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 1uuz_1_B DATA FIRST_RESID 2 DATA SEQUENCE EQPRLFELLG QPGYKATWHA MFKGESDVPK WVSDASGPSS PSTSLSLEGQ DATA SEQUENCE PYVLANScKP HDcGNNRLLV AFRGDKSAAY GLQVSLPDEP AEVMQTPSKY DATA SEQUENCE ATYRWYGEPS RQVRELLMKQ LESDPNWKL 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.617 176.600 0.028 0.000 1.382 2 E CA 0.000 56.414 56.400 0.023 0.000 0.976 2 E CB 0.000 29.713 29.700 0.021 0.000 0.812 3 Q N 3.150 122.969 119.800 0.031 0.000 2.394 3 Q HA 0.309 4.649 4.340 -0.000 0.000 0.248 3 Q C -2.172 173.850 176.000 0.036 0.000 0.992 3 Q CA -1.736 54.089 55.803 0.036 0.000 0.888 3 Q CB 0.714 29.477 28.738 0.041 0.000 1.257 3 Q HN 0.131 nan 8.270 nan 0.000 0.462 4 P HA 0.116 nan 4.420 nan 0.000 0.275 4 P C -0.919 176.404 177.300 0.037 0.000 1.228 4 P CA -0.001 63.119 63.100 0.034 0.000 0.786 4 P CB 0.986 32.699 31.700 0.022 0.000 0.927 5 R N 0.763 121.294 120.500 0.053 0.000 2.541 5 R HA 0.211 4.551 4.340 -0.000 0.000 0.263 5 R C 1.523 177.856 176.300 0.055 0.000 1.112 5 R CA -0.905 55.233 56.100 0.063 0.000 1.170 5 R CB -0.131 30.212 30.300 0.072 0.000 1.167 5 R HN 0.299 nan 8.270 nan 0.000 0.582 6 L N 0.860 122.121 121.223 0.064 0.000 2.042 6 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 6 L C 1.844 178.693 176.870 -0.036 0.000 1.076 6 L CA 1.711 56.562 54.840 0.017 0.000 0.749 6 L CB -0.696 41.381 42.059 0.030 0.000 0.893 6 L HN 0.667 nan 8.230 nan 0.000 0.432 7 F N 0.542 120.434 119.950 -0.097 0.000 2.095 7 F HA -0.262 4.265 4.527 -0.000 0.000 0.298 7 F C 2.246 177.994 175.800 -0.086 0.000 1.104 7 F CA 2.068 60.007 58.000 -0.102 0.000 1.232 7 F CB -0.185 38.774 39.000 -0.069 0.000 0.987 7 F HN 0.175 nan 8.300 nan 0.000 0.475 8 E N 0.725 120.968 120.200 0.072 0.000 2.051 8 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 8 E C 2.305 178.834 176.600 -0.118 0.000 0.991 8 E CA 1.659 58.049 56.400 -0.016 0.000 0.799 8 E CB -0.689 29.049 29.700 0.063 0.000 0.748 8 E HN 0.446 nan 8.360 nan 0.000 0.449 9 L N 0.127 121.275 121.223 -0.125 0.000 2.013 9 L HA -0.216 4.124 4.340 -0.000 0.000 0.212 9 L C 2.128 178.908 176.870 -0.149 0.000 1.073 9 L CA 1.051 55.780 54.840 -0.185 0.000 0.753 9 L CB -0.450 41.331 42.059 -0.462 0.000 0.890 9 L HN 0.198 nan 8.230 nan 0.000 0.432 10 L N -0.535 120.535 121.223 -0.254 0.000 2.633 10 L HA -0.069 4.271 4.340 -0.000 0.000 0.235 10 L C 2.177 178.908 176.870 -0.232 0.000 1.163 10 L CA 0.568 55.268 54.840 -0.234 0.000 0.859 10 L CB -0.756 41.091 42.059 -0.354 0.000 0.973 10 L HN 0.299 nan 8.230 nan 0.000 0.451 11 G N -1.337 107.315 108.800 -0.247 0.000 2.744 11 G HA2 0.023 3.983 3.960 -0.000 0.000 0.211 11 G HA3 0.023 3.983 3.960 -0.000 0.000 0.211 11 G C 0.728 175.554 174.900 -0.123 0.000 1.146 11 G CA -0.289 44.679 45.100 -0.220 0.000 0.787 11 G HN 0.284 nan 8.290 nan 0.000 0.534 12 Q N 0.927 120.680 119.800 -0.079 0.000 2.368 12 Q HA 0.246 4.586 4.340 -0.000 0.000 0.237 12 Q C -2.254 173.648 176.000 -0.164 0.000 0.987 12 Q CA -1.827 53.914 55.803 -0.103 0.000 0.896 12 Q CB 0.860 29.550 28.738 -0.081 0.000 1.241 12 Q HN 0.101 nan 8.270 nan 0.000 0.485 13 P HA -0.077 nan 4.420 nan 0.000 0.267 13 P C 0.413 177.551 177.300 -0.269 0.000 1.209 13 P CA 0.968 63.955 63.100 -0.189 0.000 0.763 13 P CB 0.690 32.295 31.700 -0.159 0.000 0.816 14 G N 3.126 111.835 108.800 -0.153 0.000 2.363 14 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.238 14 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.238 14 G C 1.018 175.924 174.900 0.010 0.000 1.062 14 G CA 0.280 45.315 45.100 -0.109 0.000 0.629 14 G HN 0.531 nan 8.290 nan 0.000 0.514 15 Y N 1.052 121.330 120.300 -0.037 0.000 2.224 15 Y HA -0.113 4.437 4.550 0.000 0.000 0.289 15 Y C 2.895 178.867 175.900 0.120 0.000 1.146 15 Y CA 1.697 59.781 58.100 -0.027 0.000 1.182 15 Y CB -0.119 38.154 38.460 -0.312 0.000 0.983 15 Y HN 0.382 nan 8.280 nan 0.000 0.524 16 K N 1.043 121.559 120.400 0.194 0.000 2.026 16 K HA -0.171 4.149 4.320 -0.000 0.000 0.208 16 K C 2.105 178.854 176.600 0.247 0.000 1.048 16 K CA 1.520 57.906 56.287 0.166 0.000 0.929 16 K CB -0.563 31.961 32.500 0.040 0.000 0.713 16 K HN 0.170 nan 8.250 nan 0.000 0.439 17 A N 0.075 123.002 122.820 0.179 0.000 1.902 17 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 17 A C 2.290 180.001 177.584 0.211 0.000 1.181 17 A CA 2.436 54.575 52.037 0.170 0.000 0.623 17 A CB -1.505 17.551 19.000 0.094 0.000 0.818 