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_B DATA FIRST_RESID 80 DATA SEQUENCE PSGYGVLLSV HEDKTVDVFT SGRKMRLTCS PNIDTDTLAL GQTVRLNEAL DATA SEQUENCE TIVEAGTYEQ VGEISTLREV LDDGLRALVV GHADEERIVW LAAPLAAVXX DATA SEQUENCE XXXXXXXXXX XXXXTRKLRP 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 0.000 177.265 177.300 -0.059 0.000 1.155 80 P CA 0.000 63.083 63.100 -0.028 0.000 0.800 80 P CB 0.000 31.691 31.700 -0.015 0.000 0.726 81 S N -0.496 115.151 115.700 -0.088 0.000 2.578 81 S HA 0.873 5.342 4.470 -0.001 0.000 0.301 81 S C 0.081 174.553 174.600 -0.215 0.000 1.091 81 S CA -0.255 57.833 58.200 -0.185 0.000 1.032 81 S CB 1.890 64.913 63.200 -0.295 0.000 1.064 81 S HN 0.741 nan 8.310 nan 0.000 0.508 82 G N 0.021 108.666 108.800 -0.258 0.000 2.753 82 G HA2 0.737 4.696 3.960 -0.001 0.000 0.285 82 G HA3 0.737 4.696 3.960 -0.001 0.000 0.285 82 G C -1.797 172.849 174.900 -0.424 0.000 1.344 82 G CA -0.485 44.503 45.100 -0.187 0.000 1.050 82 G HN 0.548 nan 8.290 nan 0.000 0.532 83 Y N -2.094 118.203 120.300 -0.005 0.000 2.615 83 Y HA 0.672 5.221 4.550 -0.000 0.000 0.341 83 Y C 0.598 176.506 175.900 0.014 0.000 1.089 83 Y CA -0.156 57.943 58.100 -0.001 0.000 1.049 83 Y CB 2.644 41.101 38.460 -0.004 0.000 1.296 83 Y HN 0.927 nan 8.280 nan 0.000 0.470 84 G N -0.197 108.725 108.800 0.203 0.000 2.645 84 G HA2 0.556 4.516 3.960 -0.001 0.000 0.292 84 G HA3 0.556 4.516 3.960 -0.001 0.000 0.292 84 G C -2.275 172.722 174.900 0.162 0.000 1.415 84 G CA -0.799 44.399 45.100 0.163 0.000 0.785 84 G HN 0.401 nan 8.290 nan 0.000 0.483 85 V N 0.870 120.905 119.914 0.201 0.000 2.370 85 V HA 0.394 4.514 4.120 -0.001 0.000 0.283 85 V C 0.008 176.171 176.094 0.116 0.000 1.023 85 V CA -0.688 61.707 62.300 0.159 0.000 0.857 85 V CB 1.267 33.229 31.823 0.231 0.000 0.985 85 V HN 0.691 nan 8.190 nan 0.000 0.443 86 L N 5.724 126.963 121.223 0.026 0.000 2.462 86 L HA 0.226 4.566 4.340 -0.001 0.000 0.272 86 L C 0.647 177.502 176.870 -0.026 0.000 1.166 86 L CA 0.902 55.739 54.840 -0.006 0.000 0.880 86 L CB 0.296 42.328 42.059 -0.046 0.000 1.142 86 L HN 0.618 nan 8.230 nan 0.000 0.473 87 L N 3.135 124.371 121.223 0.022 0.000 2.467 87 L HA 0.312 4.651 4.340 -0.001 0.000 0.213 87 L C 0.511 177.319 176.870 -0.103 0.000 1.053 87 L CA 0.523 55.384 54.840 0.034 0.000 0.847 87 L CB -0.066 42.072 42.059 0.132 0.000 1.075 87 L HN 0.811 nan 8.230 nan 0.000 0.479 88 S N -1.348 114.268 115.700 -0.140 0.000 2.567 88 S HA 0.602 5.072 4.470 -0.001 0.000 0.270 88 S C -1.087 173.304 174.600 -0.347 0.000 1.152 88 S CA -0.800 57.253 58.200 -0.244 0.000 0.835 88 S CB 2.193 65.245 63.200 -0.247 0.000 1.115 88 S HN -0.208 nan 8.310 nan 0.000 0.459 89 V N 3.381 123.097 119.914 -0.331 0.000 2.448 89 V HA 0.533 4.652 4.120 -0.001 0.000 0.295 89 V C -0.500 175.414 176.094 -0.300 0.000 1.025 89 V CA -0.596 61.527 62.300 -0.296 0.000 0.859 89 V CB 1.288 33.031 31.823 -0.134 0.000 0.988 89 V HN 0.946 nan 8.190 nan 0.000 0.431 90 H N 2.802 121.869 119.070 -0.006 0.000 2.495 90 H HA 0.371 4.927 4.556 -0.001 0.000 0.350 90 H C 0.846 176.172 175.328 -0.002 0.000 1.202 90 H CA -0.631 55.416 56.048 -0.003 0.000 1.322 90 H CB 1.468 31.231 29.762 0.002 0.000 1.544 90 H HN 0.620 nan 8.280 nan 0.000 0.565 91 E N 0.817 121.100 120.200 0.137 0.000 2.160 91 E HA -0.162 4.188 4.350 -0.001 0.000 0.195 91 E C 0.823 177.458 176.600 0.059 0.000 0.991 91 E CA 1.372 57.813 56.400 0.069 0.000 0.810 91 E CB -0.049 29.682 29.700 0.051 0.000 0.742 91 E HN 0.618 nan 8.360 nan 0.000 0.466 92 D N 0.107 120.551 120.400 0.074 0.000 2.328 92 D HA -0.041 4.599 4.640 -0.001 0.000 0.226 92 D C 0.282 176.614 176.300 0.053 0.000 1.066 92 D CA 0.094 54.124 54.000 0.049 0.000 0.861 92 D CB -0.032 40.787 40.800 0.032 0.000 0.912 92 D HN 0.059 nan 8.370 nan 0.000 0.521 93 K N -1.336 119.103 120.400 0.064 0.000 3.553 93 K HA -0.167 4.153 4.320 -0.001 0.000 0.303 93 K C 0.322 176.953 176.600 0.052 0.000 1.327 93 K CA 1.190 57.502 56.287 0.041 0.000 0.983 93 K CB -2.570 29.944 32.500 0.022 0.000 1.275 93 K HN 0.542 nan 8.250 nan 0.000 0.453 94 T N -0.984 113.630 114.554 0.101 0.000 2.788 94 T HA 0.520 4.869 4.350 -0.001 0.000 0.287 94 T C 0.504 175.291 174.700 0.146 0.000 1.007 94 T CA -0.202 61.977 62.100 0.131 0.000 1.005 94 T CB 1.686 70.648 68.868 0.156 0.000 1.012 94 T HN 0.401 nan 8.240 nan 0.000 0.530 95 V