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 2wfw_1_C DATA FIRST_RESID 80 DATA SEQUENCE PSGYGVLLSV HEDKTVDVFT SGRKMRLTCS PNIDTDTLAL GQTVRLNEAL DATA SEQUENCE TIVEAGTYEQ VGEISTLREV LDDGLRALVV GHADEERIVW LAAPLAAVFA DATA SEQUENCE DPEXXXXXXX XXXXXXXXXX GDSLLVDTKA GYAFERIPKA E 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 80 P HA 0.000 nan 4.420 nan 0.000 0.216 80 P C 0.000 177.256 177.300 -0.073 0.000 1.155 80 P CA 0.000 63.076 63.100 -0.041 0.000 0.800 80 P CB 0.000 31.683 31.700 -0.027 0.000 0.726 81 S N -0.348 115.286 115.700 -0.110 0.000 2.501 81 S HA 0.821 5.290 4.470 -0.000 0.000 0.301 81 S C 0.179 174.637 174.600 -0.237 0.000 1.096 81 S CA -0.298 57.782 58.200 -0.201 0.000 1.063 81 S CB 1.847 64.863 63.200 -0.308 0.000 1.042 81 S HN 0.742 nan 8.310 nan 0.000 0.494 82 G N 0.476 109.136 108.800 -0.233 0.000 2.537 82 G HA2 0.656 4.616 3.960 -0.000 0.000 0.297 82 G HA3 0.656 4.616 3.960 -0.000 0.000 0.297 82 G C -1.581 173.095 174.900 -0.373 0.000 1.310 82 G CA -0.312 44.678 45.100 -0.183 0.000 1.027 82 G HN 0.551 nan 8.290 nan 0.000 0.505 83 Y N -1.977 118.310 120.300 -0.022 0.000 2.609 83 Y HA 0.667 5.217 4.550 -0.000 0.000 0.342 83 Y C 0.635 176.528 175.900 -0.012 0.000 1.058 83 Y CA -0.160 57.927 58.100 -0.022 0.000 1.055 83 Y CB 2.669 41.115 38.460 -0.024 0.000 1.292 83 Y HN 0.897 nan 8.280 nan 0.000 0.476 84 G N -0.179 108.734 108.800 0.187 0.000 2.684 84 G HA2 0.541 4.501 3.960 -0.000 0.000 0.290 84 G HA3 0.541 4.501 3.960 -0.000 0.000 0.290 84 G C -2.224 172.748 174.900 0.120 0.000 1.425 84 G CA -0.801 44.378 45.100 0.132 0.000 0.822 84 G HN 0.405 nan 8.290 nan 0.000 0.482 85 V N 1.786 121.795 119.914 0.158 0.000 2.407 85 V HA 0.323 4.443 4.120 -0.000 0.000 0.278 85 V C 0.389 176.505 176.094 0.036 0.000 1.037 85 V CA -0.910 61.451 62.300 0.102 0.000 0.900 85 V CB 1.470 33.410 31.823 0.195 0.000 0.983 85 V HN 0.653 nan 8.190 nan 0.000 0.459 86 L N 5.916 127.101 121.223 -0.064 0.000 2.500 86 L HA 0.117 4.457 4.340 -0.000 0.000 0.272 86 L C 0.553 177.316 176.870 -0.178 0.000 1.149 86 L CA 0.420 55.201 54.840 -0.098 0.000 0.897 86 L CB 0.815 42.806 42.059 -0.113 0.000 1.178 86 L HN 0.567 nan 8.230 nan 0.000 0.473 87 L N 4.075 125.255 121.223 -0.071 0.000 2.200 87 L HA 0.166 4.506 4.340 -0.000 0.000 0.200 87 L C 1.067 177.829 176.870 -0.181 0.000 1.072 87 L CA 0.901 55.733 54.840 -0.013 0.000 0.787 87 L CB -0.561 41.559 42.059 0.102 0.000 0.957 87 L HN 0.837 nan 8.230 nan 0.000 0.459 88 S N -2.244 113.324 115.700 -0.220 0.000 2.565 88 S HA 0.665 5.135 4.470 -0.000 0.000 0.269 88 S C -1.100 173.262 174.600 -0.396 0.000 1.153 88 S CA -0.847 57.161 58.200 -0.320 0.000 0.835 88 S CB 1.957 64.946 63.200 -0.352 0.000 1.122 88 S HN -0.227 nan 8.310 nan 0.000 0.462 89 V N 3.331 123.037 119.914 -0.347 0.000 2.448 89 V HA 0.513 4.632 4.120 -0.000 0.000 0.295 89 V C -0.493 175.429 176.094 -0.286 0.000 1.025 89 V CA -0.587 61.528 62.300 -0.309 0.000 0.859 89 V CB 1.204 32.942 31.823 -0.142 0.000 0.988 89 V HN 0.930 nan 8.190 nan 0.000 0.431 90 H N 2.758 121.818 119.070 -0.017 0.000 2.495 90 H HA 0.359 4.915 4.556 -0.000 0.000 0.350 90 H C 0.842 176.166 175.328 -0.006 0.000 1.202 90 H CA -0.633 55.409 56.048 -0.010 0.000 1.322 90 H CB 1.454 31.214 29.762 -0.004 0.000 1.544 90 H HN 0.583 nan 8.280 nan 0.000 0.565 91 E N 0.843 121.127 120.200 0.140 0.000 2.204 91 E HA -0.136 4.214 4.350 -0.000 0.000 0.195 91 E C 0.850 177.485 176.600 0.059 0.000 0.990 91 E CA 1.037 57.480 56.400 0.071 0.000 0.821 91 E CB -0.030 29.702 29.700 0.052 0.000 0.750 91 E HN 0.615 nan 8.360 nan 0.000 0.477 92 D N -0.029 120.415 120.400 0.074 0.000 2.328 92 D HA -0.052 4.588 4.640 -0.000 0.000 0.226 92 D C 0.335 176.667 176.300 0.052 0.000 1.066 92 D CA 0.103 54.133 54.000 0.049 0.000 0.861 92 D CB -0.007 40.812 40.800 0.032 0.000 0.912 92 D HN 0.025 nan 8.370 nan 0.000 0.521 93 K N -1.412 119.025 120.400 0.062 0.000 3.587 93 K HA -0.178 4.142 4.320 -0.000 0.000 0.294 93 K C 0.437 177.065 176.600 0.046 0.000 1.279 93 K CA 1.302 57.613 56.287 0.039 0.000 1.004 93 K CB -2.509 30.003 32.500 0.021 0.000 1.276 93 K HN 0.537 nan 8.250 nan 0.000 0.459 94 T N -0.779 113.833 114.554 0.096 0.000 2.766 94 T HA 0.485 4.835 4.350 -0.000 0.000 0.295 94 T C 0.507 175.270 174.700 0.106 0.000 1.024 94 T CA -0.191 61.982 62.100 0.121 