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 1n8o_1_E DATA FIRST_RESID 5 DATA SEQUENCE QPLEKIAPYP QAEKGMKRQV IQLTPQEDES TLKVELLIGQ TLEVDcNLHR DATA SEQUENCE LGGKLENKTL EGWGYDYYVF DKVSSPVSTM MAcPDXXKEK KFVTAYLGDA DATA SEQUENCE GMLRYNSKLP IVVYTPDNVD VKYRVWKAEE KIDNAVVR 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 175.995 176.000 -0.008 0.000 1.003 5 Q CA 0.000 55.800 55.803 -0.004 0.000 1.022 5 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 6 P HA 0.514 nan 4.420 nan 0.000 0.278 6 P C 0.376 177.684 177.300 0.014 0.000 1.238 6 P CA -0.523 62.576 63.100 -0.002 0.000 0.794 6 P CB 1.131 32.831 31.700 0.001 0.000 0.955 7 L N 2.483 123.715 121.223 0.014 0.000 2.042 7 L HA -0.186 4.155 4.340 0.001 0.000 0.210 7 L C 2.804 179.757 176.870 0.138 0.000 1.076 7 L CA 2.754 57.641 54.840 0.078 0.000 0.749 7 L CB -1.456 40.618 42.059 0.025 0.000 0.893 7 L HN 0.705 nan 8.230 nan 0.000 0.432 8 E N -0.972 119.267 120.200 0.066 0.000 2.418 8 E HA -0.165 4.186 4.350 0.001 0.000 0.197 8 E C 1.983 178.574 176.600 -0.015 0.000 1.026 8 E CA 0.917 57.325 56.400 0.013 0.000 0.862 8 E CB -0.501 29.203 29.700 0.006 0.000 0.799 8 E HN 0.339 nan 8.360 nan 0.000 0.518 9 K N -0.345 120.063 120.400 0.013 0.000 2.167 9 K HA 0.152 4.472 4.320 0.001 0.000 0.203 9 K C 2.130 178.747 176.600 0.029 0.000 1.052 9 K CA 0.856 57.157 56.287 0.023 0.000 0.956 9 K CB -0.127 32.391 32.500 0.031 0.000 0.735 9 K HN 0.518 nan 8.250 nan 0.000 0.451 10 I N 0.535 121.123 120.570 0.029 0.000 2.233 10 I HA -0.138 4.033 4.170 0.001 0.000 0.243 10 I C 0.923 176.984 176.117 -0.094 0.000 1.093 10 I CA 0.572 61.901 61.300 0.048 0.000 1.380 10 I CB 0.042 38.101 38.000 0.099 0.000 1.067 10 I HN -0.018 nan 8.210 nan 0.000 0.413 11 A N -0.277 122.351 122.820 -0.321 0.000 2.567 11 A HA 0.440 4.760 4.320 0.001 0.000 0.291 11 A C -2.522 174.603 177.584 -0.763 0.000 1.048 11 A CA -0.723 50.766 52.037 -0.912 0.000 0.661 11 A CB 0.364 18.663 19.000 -1.168 0.000 1.288 11 A HN -0.095 nan 8.150 nan 0.000 0.424 12 P HA 0.160 nan 4.420 nan 0.000 0.231 12 P C -0.858 176.205 177.300 -0.395 0.000 1.756 12 P CA 0.311 63.158 63.100 -0.421 0.000 0.990 12 P CB -0.941 30.598 31.700 -0.268 0.000 1.973 13 Y N 1.854 122.024 120.300 -0.215 0.000 2.632 13 Y HA 0.087 4.637 4.550 0.001 0.000 0.329 13 Y C -1.170 174.637 175.900 -0.155 0.000 1.174 13 Y CA -1.652 56.326 58.100 -0.205 0.000 1.469 13 Y CB -0.959 37.425 38.460 -0.128 0.000 1.242 13 Y HN 0.269 nan 8.280 nan 0.000 0.540 14 P HA -0.012 nan 4.420 nan 0.000 0.269 14 P C -0.400 176.941 177.300 0.069 0.000 1.215 14 P CA -0.270 62.773 63.100 -0.096 0.000 0.780 14 P CB 0.595 32.122 31.700 -0.289 0.000 0.898 15 Q N 0.913 120.746 119.800 0.054 0.000 2.354 15 Q HA 0.382 4.722 4.340 0.001 0.000 0.244 15 Q C -0.115 175.985 176.000 0.166 0.000 0.969 15 Q CA -0.337 55.533 55.803 0.112 0.000 0.885 15 Q CB 0.982 29.752 28.738 0.055 0.000 1.241 15 Q HN 0.540 nan 8.270 nan 0.000 0.461 16 A N 2.944 125.909 122.820 0.242 0.000 2.545 16 A HA -0.018 4.302 4.320 0.001 0.000 0.253 16 A C 0.387 178.054 177.584 0.138 0.000 1.074 16 A CA 0.163 52.366 52.037 0.277 0.000 0.760 16 A CB -0.251 18.858 19.000 0.182 0.000 1.005 16 A HN 0.710 nan 8.150 nan 0.000 0.506 17 E N 2.005 122.272 120.200 0.113 0.000 2.414 17 E HA 0.332 4.683 4.350 0.001 0.000 0.263 17 E C 0.800 177.440 176.600 0.067 0.000 1.000 17 E CA 0.267 56.704 56.400 0.062 0.000 0.914 17 E CB 0.303 30.026 29.700 0.040 0.000 0.948 17 E HN 0.733 nan 8.360 nan 0.000 0.444 18 K N 2.515 122.943 120.400 0.047 0.000 2.491 18 K HA 0.144 4.465 4.320 0.001 0.000 0.279 18 K C 1.019 177.647 176.600 0.047 0.000 1.026 18 K CA 0.495 56.807 56.287 0.043 0.000 1.070 18 K CB -0.341 32.177 32.500 0.031 0.000 0.887 18 K HN 0.871 nan 8.250 nan 0.000 0.481 19 G N 0.574 109.403 108.800 0.049 0.000 2.213 19 G HA2 -0.189 3.771 3.960 0.001 0.000 0.226 19 G HA3 -0.189 3.771 3.960 0.001 0.000 0.226 19 G C 0.379 175.320 174.900 0.068 0.000 0.992 19 G CA 0.404 45.535 45.100 0.051 0.000 0.632 19 G HN 0.708 nan 8.290 nan 0.000 0.511 20 M N 0.068 119.718 119.600 0.084 0.000 2.811 20 M HA 0.663 5.144 4.480 0.001 0.000 0.303 20 M C 0.154 176.512 176.300 0.096 0.000 1.227 20 M CA -0.746 54.622 55.300 0.113 0.000 0.874 20 M CB 2.041 34.739 32.600 0.163 0.000 1.681 20 M HN 0.295 nan 8.290 nan 0.000 0.500 21 K N 0.243 120.696 120.400 0.090 0.000 2.512 21 K HA 0.644 4.964 4.320 0.001 0.000 0.263 21 K C -1.392 175.171 176.600 -0.061 0.000 0.966 21 K CA -1.122 55.180 56.287 0.024 0.000 0.851 21 K CB 2.442 34.947 32.500 0.008 0.000 1.395 21 K HN 0.580 nan 8.250 nan 0.000 