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 2qca_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.609 176.600 0.014 0.000 0.988 1 K CA 0.000 56.294 56.287 0.011 0.000 0.838 1 K CB 0.000 32.507 32.500 0.011 0.000 1.064 2 E N 2.531 122.740 120.200 0.015 0.000 2.415 2 E HA -0.003 4.340 4.350 -0.011 0.000 0.260 2 E C 0.019 176.633 176.600 0.024 0.000 1.016 2 E CA 0.204 56.615 56.400 0.019 0.000 0.924 2 E CB 0.617 30.327 29.700 0.017 0.000 0.961 2 E HN 0.454 nan 8.360 nan 0.000 0.459 3 T N 1.503 116.075 114.554 0.029 0.000 2.860 3 T HA 0.304 4.648 4.350 -0.011 0.000 0.299 3 T C 1.266 175.993 174.700 0.046 0.000 1.045 3 T CA -0.236 61.884 62.100 0.033 0.000 1.071 3 T CB 1.621 70.507 68.868 0.031 0.000 0.985 3 T HN 0.487 nan 8.240 nan 0.000 0.537 4 A N 1.619 124.468 122.820 0.048 0.000 1.940 4 A HA 0.133 4.446 4.320 -0.011 0.000 0.219 4 A C 2.653 180.299 177.584 0.103 0.000 1.176 4 A CA 1.877 53.957 52.037 0.072 0.000 0.631 4 A CB -1.541 17.493 19.000 0.056 0.000 0.814 4 A HN 1.261 nan 8.150 nan 0.000 0.446 5 A N -0.111 122.751 122.820 0.069 0.000 1.877 5 A HA 0.124 4.438 4.320 -0.011 0.000 0.216 5 A C 2.515 180.181 177.584 0.137 0.000 1.186 5 A CA 2.212 54.296 52.037 0.079 0.000 0.620 5 A CB -1.042 17.976 19.000 0.030 0.000 0.822 5 A HN 1.101 nan 8.150 nan 0.000 0.443 6 A N -0.460 122.417 122.820 0.095 0.000 1.930 6 A HA -0.135 4.178 4.320 -0.011 0.000 0.217 6 A C 2.113 179.750 177.584 0.088 0.000 1.175 6 A CA 1.941 54.030 52.037 0.086 0.000 0.627 6 A CB -0.413 18.618 19.000 0.052 0.000 0.815 6 A HN 0.566 nan 8.150 nan 0.000 0.443 7 K N -1.457 118.996 120.400 0.089 0.000 2.148 7 K HA -0.133 4.180 4.320 -0.011 0.000 0.204 7 K C 1.719 178.361 176.600 0.070 0.000 1.050 7 K CA 1.407 57.728 56.287 0.057 0.000 0.942 7 K CB -0.318 32.216 32.500 0.056 0.000 0.724 7 K HN 0.412 nan 8.250 nan 0.000 0.446 8 F N 2.148 122.129 119.950 0.051 0.000 2.102 8 F HA -0.179 4.341 4.527 -0.011 0.000 0.298 8 F C 1.794 177.647 175.800 0.088 0.000 1.105 8 F CA 1.798 59.878 58.000 0.133 0.000 1.239 8 F CB 0.007 39.091 39.000 0.141 0.000 0.991 8 F HN 0.115 nan 8.300 nan 0.000 0.474 9 E N -0.153 120.169 120.200 0.202 0.000 2.072 9 E HA -0.250 4.093 4.350 -0.011 0.000 0.191 9 E C 2.310 178.893 176.600 -0.028 0.000 0.985 9 E CA 1.147 57.611 56.400 0.107 0.000 0.801 9 E CB -0.293 29.492 29.700 0.142 0.000 0.750 9 E HN 0.401 nan 8.360 nan 0.000 0.452 10 R N 1.027 121.502 120.500 -0.041 0.000 2.092 10 R HA -0.149 4.184 4.340 -0.011 0.000 0.231 10 R C 2.038 178.249 176.300 -0.149 0.000 1.119 10 R CA 1.414 57.478 56.100 -0.061 0.000 0.970 10 R CB 0.093 30.365 30.300 -0.046 0.000 0.864 10 R HN 0.192 nan 8.270 nan 0.000 0.440 11 Q N -1.423 118.161 119.800 -0.361 0.000 2.269 11 Q HA -0.065 4.268 4.340 -0.011 0.000 0.201 11 Q C 0.909 176.283 176.000 -1.044 0.000 0.946 11 Q CA 0.803 56.182 55.803 -0.706 0.000 0.877 11 Q CB 0.440 28.580 28.738 -0.998 0.000 0.963 11 Q HN 0.570 nan 8.270 nan 0.000 0.472 12 H N -2.047 116.692 119.070 -0.551 0.000 3.440 12 H HA 0.254 4.804 4.556 -0.011 0.000 0.259 12 H C 0.106 175.262 175.328 -0.286 0.000 1.120 12 H CA 0.025 55.657 56.048 -0.693 0.000 1.191 12 H CB 0.936 30.076 29.762 -1.037 0.000 1.537 12 H HN 0.083 nan 8.280 nan 0.000 0.547 13 M N 1.394 120.983 119.600 -0.019 0.000 2.238 13 M HA 0.216 4.689 4.480 -0.011 0.000 0.350 13 M C -0.526 175.844 176.300 0.117 0.000 1.138 13 M CA -0.239 55.102 55.300 0.070 0.000 1.040 13 M CB 1.638 34.293 32.600 0.091 0.000 1.639 13 M HN -0.035 nan 8.290 nan 0.000 0.451 14 D N 1.399 121.837 120.400 0.063 0.000 2.405 14 D HA 0.198 4.832 4.640 -0.011 0.000 0.264 14 D C 0.650 177.019 176.300 0.115 0.000 1.240 14 D CA -0.099 53.943 54.000 0.069 0.000 0.893 14 D CB 0.825 41.663 40.800 0.064 0.000 1.198 14 D HN 0.580 nan 8.370 nan 0.000 0.514 15 S N 0.470 116.228 115.700 0.097 0.000 2.561 15 S HA -0.105 4.359 4.470 -0.011 0.000 0.225 15 S C 1.683 176.339 174.600 0.094 0.000 0.977 15 S CA 0.711 58.971 58.200 0.100 0.000 0.926 15 S CB -0.170 63.076 63.200 0.077 0.000 0.769 15 S HN 0.274 nan 8.310 nan 0.000 0.533 16 S N -0.064 115.692 115.700 0.093 0.000 2.527 16 S HA 0.151 4.614 4.470 -0.011 0.000 0.222 16 S C 0.623 175.260 174.600 0.061 0.000 0.985 16 S CA 0.306 58.545 58.200 0.065 0.000 0.921 16 S CB -0.280 