000 3.072 140 T HA -0.107 4.244 4.350 0.001 0.000 0.266 140 T C 1.705 176.409 174.700 0.006 0.000 1.127 140 T CA 0.811 62.891 62.100 -0.034 0.000 1.107 140 T CB 0.130 69.007 68.868 0.014 0.000 0.910 140 T HN 0.448 nan 8.240 nan 0.000 0.513 141 Q N -0.140 119.632 119.800 -0.046 0.000 2.311 141 Q HA 0.070 4.411 4.340 0.001 0.000 0.203 141 Q C 1.537 177.534 176.000 -0.005 0.000 0.954 141 Q CA 0.604 56.406 55.803 -0.002 0.000 0.885 141 Q CB 0.028 28.767 28.738 0.002 0.000 0.963 141 Q HN 0.335 nan 8.270 nan 0.000 0.471 142 L N -0.562 120.603 121.223 -0.097 0.000 2.376 142 L HA -0.104 4.237 4.340 0.001 0.000 0.219 142 L C 1.918 178.866 176.870 0.129 0.000 1.133 142 L CA 0.960 55.755 54.840 -0.074 0.000 0.816 142 L CB -0.463 41.391 42.059 -0.342 0.000 0.933 142 L HN 0.057 nan 8.230 nan 0.000 0.449 143 V N -0.555 119.487 119.914 0.213 0.000 2.295 143 V HA -0.310 3.810 4.120 0.001 0.000 0.246 143 V C 2.522 178.757 176.094 0.236 0.000 1.049 143 V CA 1.904 64.404 62.300 0.333 0.000 1.024 143 V CB -0.442 31.653 31.823 0.454 0.000 0.648 143 V HN 0.520 nan 8.190 nan 0.000 0.447 144 E N -0.554 119.614 120.200 -0.052 0.000 2.051 144 E HA -0.298 4.052 4.350 0.001 0.000 0.192 144 E C 2.348 178.850 176.600 -0.164 0.000 0.991 144 E CA 1.371 57.436 56.400 -0.558 0.000 0.799 144 E CB -0.190 28.982 29.700 -0.879 0.000 0.748 144 E HN 0.678 nan 8.360 nan 0.000 0.449 145 H N -0.376 118.606 119.070 -0.146 0.000 2.456 145 H HA -0.143 4.414 4.556 0.001 0.000 0.296 145 H C 1.699 176.972 175.328 -0.092 0.000 1.079 145 H CA 1.426 57.402 56.048 -0.121 0.000 1.322 145 H CB -0.369 29.306 29.762 -0.146 0.000 1.388 145 H HN 0.291 nan 8.280 nan 0.000 0.538 146 F N -0.286 119.639 119.950 -0.043 0.000 2.084 146 F HA -0.126 4.401 4.527 0.000 0.000 0.296 146 F C 1.967 177.625 175.800 -0.235 0.000 1.111 146 F CA 1.297 59.191 58.000 -0.176 0.000 1.224 146 F CB -0.706 38.157 39.000 -0.228 0.000 0.991 146 F HN 0.039 nan 8.300 nan 0.000 0.471 147 F N 0.238 120.265 119.950 0.128 0.000 2.293 147 F HA -0.158 4.370 4.527 0.001 0.000 0.300 147 F C 2.466 178.164 175.800 -0.171 0.000 1.086 147 F CA 1.025 58.971 58.000 -0.091 0.000 1.375 147 F CB -0.453 38.479 39.000 -0.112 0.000 1.045 147 F HN 0.105 nan 8.300 nan 0.000 0.516 148 Q N 0.172 119.975 119.800 0.005 0.000 2.123 148 Q HA -0.102 4.238 4.340 0.001 0.000 0.199 148 Q C 2.071 178.033 176.000 -0.063 0.000 0.966 148 Q CA 1.886 57.651 55.803 -0.064 0.000 0.845 148 Q CB -0.266 28.399 28.738 -0.122 