0.440 22 R N 1.844 122.226 120.500 -0.197 0.000 2.387 22 R HA 0.222 4.562 4.340 0.001 0.000 0.314 22 R C -1.114 174.997 176.300 -0.314 0.000 0.958 22 R CA -0.344 55.461 56.100 -0.491 0.000 0.846 22 R CB 1.429 31.355 30.300 -0.623 0.000 1.147 22 R HN 0.766 nan 8.270 nan 0.000 0.447 23 Q N 2.606 122.232 119.800 -0.291 0.000 2.365 23 Q HA 0.485 4.826 4.340 0.001 0.000 0.269 23 Q C -1.209 174.670 176.000 -0.201 0.000 1.061 23 Q CA -1.082 54.613 55.803 -0.179 0.000 0.816 23 Q CB 3.224 31.901 28.738 -0.102 0.000 1.325 23 Q HN 0.304 nan 8.270 nan 0.000 0.446 24 V N 3.131 122.941 119.914 -0.172 0.000 2.588 24 V HA 0.516 4.636 4.120 0.001 0.000 0.304 24 V C -0.577 175.417 176.094 -0.166 0.000 1.042 24 V CA -0.631 61.551 62.300 -0.195 0.000 0.877 24 V CB 1.806 33.505 31.823 -0.207 0.000 0.996 24 V HN 0.652 nan 8.190 nan 0.000 0.425 25 I N 3.935 124.372 120.570 -0.222 0.000 2.378 25 I HA 0.528 4.699 4.170 0.001 0.000 0.291 25 I C -0.507 175.435 176.117 -0.292 0.000 0.992 25 I CA -0.577 60.537 61.300 -0.311 0.000 1.154 25 I CB 1.830 39.490 38.000 -0.568 0.000 1.315 25 I HN 0.505 nan 8.210 nan 0.000 0.448 26 Q N 6.917 126.583 119.800 -0.224 0.000 2.339 26 Q HA 0.531 4.871 4.340 0.001 0.000 0.268 26 Q C -1.415 174.484 176.000 -0.168 0.000 1.027 26 Q CA -0.401 55.294 55.803 -0.180 0.000 0.759 26 Q CB 1.507 30.179 28.738 -0.111 0.000 1.244 26 Q HN 0.569 nan 8.270 nan 0.000 0.464 27 L N 2.109 123.191 121.223 -0.235 0.000 2.395 27 L HA 0.481 4.821 4.340 0.001 0.000 0.269 27 L C 0.455 177.307 176.870 -0.029 0.000 1.133 27 L CA -0.643 54.068 54.840 -0.216 0.000 0.812 27 L CB 1.087 42.769 42.059 -0.628 0.000 1.125 27 L HN 0.510 nan 8.230 nan 0.000 0.452 28 T N 2.734 117.350 114.554 0.103 0.000 2.916 28 T HA 0.139 4.490 4.350 0.001 0.000 0.303 28 T C -2.281 172.538 174.700 0.198 0.000 1.025 28 T CA -0.654 61.527 62.100 0.135 0.000 1.142 28 T CB 0.504 69.461 68.868 0.147 0.000 0.947 28 T HN 0.337 nan 8.240 nan 0.000 0.544 29 P HA 0.164 nan 4.420 nan 0.000 0.267 29 P C -0.330 177.035 177.300 0.109 0.000 1.209 29 P CA -0.135 63.044 63.100 0.132 0.000 0.763 29 P CB 0.493 32.238 31.700 0.076 0.000 0.816 30 Q N 1.639 121.492 119.800 0.089 0.000 2.387 30 Q HA 0.291 4.631 4.340 0.001 0.000 0.273 30 Q C 1.508 177.499 176.000 -0.014 0.000 1.089 30 Q CA -0.524 55.274 55.803 -0.009 0.000 0.824 30 Q CB 1.281 29.928 28.738 -0.152 0.000 1.367 30 Q HN 0.430 nan 8.270 nan 0.000 0.443 31 E N 1.184 121.370 120.200 -0.025 0.000 2.097 31 E HA -0.201 4.150 4.350 0.001 0.000 0.196 31 E C 0.105 176.695 176.600 -0.017 0.000 1.000 31 E CA 2.138 58.529 56.400 -0.015 0.000 0.804 31 E CB -0.004 29.686 29.700 -0.017 0.000 0.740 31 E HN 0.517 nan 8.360 nan 0.000 0.454 32 D N -1.386 118.990 120.400 -0.040 0.000 2.429 32 D HA 0.215 4.855 4.640 0.001 0.000 0.255 32 D C -0.025 176.242 176.300 -0.055 0.000 1.257 32 D CA -0.324 53.659 54.000 -0.029 0.000 0.890 32 D CB 0.326 41.114 40.800 -0.021 0.000 1.267 32 D HN 0.315 nan 8.370 nan 0.000 0.521 33 E N 0.223 120.399 120.200 -0.040 0.000 2.510 33 E HA -0.122 4.229 4.350 0.001 0.000 0.202 33 E C 1.510 178.114 176.600 0.007 0.000 1.072 33 E CA 0.691 57.062 56.400 -0.048 0.000 0.883 33 E CB 0.197 29.959 29.700 0.103 0.000 0.818 33 E HN 0.478 nan 8.360 nan 0.000 0.548 34 S N 0.120 115.827 115.700 0.011 0.000 2.436 34 S HA -0.094 4.377 4.470 0.001 0.000 0.228 34 S C 1.934 176.545 174.600 0.018 0.000 1.014 34 S CA 1.057 59.274 58.200 0.027 0.000 0.950 34 S CB -0.329 62.886 63.200 0.024 0.000 0.784 34 S HN 0.234 nan 8.310 nan 0.000 0.504 35 T N 0.467 115.017 114.554 -0.007 0.000 3.312 35 T HA 0.548 4.898 4.350 0.001 0.000 0.251 35 T C 0.033 174.728 174.700 -0.009 0.000 1.012 35 T CA -0.472 61.627 62.100 -0.001 0.000 0.925 35 T CB -0.636 68.227 68.868 -0.009 0.000 1.049 35 T HN 0.299 nan 8.240 nan 0.000 0.583 36 L N 0.491 121.706 121.223 -0.013 0.000 2.409 36 L HA 0.692 5.032 4.340 0.001 0.000 0.262 36 L C -0.466 176.497 176.870 0.155 0.000 0.992 36 L CA -1.072 53.757 54.840 -0.018 0.000 0.817 36 L CB 2.410 44.237 42.059 -0.388 0.000 1.350 36 L HN -0.007 nan 8.230 nan 0.000 0.411 37 K N 1.709 122.264 120.400 0.258 0.000 2.512 37 K HA 0.700 5.021 4.320 0.001 0.000 0.263 37 K C -1.351 175.453 176.600 0.339 0.000 0.966 37 K CA -0.684 55.750 56.287 0.246 0.000 0.851 37 K CB 3.316 35.885 32.500 0.115 0.000 1.395 37 K HN 0.406 nan 8.250 nan 0.000 0.440 38 V N -2.058 117.995 119.914 0.232 0.000 2.604 38 V HA 0.553 4.673 4.120 0.001 0.000 0.305 38 V C -0.457 175.740 176.094 0.172 0.000 1.043 38 V CA -0.717 61.731 62.300 0.247 0.000 0.888 38 V CB 1.877 33.742 31.823 0.071 0.000 