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 1bvo_1_A DATA FIRST_RESID 48 DATA SEQUENCE PYVEITEQPH PKALRFRYEC EGRSAGSIPG VNTTAEQKTF PSIQVHGYRG DATA SEQUENCE RAVVVVSCVT KEGPEHKPHP HNLVGKEGCK KGVCTVEINS TTMSYTFNNL DATA SEQUENCE GIQCVKKKDV EEALRLRQEI RVDPFRTGFG HAKEPGSIDL NAVRLCFQVF DATA SEQUENCE LEGQQRGRFT EPLTPVVSDI IYDKK 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 48 P HA 0.000 nan 4.420 nan 0.000 0.216 48 P C 0.000 177.418 177.300 0.196 0.000 1.155 48 P CA 0.000 63.181 63.100 0.134 0.000 0.800 48 P CB 0.000 31.727 31.700 0.045 0.000 0.726 49 Y N -0.683 119.662 120.300 0.075 0.000 2.656 49 Y HA 0.723 5.273 4.550 0.000 0.000 0.334 49 Y C -1.721 174.234 175.900 0.092 0.000 1.179 49 Y CA -1.275 56.859 58.100 0.057 0.000 1.050 49 Y CB 0.641 39.135 38.460 0.057 0.000 1.308 49 Y HN 0.118 nan 8.280 nan 0.000 0.456 50 V N 1.663 121.659 119.914 0.137 0.000 2.483 50 V HA 0.467 4.587 4.120 0.000 0.000 0.295 50 V C -0.458 175.738 176.094 0.171 0.000 1.035 50 V CA -0.782 61.532 62.300 0.024 0.000 0.896 50 V CB 1.453 33.276 31.823 -0.000 0.000 0.986 50 V HN 0.829 nan 8.190 nan 0.000 0.447 51 E N 3.530 123.784 120.200 0.090 0.000 2.183 51 E HA 0.475 4.825 4.350 0.000 0.000 0.271 51 E C -1.093 175.519 176.600 0.021 0.000 0.919 51 E CA -0.765 55.741 56.400 0.177 0.000 0.781 51 E CB 1.681 31.576 29.700 0.326 0.000 1.140 51 E HN 0.680 nan 8.360 nan 0.000 0.402 52 I N 5.435 126.013 120.570 0.013 0.000 2.241 52 I HA 0.015 4.185 4.170 0.000 0.000 0.294 52 I C 1.631 177.745 176.117 -0.005 0.000 1.145 52 I CA -0.077 61.184 61.300 -0.066 0.000 1.261 52 I CB 0.376 38.349 38.000 -0.046 0.000 1.475 52 I HN 0.669 nan 8.210 nan 0.000 0.533 53 T N 1.358 115.907 114.554 -0.008 0.000 2.915 53 T HA -0.140 4.210 4.350 0.000 0.000 0.269 53 T C 0.648 175.365 174.700 0.028 0.000 1.071 53 T CA 0.799 62.911 62.100 0.021 0.000 1.132 53 T CB 0.023 68.900 68.868 0.014 0.000 0.878 53 T HN 0.566 nan 8.240 nan 0.000 0.479 54 E N 0.663 120.883 120.200 0.033 0.000 2.281 54 E HA 0.266 4.616 4.350 0.000 0.000 0.266 54 E C -1.045 175.597 176.600 0.071 0.000 0.893 54 E CA -0.691 55.741 56.400 0.054 0.000 0.798 54 E CB 1.128 30.869 29.700 0.067 0.000 1.245 54 E HN 0.110 nan 8.360 nan 0.000 0.410 55 Q N 4.550 124.386 119.800 0.061 0.000 2.299 55 Q HA 0.307 4.647 4.340 0.000 0.000 0.246 55 Q C -2.069 173.984 176.000 0.088 0.000 0.935 55 Q CA -1.931 53.913 55.803 0.070 0.000 0.887 55 Q CB 1.118 29.879 28.738 0.039 0.000 1.223 55 Q HN 0.525 nan 8.270 nan 0.000 0.439 56 P HA -0.034 nan 4.420 nan 0.000 0.268 56 P C -0.605 176.755 177.300 0.101 0.000 1.204 56 P CA 0.129 63.303 63.100 0.122 0.000 0.768 56 P CB 0.344 32.105 31.700 0.103 0.000 0.842 57 H N 6.064 125.168 119.070 0.057 0.000 2.929 57 H HA 0.053 4.609 4.556 0.000 0.000 0.317 57 H C -0.931 174.435 175.328 0.062 0.000 1.031 57 H CA -0.977 55.102 56.048 0.051 0.000 1.466 57 H CB 0.604 30.391 29.762 0.042 0.000 1.482 57 H HN 0.301 nan 8.280 nan 0.000 0.561 58 P HA -0.079 nan 4.420 nan 0.000 0.230 58 P C -0.303 177.159 177.300 0.270 0.000 1.158 58 P CA 1.040 64.181 63.100 0.068 0.000 0.769 58 P CB 0.516 32.226 31.700 0.016 0.000 0.807 59 K N -0.543 120.140 120.400 0.472 0.000 3.439 59 K HA 0.425 4.745 4.320 0.000 0.000 0.170 59 K C -0.138 176.614 176.600 0.253 0.000 1.035 59 K CA -0.111 56.388 56.287 0.354 0.000 0.794 59 K CB 1.070 33.742 32.500 0.288 0.000 0.795 59 K HN -0.050 nan 8.250 nan 0.000 0.519 60 A N 0.550 123.475 122.820 0.175 0.000 2.624 60 A HA 0.326 4.646 4.320 0.000 0.000 0.287 60 A C -0.562 177.035 177.584 0.022 0.000 1.087 60 A CA -0.110 51.887 52.037 -0.066 0.000 0.964 60 A CB 0.493 19.246 19.000 -0.412 0.000 1.231 60 A HN 0.197 nan 8.150 nan 0.000 0.551 61 L N -0.147 121.142 121.223 0.109 0.000 2.526 61 L HA 0.619 4.959 4.340 0.000 0.000 0.263 61 L C -0.593 176.386 176.870 0.181 0.000 0.943 61 L CA -0.516 54.409 54.840 0.142 0.000 0.859 61 L CB 1.800 43.967 42.059 0.180 0.000 1.313 61 L HN 0.327 nan 8.230 nan 0.000 0.406 62 R N 3.983 124.559 120.500 0.128 0.000 2.390 62 R HA 0.549 4.889 4.340 0.000 0.000 0.291 62 R C -1.209 175.250 176.300 0.265 0.000 1.070 62 R CA -0.151 56.008 56.100 0.099 0.000 1.014 62 R CB 0.483 30.814 30.300 0.053 0.000 1.007 62 R HN 0.382 nan 8.270 nan 0.000 0.466 63 F N 3.162 123.079 119.950 -0.055 0.000 2.429 63 F HA 0.425 4.952 4.527 0.000 0.000 0.348 63 F C 0.764 176.469 175.800 -0.157 0.000 1.109 63 F CA -0.524 57.390 58.000 -0.143 0.000 1.232 63 F CB 0.652 39.512 39.000 -0.234 0.000 1.157 63 F HN 0.395 nan 8.300 nan 0.000 0.564 64 R N 2.126 122.631 120.500 0.009 0.000 2.711 64 R HA 0.366 4.706 4.340 0.000 0.000 0.284 64 R C -1.198 175.051 176.300 -0.085 0.000 0.968 64 R CA -0.937 55.168 56.100 0.010 0.000 0.924 64 R CB 1.741 32.072 30.300 0.051 0.000 1.162 64 R HN 0.456 nan 8.270 nan 0.000 0.465 65 Y N 0.739 121.044 120.300 0.009 0.000 2.301 65 Y HA 0.010 4.560 4.550 0.000 0.000 0.328 65 Y C 1.960 177.860 175.900 -0.001 0.000 1.242 65 Y CA -0.104 57.996 58.100 -0.000 0.000 1.323 65 Y CB 0.740 39.209 38.460 0.015 0.000 1.266 65 Y HN 0.684 nan 8.280 nan 0.000 0.527 66 E N 0.639 120.930 120.200 0.151 0.000 2.130 66 E HA -0.253 4.097 4.350 0.000 0.000 0.196 66 E C 1.901 178.554 176.600 0.089 0.000 0.998 66 E CA 1.858 58.310 56.400 0.087 0.000 0.806 66 E CB -0.102 29.640 29.700 0.070 0.000 0.738 66 E HN 0.891 nan 8.360 nan 0.000 0.459 67 C N 0.027 119.396 119.300 0.115 0.000 2.430 67 C HA 0.016 4.476 4.460 0.000 0.000 0.288 67 C C 1.992 177.018 174.990 0.061 0.000 1.448 67 C CA 0.425 59.483 59.018 0.067 0.000 1.784 67 C CB -0.834 26.926 27.740 0.032 0.000 1.776 67 C HN 0.337 nan 8.230 nan 0.000 0.547 68 E N 0.655 120.910 120.200 0.092 0.000 2.442 68 E HA 0.200 4.551 4.350 0.000 0.000 0.195 68 E C 1.619 178.250 176.600 0.052 0.000 1.030 68 E CA 0.344 56.788 56.400 0.075 0.000 0.869 68 E CB -0.160 29.603 29.700 0.106 0.000 0.857 68 E HN 0.801 nan 8.360 nan 0.000 0.505 69 G N 2.541 111.369 108.800 0.046 0.000 2.386 69 G HA2 -0.322 3.638 3.960 0.000 0.000 0.295 69 G HA3 -0.322 3.638 3.960 0.000 0.000 0.295 69 G C -0.040 