0.000 0.907 148 Q HN 0.165 nan 8.270 nan 0.000 0.439 149 S N -0.028 115.634 115.700 -0.064 0.000 2.348 149 S HA -0.014 4.457 4.470 0.001 0.000 0.219 149 S C 1.701 176.201 174.600 -0.167 0.000 1.033 149 S CA 0.733 58.877 58.200 -0.094 0.000 0.974 149 S CB -0.428 62.695 63.200 -0.129 0.000 0.868 149 S HN 0.494 nan 8.310 nan 0.000 0.459 150 L N 1.612 122.658 121.223 -0.296 0.000 2.197 150 L HA -0.123 4.218 4.340 0.001 0.000 0.215 150 L C 1.878 178.692 176.870 -0.094 0.000 1.095 150 L CA 1.109 55.796 54.840 -0.255 0.000 0.764 150 L CB -0.110 41.715 42.059 -0.389 0.000 0.897 150 L HN 0.140 nan 8.230 nan 0.000 0.436 151 V N -0.654 119.219 119.914 -0.068 0.000 2.599 151 V HA -0.120 4.000 4.120 0.001 0.000 0.245 151 V C 2.109 178.183 176.094 -0.033 0.000 1.046 151 V CA 1.246 63.529 62.300 -0.029 0.000 1.065 151 V CB -0.410 31.393 31.823 -0.034 0.000 0.703 151 V HN 0.459 nan 8.190 nan 0.000 0.464 152 N N 0.870 119.542 118.700 -0.048 0.000 2.149 152 N HA -0.149 4.591 4.740 0.001 0.000 0.188 152 N C 1.974 177.466 175.510 -0.030 0.000 1.019 152 N CA 2.189 55.216 53.050 -0.037 0.000 0.857 152 N CB -0.376 38.087 38.487 -0.039 0.000 0.997 152 N HN 0.692 nan 8.380 nan 0.000 0.426 153 T N -3.970 110.561 114.554 -0.039 0.000 3.040 153 T HA 0.127 4.478 4.350 0.001 0.000 0.252 153 T C 1.907 176.591 174.700 -0.027 0.000 1.064 153 T CA 0.703 62.784 62.100 -0.033 0.000 1.110 153 T CB -0.224 68.618 68.868 -0.042 0.000 0.921 153 T HN 0.018 nan 8.240 nan 0.000 0.480 154 S N 1.148 116.831 115.700 -0.027 0.000 2.419 154 S HA 0.202 4.672 4.470 0.001 0.000 0.233 154 S C 1.689 176.283 174.600 -0.010 0.000 1.016 154 S CA 1.145 59.336 58.200 -0.015 0.000 0.974 154 S CB -1.326 61.874 63.200 0.001 0.000 0.786 154 S HN 1.366 nan 8.310 nan 0.000 0.492 155 G N 1.467 110.262 108.800 -0.009 0.000 2.333 155 G HA2 -0.267 3.693 3.960 0.001 0.000 0.296 155 G HA3 -0.267 3.693 3.960 0.001 0.000 0.296 155 G C -0.364 174.535 174.900 -0.002 0.000 1.059 155 G CA 0.689 45.787 45.100 -0.005 0.000 1.050 155 G HN 0.615 nan 8.290 nan 0.000 0.508 156 M N 0.515 120.120 119.600 0.009 0.000 2.535 156 M HA 0.608 5.088 4.480 0.001 0.000 0.314 156 M C -0.312 176.003 176.300 0.024 0.000 1.153 156 M CA -0.548 54.763 55.300 0.017 0.000 0.924 156 M CB 1.809 34.439 32.600 0.049 0.000 1.710 156 M HN 0.084 nan 8.290 nan 0.000 0.451 157 T N 4.888 119.454 114.554 0.020 0.000 2.758 157 T HA 0.636 4.987 4.350 0.001 0.000 0.285 157 T C -1.250 173.444 174.700 -0.009 0.000 