0.995 38 V HN 0.834 nan 8.190 nan 0.000 0.429 39 E N 4.086 124.455 120.200 0.281 0.000 2.171 39 E HA 0.538 4.889 4.350 0.001 0.000 0.271 39 E C -1.294 175.407 176.600 0.168 0.000 0.916 39 E CA -0.853 55.664 56.400 0.196 0.000 0.774 39 E CB 1.855 31.782 29.700 0.380 0.000 1.128 39 E HN 0.863 nan 8.360 nan 0.000 0.403 40 L N 5.606 126.864 121.223 0.059 0.000 2.290 40 L HA 0.310 4.650 4.340 0.001 0.000 0.284 40 L C -0.352 176.555 176.870 0.063 0.000 1.078 40 L CA -0.498 54.367 54.840 0.041 0.000 0.815 40 L CB 0.573 42.590 42.059 -0.070 0.000 1.162 40 L HN 0.502 nan 8.230 nan 0.000 0.435 41 L N 5.964 127.250 121.223 0.105 0.000 2.324 41 L HA 0.510 4.850 4.340 0.001 0.000 0.274 41 L C -0.364 176.604 176.870 0.163 0.000 1.012 41 L CA -0.136 54.793 54.840 0.148 0.000 0.859 41 L CB 1.275 43.464 42.059 0.217 0.000 1.224 41 L HN 0.510 nan 8.230 nan 0.000 0.429 42 I N 2.238 122.800 120.570 -0.012 0.000 2.377 42 I HA 0.796 4.966 4.170 0.001 0.000 0.293 42 I C 0.656 176.600 176.117 -0.287 0.000 0.987 42 I CA -0.224 60.972 61.300 -0.172 0.000 1.185 42 I CB 1.827 39.520 38.000 -0.513 0.000 1.341 42 I HN 0.679 nan 8.210 nan 0.000 0.455 43 G N 4.850 113.493 108.800 -0.262 0.000 2.428 43 G HA2 0.454 4.415 3.960 0.001 0.000 0.305 43 G HA3 0.454 4.415 3.960 0.001 0.000 0.305 43 G C -1.943 172.711 174.900 -0.410 0.000 1.260 43 G CA -0.506 44.218 45.100 -0.627 0.000 0.853 43 G HN 0.464 nan 8.290 nan 0.000 0.480 44 Q N -0.591 118.909 119.800 -0.501 0.000 2.359 44 Q HA 0.552 4.892 4.340 0.001 0.000 0.274 44 Q C -1.371 174.579 176.000 -0.084 0.000 1.074 44 Q CA -0.719 55.006 55.803 -0.130 0.000 0.810 44 Q CB 2.629 31.319 28.738 -0.080 0.000 1.342 44 Q HN 0.419 nan 8.270 nan 0.000 0.427 45 T N 3.007 117.638 114.554 0.127 0.000 2.727 45 T HA 0.438 4.789 4.350 0.001 0.000 0.298 45 T C -0.273 174.444 174.700 0.030 0.000 0.942 45 T CA -0.151 62.030 62.100 0.135 0.000 0.997 45 T CB -0.046 68.927 68.868 0.176 0.000 0.917 45 T HN 0.239 nan 8.240 nan 0.000 0.487 46 L N 2.192 123.403 121.223 -0.020 0.000 2.319 46 L HA 0.534 4.874 4.340 0.001 0.000 0.267 46 L C 0.422 177.258 176.870 -0.057 0.000 1.011 46 L CA -1.204 53.604 54.840 -0.053 0.000 0.818 46 L CB 1.637 43.634 42.059 -0.104 0.000 1.316 46 L HN 0.358 nan 8.230 nan 0.000 0.432 47 E N 1.698 121.863 120.200 -0.058 0.000 2.152 47 E HA 0.366 4.716 4.350 0.001 0.000 0.285 47 E C -1.175 175.370 176.600 -0.091 0.000 1.043 47 E CA -0.097 56.273 56.400 -0.050 0.000 0.839 47 E CB 1.863 31.545 29.700 -0.030 0.000 1.069 47 E HN 0.165 nan 8.360 nan 0.000 0.399 48 V N 3.690 123.547 119.914 -0.095 0.000 2.876 48 V HA 0.135 4.256 4.120 0.001 0.000 0.312 48 V C -0.055 176.031 176.094 -0.013 0.000 1.085 48 V CA -0.781 61.422 62.300 -0.161 0.000 0.945 48 V CB 2.350 34.004 31.823 -0.281 0.000 1.017 48 V HN 0.698 nan 8.190 nan 0.000 0.428 49 D N 2.327 122.782 120.400 0.093 0.000 2.403 49 D HA 0.025 4.665 4.640 0.001 0.000 0.278 49 D C 1.360 177.756 176.300 0.160 0.000 1.230 49 D CA 0.497 54.573 54.000 0.127 0.000 1.062 49 D CB -0.049 40.826 40.800 0.125 0.000 1.119 49 D HN 0.686 nan 8.370 nan 0.000 0.557 50 c N -1.815 116.843 118.600 0.097 0.000 2.576 50 c HA 0.226 4.796 4.570 0.001 0.000 0.267 50 c C 0.574 174.683 174.090 0.030 0.000 1.364 50 c CA -0.882 55.483 56.329 0.060 0.000 1.723 50 c CB -1.676 40.851 42.510 0.029 0.000 1.778 50 c HN 0.267 nan 8.230 nan 0.000 0.572 51 N N 1.269 119.970 118.700 0.002 0.000 2.424 51 N HA 0.368 5.108 4.740 0.001 0.000 0.257 51 N C -0.420 174.951 175.510 -0.232 0.000 1.250 51 N CA -0.097 52.849 53.050 -0.173 0.000 0.946 51 N CB 0.621 38.910 38.487 -0.331 0.000 1.175 51 N HN 0.438 nan 8.380 nan 0.000 0.477 52 L N 1.599 122.691 121.223 -0.217 0.000 2.380 52 L HA 0.196 4.537 4.340 0.001 0.000 0.273 52 L C -0.226 176.493 176.870 -0.252 0.000 1.138 52 L CA 0.065 54.828 54.840 -0.128 0.000 0.832 52 L CB 0.111 42.124 42.059 -0.076 0.000 1.124 52 L HN 0.447 nan 8.230 nan 0.000 0.454 53 H N 1.902 120.967 119.070 -0.008 0.000 2.768 53 H HA 0.739 5.295 4.556 0.000 0.000 0.371 53 H C -1.020 174.301 175.328 -0.013 0.000 1.151 53 H CA -0.863 55.179 56.048 -0.010 0.000 1.165 53 H CB 1.782 31.535 29.762 -0.014 0.000 1.722 53 H HN 0.419 nan 8.280 nan 0.000 0.543 54 R N 1.008 121.578 120.500 0.118 0.000 2.668 54 R HA 0.383 4.724 4.340 0.001 0.000 0.272 54 R C -1.398 174.942 176.300 0.067 0.000 1.019 54 R CA -0.944 55.198 56.100 0.071 0.000 0.894 54 R CB 1.741 32.084 30.300 0.072 0.000 1.228 54 R HN 0.213 nan 8.270 nan 0.000 0.460 55 L N 0.704 121.958 121.223 0.053 0.000 2.456 55 L HA 0.555 4.896 4.340 0.001 0.000 0.257 55 L C 0.754 