17 A HN 0.644 nan 8.150 nan 0.000 0.443 18 T N -4.223 110.473 114.554 0.237 0.000 2.881 18 T HA -0.206 4.143 4.350 -0.000 0.000 0.270 18 T C 1.785 176.599 174.700 0.191 0.000 1.068 18 T CA 1.221 63.441 62.100 0.200 0.000 1.131 18 T CB -0.469 68.579 68.868 0.299 0.000 0.871 18 T HN 0.621 nan 8.240 nan 0.000 0.479 19 W N 1.572 122.981 121.300 0.181 0.000 2.378 19 W HA -0.147 4.513 4.660 -0.000 0.000 0.313 19 W C 2.263 178.858 176.519 0.127 0.000 1.197 19 W CA 1.596 59.035 57.345 0.156 0.000 1.304 19 W CB -0.763 28.859 29.460 0.269 0.000 1.148 19 W HN 0.417 nan 8.180 nan 0.000 0.494 20 H N 0.635 119.895 119.070 0.317 0.000 2.421 20 H HA -0.077 4.479 4.556 -0.000 0.000 0.298 20 H C 2.248 177.596 175.328 0.034 0.000 1.087 20 H CA 2.544 58.733 56.048 0.236 0.000 1.330 20 H CB -0.417 29.471 29.762 0.210 0.000 1.388 20 H HN 0.086 nan 8.280 nan 0.000 0.526 21 A N 0.085 122.888 122.820 -0.028 0.000 2.015 21 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 21 A C 2.354 179.743 177.584 -0.326 0.000 1.163 21 A CA 1.423 53.375 52.037 -0.143 0.000 0.646 21 A CB -0.574 18.381 19.000 -0.074 0.000 0.806 21 A HN 0.485 nan 8.150 nan 0.000 0.448 22 M N -1.627 117.615 119.600 -0.597 0.000 2.279 22 M HA -0.063 4.417 4.480 -0.000 0.000 0.264 22 M C 0.781 176.521 176.300 -0.932 0.000 1.062 22 M CA 1.333 56.101 55.300 -0.887 0.000 1.099 22 M CB -0.268 31.459 32.600 -1.456 0.000 1.394 22 M HN 0.538 nan 8.290 nan 0.000 0.426 23 F N -0.373 119.374 119.950 -0.340 0.000 2.695 23 F HA 0.219 4.746 4.527 -0.000 0.000 0.303 23 F C 0.941 176.614 175.800 -0.210 0.000 1.091 23 F CA -0.366 57.463 58.000 -0.286 0.000 1.300 23 F CB -0.014 38.752 39.000 -0.390 0.000 1.071 23 F HN -0.104 nan 8.300 nan 0.000 0.578 24 K N 1.145 121.466 120.400 -0.132 0.000 2.416 24 K HA 0.279 4.599 4.320 -0.000 0.000 0.283 24 K C 1.198 177.780 176.600 -0.031 0.000 1.037 24 K CA 0.977 57.211 56.287 -0.089 0.000 0.995 24 K CB 0.331 32.776 32.500 -0.091 0.000 0.938 24 K HN 0.431 nan 8.250 nan 0.000 0.475 25 G N 2.837 111.634 108.800 -0.004 0.000 2.179 25 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.260 25 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.260 25 G C -0.228 174.693 174.900 0.036 0.000 0.977 25 G CA 0.010 45.117 45.100 0.012 0.000 0.641 25 G HN 0.634 nan 8.290 nan 0.000 0.533 26 E N 0.913 121.152 120.200 0.065 0.000 2.266 26 E HA 0.568 4.918 4.350 -0.000 0.000 0.277 26 E C 0.471 177.124 176.600 0.089 0.000 1.018 26 E CA 0.366 56.836 56.400 0.116 0.000 0.840 26 E CB 1.630 31.483 29.700 0.254 0.000 1.082 26 E HN 0.583 nan 8.360 nan 0.000 0.395 27 S N 1.011 116.758 115.700 0.078 0.000 2.621 27 S HA 0.347 4.817 4.470 -0.000 0.000 0.302 27 S C -0.140 174.494 174.600 0.056 0.000 1.093 27 S CA -0.783 57.448 58.200 0.053 0.000 1.017 27 S CB 1.305 64.527 63.200 0.037 0.000 1.077 27 S HN 0.508 nan 8.310 nan 0.000 0.517 28 D N -0.451 119.970 120.400 0.035 0.000 2.772 28 D HA -0.115 4.525 4.640 -0.000 0.000 0.233 28 D C -0.659 175.655 176.300 0.024 0.000 1.143 28 D CA 0.551 54.569 54.000 0.029 0.000 0.700 28 D CB -1.577 39.244 40.800 0.035 0.000 1.076 28 D HN 0.421 nan 8.370 nan 0.000 0.430 29 V N 0.991 120.901 119.914 -0.007 0.000 2.488 29 V HA 0.208 4.328 4.120 -0.000 0.000 0.277 29 V C -1.408 174.584 176.094 -0.170 0.000 1.046 29 V CA -1.030 61.214 62.300 -0.093 0.000 0.986 29 V CB 0.979 32.672 31.823 -0.217 0.000 0.989 29 V HN -0.030 nan 8.190 nan 0.000 0.475 30 P HA 0.157 nan 4.420 nan 0.000 0.269 30 P C 0.743 177.886 177.300 -0.261 0.000 1.209 30 P CA -0.354 62.635 63.100 -0.185 0.000 0.776 30 P CB 0.750 32.310 31.700 -0.234 0.000 0.876 31 K N 2.129 122.485 120.400 -0.073 0.000 2.097 31 K HA -0.120 4.200 4.320 -0.000 0.000 0.206 31 K C 1.669 178.257 176.600 -0.019 0.000 1.049 31 K CA 1.365 57.626 56.287 -0.042 0.000 0.933 31 K CB -0.260 32.266 32.500 0.044 0.000 0.717 31 K HN 0.683 nan 8.250 nan 0.000 0.442 32 W N 0.097 121.381 121.300 -0.028 0.000 2.421 32 W HA -0.095 4.565 4.660 0.000 0.000 0.270 32 W C 1.084 177.606 176.519 0.005 0.000 1.233 32 W CA 0.311 57.650 57.345 -0.010 0.000 1.226 32 W CB -0.736 28.721 29.460 -0.005 0.000 1.121 32 W HN -0.162 nan 8.180 nan 0.000 0.579 33 V N 2.480 121.916 119.914 -0.796 0.000 2.300 33 V HA -0.269 3.851 4.120 -0.000 0.000 0.241 33 V C 3.018 178.818 176.094 -0.489 0.000 1.034 33 V CA 2.826 64.632 62.300 -0.823 0.000 1.021 33 V CB -0.934 30.196 31.823 -1.155 0.000 0.662 33 V HN 