0.981 157 T CA -0.486 61.628 62.100 0.023 0.000 0.965 157 T CB 0.844 69.735 68.868 0.038 0.000 0.927 157 T HN 0.531 nan 8.240 nan 0.000 0.448 158 L N 4.620 125.778 121.223 -0.107 0.000 2.528 158 L HA 0.402 4.742 4.340 0.001 0.000 0.267 158 L C -1.339 175.367 176.870 -0.272 0.000 0.961 158 L CA -0.429 54.346 54.840 -0.109 0.000 0.866 158 L CB 1.167 43.195 42.059 -0.052 0.000 1.248 158 L HN 0.646 nan 8.230 nan 0.000 0.404 159 H N 6.372 125.463 119.070 0.035 0.000 2.459 159 H HA 0.557 5.114 4.556 0.001 0.000 0.332 159 H C -0.774 174.489 175.328 -0.108 0.000 1.094 159 H CA -0.413 55.636 56.048 0.002 0.000 1.224 159 H CB 2.205 31.979 29.762 0.020 0.000 1.449 159 H HN 0.524 nan 8.280 nan 0.000 0.484 160 I N 4.213 124.767 120.570 -0.027 0.000 2.420 160 I HA 0.278 4.449 4.170 0.001 0.000 0.282 160 I C -0.012 176.026 176.117 -0.132 0.000 1.019 160 I CA -0.396 60.810 61.300 -0.156 0.000 1.130 160 I CB 0.981 38.797 38.000 -0.306 0.000 1.262 160 I HN 0.281 nan 8.210 nan 0.000 0.454 161 R N 5.153 125.612 120.500 -0.067 0.000 2.338 161 R HA 0.369 4.709 4.340 0.001 0.000 0.317 161 R C -0.498 175.784 176.300 -0.029 0.000 0.968 161 R CA -0.696 55.391 56.100 -0.021 0.000 0.849 161 R CB 2.129 32.478 30.300 0.081 0.000 1.128 161 R HN 0.552 nan 8.270 nan 0.000 0.448 162 Q N 3.494 123.255 119.800 -0.065 0.000 2.294 162 Q HA 0.146 4.487 4.340 0.001 0.000 0.257 162 Q C 0.205 176.194 176.000 -0.018 0.000 0.955 162 Q CA -0.095 55.680 55.803 -0.046 0.000 0.936 162 Q CB 0.873 29.570 28.738 -0.067 0.000 1.188 162 Q HN 0.675 nan 8.270 nan 0.000 0.420 163 L N 2.430 123.649 121.223 -0.008 0.000 2.515 163 L HA 0.519 4.860 4.340 0.001 0.000 0.223 163 L C 0.333 177.199 176.870 -0.006 0.000 1.079 163 L CA 0.031 54.865 54.840 -0.011 0.000 0.857 163 L CB 0.501 42.548 42.059 -0.020 0.000 1.050 163 L HN 0.622 nan 8.230 nan 0.000 0.476 164 A N -0.452 122.369 122.820 0.002 0.000 2.601 164 A HA 0.764 5.084 4.320 0.001 0.000 0.291 164 A C -0.797 176.804 177.584 0.028 0.000 1.075 164 A CA 0.033 52.077 52.037 0.013 0.000 0.671 164 A CB 1.317 20.325 19.000 0.013 0.000 1.277 164 A HN 0.069 nan 8.150 nan 0.000 0.417 165 G N -0.305 108.519 108.800 0.041 0.000 2.249 165 G HA2 0.442 4.402 3.960 0.001 0.000 0.252 165 G HA3 0.442 4.402 3.960 0.001 0.000 0.252 165 G C -0.621 174.314 174.900 0.059 0.000 1.697 165 G CA 0.308 45.447 45.100 0.065 0.000 0.916 165 G HN 0.739 nan 8.290 nan 0.000 0.725 166 E N 0.347 120.591 120.200 0.073 0.000 2.419 166 E HA 