177.698 176.870 0.123 0.000 1.162 55 L CA 0.065 54.952 54.840 0.078 0.000 0.808 55 L CB 1.215 43.318 42.059 0.074 0.000 1.136 55 L HN 0.832 nan 8.230 nan 0.000 0.466 56 G N -0.209 108.663 108.800 0.121 0.000 2.384 56 G HA2 0.626 4.587 3.960 0.001 0.000 0.316 56 G HA3 0.626 4.587 3.960 0.001 0.000 0.316 56 G C -0.492 174.470 174.900 0.104 0.000 1.160 56 G CA -0.135 45.029 45.100 0.107 0.000 0.936 56 G HN 0.858 nan 8.290 nan 0.000 0.455 57 G N -0.560 108.299 108.800 0.100 0.000 2.720 57 G HA2 0.777 4.738 3.960 0.001 0.000 0.295 57 G HA3 0.777 4.738 3.960 0.001 0.000 0.295 57 G C -0.967 173.832 174.900 -0.168 0.000 1.437 57 G CA -0.258 44.726 45.100 -0.194 0.000 0.886 57 G HN 0.881 nan 8.290 nan 0.000 0.509 58 K N 0.354 120.554 120.400 -0.333 0.000 2.164 58 K HA 0.813 5.134 4.320 0.001 0.000 0.258 58 K C -0.794 175.726 176.600 -0.133 0.000 0.951 58 K CA -0.851 55.351 56.287 -0.142 0.000 0.844 58 K CB 1.848 34.284 32.500 -0.107 0.000 1.099 58 K HN 0.904 nan 8.250 nan 0.000 0.435 59 L N 2.285 123.545 121.223 0.062 0.000 2.265 59 L HA 0.354 4.694 4.340 0.001 0.000 0.288 59 L C -0.192 176.749 176.870 0.118 0.000 1.058 59 L CA -0.091 54.851 54.840 0.171 0.000 0.809 59 L CB 0.964 43.144 42.059 0.202 0.000 1.179 59 L HN 0.818 nan 8.230 nan 0.000 0.429 60 E N 4.136 124.403 120.200 0.111 0.000 2.191 60 E HA 0.266 4.616 4.350 0.001 0.000 0.278 60 E C -0.835 175.789 176.600 0.040 0.000 0.972 60 E CA -0.507 55.923 56.400 0.050 0.000 0.804 60 E CB 1.534 31.228 29.700 -0.010 0.000 1.110 60 E HN 0.600 nan 8.360 nan 0.000 0.394 61 N N 2.576 121.252 118.700 -0.039 0.000 2.430 61 N HA 0.164 4.904 4.740 0.001 0.000 0.292 61 N C -0.943 174.352 175.510 -0.357 0.000 1.051 61 N CA -0.423 52.480 53.050 -0.246 0.000 0.917 61 N CB 0.598 39.007 38.487 -0.130 0.000 1.164 61 N HN 0.195 nan 8.380 nan 0.000 0.484 62 K N 1.484 121.510 120.400 -0.624 0.000 2.444 62 K HA 0.455 4.775 4.320 0.001 0.000 0.252 62 K C -1.207 175.006 176.600 -0.645 0.000 0.993 62 K CA -0.620 55.237 56.287 -0.717 0.000 0.847 62 K CB 2.141 33.885 32.500 -1.261 0.000 1.340 62 K HN 0.508 nan 8.250 nan 0.000 0.446 63 T N 1.237 115.571 114.554 -0.366 0.000 2.881 63 T HA 0.262 4.612 4.350 0.001 0.000 0.290 63 T C -0.775 173.976 174.700 0.083 0.000 1.000 63 T CA -0.672 61.374 62.100 -0.091 0.000 0.978 63 T CB 1.374 70.217 68.868 -0.042 0.000 0.997 63 T HN 0.233 nan 8.240 nan 0.000 0.443 64 L N 3.822 125.170 121.223 0.208 0.000 2.485 64 L HA 0.410 4.750 4.340 0.001 0.000 0.279 64 L C 0.797 177.789 176.870 0.203 0.000 1.124 64 L CA 0.277 55.231 54.840 0.191 0.000 0.888 64 L CB -0.735 41.349 42.059 0.042 0.000 1.217 64 L HN 0.911 nan 8.230 nan 0.000 0.464 65 E N 3.302 123.604 120.200 0.170 0.000 2.415 65 E HA 0.415 4.766 4.350 0.001 0.000 0.263 65 E C 1.261 177.944 176.600 0.139 0.000 0.995 65 E CA 0.136 56.610 56.400 0.123 0.000 0.915 65 E CB -0.035 29.709 29.700 0.073 0.000 0.951 65 E HN 1.286 nan 8.360 nan 0.000 0.449 66 G N 0.782 109.592 108.800 0.016 0.000 2.199 66 G HA2 -0.283 3.677 3.960 0.001 0.000 0.254 66 G HA3 -0.283 3.677 3.960 0.001 0.000 0.254 66 G C 0.850 175.555 174.900 -0.325 0.000 0.982 66 G CA 0.754 45.761 45.100 -0.155 0.000 0.632 66 G HN 0.716 nan 8.290 nan 0.000 0.529 67 W N -0.900 120.272 121.300 -0.212 0.000 2.866 67 W HA 0.443 5.104 4.660 0.001 0.000 0.258 67 W C 2.055 178.333 176.519 -0.401 0.000 1.183 67 W CA 1.054 58.148 57.345 -0.417 0.000 1.451 67 W CB 0.179 29.325 29.460 -0.523 0.000 0.959 67 W HN 1.124 nan 8.180 nan 0.000 0.622 68 G N -0.672 108.161 108.800 0.055 0.000 2.179 68 G HA2 -0.306 3.655 3.960 0.001 0.000 0.260 68 G HA3 -0.306 3.655 3.960 0.001 0.000 0.260 68 G C -0.175 174.878 174.900 0.254 0.000 0.977 68 G CA 0.170 45.324 45.100 0.090 0.000 0.641 68 G HN 0.087 nan 8.290 nan 0.000 0.533 69 Y N 1.842 122.241 120.300 0.165 0.000 2.319 69 Y HA 0.515 5.065 4.550 0.001 0.000 0.328 69 Y C 0.660 176.640 175.900 0.134 0.000 1.133 69 Y CA -1.730 56.456 58.100 0.144 0.000 1.265 69 Y CB 0.619 39.142 38.460 0.105 0.000 1.218 69 Y HN 0.036 nan 8.280 nan 0.000 0.508 70 D N 2.420 122.976 120.400 0.259 0.000 2.264 70 D HA 0.288 4.929 4.640 0.001 0.000 0.249 70 D C -0.662 175.709 176.300 0.119 0.000 1.070 70 D CA 0.171 54.196 54.000 0.041 0.000 0.912 70 D CB 0.933 41.676 40.800 -0.094 0.000 1.193 70 D HN 0.510 nan 8.370 nan 0.000 0.427 71 Y N -1.094 119.104 120.300 -0.171 0.000 2.615 71 Y HA 0.655 5.205 4.550 0.001 0.000 0.341 71 Y C -1.620 174.040 175.900 -0.401 0.000 1.089 71 Y CA -1.317 56.715 58.100 -0.113 0.000 1.049 71 Y CB 0.948 39.539 38.460 0.218 0.000 1.296 71 Y HN 0.196 nan 8.280 nan 0.000 