0.285 nan 8.190 nan 0.000 0.458 34 S N 0.433 115.721 115.700 -0.686 0.000 2.400 34 S HA -0.240 4.230 4.470 -0.000 0.000 0.232 34 S C 1.370 176.009 174.600 0.066 0.000 1.025 34 S CA 1.862 59.730 58.200 -0.554 0.000 0.993 34 S CB -0.499 62.435 63.200 -0.443 0.000 0.808 34 S HN 0.593 nan 8.310 nan 0.000 0.478 35 D N 1.493 121.909 120.400 0.027 0.000 2.340 35 D HA 0.463 5.103 4.640 -0.000 0.000 0.220 35 D C 1.085 177.399 176.300 0.022 0.000 1.039 35 D CA 0.774 54.810 54.000 0.060 0.000 0.866 35 D CB 0.005 40.832 40.800 0.046 0.000 0.913 35 D HN 0.561 nan 8.370 nan 0.000 0.523 36 A N 0.427 123.295 122.820 0.080 0.000 2.822 36 A HA -0.194 4.126 4.320 -0.000 0.000 0.287 36 A C 0.972 178.574 177.584 0.029 0.000 1.479 36 A CA 0.858 52.860 52.037 -0.058 0.000 0.779 36 A CB -2.312 16.260 19.000 -0.714 0.000 1.022 36 A HN 0.342 nan 8.150 nan 0.000 0.532 37 S N -0.973 114.810 115.700 0.140 0.000 2.681 37 S HA 0.908 5.378 4.470 -0.000 0.000 0.270 37 S C 0.961 175.650 174.600 0.148 0.000 1.209 37 S CA 0.399 58.675 58.200 0.126 0.000 0.988 37 S CB 1.556 64.826 63.200 0.117 0.000 1.006 37 S HN 2.682 nan 8.310 nan 0.000 0.558 38 G N 0.044 108.872 108.800 0.045 0.000 2.661 38 G HA2 0.060 4.020 3.960 -0.000 0.000 0.685 38 G HA3 0.060 4.020 3.960 -0.000 0.000 0.685 38 G C -3.353 171.534 174.900 -0.022 0.000 1.298 38 G CA -0.904 44.183 45.100 -0.022 0.000 0.855 38 G HN 0.778 nan 8.290 nan 0.000 0.560 39 P HA 0.440 nan 4.420 nan 0.000 0.265 39 P C -0.244 177.059 177.300 0.005 0.000 1.193 39 P CA 0.562 63.638 63.100 -0.041 0.000 0.765 39 P CB 1.334 32.996 31.700 -0.062 0.000 0.823 40 S N 1.561 117.271 115.700 0.015 0.000 2.546 40 S HA 0.603 5.073 4.470 -0.000 0.000 0.272 40 S C -0.642 173.978 174.600 0.033 0.000 1.140 40 S CA -0.569 57.657 58.200 0.042 0.000 0.920 40 S CB 0.678 63.916 63.200 0.064 0.000 1.083 40 S HN 0.395 nan 8.310 nan 0.000 0.476 41 S N 3.810 119.533 115.700 0.040 0.000 2.681 41 S HA 0.771 5.241 4.470 -0.000 0.000 0.299 41 S C -3.070 171.557 174.600 0.044 0.000 1.113 41 S CA -1.655 56.565 58.200 0.034 0.000 1.013 41 S CB 0.684 63.901 63.200 0.029 0.000 1.076 41 S HN 0.519 nan 8.310 nan 0.000 0.534 42 P HA 0.080 nan 4.420 nan 0.000 0.261 42 P C -0.292 177.040 177.300 0.052 0.000 1.165 42 P CA 0.481 63.607 63.100 0.043 0.000 0.759 42 P CB 0.213 31.934 31.700 0.036 0.000 0.772 43 S N 1.463 117.198 115.700 0.059 0.000 2.617 43 S HA 0.343 4.813 4.470 -0.000 0.000 0.259 43 S C 0.326 174.968 174.600 0.069 0.000 1.301 43 S CA -0.054 58.191 58.200 0.074 0.000 0.984 43 S CB 0.234 63.481 63.200 0.079 0.000 0.954 43 S HN 0.398 nan 8.310 nan 0.000 0.572 44 T N 1.268 115.871 114.554 0.082 0.000 2.861 44 T HA 0.462 4.812 4.350 -0.000 0.000 0.287 44 T C -0.632 174.126 174.700 0.097 0.000 1.003 44 T CA -0.456 61.690 62.100 0.077 0.000 0.977 44 T CB 1.621 70.530 68.868 0.068 0.000 0.996 44 T HN 0.421 nan 8.240 nan 0.000 0.448 45 S N 3.356 119.110 115.700 0.090 0.000 2.437 45 S HA 0.862 5.332 4.470 -0.000 0.000 0.305 45 S C -0.605 174.057 174.600 0.103 0.000 1.109 45 S CA -0.751 57.513 58.200 0.106 0.000 1.099 45 S CB -0.187 63.067 63.200 0.089 0.000 1.004 45 S HN 0.671 nan 8.310 nan 0.000 0.475 46 L N 1.496 122.799 121.223 0.133 0.000 2.630 46 L HA 0.852 5.192 4.340 -0.000 0.000 0.258 46 L C -1.185 175.783 176.870 0.164 0.000 1.072 46 L CA -0.899 54.014 54.840 0.122 0.000 0.885 46 L CB 1.612 43.732 42.059 0.103 0.000 1.502 46 L HN 0.469 nan 8.230 nan 0.000 0.406 47 S N 1.000 116.783 115.700 0.139 0.000 2.557 47 S HA 0.627 5.097 4.470 -0.000 0.000 0.291 47 S C -0.654 174.035 174.600 0.149 0.000 1.116 47 S CA -0.519 57.777 58.200 0.160 0.000 0.992 47 S CB 1.669 64.929 63.200 0.099 0.000 1.028 47 S HN 0.509 nan 8.310 nan 0.000 0.484 48 L N 3.198 124.547 121.223 0.211 0.000 2.352 48 L HA 0.365 4.705 4.340 -0.000 0.000 0.272 48 L C 0.095 177.031 176.870 0.111 0.000 1.109 48 L CA -0.141 54.782 54.840 0.139 0.000 0.952 48 L CB -0.240 41.906 42.059 0.144 0.000 1.314 48 L HN 0.825 nan 8.230 nan 0.000 0.427 49 E N 2.731 122.974 120.200 0.071 0.000 2.369 49 E HA -0.272 4.078 4.350 -0.000 0.000 0.165 49 E C 1.149 177.781 176.600 0.054 0.000 1.622 49 E CA 0.452 56.883 56.400 0.051 0.000 0.660 49 E CB -0.848 28.875 29.700 0.038 0.000 1.085 49 E HN 1.069 nan 8.360 nan 0.000 0.346 50 G N 0.590 109.420 108.800 0.051 0.000 2.320 50 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.242 50 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.242 