0.000 1.018 94 T CB 1.564 70.531 68.868 0.165 0.000 1.002 94 T HN 0.410 nan 8.240 nan 0.000 0.532 95 V N -1.819 118.134 119.914 0.065 0.000 2.841 95 V HA 0.599 4.719 4.120 -0.000 0.000 0.310 95 V C -1.332 174.753 176.094 -0.015 0.000 1.090 95 V CA -1.272 60.970 62.300 -0.096 0.000 0.930 95 V CB 1.979 33.757 31.823 -0.074 0.000 1.014 95 V HN 0.834 nan 8.190 nan 0.000 0.425 96 D N 2.395 122.739 120.400 -0.093 0.000 2.256 96 D HA 0.682 5.321 4.640 -0.000 0.000 0.250 96 D C -0.417 175.908 176.300 0.041 0.000 1.093 96 D CA 0.179 54.218 54.000 0.066 0.000 0.882 96 D CB 1.904 42.774 40.800 0.117 0.000 1.185 96 D HN 0.592 nan 8.370 nan 0.000 0.437 97 V N 2.825 122.791 119.914 0.087 0.000 2.760 97 V HA 0.295 4.415 4.120 -0.000 0.000 0.309 97 V C -0.802 175.391 176.094 0.165 0.000 1.077 97 V CA -1.010 61.349 62.300 0.097 0.000 0.910 97 V CB 2.038 33.889 31.823 0.046 0.000 1.008 97 V HN 0.367 nan 8.190 nan 0.000 0.424 98 F N 3.538 123.533 119.950 0.076 0.000 2.371 98 F HA 0.683 5.210 4.527 0.000 0.000 0.363 98 F C 0.248 176.097 175.800 0.082 0.000 1.122 98 F CA 0.384 58.443 58.000 0.097 0.000 1.129 98 F CB 1.100 40.185 39.000 0.141 0.000 1.173 98 F HN 0.548 nan 8.300 nan 0.000 0.489 99 T N 3.327 117.685 114.554 -0.326 0.000 2.956 99 T HA 0.319 4.668 4.350 -0.000 0.000 0.312 99 T C -0.192 174.340 174.700 -0.279 0.000 1.151 99 T CA -0.382 61.612 62.100 -0.177 0.000 1.024 99 T CB 1.240 70.070 68.868 -0.064 0.000 1.140 99 T HN 0.560 nan 8.240 nan 0.000 0.473 100 S N 2.303 117.913 115.700 -0.150 0.000 3.486 100 S HA -0.166 4.304 4.470 -0.000 0.000 0.371 100 S C 1.294 175.768 174.600 -0.209 0.000 1.001 100 S CA 1.716 59.843 58.200 -0.121 0.000 1.164 100 S CB -1.691 61.460 63.200 -0.083 0.000 0.911 100 S HN 2.142 nan 8.310 nan 0.000 0.472 101 G N 0.445 109.037 108.800 -0.347 0.000 2.148 101 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.254 101 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.254 101 G C -0.133 174.431 174.900 -0.560 0.000 0.981 101 G CA 0.758 45.667 45.100 -0.318 0.000 0.670 101 G HN 1.210 nan 8.290 nan 0.000 0.528 102 R N -1.587 118.338 120.500 -0.959 0.000 2.734 102 R HA 0.698 5.038 4.340 -0.000 0.000 0.271 102 R C -0.705 175.304 176.300 -0.485 0.000 1.021 102 R CA -1.090 54.680 56.100 -0.550 0.000 0.893 102 R CB 1.064 31.264 30.300 -0.166 0.000 1.244 102 R HN 0.096 nan 8.270 nan 0.000 0.464 103 K N 2.237 122.643 120.400 0.010 0.000 2.339 103 K HA 0.293 4.613 4.320 -0.000 0.000 0.286 103 K C -0.742 175.898 176.600 0.066 0.000 1.050 103 K CA -0.004 56.381 56.287 0.164 0.000 0.956 103 K CB 0.713 33.379 32.500 0.277 0.000 0.990 103 K HN 0.519 nan 8.250 nan 0.000 0.475 104 M N 3.128 122.764 119.600 0.060 0.000 2.572 104 M HA 0.375 4.855 4.480 -0.000 0.000 0.299 104 M C -0.561 175.785 176.300 0.076 0.000 1.205 104 M CA -0.959 54.367 55.300 0.044 0.000 0.876 104 M CB 2.395 34.997 32.600 0.003 0.000 1.728 104 M HN 0.445 nan 8.290 nan 0.000 0.458 105 R N 2.231 122.774 120.500 0.071 0.000 2.265 105 R HA 0.740 5.080 4.340 -0.000 0.000 0.328 105 R C -1.788 174.549 176.300 0.062 0.000 0.969 105 R CA -0.228 55.931 56.100 0.098 0.000 0.832 105 R CB 0.720 31.073 30.300 0.088 0.000 1.139 105 R HN 0.704 nan 8.270 nan 0.000 0.457 106 L N 2.266 123.524 121.223 0.059 0.000 2.301 106 L HA 0.565 4.905 4.340 -0.000 0.000 0.264 106 L C 0.189 177.077 176.870 0.030 0.000 1.016 106 L CA -1.180 53.678 54.840 0.029 0.000 0.821 106 L CB 2.305 44.370 42.059 0.011 0.000 1.346 106 L HN 0.654 nan 8.230 nan 0.000 0.429 107 T N -2.445 112.117 114.554 0.014 0.000 2.867 107 T HA 0.502 4.852 4.350 -0.000 0.000 0.282 107 T C -0.277 174.421 174.700 -0.003 0.000 1.000 107 T CA -0.657 61.449 62.100 0.010 0.000 1.042 107 T CB 1.183 70.054 68.868 0.005 0.000 0.973 107 T HN 0.490 nan 8.240 nan 0.000 0.465 108 C N 2.385 121.682 119.300 -0.005 0.000 2.405 108 C HA 0.696 5.156 4.460 -0.000 0.000 0.365 108 C C 1.319 176.301 174.990 -0.014 0.000 1.233 108 C CA -0.623 58.386 59.018 -0.014 0.000 2.230 108 C CB 0.859 28.590 27.740 -0.016 0.000 2.443 108 C HN 1.099 nan 8.230 nan 0.000 0.556 109 S N 2.459 118.147 115.700 -0.020 0.000 2.558 109 S HA 0.049 4.519 4.470 -0.000 0.000 0.287 109 S C -1.302 173.289 174.600 -0.015 0.000 1.321 109 S CA -0.432 57.756 58.200 -0.019 0.000 1.048 109 S CB 0.430 63.616 63.200 -0.023 0.000 0.844 