0.470 72 Y N 0.388 120.853 120.300 0.275 0.000 2.462 72 Y HA 0.667 5.217 4.550 0.001 0.000 0.346 72 Y C -0.927 175.154 175.900 0.302 0.000 0.976 72 Y CA -1.454 56.746 58.100 0.167 0.000 1.044 72 Y CB 2.402 40.938 38.460 0.126 0.000 1.230 72 Y HN 0.528 nan 8.280 nan 0.000 0.455 73 V N 4.333 124.441 119.914 0.323 0.000 2.350 73 V HA 0.229 4.349 4.120 0.001 0.000 0.285 73 V C -0.841 175.412 176.094 0.264 0.000 1.014 73 V CA -0.887 61.596 62.300 0.304 0.000 0.831 73 V CB 0.958 32.876 31.823 0.159 0.000 1.000 73 V HN 0.608 nan 8.190 nan 0.000 0.433 74 F N 6.435 126.486 119.950 0.168 0.000 2.438 74 F HA 0.491 5.018 4.527 0.000 0.000 0.356 74 F C 0.288 176.141 175.800 0.089 0.000 1.099 74 F CA -0.579 57.487 58.000 0.110 0.000 1.185 74 F CB 0.648 39.705 39.000 0.095 0.000 1.115 74 F HN 0.668 nan 8.300 nan 0.000 0.526 75 D N 6.256 126.212 120.400 -0.741 0.000 2.629 75 D HA 0.131 4.772 4.640 0.001 0.000 0.250 75 D C -0.974 174.877 176.300 -0.748 0.000 1.126 75 D CA -0.854 52.835 54.000 -0.518 0.000 0.852 75 D CB 1.719 42.383 40.800 -0.227 0.000 1.335 75 D HN 0.241 nan 8.370 nan 0.000 0.518 76 K N 2.204 122.344 120.400 -0.434 0.000 2.436 76 K HA 0.086 4.407 4.320 0.001 0.000 0.282 76 K C 0.109 176.619 176.600 -0.150 0.000 1.044 76 K CA 0.067 56.237 56.287 -0.195 0.000 1.028 76 K CB 1.397 33.904 32.500 0.011 0.000 0.919 76 K HN 0.411 nan 8.250 nan 0.000 0.474 77 V N 2.175 122.016 119.914 -0.122 0.000 2.840 77 V HA 0.031 4.151 4.120 0.001 0.000 0.234 77 V C 0.518 176.596 176.094 -0.026 0.000 1.159 77 V CA 0.680 62.933 62.300 -0.079 0.000 1.194 77 V CB 0.702 32.469 31.823 -0.094 0.000 0.971 77 V HN 0.670 nan 8.190 nan 0.000 0.494 78 S N -0.161 115.538 115.700 -0.002 0.000 2.759 78 S HA 0.526 4.996 4.470 0.001 0.000 0.310 78 S C -0.147 174.469 174.600 0.027 0.000 1.123 78 S CA -0.470 57.739 58.200 0.014 0.000 0.959 78 S CB 1.814 65.027 63.200 0.022 0.000 1.172 78 S HN 0.488 nan 8.310 nan 0.000 0.539 79 S N 1.939 117.655 115.700 0.027 0.000 2.593 79 S HA 0.359 4.829 4.470 0.001 0.000 0.269 79 S C -2.604 172.022 174.600 0.043 0.000 1.334 79 S CA -0.963 57.256 58.200 0.032 0.000 1.015 79 S CB -0.745 62.471 63.200 0.027 0.000 0.912 79 S HN 0.393 nan 8.310 nan 0.000 0.541 80 P HA 0.267 nan 4.420 nan 0.000 0.270 80 P C -0.516 176.822 177.300 0.063 0.000 1.223 80 P CA -0.544 62.592 63.100 0.060 0.000 0.785 80 P CB 0.288 32.022 31.700 0.057 0.000 0.923 81 V N -1.849 118.106 119.914 0.070 0.000 2.960 81 V HA 0.898 5.018 4.120 0.001 0.000 0.315 81 V C -0.466 175.653 176.094 0.041 0.000 1.087 81 V CA -0.747 61.579 62.300 0.044 0.000 0.982 81 V CB 1.925 33.761 31.823 0.021 0.000 1.039 81 V HN 0.564 nan 8.190 nan 0.000 0.437 82 S N 0.747 116.431 115.700 -0.028 0.000 2.541 82 S HA 0.714 5.184 4.470 0.001 0.000 0.271 82 S C -0.159 174.353 174.600 -0.146 0.000 1.133 82 S CA 0.075 58.176 58.200 -0.165 0.000 0.876 82 S CB 1.941 65.065 63.200 -0.126 0.000 1.105 82 S HN 1.596 nan 8.310 nan 0.000 0.470 83 T N 1.529 115.966 114.554 -0.196 0.000 2.726 83 T HA 0.400 4.751 4.350 0.001 0.000 0.294 83 T C 0.509 175.148 174.700 -0.101 0.000 1.013 83 T CA -0.511 61.517 62.100 -0.121 0.000 0.996 83 T CB 0.184 68.984 68.868 -0.113 0.000 1.016 83 T HN 0.518 nan 8.240 nan 0.000 0.529 84 M N 0.789 120.351 119.600 -0.063 0.000 2.959 84 M HA 0.341 4.821 4.480 0.001 0.000 0.337 84 M C -0.460 175.821 176.300 -0.032 0.000 1.220 84 M CA -0.118 55.157 55.300 -0.042 0.000 0.893 84 M CB -0.685 31.898 32.600 -0.028 0.000 1.322 84 M HN 0.645 nan 8.290 nan 0.000 0.519 85 M N 0.680 120.257 119.600 -0.038 0.000 2.255 85 M HA 0.528 5.009 4.480 0.001 0.000 0.336 85 M C 0.555 176.846 176.300 -0.015 0.000 1.135 85 M CA -0.261 55.024 55.300 -0.025 0.000 1.145 85 M CB 1.406 33.990 32.600 -0.027 0.000 1.473 85 M HN 0.346 nan 8.290 nan 0.000 0.462 86 A N 1.625 124.441 122.820 -0.008 0.000 2.310 86 A HA 0.560 4.880 4.320 0.001 0.000 0.299 86 A C -0.935 176.650 177.584 0.002 0.000 1.147 86 A CA -0.563 51.474 52.037 -0.001 0.000 0.818 86 A CB 0.412 19.413 19.000 0.000 0.000 1.096 86 A HN 0.933 nan 8.150 nan 0.000 0.495 87 c N 2.948 121.552 118.600 0.008 0.000 2.379 87 c HA 0.514 5.084 4.570 0.001 0.000 0.323 87 c C -0.580 173.517 174.090 0.011 0.000 1.262 87 c CA -0.465 55.871 56.329 0.012 0.000 1.581 87 c CB 0.730 43.253 42.510 0.022 0.000 2.221 87 c HN 0.966 nan 8.230 nan 0.000 0.497 88 P HA 0.043 nan 4.420 nan 0.000 0.212 88 P C 0.391 177.696 177.300 0.008 0.000 1.178 88 P CA 2.041 65.145 63.100 0.008 0.000 0.915 88 P CB 0.138 31.842 31.700 0.007 0.000 0.788 93 E N -0.726 119.474 120.200 -0.000 0.000 2.458 93 E HA 0.830 