N -1.771 118.207 119.914 0.107 0.000 2.925 95 V HA 0.636 4.755 4.120 -0.001 0.000 0.311 95 V C -1.359 174.760 176.094 0.041 0.000 1.104 95 V CA -1.254 61.025 62.300 -0.034 0.000 0.954 95 V CB 2.046 33.842 31.823 -0.044 0.000 1.022 95 V HN 0.841 nan 8.190 nan 0.000 0.427 96 D N 2.082 122.464 120.400 -0.031 0.000 2.256 96 D HA 0.709 5.349 4.640 -0.001 0.000 0.250 96 D C -0.465 175.878 176.300 0.072 0.000 1.093 96 D CA 0.139 54.196 54.000 0.095 0.000 0.882 96 D CB 1.890 42.767 40.800 0.130 0.000 1.185 96 D HN 0.598 nan 8.370 nan 0.000 0.437 97 V N 2.675 122.652 119.914 0.106 0.000 2.841 97 V HA 0.317 4.437 4.120 -0.001 0.000 0.310 97 V C -0.860 175.343 176.094 0.181 0.000 1.090 97 V CA -1.009 61.364 62.300 0.122 0.000 0.930 97 V CB 2.132 33.997 31.823 0.071 0.000 1.014 97 V HN 0.372 nan 8.190 nan 0.000 0.425 98 F N 3.336 123.339 119.950 0.089 0.000 2.371 98 F HA 0.698 5.224 4.527 -0.000 0.000 0.363 98 F C 0.213 176.066 175.800 0.090 0.000 1.122 98 F CA 0.397 58.458 58.000 0.102 0.000 1.129 98 F CB 1.133 40.216 39.000 0.138 0.000 1.173 98 F HN 0.547 nan 8.300 nan 0.000 0.489 99 T N 3.253 117.633 114.554 -0.290 0.000 2.932 99 T HA 0.319 4.669 4.350 -0.001 0.000 0.318 99 T C -0.203 174.344 174.700 -0.255 0.000 1.265 99 T CA -0.319 61.692 62.100 -0.149 0.000 1.036 99 T CB 1.275 70.120 68.868 -0.038 0.000 1.209 99 T HN 0.559 nan 8.240 nan 0.000 0.484 100 S N 2.066 117.685 115.700 -0.136 0.000 3.521 100 S HA -0.170 4.299 4.470 -0.001 0.000 0.362 100 S C 1.275 175.754 174.600 -0.201 0.000 1.044 100 S CA 1.832 59.963 58.200 -0.115 0.000 1.091 100 S CB -1.664 61.487 63.200 -0.081 0.000 0.908 100 S HN 2.178 nan 8.310 nan 0.000 0.473 101 G N 0.460 109.060 108.800 -0.334 0.000 2.148 101 G HA2 -0.347 3.613 3.960 -0.001 0.000 0.254 101 G HA3 -0.347 3.613 3.960 -0.001 0.000 0.254 101 G C -0.144 174.393 174.900 -0.604 0.000 0.981 101 G CA 0.762 45.658 45.100 -0.341 0.000 0.670 101 G HN 1.192 nan 8.290 nan 0.000 0.528 102 R N -1.481 118.470 120.500 -0.914 0.000 2.739 102 R HA 0.724 5.064 4.340 -0.001 0.000 0.271 102 R C -0.634 175.380 176.300 -0.476 0.000 1.010 102 R CA -1.109 54.671 56.100 -0.533 0.000 0.897 102 R CB 1.198 31.386 30.300 -0.187 0.000 1.236 102 R HN 0.112 nan 8.270 nan 0.000 0.466 103 K N 2.124 122.499 120.400 -0.043 0.000 2.276 103 K HA 0.332 4.651 4.320 -0.001 0.000 0.283 103 K C -0.825 175.801 176.600 0.044 0.000 1.044 103 K CA -0.063 56.291 56.287 0.111 0.000 0.944 103 K CB 0.797 33.437 32.500 0.233 0.000 1.012 103 K HN 0.555 nan 8.250 nan 0.000 0.472 104 M N 2.953 122.584 119.600 0.050 0.000 2.550 104 M HA 0.363 4.843 4.480 -0.001 0.000 0.292 104 M C -0.701 175.643 176.300 0.073 0.000 1.221 104 M CA -0.910 54.414 55.300 0.040 0.000 0.873 104 M CB 2.476 35.079 32.600 0.005 0.000 1.727 104 M HN 0.459 nan 8.290 nan 0.000 0.459 105 R N 2.285 122.827 120.500 0.070 0.000 2.255 105 R HA 0.771 5.111 4.340 -0.001 0.000 0.326 105 R C -1.841 174.497 176.300 0.063 0.000 0.986 105 R CA -0.228 55.931 56.100 0.098 0.000 0.847 105 R CB 0.762 31.113 30.300 0.086 0.000 1.111 105 R HN 0.711 nan 8.270 nan 0.000 0.452 106 L N 2.258 123.521 121.223 0.067 0.000 2.309 106 L HA 0.533 4.873 4.340 -0.001 0.000 0.261 106 L C -0.099 176.794 176.870 0.037 0.000 1.021 106 L CA -1.122 53.740 54.840 0.036 0.000 0.823 106 L CB 2.568 44.639 42.059 0.020 0.000 1.366 106 L HN 0.608 nan 8.230 nan 0.000 0.423 107 T N -0.495 114.071 114.554 0.019 0.000 2.928 107 T HA 0.409 4.759 4.350 -0.001 0.000 0.284 107 T C -0.407 174.294 174.700 0.003 0.000 1.008 107 T CA -0.351 61.757 62.100 0.014 0.000 1.057 107 T CB 1.281 70.153 68.868 0.007 0.000 1.018 107 T HN 0.474 nan 8.240 nan 0.000 0.493 108 C N 1.597 120.897 119.300 0.000 0.000 2.397 108 C HA 0.692 5.151 4.460 -0.001 0.000 0.343 108 C C 1.151 176.134 174.990 -0.011 0.000 1.188 108 C CA -0.874 58.139 59.018 -0.009 0.000 1.992 108 C CB 1.213 28.947 27.740 -0.010 0.000 2.358 108 C HN 0.982 nan 8.230 nan 0.000 0.518 109 S N 2.105 117.795 115.700 -0.017 0.000 2.563 109 S HA 0.070 4.539 4.470 -0.001 0.000 0.284 109 S C -1.378 173.214 174.600 -0.013 0.000 1.331 109 S CA -0.367 57.823 58.200 -0.016 0.000 1.047 109 S CB 0.439 63.626 63.200 -0.021 0.000 0.859 109 S HN 0.613 nan 8.310 nan 0.000 0.514 110 P HA -0.099 nan 4.420 nan 0.000 0.221 110 P C 0.740 178.034 177.300 -0.010 0.000 1.145 110 P CA 1.196 64.291 