109 S HN 0.620 nan 8.310 nan 0.000 0.512 110 P HA -0.080 nan 4.420 nan 0.000 0.219 110 P C 1.256 178.549 177.300 -0.011 0.000 1.146 110 P CA 0.821 63.915 63.100 -0.010 0.000 0.808 110 P CB -0.031 31.664 31.700 -0.009 0.000 0.779 111 N N -0.426 118.266 118.700 -0.013 0.000 2.192 111 N HA -0.110 4.630 4.740 -0.000 0.000 0.188 111 N C 0.363 175.864 175.510 -0.015 0.000 1.013 111 N CA 0.795 53.836 53.050 -0.014 0.000 0.863 111 N CB -0.510 37.968 38.487 -0.016 0.000 0.990 111 N HN -0.035 nan 8.380 nan 0.000 0.430 112 I N 1.387 121.947 120.570 -0.017 0.000 2.416 112 I HA 0.032 4.202 4.170 -0.000 0.000 0.288 112 I C 0.054 176.162 176.117 -0.015 0.000 1.051 112 I CA -0.482 60.807 61.300 -0.019 0.000 1.375 112 I CB 0.451 38.438 38.000 -0.023 0.000 1.407 112 I HN 0.085 nan 8.210 nan 0.000 0.516 113 D N 5.211 125.602 120.400 -0.015 0.000 2.393 113 D HA 0.067 4.706 4.640 -0.000 0.000 0.232 113 D C 1.350 177.641 176.300 -0.015 0.000 1.192 113 D CA -0.164 53.828 54.000 -0.012 0.000 0.882 113 D CB 0.968 41.762 40.800 -0.010 0.000 1.038 113 D HN 0.666 nan 8.370 nan 0.000 0.499 114 T N 0.457 115.002 114.554 -0.014 0.000 2.962 114 T HA -0.183 4.167 4.350 -0.000 0.000 0.270 114 T C 1.391 176.080 174.700 -0.018 0.000 1.088 114 T CA 0.771 62.860 62.100 -0.019 0.000 1.127 114 T CB -0.006 68.852 68.868 -0.017 0.000 0.883 114 T HN 0.226 nan 8.240 nan 0.000 0.493 115 D N 1.923 122.316 120.400 -0.011 0.000 2.350 115 D HA -0.051 4.589 4.640 -0.000 0.000 0.216 115 D C 2.066 178.362 176.300 -0.007 0.000 0.968 115 D CA 1.361 55.356 54.000 -0.008 0.000 0.894 115 D CB -0.173 40.626 40.800 -0.003 0.000 0.909 115 D HN 0.686 nan 8.370 nan 0.000 0.520 116 T N -2.656 111.892 114.554 -0.009 0.000 3.069 116 T HA 0.202 4.552 4.350 -0.000 0.000 0.252 116 T C 0.958 175.651 174.700 -0.012 0.000 1.053 116 T CA -0.391 61.705 62.100 -0.007 0.000 0.964 116 T CB -0.164 68.699 68.868 -0.008 0.000 1.005 116 T HN -0.038 nan 8.240 nan 0.000 0.532 117 L N 1.993 123.203 121.223 -0.021 0.000 2.461 117 L HA 0.549 4.889 4.340 -0.000 0.000 0.272 117 L C 0.449 177.310 176.870 -0.015 0.000 1.197 117 L CA -0.588 54.233 54.840 -0.032 0.000 0.836 117 L CB 0.433 42.464 42.059 -0.045 0.000 1.105 117 L HN 0.299 nan 8.230 nan 0.000 0.477 118 A N 4.155 126.967 122.820 -0.013 0.000 2.343 118 A HA 0.602 4.922 4.320 -0.000 0.000 0.308 118 A C -0.580 177.041 177.584 0.062 0.000 1.092 118 A CA -0.675 51.393 52.037 0.052 0.000 0.751 118 A CB 0.846 19.916 19.000 0.118 0.000 1.203 118 A HN 0.619 nan 8.150 nan 0.000 0.452 119 L N 2.137 123.412 121.223 0.087 0.000 2.540 119 L HA 0.334 4.673 4.340 -0.000 0.000 0.276 119 L C 1.543 178.472 176.870 0.097 0.000 1.212 119 L CA 1.552 56.431 54.840 0.066 0.000 0.893 119 L CB 0.284 42.424 42.059 0.135 0.000 1.138 119 L HN 1.305 nan 8.230 nan 0.000 0.491 120 G N 1.473 110.107 108.800 -0.278 0.000 2.217 120 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.246 120 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.246 120 G C 0.229 175.186 174.900 0.094 0.000 0.990 120 G CA 0.244 45.119 45.100 -0.375 0.000 0.627 120 G HN 0.728 nan 8.290 nan 0.000 0.522 121 Q N 0.821 120.570 119.800 -0.086 0.000 2.417 121 Q HA 0.563 4.902 4.340 -0.000 0.000 0.241 121 Q C -0.333 175.538 176.000 -0.215 0.000 1.008 121 Q CA 0.334 55.892 55.803 -0.407 0.000 0.901 121 Q CB 0.556 28.952 28.738 -0.570 0.000 1.259 121 Q HN 0.144 nan 8.270 nan 0.000 0.489 122 T N 1.975 116.389 114.554 -0.234 0.000 2.851 122 T HA 0.382 4.732 4.350 -0.000 0.000 0.298 122 T C -0.159 174.519 174.700 -0.036 0.000 0.977 122 T CA -0.561 61.477 62.100 -0.104 0.000 1.126 122 T CB 0.754 69.537 68.868 -0.141 0.000 0.916 122 T HN 0.512 nan 8.240 nan 0.000 0.529 123 V N 2.000 121.938 119.914 0.040 0.000 2.715 123 V HA 0.715 4.834 4.120 -0.000 0.000 0.310 123 V C -0.170 175.985 176.094 0.101 0.000 1.054 123 V CA -1.438 60.887 62.300 0.042 0.000 0.928 123 V CB 1.720 33.538 31.823 -0.008 0.000 1.007 123 V HN 0.799 nan 8.190 nan 0.000 0.437 124 R N 2.749 123.249 120.500 -0.001 0.000 2.368 124 R HA 0.770 5.110 4.340 -0.000 0.000 0.302 124 R C -1.274 174.906 176.300 -0.200 0.000 1.002 124 R CA -0.673 55.281 56.100 -0.243 0.000 0.929 124 R CB 1.264 31.390 30.300 -0.290 0.000 1.073 124 R HN 0.895 nan 8.270 nan 0.000 0.464 125 L N 3.982 125.052 121.223 -0.254 0.000 2.346 125 L HA 0.417 