5.180 4.350 0.001 0.000 0.278 93 E C -0.331 176.267 176.600 -0.003 0.000 1.004 93 E CA -0.226 56.175 56.400 0.002 0.000 0.823 93 E CB 0.910 30.616 29.700 0.010 0.000 1.396 93 E HN 1.846 nan 8.360 nan 0.000 0.463 94 K N 0.003 120.405 120.400 0.004 0.000 2.276 94 K HA 0.740 5.060 4.320 0.001 0.000 0.285 94 K C 0.021 176.635 176.600 0.023 0.000 1.062 94 K CA 0.140 56.432 56.287 0.009 0.000 0.918 94 K CB 0.086 nan 32.500 nan 0.000 1.055 94 K HN 1.520 nan 8.250 nan 0.000 0.477 95 K N 1.885 122.300 120.400 0.026 0.000 2.543 95 K HA 0.653 4.973 4.320 0.001 0.000 0.255 95 K C -1.377 175.270 176.600 0.079 0.000 0.934 95 K CA -0.789 55.531 56.287 0.055 0.000 0.810 95 K CB 1.241 33.759 32.500 0.030 0.000 1.315 95 K HN 0.935 nan 8.250 nan 0.000 0.433 96 F N 3.105 123.042 119.950 -0.021 0.000 2.468 96 F HA 0.438 4.966 4.527 0.001 0.000 0.356 96 F C -0.011 175.783 175.800 -0.010 0.000 1.167 96 F CA -0.682 57.305 58.000 -0.022 0.000 1.135 96 F CB 0.319 39.304 39.000 -0.026 0.000 1.197 96 F HN 0.281 nan 8.300 nan 0.000 0.569 97 V N 5.969 125.647 119.914 -0.394 0.000 2.498 97 V HA 0.282 4.402 4.120 0.001 0.000 0.279 97 V C 0.448 176.238 176.094 -0.506 0.000 1.048 97 V CA -0.276 61.842 62.300 -0.305 0.000 0.967 97 V CB 1.352 33.066 31.823 -0.181 0.000 0.988 97 V HN 0.760 nan 8.190 nan 0.000 0.473 98 T N 3.802 118.173 114.554 -0.306 0.000 2.918 98 T HA 0.676 5.027 4.350 0.001 0.000 0.286 98 T C 0.068 174.724 174.700 -0.072 0.000 1.026 98 T CA -0.182 61.767 62.100 -0.251 0.000 1.031 98 T CB 1.632 70.426 68.868 -0.124 0.000 1.046 98 T HN 0.918 nan 8.240 nan 0.000 0.479 99 A N 2.068 124.864 122.820 -0.040 0.000 2.354 99 A HA 0.509 4.829 4.320 0.001 0.000 0.269 99 A C -0.788 176.883 177.584 0.144 0.000 1.109 99 A CA -0.390 51.711 52.037 0.107 0.000 0.800 99 A CB -0.037 19.110 19.000 0.245 0.000 1.045 99 A HN 0.833 nan 8.150 nan 0.000 0.489 100 Y N 2.774 123.112 120.300 0.063 0.000 2.393 100 Y HA 0.420 4.970 4.550 0.001 0.000 0.338 100 Y C 0.248 176.191 175.900 0.072 0.000 1.029 100 Y CA -0.383 57.749 58.100 0.053 0.000 1.239 100 Y CB 0.585 39.069 38.460 0.041 0.000 1.170 100 Y HN 0.510 nan 8.280 nan 0.000 0.515 101 L N 5.663 126.631 121.223 -0.424 0.000 2.609 101 L HA 0.340 4.680 4.340 0.001 0.000 0.230 101 L C 1.475 177.999 176.870 -0.576 0.000 1.087 101 L CA 0.470 55.104 54.840 -0.344 0.000 0.874 101 L CB -0.365 41.620 42.059 -0.123 0.000 1.114 101 L HN 1.071 nan 8.230 nan 0.000 0.488 102 G N 0.856 109.054 108.800 -1.004 0.000 2.509 102 G HA2 -0.440 3.521 3.960 0.001 0.000 0.259 102 G HA3 -0.440 3.521 3.960 0.001 0.000 0.259 102 G C 0.475 175.188 174.900 -0.311 0.000 1.169 102 G CA 0.423 45.076 45.100 -0.744 0.000 0.953 102 G HN 0.213 nan 8.290 nan 0.000 0.563 103 D N 0.034 120.320 120.400 -0.191 0.000 2.183 103 D HA 0.400 5.041 4.640 0.001 0.000 0.203 103 D C 2.764 178.996 176.300 -0.114 0.000 0.969 103 D CA 2.938 56.863 54.000 -0.127 0.000 0.842 103 D CB -0.516 40.238 40.800 -0.076 0.000 0.957 103 D HN 1.764 nan 8.370 nan 0.000 0.484 104 A N -0.053 122.703 122.820 -0.107 0.000 2.272 104 A HA 0.394 4.714 4.320 0.001 0.000 0.213 104 A C 2.341 179.865 177.584 -0.101 0.000 1.183 104 A CA 1.651 53.648 52.037 -0.068 0.000 0.719 104 A CB -0.421 18.555 19.000 -0.039 0.000 0.771 104 A HN 0.645 nan 8.150 nan 0.000 0.484 105 G N -2.060 106.660 108.800 -0.134 0.000 3.453 105 G HA2 0.412 4.372 3.960 0.001 0.000 0.263 105 G HA3 0.412 4.372 3.960 0.001 0.000 0.263 105 G C 0.101 174.923 174.900 -0.131 0.000 1.060 105 G CA -0.126 44.890 45.100 -0.140 0.000 0.793 105 G HN 0.335 nan 8.290 nan 0.000 0.532 106 M N 2.101 121.622 119.600 -0.131 0.000 2.055 106 M HA 0.558 5.039 4.480 0.001 0.000 0.346 106 M C -0.910 175.335 176.300 -0.092 0.000 1.074 106 M CA -0.429 54.794 55.300 -0.128 0.000 1.009 106 M CB 0.530 33.021 32.600 -0.183 0.000 1.423 106 M HN -0.140 nan 8.290 nan 0.000 0.410 107 L N 2.651 123.830 121.223 -0.073 0.000 2.322 107 L HA 0.638 4.978 4.340 0.001 0.000 0.269 107 L C 0.483 177.360 176.870 0.012 0.000 1.012 107 L CA -1.237 53.575 54.840 -0.047 0.000 0.815 107 L CB 1.446 43.437 42.059 -0.114 0.000 1.295 107 L HN 0.547 nan 8.230 nan 0.000 0.438 108 R N 0.786 121.308 120.500 0.037 0.000 2.623 108 R HA 0.029 4.370 4.340 0.001 0.000 0.271 108 R C -1.183 175.177 176.300 0.100 0.000 1.043 108 R CA -0.021 56.125 56.100 0.076 0.000 1.083 108 R CB 0.357 30.701 30.300 0.073 0.000 0.974 108 R HN 0.497 nan 8.270 nan 0.000 0.436 109 Y N 4.192 124.504 120.300 0.021 0.000 2.404 109 Y HA 0.090 4.641 4.550 0.001 0.000 0.344 109 Y C -0.370 175.537 175.900 0.013 0.000 0.995 109 Y CA -0.114 57.996 