174.877 174.900 0.029 0.000 0.979 69 G CA 0.800 45.919 45.100 0.032 0.000 1.193 69 G HN 0.125 nan 8.290 nan 0.000 0.508 70 R N -1.132 119.386 120.500 0.030 0.000 3.084 70 R HA 0.643 4.983 4.340 0.000 0.000 0.234 70 R C 1.142 177.454 176.300 0.019 0.000 1.433 70 R CA -0.272 55.844 56.100 0.027 0.000 1.053 70 R CB 0.677 30.997 30.300 0.034 0.000 1.449 70 R HN 0.145 nan 8.270 nan 0.000 0.505 71 S N 0.154 115.865 115.700 0.019 0.000 2.556 71 S HA 0.138 4.608 4.470 0.000 0.000 0.216 71 S C 1.015 175.621 174.600 0.011 0.000 0.970 71 S CA 0.288 58.496 58.200 0.013 0.000 0.912 71 S CB 0.903 64.113 63.200 0.016 0.000 0.790 71 S HN 0.764 nan 8.310 nan 0.000 0.504 72 A N 0.576 123.406 122.820 0.015 0.000 4.159 72 A HA 0.011 4.331 4.320 0.000 0.000 0.263 72 A C 1.497 179.099 177.584 0.030 0.000 0.889 72 A CA 1.199 53.244 52.037 0.013 0.000 1.227 72 A CB -2.063 16.924 19.000 -0.022 0.000 1.051 72 A HN 1.977 nan 8.150 nan 0.000 0.820 73 G N -2.842 105.980 108.800 0.035 0.000 2.508 73 G HA2 0.349 4.309 3.960 0.000 0.000 0.220 73 G HA3 0.349 4.309 3.960 0.000 0.000 0.220 73 G C -0.140 174.800 174.900 0.067 0.000 1.287 73 G CA 0.207 45.340 45.100 0.056 0.000 0.916 73 G HN 2.102 nan 8.290 nan 0.000 0.574 74 S N -0.756 115.011 115.700 0.112 0.000 2.536 74 S HA 0.619 5.089 4.470 0.000 0.000 0.271 74 S C -0.227 174.499 174.600 0.211 0.000 1.134 74 S CA -0.539 57.759 58.200 0.163 0.000 0.897 74 S CB 1.711 65.041 63.200 0.216 0.000 1.094 74 S HN 0.760 nan 8.310 nan 0.000 0.473 75 I N 4.974 125.674 120.570 0.217 0.000 2.379 75 I HA 0.234 4.404 4.170 0.000 0.000 0.290 75 I C -1.778 174.498 176.117 0.265 0.000 1.063 75 I CA -1.745 59.676 61.300 0.202 0.000 1.351 75 I CB 0.862 38.956 38.000 0.157 0.000 1.410 75 I HN 0.358 nan 8.210 nan 0.000 0.505 76 P HA 0.144 nan 4.420 nan 0.000 0.275 76 P C -0.039 177.311 177.300 0.084 0.000 1.266 76 P CA -0.268 62.833 63.100 0.001 0.000 0.793 76 P CB 0.713 32.357 31.700 -0.092 0.000 1.074 77 G N -0.999 107.802 108.800 0.002 0.000 2.502 77 G HA2 0.362 4.322 3.960 0.000 0.000 0.305 77 G HA3 0.362 4.322 3.960 0.000 0.000 0.305 77 G C 1.190 176.159 174.900 0.115 0.000 1.190 77 G CA -0.681 44.466 45.100 0.077 0.000 0.933 77 G HN 0.261 nan 8.290 nan 0.000 0.503 78 V N 0.408 120.378 119.914 0.093 0.000 2.380 78 V HA -0.203 3.917 4.120 0.000 0.000 0.251 78 V C 1.868 178.022 176.094 0.100 0.000 1.063 78 V CA 1.709 64.048 62.300 0.065 0.000 1.055 78 V CB -0.529 31.291 31.823 -0.005 0.000 0.657 78 V HN 0.638 nan 8.190 nan 0.000 0.455 79 N N -0.573 118.160 118.700 0.054 0.000 2.383 79 N HA 0.029 4.769 4.740 0.000 0.000 0.192 79 N C 0.817 176.330 175.510 0.006 0.000 1.141 79 N CA 0.295 53.364 53.050 0.032 0.000 0.851 79 N CB 0.042 38.538 38.487 0.014 0.000 0.976 79 N HN 0.453 nan 8.380 nan 0.000 0.465 80 T N 0.958 115.508 114.554 -0.006 0.000 2.849 80 T HA -0.035 4.315 4.350 0.000 0.000 0.289 80 T C 0.231 174.900 174.700 -0.051 0.000 1.010 80 T CA 1.014 63.063 62.100 -0.086 0.000 1.161 80 T CB 0.283 69.063 68.868 -0.148 0.000 0.989 80 T HN 0.033 nan 8.240 nan 0.000 0.523 81 T N 2.838 117.353 114.554 -0.064 0.000 2.910 81 T HA 0.662 5.012 4.350 0.000 0.000 0.287 81 T C 1.338 176.012 174.700 -0.042 0.000 1.050 81 T CA -0.145 61.933 62.100 -0.038 0.000 1.011 81 T CB 1.054 69.908 68.868 -0.024 0.000 1.195 81 T HN 0.656 nan 8.240 nan 0.000 0.540 82 A N 0.972 123.776 122.820 -0.026 0.000 1.849 82 A HA -0.059 4.262 4.320 0.000 0.000 0.217 82 A C 1.843 179.415 177.584 -0.020 0.000 1.202 82 A CA 2.035 54.059 52.037 -0.022 0.000 0.629 82 A CB -0.711 18.281 19.000 -0.013 0.000 0.834 82 A HN 0.764 nan 8.150 nan 0.000 0.447 83 E N -1.809 118.382 120.200 -0.016 0.000 2.472 83 E HA 0.150 4.500 4.350 0.000 0.000 0.196 83 E C 0.128 176.720 176.600 -0.014 0.000 1.033 83 E CA 0.172 56.566 56.400 -0.011 0.000 0.886 83 E CB 0.408 30.104 29.700 -0.006 0.000 0.944 83 E HN 0.491 nan 8.360 nan 0.000 0.492 84 Q N 0.590 120.375 119.800 -0.024 0.000 2.533 84 Q HA 0.243 4.583 4.340 0.000 0.000 0.251 84 Q C -1.364 174.596 176.000 -0.067 0.000 0.966 84 Q CA -0.340 55.445 55.803 -0.030 0.000 0.714 84 Q CB 0.661 29.387 28.738 -0.020 0.000 1.284 84 Q HN -0.150 nan 8.270 nan 0.000 0.478 85 K N 1.274 121.617 120.400 -0.094 0.000 2.295 85 K HA 0.421 4.742 4.320 0.000 0.000 0.270 85 K C 0.022 176.422 176.600 -0.333 0.000 1.011 85 K CA 0.209 56.360 56.287 -0.226 0.000 0.953 85 K CB 0.760 33.121 32.500 -0.232 0.000 0.956 85 K HN 0.718 nan 8.250 nan 0.000 0.477 86 T N -1.205 113.041 114.554 -0.514 0.000 2.907 86 T HA 0.721 5.071 4.350 0.000 0.000 0.290 86 T C -0.761 173.481 174.700 -0.763 0.000 1.066 86 T CA -0.863 60.980 62.100 -0.429 0.000 1.012 86 T CB 0.775 69.558 68.868 -0.142 0.000 1.184 86 T HN 0.308 nan 8.240 nan 0.000 0.522 87 F N -0.638 119.353 119.950 0.068 0.000 2.645 87 F HA 0.616 5.143 4.527 0.000 0.000 0.310 87 F C -2.724 173.156 175.800 0.134 0.000 1.102 87 F CA -2.534 55.529 58.000 0.105 0.000 0.952 87 F CB 1.601 40.661 39.000 0.100 0.000 1.326 87 F HN 0.365 nan 8.300 nan 0.000 0.456 88 P HA 0.206 nan 4.420 nan 0.000 0.266 88 P C -1.078 176.444 177.300 0.369 0.000 1.195 88 P CA 0.048 63.344 63.100 0.327 0.000 0.768 88 P CB 0.644 32.570 31.700 0.377 0.000 0.838 89 S N 1.754 117.577 115.700 0.206 0.000 2.537 89 S HA 0.778 5.248 4.470 0.000 0.000 0.270 89 S C -0.462 174.130 174.600 -0.014 0.000 1.142 89 S CA -0.884 57.400 58.200 0.139 0.000 0.870 89 S CB 0.823 64.065 63.200 0.070 0.000 1.112 89 S HN 0.431 nan 8.310 nan 0.000 0.466 90 I N -1.210 119.332 120.570 -0.046 0.000 3.133 90 I HA 0.809 4.979 4.170 0.000 0.000 0.311 90 I C -1.031 175.022 176.117 -0.106 0.000 1.072 90 I CA -0.826 60.385 61.300 -0.147 0.000 1.015 90 I CB 2.000 39.843 38.000 -0.262 0.000 1.233 90 I HN 0.558 nan 8.210 nan 0.000 0.473 91 Q N 2.197 121.905 119.800 -0.155 0.000 2.280 91 Q HA 0.391 4.731 4.340 0.000 0.000 0.259 91 Q C -1.658 174.109 176.000 -0.388 0.000 0.964 91 Q CA -0.469 55.185 55.803 -0.248 0.000 0.844 91 Q CB 2.906 31.479 28.738 -0.275 0.000 1.334 91 Q HN 0.696 nan 8.270 nan 0.000 0.423 92 V N 4.226 123.945 119.914 -0.325 0.000 2.732 92 V HA 0.391 4.511 4.120 0.000 0.000 0.297 92 V C 0.153 175.943 176.094 -0.507 0.000 1.060 92 V CA -0.185 61.927 62.300 -0.314 0.000 1.038 92 V CB 1.164 32.926 31.823 -0.101 0.000 1.003 92 V HN 0.633 nan 8.190 nan 0.000 0.481 93 H N 1.689 120.533 119.070 -0.377 0.000 2.771 93 H HA 0.467 5.023 4.556 0.000 0.000 0.367 93 H C 1.053 176.286 175.328 -0.158 0.000 1.172 93 H CA 0.206 56.043 56.048 -0.351 0.000 1.186 93 H CB 1.943 31.270 29.762 -0.725 0.000 1.790 93 H HN 0.823 nan 8.280 nan 0.000 0.556 94 G N 0.468 109.337 108.800 0.115 0.000 2.189 94 G HA2 -0.304 3.657 3.960 0.000 0.000 0.267 94 G HA3 -0.304 3.657 3.960 0.000 0.000 0.267 94 G C -0.261 174.759 174.900 0.200 0.000 0.975 94 G CA 1.148 46.336 45.100 0.146 0.000 0.644 94 G HN 0.680 nan 8.290 nan 0.000 0.537 95 Y N -0.798 119.501 120.300 -0.001 0.000 2.521 95 Y HA 0.662 5.212 4.550 0.000 0.000 0.332 95 Y C -0.878 175.016 175.900 -0.009 0.000 1.121 95 Y CA -1.277 56.825 58.100 0.003 0.000 1.037 95 Y CB 1.310 39.779 38.460 0.014 0.000 1.330 95 Y HN 0.272 nan 8.280 nan 0.000 0.452 96 R N 3.886 124.046 120.500 -0.566 0.000 2.502 96 R HA 0.765 5.105 4.340 0.000 0.000 0.300 96 R C -0.849 174.973 176.300 -0.797 0.000 0.984 96 R CA -0.053 55.769 56.100 -0.464 0.000 0.882 96 R CB 1.500 31.661 30.300 -0.231 0.000 1.180 96 R HN 1.162 nan 8.270 nan 0.000 0.444 97 G N 2.372 110.885 108.800 -0.478 0.000 2.333 97 G HA2 0.073 4.033 3.960 0.000 0.000 0.288 97 G HA3 0.073 4.033 3.960 0.000 0.000 0.288 97 G C -1.539 173.443 174.900 0.136 0.000 1.286 97 G CA -1.067 43.882 45.100 -0.253 0.000 0.865 97 G HN 0.383 nan 8.290 nan 0.000 0.506 98 R N 0.016 120.668 120.500 0.254 0.000 2.590 98 R HA 0.629 4.970 4.340 0.000 0.000 0.274 98 R C 0.057 176.704 176.300 0.578 0.000 1.061 98 R CA 0.694 57.036 56.100 0.403 0.000 1.081 98 R CB 0.626 31.177 30.300 0.418 0.000 0.984 98 R HN 1.756 nan 8.270 nan 0.000 0.448 99 A N 1.712 124.808 122.820 0.461 0.000 2.547 99 A HA 0.351 4.671 4.320 0.000 0.000 0.300 99 A C -0.512 177.054 177.584 -0.029 0.000 1.061 99 A CA -0.829 51.390 52.037 0.304 0.000 0.808 99 A CB 0.720 19.869 19.000 0.247 0.000 1.304 99 A HN 0.466 nan 8.150 nan 0.000 0.393 100 V N 0.034 119.804 119.914 -0.240 0.000 3.096 100 V HA 0.963 5.083 4.120 0.000 0.000 0.319 100 V C -0.062 176.003 176.094 -0.049 0.000 1.082 100 V CA -0.789 61.333 62.300 -0.297 0.000 1.022 100 V CB 1.556 33.027 31.823 -0.587 0.000 1.103 100 V HN 1.655 nan 8.190 nan 0.000 0.455 101 V N 1.713 121.601 119.914 -0.044 0.000 2.760 101 V HA 0.656 4.776 4.120 0.000 0.000 0.309 101 V C -0.836 175.294 176.094 0.059 0.000 1.077 101 V CA -0.327 61.997 62.300 0.040 0.000 0.910 101 V CB 2.289 34.169 31.823 0.095 0.000 1.008 101 V HN 0.896 nan 8.190 nan 0.000 0.424 102 V N 6.908 126.867 119.914 0.076 0.000 2.417 102 V HA 0.577 4.697 4.120 0.000 0.000 0.291 102 V C -0.346 175.710 176.094 -0.063 0.000 1.024 102 V CA -0.473 61.854 62.300 0.044 0.000 0.861 102 V CB 1.789 33.694 31.823 0.137 0.000 0.985 102 V HN 0.651 nan 8.190 nan 0.000 0.436 103 V N 4.463 124.289 119.914 -0.146 0.000 2.495 103 V HA 0.860 4.980 4.120 0.000 0.000 0.298 103 V C -0.009 175.917 176.094 -0.281 0.000 1.031 103 V CA -0.240 61.837 62.300 -0.372 0.000 0.871 103 V CB 1.857 33.332 31.823 -0.580 0.000 0.988 103 V HN 1.040 nan 8.190 nan 0.000 0.432 104 S N 2.641 118.158 115.700 -0.304 0.000 2.596 104 S HA 0.517 4.987 4.470 0.000 0.000 0.270 104 S C -0.905 173.576 174.600 -0.199 0.000 1.155 104 S CA -0.770 57.319 58.200 -0.185 0.000 0.827 104 S CB 1.412 64.566 63.200 -0.077 0.000 1.130 104 S HN 0.643 nan 8.310 nan 0.000 0.467 105 C N 2.553 121.779 119.300 -0.124 0.000 2.514 105 C HA 0.770 5.230 4.460 0.000 0.000 0.392 105 C C 0.791 175.792 174.990 0.018 0.000 1.294 105 C CA -0.152 58.802 59.018 -0.106 0.000 1.957 105 C CB -0.455 27.212 27.740 -0.121 0.000 2.541 105 C HN 0.837 nan 8.230 nan 0.000 0.569 106 V N 1.839 121.762 119.914 0.015 0.000 3.113 106 V HA 0.837 4.957 4.120 0.000 0.000 0.316 106 V C 0.163 176.343 176.094 0.143 0.000 1.125 106 V CA -0.542 61.815 62.300 0.096 0.000 1.026 106 V CB 1.363 33.247 31.823 0.102 0.000 1.080 106 V HN 0.832 nan 8.190 nan 0.000 0.444 107 T N -0.252 114.395 114.554 0.155 0.000 2.898 107 T HA 0.285 4.635 4.350 0.000 0.000 0.301 107 T C 0.887 175.708 174.700 0.201 0.000 1.049 107 T CA 0.252 62.456 62.100 0.173 0.000 1.095 107 T CB 0.796 69.684 68.868 0.033 0.000 0.976 107 T HN 1.021 nan 8.240 nan 0.000 0.539 108 K N 1.053 121.548 120.400 0.158 0.000 2.147 108 K HA -0.058 4.262 4.320 0.000 0.000 0.205 108 K C 0.492 177.188 176.600 0.159 0.000 1.049 108 K CA 0.923 57.288 56.287 0.131 0.000 0.936 108 K CB -0.475 32.086 32.500 0.101 0.000 0.722 108 K HN 0.754 nan 8.250 nan 0.000 0.446 109 E N 1.962 122.205 120.200 0.071 0.000 2.529 109 E HA 0.128 4.478 4.350 0.000 0.000 0.259 109 E C 0.504 176.929 176.600 -0.292 0.000 0.966 109 E CA 0.343 56.706 56.400 -0.061 0.000 0.937 109 E CB 0.026 29.693 29.700 -0.054 0.000 0.923 109 E HN 0.425 nan 8.360 nan 0.000 0.468 110 G N 4.796 113.405 108.800 -0.318 0.000 3.226 110 G HA2 -0.211 3.749 3.960 0.000 0.000 0.668 110 G HA3 -0.211 3.749 3.960 0.000 0.000 0.668 110 G C -1.337 173.035 174.900 -0.881 0.000 1.647 110 G CA -0.478 44.349 45.100 -0.455 0.000 1.202 110 G HN 0.516 nan 8.290 nan 0.000 0.598 111 P HA -0.055 nan 4.420 nan 0.000 0.220 111 P C 0.650 177.517 177.300 -0.721 0.000 1.148 111 P CA 1.216 63.999 63.100 -0.528 0.000 0.803 111 P CB 0.292 31.852 31.700 -0.233 0.000 0.782 112 E N 0.518 120.353 120.200 -0.608 0.000 2.368 112 E HA 0.064 4.414 4.350 0.000 0.000 0.283 112 E C 0.246 176.522 176.600 -0.540 0.000 1.476 112 E CA -0.433 55.675 56.400 -0.486 0.000 1.786 112 E CB -0.891 28.668 29.700 -0.236 0.000 1.518 112 E HN 0.502 nan 8.360 nan 0.000 0.456 113 H N 0.876 119.538 119.070 -0.680 0.000 3.092 113 H HA -0.014 4.542 4.556 0.000 0.000 0.332 113 H C 0.462 175.668 175.328 -0.203 0.000 1.029 113 H CA 0.944 56.751 56.048 -0.403 0.000 1.376 113 H CB 0.617 30.147 29.762 -0.387 0.000 1.329 113 H HN 0.024 nan 8.280 nan 0.000 0.598 