4.757 4.340 -0.000 0.000 0.276 125 L C -0.075 176.701 176.870 -0.157 0.000 1.006 125 L CA -1.357 53.391 54.840 -0.154 0.000 0.817 125 L CB 1.704 43.695 42.059 -0.114 0.000 1.272 125 L HN 0.779 nan 8.230 nan 0.000 0.421 126 N N 0.611 119.246 118.700 -0.107 0.000 2.322 126 N HA 0.012 4.752 4.740 -0.000 0.000 0.270 126 N C 0.511 175.977 175.510 -0.074 0.000 1.286 126 N CA -0.337 52.660 53.050 -0.090 0.000 0.948 126 N CB 0.477 38.924 38.487 -0.067 0.000 1.164 126 N HN 0.579 nan 8.380 nan 0.000 0.551 127 E N -1.030 119.134 120.200 -0.059 0.000 2.204 127 E HA -0.103 4.247 4.350 -0.000 0.000 0.195 127 E C 1.158 177.734 176.600 -0.040 0.000 0.990 127 E CA 1.086 57.457 56.400 -0.048 0.000 0.821 127 E CB -0.243 29.433 29.700 -0.039 0.000 0.750 127 E HN 0.712 nan 8.360 nan 0.000 0.477 128 A N 0.383 123.181 122.820 -0.037 0.000 2.235 128 A HA 0.060 4.380 4.320 -0.000 0.000 0.208 128 A C 1.224 178.789 177.584 -0.031 0.000 1.172 128 A CA 0.194 52.213 52.037 -0.030 0.000 0.786 128 A CB -0.287 18.697 19.000 -0.026 0.000 0.804 128 A HN 0.406 nan 8.150 nan 0.000 0.479 129 L N -1.387 119.812 121.223 -0.039 0.000 4.351 129 L HA -0.172 4.168 4.340 -0.000 0.000 0.410 129 L C -0.062 176.787 176.870 -0.034 0.000 1.150 129 L CA 0.288 55.105 54.840 -0.040 0.000 0.961 129 L CB -2.954 39.086 42.059 -0.031 0.000 2.130 129 L HN 0.293 nan 8.230 nan 0.000 0.787 130 T N 1.361 115.893 114.554 -0.037 0.000 2.884 130 T HA 0.453 4.803 4.350 -0.000 0.000 0.298 130 T C 0.471 175.145 174.700 -0.043 0.000 0.998 130 T CA -0.401 61.679 62.100 -0.033 0.000 1.124 130 T CB 1.374 70.224 68.868 -0.030 0.000 0.931 130 T HN 0.031 nan 8.240 nan 0.000 0.531 131 I N 4.107 124.655 120.570 -0.036 0.000 2.452 131 I HA 0.040 4.210 4.170 -0.000 0.000 0.287 131 I C 1.301 177.391 176.117 -0.045 0.000 1.079 131 I CA 0.189 61.463 61.300 -0.043 0.000 1.387 131 I CB 0.868 38.848 38.000 -0.033 0.000 1.404 131 I HN 0.557 nan 8.210 nan 0.000 0.522 132 V N 1.933 121.812 119.914 -0.058 0.000 3.645 132 V HA 0.426 4.546 4.120 -0.000 0.000 0.275 132 V C 0.406 176.472 176.094 -0.046 0.000 1.356 132 V CA 0.151 62.420 62.300 -0.053 0.000 1.051 132 V CB -0.286 31.499 31.823 -0.062 0.000 0.828 132 V HN 0.760 nan 8.190 nan 0.000 0.441 133 E N -0.087 120.086 120.200 -0.046 0.000 2.378 133 E HA 0.701 5.051 4.350 -0.000 0.000 0.283 133 E C -1.396 175.189 176.600 -0.026 0.000 0.979 133 E CA -0.219 56.162 56.400 -0.032 0.000 0.795 133 E CB 2.239 31.925 29.700 -0.023 0.000 1.221 133 E HN 0.456 nan 8.360 nan 0.000 0.428 134 A N 2.142 124.942 122.820 -0.032 0.000 2.342 134 A HA 0.853 5.173 4.320 -0.000 0.000 0.323 134 A C -0.101 177.445 177.584 -0.063 0.000 1.125 134 A CA 0.217 52.224 52.037 -0.050 0.000 0.785 134 A CB 1.571 20.532 19.000 -0.065 0.000 1.221 134 A HN 0.599 nan 8.150 nan 0.000 0.463 135 G N -0.104 108.642 108.800 -0.091 0.000 3.212 135 G HA2 0.650 4.609 3.960 -0.000 0.000 0.188 135 G HA3 0.650 4.609 3.960 -0.000 0.000 0.188 135 G C 0.340 175.103 174.900 -0.229 0.000 1.254 135 G CA 0.338 45.371 45.100 -0.110 0.000 0.957 135 G HN 1.170 nan 8.290 nan 0.000 0.596 136 T N -2.533 111.888 114.554 -0.221 0.000 2.833 136 T HA 0.557 4.907 4.350 -0.000 0.000 0.292 136 T C -0.447 174.000 174.700 -0.423 0.000 1.031 136 T CA -0.303 61.633 62.100 -0.272 0.000 0.937 136 T CB 0.705 69.509 68.868 -0.107 0.000 1.256 136 T HN 0.268 nan 8.240 nan 0.000 0.551 137 Y N 0.133 120.367 120.300 -0.110 0.000 2.403 137 Y HA 0.392 4.941 4.550 -0.000 0.000 0.323 137 Y C 1.133 176.820 175.900 -0.356 0.000 1.226 137 Y CA -1.031 56.948 58.100 -0.202 0.000 1.235 137 Y CB 0.555 38.975 38.460 -0.067 0.000 1.248 137 Y HN 0.652 nan 8.280 nan 0.000 0.489 138 E N 1.245 121.110 120.200 -0.558 0.000 2.502 138 E HA -0.119 4.231 4.350 -0.000 0.000 0.261 138 E C -0.127 176.276 176.600 -0.329 0.000 0.974 138 E CA 0.521 56.569 56.400 -0.587 0.000 0.936 138 E CB 0.407 29.492 29.700 -1.025 0.000 0.926 138 E HN 0.711 nan 8.360 nan 0.000 0.459 139 Q N 0.857 120.553 119.800 -0.174 0.000 2.214 139 Q HA 0.120 4.459 4.340 -0.000 0.000 0.229 139 Q C -0.098 175.881 176.000 -0.035 0.000 0.835 139 Q CA -0.050 55.711 55.803 -0.070 0.000 0.953 139 Q CB 1.297 30.005 28.738 -0.050 0.000 1.131 139 Q HN 0.457 nan 8.270 nan 0.000 0.501 140 V N -3.831 116.055 119.914 -0.047 0.000 3.040 140 V HA 1.018 5.138 4.120 -0.000 0.000 0.312 