58.100 0.017 0.000 1.201 109 Y CB 0.408 38.889 38.460 0.036 0.000 1.151 109 Y HN 0.526 nan 8.280 nan 0.000 0.517 110 N N 3.136 121.838 118.700 0.003 0.000 2.577 110 N HA 0.066 4.806 4.740 0.001 0.000 0.275 110 N C -0.152 175.320 175.510 -0.063 0.000 1.091 110 N CA -0.129 52.948 53.050 0.045 0.000 0.843 110 N CB 1.162 39.661 38.487 0.020 0.000 1.295 110 N HN 0.590 nan 8.380 nan 0.000 0.530 111 S N 2.403 118.107 115.700 0.007 0.000 2.555 111 S HA -0.032 4.438 4.470 0.001 0.000 0.230 111 S C 1.270 175.848 174.600 -0.036 0.000 0.978 111 S CA 0.513 58.686 58.200 -0.045 0.000 0.934 111 S CB -0.039 63.199 63.200 0.063 0.000 0.766 111 S HN 0.545 nan 8.310 nan 0.000 0.533 112 K N -0.136 120.255 120.400 -0.015 0.000 2.211 112 K HA 0.127 4.447 4.320 0.001 0.000 0.203 112 K C -0.210 176.352 176.600 -0.063 0.000 1.050 112 K CA 0.519 56.796 56.287 -0.016 0.000 0.945 112 K CB -0.085 32.421 32.500 0.010 0.000 0.732 112 K HN 0.278 nan 8.250 nan 0.000 0.451 113 L N 0.704 121.863 121.223 -0.106 0.000 2.354 113 L HA 0.386 4.726 4.340 0.001 0.000 0.264 113 L C -2.461 174.319 176.870 -0.150 0.000 1.008 113 L CA -2.913 51.829 54.840 -0.163 0.000 0.819 113 L CB 1.503 43.413 42.059 -0.249 0.000 1.339 113 L HN -0.109 nan 8.230 nan 0.000 0.420 114 P HA 0.281 nan 4.420 nan 0.000 0.275 114 P C -0.614 176.583 177.300 -0.173 0.000 1.228 114 P CA -0.258 62.731 63.100 -0.185 0.000 0.786 114 P CB 1.113 32.685 31.700 -0.213 0.000 0.927 115 I N 2.110 122.572 120.570 -0.180 0.000 2.342 115 I HA 0.218 4.389 4.170 0.001 0.000 0.291 115 I C 0.087 176.135 176.117 -0.116 0.000 1.010 115 I CA -0.730 60.517 61.300 -0.089 0.000 1.308 115 I CB 1.343 39.245 38.000 -0.164 0.000 1.400 115 I HN 0.012 nan 8.210 nan 0.000 0.488 116 V N 7.584 127.481 119.914 -0.028 0.000 2.407 116 V HA 0.402 4.522 4.120 0.001 0.000 0.291 116 V C -0.190 175.971 176.094 0.111 0.000 1.018 116 V CA -0.603 61.618 62.300 -0.132 0.000 0.842 116 V CB 1.933 33.520 31.823 -0.393 0.000 0.996 116 V HN 0.398 nan 8.190 nan 0.000 0.426 117 V N 5.256 125.167 119.914 -0.004 0.000 2.540 117 V HA 0.498 4.618 4.120 0.001 0.000 0.302 117 V C -1.127 174.976 176.094 0.015 0.000 1.035 117 V CA -0.889 61.507 62.300 0.160 0.000 0.873 117 V CB 1.847 33.735 31.823 0.109 0.000 0.992 117 V HN 0.712 nan 8.190 nan 0.000 0.428 118 Y N 2.685 123.089 120.300 0.173 0.000 2.328 118 Y HA 0.614 5.164 4.550 0.001 0.000 0.337 118 Y C 0.864 176.868 175.900 0.174 0.000 1.008 118 Y CA -0.456 57.726 58.100 0.135 0.000 1.129 118 Y CB 1.879 40.422 38.460 0.139 0.000 1.185 118 Y HN 0.781 nan 8.280 nan 0.000 0.476 119 T N 1.240 115.933 114.554 0.232 0.000 2.916 119 T HA 0.614 4.964 4.350 0.001 0.000 0.292 119 T C -2.992 171.834 174.700 0.209 0.000 1.064 119 T CA -3.098 59.156 62.100 0.257 0.000 1.011 119 T CB 2.128 71.093 68.868 0.162 0.000 1.152 119 T HN 0.118 nan 8.240 nan 0.000 0.510 120 P HA 0.167 nan 4.420 nan 0.000 0.267 120 P C 0.159 177.525 177.300 0.111 0.000 1.201 120 P CA 0.064 63.254 63.100 0.150 0.000 0.775 120 P CB 0.248 32.042 31.700 0.157 0.000 0.854 121 D N 0.837 121.286 120.400 0.082 0.000 2.190 121 D HA -0.205 4.436 4.640 0.001 0.000 0.200 121 D C 1.168 177.500 176.300 0.053 0.000 0.992 121 D CA 1.647 55.682 54.000 0.058 0.000 0.854 121 D CB -0.453 40.375 40.800 0.047 0.000 0.936 121 D HN 0.561 nan 8.370 nan 0.000 0.462 122 N N -0.861 117.876 118.700 0.062 0.000 2.398 122 N HA 0.026 4.766 4.740 0.001 0.000 0.188 122 N C -0.639 174.907 175.510 0.060 0.000 1.122 122 N CA 0.001 53.084 53.050 0.055 0.000 0.866 122 N CB 0.582 39.100 38.487 0.052 0.000 0.970 122 N HN -0.070 nan 8.380 nan 0.000 0.462 123 V N 0.582 120.535 119.914 0.065 0.000 2.555 123 V HA 0.323 4.443 4.120 0.001 0.000 0.302 123 V C -0.915 175.208 176.094 0.048 0.000 1.038 123 V CA -0.963 61.362 62.300 0.043 0.000 0.887 123 V CB 1.804 33.653 31.823 0.043 0.000 0.991 123 V HN 0.154 nan 8.190 nan 0.000 0.434 124 D N 2.394 122.852 120.400 0.097 0.000 2.252 124 D HA 0.574 5.215 4.640 0.001 0.000 0.245 124 D C -0.798 175.571 176.300 0.115 0.000 1.009 124 D CA -0.291 53.773 54.000 0.107 0.000 0.870 124 D CB 2.605 43.486 40.800 0.136 0.000 1.251 124 D HN 0.223 nan 8.370 nan 0.000 0.460 125 V N 2.009 121.949 119.914 0.043 0.000 2.384 125 V HA 0.347 4.467 4.120 0.001 0.000 0.287 125 V C 0.269 176.385 176.094 0.038 0.000 1.020 125 V CA -0.526 61.797 62.300 0.038 0.000 0.850 125 V CB 1.442 33.267 31.823 0.003 0.000 0.987 125 V HN 0.323 nan 8.190 nan 0.000 0.436 126 K N 3.806 124.238 120.400 0.053 0.000 2.346 126 K HA 0.824 5.144 4.320 0.001 0.000 0.238 126 K C -1.517 175.161 176.600 0.131 0.000 1.039 