114 K N 3.479 123.806 120.400 -0.121 0.000 2.166 114 K HA 0.333 4.653 4.320 0.000 0.000 0.245 114 K C -2.612 173.907 176.600 -0.136 0.000 0.967 114 K CA -1.968 54.157 56.287 -0.270 0.000 0.863 114 K CB 0.826 32.914 32.500 -0.688 0.000 1.107 114 K HN 0.296 nan 8.250 nan 0.000 0.436 115 P HA -0.123 nan 4.420 nan 0.000 0.261 115 P C -1.041 176.375 177.300 0.193 0.000 1.183 115 P CA 0.532 63.683 63.100 0.085 0.000 0.761 115 P CB 0.249 32.031 31.700 0.136 0.000 0.785 116 H N 7.181 126.299 119.070 0.079 0.000 2.473 116 H HA 0.173 4.729 4.556 0.000 0.000 0.327 116 H C -1.454 173.903 175.328 0.048 0.000 1.105 116 H CA -2.310 53.762 56.048 0.039 0.000 1.280 116 H CB 1.276 31.014 29.762 -0.040 0.000 1.450 116 H HN 0.279 nan 8.280 nan 0.000 0.492 117 P HA -0.183 nan 4.420 nan 0.000 0.216 117 P C -0.058 177.426 177.300 0.306 0.000 1.154 117 P CA 1.177 64.405 63.100 0.214 0.000 0.865 117 P CB 0.078 31.838 31.700 0.100 0.000 0.789 118 H N 0.886 120.125 119.070 0.282 0.000 3.115 118 H HA 0.032 4.588 4.556 0.000 0.000 0.324 118 H C 0.698 175.990 175.328 -0.059 0.000 1.007 118 H CA -0.535 55.512 56.048 -0.001 0.000 1.385 118 H CB -0.034 29.588 29.762 -0.234 0.000 1.351 118 H HN 0.164 nan 8.280 nan 0.000 0.592 119 N N 3.071 121.783 118.700 0.020 0.000 2.487 119 N HA 0.229 4.969 4.740 0.000 0.000 0.292 119 N C -0.455 174.993 175.510 -0.102 0.000 1.108 119 N CA -0.504 52.528 53.050 -0.031 0.000 0.956 119 N CB 1.665 40.139 38.487 -0.023 0.000 1.176 119 N HN 0.367 nan 8.380 nan 0.000 0.484 120 L N 1.609 122.773 121.223 -0.098 0.000 2.282 120 L HA 0.455 4.795 4.340 0.000 0.000 0.288 120 L C 0.062 176.884 176.870 -0.080 0.000 1.033 120 L CA -0.951 53.815 54.840 -0.123 0.000 0.807 120 L CB 1.329 43.302 42.059 -0.143 0.000 1.209 120 L HN 0.269 nan 8.230 nan 0.000 0.423 121 V N 0.150 120.020 119.914 -0.073 0.000 2.919 121 V HA 1.083 5.204 4.120 0.000 0.000 0.316 121 V C -0.118 175.962 176.094 -0.024 0.000 1.077 121 V CA -0.496 61.779 62.300 -0.041 0.000 0.977 121 V CB 1.762 33.562 31.823 -0.038 0.000 1.039 121 V HN 0.843 nan 8.190 nan 0.000 0.441 122 G N 1.528 110.325 108.800 -0.007 0.000 2.503 122 G HA2 0.346 4.306 3.960 0.000 0.000 0.305 122 G HA3 0.346 4.306 3.960 0.000 0.000 0.305 122 G C -0.423 174.485 174.900 0.012 0.000 1.575 122 G CA -0.229 44.877 45.100 0.009 0.000 0.890 122 G HN 0.900 nan 8.290 nan 0.000 0.612 123 K N -0.518 119.887 120.400 0.008 0.000 2.173 123 K HA -0.145 4.175 4.320 0.000 0.000 0.207 123 K C 0.807 177.415 176.600 0.014 0.000 1.046 123 K CA 1.723 58.013 56.287 0.005 0.000 0.929 123 K CB 0.190 32.688 32.500 -0.004 0.000 0.720 123 K HN 0.411 nan 8.250 nan 0.000 0.453 124 E N -1.039 119.179 120.200 0.030 0.000 2.073 124 E HA 0.283 4.634 4.350 0.000 0.000 0.269 124 E C 0.104 176.734 176.600 0.051 0.000 0.917 124 E CA 0.244 56.673 56.400 0.048 0.000 0.757 124 E CB 0.833 30.579 29.700 0.077 0.000 1.111 124 E HN 0.303 nan 8.360 nan 0.000 0.410 125 G N 3.451 112.266 108.800 0.024 0.000 2.184 125 G HA2 -0.304 3.656 3.960 0.000 0.000 0.264 125 G HA3 -0.304 3.656 3.960 0.000 0.000 0.264 125 G C 0.270 175.171 174.900 0.001 0.000 0.975 125 G CA 0.193 45.298 45.100 0.007 0.000 0.642 125 G HN 0.608 nan 8.290 nan 0.000 0.536 126 C N 1.140 120.442 119.300 0.003 0.000 2.464 126 C HA 0.656 5.116 4.460 0.000 0.000 0.370 126 C C 0.619 175.603 174.990 -0.010 0.000 1.267 126 C CA -0.207 58.806 59.018 -0.008 0.000 1.781 126 C CB 0.156 27.890 27.740 -0.011 0.000 2.431 126 C HN 0.544 nan 8.230 nan 0.000 0.556 127 K N 2.906 123.298 120.400 -0.013 0.000 2.535 127 K HA 0.249 4.569 4.320 0.000 0.000 0.250 127 K C -0.282 176.311 176.600 -0.011 0.000 0.948 127 K CA -0.489 55.792 56.287 -0.011 0.000 0.796 127 K CB 0.525 33.019 32.500 -0.010 0.000 1.216 127 K HN 0.574 nan 8.250 nan 0.000 0.432 128 K N 2.583 122.978 120.400 -0.009 0.000 3.096 128 K HA -0.217 4.104 4.320 0.000 0.000 0.266 128 K C 0.463 177.061 176.600 -0.004 0.000 1.043 128 K CA 0.995 57.279 56.287 -0.006 0.000 0.758 128 K CB -1.649 30.847 32.500 -0.007 0.000 1.260 128 K HN 1.227 nan 8.250 nan 0.000 0.481 129 G N -1.377 107.417 108.800 -0.011 0.000 2.228 129 G HA2 -0.359 3.601 3.960 0.000 0.000 0.270 129 G HA3 -0.359 3.601 3.960 0.000 0.000 0.270 129 G C 0.251 175.134 174.900 -0.028 0.000 0.976 129 G CA 0.551 45.641 45.100 -0.017 0.000 0.636 129 G HN 0.292 nan 8.290 nan 0.000 0.542 130 V N 0.150 120.051 119.914 -0.022 0.000 2.630 130 V HA 0.662 4.782 4.120 0.000 0.000 0.305 130 V C 0.363 176.435 176.094 -0.036 0.000 1.046 130 V CA -0.281 62.000 62.300 -0.031 0.000 0.934 130 V CB 1.874 33.691 31.823 -0.009 0.000 1.003 130 V HN 0.664 nan 8.190 nan 0.000 0.451 131 C N 4.069 123.338 119.300 -0.052 0.000 2.364 131 C HA 0.769 5.229 4.460 0.000 0.000 0.324 131 C C 0.092 175.068 174.990 -0.024 0.000 1.234 131 C CA -0.169 58.828 59.018 -0.036 0.000 1.417 131 C CB 0.357 28.070 27.740 -0.044 0.000 2.101 131 C HN 0.965 nan 8.230 nan 0.000 0.466 132 T N 5.651 120.194 114.554 -0.018 0.000 2.809 132 T HA 0.628 4.978 4.350 0.000 0.000 0.284 132 T C -0.300 174.358 174.700 -0.069 0.000 0.992 132 T CA -0.483 61.599 62.100 -0.031 0.000 0.957 132 T CB 1.143 69.991 68.868 -0.033 0.000 0.942 132 T HN 1.183 nan 8.240 nan 0.000 0.439 133 V N 0.306 120.142 119.914 -0.130 0.000 3.007 133 V HA 0.712 4.832 4.120 0.000 0.000 0.311 133 V C -0.607 175.332 176.094 -0.257 0.000 1.120 133 V CA -1.281 60.884 62.300 -0.225 0.000 0.980 133 V CB 2.127 33.674 31.823 -0.460 0.000 1.033 133 V HN 0.883 nan 8.190 nan 0.000 0.429 134 E N 2.570 122.662 120.200 -0.180 0.000 2.227 134 E HA 0.514 4.864 4.350 0.000 0.000 0.282 134 E C -0.643 175.943 176.600 -0.024 0.000 1.015 134 E CA -0.723 55.584 56.400 -0.155 0.000 0.823 134 E CB 1.274 30.898 29.700 -0.127 0.000 1.081 134 E HN 0.730 nan 8.360 nan 0.000 0.396 135 I N 3.806 124.372 120.570 -0.006 0.000 2.575 135 I HA -0.004 4.167 4.170 0.000 0.000 0.285 135 I C 0.910 177.080 176.117 0.090 0.000 1.085 135 I CA -0.452 60.906 61.300 0.096 0.000 1.403 135 I CB 0.622 38.659 38.000 0.062 0.000 1.409 135 I HN 0.594 nan 8.210 nan 0.000 0.557 136 N