63.100 -0.009 0.000 0.795 110 P CB -0.242 31.453 31.700 -0.008 0.000 0.775 111 N N -1.074 117.618 118.700 -0.012 0.000 2.494 111 N HA -0.056 4.684 4.740 -0.001 0.000 0.182 111 N C 0.408 175.909 175.510 -0.014 0.000 1.076 111 N CA 0.553 53.595 53.050 -0.013 0.000 0.908 111 N CB -0.745 37.734 38.487 -0.013 0.000 0.967 111 N HN 0.026 nan 8.380 nan 0.000 0.449 112 I N 1.626 122.187 120.570 -0.015 0.000 2.416 112 I HA 0.069 4.238 4.170 -0.001 0.000 0.288 112 I C -0.083 176.024 176.117 -0.016 0.000 1.051 112 I CA -0.625 60.665 61.300 -0.018 0.000 1.375 112 I CB 0.538 38.525 38.000 -0.020 0.000 1.407 112 I HN 0.117 nan 8.210 nan 0.000 0.516 113 D N 4.719 125.109 120.400 -0.017 0.000 2.422 113 D HA 0.068 4.708 4.640 -0.001 0.000 0.227 113 D C 1.392 177.681 176.300 -0.018 0.000 1.190 113 D CA -0.215 53.777 54.000 -0.015 0.000 0.905 113 D CB 0.842 41.634 40.800 -0.014 0.000 1.034 113 D HN 0.661 nan 8.370 nan 0.000 0.507 114 T N 0.256 114.800 114.554 -0.016 0.000 2.962 114 T HA -0.155 4.195 4.350 -0.001 0.000 0.270 114 T C 1.176 175.863 174.700 -0.022 0.000 1.088 114 T CA 0.608 62.696 62.100 -0.021 0.000 1.127 114 T CB -0.008 68.850 68.868 -0.017 0.000 0.883 114 T HN 0.193 nan 8.240 nan 0.000 0.493 115 D N 1.213 121.604 120.400 -0.016 0.000 2.263 115 D HA -0.037 4.602 4.640 -0.001 0.000 0.208 115 D C 1.957 178.248 176.300 -0.015 0.000 0.971 115 D CA 1.272 55.264 54.000 -0.013 0.000 0.867 115 D CB -0.331 40.464 40.800 -0.008 0.000 0.929 115 D HN 0.533 nan 8.370 nan 0.000 0.492 116 T N -0.635 113.908 114.554 -0.018 0.000 3.069 116 T HA 0.172 4.521 4.350 -0.001 0.000 0.252 116 T C 0.792 175.476 174.700 -0.027 0.000 1.053 116 T CA -0.284 61.805 62.100 -0.019 0.000 0.964 116 T CB -0.101 68.756 68.868 -0.018 0.000 1.005 116 T HN -0.058 nan 8.240 nan 0.000 0.532 117 L N 2.181 123.384 121.223 -0.033 0.000 2.483 117 L HA 0.444 4.784 4.340 -0.001 0.000 0.276 117 L C 0.480 177.330 176.870 -0.034 0.000 1.213 117 L CA -0.513 54.301 54.840 -0.043 0.000 0.843 117 L CB 0.329 42.360 42.059 -0.048 0.000 1.107 117 L HN 0.195 nan 8.230 nan 0.000 0.487 118 A N 4.384 127.179 122.820 -0.041 0.000 2.304 118 A HA 0.580 4.900 4.320 -0.001 0.000 0.314 118 A C -0.432 177.166 177.584 0.024 0.000 1.187 118 A CA -0.678 51.365 52.037 0.010 0.000 0.810 118 A CB 0.674 19.682 19.000 0.012 0.000 1.183 118 A HN 0.614 nan 8.150 nan 0.000 0.487 119 L N 2.117 123.364 121.223 0.040 0.000 2.490 119 L HA 0.326 4.665 4.340 -0.001 0.000 0.274 119 L C 1.549 178.384 176.870 -0.059 0.000 1.201 119 L CA 1.409 56.244 54.840 -0.008 0.000 0.869 119 L CB 0.253 42.323 42.059 0.017 0.000 1.123 119 L HN 1.259 nan 8.230 nan 0.000 0.484 120 G N 1.482 110.041 108.800 -0.401 0.000 2.217 120 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.246 120 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.246 120 G C 0.258 175.184 174.900 0.044 0.000 0.990 120 G CA 0.255 44.901 45.100 -0.756 0.000 0.627 120 G HN 0.749 nan 8.290 nan 0.000 0.522 121 Q N 1.032 120.850 119.800 0.030 0.000 2.394 121 Q HA 0.541 4.881 4.340 -0.001 0.000 0.248 121 Q C -0.344 175.610 176.000 -0.078 0.000 0.992 121 Q CA 0.410 56.136 55.803 -0.129 0.000 0.888 121 Q CB 0.516 29.056 28.738 -0.330 0.000 1.257 121 Q HN 0.155 nan 8.270 nan 0.000 0.462 122 T N 2.147 116.637 114.554 -0.107 0.000 2.851 122 T HA 0.378 4.728 4.350 -0.001 0.000 0.298 122 T C -0.109 174.606 174.700 0.025 0.000 0.977 122 T CA -0.535 61.551 62.100 -0.024 0.000 1.126 122 T CB 0.716 69.540 68.868 -0.072 0.000 0.916 122 T HN 0.516 nan 8.240 nan 0.000 0.529 123 V N 1.849 121.816 119.914 0.089 0.000 2.815 123 V HA 0.718 4.837 4.120 -0.001 0.000 0.314 123 V C -0.230 175.926 176.094 0.104 0.000 1.064 123 V CA -1.485 60.857 62.300 0.070 0.000 0.952 123 V CB 1.804 33.637 31.823 0.016 0.000 1.020 123 V HN 0.793 nan 8.190 nan 0.000 0.439 124 R N 2.563 123.056 120.500 -0.011 0.000 2.407 124 R HA 0.767 5.107 4.340 -0.001 0.000 0.303 124 R C -1.313 174.849 176.300 -0.231 0.000 0.981 124 R CA -0.643 55.279 56.100 -0.297 0.000 0.905 124 R CB 1.235 31.354 30.300 -0.302 0.000 1.099 124 R HN 0.891 nan 8.270 nan 0.000 0.459 125 L N 4.240 125.290 121.223 -0.288 0.000 2.346 125 L HA 0.416 4.756 4.340 -0.001 0.000 0.276 125 L C -0.075 176.693 176.870 -0.170 0.000 1.006 125 L CA -1.325 53.414 54.840 -0.168 0.000 0.817 125 L CB 1.692 43.679 42.059 -0.121 0.000 1.272 125 