140 V C -0.015 176.086 176.094 0.012 0.000 1.115 140 V CA -0.067 62.226 62.300 -0.011 0.000 0.998 140 V CB 1.542 33.353 31.823 -0.020 0.000 1.042 140 V HN 0.233 nan 8.190 nan 0.000 0.433 141 G N 1.189 110.009 108.800 0.033 0.000 2.293 141 G HA2 0.099 4.059 3.960 -0.000 0.000 0.282 141 G HA3 0.099 4.059 3.960 -0.000 0.000 0.282 141 G C -0.812 174.127 174.900 0.064 0.000 1.299 141 G CA -0.198 44.935 45.100 0.055 0.000 1.018 141 G HN 1.290 nan 8.290 nan 0.000 0.478 142 E N -0.098 120.150 120.200 0.081 0.000 2.384 142 E HA 0.365 4.715 4.350 -0.000 0.000 0.266 142 E C -0.062 176.587 176.600 0.081 0.000 1.012 142 E CA -0.398 56.045 56.400 0.070 0.000 0.901 142 E CB 0.316 30.065 29.700 0.082 0.000 0.967 142 E HN 0.319 nan 8.360 nan 0.000 0.435 143 I N 3.227 123.834 120.570 0.062 0.000 2.359 143 I HA 0.225 4.395 4.170 -0.000 0.000 0.294 143 I C -0.074 176.079 176.117 0.060 0.000 0.987 143 I CA -0.259 61.078 61.300 0.062 0.000 1.225 143 I CB 1.245 39.274 38.000 0.049 0.000 1.366 143 I HN 0.431 nan 8.210 nan 0.000 0.466 144 S N 3.443 119.171 115.700 0.046 0.000 2.667 144 S HA 0.602 5.071 4.470 -0.000 0.000 0.292 144 S C -0.327 174.275 174.600 0.003 0.000 1.126 144 S CA -0.581 57.634 58.200 0.026 0.000 0.881 144 S CB 2.313 65.519 63.200 0.010 0.000 1.132 144 S HN 0.573 nan 8.310 nan 0.000 0.492 145 T N 2.298 116.842 114.554 -0.017 0.000 2.771 145 T HA 0.411 4.761 4.350 -0.000 0.000 0.281 145 T C -0.427 174.228 174.700 -0.075 0.000 0.982 145 T CA -0.437 61.643 62.100 -0.034 0.000 0.978 145 T CB 0.772 69.625 68.868 -0.025 0.000 0.930 145 T HN 0.381 nan 8.240 nan 0.000 0.447 146 L N 4.227 125.385 121.223 -0.108 0.000 2.462 146 L HA 0.249 4.589 4.340 -0.000 0.000 0.272 146 L C 1.243 178.024 176.870 -0.150 0.000 1.166 146 L CA 0.555 55.283 54.840 -0.186 0.000 0.880 146 L CB 0.211 42.079 42.059 -0.319 0.000 1.142 146 L HN 0.596 nan 8.230 nan 0.000 0.473 147 R N 2.957 123.366 120.500 -0.151 0.000 2.121 147 R HA 0.211 4.551 4.340 -0.000 0.000 0.206 147 R C -0.515 175.708 176.300 -0.128 0.000 1.094 147 R CA 0.690 56.719 56.100 -0.119 0.000 1.055 147 R CB 0.353 30.593 30.300 -0.100 0.000 0.964 147 R HN 0.838 nan 8.270 nan 0.000 0.473 148 E N -0.206 119.900 120.200 -0.157 0.000 2.380 148 E HA 0.249 4.599 4.350 -0.000 0.000 0.281 148 E C -1.339 175.154 176.600 -0.179 0.000 0.999 148 E CA -0.725 55.587 56.400 -0.148 0.000 0.800 148 E CB 1.724 31.362 29.700 -0.103 0.000 1.228 148 E HN -0.251 nan 8.360 nan 0.000 0.436 149 V N 3.478 123.294 119.914 -0.162 0.000 2.488 149 V HA 0.171 4.291 4.120 -0.000 0.000 0.277 149 V C 0.577 176.624 176.094 -0.079 0.000 1.046 149 V CA -0.498 61.726 62.300 -0.127 0.000 0.986 149 V CB 0.479 32.265 31.823 -0.062 0.000 0.989 149 V HN 0.563 nan 8.190 nan 0.000 0.475 150 L N 3.975 125.149 121.223 -0.081 0.000 2.473 150 L HA 0.167 4.507 4.340 -0.000 0.000 0.268 150 L C 1.464 178.314 176.870 -0.034 0.000 1.215 150 L CA -0.559 54.240 54.840 -0.068 0.000 0.823 150 L CB 0.288 42.292 42.059 -0.092 0.000 1.099 150 L HN 0.687 nan 8.230 nan 0.000 0.483 151 D N 0.512 120.895 120.400 -0.029 0.000 2.228 151 D HA -0.226 4.413 4.640 -0.000 0.000 0.203 151 D C 1.193 177.495 176.300 0.003 0.000 0.988 151 D CA 1.317 55.310 54.000 -0.012 0.000 0.864 151 D CB -0.498 40.294 40.800 -0.014 0.000 0.928 151 D HN 0.678 nan 8.370 nan 0.000 0.469 152 D N -0.160 120.243 120.400 0.005 0.000 2.363 152 D HA 0.034 4.673 4.640 -0.000 0.000 0.220 152 D C 1.812 178.140 176.300 0.047 0.000 0.994 152 D CA 0.883 54.901 54.000 0.029 0.000 0.890 152 D CB -0.627 40.197 40.800 0.040 0.000 0.906 152 D HN 0.307 nan 8.370 nan 0.000 0.530 153 G N 0.295 109.119 108.800 0.040 0.000 2.205 153 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.269 153 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.269 153 G C 0.912 175.866 174.900 0.090 0.000 0.977 153 G CA 0.846 45.983 45.100 0.062 0.000 0.652 153 G HN 0.476 nan 8.290 nan 0.000 0.539 154 L N -1.537 119.747 121.223 0.102 0.000 2.575 154 L HA 0.405 4.745 4.340 -0.000 0.000 0.228 154 L C 1.647 178.617 176.870 0.168 0.000 1.075 154 L CA 0.198 55.146 54.840 0.180 0.000 0.867 154 L CB 0.177 42.407 42.059 0.285 0.000 1.097 154 L HN 0.134 nan 8.230 nan 0.000 0.485 155 R N -0.276 120.233 120.500 0.015 0.000 2.867 155 R HA 0.812 5.152 4.340 -0.000 0.000 0.268 155 R C -1.140 175.076 