50 G C 0.142 175.064 174.900 0.037 0.000 1.033 50 G CA 0.339 45.462 45.100 0.038 0.000 0.620 50 G HN 0.335 nan 8.290 nan 0.000 0.517 51 Q N 2.053 121.891 119.800 0.064 0.000 2.337 51 Q HA 0.373 4.713 4.340 -0.000 0.000 0.255 51 Q C -2.351 173.664 176.000 0.024 0.000 0.997 51 Q CA -1.498 54.322 55.803 0.028 0.000 0.925 51 Q CB 2.009 30.814 28.738 0.111 0.000 1.212 51 Q HN 0.451 nan 8.270 nan 0.000 0.436 52 P HA 0.281 nan 4.420 nan 0.000 0.284 52 P C -1.244 175.946 177.300 -0.183 0.000 1.253 52 P CA -0.227 62.857 63.100 -0.027 0.000 0.800 52 P CB 0.752 32.446 31.700 -0.011 0.000 0.961 53 Y N 0.084 120.455 120.300 0.119 0.000 2.581 53 Y HA 0.435 4.985 4.550 0.000 0.000 0.345 53 Y C -0.154 175.837 175.900 0.153 0.000 1.036 53 Y CA -0.976 57.217 58.100 0.154 0.000 1.042 53 Y CB 2.356 40.897 38.460 0.134 0.000 1.289 53 Y HN 0.023 nan 8.280 nan 0.000 0.471 54 V N 3.930 124.062 119.914 0.364 0.000 2.407 54 V HA 0.392 4.512 4.120 -0.000 0.000 0.291 54 V C -0.740 175.538 176.094 0.307 0.000 1.018 54 V CA -0.822 61.636 62.300 0.263 0.000 0.842 54 V CB 1.436 33.356 31.823 0.162 0.000 0.996 54 V HN 0.513 nan 8.190 nan 0.000 0.426 55 L N 5.000 126.353 121.223 0.216 0.000 2.255 55 L HA 0.800 5.140 4.340 -0.000 0.000 0.289 55 L C 0.476 177.449 176.870 0.172 0.000 1.046 55 L CA -0.106 54.841 54.840 0.177 0.000 0.816 55 L CB 1.232 43.359 42.059 0.113 0.000 1.197 55 L HN 0.733 nan 8.230 nan 0.000 0.427 56 A N 3.838 126.786 122.820 0.214 0.000 2.313 56 A HA 0.843 5.163 4.320 -0.000 0.000 0.323 56 A C -0.743 176.945 177.584 0.173 0.000 1.133 56 A CA -0.645 51.520 52.037 0.214 0.000 0.847 56 A CB 1.425 20.635 19.000 0.350 0.000 1.308 56 A HN 0.839 nan 8.150 nan 0.000 0.475 57 N N -1.277 117.519 118.700 0.159 0.000 2.396 57 N HA 0.674 5.414 4.740 -0.000 0.000 0.275 57 N C -0.962 174.645 175.510 0.161 0.000 1.218 57 N CA 0.134 53.271 53.050 0.145 0.000 0.812 57 N CB 2.059 40.601 38.487 0.093 0.000 1.592 57 N HN 0.914 nan 8.380 nan 0.000 0.480 58 S N -0.842 114.976 115.700 0.197 0.000 2.615 58 S HA 0.841 5.311 4.470 -0.000 0.000 0.269 58 S C -1.043 173.694 174.600 0.229 0.000 1.161 58 S CA -0.697 57.630 58.200 0.211 0.000 0.817 58 S CB 0.393 63.765 63.200 0.287 0.000 1.131 58 S HN 1.606 nan 8.310 nan 0.000 0.467 59 c N -0.388 118.283 118.600 0.118 0.000 3.311 59 c HA 0.776 5.346 4.570 -0.000 0.000 0.325 59 c C -0.656 173.124 174.090 -0.517 0.000 1.352 59 c CA -0.975 55.255 56.329 -0.165 0.000 1.308 59 c CB 0.716 43.136 42.510 -0.151 0.000 1.619 59 c HN 1.281 nan 8.230 nan 0.000 0.469 60 K N 1.624 121.279 120.400 -1.242 0.000 2.447 60 K HA 0.289 4.609 4.320 -0.000 0.000 0.281 60 K C -2.327 173.938 176.600 -0.557 0.000 1.031 60 K CA -0.562 54.988 56.287 -1.228 0.000 1.019 60 K CB 0.245 31.816 32.500 -1.548 0.000 0.918 60 K HN 0.475 nan 8.250 nan 0.000 0.476 61 P HA -0.090 nan 4.420 nan 0.000 0.261 61 P C -1.085 175.967 177.300 -0.415 0.000 1.183 61 P CA 0.591 63.417 63.100 -0.457 0.000 0.761 61 P CB 0.327 31.787 31.700 -0.400 0.000 0.785 62 H N 0.133 119.133 119.070 -0.117 0.000 3.179 62 H HA -0.205 4.351 4.556 -0.000 0.000 0.250 62 H C 0.053 175.312 175.328 -0.115 0.000 1.142 62 H CA 1.343 57.333 56.048 -0.097 0.000 1.165 62 H CB -1.737 27.982 29.762 -0.072 0.000 1.253 62 H HN 0.497 nan 8.280 nan 0.000 0.325 63 D N -0.787 119.547 120.400 -0.110 0.000 3.404 63 D HA 0.148 4.788 4.640 -0.000 0.000 0.329 63 D C 1.126 177.295 176.300 -0.217 0.000 1.421 63 D CA 0.283 54.202 54.000 -0.135 0.000 0.742 63 D CB -0.644 40.067 40.800 -0.147 0.000 1.290 63 D HN 0.236 nan 8.370 nan 0.000 0.600 64 c N -0.399 118.093 118.600 -0.180 0.000 2.442 64 c HA 0.083 4.653 4.570 -0.000 0.000 0.279 64 c C 2.810 176.826 174.090 -0.124 0.000 1.237 64 c CA 1.845 58.063 56.329 -0.185 0.000 1.722 64 c CB -1.083 41.353 42.510 -0.124 0.000 2.056 64 c HN 0.580 nan 8.230 nan 0.000 0.469 65 G N 0.427 109.186 108.800 -0.068 0.000 2.469 65 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.220 65 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.220 65 G C 1.325 176.218 174.900 -0.011 0.000 1.136 65 G CA 1.214 46.300 45.100 -0.023 0.000 0.759 65 G HN 0.665 nan 8.290 nan 0.000 0.562 66 N N 0.716 119.391 118.700 -0.041 0.000 2.336 66 N HA 0.051 4.791 4.740 -0.000 0.000 0.189 66 N C -0.462 175.033 175.510 -0.026 0.000 1.113 66 N CA 0.165 53.202 53.050 -0.021 0.000 0.858 66 N CB 0.314 38.783 38.487 -0.029 0.000 0.970 66 