N 4.105 122.851 118.700 0.076 0.000 2.374 136 N HA -0.089 4.651 4.740 0.000 0.000 0.269 136 N C 0.932 176.460 175.510 0.030 0.000 1.310 136 N CA 0.208 53.274 53.050 0.026 0.000 0.877 136 N CB 0.815 39.290 38.487 -0.021 0.000 1.096 136 N HN 0.645 nan 8.380 nan 0.000 0.484 137 S N 1.968 117.691 115.700 0.037 0.000 2.595 137 S HA -0.055 4.415 4.470 0.000 0.000 0.235 137 S C 1.218 175.812 174.600 -0.010 0.000 0.974 137 S CA 0.752 58.973 58.200 0.035 0.000 0.942 137 S CB 0.159 63.388 63.200 0.048 0.000 0.766 137 S HN 0.646 nan 8.310 nan 0.000 0.536 138 T N 1.535 116.078 114.554 -0.018 0.000 3.174 138 T HA 0.040 4.390 4.350 0.000 0.000 0.252 138 T C 2.229 176.905 174.700 -0.040 0.000 0.984 138 T CA 0.918 62.997 62.100 -0.036 0.000 1.113 138 T CB -0.459 68.390 68.868 -0.032 0.000 1.088 138 T HN 0.660 nan 8.240 nan 0.000 0.442 139 T N 0.681 115.212 114.554 -0.038 0.000 2.867 139 T HA -0.044 4.306 4.350 0.000 0.000 0.268 139 T C 1.156 175.821 174.700 -0.059 0.000 1.057 139 T CA 0.744 62.815 62.100 -0.049 0.000 1.136 139 T CB -0.332 68.503 68.868 -0.055 0.000 0.874 139 T HN 0.126 nan 8.240 nan 0.000 0.466 140 M N 1.338 120.914 119.600 -0.041 0.000 2.879 140 M HA -0.135 4.345 4.480 0.000 0.000 0.210 140 M C -0.281 175.979 176.300 -0.066 0.000 0.550 140 M CA 0.516 55.792 55.300 -0.039 0.000 0.732 140 M CB -2.911 29.652 32.600 -0.061 0.000 2.662 140 M HN 0.666 nan 8.290 nan 0.000 0.516 141 S N -1.286 114.382 115.700 -0.053 0.000 2.599 141 S HA 0.897 5.367 4.470 0.000 0.000 0.287 141 S C -1.127 173.456 174.600 -0.028 0.000 1.105 141 S CA -0.866 57.299 58.200 -0.059 0.000 0.899 141 S CB 3.135 66.283 63.200 -0.087 0.000 1.100 141 S HN 0.287 nan 8.310 nan 0.000 0.482 142 Y N 0.007 120.191 120.300 -0.194 0.000 2.544 142 Y HA 0.567 5.117 4.550 0.000 0.000 0.342 142 Y C -1.183 174.499 175.900 -0.363 0.000 1.062 142 Y CA -0.264 57.647 58.100 -0.316 0.000 1.023 142 Y CB 2.302 40.500 38.460 -0.436 0.000 1.308 142 Y HN 0.761 nan 8.280 nan 0.000 0.457 143 T N 6.241 120.476 114.554 -0.532 0.000 2.840 143 T HA 0.398 4.748 4.350 0.000 0.000 0.287 143 T C -1.227 173.305 174.700 -0.280 0.000 0.991 143 T CA -0.397 61.560 62.100 -0.238 0.000 0.964 143 T CB 0.042 68.812 68.868 -0.163 0.000 0.954 143 T HN 0.342 nan 8.240 nan 0.000 0.438 144 F N 3.908 123.996 119.950 0.231 0.000 2.423 144 F HA 0.233 4.760 4.527 0.000 0.000 0.356 144 F C 1.507 177.312 175.800 0.009 0.000 1.170 144 F CA -0.938 57.194 58.000 0.219 0.000 1.163 144 F CB -0.078 39.077 39.000 0.257 0.000 1.318 144 F HN 0.613 nan 8.300 nan 0.000 0.569 145 N N 0.719 119.313 118.700 -0.178 0.000 2.392 145 N HA -0.048 4.692 4.740 0.000 0.000 0.177 145 N C 0.052 175.222 175.510 -0.567 0.000 1.066 145 N CA 0.085 52.613 53.050 -0.869 0.000 0.895 145 N CB 0.180 38.085 38.487 -0.970 0.000 0.988 145 N HN 0.496 nan 8.380 nan 0.000 0.457 146 N N -0.067 118.541 118.700 -0.152 0.000 2.762 146 N HA 0.249 4.989 4.740 0.000 0.000 0.252 146 N C -1.922 173.622 175.510 0.058 0.000 1.269 146 N CA -0.391 52.629 53.050 -0.049 0.000 0.799 146 N CB 0.543 38.999 38.487 -0.052 0.000 1.173 146 N HN -0.005 nan 8.380 nan 0.000 0.516 147 L N 2.345 123.618 121.223 0.084 0.000 2.406 147 L HA 0.655 4.995 4.340 0.000 0.000 0.270 147 L C -0.226 176.657 176.870 0.020 0.000 0.982 147 L CA -0.365 54.514 54.840 0.065 0.000 0.843 147 L CB 1.477 43.593 42.059 0.096 0.000 1.225 147 L HN 0.350 nan 8.230 nan 0.000 0.412 148 G N 4.499 113.284 108.800 -0.025 0.000 2.511 148 G HA2 0.704 4.664 3.960 0.000 0.000 0.318 148 G HA3 0.704 4.664 3.960 0.000 0.000 0.318 148 G C -1.165 173.649 174.900 -0.143 0.000 1.210 148 G CA -0.556 44.512 45.100 -0.052 0.000 0.969 148 G HN 0.453 nan 8.290 nan 0.000 0.484 149 I N 0.492 120.930 120.570 -0.221 0.000 2.382 149 I HA 0.276 4.446 4.170 0.000 0.000 0.286 149 I C -0.161 175.735 176.117 -0.368 0.000 1.002 149 I CA -0.395 60.659 61.300 -0.411 0.000 1.135 149 I CB 2.030 39.535 38.000 -0.826 0.000 1.288 149 I HN 0.349 nan 8.210 nan 0.000 0.448 150 Q N 6.353 125.969 119.800 -0.306 0.000 2.368 150 Q HA 0.350 4.690 4.340 0.000 0.000 0.256 150 Q C -0.604 175.145 176.000 -0.420 0.000 0.980 150 Q CA -0.805 54.840 55.803 -0.264 0.000 0.887 150 Q CB 1.139 29.794 28.738 -0.139 0.000 1.221 150 Q HN 0.875 nan 8.270 nan 0.000 0.458 151 C N 2.268 121.192 119.300 -0.626 0.000 2.499 151 C HA 0.631 5.091 4.460 0.000 0.000 0.386 151 C C 0.528 175.230 174.990 -0.481 0.000 1.293 151 C CA -1.115 57.253 59.018 -1.083 0.000 1.884 151 C CB -0.727 26.367 27.740 -1.077 0.000 2.509 151 C HN 0.545 nan 8.230 nan 0.000 0.566 152 V N 4.623 124.513 119.914 -0.040 0.000 2.732 152 V HA 0.344 4.465 4.120 0.000 0.000 0.297 152 V C 0.606 176.850 176.094 0.249 0.000 1.060 152 V CA -0.353 62.049 62.300 0.169 0.000 1.038 152 V CB 0.533 32.510 31.823 0.257 0.000 1.003 152 V HN 1.022 nan 8.190 nan 0.000 0.481 153 K N 2.692 123.263 120.400 0.286 0.000 2.095 153 K HA 0.494 4.814 4.320 0.000 0.000 0.252 153 K C 0.554 177.280 176.600 0.209 0.000 0.977 153 K CA -0.869 55.626 56.287 0.347 0.000 0.900 153 K CB 1.514 34.248 32.500 0.390 0.000 1.060 153 K HN 0.388 nan 8.250 nan 0.000 0.449 154 K N 1.133 121.638 120.400 0.175 0.000 2.071 154 K HA -0.259 4.061 4.320 0.000 0.000 0.217 154 K C 1.632 178.279 176.600 0.078 0.000 1.054 154 K CA 2.402 58.754 56.287 0.108 0.000 0.937 154 K CB -0.230 32.321 32.500 0.086 0.000 0.719 154 K HN 0.578 nan 8.250 nan 0.000 0.454 155 K N 0.519 120.964 120.400 0.074 0.000 2.127 155 K HA -0.194 4.127 4.320 0.000 0.000 0.208 155 K C 1.286 177.917 176.600 0.052 0.000 1.047 155 K CA 1.653 57.972 56.287 0.052 0.000 0.927 155 K CB -0.225 32.302 32.500 0.046 0.000 0.716 155 K HN 0.297 nan 8.250 nan 0.000 0.450 156 D N 0.784 121.228 120.400 0.073 0.000 2.354 156 D HA 0.007 4.647 4.640 0.000 0.000 0.209 156 D C 1.971 178.307 176.300 0.060 0.000 1.015 156 D CA 0.148 54.188 54.000 0.067 0.000 0.867 156 D CB -0.096 40.755 40.800 0.085 0.000 0.933 156 D HN -0.095 nan 8.370 nan 0.000 0.520 157 V N 1.456 121.408 119.914 0.063 0.000 2.277 157 V HA -0.348 3.772 4.120 0.000 0.000 0.253 157 V C 2.539 