62.949 63.200 0.049 0.000 0.772 16 S HN 0.484 nan 8.310 nan 0.000 0.529 17 T N 0.547 115.155 114.554 0.091 0.000 2.903 17 T HA 0.494 4.837 4.350 -0.011 0.000 0.299 17 T C 0.736 175.418 174.700 -0.030 0.000 1.093 17 T CA -0.044 62.064 62.100 0.013 0.000 1.002 17 T CB 1.855 70.710 68.868 -0.023 0.000 1.127 17 T HN 0.196 nan 8.240 nan 0.000 0.488 18 S N 1.857 117.489 115.700 -0.112 0.000 2.496 18 S HA 0.589 5.052 4.470 -0.011 0.000 0.224 18 S C 0.726 175.138 174.600 -0.312 0.000 0.996 18 S CA 0.313 58.444 58.200 -0.116 0.000 0.927 18 S CB -0.043 63.111 63.200 -0.077 0.000 0.774 18 S HN 1.201 nan 8.310 nan 0.000 0.524 19 A N 0.117 122.581 122.820 -0.593 0.000 2.566 19 A HA 0.758 5.071 4.320 -0.011 0.000 0.290 19 A C -0.828 176.252 177.584 -0.841 0.000 1.071 19 A CA -0.531 51.013 52.037 -0.821 0.000 0.658 19 A CB 0.071 18.848 19.000 -0.373 0.000 1.285 19 A HN 0.988 nan 8.150 nan 0.000 0.427 20 A N 0.636 122.968 122.820 -0.813 0.000 2.491 20 A HA 0.495 4.808 4.320 -0.011 0.000 0.261 20 A C 1.258 178.636 177.584 -0.344 0.000 1.101 20 A CA 0.535 52.110 52.037 -0.769 0.000 0.772 20 A CB -0.345 18.214 19.000 -0.736 0.000 1.043 20 A HN 2.019 nan 8.150 nan 0.000 0.501 21 S N 1.519 117.100 115.700 -0.198 0.000 2.478 21 S HA 0.144 4.607 4.470 -0.011 0.000 0.222 21 S C 0.822 175.394 174.600 -0.045 0.000 1.008 21 S CA 0.575 58.715 58.200 -0.101 0.000 0.928 21 S CB -0.356 62.807 63.200 -0.061 0.000 0.781 21 S HN 1.484 nan 8.310 nan 0.000 0.518 22 S N 0.764 116.464 115.700 0.000 0.000 2.632 22 S HA 0.568 5.031 4.470 -0.011 0.000 0.289 22 S C 0.676 175.309 174.600 0.056 0.000 1.115 22 S CA -0.084 58.131 58.200 0.025 0.000 0.889 22 S CB 1.463 64.684 63.200 0.034 0.000 1.116 22 S HN 0.336 nan 8.310 nan 0.000 0.486 23 S N 0.705 116.432 115.700 0.046 0.000 2.507 23 S HA -0.141 4.322 4.470 -0.011 0.000 0.235 23 S C 1.043 175.693 174.600 0.083 0.000 0.988 23 S CA 1.079 59.315 58.200 0.059 0.000 0.944 23 S CB -1.018 62.206 63.200 0.041 0.000 0.762 23 S HN 0.894 nan 8.310 nan 0.000 0.526 24 N N 0.198 118.945 118.700 0.078 0.000 2.336 24 N HA 0.010 4.744 4.740 -0.011 0.000 0.189 24 N C 0.967 176.522 175.510 0.075 0.000 1.113 24 N CA -0.161 52.930 53.050 0.068 0.000 0.858 24 N CB -0.911 37.598 38.487 0.036 0.000 0.970 24 N HN 0.525 nan 8.380 nan 0.000 0.471 25 Y N 0.775 121.060 120.300 -0.024 0.000 2.128 25 Y HA -0.276 4.267 4.550 -0.011 0.000 0.284 25 Y C 1.896 177.748 175.900 -0.080 0.000 1.154 25 Y CA 1.720 59.782 58.100 -0.063 0.000 1.149 25 Y CB -0.469 37.952 38.460 -0.065 0.000 0.976 25 Y HN 0.182 nan 8.280 nan 0.000 0.505 26 c N 0.811 119.473 118.600 0.102 0.000 2.440 26 c HA -0.159 4.404 4.570 -0.011 0.000 0.278 26 c C 2.493 176.531 174.090 -0.087 0.000 1.295 26 c CA 1.182 57.505 56.329 -0.010 0.000 1.738 26 c CB -1.330 41.264 42.510 0.140 0.000 1.987 26 c HN 0.635 nan 8.230 nan 0.000 0.492 27 N N 0.798 119.520 118.700 0.037 0.000 2.120 27 N HA -0.140 4.593 4.740 -0.011 0.000 0.188 27 N C 1.783 177.266 175.510 -0.046 0.000 1.024 27 N CA 1.358 54.450 53.050 0.069 0.000 0.852 27 N CB -0.460 38.080 38.487 0.088 0.000 1.003 27 N HN 0.665 nan 8.380 nan 0.000 0.424 28 Q N -0.451 119.275 119.800 -0.124 0.000 2.083 28 Q HA 0.106 4.439 4.340 -0.011 0.000 0.198 28 Q C 1.888 177.735 176.000 -0.255 0.000 0.969 28 Q CA 0.879 56.583 55.803 -0.166 0.000 0.838 28 Q CB 0.047 28.679 28.738 -0.176 0.000 0.900 28 Q HN 0.273 nan 8.270 nan 0.000 0.436 29 M N -0.419 118.916 119.600 -0.441 0.000 2.288 29 M HA -0.015 4.458 4.480 -0.011 0.000 0.266 29 M C 1.950 178.100 176.300 -0.249 0.000 1.072 29 M CA 1.029 56.015 55.300 -0.523 0.000 1.132 29 M CB -0.364 31.549 32.600 -1.145 0.000 1.386 29 M HN 0.311 nan 8.290 nan 0.000 0.432 30 M N -0.113 119.364 119.600 -0.206 0.000 2.159 30 M HA -0.175 4.298 4.480 -0.011 0.000 0.263 30 M C 2.059 178.309 176.300 -0.083 0.000 1.063 30 M CA 1.495 56.700 55.300 -0.159 0.000 1.110 30 M CB -1.190 31.137 32.600 -0.454 0.000 1.374 30 M HN 0.209 nan 8.290 nan 0.000 0.411 31 K N 0.443 120.801 120.400 -0.069 0.000 2.062 31 K HA -0.095 4.218 4.320 -0.011 0.000 0.205 31 K C 2.147 178.720 176.600 -0.045 0.000 1.051 31 K CA 1.712 57.982 56.287 -0.029 0.000 0.941 31 K CB 0.037 32.526 32.500 -0.019 0.000 0.719 31 K HN 0.329 nan 8.250 nan 0.000 0.440 32 S N -0.043 