176.300 -0.141 0.000 1.014 155 R CA -0.557 55.453 56.100 -0.148 0.000 0.946 155 R CB 2.270 32.365 30.300 -0.341 0.000 1.208 155 R HN -0.036 nan 8.270 nan 0.000 0.477 156 A N 1.264 123.966 122.820 -0.197 0.000 2.515 156 A HA 0.539 4.858 4.320 -0.000 0.000 0.298 156 A C -1.727 175.732 177.584 -0.208 0.000 1.059 156 A CA -0.672 51.245 52.037 -0.200 0.000 0.698 156 A CB 1.599 20.456 19.000 -0.239 0.000 1.289 156 A HN 0.505 nan 8.150 nan 0.000 0.404 157 L N 2.763 123.875 121.223 -0.186 0.000 2.281 157 L HA 0.644 4.984 4.340 -0.000 0.000 0.285 157 L C -0.124 176.652 176.870 -0.158 0.000 1.074 157 L CA -0.009 54.733 54.840 -0.162 0.000 0.817 157 L CB 0.989 42.966 42.059 -0.136 0.000 1.168 157 L HN 0.904 nan 8.230 nan 0.000 0.434 158 V N 3.559 123.388 119.914 -0.141 0.000 2.960 158 V HA 0.765 4.885 4.120 -0.000 0.000 0.315 158 V C -0.902 175.137 176.094 -0.092 0.000 1.087 158 V CA -0.877 61.352 62.300 -0.118 0.000 0.982 158 V CB 1.810 33.567 31.823 -0.111 0.000 1.039 158 V HN 0.571 nan 8.190 nan 0.000 0.437 159 V N 2.873 122.743 119.914 -0.073 0.000 2.444 159 V HA 0.872 4.992 4.120 -0.000 0.000 0.294 159 V C 0.704 176.774 176.094 -0.041 0.000 1.022 159 V CA 0.605 62.867 62.300 -0.062 0.000 0.850 159 V CB 1.120 32.907 31.823 -0.060 0.000 0.992 159 V HN 1.459 nan 8.190 nan 0.000 0.426 160 G N 4.405 113.176 108.800 -0.049 0.000 2.588 160 G HA2 0.224 4.184 3.960 -0.000 0.000 0.281 160 G HA3 0.224 4.184 3.960 -0.000 0.000 0.281 160 G C 0.947 175.818 174.900 -0.048 0.000 1.236 160 G CA 0.373 45.462 45.100 -0.019 0.000 0.969 160 G HN 1.030 nan 8.290 nan 0.000 0.504 161 H N -1.257 117.807 119.070 -0.009 0.000 2.422 161 H HA -0.041 4.514 4.556 -0.000 0.000 0.298 161 H C 1.563 176.886 175.328 -0.007 0.000 1.098 161 H CA 1.372 57.416 56.048 -0.006 0.000 1.315 161 H CB -0.272 29.490 29.762 0.000 0.000 1.382 161 H HN 0.376 nan 8.280 nan 0.000 0.523 162 A N 0.832 123.260 122.820 -0.654 0.000 2.577 162 A HA 0.142 4.462 4.320 -0.000 0.000 0.280 162 A C -0.129 177.330 177.584 -0.209 0.000 1.331 162 A CA 0.183 51.998 52.037 -0.369 0.000 0.935 162 A CB 0.052 18.793 19.000 -0.430 0.000 1.082 162 A HN 0.360 nan 8.150 nan 0.000 0.525 163 D N 0.014 120.319 120.400 -0.158 0.000 3.076 163 D HA -0.137 4.503 4.640 -0.000 0.000 0.218 163 D C -0.293 175.946 176.300 -0.102 0.000 1.156 163 D CA 1.319 55.258 54.000 -0.101 0.000 0.921 163 D CB -1.516 39.240 40.800 -0.072 0.000 1.113 163 D HN 0.802 nan 8.370 nan 0.000 0.418 164 E N 1.158 121.280 120.200 -0.130 0.000 2.328 164 E HA 0.163 4.513 4.350 -0.000 0.000 0.265 164 E C 0.398 176.946 176.600 -0.086 0.000 1.057 164 E CA 0.357 56.694 56.400 -0.104 0.000 0.916 164 E CB 0.715 30.348 29.700 -0.113 0.000 0.993 164 E HN 0.237 nan 8.360 nan 0.000 0.446 165 E N 3.349 123.502 120.200 -0.078 0.000 2.266 165 E HA 0.376 4.726 4.350 -0.000 0.000 0.277 165 E C -0.160 176.388 176.600 -0.087 0.000 1.018 165 E CA -0.351 56.001 56.400 -0.081 0.000 0.840 165 E CB 1.306 30.960 29.700 -0.078 0.000 1.082 165 E HN 0.287 nan 8.360 nan 0.000 0.395 166 R N 1.602 122.042 120.500 -0.101 0.000 2.739 166 R HA 0.439 4.779 4.340 -0.000 0.000 0.271 166 R C -0.928 175.281 176.300 -0.152 0.000 1.010 166 R CA -0.988 55.041 56.100 -0.118 0.000 0.897 166 R CB 1.362 31.597 30.300 -0.108 0.000 1.236 166 R HN 0.381 nan 8.270 nan 0.000 0.466 167 I N 3.003 123.460 120.570 -0.188 0.000 2.353 167 I HA 0.316 4.486 4.170 -0.000 0.000 0.293 167 I C 0.332 176.255 176.117 -0.323 0.000 0.992 167 I CA -0.548 60.598 61.300 -0.256 0.000 1.268 167 I CB 1.225 39.050 38.000 -0.292 0.000 1.387 167 I HN 0.401 nan 8.210 nan 0.000 0.478 168 V N 2.697 122.403 119.914 -0.347 0.000 3.001 168 V HA 0.617 4.737 4.120 -0.000 0.000 0.314 168 V C -0.914 174.880 176.094 -0.500 0.000 1.099 168 V CA -1.185 60.873 62.300 -0.404 0.000 0.989 168 V CB 1.722 33.385 31.823 -0.266 0.000 1.040 168 V HN 0.678 nan 8.190 nan 0.000 0.434 169 W N 1.516 122.476 121.300 -0.567 0.000 2.202 169 W HA 0.617 5.277 4.660 -0.000 0.000 0.332 169 W C 0.051 176.206 176.519 -0.606 0.000 1.263 169 W CA -0.592 56.325 57.345 -0.715 0.000 1.223 169 W CB 0.663 29.275 29.460 -1.414 0.000 1.128 169 W HN 0.500 nan 8.180 nan 0.000 0.573 170 L N 3.860 125.084 121.223 0.002 0.000 2.290 170 L HA 0.387 4.727 4.340 -0.000 0.000 0.284 170 L C 0.818 177.829 176.870 0.236 0.000 1.078 170 L CA -0.843 54.059 54.840 0.102 0.000 0.815 170 L CB 0.078 42.242 42.059 0.175 0.000 1.162 170 L HN 0.541 nan 8.230 nan 0.000 0.435 171 A N 2.962 125.960 122.820 0.297 0.000 2.448 171 A HA 0.375 4.695 4.320 -0.000 0.000 0.239 171 A C 1.400 179.067 177.584 0.139 0.000 1.080 171 A CA 0.473 52.709 52.037 0.331 0.000 0.779 171 A CB 0.419 19.543 19.000 0.206 0.000 1.026 171 A HN 0.964 nan 8.150 nan 0.000 0.499 172 A N 1.817 124.730 122.820 0.155 0.000 1.927 172 A HA -0.106 4.214 4.320 -0.000 0.000 0.220 172 A C -0.079 177.491 177.584 -0.024 0.000 1.185 172 A CA 2.263 54.355 52.037 0.091 0.000 0.639 172 A CB -1.869 17.229 19.000 0.164 0.000 0.820 172 A HN 0.662 nan 8.150 nan 0.000 0.451 173 P HA -0.104 nan 4.420 nan 0.000 0.217 173 P C 1.399 178.586 177.300 -0.188 0.000 1.150 173 P CA 0.836 63.825 63.100 -0.186 0.000 0.832 173 P CB -0.126 31.384 31.700 -0.317 0.000 0.787 174 L N -1.114 119.996 121.223 -0.188 0.000 2.179 174 L HA -0.027 4.313 4.340 -0.000 0.000 0.208 174 L C 2.404 179.150 176.870 -0.208 0.000 1.096 174 L CA 1.035 55.695 54.840 -0.301 0.000 0.779 174 L CB -1.140 40.841 42.059 -0.131 0.000 0.922 174 L HN -0.082 nan 8.230 nan 0.000 0.443 175 A N 0.535 123.334 122.820 -0.034 0.000 2.139 175 A HA -0.092 4.228 4.320 -0.000 0.000 0.221 175 A C 1.547 179.119 177.584 -0.020 0.000 1.159 175 A CA 1.311 53.364 52.037 0.027 0.000 0.662 175 A CB -0.617 18.420 19.000 0.061 0.000 0.796 175 A HN 0.337 nan 8.150 nan 0.000 0.463 176 A N 0.075 122.844 122.820 -0.085 0.000 2.922 176 A HA 0.543 4.863 4.320 -0.000 0.000 0.298 176 A C 0.397 177.879 177.584 -0.170 0.000 1.588 176 A CA 0.330 52.309 52.037 -0.097 0.000 1.288 176 A CB -1.028 17.922 19.000 -0.083 0.000 1.130 176 A HN 1.483 nan 8.150 nan 0.000 0.557 177 V N 0.575 120.417 119.914 -0.120 0.000 3.686 177 V HA -0.267 3.853 4.120 -0.000 0.000 0.526 177 V C 0.169 176.122 176.094 -0.236 0.000 0.682 177 V CA 1.471 63.715 62.300 -0.093 0.000 2.084 177 V CB -0.779 31.011 31.823 -0.056 0.000 2.493 177 V HN 1.043 nan 8.190 nan 0.000 0.515 178 F N 0.597 120.543 119.950 -0.007 0.000 3.014 178 F HA 0.716 5.243 4.527 -0.000 0.000 0.284 178 F C 0.259 176.054 175.800 -0.009 0.000 1.290 178 F CA 0.166 58.161 58.000 -0.009 0.000 1.055 178 F CB 0.784 39.776 39.000 -0.013 0.000 2.103 178 F HN 2.014 nan 8.300 nan 0.000 0.261 179 A N 2.535 125.534 122.820 0.298 0.000 2.436 179 A HA 0.376 4.696 4.320 -0.000 0.000 0.604 179 A C -1.704 175.916 177.584 0.059 0.000 0.311 179 A CA -0.024 52.084 52.037 0.119 0.000 0.530 179 A CB -1.654 17.399 19.000 0.088 0.000 3.457 179 A HN 0.713 nan 8.150 nan 0.000 0.541 180 D N 0.544 120.944 120.400 0.000 0.000 2.713 180 D HA 0.650 5.290 4.640 -0.000 0.000 0.306 180 D C -3.009 173.262 176.300 -0.048 0.000 1.299 180 D CA -1.233 52.753 54.000 -0.023 0.000 0.823 180 D CB -0.470 40.313 40.800 -0.027 0.000 1.353 180 D HN 0.128 nan 8.370 nan 0.000 0.447 181 P HA 0.147 nan 4.420 nan 0.000 0.254 181 P C 0.418 177.692 177.300 -0.043 0.000 1.094 181 P CA 2.314 65.389 63.100 -0.041 0.000 0.763 181 P CB -0.902 30.770 31.700 -0.048 0.000 0.670 201 D N 1.860 122.256 120.400 -0.008 0.000 2.443 201 D HA 0.450 5.089 4.640 -0.000 0.000 0.239 201 D C 0.191 176.506 176.300 0.025 0.000 1.136 201 D CA 0.661 54.682 54.000 0.034 0.000 0.879 201 D CB 1.410 42.267 40.800 0.095 0.000 1.195 201 D HN 0.054 nan 8.370 nan 0.000 0.443 202 S N 1.611 117.341 115.700 0.049 0.000 2.475 202 S HA 0.420 4.890 4.470 -0.000 0.000 0.281 202 S C 0.067 174.713 174.600 0.076 0.000 1.198 202 S CA -0.677 57.551 58.200 0.047 0.000 1.063 202 S CB 0.438 63.664 63.200 0.043 0.000 0.972 202 S HN 0.202 nan 8.310 nan 0.000 0.486 203 L N 3.351 124.615 121.223 0.068 0.000 2.346 203 L HA 0.515 4.855 4.340 -0.000 0.000 0.276 203 L C -0.515 176.415 176.870 0.100 0.000 1.006 203 L CA -1.104 53.796 54.840 0.101 0.000 0.817 203 L CB 1.404 43.515 42.059 0.086 0.000 1.272 203 L HN 0.436 nan 8.230 nan 0.000 0.421 204 L N 5.009 126.316 121.223 0.140 0.000 2.418 204 L HA 0.406 4.746 4.340 -0.000 0.000 0.274 204 L C -0.192 176.818 176.870 0.234 0.000 1.135 204 L CA 0.254 55.206 54.840 0.188 0.000 0.870 204 L CB 0.998 43.191 42.059 0.224 0.000 1.154 204 L HN 0.422 nan 8.230 nan 0.000 0.462 205 V N 1.619 121.653 119.914 0.199 0.000 3.001 205 V HA 0.688 4.808 4.120 -0.000 0.000 0.314 205 V C -1.067 175.172 176.094 