178.634 176.094 0.002 0.000 1.067 157 V CA 2.249 64.571 62.300 0.036 0.000 1.047 157 V CB -0.449 31.377 31.823 0.005 0.000 0.649 157 V HN 0.199 nan 8.190 nan 0.000 0.447 158 E N 0.085 120.281 120.200 -0.006 0.000 2.012 158 E HA -0.279 4.072 4.350 0.000 0.000 0.197 158 E C 2.378 178.967 176.600 -0.017 0.000 1.007 158 E CA 1.781 58.168 56.400 -0.022 0.000 0.816 158 E CB -0.412 29.278 29.700 -0.017 0.000 0.762 158 E HN 0.662 nan 8.360 nan 0.000 0.451 159 E N 0.127 120.323 120.200 -0.005 0.000 2.130 159 E HA -0.283 4.067 4.350 0.000 0.000 0.196 159 E C 1.856 178.450 176.600 -0.009 0.000 0.998 159 E CA 1.258 57.653 56.400 -0.009 0.000 0.806 159 E CB -0.200 29.501 29.700 0.002 0.000 0.738 159 E HN 0.340 nan 8.360 nan 0.000 0.459 160 A N 1.570 124.398 122.820 0.013 0.000 1.845 160 A HA -0.134 4.186 4.320 0.000 0.000 0.215 160 A C 2.373 179.971 177.584 0.023 0.000 1.195 160 A CA 1.361 53.416 52.037 0.030 0.000 0.616 160 A CB -0.870 18.171 19.000 0.068 0.000 0.832 160 A HN 0.330 nan 8.150 nan 0.000 0.443 161 L N -0.876 120.365 121.223 0.030 0.000 2.187 161 L HA -0.192 4.149 4.340 0.000 0.000 0.213 161 L C 2.798 179.607 176.870 -0.101 0.000 1.100 161 L CA 1.376 56.263 54.840 0.079 0.000 0.765 161 L CB -0.484 41.617 42.059 0.070 0.000 0.904 161 L HN 0.478 nan 8.230 nan 0.000 0.437 162 R N 0.717 121.154 120.500 -0.106 0.000 2.080 162 R HA -0.186 4.154 4.340 0.000 0.000 0.236 162 R C 2.325 178.501 176.300 -0.207 0.000 1.137 162 R CA 1.607 57.608 56.100 -0.164 0.000 0.943 162 R CB -0.308 29.940 30.300 -0.087 0.000 0.846 162 R HN 0.316 nan 8.270 nan 0.000 0.431 163 L N 0.199 121.350 121.223 -0.119 0.000 2.046 163 L HA -0.161 4.179 4.340 0.000 0.000 0.208 163 L C 2.778 179.579 176.870 -0.114 0.000 1.077 163 L CA 1.285 56.068 54.840 -0.097 0.000 0.747 163 L CB -0.403 41.631 42.059 -0.042 0.000 0.896 163 L HN 0.150 nan 8.230 nan 0.000 0.432 164 R N 0.252 120.699 120.500 -0.089 0.000 2.105 164 R HA -0.231 4.109 4.340 0.000 0.000 0.239 164 R C 2.250 178.447 176.300 -0.172 0.000 1.135 164 R CA 1.660 57.752 56.100 -0.013 0.000 0.967 164 R CB -0.381 30.049 30.300 0.215 0.000 0.861 164 R HN 0.403 nan 8.270 nan 0.000 0.442 165 Q N -0.080 119.347 119.800 -0.622 0.000 2.079 165 Q HA -0.186 4.155 4.340 0.000 0.000 0.200 165 Q C 1.832 177.664 176.000 -0.280 0.000 0.974 165 Q CA 1.830 57.176 55.803 -0.761 0.000 0.840 165 Q CB -0.069 28.005 28.738 -1.108 0.000 0.898 165 Q HN 0.498 nan 8.270 nan 0.000 0.430 166 E N 0.332 120.406 120.200 -0.211 0.000 2.038 166 E HA -0.209 4.141 4.350 0.000 0.000 0.195 166 E C 2.010 178.568 176.600 -0.069 0.000 1.000 166 E CA 1.254 57.586 56.400 -0.112 0.000 0.803 166 E CB -0.169 29.477 29.700 -0.091 0.000 0.750 166 E HN 0.433 nan 8.360 nan 0.000 0.448 167 I N 0.133 120.668 120.570 -0.058 0.000 2.423 167 I HA -0.274 3.896 4.170 0.000 0.000 0.254 167 I C 0.365 176.480 176.117 -0.003 0.000 1.151 167 I CA 0.909 62.195 61.300 -0.024 0.000 1.421 167 I CB 0.128 38.123 38.000 -0.008 0.000 1.079 167 I HN 0.236 nan 8.210 nan 0.000 0.431 168 R N -0.387 120.115 120.500 0.002 0.000 3.644 168 R HA -0.105 4.235 4.340 0.000 0.000 0.308 168 R C -0.738 175.625 176.300 0.105 0.000 1.161 168 R CA 0.184 56.313 56.100 0.049 0.000 0.819 168 R CB -2.578 27.740 30.300 0.030 0.000 1.363 168 R HN 0.143 nan 8.270 nan 0.000 0.479 169 V N 1.980 121.974 119.914 0.134 0.000 2.339 169 V HA 0.222 4.342 4.120 0.000 0.000 0.261 169 V C 0.318 176.549 176.094 0.228 0.000 1.058 169 V CA -0.155 62.236 62.300 0.151 0.000 0.897 169 V CB 1.407 33.297 31.823 0.113 0.000 1.052 169 V HN 0.104 nan 8.190 nan 0.000 0.480 170 D N 6.443 126.941 120.400 0.164 0.000 2.381 170 D HA 0.355 4.995 4.640 0.000 0.000 0.245 170 D C -1.790 174.528 176.300 0.029 0.000 1.297 170 D CA -1.452 52.619 54.000 0.117 0.000 0.931 170 D CB 2.350 43.243 40.800 0.155 0.000 1.334 170 D HN 0.162 nan 8.370 nan 0.000 0.535 171 P HA -0.077 nan 4.420 nan 0.000 0.213 171 P C 0.886 177.955 177.300 -0.384 0.000 1.170 171 P CA 1.169 64.117 63.100 -0.253 0.000 0.902 171 P CB 0.059 31.571 31.700 -0.314 0.000 0.789 172 F N -1.942 117.997 119.950 -0.018 0.000 2.692 172 F HA 0.263 4.790 4.527 0.000 0.000 0.303 172 F C 0.465 176.244 175.800 -0.035 0.000 1.114 172 F CA -0.310 57.678 58.000 -0.020 0.000 1.361 172 F CB -0.538 38.454 39.000 -0.012 0.000 1.063 172 F HN -0.295 nan 8.300 nan 0.000 0.550 173 R N -0.015 120.528 120.500 0.071 0.000 2.992 173 R HA -0.180 4.160 4.340 0.000 0.000 0.263 173 R C 0.551 176.862 176.300 0.017 0.000 0.902 173 R CA 0.699 56.824 56.100 0.042 0.000 0.667 173 R CB -2.127 28.200 30.300 0.044 0.000 1.504 173 R HN 0.204 nan 8.270 nan 0.000 0.489 174 T N -0.638 113.888 114.554 -0.047 0.000 2.959 174 T HA 0.285 4.635 4.350 0.000 0.000 0.254 174 T C 0.954 175.552 174.700 -0.171 0.000 1.003 174 T CA 0.694 62.717 62.100 -0.130 0.000 0.950 174 T CB 0.668 69.409 68.868 -0.212 0.000 1.090 174 T HN 0.933 nan 8.240 nan 0.000 0.503 175 G N 1.377 110.083 108.800 -0.155 0.000 2.877 175 G HA2 -0.198 3.762 3.960 0.000 0.000 0.279 175 G HA3 -0.198 3.762 3.960 0.000 0.000 0.279 175 G C -0.367 174.371 174.900 -0.271 0.000 1.431 175 G CA -0.519 44.558 45.100 -0.038 0.000 0.883 175 G HN 0.318 nan 8.290 nan 0.000 0.547 176 F N 1.905 121.942 119.950 0.146 0.000 2.963 176 F HA 0.439 4.966 4.527 0.000 0.000 0.321 176 F C 2.023 177.949 175.800 0.209 0.000 1.234 176 F CA 0.203 58.349 58.000 0.244 0.000 1.296 176 F CB 0.480 39.550 39.000 0.117 0.000 0.981 176 F HN 0.705 nan 8.300 nan 0.000 0.507 177 G N 0.401 109.352 108.800 0.253 0.000 2.440 177 G HA2 -0.310 3.650 3.960 0.000 0.000 0.218 177 G HA3 -0.310 3.650 3.960 0.000 0.000 0.218 177 G C 1.661 176.665 174.900 0.173 0.000 1.154 177 G CA 1.134 46.331 45.100 0.162 0.000 0.767 177 G HN 0.568 nan 8.290 nan 0.000 0.552 178 H N 0.667 119.723 119.070 -0.023 0.000 2.543 178 H HA 0.252 4.808 4.556 0.000 0.000 0.286 178 H C 2.261 177.593 175.328 0.006 0.000 1.037 178 H CA 0.913 56.944 56.048 -0.030 0.000 1.250 178 H CB -0.926 28.789 29.762 -0.078 0.000 1.373 178 H HN 0.327 nan 8.280 nan 0.000 0.580 179 A N 1.549 124.223 