115.608 115.700 -0.082 0.000 2.436 32 S HA 0.003 4.467 4.470 -0.011 0.000 0.228 32 S C 1.537 176.101 174.600 -0.060 0.000 1.014 32 S CA 0.230 58.385 58.200 -0.076 0.000 0.950 32 S CB -0.051 63.085 63.200 -0.106 0.000 0.784 32 S HN 0.188 nan 8.310 nan 0.000 0.504 33 R N 1.399 121.866 120.500 -0.056 0.000 2.320 33 R HA 0.257 4.590 4.340 -0.011 0.000 0.211 33 R C -0.132 176.149 176.300 -0.032 0.000 0.931 33 R CA 0.169 56.251 56.100 -0.030 0.000 1.071 33 R CB -1.293 29.019 30.300 0.020 0.000 1.025 33 R HN 0.472 nan 8.270 nan 0.000 0.495 34 N N -0.124 118.561 118.700 -0.026 0.000 2.815 34 N HA -0.141 4.592 4.740 -0.011 0.000 0.248 34 N C -0.051 175.452 175.510 -0.013 0.000 1.110 34 N CA 0.433 53.476 53.050 -0.013 0.000 0.699 34 N CB -1.454 37.025 38.487 -0.013 0.000 1.040 34 N HN 0.241 nan 8.380 nan 0.000 0.555 35 L N -0.977 120.235 121.223 -0.018 0.000 2.667 35 L HA 0.206 4.540 4.340 -0.011 0.000 0.232 35 L C 1.358 178.249 176.870 0.035 0.000 1.138 35 L CA 1.025 55.849 54.840 -0.027 0.000 0.921 35 L CB 0.113 42.117 42.059 -0.090 0.000 1.180 35 L HN 0.368 nan 8.230 nan 0.000 0.487 36 T N -5.330 109.270 114.554 0.077 0.000 3.200 36 T HA 0.094 4.437 4.350 -0.011 0.000 0.284 36 T C 1.248 176.072 174.700 0.207 0.000 1.009 36 T CA -0.355 61.845 62.100 0.166 0.000 0.907 36 T CB 0.503 69.492 68.868 0.202 0.000 1.120 36 T HN -0.063 nan 8.240 nan 0.000 0.534 37 K N 1.999 122.477 120.400 0.130 0.000 2.116 37 K HA 0.035 4.348 4.320 -0.011 0.000 0.203 37 K C 1.317 178.016 176.600 0.164 0.000 1.052 37 K CA 1.467 57.845 56.287 0.151 0.000 0.952 37 K CB -0.192 32.354 32.500 0.077 0.000 0.729 37 K HN 0.181 nan 8.250 nan 0.000 0.446 38 D N 0.303 120.725 120.400 0.037 0.000 2.240 38 D HA 0.008 4.641 4.640 -0.011 0.000 0.206 38 D C 0.431 176.487 176.300 -0.407 0.000 0.963 38 D CA 0.694 54.642 54.000 -0.087 0.000 0.863 38 D CB 0.253 41.005 40.800 -0.080 0.000 0.973 38 D HN 0.393 nan 8.370 nan 0.000 0.501 39 R N -1.259 119.028 120.500 -0.354 0.000 2.741 39 R HA 0.325 4.658 4.340 -0.011 0.000 0.276 39 R C -1.529 174.759 176.300 -0.020 0.000 1.028 39 R CA -0.734 55.070 56.100 -0.494 0.000 0.865 39 R CB 0.258 30.382 30.300 -0.293 0.000 1.268 39 R HN -0.134 nan 8.270 nan 0.000 0.475 40 c N 1.949 120.604 118.600 0.092 0.000 2.540 40 c HA 0.240 4.804 4.570 -0.011 0.000 0.377 40 c C 0.638 174.815 174.090 0.145 0.000 1.274 40 c CA -0.274 56.165 56.329 0.184 0.000 1.718 40 c CB -0.592 41.992 42.510 0.122 0.000 2.391 40 c HN 0.635 nan 8.230 nan 0.000 0.565 41 K N 5.071 125.583 120.400 0.187 0.000 2.416 41 K HA 0.085 4.398 4.320 -0.011 0.000 0.283 41 K C -1.465 175.255 176.600 0.200 0.000 1.037 41 K CA -0.828 55.535 56.287 0.127 0.000 0.995 41 K CB 0.825 33.363 32.500 0.062 0.000 0.938 41 K HN 0.341 nan 8.250 nan 0.000 0.475 42 P HA -0.094 nan 4.420 nan 0.000 0.217 42 P C -0.508 176.892 177.300 0.167 0.000 1.151 42 P CA 0.589 63.762 63.100 0.121 0.000 0.828 42 P CB 0.321 32.061 31.700 0.067 0.000 0.788 43 V N -0.802 119.189 119.914 0.129 0.000 2.851 43 V HA 0.478 4.591 4.120 -0.011 0.000 0.307 43 V C -0.926 175.177 176.094 0.016 0.000 1.129 43 V CA -0.648 61.709 62.300 0.095 0.000 0.932 43 V CB 2.076 33.943 31.823 0.074 0.000 1.024 43 V HN -0.070 nan 8.190 nan 0.000 0.426 44 N N 1.131 119.793 118.700 -0.064 0.000 2.455 44 N HA 0.561 5.294 4.740 -0.011 0.000 0.285 44 N C -1.124 174.175 175.510 -0.352 0.000 1.080 44 N CA -0.232 52.680 53.050 -0.230 0.000 0.932 44 N CB 2.234 40.509 38.487 -0.352 0.000 1.610 44 N HN 0.663 nan 8.380 nan 0.000 0.493 45 T N 2.953 117.187 114.554 -0.534 0.000 2.795 45 T HA 0.473 4.816 4.350 -0.011 0.000 0.282 45 T C -0.762 173.535 174.700 -0.672 0.000 0.980 45 T CA -0.068 61.653 62.100 -0.632 0.000 1.012 45 T CB 0.167 68.371 68.868 -1.107 0.000 0.936 45 T HN 0.238 nan 8.240 nan 0.000 0.457 46 F N 1.724 121.519 119.950 -0.258 0.000 2.422 46 F HA 0.574 5.094 4.527 -0.012 0.000 0.333 46 F C 0.095 175.678 175.800 -0.361 0.000 1.095 46 F CA -0.927 56.915 58.000 -0.262 0.000 1.038 46 F CB 1.399 40.306 39.000 -0.156 0.000 1.156 46 F HN 0.169 nan 8.300 nan 0.000 0.483 47 V N 3.154 122.975 119.914 -0.154 0.000 2.448 47 V HA 0.255 4.369 4.120 -0.011 0.000 0.295 47 V C -0.280 175.676 176.094 -0.230 0.000 1.025 47 V CA -0.842 61.381 62.300 -0.128 0.000 0.859 47 V CB 