126 K CA -0.844 55.435 56.287 -0.013 0.000 0.861 126 K CB 2.684 35.064 32.500 -0.201 0.000 1.278 126 K HN 0.722 nan 8.250 nan 0.000 0.460 127 Y N -2.021 118.255 120.300 -0.040 0.000 2.624 127 Y HA 0.572 5.122 4.550 0.001 0.000 0.334 127 Y C -1.388 174.517 175.900 0.009 0.000 1.155 127 Y CA -1.300 56.798 58.100 -0.003 0.000 1.046 127 Y CB 1.440 39.887 38.460 -0.021 0.000 1.316 127 Y HN 0.444 nan 8.280 nan 0.000 0.457 128 R N 1.889 122.476 120.500 0.146 0.000 2.725 128 R HA 0.801 5.142 4.340 0.001 0.000 0.277 128 R C -2.178 174.247 176.300 0.207 0.000 0.987 128 R CA -0.856 55.270 56.100 0.043 0.000 0.901 128 R CB 2.605 32.915 30.300 0.017 0.000 1.207 128 R HN 0.760 nan 8.270 nan 0.000 0.463 129 V N 3.252 123.243 119.914 0.127 0.000 2.532 129 V HA 0.469 4.589 4.120 0.001 0.000 0.295 129 V C -0.993 175.151 176.094 0.083 0.000 1.041 129 V CA -0.430 62.013 62.300 0.239 0.000 0.926 129 V CB 1.485 33.453 31.823 0.241 0.000 0.992 129 V HN 0.673 nan 8.190 nan 0.000 0.457 130 W N 2.455 123.806 121.300 0.086 0.000 2.632 130 W HA 0.736 5.396 4.660 0.000 0.000 0.328 130 W C 0.059 176.592 176.519 0.023 0.000 1.044 130 W CA -0.586 56.787 57.345 0.046 0.000 1.225 130 W CB 1.543 31.030 29.460 0.045 0.000 1.396 130 W HN 0.557 nan 8.180 nan 0.000 0.499 131 K N 1.395 121.904 120.400 0.182 0.000 2.345 131 K HA 0.908 5.228 4.320 0.001 0.000 0.255 131 K C -0.364 176.300 176.600 0.106 0.000 0.934 131 K CA -0.606 55.735 56.287 0.090 0.000 0.801 131 K CB 1.221 33.730 32.500 0.015 0.000 1.137 131 K HN 0.830 nan 8.250 nan 0.000 0.424 132 A N 1.656 124.523 122.820 0.078 0.000 2.407 132 A HA 0.503 4.824 4.320 0.001 0.000 0.248 132 A C -0.032 177.580 177.584 0.046 0.000 1.082 132 A CA -0.162 51.917 52.037 0.071 0.000 0.785 132 A CB 0.038 19.067 19.000 0.049 0.000 1.020 132 A HN 0.827 nan 8.150 nan 0.000 0.489 133 E N 0.188 120.415 120.200 0.045 0.000 2.319 133 E HA 0.457 4.807 4.350 0.001 0.000 0.268 133 E C 0.391 177.004 176.600 0.021 0.000 1.050 133 E CA 0.204 56.621 56.400 0.029 0.000 0.878 133 E CB 0.800 30.519 29.700 0.031 0.000 1.066 133 E HN 0.775 nan 8.360 nan 0.000 0.406 134 E N 4.375 124.583 120.200 0.013 0.000 1.932 134 E HA 0.126 4.477 4.350 0.001 0.000 0.259 134 E C -0.481 176.125 176.600 0.010 0.000 1.099 134 E CA -0.578 55.828 56.400 0.010 0.000 0.970 134 E CB -0.010 29.693 29.700 0.005 0.000 1.143 134 E HN 0.341 nan 8.360 nan 0.000 0.441 135 K N 0.432 120.839 120.400 0.013 0.000 2.688 135 K HA 0.337 4.657 4.320 0.001 0.000 0.270 135 K C -1.877 174.731 176.600 0.014 0.000 1.013 135 K CA -0.625 55.669 56.287 0.012 0.000 0.924 135 K CB 0.036 32.543 32.500 0.012 0.000 1.378 135 K HN 0.288 nan 8.250 nan 0.000 0.402 136 I N 2.583 123.160 120.570 0.012 0.000 2.466 136 I HA 0.343 4.513 4.170 0.001 0.000 0.289 136 I C -0.453 175.671 176.117 0.012 0.000 1.026 136 I CA -0.561 60.747 61.300 0.013 0.000 1.078 136 I CB 1.909 39.916 38.000 0.012 0.000 1.249 136 I HN 0.524 nan 8.210 nan 0.000 0.429 137 D N 4.989 125.397 120.400 0.012 0.000 2.506 137 D HA 0.440 5.080 4.640 0.001 0.000 0.254 137 D C -0.955 175.351 176.300 0.010 0.000 1.089 137 D CA -0.654 53.353 54.000 0.011 0.000 1.050 137 D CB 1.587 42.394 40.800 0.012 0.000 1.221 137 D HN 0.376 nan 8.370 nan 0.000 0.589 138 N N -0.246 118.460 118.700 0.009 0.000 2.314 138 N HA 0.484 5.225 4.740 0.001 0.000 0.304 138 N C -0.505 175.010 175.510 0.008 0.000 1.073 138 N CA -0.506 52.549 53.050 0.008 0.000 0.822 138 N CB 2.051 40.543 38.487 0.007 0.000 1.280 138 N HN 0.404 nan 8.380 nan 0.000 0.489 139 A N 0.688 123.513 122.820 0.008 0.000 2.327 139 A HA 0.512 4.832 4.320 0.001 0.000 0.255 139 A C 0.333 177.921 177.584 0.007 0.000 1.099 139 A CA -0.417 51.625 52.037 0.008 0.000 0.801 139 A CB 0.194 19.198 19.000 0.007 0.000 1.062 139 A HN 0.507 nan 8.150 nan 0.000 0.496 140 V N -1.343 118.574 119.914 0.006 0.000 2.715 140 V HA 0.690 4.811 4.120 0.001 0.000 0.310 140 V C -0.141 175.957 176.094 0.005 0.000 1.054 140 V CA -0.901 61.403 62.300 0.006 0.000 0.928 140 V CB 1.289 33.116 31.823 0.006 0.000 1.007 140 V HN 0.600 nan 8.190 nan 0.000 0.437 141 V N 5.076 124.993 119.914 0.005 0.000 2.432 141 V HA 0.580 4.701 4.120 0.001 0.000 0.271 141 V C 0.491 176.588 176.094 0.004 0.000 1.046 141 V CA -0.042 62.261 62.300 0.004 0.000 0.945 141 V CB 0.364 32.190 31.823 0.004 0.000 0.992 141 V HN 1.015 nan 8.190 nan 0.000 0.471 142 R N 0.000 120.502 120.500 0.004 0.000 2.786 142 R HA 0.000 4.340 4.340 0.001 0.000 0.208 142 R CA 0.000 56.102 56.100 0.004 0.000 0.921 142 R CB 0.000 30.302 30.300 0.004 0.000 0.687 142 R HN 0.000 nan 8.270 nan 0.000 0.535