122.820 -0.243 0.000 2.015 179 A HA -0.104 4.216 4.320 0.000 0.000 0.219 179 A C 2.377 179.921 177.584 -0.067 0.000 1.163 179 A CA 1.135 53.062 52.037 -0.184 0.000 0.646 179 A CB -0.270 18.690 19.000 -0.067 0.000 0.806 179 A HN 0.443 nan 8.150 nan 0.000 0.448 180 K N -0.303 120.086 120.400 -0.018 0.000 2.062 180 K HA -0.029 4.291 4.320 0.000 0.000 0.205 180 K C 0.604 177.201 176.600 -0.005 0.000 1.051 180 K CA 0.959 57.246 56.287 -0.001 0.000 0.941 180 K CB 0.068 32.578 32.500 0.016 0.000 0.719 180 K HN 0.445 nan 8.250 nan 0.000 0.440 181 E N 1.221 121.420 120.200 -0.002 0.000 2.136 181 E HA 0.073 4.423 4.350 0.000 0.000 0.246 181 E C -2.168 174.425 176.600 -0.012 0.000 1.017 181 E CA -2.067 54.334 56.400 0.001 0.000 0.883 181 E CB 0.919 30.628 29.700 0.014 0.000 1.199 181 E HN 0.016 nan 8.360 nan 0.000 0.447 182 P HA 0.003 nan 4.420 nan 0.000 0.224 182 P C 1.175 178.466 177.300 -0.016 0.000 1.157 182 P CA 0.445 63.527 63.100 -0.030 0.000 0.799 182 P CB 0.418 32.106 31.700 -0.020 0.000 0.809 183 G N 0.243 109.041 108.800 -0.002 0.000 2.572 183 G HA2 -0.152 3.808 3.960 0.000 0.000 0.216 183 G HA3 -0.152 3.808 3.960 0.000 0.000 0.216 183 G C 1.480 176.382 174.900 0.003 0.000 1.133 183 G CA 0.732 45.836 45.100 0.007 0.000 0.791 183 G HN 0.363 nan 8.290 nan 0.000 0.538 184 S N 0.157 115.856 115.700 -0.002 0.000 2.447 184 S HA 0.123 4.593 4.470 0.000 0.000 0.233 184 S C 0.991 175.584 174.600 -0.011 0.000 1.006 184 S CA -0.043 58.156 58.200 -0.002 0.000 0.957 184 S CB -0.159 63.043 63.200 0.003 0.000 0.773 184 S HN 0.265 nan 8.310 nan 0.000 0.507 185 I N 3.102 123.654 120.570 -0.030 0.000 2.396 185 I HA 0.189 4.359 4.170 0.000 0.000 0.289 185 I C -0.080 176.007 176.117 -0.048 0.000 1.056 185 I CA -0.482 60.769 61.300 -0.080 0.000 1.365 185 I CB 0.486 38.384 38.000 -0.170 0.000 1.407 185 I HN -0.002 nan 8.210 nan 0.000 0.509 186 D N 7.430 127.828 120.400 -0.004 0.000 2.344 186 D HA 0.102 4.742 4.640 0.000 0.000 0.253 186 D C 0.609 177.006 176.300 0.163 0.000 1.255 186 D CA 0.022 54.069 54.000 0.080 0.000 0.894 186 D CB 0.823 41.690 40.800 0.111 0.000 1.067 186 D HN 0.435 nan 8.370 nan 0.000 0.492 187 L N 3.379 124.693 121.223 0.153 0.000 2.660 187 L HA 0.105 4.445 4.340 0.000 0.000 0.238 187 L C 0.720 177.801 176.870 0.352 0.000 1.161 187 L CA 0.102 55.084 54.840 0.236 0.000 0.937 187 L CB -0.362 41.844 42.059 0.245 0.000 1.122 187 L HN 0.272 nan 8.230 nan 0.000 0.435 188 N N 0.017 118.883 118.700 0.276 0.000 2.170 188 N HA 0.318 5.058 4.740 0.000 0.000 0.222 188 N C -0.303 175.373 175.510 0.276 0.000 1.218 188 N CA 0.029 53.205 53.050 0.209 0.000 0.889 188 N CB 1.245 39.797 38.487 0.107 0.000 1.083 188 N HN 0.233 nan 8.380 nan 0.000 0.520 189 A N -0.094 122.929 122.820 0.338 0.000 2.574 189 A HA 0.768 5.088 4.320 0.000 0.000 0.297 189 A C -1.030 176.646 177.584 0.153 0.000 1.062 189 A CA -0.617 51.586 52.037 0.276 0.000 0.686 189 A CB 0.961 20.137 19.000 0.293 0.000 1.285 189 A HN 0.045 nan 8.150 nan 0.000 0.403 190 V N -1.539 118.388 119.914 0.021 0.000 3.203 190 V HA 0.881 5.001 4.120 0.000 0.000 0.305 190 V C -0.904 175.122 176.094 -0.114 0.000 1.361 190 V CA -1.226 61.010 62.300 -0.106 0.000 1.066 190 V CB 1.741 33.375 31.823 -0.316 0.000 1.085 190 V HN 1.079 nan 8.190 nan 0.000 0.456 191 R N 0.227 120.649 120.500 -0.130 0.000 2.698 191 R HA 0.729 5.069 4.340 0.000 0.000 0.275 191 R C -1.596 174.580 176.300 -0.207 0.000 1.001 191 R CA -0.834 55.172 56.100 -0.156 0.000 0.896 191 R CB 2.438 32.636 30.300 -0.171 0.000 1.218 191 R HN 0.712 nan 8.270 nan 0.000 0.462 192 L N 1.215 122.286 121.223 -0.252 0.000 2.326 192 L HA 0.401 4.741 4.340 0.000 0.000 0.278 192 L C -0.146 176.399 176.870 -0.541 0.000 1.092 192 L CA -0.662 53.900 54.840 -0.464 0.000 0.810 192 L CB 1.366 43.071 42.059 -0.590 0.000 1.153 192 L HN 0.551 nan 8.230 nan 0.000 0.439 193 C N 4.151 123.109 119.300 -0.571 0.000 2.322 193 C HA 0.558 5.018 4.460 0.000 0.000 0.324 193 C C -0.313 174.330 174.990 -0.577 0.000 1.284 193 C CA -0.677 58.106 59.018 -0.392 0.000 1.606 193 C CB -0.335 27.306 27.740 -0.166 0.000 2.251 193 C HN 0.575 nan 8.230 nan 0.000 0.502 194 F N 4.600 124.474 119.950 -0.127 0.000 2.325 194 F HA 0.407 4.934 4.527 0.000 0.000 0.369 194 F C 0.581 176.279 175.800 -0.170 0.000 1.095 194 F CA -0.197 57.722 58.000 -0.134 0.000 1.082 194 F CB 0.756 39.706 39.000 -0.084 0.000 1.289 194 F HN 0.495 nan 8.300 nan 0.000 0.462 195 Q N 2.711 122.452 119.800 -0.099 0.000 2.331 195 Q HA 0.481 4.821 4.340 0.000 0.000 0.257 195 Q C -0.707 175.051 176.000 -0.404 0.000 0.957 195 Q CA -0.602 55.014 55.803 -0.311 0.000 0.923 195 Q CB 2.327 30.837 28.738 -0.380 0.000 1.212 195 Q HN 0.411 nan 8.270 nan 0.000 0.443 196 V N 4.056 123.721 119.914 -0.416 0.000 2.532 196 V HA 0.454 4.574 4.120 0.000 0.000 0.295 196 V C -0.785 175.010 176.094 -0.500 0.000 1.041 196 V CA -0.374 61.741 62.300 -0.309 0.000 0.926 196 V CB 0.810 32.554 31.823 -0.131 0.000 0.992 196 V HN 0.559 nan 8.190 nan 0.000 0.457 197 F N 4.445 124.394 119.950 -0.002 0.000 2.507 197 F HA 0.557 5.084 4.527 0.000 0.000 0.328 197 F C 0.044 175.904 175.800 0.100 0.000 1.136 197 F CA -0.612 57.411 58.000 0.039 0.000 0.930 197 F CB 1.370 40.426 39.000 0.093 0.000 1.166 197 F HN 0.161 nan 8.300 nan 0.000 0.436 198 L N 2.041 123.361 121.223 0.162 0.000 2.418 198 L HA 0.316 4.656 4.340 0.000 0.000 0.265 198 L C 0.633 177.602 176.870 0.165 0.000 1.143 198 L CA -0.629 54.222 54.840 0.018 0.000 0.809 198 L CB 0.936 42.746 42.059 -0.414 0.000 1.124 198 L HN 0.640 nan 8.230 nan 0.000 0.456 199 E N 0.502 120.801 120.200 0.167 0.000 2.415 199 E HA 0.080 4.430 4.350 0.000 0.000 0.262 199 E C 0.407 176.968 176.600 -0.064 0.000 1.038 199 E CA 0.313 56.611 56.400 -0.170 0.000 0.921 199 E CB 1.192 30.788 29.700 -0.173 0.000 0.950 199 E HN 0.724 nan 8.360 nan 0.000 0.438 200 G N 1.770 110.495 108.800 -0.126 0.000 2.832 200 G HA2 -0.157 3.803 3.960 0.000 0.000 0.187 200 G HA3 -0.157 3.803 3.960 0.000 0.000 0.187 200 G C 0.721 175.605 174.900 -0.027 0.000 1.817 200 G CA 0.614 45.683 45.100 -0.051 0.000 0.896 200 G HN 0.592 nan 8.290 nan 0.000 0.453 201 Q N -1.164 118.613 119.800 -0.039 0.000 2.167 201 Q HA 0.099 4.440 4.340 0.000 0.000 0.251 201 Q C 0.722 176.697 176.000 -0.043 0.000 0.768 201 Q CA 0.020 55.808 55.803 -0.025 0.000 0.944 201 Q CB 0.523 29.255 28.738 -0.011 0.000 1.179 201 Q HN 0.544 nan 8.270 nan 0.000 0.478 202 Q N 2.386 122.150 119.800 -0.060 0.000 2.678 202 Q HA 0.172 4.512 4.340 0.000 0.000 0.222 202 Q C -0.404 175.533 176.000 -0.105 0.000 1.281 202 Q CA -0.254 55.508 55.803 -0.067 0.000 0.994 202 Q CB 0.117 28.818 28.738 -0.062 0.000 1.452 202 Q HN 0.093 nan 8.270 nan 0.000 0.570 203 R N 2.159 122.603 120.500 -0.092 0.000 2.695 203 R HA -0.179 4.161 4.340 0.000 0.000 0.304 203 R C 0.660 176.876 176.300 -0.140 0.000 0.836 203 R CA 1.624 57.656 56.100 -0.112 0.000 1.135 203 R CB -0.359 29.902 30.300 -0.066 0.000 0.882 203 R HN 0.947 nan 8.270 nan 0.000 0.413 204 G N 3.882 112.539 108.800 -0.238 0.000 2.194 204 G HA2 -0.233 3.727 3.960 0.000 0.000 0.236 204 G HA3 -0.233 3.727 3.960 0.000 0.000 0.236 204 G C -0.184 174.530 174.900 -0.311 0.000 0.987 204 G CA -0.055 44.911 45.100 -0.223 0.000 0.635 204 G HN 0.578 nan 8.290 nan 0.000 0.520 205 R N 0.231 120.516 120.500 -0.357 0.000 2.239 205 R HA 0.467 4.807 4.340 0.000 0.000 0.332 205 R C -0.712 175.346 176.300 -0.403 0.000 0.988 205 R CA -0.762 55.184 56.100 -0.257 0.000 0.859 205 R CB 0.099 30.317 30.300 -0.136 0.000 1.148 205 R HN 0.157 nan 8.270 nan 0.000 0.482 206 F N 1.592 121.517 119.950 -0.041 0.000 2.494 206 F HA 0.123 4.650 4.527 0.000 0.000 0.351 206 F C 1.667 177.424 175.800 -0.072 0.000 1.205 206 F CA 0.164 58.154 58.000 -0.017 0.000 1.125 206 F CB 0.674 39.680 39.000 0.010 0.000 1.268 206 F HN 0.345 nan 8.300 nan 0.000 0.593 207 T N -0.096 114.480 114.554 0.036 0.000 3.046 207 T HA 0.019 4.369 4.350 0.000 0.000 0.242 207 T C 0.632 175.406 174.700 0.124 0.000 1.018 207 T CA 0.356 62.475 62.100 0.031 0.000 1.131 207 T CB 0.088 68.947 68.868 -0.015 0.000 0.904 207 T HN 0.216 nan 8.240 nan 0.000 0.459 208 E N 3.377 123.649 120.200 0.120 0.000 2.166 208 E HA 0.205 4.555 4.350 0.000 0.000 0.279 208 E C -2.484 174.216 176.600 0.167 0.000 1.095 208 E CA -2.454 54.006 56.400 0.101 0.000 0.888 208 E CB 0.710 30.415 29.700 0.009 0.000 1.041 208 E HN 0.336 nan 8.360 nan 0.000 0.414 209 P HA 0.276 nan 4.420 nan 0.000 0.294 209 P C -0.119 177.126 177.300 -0.092 0.000 1.294 209 P CA -0.438 62.686 63.100 0.040 0.000 0.827 209 P CB 1.289 33.064 31.700 0.124 0.000 0.992 210 L N 1.687 122.798 121.223 -0.186 0.000 2.431 210 L HA 0.383 4.723 4.340 0.000 0.000 0.260 210 L C 1.465 178.247 176.870 -0.147 0.000 1.098 210 L CA -0.620 54.148 54.840 -0.119 0.000 0.800 210 L CB 0.761 42.760 42.059 -0.100 0.000 1.210 210 L HN 0.386 nan 8.230 nan 0.000 0.465 211 T N 0.444 114.953 114.554 -0.075 0.000 2.870 211 T HA 0.230 4.580 4.350 0.000 0.000 0.300 211 T C -2.277 172.356 174.700 -0.112 0.000 0.989 211 T CA -1.119 60.929 62.100 -0.086 0.000 1.139 211 T CB 0.693 69.551 68.868 -0.017 0.000 0.920 211 T HN 0.239 nan 8.240 nan 0.000 0.537 212 P HA 0.206 nan 4.420 nan 0.000 0.265 212 P C -1.036 176.239 177.300 -0.042 0.000 1.187 212 P CA -0.300 62.640 63.100 -0.267 0.000 0.766 212 P CB 0.489 31.765 31.700 -0.706 0.000 0.820 213 V N 4.267 124.217 119.914 0.061 0.000 2.656 213 V HA 0.324 4.444 4.120 0.000 0.000 0.307 213 V C -0.063 176.153 176.094 0.203 0.000 1.051 213 V CA -0.655 61.741 62.300 0.161 0.000 0.893 213 V CB 2.504 34.416 31.823 0.149 0.000 0.999 213 V HN 0.201 nan 8.190 nan 0.000 0.426 214 V N 4.256 124.267 119.914 0.162 0.000 2.581 214 V HA 0.577 4.697 4.120 0.000 0.000 0.303 214 V C 0.382 176.506 176.094 0.051 0.000 1.041 214 V CA -0.230 62.093 62.300 0.038 0.000 0.907 214 V CB 2.576 34.271 31.823 -0.214 0.000 0.994 214 V HN 1.054 nan 8.190 nan 0.000 0.442 215 S N 3.254 118.985 115.700 0.051 0.000 2.669 215 S HA 0.423 4.893 4.470 0.000 0.000 0.270 215 S C -0.323 174.269 174.600 -0.014 0.000 1.225 215 S CA -0.869 57.378 58.200 0.079 0.000 0.991 215 S CB 1.027 64.311 63.200 0.140 0.000 0.987 215 S HN 0.658 nan 8.310 nan 0.000 0.552 216 D N 0.543 120.940 120.400 -0.004 0.000 2.362 216 D HA 0.250 4.890 4.640 0.000 0.000 0.238 216 D C 0.360 176.600 176.300 -0.100 0.000 1.212 216 D CA -0.099 53.878 54.000 -0.039 0.000 0.902 216 D CB 0.094 40.880 40.800 -0.025 0.000 1.180 216 D HN 0.545 nan 8.370 nan 0.000 0.445 217 I N 0.702 121.173 120.570 -0.164 0.000 2.692 217 I HA 0.031 4.201 4.170 0.000 0.000 0.284 217 I C 0.434 176.275 176.117 -0.459 0.000 1.159 217 I CA 0.248 61.347 61.300 -0.336 0.000 1.423 217 I CB 0.281 37.998 38.000 -0.471 0.000 1.380 217 I HN 0.039 nan 8.210 nan 0.000 0.580 218 I N 6.332 126.684 120.570 -0.363 0.000 2.362 218 I HA 0.258 4.428 4.170 0.000 0.000 0.289 218 I C -1.042 175.008 176.117 -0.111 0.000 0.994 218 I CA -0.564 60.639 61.300 -0.163 0.000 1.158 218 I CB 0.939 38.946 38.000 0.012 0.000 1.315 218 I HN 0.339 nan 8.210 nan 0.000 0.451 219 Y N 3.661 124.065 120.300 0.173 0.000 2.331 219 Y HA 0.227 4.777 4.550 0.000 0.000 0.338 219 Y C 0.358 176.158 175.900 -0.167 0.000 0.992 219 Y CA -1.223 56.911 58.100 0.057 0.000 1.121 219 Y CB 0.699 39.169 38.460 0.017 0.000 1.184 219 Y HN 0.448 nan 8.280 nan 0.000 0.469 220 D N 3.550 123.665 120.400 -0.474 0.000 2.451 220 D HA -0.083 4.557 4.640 0.000 0.000 0.254 220 D C -0.083 175.971 176.300 -0.410 0.000 1.204 220 D CA 0.151 53.457 54.000 -1.157 0.000 0.896 220 D CB 0.516 40.526 40.800 -1.318 0.000 1.136 220 D HN 0.478 nan 8.370 nan 0.000 0.499 221 K N 4.885 125.119 120.400 -0.276 0.000 2.278 221 K HA 0.020 4.340 4.320 0.000 0.000 0.289 221 K C 0.410 176.956 176.600 -0.091 0.000 1.080 221 K CA -0.525 55.704 56.287 -0.098 0.000 0.934 221 K CB 0.202 32.690 32.500 -0.020 0.000 1.093 221 K HN 0.420 nan 8.250 nan 0.000 0.459 222 K N 0.000 120.357 120.400 -0.071 0.000 2.780 222 K HA 0.000 4.320 4.320 0.000 0.000 0.191 222 K CA 0.000 56.262 56.287 -0.042 0.000 0.838 222 K CB 0.000 32.489 32.500 -0.019 0.000 1.064 222 K HN 0.000 nan 8.250 nan 0.000 0.543