1.274 33.131 31.823 0.058 0.000 0.988 47 V HN 0.652 nan 8.190 nan 0.000 0.431 48 H N 4.016 123.134 119.070 0.079 0.000 2.483 48 H HA 0.496 5.045 4.556 -0.012 0.000 0.224 48 H C -0.294 175.062 175.328 0.046 0.000 1.690 48 H CA -0.180 55.897 56.048 0.048 0.000 1.217 48 H CB 0.425 30.185 29.762 -0.003 0.000 1.619 48 H HN 0.633 nan 8.280 nan 0.000 0.528 49 E N 0.651 120.923 120.200 0.121 0.000 2.433 49 E HA 0.213 4.556 4.350 -0.011 0.000 0.273 49 E C -0.046 176.606 176.600 0.087 0.000 0.950 49 E CA -0.765 55.694 56.400 0.098 0.000 0.796 49 E CB 1.992 31.745 29.700 0.089 0.000 1.330 49 E HN 0.343 nan 8.360 nan 0.000 0.455 50 S N 0.120 115.863 115.700 0.072 0.000 2.584 50 S HA 0.049 4.513 4.470 -0.011 0.000 0.270 50 S C 1.198 175.842 174.600 0.074 0.000 1.346 50 S CA -0.520 57.720 58.200 0.066 0.000 1.018 50 S CB 0.629 63.860 63.200 0.052 0.000 0.899 50 S HN 0.514 nan 8.310 nan 0.000 0.542 51 L N 2.215 123.482 121.223 0.073 0.000 2.042 51 L HA 0.008 4.341 4.340 -0.011 0.000 0.210 51 L C 2.640 179.545 176.870 0.058 0.000 1.076 51 L CA 2.427 57.315 54.840 0.081 0.000 0.749 51 L CB -1.589 40.514 42.059 0.075 0.000 0.893 51 L HN 0.966 nan 8.230 nan 0.000 0.432 52 A N -1.156 121.691 122.820 0.044 0.000 1.933 52 A HA -0.226 4.088 4.320 -0.011 0.000 0.218 52 A C 1.985 179.586 177.584 0.028 0.000 1.175 52 A CA 1.880 53.935 52.037 0.030 0.000 0.628 52 A CB -0.779 18.237 19.000 0.027 0.000 0.814 52 A HN 0.501 nan 8.150 nan 0.000 0.444 53 D N -0.674 119.749 120.400 0.039 0.000 2.178 53 D HA -0.063 4.570 4.640 -0.011 0.000 0.202 53 D C 1.955 178.277 176.300 0.036 0.000 0.974 53 D CA 1.158 55.182 54.000 0.040 0.000 0.841 53 D CB -0.072 40.758 40.800 0.050 0.000 0.953 53 D HN 0.222 nan 8.370 nan 0.000 0.478 54 V N 0.356 120.301 119.914 0.052 0.000 2.407 54 V HA -0.184 3.929 4.120 -0.011 0.000 0.245 54 V C 2.260 178.343 176.094 -0.019 0.000 1.041 54 V CA 1.313 63.645 62.300 0.054 0.000 1.040 54 V CB -0.466 31.445 31.823 0.147 0.000 0.671 54 V HN 0.174 nan 8.190 nan 0.000 0.455 55 Q N 0.171 119.956 119.800 -0.024 0.000 2.181 55 Q HA -0.154 4.180 4.340 -0.011 0.000 0.205 55 Q C 2.288 178.235 176.000 -0.089 0.000 0.980 55 Q CA 1.620 57.375 55.803 -0.081 0.000 0.862 55 Q CB -0.397 28.312 28.738 -0.047 0.000 0.905 55 Q HN 0.671 nan 8.270 nan 0.000 0.429 56 A N 0.225 123.015 122.820 -0.050 0.000 2.121 56 A HA -0.076 4.237 4.320 -0.011 0.000 0.218 56 A C 2.150 179.681 177.584 -0.089 0.000 1.154 56 A CA 0.726 52.734 52.037 -0.048 0.000 0.679 56 A CB -0.276 18.720 19.000 -0.006 0.000 0.795 56 A HN 0.207 nan 8.150 nan 0.000 0.458 57 V N -0.985 118.866 119.914 -0.105 0.000 2.720 57 V HA -0.274 3.839 4.120 -0.011 0.000 0.256 57 V C 2.201 178.152 176.094 -0.237 0.000 1.082 57 V CA 1.700 63.917 62.300 -0.138 0.000 1.101 57 V CB -1.075 30.688 31.823 -0.100 0.000 0.693 57 V HN 0.716 nan 8.190 nan 0.000 0.479 58 c N -0.058 118.352 118.600 -0.317 0.000 2.466 58 c HA 0.001 4.565 4.570 -0.011 0.000 0.283 58 c C 2.235 175.929 174.090 -0.661 0.000 1.472 58 c CA 0.786 56.739 56.329 -0.627 0.000 1.765 58 c CB -1.370 40.878 42.510 -0.437 0.000 1.724 58 c HN 0.545 nan 8.230 nan 0.000 0.560 59 S N -0.357 115.150 115.700 -0.323 0.000 2.602 59 S HA 0.134 4.597 4.470 -0.011 0.000 0.240 59 S C 0.722 175.265 174.600 -0.095 0.000 0.992 59 S CA -0.158 57.932 58.200 -0.183 0.000 0.971 59 S CB 0.202 63.356 63.200 -0.076 0.000 0.855 59 S HN 0.690 nan 8.310 nan 0.000 0.481 60 Q N 1.379 121.074 119.800 -0.176 0.000 3.065 60 Q HA 0.355 4.688 4.340 -0.011 0.000 0.207 60 Q C 0.066 175.914 176.000 -0.253 0.000 1.165 60 Q CA -0.682 54.870 55.803 -0.419 0.000 0.371 60 Q CB 0.285 28.565 28.738 -0.765 0.000 5.665 60 Q HN 0.082 nan 8.270 nan 0.000 0.313 61 K N 1.840 121.989 120.400 -0.419 0.000 2.316 61 K HA 0.103 4.416 4.320 -0.011 0.000 0.289 61 K C -0.789 175.798 176.600 -0.021 0.000 1.070 61 K CA 0.101 56.319 56.287 -0.114 0.000 0.928 61 K CB 0.275 32.719 32.500 -0.093 0.000 1.039 61 K HN 0.340 nan 8.250 nan 0.000 0.480 62 N N 3.311 121.999 118.700 -0.020 0.000 2.470 62 N HA 0.170 4.903 4.740 -0.011 0.000 0.268 62 N C -0.816 174.563 175.510 -0.217 0.000 1.136 62 N CA -0.628 52.261 53.050 -0.268 0.000 0.961 62 N CB 0.721 39.096 38.487 -0.185 0.000 1.067 62 N HN 0.360 nan 8.380 nan 0.000 0.468 63 V N 0.478 