N HN 0.345 nan 8.380 nan 0.000 0.471 67 N N 0.296 118.942 118.700 -0.091 0.000 2.653 67 N HA 0.244 4.984 4.740 -0.000 0.000 0.261 67 N C -1.060 174.388 175.510 -0.103 0.000 1.216 67 N CA -0.411 52.587 53.050 -0.087 0.000 0.784 67 N CB 1.476 39.753 38.487 -0.351 0.000 1.327 67 N HN -0.114 nan 8.380 nan 0.000 0.539 68 R N 0.889 121.470 120.500 0.134 0.000 2.664 68 R HA 0.636 4.976 4.340 -0.000 0.000 0.286 68 R C -1.247 175.262 176.300 0.349 0.000 0.967 68 R CA -1.113 55.095 56.100 0.181 0.000 0.933 68 R CB 1.942 32.274 30.300 0.053 0.000 1.146 68 R HN 0.195 nan 8.270 nan 0.000 0.468 69 L N 3.360 124.800 121.223 0.362 0.000 2.404 69 L HA 0.442 4.782 4.340 -0.000 0.000 0.272 69 L C -1.605 175.377 176.870 0.187 0.000 0.980 69 L CA -0.316 54.692 54.840 0.281 0.000 0.836 69 L CB 1.517 43.776 42.059 0.332 0.000 1.238 69 L HN 0.498 nan 8.230 nan 0.000 0.408 70 L N 6.011 127.292 121.223 0.097 0.000 2.313 70 L HA 0.726 5.066 4.340 -0.000 0.000 0.283 70 L C -0.814 176.089 176.870 0.055 0.000 1.013 70 L CA -0.881 54.002 54.840 0.070 0.000 0.816 70 L CB 1.877 43.943 42.059 0.012 0.000 1.236 70 L HN 0.311 nan 8.230 nan 0.000 0.419 71 V N 2.084 122.033 119.914 0.059 0.000 2.735 71 V HA 0.704 4.824 4.120 -0.000 0.000 0.310 71 V C -0.108 175.941 176.094 -0.075 0.000 1.061 71 V CA -0.575 61.685 62.300 -0.067 0.000 0.913 71 V CB 2.011 33.736 31.823 -0.163 0.000 1.005 71 V HN 0.837 nan 8.190 nan 0.000 0.428 72 A N 4.498 127.277 122.820 -0.069 0.000 2.273 72 A HA 0.850 5.170 4.320 -0.000 0.000 0.315 72 A C -1.055 176.595 177.584 0.110 0.000 1.256 72 A CA -0.287 51.817 52.037 0.112 0.000 0.851 72 A CB 0.259 19.362 19.000 0.171 0.000 1.172 72 A HN 0.605 nan 8.150 nan 0.000 0.508 73 F N 1.904 121.993 119.950 0.232 0.000 2.420 73 F HA 0.444 4.971 4.527 -0.000 0.000 0.342 73 F C 1.106 177.049 175.800 0.238 0.000 1.113 73 F CA -0.308 57.787 58.000 0.159 0.000 1.059 73 F CB 1.483 40.432 39.000 -0.085 0.000 1.128 73 F HN 0.529 nan 8.300 nan 0.000 0.475 74 R N 1.186 121.889 120.500 0.338 0.000 2.543 74 R HA 0.153 4.493 4.340 -0.000 0.000 0.277 74 R C 1.359 177.734 176.300 0.125 0.000 1.074 74 R CA 0.234 56.342 56.100 0.013 0.000 1.076 74 R CB 0.528 30.826 30.300 -0.004 0.000 0.993 74 R HN 1.006 nan 8.270 nan 0.000 0.459 75 G N 1.759 110.555 108.800 -0.005 0.000 2.470 75 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.220 75 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.220 75 G C 0.707 175.628 174.900 0.034 0.000 1.121 75 G CA 0.779 45.925 45.100 0.078 0.000 0.766 75 G HN 0.756 nan 8.290 nan 0.000 0.553 76 D N -0.204 120.195 120.400 -0.002 0.000 2.325 76 D HA 0.042 4.682 4.640 -0.000 0.000 0.225 76 D C 0.913 177.197 176.300 -0.026 0.000 1.096 76 D CA -0.160 53.825 54.000 -0.026 0.000 0.844 76 D CB -0.031 40.752 40.800 -0.029 0.000 0.925 76 D HN 0.126 nan 8.370 nan 0.000 0.513 77 K N -0.409 120.003 120.400 0.020 0.000 3.209 77 K HA -0.199 4.121 4.320 -0.000 0.000 0.289 77 K C 1.087 177.717 176.600 0.051 0.000 1.191 77 K CA 1.086 57.389 56.287 0.028 0.000 0.851 77 K CB -2.933 29.482 32.500 -0.142 0.000 1.242 77 K HN 0.487 nan 8.250 nan 0.000 0.480 78 S N -1.196 114.531 115.700 0.045 0.000 2.501 78 S HA 0.473 4.943 4.470 -0.000 0.000 0.220 78 S C 0.728 175.331 174.600 0.006 0.000 0.997 78 S CA 0.313 58.527 58.200 0.023 0.000 0.919 78 S CB 0.520 63.729 63.200 0.016 0.000 0.778 78 S HN 0.728 nan 8.310 nan 0.000 0.523 79 A N -0.077 122.743 122.820 0.000 0.000 2.597 79 A HA 0.834 5.154 4.320 -0.000 0.000 0.292 79 A C -1.174 176.262 177.584 -0.246 0.000 1.057 79 A CA -0.402 51.536 52.037 -0.166 0.000 0.674 79 A CB 0.668 19.521 19.000 -0.246 0.000 1.278 79 A HN 1.155 nan 8.150 nan 0.000 0.416 80 A N -0.032 122.464 122.820 -0.541 0.000 2.498 80 A HA 0.904 5.224 4.320 -0.000 0.000 0.298 80 A C -1.679 175.348 177.584 -0.929 0.000 1.075 80 A CA -0.459 51.228 52.037 -0.582 0.000 0.714 80 A CB 1.052 19.784 19.000 -0.446 0.000 1.299 80 A HN 1.285 nan 8.150 nan 0.000 0.407 81 Y N -0.384 119.795 120.300 -0.203 0.000 2.512 81 Y HA 0.676 5.226 4.550 -0.000 0.000 0.348 81 Y C 0.661 176.478 175.900 -0.137 0.000 0.990 81 Y CA -0.448 57.578 58.100 -0.124 0.000 1.033 81 Y CB 2.717 41.167 38.460 -0.018 0.000 1.259 81 Y HN 0.979 nan 8.280 nan 0.000 0.461 82 G N 1.323 110.188 108.800 0.108 0.000 2.563 82 G HA2 0.627 4.587 3.960 -0.000 0.000 0.302 82 G HA3 0.627 4.587 3.960 -0.000 0.000 0.302 82 G C -2.454 172.548 174.900 0.169 