0.119 4.469 4.350 0.001 0.000 0.197 166 E C 1.113 177.739 176.600 0.042 0.000 0.920 166 E CA -0.429 56.001 56.400 0.050 0.000 1.085 166 E CB 0.253 29.979 29.700 0.043 0.000 1.084 166 E HN 0.404 nan 8.360 nan 0.000 0.490 167 N N 0.949 119.671 118.700 0.036 0.000 2.468 167 N HA -0.002 4.739 4.740 0.001 0.000 0.265 167 N C 0.358 175.895 175.510 0.045 0.000 1.199 167 N CA 0.141 53.172 53.050 -0.033 0.000 0.928 167 N CB 1.226 39.544 38.487 -0.283 0.000 1.059 167 N HN 0.003 nan 8.380 nan 0.000 0.467 168 S N 2.678 118.409 115.700 0.052 0.000 2.345 168 S HA -0.179 4.291 4.470 0.001 0.000 0.220 168 S C 1.496 176.203 174.600 0.179 0.000 1.031 168 S CA 0.936 59.194 58.200 0.097 0.000 0.996 168 S CB -0.531 62.704 63.200 0.058 0.000 0.882 168 S HN 0.764 nan 8.310 nan 0.000 0.445 169 H N 1.110 120.237 119.070 0.096 0.000 2.289 169 H HA -0.174 4.382 4.556 0.001 0.000 0.294 169 H C 1.940 177.470 175.328 0.338 0.000 1.095 169 H CA 2.413 58.613 56.048 0.253 0.000 1.256 169 H CB -0.530 29.351 29.762 0.199 0.000 1.359 169 H HN 0.608 nan 8.280 nan 0.000 0.487 170 H N -0.967 118.213 119.070 0.184 0.000 2.352 170 H HA -0.113 4.443 4.556 0.001 0.000 0.299 170 H C 2.538 177.912 175.328 0.077 0.000 1.097 170 H CA 0.996 57.106 56.048 0.102 0.000 1.311 170 H CB 0.055 29.885 29.762 0.113 0.000 1.377 170 H HN 0.335 nan 8.280 nan 0.000 0.504 171 I N 0.533 121.242 120.570 0.231 0.000 2.179 171 I HA -0.276 3.894 4.170 0.001 0.000 0.242 171 I C 2.147 178.361 176.117 0.161 0.000 1.088 171 I CA 1.316 62.709 61.300 0.155 0.000 1.357 171 I CB -0.136 37.938 38.000 0.124 0.000 1.051 171 I HN 0.214 nan 8.210 nan 0.000 0.409 172 I N 0.265 120.967 120.570 0.219 0.000 2.286 172 I HA -0.258 3.913 4.170 0.001 0.000 0.245 172 I C 2.555 178.870 176.117 0.330 0.000 1.104 172 I CA 1.307 62.798 61.300 0.319 0.000 1.397 172 I CB -0.387 37.871 38.000 0.431 0.000 1.072 172 I HN 0.239 nan 8.210 nan 0.000 0.417 173 E N 1.428 121.724 120.200 0.160 0.000 2.150 173 E HA -0.202 4.148 4.350 0.001 0.000 0.193 173 E C 2.236 178.875 176.600 0.065 0.000 0.985 173 E CA 1.122 57.543 56.400 0.035 0.000 0.814 173 E CB 0.027 29.637 29.700 -0.149 0.000 0.752 173 E HN 0.488 nan 8.360 nan 0.000 0.466 174 A N 0.045 122.911 122.820 0.076 0.000 1.968 174 A HA -0.100 4.221 4.320 0.001 0.000 0.217 174 A C 2.311 179.943 177.584 0.080 0.000 1.169 174 A CA 1.618 53.687 52.037 0.052 0.000 0.638 174 A CB -0.652 18.377 19.000 0.047 0.000 0.812 174 A HN 0.292 nan 8.150 nan 0.000 