L HN 0.780 nan 8.230 nan 0.000 0.421 126 N N 1.586 120.218 118.700 -0.113 0.000 2.366 126 N HA 0.026 4.765 4.740 -0.001 0.000 0.277 126 N C 0.728 176.194 175.510 -0.073 0.000 1.275 126 N CA -0.500 52.495 53.050 -0.092 0.000 0.964 126 N CB 0.319 38.766 38.487 -0.067 0.000 1.167 126 N HN 0.621 nan 8.380 nan 0.000 0.568 127 E N -1.319 118.847 120.200 -0.057 0.000 2.204 127 E HA -0.152 4.197 4.350 -0.001 0.000 0.195 127 E C 1.183 177.761 176.600 -0.037 0.000 0.990 127 E CA 1.492 57.865 56.400 -0.044 0.000 0.821 127 E CB -0.654 29.026 29.700 -0.035 0.000 0.750 127 E HN 0.667 nan 8.360 nan 0.000 0.477 128 A N 1.318 124.117 122.820 -0.035 0.000 2.238 128 A HA 0.204 4.523 4.320 -0.001 0.000 0.208 128 A C 1.405 178.971 177.584 -0.029 0.000 1.177 128 A CA 0.270 52.290 52.037 -0.028 0.000 0.804 128 A CB -0.536 18.450 19.000 -0.024 0.000 0.823 128 A HN 0.336 nan 8.150 nan 0.000 0.482 129 L N -1.299 119.902 121.223 -0.038 0.000 4.351 129 L HA -0.172 4.168 4.340 -0.001 0.000 0.410 129 L C -0.076 176.774 176.870 -0.032 0.000 1.150 129 L CA 0.279 55.096 54.840 -0.038 0.000 0.961 129 L CB -2.942 39.100 42.059 -0.029 0.000 2.130 129 L HN 0.278 nan 8.230 nan 0.000 0.787 130 T N 1.266 115.799 114.554 -0.035 0.000 2.884 130 T HA 0.470 4.820 4.350 -0.001 0.000 0.298 130 T C 0.485 175.160 174.700 -0.042 0.000 0.998 130 T CA -0.420 61.661 62.100 -0.031 0.000 1.124 130 T CB 1.375 70.226 68.868 -0.028 0.000 0.931 130 T HN 0.035 nan 8.240 nan 0.000 0.531 131 I N 4.090 124.640 120.570 -0.033 0.000 2.505 131 I HA 0.029 4.199 4.170 -0.001 0.000 0.287 131 I C 1.290 177.382 176.117 -0.042 0.000 1.104 131 I CA 0.276 61.552 61.300 -0.040 0.000 1.387 131 I CB 0.789 38.773 38.000 -0.027 0.000 1.404 131 I HN 0.555 nan 8.210 nan 0.000 0.528 132 V N 2.004 121.884 119.914 -0.057 0.000 3.605 132 V HA 0.438 4.558 4.120 -0.001 0.000 0.284 132 V C 0.350 176.418 176.094 -0.043 0.000 1.386 132 V CA 0.086 62.355 62.300 -0.051 0.000 1.053 132 V CB -0.317 31.470 31.823 -0.060 0.000 0.857 132 V HN 0.764 nan 8.190 nan 0.000 0.436 133 E N 0.062 120.237 120.200 -0.042 0.000 2.378 133 E HA 0.685 5.035 4.350 -0.001 0.000 0.283 133 E C -1.228 175.362 176.600 -0.017 0.000 0.979 133 E CA -0.217 56.167 56.400 -0.026 0.000 0.795 133 E CB 2.144 31.835 29.700 -0.015 0.000 1.221 133 E HN 0.447 nan 8.360 nan 0.000 0.428 134 A N 2.304 125.110 122.820 -0.023 0.000 2.305 134 A HA 0.802 5.121 4.320 -0.001 0.000 0.322 134 A C 0.144 177.703 177.584 -0.042 0.000 1.187 134 A CA 0.293 52.308 52.037 -0.036 0.000 0.825 134 A CB 1.347 20.313 19.000 -0.057 0.000 1.164 134 A HN 0.602 nan 8.150 nan 0.000 0.498 135 G N 0.117 108.885 108.800 -0.053 0.000 2.890 135 G HA2 0.645 4.605 3.960 -0.001 0.000 0.189 135 G HA3 0.645 4.605 3.960 -0.001 0.000 0.189 135 G C 0.275 175.065 174.900 -0.184 0.000 1.342 135 G CA 0.334 45.385 45.100 -0.082 0.000 1.026 135 G HN 1.132 nan 8.290 nan 0.000 0.579 136 T N -3.052 111.371 114.554 -0.218 0.000 2.819 136 T HA 0.594 4.943 4.350 -0.001 0.000 0.271 136 T C -0.548 173.919 174.700 -0.389 0.000 0.986 136 T CA -0.636 61.250 62.100 -0.357 0.000 0.989 136 T CB 0.828 69.557 68.868 -0.231 0.000 1.396 136 T HN 0.264 nan 8.240 nan 0.000 0.597 137 Y N 0.957 121.154 120.300 -0.173 0.000 2.314 137 Y HA 0.360 4.910 4.550 -0.001 0.000 0.334 137 Y C 1.238 176.841 175.900 -0.495 0.000 1.266 137 Y CA -0.871 57.013 58.100 -0.361 0.000 1.391 137 Y CB 0.040 38.373 38.460 -0.211 0.000 1.306 137 Y HN 0.617 nan 8.280 nan 0.000 0.558 138 E N 1.096 120.861 120.200 -0.725 0.000 2.481 138 E HA -0.101 4.248 4.350 -0.001 0.000 0.263 138 E C -0.039 176.375 176.600 -0.310 0.000 0.992 138 E CA 0.372 56.440 56.400 -0.554 0.000 0.938 138 E CB 0.343 29.633 29.700 -0.684 0.000 0.933 138 E HN 0.677 nan 8.360 nan 0.000 0.453 139 Q N 0.767 120.474 119.800 -0.156 0.000 2.246 139 Q HA 0.123 4.463 4.340 -0.001 0.000 0.222 139 Q C -0.104 175.880 176.000 -0.027 0.000 0.851 139 Q CA -0.067 55.699 55.803 -0.061 0.000 0.945 139 Q CB 1.152 29.860 28.738 -0.051 0.000 1.122 139 Q HN 0.452 nan 8.270 nan 0.000 0.508 140 V N -4.306 115.588 119.914 -0.033 0.000 3.078 140 V HA 1.010 5.130 4.120 -0.001 0.000 0.311 140 V C -0.086 176.020 176.094 0.019 0.000 1.138 140 V CA -0.116 62.181 62.300 -0.004 0.000 1.007 140 V CB 1.577 33.390 31.823 -0.017 0.000 1.045 140 V HN 0.216 nan 8.190 nan 0.000 0.432 141 G N 1.058 