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 2q7r_1_F DATA FIRST_RESID 2 DATA SEQUENCE DQETVGNVVL LAIVTLISVV QNGFFAHKVE HESRTQNGRS FQRTGTLAFE DATA SEQUENCE RVYTANQNCV DAYPTFLAVL WSAGLLCSQV PAAFAGLXYL FVRQKYFVGY DATA SEQUENCE LGERTQSTPG YIFGKRIILF LFLXSVAGIF NYYLIFFFGS DFENYIAT 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.298 176.300 -0.003 0.000 2.045 2 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 2 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 3 Q N 1.176 120.975 119.800 -0.002 0.000 2.250 3 Q HA -0.337 4.002 4.340 -0.001 0.000 0.215 3 Q C 1.473 177.475 176.000 0.003 0.000 1.002 3 Q CA 2.666 58.470 55.803 0.001 0.000 0.910 3 Q CB 0.060 28.799 28.738 0.001 0.000 0.939 3 Q HN 0.631 nan 8.270 nan 0.000 0.416 4 E N -0.675 119.526 120.200 0.001 0.000 2.005 4 E HA -0.243 4.106 4.350 -0.001 0.000 0.198 4 E C 1.968 178.570 176.600 0.004 0.000 1.010 4 E CA 2.504 58.904 56.400 0.001 0.000 0.825 4 E CB -0.598 29.101 29.700 -0.002 0.000 0.769 4 E HN 0.679 nan 8.360 nan 0.000 0.456 5 T N -0.491 114.064 114.554 0.002 0.000 2.653 5 T HA -0.176 4.174 4.350 -0.001 0.000 0.268 5 T C 2.178 176.888 174.700 0.017 0.000 1.035 5 T CA 2.261 64.364 62.100 0.006 0.000 1.154 5 T CB -1.067 67.801 68.868 0.000 0.000 0.862 5 T HN 0.071 nan 8.240 nan 0.000 0.441 6 V N 2.155 122.077 119.914 0.014 0.000 2.428 6 V HA -0.159 3.960 4.120 -0.001 0.000 0.255 6 V C 3.036 179.146 176.094 0.027 0.000 1.080 6 V CA 1.988 64.301 62.300 0.022 0.000 1.083 6 V CB -1.651 30.181 31.823 0.014 0.000 0.665 6 V HN 0.772 nan 8.190 nan 0.000 0.461 7 G N 0.909 109.720 108.800 0.018 0.000 2.414 7 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.215 7 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.215 7 G C 0.954 175.863 174.900 0.016 0.000 1.188 7 G CA 0.730 45.838 45.100 0.014 0.000 0.783 7 G HN 0.718 nan 8.290 nan 0.000 0.537 8 N N 0.511 119.221 118.700 0.017 0.000 2.585 8 N HA 0.176 4.915 4.740 -0.001 0.000 0.213 8 N C 0.831 176.361 175.510 0.034 0.000 1.385 8 N CA 0.466 53.525 53.050 0.016 0.000 0.871 8 N CB 0.529 39.024 38.487 0.013 0.000 1.154 8 N HN 0.372 nan 8.380 nan 0.000 0.474 9 V N -5.104 114.837 119.914 0.045 0.000 3.188 9 V HA 0.059 4.179 4.120 -0.001 0.000 0.258 9 V C 1.362 177.491 176.094 0.059 0.000 1.702 9 V CA -0.193 62.164 62.300 0.095 0.000 1.020 9 V CB -0.288 31.660 31.823 0.207 0.000 0.884 9 V HN 0.001 nan 8.190 nan 0.000 0.399 10 V N 2.091 122.029 119.914 0.040 0.000 2.236 10 V HA -0.312 3.807 4.120 -0.001 0.000 0.255 10 V C 2.636 178.727 176.094 -0.006 0.000 1.068 10 V CA 3.082 65.398 62.300 0.027 0.000 1.044 10 V CB -0.719 31.114 31.823 0.016 0.000 0.653 10 V HN 0.568 nan 8.190 nan 0.000 0.448 11 L N -1.111 120.087 121.223 -0.041 0.000 2.012 11 L HA -0.205 4.135 4.340 -0.001 0.000 0.210 11 L C 2.373 179.149 176.870 -0.157 0.000 1.073 11 L CA 2.000 56.794 54.840 -0.077 0.000 0.748 11 L CB -1.695 40.319 42.059 -0.075 0.000 0.891 11 L HN 0.329 nan 8.230 nan 0.000 0.431 12 L N -0.274 120.784 121.223 -0.275 0.000 2.012 12 L HA -0.224 4.116 4.340 -0.001 0.000 0.210 12 L C 2.861 179.552 176.870 -0.299 0.000 1.073 12 L CA 1.339 55.804 54.840 -0.626 0.000 0.748 12 L CB -0.745 40.525 42.059 -1.316 0.000 0.891 12 L HN 0.266 nan 8.230 nan 0.000 0.431 13 A N 0.403 123.251 122.820 0.047 0.000 1.851 13 A HA -0.247 4.073 4.320 -0.001 0.000 0.216 13 A C 2.160 179.789 177.584 0.075 0.000 1.195 13 A CA 1.948 54.105 52.037 0.202 0.000 0.622 13 A CB -0.797 18.302 19.000 0.166 