0.000 1.301 82 G CA -0.832 44.321 45.100 0.089 0.000 0.965 82 G HN 0.494 nan 8.290 nan 0.000 0.480 83 L N 0.433 121.662 121.223 0.009 0.000 2.406 83 L HA 0.565 4.905 4.340 -0.000 0.000 0.270 83 L C -0.292 176.500 176.870 -0.129 0.000 0.982 83 L CA -0.652 54.007 54.840 -0.301 0.000 0.843 83 L CB 1.922 43.692 42.059 -0.483 0.000 1.225 83 L HN 0.582 nan 8.230 nan 0.000 0.412 84 Q N 4.034 123.767 119.800 -0.113 0.000 2.314 84 Q HA 0.629 4.969 4.340 -0.000 0.000 0.259 84 Q C -1.669 174.308 176.000 -0.038 0.000 0.951 84 Q CA -0.667 55.157 55.803 0.036 0.000 0.909 84 Q CB 1.615 30.436 28.738 0.138 0.000 1.236 84 Q HN 0.625 nan 8.270 nan 0.000 0.444 85 V N 3.376 123.300 119.914 0.017 0.000 2.357 85 V HA 0.388 4.508 4.120 -0.000 0.000 0.284 85 V C -0.572 175.526 176.094 0.006 0.000 1.018 85 V CA -0.579 61.684 62.300 -0.060 0.000 0.841 85 V CB 1.599 33.373 31.823 -0.083 0.000 0.991 85 V HN 0.755 nan 8.190 nan 0.000 0.437 86 S N 6.211 121.886 115.700 -0.042 0.000 2.454 86 S HA 0.793 5.263 4.470 -0.000 0.000 0.306 86 S C -0.549 174.049 174.600 -0.004 0.000 1.100 86 S CA -0.538 57.671 58.200 0.015 0.000 1.087 86 S CB 1.352 64.574 63.200 0.036 0.000 1.019 86 S HN 0.515 nan 8.310 nan 0.000 0.480 87 L N 4.297 125.535 121.223 0.025 0.000 2.354 87 L HA 0.622 4.962 4.340 -0.000 0.000 0.269 87 L C -2.290 174.585 176.870 0.007 0.000 1.005 87 L CA -2.241 52.615 54.840 0.027 0.000 0.819 87 L CB 2.413 44.498 42.059 0.043 0.000 1.311 87 L HN 0.395 nan 8.230 nan 0.000 0.423 88 P HA 0.144 nan 4.420 nan 0.000 0.282 88 P C -0.890 176.373 177.300 -0.062 0.000 1.259 88 P CA -0.420 62.670 63.100 -0.016 0.000 0.826 88 P CB 1.246 32.951 31.700 0.009 0.000 1.064 89 D N -0.100 120.269 120.400 -0.052 0.000 2.325 89 D HA -0.008 4.632 4.640 -0.000 0.000 0.234 89 D C 0.300 176.549 176.300 -0.086 0.000 1.122 89 D CA -0.009 53.952 54.000 -0.066 0.000 0.850 89 D CB -0.250 40.523 40.800 -0.044 0.000 0.921 89 D HN 0.319 nan 8.370 nan 0.000 0.513 90 E N 1.395 121.532 120.200 -0.104 0.000 2.682 90 E HA -0.034 4.316 4.350 -0.000 0.000 0.274 90 E C -1.691 174.818 176.600 -0.151 0.000 1.425 90 E CA -0.571 55.760 56.400 -0.115 0.000 1.263 90 E CB -0.317 29.305 29.700 -0.130 0.000 0.949 90 E HN 0.241 nan 8.360 nan 0.000 0.533 91 P HA -0.199 nan 4.420 nan 0.000 0.268 91 P C -0.201 177.000 177.300 -0.165 0.000 1.189 91 P CA 0.549 63.581 63.100 -0.114 0.000 0.771 91 P CB 0.397 32.057 31.700 -0.066 0.000 0.822 92 A N 2.351 125.105 122.820 -0.109 0.000 2.093 92 A HA -0.259 4.061 4.320 -0.000 0.000 0.222 92 A C 1.967 179.471 177.584 -0.133 0.000 1.162 92 A CA 1.976 53.951 52.037 -0.104 0.000 0.655 92 A CB -1.018 17.944 19.000 -0.063 0.000 0.805 92 A HN 0.548 nan 8.150 nan 0.000 0.461 93 E N -0.376 119.737 120.200 -0.146 0.000 2.171 93 E HA -0.134 4.216 4.350 -0.000 0.000 0.197 93 E C 1.838 178.285 176.600 -0.256 0.000 0.997 93 E CA 1.161 57.483 56.400 -0.130 0.000 0.810 93 E CB -0.604 29.085 29.700 -0.019 0.000 0.738 93 E HN 0.430 nan 8.360 nan 0.000 0.467 94 V N 0.415 120.030 119.914 -0.500 0.000 2.594 94 V HA -0.281 3.839 4.120 -0.000 0.000 0.253 94 V C 2.125 178.078 176.094 -0.234 0.000 1.069 94 V CA 1.647 63.626 62.300 -0.535 0.000 1.082 94 V CB -0.466 31.047 31.823 -0.516 0.000 0.680 94 V HN 0.329 nan 8.190 nan 0.000 0.469 95 M N -0.878 118.622 119.600 -0.167 0.000 2.099 95 M HA -0.171 4.309 4.480 -0.000 0.000 0.262 95 M C 2.483 178.736 176.300 -0.079 0.000 1.067 95 M CA 1.694 56.937 55.300 -0.096 0.000 1.124 95 M CB -0.302 32.254 32.600 -0.072 0.000 1.353 95 M HN 0.329 nan 8.290 nan 0.000 0.410 96 Q N -0.550 119.205 119.800 -0.075 0.000 2.049 96 Q HA -0.039 4.301 4.340 -0.000 0.000 0.198 96 Q C 1.170 177.125 176.000 -0.075 0.000 0.971 96 Q CA 1.649 57.418 55.803 -0.055 0.000 0.833 96 Q CB -0.531 28.187 28.738 -0.034 0.000 0.896 96 Q HN 0.516 nan 8.270 nan 0.000 0.434 97 T N -1.582 112.931 114.554 -0.069 0.000 3.401 97 T HA 0.288 4.638 4.350 -0.000 0.000 0.341 97 T C -2.161 172.472 174.700 -0.111 0.000 1.674 97 T CA -1.697 60.344 62.100 -0.097 0.000 1.600 97 T CB 1.440 70.295 68.868 -0.021 0.000 0.974 97 T HN -0.086 nan 8.240 nan 0.000 0.672 98 P HA -0.182 nan 4.420 nan 0.000 0.216 98 P C 1.884 178.931 177.300 -0.422 0.000 1.150 98 P CA 1.290 64.190 63.100 -0.334 0.000 0.837 98 P CB 0.033 31.476 31.700 -0.427 0.000 0.786 99 S N 0.605 115.850 115.700 -0.758 0.000 2.419 99 S HA -0.199 4.271 4.470 -0.000 0.000 0.235 99 S C 2.138 176.698 