0.446 175 T N -0.757 113.860 114.554 0.104 0.000 2.746 175 T HA -0.089 4.261 4.350 0.001 0.000 0.267 175 T C 1.465 176.211 174.700 0.077 0.000 1.039 175 T CA 1.489 63.610 62.100 0.034 0.000 1.142 175 T CB -0.399 68.462 68.868 -0.012 0.000 0.866 175 T HN 0.437 nan 8.240 nan 0.000 0.444 176 F N 1.168 121.211 119.950 0.156 0.000 2.325 176 F HA 0.113 4.641 4.527 0.001 0.000 0.299 176 F C 2.360 178.227 175.800 0.110 0.000 1.090 176 F CA 0.780 58.906 58.000 0.210 0.000 1.392 176 F CB -0.067 38.973 39.000 0.066 0.000 1.053 176 F HN 0.026 nan 8.300 nan 0.000 0.521 177 K N -0.234 120.233 120.400 0.110 0.000 2.062 177 K HA -0.039 4.282 4.320 0.001 0.000 0.205 177 K C 2.271 178.907 176.600 0.060 0.000 1.051 177 K CA 1.069 57.273 56.287 -0.138 0.000 0.941 177 K CB -0.300 32.003 32.500 -0.328 0.000 0.719 177 K HN 0.176 nan 8.250 nan 0.000 0.440 178 A N 0.654 123.566 122.820 0.153 0.000 1.968 178 A HA -0.122 4.199 4.320 0.001 0.000 0.217 178 A C 1.898 179.627 177.584 0.243 0.000 1.169 178 A CA 0.811 52.998 52.037 0.251 0.000 0.638 178 A CB -0.522 18.604 19.000 0.210 0.000 0.812 178 A HN 0.340 nan 8.150 nan 0.000 0.446 179 F N 1.338 121.325 119.950 0.061 0.000 2.102 179 F HA -0.048 4.480 4.527 0.001 0.000 0.298 179 F C 2.444 178.340 175.800 0.161 0.000 1.105 179 F CA 0.916 58.951 58.000 0.059 0.000 1.239 179 F CB -0.719 38.296 39.000 0.025 0.000 0.991 179 F HN 0.243 nan 8.300 nan 0.000 0.474 180 A N 0.691 123.574 122.820 0.104 0.000 1.865 180 A HA -0.203 4.117 4.320 0.001 0.000 0.217 180 A C 2.387 179.990 177.584 0.031 0.000 1.191 180 A CA 1.857 53.949 52.037 0.092 0.000 0.623 180 A CB -0.807 18.324 19.000 0.217 0.000 0.826 180 A HN 0.444 nan 8.150 nan 0.000 0.444 181 R N -0.871 119.627 120.500 -0.003 0.000 2.235 181 R HA 0.047 4.387 4.340 0.001 0.000 0.213 181 R C 2.143 178.377 176.300 -0.110 0.000 1.059 181 R CA 0.855 56.863 56.100 -0.153 0.000 0.997 181 R CB -0.233 29.826 30.300 -0.402 0.000 0.884 181 R HN 0.538 nan 8.270 nan 0.000 0.462 182 A N 0.432 123.259 122.820 0.013 0.000 1.984 182 A HA 0.037 4.358 4.320 0.001 0.000 0.214 182 A C 1.949 179.545 177.584 0.020 0.000 1.173 182 A CA 0.228 52.307 52.037 0.070 0.000 0.673 182 A CB -0.130 18.958 19.000 0.146 0.000 0.830 182 A HN 0.205 nan 8.150 nan 0.000 0.453 183 L N -0.499 120.686 121.223 -0.063 0.000 2.093 183 L HA -0.140 4.200 4.340 0.001 0.000 0.208 183 L C 2.736 179.707 176.870 0.168 0.000 1.085 183 L CA 1.625 56.438 54.840 -0.044 0.000 0.755 183 L CB -0.365 41.537 42.059 -0.262 0.000 0.904 183 L HN 0.525 nan 8.230 nan 0.000 0.435 184 R N -0.209 120.395 120.500 0.174 0.000 2.096 184 R HA -0.276 4.065 4.340 0.001 0.000 0.240 184 R C 2.256 178.570 176.300 0.023 0.000 1.139 184 R CA 2.144 58.267 56.100 0.037 0.000 0.952 184 R CB -0.299 29.884 30.300 -0.195 0.000 0.854 184 R HN 0.447 nan 8.270 nan 0.000 0.436 185 Q N -0.713 119.094 119.800 0.012 0.000 2.167 185 Q HA -0.109 4.232 4.340 0.001 0.000 0.202 185 Q C 1.697 177.731 176.000 0.056 0.000 0.970 185 Q CA 1.539 57.358 55.803 0.027 0.000 0.855 185 Q CB 0.036 28.804 28.738 0.050 0.000 0.911 185 Q HN 0.510 nan 8.270 nan 0.000 0.438 186 A N -0.274 122.583 122.820 0.062 0.000 2.030 186 A HA -0.053 4.267 4.320 0.001 0.000 0.215 186 A C 2.009 179.616 177.584 0.039 0.000 1.164 186 A CA 1.252 53.320 52.037 0.052 0.000 0.697 186 A CB -0.256 18.762 19.000 0.031 0.000 0.827 186 A HN 0.538 nan 8.150 nan 0.000 0.457 187 T N -2.448 112.142 114.554 0.060 0.000 3.051 187 T HA 0.146 4.497 4.350 0.001 0.000 0.255 187 T C 0.718 175.452 174.700 0.057 0.000 1.085 187 T CA 0.183 62.322 62.100 0.064 0.000 1.109 187 T CB -0.128 68.811 68.868 0.117 0.000 0.921 187 T HN 0.468 nan 8.240 nan 0.000 0.488 188 E N 2.144 122.372 120.200 0.048 0.000 2.428 188 E HA 0.248 4.599 4.350 0.001 0.000 0.257 188 E C -0.192 176.425 176.600 0.028 0.000 1.197 188 E CA -0.061 56.355 56.400 0.027 0.000 0.974 188 E CB 0.537 30.242 29.700 0.008 0.000 0.976 188 E HN 0.464 nan 8.360 nan 0.000 0.463 189 T N -0.216 114.350 114.554 0.021 0.000 2.875 189 T HA 0.203 4.554 4.350 0.001 0.000 0.284 189 T C -0.411 174.304 174.700 0.024 0.000 0.995 189 T CA -1.049 61.065 62.100 0.022 0.000 1.060 189 T CB 1.266 70.143 68.868 0.016 0.000 0.967 189 T HN 0.311 nan 8.240 nan 0.000 0.476 190 D N 2.336 122.754 120.400 0.030 0.000 2.233 190 D HA 0.320 4.961 4.640 0.001 0.000 0.240 190 D C -2.396 173.919 176.300 0.025 0.000 1.074 190 D CA -2.464 51.556 54.000 0.032 0.000 0.838 190 D CB 1.062 41.889 40.800 0.045 0.000 1.124 190 D HN 0.188 nan 8.370 nan 0.000 0.475 191 P HA 0.254 nan 4.420 nan 0.000 0.262 191 P C -0.120 177.191 177.300 0.018 0.000 1.455 191 P CA 0.103 63.213 63.100 0.017 0.000 1.217 191 P CB -0.258 31.450 31.700 0.013 0.000 1.625 192 R N 0.000 120.512 120.500 0.019 0.000 2.786 192 R HA 0.000 4.341 4.340 0.001 0.000 0.208 192 R CA 0.000 56.113 56.100 0.021 0.000 0.921 192 R CB 0.000 30.315 30.300 0.025 0.000 0.687 192 R HN 0.000 nan 8.270 nan 0.000 0.535