120.223 119.914 -0.281 0.000 3.160 63 V HA 0.845 4.958 4.120 -0.011 0.000 0.310 63 V C -0.168 175.816 176.094 -0.182 0.000 1.181 63 V CA -1.283 60.909 62.300 -0.179 0.000 1.047 63 V CB 1.056 32.795 31.823 -0.140 0.000 1.068 63 V HN 0.674 nan 8.190 nan 0.000 0.441 64 A N 0.625 123.374 122.820 -0.119 0.000 2.440 64 A HA 0.541 4.854 4.320 -0.011 0.000 0.251 64 A C 0.483 178.017 177.584 -0.083 0.000 1.089 64 A CA -0.093 51.887 52.037 -0.096 0.000 0.779 64 A CB -0.265 18.697 19.000 -0.064 0.000 1.022 64 A HN 1.190 nan 8.150 nan 0.000 0.492 65 c N 1.764 120.324 118.600 -0.068 0.000 2.700 65 c HA 0.147 4.710 4.570 -0.011 0.000 0.397 65 c C 2.045 176.127 174.090 -0.014 0.000 1.301 65 c CA -0.476 55.836 56.329 -0.029 0.000 2.219 65 c CB 0.068 42.575 42.510 -0.005 0.000 2.699 65 c HN 1.011 nan 8.230 nan 0.000 0.669 66 K N 1.589 121.996 120.400 0.012 0.000 2.211 66 K HA -0.162 4.152 4.320 -0.011 0.000 0.204 66 K C 1.245 177.846 176.600 0.003 0.000 1.047 66 K CA 1.679 57.973 56.287 0.012 0.000 0.935 66 K CB -0.170 32.352 32.500 0.037 0.000 0.728 66 K HN 0.768 nan 8.250 nan 0.000 0.452 67 N N -0.648 118.050 118.700 -0.003 0.000 2.268 67 N HA 0.022 4.755 4.740 -0.011 0.000 0.204 67 N C 0.863 176.359 175.510 -0.022 0.000 1.124 67 N CA 0.787 53.827 53.050 -0.016 0.000 0.838 67 N CB 0.771 39.239 38.487 -0.031 0.000 0.994 67 N HN 0.215 nan 8.380 nan 0.000 0.489 68 G N -0.383 108.403 108.800 -0.023 0.000 2.217 68 G HA2 -0.311 3.642 3.960 -0.011 0.000 0.246 68 G HA3 -0.311 3.642 3.960 -0.011 0.000 0.246 68 G C -0.123 174.757 174.900 -0.033 0.000 0.990 68 G CA 0.112 45.196 45.100 -0.027 0.000 0.627 68 G HN 0.501 nan 8.290 nan 0.000 0.522 69 Q N 0.373 120.153 119.800 -0.034 0.000 2.428 69 Q HA 0.394 4.727 4.340 -0.011 0.000 0.276 69 Q C 1.608 177.576 176.000 -0.053 0.000 1.059 69 Q CA 1.098 56.880 55.803 -0.036 0.000 0.923 69 Q CB 0.392 29.111 28.738 -0.033 0.000 1.283 69 Q HN 0.524 nan 8.270 nan 0.000 0.447 70 T N -2.792 111.729 114.554 -0.054 0.000 3.092 70 T HA 0.040 4.383 4.350 -0.011 0.000 0.258 70 T C 0.417 175.036 174.700 -0.135 0.000 1.031 70 T CA -0.286 61.761 62.100 -0.088 0.000 0.925 70 T CB -0.016 68.815 68.868 -0.062 0.000 1.036 70 T HN 0.608 nan 8.240 nan 0.000 0.544 71 N N 0.730 119.375 118.700 -0.091 0.000 2.451 71 N HA 0.189 4.922 4.740 -0.011 0.000 0.264 71 N C -0.584 174.843 175.510 -0.137 0.000 1.167 71 N CA -0.483 52.533 53.050 -0.057 0.000 0.898 71 N CB -0.765 37.780 38.487 0.097 0.000 1.176 71 N HN 0.266 nan 8.380 nan 0.000 0.507 72 c N 0.469 118.870 118.600 -0.331 0.000 2.397 72 c HA 0.607 5.170 4.570 -0.011 0.000 0.343 72 c C -0.719 172.994 174.090 -0.629 0.000 1.188 72 c CA -0.436 55.719 56.329 -0.290 0.000 1.992 72 c CB -0.047 42.363 42.510 -0.167 0.000 2.358 72 c HN 0.443 nan 8.230 nan 0.000 0.518 73 Y N 0.744 120.970 120.300 -0.123 0.000 2.457 73 Y HA 0.506 5.048 4.550 -0.013 0.000 0.343 73 Y C -0.075 175.720 175.900 -0.174 0.000 0.994 73 Y CA -0.496 57.520 58.100 -0.140 0.000 1.031 73 Y CB 1.276 39.653 38.460 -0.139 0.000 1.246 73 Y HN 0.630 nan 8.280 nan 0.000 0.449 74 Q N 2.012 121.780 119.800 -0.054 0.000 2.282 74 Q HA 0.546 4.879 4.340 -0.011 0.000 0.260 74 Q C -0.665 175.268 176.000 -0.112 0.000 0.964 74 Q CA -0.907 54.843 55.803 -0.088 0.000 0.880 74 Q CB 1.385 30.062 28.738 -0.102 0.000 1.286 74 Q HN 0.786 nan 8.270 nan 0.000 0.445 75 S N 2.961 118.641 115.700 -0.032 0.000 2.562 75 S HA 0.056 4.520 4.470 -0.011 0.000 0.281 75 S C 0.333 175.010 174.600 0.128 0.000 1.333 75 S CA -0.339 57.860 58.200 -0.002 0.000 1.052 75 S CB 0.353 63.592 63.200 0.065 0.000 0.884 75 S HN 0.687 nan 8.310 nan 0.000 0.506 76 Y N 1.985 122.368 120.300 0.139 0.000 2.293 76 Y HA 0.087 4.639 4.550 0.004 0.000 0.291 76 Y C 1.580 177.619 175.900 0.232 0.000 1.137 76 Y CA 0.348 58.535 58.100 0.145 0.000 1.202 76 Y CB -0.462 38.048 38.460 0.083 0.000 0.990 76 Y HN 0.582 nan 8.280 nan 0.000 0.537 77 S N -0.778 115.104 115.700 0.304 0.000 2.681 77 S HA 0.376 4.839 4.470 -0.011 0.000 0.299 77 S C 0.176 174.695 174.600 -0.135 0.000 1.113 77 S CA -0.729 57.541 58.200 0.116 0.000 1.013 77 S CB 1.352 64.600 63.200 0.080 0.000 1.076 77 S HN 0.282 nan 8.310 nan 0.000 0.534 78 T N 0.057 114.399 114.554 -0.353 0.000 2.860 78 T HA 0.571 4.915 4.350 -0.011 0.000 0.299 