109.877 108.800 0.032 0.000 2.278 141 G HA2 0.123 4.082 3.960 -0.001 0.000 0.265 141 G HA3 0.123 4.082 3.960 -0.001 0.000 0.265 141 G C -0.853 174.077 174.900 0.050 0.000 1.329 141 G CA -0.171 44.959 45.100 0.051 0.000 1.017 141 G HN 1.271 nan 8.290 nan 0.000 0.472 142 E N -0.140 120.097 120.200 0.060 0.000 2.392 142 E HA 0.401 4.750 4.350 -0.001 0.000 0.264 142 E C -0.081 176.548 176.600 0.048 0.000 1.024 142 E CA -0.389 56.034 56.400 0.039 0.000 0.903 142 E CB 0.358 30.084 29.700 0.043 0.000 0.963 142 E HN 0.323 nan 8.360 nan 0.000 0.432 143 I N 2.810 123.398 120.570 0.030 0.000 2.412 143 I HA 0.244 4.413 4.170 -0.001 0.000 0.296 143 I C -0.151 175.984 176.117 0.031 0.000 0.987 143 I CA -0.322 60.997 61.300 0.031 0.000 1.180 143 I CB 1.486 39.500 38.000 0.023 0.000 1.340 143 I HN 0.424 nan 8.210 nan 0.000 0.455 144 S N 3.116 118.828 115.700 0.020 0.000 2.599 144 S HA 0.550 5.020 4.470 -0.001 0.000 0.287 144 S C -0.346 174.254 174.600 -0.000 0.000 1.105 144 S CA -0.522 57.686 58.200 0.014 0.000 0.899 144 S CB 2.295 65.495 63.200 -0.000 0.000 1.100 144 S HN 0.568 nan 8.310 nan 0.000 0.482 145 T N 2.505 117.057 114.554 -0.004 0.000 2.767 145 T HA 0.371 4.721 4.350 -0.001 0.000 0.288 145 T C -0.266 174.420 174.700 -0.023 0.000 0.963 145 T CA -0.404 61.690 62.100 -0.010 0.000 1.019 145 T CB 0.599 69.463 68.868 -0.006 0.000 0.923 145 T HN 0.389 nan 8.240 nan 0.000 0.468 146 L N 4.377 125.585 121.223 -0.026 0.000 2.513 146 L HA 0.209 4.549 4.340 -0.001 0.000 0.272 146 L C 1.256 178.107 176.870 -0.033 0.000 1.187 146 L CA 0.602 55.421 54.840 -0.035 0.000 0.895 146 L CB 0.204 42.243 42.059 -0.032 0.000 1.147 146 L HN 0.599 nan 8.230 nan 0.000 0.483 147 R N 2.905 123.380 120.500 -0.041 0.000 2.087 147 R HA 0.208 4.547 4.340 -0.001 0.000 0.213 147 R C -0.518 175.760 176.300 -0.038 0.000 1.137 147 R CA 0.802 56.879 56.100 -0.038 0.000 1.022 147 R CB 0.297 30.572 30.300 -0.043 0.000 0.920 147 R HN 0.840 nan 8.270 nan 0.000 0.451 148 E N -0.180 119.993 120.200 -0.046 0.000 2.422 148 E HA 0.216 4.566 4.350 -0.001 0.000 0.289 148 E C -1.291 175.277 176.600 -0.053 0.000 0.985 148 E CA -0.677 55.697 56.400 -0.044 0.000 0.812 148 E CB 1.590 31.265 29.700 -0.042 0.000 1.226 148 E HN -0.241 nan 8.360 nan 0.000 0.419 149 V N 3.670 123.557 119.914 -0.045 0.000 2.555 149 V HA 0.121 4.241 4.120 -0.001 0.000 0.286 149 V C 0.759 176.824 176.094 -0.048 0.000 1.044 149 V CA -0.349 61.922 62.300 -0.048 0.000 1.026 149 V CB 0.432 32.235 31.823 -0.033 0.000 0.981 149 V HN 0.588 nan 8.190 nan 0.000 0.480 150 L N 3.191 124.377 121.223 -0.061 0.000 2.476 150 L HA 0.162 4.502 4.340 -0.001 0.000 0.264 150 L C 1.471 178.319 176.870 -0.037 0.000 1.224 150 L CA -0.377 54.427 54.840 -0.060 0.000 0.821 150 L CB 0.173 42.180 42.059 -0.087 0.000 1.101 150 L HN 0.634 nan 8.230 nan 0.000 0.488 151 D N 0.638 121.019 120.400 -0.032 0.000 2.182 151 D HA -0.195 4.445 4.640 -0.001 0.000 0.201 151 D C 1.481 177.776 176.300 -0.008 0.000 0.986 151 D CA 1.569 55.558 54.000 -0.018 0.000 0.847 151 D CB -0.164 40.625 40.800 -0.018 0.000 0.942 151 D HN 0.658 nan 8.370 nan 0.000 0.467 152 D N -0.465 119.931 120.400 -0.006 0.000 2.264 152 D HA -0.051 4.588 4.640 -0.001 0.000 0.208 152 D C 1.680 177.996 176.300 0.026 0.000 0.966 152 D CA 1.393 55.402 54.000 0.016 0.000 0.864 152 D CB -0.512 40.307 40.800 0.031 0.000 0.933 152 D HN 0.268 nan 8.370 nan 0.000 0.499 153 G N -0.162 108.646 108.800 0.013 0.000 2.176 153 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.253 153 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.253 153 G C 0.889 175.812 174.900 0.039 0.000 0.979 153 G CA 0.522 45.633 45.100 0.018 0.000 0.641 153 G HN 0.446 nan 8.290 nan 0.000 0.530 154 L N -1.247 120.015 121.223 0.065 0.000 2.642 154 L HA 0.437 4.777 4.340 -0.001 0.000 0.233 154 L C 1.544 178.495 176.870 0.135 0.000 1.077 154 L CA 0.163 55.093 54.840 0.149 0.000 0.879 154 L CB 0.239 42.462 42.059 0.274 0.000 1.151 154 L HN 0.114 nan 8.230 nan 0.000 0.495 155 R N -0.196 120.295 120.500 -0.015 0.000 2.837 155 R HA 0.792 5.132 4.340 -0.001 0.000 0.271 155 R C -1.064 175.147 176.300 -0.147 0.000 0.993 155 R CA -0.515 55.482 56.100 -0.171 0.000 0.931 155 R CB 2.284 32.360 30.300 -0.373 0.000 1.206 155 R HN -0.035 nan 8.270 nan 0.000 0.474 156 A N 1.439 124.151 122.820 -0.181 0.000 2.435 156 A HA 