174.600 -0.066 0.000 1.019 99 S CA 1.366 59.330 58.200 -0.394 0.000 0.982 99 S CB -1.091 61.908 63.200 -0.335 0.000 0.789 99 S HN 0.237 nan 8.310 nan 0.000 0.490 100 K N 0.037 120.393 120.400 -0.075 0.000 2.211 100 K HA -0.056 4.264 4.320 -0.000 0.000 0.203 100 K C 0.874 177.341 176.600 -0.222 0.000 1.050 100 K CA 1.100 57.310 56.287 -0.128 0.000 0.945 100 K CB -0.155 32.228 32.500 -0.196 0.000 0.732 100 K HN 0.555 nan 8.250 nan 0.000 0.451 101 Y N -0.106 120.146 120.300 -0.080 0.000 2.444 101 Y HA 0.375 4.925 4.550 -0.000 0.000 0.249 101 Y C 0.607 176.464 175.900 -0.072 0.000 1.134 101 Y CA -0.349 57.715 58.100 -0.060 0.000 1.261 101 Y CB 0.353 38.777 38.460 -0.061 0.000 1.143 101 Y HN 0.007 nan 8.280 nan 0.000 0.523 102 A N 0.500 123.342 122.820 0.036 0.000 2.445 102 A HA 0.462 4.782 4.320 -0.000 0.000 0.242 102 A C 0.257 177.669 177.584 -0.287 0.000 1.075 102 A CA 0.254 52.210 52.037 -0.135 0.000 0.777 102 A CB 0.021 18.911 19.000 -0.182 0.000 1.013 102 A HN 0.170 nan 8.150 nan 0.000 0.493 103 T N 1.846 116.198 114.554 -0.336 0.000 2.807 103 T HA 0.560 4.909 4.350 -0.000 0.000 0.279 103 T C -1.305 173.167 174.700 -0.380 0.000 0.993 103 T CA 0.146 62.105 62.100 -0.234 0.000 0.970 103 T CB 0.461 69.284 68.868 -0.076 0.000 0.950 103 T HN 0.404 nan 8.240 nan 0.000 0.441 104 Y N 1.714 121.989 120.300 -0.042 0.000 2.364 104 Y HA 0.653 5.203 4.550 -0.000 0.000 0.340 104 Y C 0.486 176.217 175.900 -0.283 0.000 0.975 104 Y CA -1.138 56.839 58.100 -0.205 0.000 1.089 104 Y CB 1.485 39.803 38.460 -0.236 0.000 1.192 104 Y HN 0.393 nan 8.280 nan 0.000 0.454 105 R N 2.782 123.109 120.500 -0.288 0.000 2.561 105 R HA 0.476 4.815 4.340 -0.000 0.000 0.297 105 R C -2.119 173.839 176.300 -0.570 0.000 0.969 105 R CA -0.675 55.220 56.100 -0.342 0.000 0.879 105 R CB 1.138 31.258 30.300 -0.299 0.000 1.178 105 R HN 0.785 nan 8.270 nan 0.000 0.445 106 W N 3.713 124.832 121.300 -0.301 0.000 2.520 106 W HA 0.423 5.083 4.660 -0.000 0.000 0.323 106 W C -0.820 175.452 176.519 -0.413 0.000 1.062 106 W CA -0.401 56.788 57.345 -0.260 0.000 1.215 106 W CB 1.090 30.471 29.460 -0.131 0.000 1.340 106 W HN 0.420 nan 8.180 nan 0.000 0.516 107 Y N 0.694 121.082 120.300 0.147 0.000 2.446 107 Y HA 0.546 5.096 4.550 -0.000 0.000 0.345 107 Y C 1.011 176.867 175.900 -0.073 0.000 0.984 107 Y CA -0.437 57.629 58.100 -0.058 0.000 1.058 107 Y CB 2.335 40.627 38.460 -0.280 0.000 1.220 107 Y HN 0.765 nan 8.280 nan 0.000 0.455 108 G N 0.972 109.789 108.800 0.028 0.000 2.176 108 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.253 108 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.253 108 G C 0.046 175.034 174.900 0.147 0.000 0.979 108 G CA 0.073 45.162 45.100 -0.019 0.000 0.641 108 G HN 0.660 nan 8.290 nan 0.000 0.530 109 E N -0.544 119.729 120.200 0.122 0.000 2.246 109 E HA -0.143 4.207 4.350 -0.000 0.000 0.211 109 E C -1.522 175.114 176.600 0.059 0.000 1.278 109 E CA 1.238 57.675 56.400 0.063 0.000 0.694 109 E CB -1.126 28.595 29.700 0.035 0.000 1.166 109 E HN 0.701 nan 8.360 nan 0.000 0.370 110 P HA 0.084 nan 4.420 nan 0.000 0.272 110 P C 0.259 177.323 177.300 -0.393 0.000 1.223 110 P CA -0.129 62.749 63.100 -0.369 0.000 0.784 110 P CB 0.854 32.348 31.700 -0.344 0.000 0.923 111 S N 1.505 116.953 115.700 -0.420 0.000 2.686 111 S HA 0.261 4.731 4.470 -0.000 0.000 0.270 111 S C 1.456 175.853 174.600 -0.338 0.000 1.194 111 S CA -0.699 57.316 58.200 -0.308 0.000 0.990 111 S CB 0.906 63.972 63.200 -0.223 0.000 1.029 111 S HN 0.506 nan 8.310 nan 0.000 0.560 112 R N 0.281 120.623 120.500 -0.262 0.000 2.096 112 R HA -0.170 4.170 4.340 -0.000 0.000 0.240 112 R C 2.371 178.533 176.300 -0.230 0.000 1.139 112 R CA 2.046 57.998 56.100 -0.246 0.000 0.952 112 R CB -0.563 29.633 30.300 -0.175 0.000 0.854 112 R HN 0.803 nan 8.270 nan 0.000 0.436 113 Q N -0.560 119.118 119.800 -0.204 0.000 2.119 113 Q HA -0.094 4.246 4.340 -0.000 0.000 0.201 113 Q C 2.129 177.979 176.000 -0.250 0.000 0.972 113 Q CA 1.433 57.124 55.803 -0.188 0.000 0.847 113 Q CB 0.218 28.868 28.738 -0.147 0.000 0.903 113 Q HN 0.223 nan 8.270 nan 0.000 0.433 114 V N 0.720 120.432 119.914 -0.335 0.000 2.358 114 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 114 V C 2.112 178.053 176.094 -0.254 0.000 1.047 114 V CA 1.656 63.716 62.300 -0.400 0.000 1.035 114 V CB -0.440 31.032 31.823 -0.585 0.000 0.658 114 V HN 0.284 nan 8.190 nan 0.000 0.452 115 R N 0.003 120.316 