78 T C -0.183 174.450 174.700 -0.112 0.000 1.045 78 T CA -0.354 61.529 62.100 -0.363 0.000 1.071 78 T CB 0.012 68.694 68.868 -0.310 0.000 0.985 78 T HN 0.482 nan 8.240 nan 0.000 0.537 79 M N 1.401 120.968 119.600 -0.055 0.000 2.572 79 M HA 0.368 4.842 4.480 -0.011 0.000 0.299 79 M C -0.002 176.324 176.300 0.043 0.000 1.205 79 M CA -0.895 54.416 55.300 0.019 0.000 0.876 79 M CB 2.661 35.296 32.600 0.058 0.000 1.728 79 M HN 0.750 nan 8.290 nan 0.000 0.458 80 S N 3.186 118.930 115.700 0.072 0.000 2.465 80 S HA 0.562 5.025 4.470 -0.011 0.000 0.280 80 S C -0.654 174.060 174.600 0.190 0.000 1.232 80 S CA -0.562 57.703 58.200 0.108 0.000 1.066 80 S CB -0.385 62.877 63.200 0.104 0.000 0.929 80 S HN 0.535 nan 8.310 nan 0.000 0.494 81 I N 1.854 122.526 120.570 0.171 0.000 2.934 81 I HA 0.691 4.854 4.170 -0.011 0.000 0.306 81 I C -0.819 175.398 176.117 0.168 0.000 1.110 81 I CA -0.782 60.610 61.300 0.154 0.000 1.019 81 I CB 2.497 40.551 38.000 0.088 0.000 1.227 81 I HN 0.302 nan 8.210 nan 0.000 0.434 82 T N 2.141 116.788 114.554 0.154 0.000 2.809 82 T HA 0.250 4.593 4.350 -0.011 0.000 0.284 82 T C -0.972 173.804 174.700 0.126 0.000 0.992 82 T CA -0.265 61.934 62.100 0.164 0.000 0.957 82 T CB 0.912 69.924 68.868 0.239 0.000 0.942 82 T HN 0.660 nan 8.240 nan 0.000 0.439 83 D N 2.540 122.994 120.400 0.090 0.000 2.295 83 D HA 0.229 4.863 4.640 -0.011 0.000 0.248 83 D C -0.659 175.709 176.300 0.114 0.000 1.154 83 D CA -0.320 53.717 54.000 0.062 0.000 0.857 83 D CB 0.769 41.603 40.800 0.057 0.000 1.117 83 D HN 0.456 nan 8.370 nan 0.000 0.468 84 c N 5.293 123.957 118.600 0.107 0.000 2.298 84 c HA 0.614 5.178 4.570 -0.011 0.000 0.323 84 c C 0.073 174.288 174.090 0.208 0.000 1.284 84 c CA -0.792 55.628 56.329 0.151 0.000 1.577 84 c CB 0.001 42.550 42.510 0.065 0.000 2.249 84 c HN 0.634 nan 8.230 nan 0.000 0.497 85 R N 1.951 122.641 120.500 0.317 0.000 2.707 85 R HA 0.560 4.893 4.340 -0.011 0.000 0.272 85 R C -0.757 175.679 176.300 0.227 0.000 1.011 85 R CA -0.603 55.673 56.100 0.294 0.000 0.893 85 R CB 1.105 31.492 30.300 0.145 0.000 1.233 85 R HN 0.784 nan 8.270 nan 0.000 0.464 86 E N 1.689 121.907 120.200 0.030 0.000 2.442 86 E HA 0.045 4.389 4.350 -0.011 0.000 0.262 86 E C -0.311 176.220 176.600 -0.116 0.000 1.004 86 E CA -0.064 56.177 56.400 -0.264 0.000 0.928 86 E CB 0.478 30.043 29.700 -0.224 0.000 0.937 86 E HN 0.681 nan 8.360 nan 0.000 0.446 87 T N -0.292 114.177 114.554 -0.142 0.000 2.852 87 T HA 0.358 4.701 4.350 -0.011 0.000 0.281 87 T C 1.346 176.011 174.700 -0.058 0.000 0.993 87 T CA -0.390 61.673 62.100 -0.063 0.000 0.933 87 T CB 1.218 70.058 68.868 -0.046 0.000 1.187 87 T HN 0.531 nan 8.240 nan 0.000 0.559 88 G N 0.105 108.886 108.800 -0.032 0.000 2.432 88 G HA2 -0.151 3.803 3.960 -0.011 0.000 0.219 88 G HA3 -0.151 3.803 3.960 -0.011 0.000 0.219 88 G C 1.673 176.554 174.900 -0.031 0.000 1.135 88 G CA 0.787 45.871 45.100 -0.026 0.000 0.767 88 G HN 0.678 nan 8.290 nan 0.000 0.550 89 S N 0.109 115.787 115.700 -0.036 0.000 2.402 89 S HA 0.013 4.476 4.470 -0.011 0.000 0.229 89 S C 1.581 176.151 174.600 -0.050 0.000 1.021 89 S CA 0.418 58.596 58.200 -0.036 0.000 0.974 89 S CB -0.176 63.004 63.200 -0.032 0.000 0.800 89 S HN 0.343 nan 8.310 nan 0.000 0.484 90 S N 1.771 117.422 115.700 -0.082 0.000 2.575 90 S HA 0.101 4.565 4.470 -0.011 0.000 0.295 90 S C -0.269 174.297 174.600 -0.057 0.000 1.267 90 S CA 0.287 58.421 58.200 -0.110 0.000 1.074 90 S CB -0.016 63.060 63.200 -0.207 0.000 0.829 90 S HN 0.358 nan 8.310 nan 0.000 0.497 91 K N 4.251 124.633 120.400 -0.030 0.000 2.690 91 K HA 0.133 4.446 4.320 -0.011 0.000 0.264 91 K C -1.430 175.199 176.600 0.049 0.000 1.040 91 K CA -0.661 55.635 56.287 0.014 0.000 0.946 91 K CB 0.691 33.191 32.500 0.001 0.000 1.268 91 K HN 0.681 nan 8.250 nan 0.000 0.473 92 Y N 5.381 125.666 120.300 -0.025 0.000 2.805 92 Y HA -0.012 4.531 4.550 -0.011 0.000 0.337 92 Y C -1.342 174.554 175.900 -0.007 0.000 1.252 92 Y CA -0.410 57.683 58.100 -0.011 0.000 1.515 92 Y CB 0.772 39.230 38.460 -0.003 0.000 1.305 92 Y HN 0.516 nan 8.280 nan 0.000 0.600 93 P HA 0.064 nan 4.420 nan 0.000 0.256 93 P C -0.914 176.181 177.300 -0.342 0.000 1.384 93 P CA 0.349 62.826 63.100 -1.038 0.000 0.879 93 P CB -0.075 30.969 31.700 -1.094 0.000 1.403 94 