0.561 4.880 4.320 -0.001 0.000 0.304 156 A C -1.584 175.908 177.584 -0.152 0.000 1.064 156 A CA -0.683 51.271 52.037 -0.138 0.000 0.727 156 A CB 1.499 20.433 19.000 -0.109 0.000 1.284 156 A HN 0.528 nan 8.150 nan 0.000 0.415 157 L N 2.964 124.116 121.223 -0.117 0.000 2.281 157 L HA 0.629 4.968 4.340 -0.001 0.000 0.285 157 L C -0.138 176.679 176.870 -0.089 0.000 1.074 157 L CA -0.035 54.741 54.840 -0.107 0.000 0.817 157 L CB 0.964 42.971 42.059 -0.088 0.000 1.168 157 L HN 0.828 nan 8.230 nan 0.000 0.434 158 V N 3.556 123.416 119.914 -0.090 0.000 2.960 158 V HA 0.769 4.888 4.120 -0.001 0.000 0.315 158 V C -0.872 175.189 176.094 -0.056 0.000 1.087 158 V CA -0.860 61.399 62.300 -0.069 0.000 0.982 158 V CB 1.813 33.593 31.823 -0.072 0.000 1.039 158 V HN 0.566 nan 8.190 nan 0.000 0.437 159 V N 2.906 122.797 119.914 -0.039 0.000 2.444 159 V HA 0.891 5.011 4.120 -0.001 0.000 0.294 159 V C 0.624 176.712 176.094 -0.011 0.000 1.022 159 V CA 0.672 62.953 62.300 -0.032 0.000 0.850 159 V CB 1.158 32.961 31.823 -0.033 0.000 0.992 159 V HN 1.441 nan 8.190 nan 0.000 0.426 160 G N 4.351 113.147 108.800 -0.005 0.000 2.583 160 G HA2 0.295 4.255 3.960 -0.001 0.000 0.280 160 G HA3 0.295 4.255 3.960 -0.001 0.000 0.280 160 G C 0.895 175.823 174.900 0.046 0.000 1.376 160 G CA 0.418 45.549 45.100 0.052 0.000 1.043 160 G HN 0.948 nan 8.290 nan 0.000 0.538 161 H N -0.749 118.316 119.070 -0.009 0.000 2.253 161 H HA -0.054 4.501 4.556 -0.001 0.000 0.296 161 H C 1.919 177.243 175.328 -0.007 0.000 1.067 161 H CA 1.496 57.540 56.048 -0.006 0.000 1.245 161 H CB -1.071 28.690 29.762 -0.001 0.000 1.364 161 H HN 0.410 nan 8.280 nan 0.000 0.494 162 A N 1.016 123.411 122.820 -0.708 0.000 2.426 162 A HA 0.313 4.632 4.320 -0.001 0.000 0.247 162 A C 1.041 178.487 177.584 -0.229 0.000 1.389 162 A CA 1.351 53.148 52.037 -0.401 0.000 1.129 162 A CB -1.787 16.934 19.000 -0.464 0.000 0.928 162 A HN 0.894 nan 8.150 nan 0.000 0.557 163 D N -0.948 119.357 120.400 -0.157 0.000 3.068 163 D HA -0.176 4.463 4.640 -0.001 0.000 0.218 163 D C -0.169 176.073 176.300 -0.098 0.000 1.145 163 D CA 1.175 55.117 54.000 -0.096 0.000 0.896 163 D CB -2.487 nan 40.800 nan 0.000 1.105 163 D HN 0.835 nan 8.370 nan 0.000 0.423 164 E N 0.504 120.629 120.200 -0.126 0.000 2.159 164 E HA 0.355 4.705 4.350 -0.001 0.000 0.272 164 E C -0.012 176.549 176.600 -0.065 0.000 1.138 164 E CA -0.036 56.306 56.400 -0.096 0.000 0.915 164 E CB 0.425 30.065 29.700 -0.101 0.000 1.028 164 E HN 0.672 nan 8.360 nan 0.000 0.423 165 E N 3.363 123.526 120.200 -0.062 0.000 2.313 165 E HA 0.280 4.630 4.350 -0.001 0.000 0.276 165 E C -0.091 176.467 176.600 -0.070 0.000 1.031 165 E CA -0.056 56.307 56.400 -0.062 0.000 0.857 165 E CB 1.035 30.699 29.700 -0.060 0.000 1.040 165 E HN 0.274 nan 8.360 nan 0.000 0.408 166 R N 1.876 122.327 120.500 -0.082 0.000 2.739 166 R HA 0.445 4.785 4.340 -0.001 0.000 0.271 166 R C -0.900 175.318 176.300 -0.137 0.000 1.010 166 R CA -0.990 55.048 56.100 -0.103 0.000 0.897 166 R CB 1.323 31.565 30.300 -0.096 0.000 1.236 166 R HN 0.381 nan 8.270 nan 0.000 0.466 167 I N 2.683 123.146 120.570 -0.178 0.000 2.385 167 I HA 0.385 4.555 4.170 -0.001 0.000 0.294 167 I C 0.277 176.202 176.117 -0.320 0.000 0.988 167 I CA -0.626 60.525 61.300 -0.248 0.000 1.265 167 I CB 1.349 39.175 38.000 -0.289 0.000 1.388 167 I HN 0.410 nan 8.210 nan 0.000 0.480 168 V N 2.015 121.715 119.914 -0.356 0.000 3.007 168 V HA 0.599 4.719 4.120 -0.001 0.000 0.311 168 V C -1.071 174.714 176.094 -0.515 0.000 1.120 168 V CA -1.208 60.839 62.300 -0.421 0.000 0.980 168 V CB 1.657 33.305 31.823 -0.292 0.000 1.033 168 V HN 0.696 nan 8.190 nan 0.000 0.429 169 W N 1.742 122.694 121.300 -0.581 0.000 2.190 169 W HA 0.599 5.259 4.660 -0.001 0.000 0.330 169 W C 0.083 176.236 176.519 -0.610 0.000 1.299 169 W CA -0.507 56.409 57.345 -0.715 0.000 1.215 169 W CB 0.591 29.255 29.460 -1.327 0.000 1.147 169 W HN 0.496 nan 8.180 nan 0.000 0.563 170 L N 3.983 125.177 121.223 -0.049 0.000 2.281 170 L HA 0.397 4.736 4.340 -0.001 0.000 0.285 170 L C 0.827 177.761 176.870 0.107 0.000 1.074 170 L CA -0.805 54.025 54.840 -0.017 0.000 0.817 170 L CB 0.163 42.223 42.059 0.002 0.000 1.168 170 L HN 0.559 nan 8.230 nan 0.000 0.434 171 A N 2.985 125.884 122.820 0.132 0.000 2.386 171 A HA 0.407 4.727 4.320 -0.001 0.000 0.246 171 A C 1.400 179.000 177.584 