0.242 0.000 1.099 205 V CA -0.798 61.582 62.300 0.133 0.000 0.989 205 V CB 1.986 33.828 31.823 0.032 0.000 1.040 205 V HN 0.771 nan 8.190 nan 0.000 0.434 206 D N 2.071 122.609 120.400 0.230 0.000 2.454 206 D HA 0.327 4.967 4.640 -0.000 0.000 0.247 206 D C 1.093 177.435 176.300 0.070 0.000 1.129 206 D CA 0.394 54.536 54.000 0.238 0.000 0.877 206 D CB 1.948 43.016 40.800 0.446 0.000 1.082 206 D HN 0.930 nan 8.370 nan 0.000 0.537 207 T N 1.144 115.716 114.554 0.031 0.000 2.995 207 T HA -0.067 4.283 4.350 -0.000 0.000 0.269 207 T C 1.469 176.115 174.700 -0.090 0.000 1.091 207 T CA 0.553 62.634 62.100 -0.031 0.000 1.128 207 T CB 0.195 69.056 68.868 -0.012 0.000 0.891 207 T HN 0.085 nan 8.240 nan 0.000 0.492 208 K N 1.918 122.255 120.400 -0.105 0.000 2.062 208 K HA 0.293 4.613 4.320 -0.000 0.000 0.205 208 K C 2.585 178.675 176.600 -0.849 0.000 1.051 208 K CA 1.401 57.531 56.287 -0.261 0.000 0.941 208 K CB -1.018 31.462 32.500 -0.034 0.000 0.719 208 K HN 0.515 nan 8.250 nan 0.000 0.440 209 A N 0.023 122.421 122.820 -0.704 0.000 2.067 209 A HA 0.210 4.530 4.320 -0.000 0.000 0.217 209 A C 1.234 178.739 177.584 -0.132 0.000 1.156 209 A CA 1.174 52.798 52.037 -0.688 0.000 0.683 209 A CB -0.323 18.645 19.000 -0.053 0.000 0.808 209 A HN 0.369 nan 8.150 nan 0.000 0.455 210 G N -2.263 106.485 108.800 -0.087 0.000 2.212 210 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.255 210 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.255 210 G C -0.319 174.555 174.900 -0.044 0.000 1.062 210 G CA 0.371 45.439 45.100 -0.054 0.000 0.815 210 G HN 0.465 nan 8.290 nan 0.000 0.497 211 Y N -0.476 119.738 120.300 -0.144 0.000 2.499 211 Y HA 0.671 5.221 4.550 -0.000 0.000 0.347 211 Y C 0.344 175.899 175.900 -0.576 0.000 0.987 211 Y CA -0.119 57.784 58.100 -0.329 0.000 1.044 211 Y CB 2.322 40.462 38.460 -0.533 0.000 1.245 211 Y HN 0.604 nan 8.280 nan 0.000 0.461 212 A N 2.816 125.423 122.820 -0.355 0.000 2.317 212 A HA 0.634 4.954 4.320 -0.000 0.000 0.327 212 A C -0.881 176.510 177.584 -0.322 0.000 1.178 212 A CA -0.334 51.526 52.037 -0.295 0.000 0.817 212 A CB 0.227 19.187 19.000 -0.066 0.000 1.189 212 A HN 0.833 nan 8.150 nan 0.000 0.489 213 F N 0.296 120.335 119.950 0.149 0.000 2.592 213 F HA 0.327 4.854 4.527 -0.000 0.000 0.280 213 F C 0.958 176.731 175.800 -0.044 0.000 1.083 213 F CA 0.483 58.520 58.000 0.060 0.000 1.365 213 F CB 0.704 39.756 39.000 0.087 0.000 1.100 213 F HN 0.623 nan 8.300 nan 0.000 0.633 214 E N 0.361 120.681 120.200 0.199 0.000 2.363 214 E HA 0.299 4.649 4.350 -0.000 0.000 0.281 214 E C -1.239 175.426 176.600 0.108 0.000 0.953 214 E CA -0.808 55.651 56.400 0.098 0.000 0.778 214 E CB 2.034 31.794 29.700 0.101 0.000 1.220 214 E HN -0.025 nan 8.360 nan 0.000 0.431 215 R N 4.244 124.786 120.500 0.069 0.000 2.428 215 R HA 0.399 4.739 4.340 -0.000 0.000 0.294 215 R C -0.530 175.809 176.300 0.064 0.000 1.000 215 R CA -0.512 55.648 56.100 0.100 0.000 0.960 215 R CB 0.693 31.056 30.300 0.105 0.000 1.076 215 R HN 0.404 nan 8.270 nan 0.000 0.475 216 I N 7.652 128.263 120.570 0.069 0.000 2.442 216 I HA 0.280 4.450 4.170 -0.000 0.000 0.279 216 I C -2.134 174.008 176.117 0.042 0.000 1.081 216 I CA -1.902 59.427 61.300 0.049 0.000 1.197 216 I CB 0.382 38.411 38.000 0.049 0.000 1.394 216 I HN 0.693 nan 8.210 nan 0.000 0.488 217 P HA 0.314 nan 4.420 nan 0.000 0.236 217 P C -0.784 176.527 177.300 0.018 0.000 1.149 217 P CA 0.097 63.213 63.100 0.026 0.000 0.778 217 P CB 0.877 32.594 31.700 0.028 0.000 1.692 218 K N 0.121 120.530 120.400 0.014 0.000 2.530 218 K HA 0.840 5.160 4.320 -0.000 0.000 0.230 218 K C -1.185 175.417 176.600 0.003 0.000 1.002 218 K CA -0.680 55.612 56.287 0.008 0.000 1.014 218 K CB 0.919 33.423 32.500 0.006 0.000 1.286 218 K HN 0.301 nan 8.250 nan 0.000 0.480 219 A N 1.722 124.542 122.820 0.000 0.000 2.455 219 A HA 0.810 5.130 4.320 -0.000 0.000 0.300 219 A C -0.956 176.617 177.584 -0.018 0.000 1.040 219 A CA -0.272 51.758 52.037 -0.013 0.000 0.697 219 A CB 1.627 20.617 19.000 -0.017 0.000 1.265 219 A HN 0.857 nan 8.150 nan 0.000 0.407 220 E N 0.000 120.183 120.200 -0.028 0.000 2.725 220 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 220 E CA 0.000 56.383 56.400 -0.028 0.000 0.976 220 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 220 E HN 0.000 nan 8.360 nan 0.000 0.440