N N 0.126 118.722 118.700 -0.174 0.000 2.918 94 N HA 0.159 4.892 4.740 -0.011 0.000 0.247 94 N C -0.456 175.026 175.510 -0.047 0.000 1.117 94 N CA -0.346 52.650 53.050 -0.090 0.000 1.005 94 N CB -0.076 38.368 38.487 -0.071 0.000 1.297 94 N HN 0.081 nan 8.380 nan 0.000 0.513 95 c N 1.642 120.236 118.600 -0.009 0.000 2.605 95 c HA 0.742 5.306 4.570 -0.011 0.000 0.404 95 c C 0.709 174.755 174.090 -0.074 0.000 1.284 95 c CA -0.699 55.613 56.329 -0.028 0.000 2.199 95 c CB -0.256 42.329 42.510 0.124 0.000 2.647 95 c HN 0.636 nan 8.230 nan 0.000 0.604 96 A N 1.998 124.650 122.820 -0.280 0.000 2.427 96 A HA 0.779 5.093 4.320 -0.011 0.000 0.298 96 A C -1.585 175.745 177.584 -0.424 0.000 1.036 96 A CA -0.362 51.560 52.037 -0.191 0.000 0.701 96 A CB 0.725 19.660 19.000 -0.109 0.000 1.250 96 A HN 0.786 nan 8.150 nan 0.000 0.412 97 Y N 0.785 121.104 120.300 0.033 0.000 2.499 97 Y HA 0.564 5.108 4.550 -0.011 0.000 0.347 97 Y C 0.309 176.237 175.900 0.047 0.000 0.987 97 Y CA -0.641 57.485 58.100 0.044 0.000 1.044 97 Y CB 2.218 40.713 38.460 0.057 0.000 1.245 97 Y HN 0.666 nan 8.280 nan 0.000 0.461 98 K N 1.097 121.620 120.400 0.206 0.000 2.130 98 K HA 0.491 4.805 4.320 -0.011 0.000 0.268 98 K C -1.075 175.626 176.600 0.169 0.000 0.983 98 K CA -0.353 56.020 56.287 0.142 0.000 0.893 98 K CB 1.089 33.645 32.500 0.094 0.000 1.066 98 K HN 0.724 nan 8.250 nan 0.000 0.450 99 T N 2.579 117.214 114.554 0.136 0.000 2.758 99 T HA 0.278 4.622 4.350 -0.011 0.000 0.285 99 T C -0.912 173.841 174.700 0.088 0.000 0.981 99 T CA -0.370 61.812 62.100 0.136 0.000 0.965 99 T CB 1.295 70.249 68.868 0.143 0.000 0.927 99 T HN 0.472 nan 8.240 nan 0.000 0.448 100 T N 4.322 118.926 114.554 0.082 0.000 2.840 100 T HA 0.368 4.711 4.350 -0.011 0.000 0.287 100 T C -0.351 174.373 174.700 0.040 0.000 0.991 100 T CA -0.861 61.271 62.100 0.053 0.000 0.964 100 T CB 1.435 70.337 68.868 0.056 0.000 0.954 100 T HN 0.424 nan 8.240 nan 0.000 0.438 101 Q N 1.669 121.476 119.800 0.011 0.000 2.261 101 Q HA 0.756 5.089 4.340 -0.011 0.000 0.252 101 Q C -0.316 175.691 176.000 0.011 0.000 0.915 101 Q CA -0.381 55.418 55.803 -0.007 0.000 0.915 101 Q CB 1.455 30.162 28.738 -0.052 0.000 1.204 101 Q HN 0.862 nan 8.270 nan 0.000 0.421 102 A N 2.645 125.480 122.820 0.026 0.000 2.609 102 A HA 0.594 4.907 4.320 -0.011 0.000 0.291 102 A C -1.532 176.071 177.584 0.031 0.000 1.096 102 A CA -0.816 51.239 52.037 0.030 0.000 0.684 102 A CB 1.592 20.619 19.000 0.045 0.000 1.282 102 A HN 0.771 nan 8.150 nan 0.000 0.412 103 N N 0.966 119.678 118.700 0.020 0.000 2.569 103 N HA 0.415 5.149 4.740 -0.011 0.000 0.254 103 N C -1.356 174.148 175.510 -0.010 0.000 1.004 103 N CA -0.376 52.676 53.050 0.003 0.000 0.904 103 N CB 0.431 38.912 38.487 -0.011 0.000 1.165 103 N HN 0.479 nan 8.380 nan 0.000 0.513 104 K N 1.515 121.909 120.400 -0.010 0.000 2.533 104 K HA 0.323 4.636 4.320 -0.011 0.000 0.272 104 K C -0.793 175.781 176.600 -0.043 0.000 0.985 104 K CA -0.685 55.603 56.287 0.001 0.000 0.876 104 K CB 1.409 33.961 32.500 0.087 0.000 1.452 104 K HN 0.509 nan 8.250 nan 0.000 0.439 105 H N 1.299 120.399 119.070 0.050 0.000 2.629 105 H HA 0.283 4.831 4.556 -0.013 0.000 0.357 105 H C 0.377 175.716 175.328 0.019 0.000 1.121 105 H CA -0.051 56.017 56.048 0.033 0.000 1.406 105 H CB 0.947 30.719 29.762 0.017 0.000 1.456 105 H HN 0.479 nan 8.280 nan 0.000 0.579 106 I N -0.171 120.460 120.570 0.102 0.000 2.562 106 I HA 0.521 4.684 4.170 -0.011 0.000 0.301 106 I C -0.617 175.395 176.117 -0.176 0.000 1.003 106 I CA -0.935 60.332 61.300 -0.055 0.000 1.127 106 I CB 1.662 39.655 38.000 -0.013 0.000 1.304 106 I HN 0.323 nan 8.210 nan 0.000 0.446 107 I N 6.082 126.416 120.570 -0.393 0.000 2.418 107 I HA 0.502 4.665 4.170 -0.011 0.000 0.287 107 I C -0.397 175.415 176.117 -0.509 0.000 1.008 107 I CA -0.908 60.191 61.300 -0.335 0.000 1.104 107 I CB 1.922 39.778 38.000 -0.240 0.000 1.264 107 I HN 0.569 nan 8.210 nan 0.000 0.438 108 V N 2.588 122.308 119.914 -0.324 0.000 3.001 108 V HA 0.936 5.049 4.120 -0.011 0.000 0.314 108 V C -0.085 175.929 176.094 -0.133 0.000 1.099 108 V CA -0.778 61.337 62.300 -0.308 0.000 0.989 108 V CB 1.763 33.411 31.823 -0.291 0.000 1.040 108 V HN 0.736 nan 8.190 nan 0.000 0.434 109 A N 1.441 124.219 122.820 -0.072 0.000 