0.027 0.000 1.089 171 A CA 0.466 52.567 52.037 0.106 0.000 0.790 171 A CB 0.417 19.244 19.000 -0.288 0.000 1.042 171 A HN 0.954 nan 8.150 nan 0.000 0.497 172 A N 1.292 124.159 122.820 0.078 0.000 1.927 172 A HA -0.108 4.212 4.320 -0.001 0.000 0.220 172 A C -0.183 177.431 177.584 0.050 0.000 1.185 172 A CA 2.260 54.350 52.037 0.088 0.000 0.639 172 A CB -1.905 17.184 19.000 0.149 0.000 0.820 172 A HN 0.654 nan 8.150 nan 0.000 0.451 173 P HA -0.018 nan 4.420 nan 0.000 0.230 173 P C 1.074 178.377 177.300 0.005 0.000 1.158 173 P CA 0.689 63.805 63.100 0.027 0.000 0.769 173 P CB 0.008 31.724 31.700 0.027 0.000 0.807 174 L N -1.802 119.412 121.223 -0.014 0.000 2.357 174 L HA 0.191 4.531 4.340 -0.001 0.000 0.211 174 L C 2.291 179.161 176.870 0.000 0.000 1.075 174 L CA 0.675 55.508 54.840 -0.012 0.000 0.830 174 L CB -0.720 41.320 42.059 -0.032 0.000 0.996 174 L HN -0.115 nan 8.230 nan 0.000 0.467 175 A N 0.634 123.462 122.820 0.013 0.000 2.015 175 A HA 0.139 4.459 4.320 -0.001 0.000 0.219 175 A C 1.353 178.949 177.584 0.020 0.000 1.163 175 A CA 0.909 52.959 52.037 0.021 0.000 0.646 175 A CB -0.418 18.605 19.000 0.039 0.000 0.806 175 A HN 0.277 nan 8.150 nan 0.000 0.448 176 A N -0.321 122.511 122.820 0.021 0.000 2.362 176 A HA 0.599 4.918 4.320 -0.001 0.000 0.276 176 A C 0.521 178.114 177.584 0.014 0.000 1.153 176 A CA 0.166 52.215 52.037 0.019 0.000 0.813 176 A CB -0.418 18.596 19.000 0.024 0.000 1.081 176 A HN 1.218 nan 8.150 nan 0.000 0.507 195 R N 0.997 121.502 120.500 0.008 0.000 1.052 195 R HA -0.066 4.273 4.340 -0.001 0.000 0.427 195 R C -0.937 175.367 176.300 0.005 0.000 1.365 195 R CA 0.962 57.066 56.100 0.007 0.000 1.346 195 R CB -0.440 29.865 30.300 0.008 0.000 3.713 195 R HN 0.674 nan 8.270 nan 0.000 0.503 196 K N 2.180 122.582 120.400 0.003 0.000 2.435 196 K HA 0.543 4.863 4.320 -0.001 0.000 0.251 196 K C -0.625 175.974 176.600 -0.002 0.000 0.954 196 K CA -0.734 55.554 56.287 0.001 0.000 0.820 196 K CB 1.233 33.733 32.500 -0.000 0.000 1.292 196 K HN 0.429 nan 8.250 nan 0.000 0.436 197 L N 3.506 124.726 121.223 -0.005 0.000 2.410 197 L HA 0.374 4.713 4.340 -0.001 0.000 0.273 197 L C 0.517 177.381 176.870 -0.010 0.000 1.152 197 L CA -0.048 54.786 54.840 -0.009 0.000 0.855 197 L CB 0.669 42.720 42.059 -0.014 0.000 1.129 197 L HN 0.543 nan 8.230 nan 0.000 0.463 198 R N 4.617 125.111 120.500 -0.010 0.000 2.637 198 R HA 0.370 4.710 4.340 -0.001 0.000 0.291 198 R C -2.057 174.235 176.300 -0.013 0.000 0.963 198 R CA -1.613 54.480 56.100 -0.011 0.000 0.901 198 R CB 1.961 32.256 30.300 -0.007 0.000 1.160 198 R HN 0.224 nan 8.270 nan 0.000 0.457 199 P HA -0.259 nan 4.420 nan 0.000 0.236 199 P C 0.602 177.892 177.300 -0.016 0.000 0.829 199 P CA 2.103 65.192 63.100 -0.018 0.000 1.112 199 P CB -0.232 31.458 31.700 -0.017 0.000 0.704 200 G N -0.681 108.112 108.800 -0.013 0.000 2.773 200 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.208 200 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.208 200 G C -0.075 174.820 174.900 -0.007 0.000 1.154 200 G CA 0.422 45.517 45.100 -0.010 0.000 0.769 200 G HN 0.320 nan 8.290 nan 0.000 0.555 201 D N 0.329 120.723 120.400 -0.009 0.000 2.455 201 D HA 0.245 4.884 4.640 -0.001 0.000 0.241 201 D C 0.293 176.590 176.300 -0.006 0.000 1.138 201 D CA 0.387 54.383 54.000 -0.006 0.000 0.877 201 D CB 1.068 41.863 40.800 -0.008 0.000 1.187 201 D HN -0.020 nan 8.370 nan 0.000 0.451 202 S N 1.621 117.321 115.700 0.000 0.000 2.489 202 S HA 0.415 4.885 4.470 -0.001 0.000 0.277 202 S C 0.103 174.707 174.600 0.006 0.000 1.230 202 S CA -0.649 57.553 58.200 0.004 0.000 1.053 202 S CB 0.439 63.645 63.200 0.009 0.000 0.955 202 S HN 0.207 nan 8.310 nan 0.000 0.488 203 L N 3.279 124.505 121.223 0.004 0.000 2.365 203 L HA 0.514 4.854 4.340 -0.001 0.000 0.273 203 L C -0.599 176.287 176.870 0.026 0.000 1.000 203 L CA -1.064 53.779 54.840 0.005 0.000 0.819 203 L CB 1.468 43.513 42.059 -0.023 0.000 1.284 203 L HN 0.437 nan 8.230 nan 0.000 0.418 204 L N 5.005 126.266 121.223 0.063 0.000 2.361 204 L HA 0.459 4.799 4.340 -0.001 0.000 0.278 204 L C -0.214 176.740 176.870 0.140 0.000 1.113 204 L CA 0.211 55.125 54.840 0.123 0.000 0.849 204 L CB 1.045 43.210 42.059 0.177 0.000 1.155 204 L HN 0.421 nan 8.230 nan 0.000 0.452 205 V N 1.436 121.421 119.914 0.117 0.000 3.040 205 V HA 0.673 4.793 4.120 -0.001 0.000 