120.500 -0.311 0.000 2.091 115 R HA -0.239 4.101 4.340 -0.000 0.000 0.238 115 R C 2.393 178.664 176.300 -0.049 0.000 1.136 115 R CA 1.982 57.904 56.100 -0.297 0.000 0.959 115 R CB -0.368 29.509 30.300 -0.704 0.000 0.856 115 R HN 0.655 nan 8.270 nan 0.000 0.437 116 E N 1.022 121.149 120.200 -0.121 0.000 2.077 116 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 116 E C 2.002 178.572 176.600 -0.050 0.000 0.989 116 E CA 0.925 57.283 56.400 -0.070 0.000 0.800 116 E CB -0.008 29.637 29.700 -0.092 0.000 0.746 116 E HN 0.299 nan 8.360 nan 0.000 0.452 117 L N 0.542 121.711 121.223 -0.091 0.000 2.042 117 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 117 L C 2.605 179.454 176.870 -0.035 0.000 1.076 117 L CA 1.012 55.801 54.840 -0.086 0.000 0.749 117 L CB -0.304 41.651 42.059 -0.173 0.000 0.893 117 L HN 0.305 nan 8.230 nan 0.000 0.432 118 L N -1.518 119.711 121.223 0.009 0.000 2.056 118 L HA -0.215 4.125 4.340 -0.000 0.000 0.207 118 L C 2.667 179.544 176.870 0.012 0.000 1.078 118 L CA 0.816 55.684 54.840 0.046 0.000 0.749 118 L CB -0.359 41.796 42.059 0.161 0.000 0.901 118 L HN 0.303 nan 8.230 nan 0.000 0.433 119 M N -0.244 119.386 119.600 0.049 0.000 2.229 119 M HA -0.189 4.291 4.480 -0.000 0.000 0.264 119 M C 2.257 178.525 176.300 -0.054 0.000 1.063 119 M CA 1.536 56.830 55.300 -0.011 0.000 1.114 119 M CB -0.779 31.840 32.600 0.030 0.000 1.387 119 M HN 0.056 nan 8.290 nan 0.000 0.420 120 K N 0.364 120.747 120.400 -0.028 0.000 2.097 120 K HA -0.188 4.132 4.320 -0.000 0.000 0.205 120 K C 1.993 178.567 176.600 -0.044 0.000 1.050 120 K CA 1.386 57.658 56.287 -0.025 0.000 0.938 120 K CB -0.156 32.334 32.500 -0.015 0.000 0.718 120 K HN 0.089 nan 8.250 nan 0.000 0.442 121 Q N 0.143 119.914 119.800 -0.049 0.000 2.050 121 Q HA -0.104 4.236 4.340 -0.000 0.000 0.202 121 Q C 1.900 177.836 176.000 -0.107 0.000 0.980 121 Q CA 1.636 57.409 55.803 -0.050 0.000 0.840 121 Q CB -0.418 28.302 28.738 -0.029 0.000 0.898 121 Q HN 0.358 nan 8.270 nan 0.000 0.424 122 L N 0.800 121.909 121.223 -0.190 0.000 2.017 122 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 122 L C 1.448 178.033 176.870 -0.474 0.000 1.073 122 L CA 2.011 56.617 54.840 -0.389 0.000 0.745 122 L CB -0.508 41.225 42.059 -0.544 0.000 0.894 122 L HN 0.262 nan 8.230 nan 0.000 0.432 123 E N -0.806 119.193 120.200 -0.335 0.000 2.515 123 E HA -0.114 4.236 4.350 -0.000 0.000 0.201 123 E C 1.911 178.529 176.600 0.031 0.000 1.071 123 E CA 0.754 57.091 56.400 -0.106 0.000 0.880 123 E CB -0.186 29.550 29.700 0.061 0.000 0.828 123 E HN 0.717 nan 8.360 nan 0.000 0.540 124 S N 0.349 116.038 115.700 -0.018 0.000 2.558 124 S HA -0.075 4.395 4.470 -0.000 0.000 0.217 124 S C 0.749 175.377 174.600 0.046 0.000 0.975 124 S CA -0.230 57.984 58.200 0.024 0.000 0.912 124 S CB 0.118 63.323 63.200 0.008 0.000 0.776 124 S HN 0.070 nan 8.310 nan 0.000 0.526 125 D N 3.089 123.517 120.400 0.047 0.000 2.371 125 D HA 0.229 4.869 4.640 -0.000 0.000 0.256 125 D C -1.691 174.698 176.300 0.147 0.000 1.193 125 D CA -2.087 51.966 54.000 0.088 0.000 0.881 125 D CB 1.426 42.281 40.800 0.092 0.000 1.143 125 D HN 0.011 nan 8.370 nan 0.000 0.473 126 P HA -0.121 nan 4.420 nan 0.000 0.218 126 P C 0.519 177.888 177.300 0.115 0.000 1.146 126 P CA 0.973 64.132 63.100 0.098 0.000 0.820 126 P CB 0.232 31.971 31.700 0.066 0.000 0.778 127 N N -2.343 116.440 118.700 0.138 0.000 2.336 127 N HA -0.046 4.694 4.740 -0.000 0.000 0.189 127 N C 1.237 176.857 175.510 0.184 0.000 1.113 127 N CA 0.124 53.251 53.050 0.128 0.000 0.858 127 N CB -0.343 38.206 38.487 0.104 0.000 0.970 127 N HN 0.385 nan 8.380 nan 0.000 0.471 128 W N 1.507 122.825 121.300 0.030 0.000 2.595 128 W HA 0.025 4.685 4.660 0.000 0.000 0.257 128 W C -0.118 176.429 176.519 0.046 0.000 1.267 128 W CA 0.683 58.053 57.345 0.042 0.000 1.300 128 W CB 0.422 29.913 29.460 0.052 0.000 1.120 128 W HN -0.160 nan 8.180 nan 0.000 0.618 129 K N -0.690 119.730 120.400 0.034 0.000 2.533 129 K HA 0.632 4.952 4.320 -0.000 0.000 0.284 129 K C -0.346 176.251 176.600 -0.005 0.000 1.025 129 K CA 0.203 56.464 56.287 -0.044 0.000 0.900 129 K CB 1.045 33.556 32.500 0.018 0.000 1.519 129 K HN -0.173 nan 8.250 nan 0.000 0.432 130 L N 0.000 121.214 121.223 -0.015 0.000 2.949 130 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 130 L CA 0.000 nan 54.840 nan 0.000 0.813 130 L CB 0.000 nan 42.059 nan 0.000 0.961 130 L HN 0.000 nan 8.230 nan 0.000 0.502