2.309 109 A HA 0.776 5.089 4.320 -0.011 0.000 0.298 109 A C -0.106 177.417 177.584 -0.101 0.000 1.165 109 A CA -0.317 51.726 52.037 0.011 0.000 0.821 109 A CB 0.421 19.506 19.000 0.142 0.000 1.102 109 A HN 1.179 nan 8.150 nan 0.000 0.500 110 c N 0.954 119.479 118.600 -0.126 0.000 2.614 110 c HA 0.904 5.468 4.570 -0.011 0.000 0.320 110 c C 0.086 173.860 174.090 -0.525 0.000 1.200 110 c CA -0.458 55.596 56.329 -0.459 0.000 1.700 110 c CB 1.217 43.217 42.510 -0.850 0.000 2.275 110 c HN 0.997 nan 8.230 nan 0.000 0.492 111 E N -0.159 119.712 120.200 -0.548 0.000 2.407 111 E HA 0.565 4.908 4.350 -0.011 0.000 0.279 111 E C -0.503 176.029 176.600 -0.112 0.000 1.012 111 E CA 0.071 56.334 56.400 -0.229 0.000 0.800 111 E CB 2.321 31.979 29.700 -0.071 0.000 1.276 111 E HN 1.354 nan 8.360 nan 0.000 0.452 112 G N 1.937 110.802 108.800 0.108 0.000 2.408 112 G HA2 -0.120 3.833 3.960 -0.011 0.000 0.682 112 G HA3 -0.120 3.833 3.960 -0.011 0.000 0.682 112 G C -1.400 173.577 174.900 0.129 0.000 1.303 112 G CA -0.389 44.760 45.100 0.082 0.000 0.966 112 G HN 0.536 nan 8.290 nan 0.000 0.560 113 N N 1.192 119.936 118.700 0.072 0.000 2.623 113 N HA 0.505 5.238 4.740 -0.011 0.000 0.256 113 N C -1.811 173.721 175.510 0.037 0.000 1.045 113 N CA -1.100 51.984 53.050 0.057 0.000 0.863 113 N CB 1.233 39.744 38.487 0.040 0.000 1.182 113 N HN 0.653 nan 8.380 nan 0.000 0.523 114 P HA 0.115 nan 4.420 nan 0.000 0.276 114 P C -1.257 176.087 177.300 0.073 0.000 1.252 114 P CA -0.261 62.869 63.100 0.050 0.000 0.802 114 P CB 0.969 32.685 31.700 0.027 0.000 1.035 115 Y N 1.990 122.256 120.300 -0.058 0.000 2.556 115 Y HA 0.369 4.912 4.550 -0.012 0.000 0.352 115 Y C 0.036 175.867 175.900 -0.116 0.000 1.006 115 Y CA -0.149 57.904 58.100 -0.079 0.000 1.277 115 Y CB -0.249 38.157 38.460 -0.091 0.000 1.136 115 Y HN 0.256 nan 8.280 nan 0.000 0.523 116 V N 3.785 123.519 119.914 -0.300 0.000 3.160 116 V HA 0.751 4.864 4.120 -0.011 0.000 0.310 116 V C -3.018 172.823 176.094 -0.421 0.000 1.181 116 V CA -3.286 58.836 62.300 -0.296 0.000 1.047 116 V CB 2.030 33.751 31.823 -0.169 0.000 1.068 116 V HN 0.429 nan 8.190 nan 0.000 0.441 117 P HA 0.342 nan 4.420 nan 0.000 0.271 117 P C 0.368 177.276 177.300 -0.653 0.000 1.216 117 P CA 0.244 62.886 63.100 -0.763 0.000 0.771 117 P CB 1.078 31.957 31.700 -1.368 0.000 0.864 118 V N -0.595 119.126 119.914 -0.321 0.000 3.398 118 V HA 0.410 4.523 4.120 -0.011 0.000 0.298 118 V C -0.178 176.087 176.094 0.285 0.000 1.496 118 V CA 0.128 62.436 62.300 0.014 0.000 1.044 118 V CB -0.897 30.930 31.823 0.006 0.000 0.880 118 V HN 0.657 nan 8.190 nan 0.000 0.443 119 H N -0.425 118.744 119.070 0.166 0.000 3.123 119 H HA 0.557 5.106 4.556 -0.011 0.000 0.346 119 H C -2.178 173.289 175.328 0.231 0.000 1.138 119 H CA -0.806 55.396 56.048 0.257 0.000 1.273 119 H CB 1.597 31.427 29.762 0.113 0.000 1.926 119 H HN 0.106 nan 8.280 nan 0.000 0.524 120 F N 4.371 124.028 119.950 -0.487 0.000 2.411 120 F HA 0.251 4.772 4.527 -0.011 0.000 0.355 120 F C 0.499 175.765 175.800 -0.891 0.000 1.117 120 F CA -0.165 57.454 58.000 -0.636 0.000 1.139 120 F CB 1.110 39.546 39.000 -0.941 0.000 1.120 120 F HN 0.819 nan 8.300 nan 0.000 0.493 121 D N 3.424 123.305 120.400 -0.864 0.000 2.259 121 D HA 0.393 5.026 4.640 -0.011 0.000 0.216 121 D C -0.402 175.809 176.300 -0.149 0.000 0.961 121 D CA 1.119 54.880 54.000 -0.399 0.000 0.878 121 D CB 0.475 41.163 40.800 -0.187 0.000 1.009 121 D HN 0.600 nan 8.370 nan 0.000 0.490 122 A N -1.031 121.611 122.820 -0.297 0.000 2.567 122 A HA 0.550 4.863 4.320 -0.011 0.000 0.291 122 A C -1.291 176.275 177.584 -0.031 0.000 1.048 122 A CA -0.341 51.681 52.037 -0.025 0.000 0.661 122 A CB 0.745 19.731 19.000 -0.024 0.000 1.288 122 A HN 0.133 nan 8.150 nan 0.000 0.424 123 S N -0.251 115.538 115.700 0.149 0.000 2.532 123 S HA 0.911 5.374 4.470 -0.011 0.000 0.301 123 S C -0.105 174.557 174.600 0.103 0.000 1.083 123 S CA 0.045 58.335 58.200 0.150 0.000 1.025 123 S CB 1.190 64.528 63.200 0.230 0.000 1.056 123 S HN 2.334 nan 8.310 nan 0.000 0.494 124 V N 0.000 119.984 119.914 0.117 0.000 2.409 124 V HA 0.000 4.113 4.120 -0.011 0.000 0.244 124 V CA 0.000 62.363 62.300 0.104 0.000 1.235 124 V CB 0.000 31.849 31.823 0.043 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556