0.312 205 V C -1.053 175.134 176.094 0.155 0.000 1.115 205 V CA -0.833 61.478 62.300 0.019 0.000 0.998 205 V CB 1.967 33.763 31.823 -0.045 0.000 1.042 205 V HN 0.750 nan 8.190 nan 0.000 0.433 206 D N 1.920 122.388 120.400 0.113 0.000 2.461 206 D HA 0.341 4.981 4.640 -0.001 0.000 0.240 206 D C 1.021 177.345 176.300 0.039 0.000 1.094 206 D CA 0.359 54.474 54.000 0.191 0.000 0.868 206 D CB 1.877 42.923 40.800 0.410 0.000 1.062 206 D HN 0.924 nan 8.370 nan 0.000 0.530 207 T N 0.897 115.461 114.554 0.016 0.000 3.113 207 T HA 0.013 4.363 4.350 -0.001 0.000 0.256 207 T C 1.335 175.992 174.700 -0.073 0.000 1.131 207 T CA 0.352 62.430 62.100 -0.037 0.000 1.074 207 T CB 0.273 69.133 68.868 -0.013 0.000 0.944 207 T HN 0.108 nan 8.240 nan 0.000 0.516 208 K N 1.843 122.201 120.400 -0.070 0.000 2.044 208 K HA 0.339 4.659 4.320 -0.001 0.000 0.204 208 K C 2.653 178.855 176.600 -0.664 0.000 1.045 208 K CA 1.297 57.480 56.287 -0.174 0.000 0.951 208 K CB -0.980 31.554 32.500 0.056 0.000 0.738 208 K HN 0.445 nan 8.250 nan 0.000 0.443 209 A N 0.441 122.912 122.820 -0.580 0.000 2.014 209 A HA 0.137 4.456 4.320 -0.001 0.000 0.218 209 A C 1.227 178.707 177.584 -0.173 0.000 1.163 209 A CA 1.427 53.093 52.037 -0.618 0.000 0.652 209 A CB -0.461 18.516 19.000 -0.038 0.000 0.808 209 A HN 0.431 nan 8.150 nan 0.000 0.449 210 G N -2.457 106.278 108.800 -0.107 0.000 2.255 210 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.239 210 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.239 210 G C -0.369 174.458 174.900 -0.121 0.000 1.083 210 G CA 0.187 45.217 45.100 -0.117 0.000 0.826 210 G HN 0.484 nan 8.290 nan 0.000 0.493 211 Y N -0.448 119.739 120.300 -0.188 0.000 2.512 211 Y HA 0.664 5.213 4.550 -0.001 0.000 0.348 211 Y C 0.303 175.794 175.900 -0.681 0.000 0.990 211 Y CA -0.043 57.833 58.100 -0.374 0.000 1.033 211 Y CB 2.370 40.539 38.460 -0.485 0.000 1.259 211 Y HN 0.657 nan 8.280 nan 0.000 0.461 212 A N 3.159 125.708 122.820 -0.451 0.000 2.330 212 A HA 0.636 4.956 4.320 -0.001 0.000 0.327 212 A C -0.984 176.321 177.584 -0.464 0.000 1.155 212 A CA -0.355 51.424 52.037 -0.431 0.000 0.803 212 A CB 0.234 19.108 19.000 -0.208 0.000 1.208 212 A HN 0.843 nan 8.150 nan 0.000 0.477 213 F N 0.392 120.333 119.950 -0.015 0.000 2.592 213 F HA 0.337 4.864 4.527 -0.001 0.000 0.280 213 F C 0.944 176.642 175.800 -0.170 0.000 1.083 213 F CA 0.374 58.278 58.000 -0.160 0.000 1.365 213 F CB 0.705 39.651 39.000 -0.089 0.000 1.100 213 F HN 0.604 nan 8.300 nan 0.000 0.633 214 E N 0.501 120.767 120.200 0.111 0.000 2.352 214 E HA 0.300 4.649 4.350 -0.001 0.000 0.280 214 E C -1.197 175.429 176.600 0.044 0.000 0.930 214 E CA -0.822 55.619 56.400 0.070 0.000 0.765 214 E CB 2.051 31.812 29.700 0.102 0.000 1.219 214 E HN -0.021 nan 8.360 nan 0.000 0.434 215 R N 4.548 125.063 120.500 0.026 0.000 2.297 215 R HA 0.368 4.707 4.340 -0.001 0.000 0.308 215 R C -0.618 175.696 176.300 0.023 0.000 1.029 215 R CA -0.480 55.631 56.100 0.018 0.000 0.929 215 R CB 0.604 30.909 30.300 0.009 0.000 1.046 215 R HN 0.376 nan 8.270 nan 0.000 0.461 216 I N 7.168 127.751 120.570 0.021 0.000 2.330 216 I HA 0.320 4.489 4.170 -0.001 0.000 0.289 216 I C -1.751 174.375 176.117 0.014 0.000 1.001 216 I CA -2.720 58.592 61.300 0.021 0.000 1.193 216 I CB 0.826 38.840 38.000 0.023 0.000 1.345 216 I HN 0.631 nan 8.210 nan 0.000 0.461 217 P HA 0.308 nan 4.420 nan 0.000 0.275 217 P C -0.307 176.998 177.300 0.008 0.000 1.266 217 P CA -0.230 62.876 63.100 0.010 0.000 0.793 217 P CB 0.438 32.144 31.700 0.010 0.000 1.074 218 K N -1.675 118.729 120.400 0.006 0.000 7.036 218 K HA 0.073 4.392 4.320 -0.001 0.000 0.759 218 K C 0.795 177.398 176.600 0.005 0.000 2.417 218 K CA 0.698 56.989 56.287 0.005 0.000 1.750 218 K CB -2.367 30.136 32.500 0.006 0.000 1.984 218 K HN 0.724 nan 8.250 nan 0.000 0.300 219 A N 0.914 123.737 122.820 0.004 0.000 1.850 219 A HA 0.587 4.907 4.320 -0.001 0.000 0.212 219 A C 1.294 178.880 177.584 0.003 0.000 1.208 219 A CA 2.765 54.804 52.037 0.004 0.000 0.609 219 A CB -0.197 18.805 19.000 0.003 0.000 0.860 219 A HN 2.526 nan 8.150 nan 0.000 0.448 220 E N 0.000 120.202 120.200 0.003 0.000 2.725 220 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 220 E CA 0.000 56.402 56.400 0.003 0.000 0.976 220 E CB 0.000 29.701 29.700 0.002 0.000 0.812 220 E HN 0.000 nan 8.360 nan 0.000 0.440