0.000 0.831 13 A HN 0.269 nan 8.150 nan 0.000 0.444 14 I N -0.966 119.614 120.570 0.017 0.000 2.053 14 I HA -0.284 3.885 4.170 -0.001 0.000 0.236 14 I C 2.438 178.546 176.117 -0.015 0.000 1.038 14 I CA 1.940 63.241 61.300 0.001 0.000 1.304 14 I CB -0.463 37.530 38.000 -0.012 0.000 1.023 14 I HN 0.224 nan 8.210 nan 0.000 0.395 15 V N 0.208 120.085 119.914 -0.062 0.000 2.317 15 V HA -0.386 3.733 4.120 -0.001 0.000 0.251 15 V C 2.420 178.489 176.094 -0.042 0.000 1.065 15 V CA 2.906 65.160 62.300 -0.077 0.000 1.049 15 V CB -0.612 31.128 31.823 -0.138 0.000 0.651 15 V HN 0.608 nan 8.190 nan 0.000 0.450 16 T N 0.664 115.199 114.554 -0.032 0.000 2.746 16 T HA -0.095 4.254 4.350 -0.001 0.000 0.267 16 T C 1.868 176.611 174.700 0.071 0.000 1.039 16 T CA 1.516 63.644 62.100 0.046 0.000 1.142 16 T CB -0.254 68.739 68.868 0.208 0.000 0.866 16 T HN 0.275 nan 8.240 nan 0.000 0.444 17 L N 0.246 121.502 121.223 0.054 0.000 2.083 17 L HA -0.004 4.336 4.340 -0.001 0.000 0.209 17 L C 2.339 179.222 176.870 0.021 0.000 1.083 17 L CA 1.439 56.303 54.840 0.039 0.000 0.752 17 L CB -1.082 40.996 42.059 0.033 0.000 0.899 17 L HN 0.283 nan 8.230 nan 0.000 0.433 18 I N 0.045 120.624 120.570 0.016 0.000 2.090 18 I HA -0.317 3.853 4.170 -0.001 0.000 0.236 18 I C 2.729 178.838 176.117 -0.013 0.000 1.064 18 I CA 1.728 63.037 61.300 0.014 0.000 1.324 18 I CB -0.403 37.606 38.000 0.016 0.000 1.044 18 I HN 0.282 nan 8.210 nan 0.000 0.399 19 S N -0.396 115.291 115.700 -0.021 0.000 2.420 19 S HA -0.199 4.271 4.470 -0.001 0.000 0.237 19 S C 2.070 176.531 174.600 -0.233 0.000 1.023 19 S CA 1.425 59.557 58.200 -0.113 0.000 0.991 19 S CB -1.204 62.036 63.200 0.067 0.000 0.792 19 S HN 0.296 nan 8.310 nan 0.000 0.488 20 V N 0.816 120.681 119.914 -0.083 0.000 2.358 20 V HA -0.085 4.034 4.120 -0.001 0.000 0.246 20 V C 2.515 178.548 176.094 -0.101 0.000 1.047 20 V CA 1.618 63.862 62.300 -0.094 0.000 1.035 20 V CB -0.317 31.512 31.823 0.010 0.000 0.658 20 V HN 0.491 nan 8.190 nan 0.000 0.452 21 V N 0.479 120.365 119.914 -0.046 0.000 2.261 21 V HA -0.333 3.786 4.120 -0.001 0.000 0.246 21 V C 2.570 178.675 176.094 0.018 0.000 1.047 21 V CA 2.656 64.953 62.300 -0.005 0.000 1.015 21 V CB -0.636 31.199 31.823 0.020 0.000 0.642 21 V HN 0.870 nan 8.190 nan 0.000 0.446 22 Q N -0.003 119.798 119.800 0.002 0.000 2.152 22 Q HA -0.292 4.047 4.340 -0.001 0.000 0.206 22 Q C 1.790 177.686 176.000 -0.174 0.000 0.985 22 Q CA 2.551 58.388 55.803 0.057 0.000 0.863 22 Q CB -0.548 28.181 28.738 -0.015 0.000 0.904 22 Q HN 0.584 nan 8.270 nan 0.000 0.422 23 N N 0.330 118.779 118.700 -0.418 0.000 2.272 23 N HA -0.089 4.650 4.740 -0.001 0.000 0.185 23 N C 1.574 176.966 175.510 -0.197 0.000 1.014 23 N CA 1.425 54.138 53.050 -0.562 0.000 0.870 23 N CB -0.578 37.535 38.487 -0.624 0.000 0.975 23 N HN 0.514 nan 8.380 nan 0.000 0.433 24 G N -0.320 108.462 108.800 -0.031 0.000 2.394 24 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.214 24 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.214 24 G C 1.327 176.391 174.900 0.273 0.000 1.176 24 G CA 0.332 45.486 45.100 0.090 0.000 0.786 24 G HN 0.320 nan 8.290 nan 0.000 0.533 25 F N 1.874 121.932 119.950 0.179 0.000 2.095 25 F HA -0.018 4.508 4.527 -0.001 0.000 0.298 25 F C 2.161 178.238 175.800 0.461 0.000 1.104 25 F CA 0.596 58.757 58.000 0.269 0.000 1.232 25 F CB -0.980 38.161 39.000 0.235 0.000 0.987 25 F HN 0.120 nan 8.300 nan 0.000 0.475 26 F N 1.186 121.113 119.950 -0.038 0.000 2.120 26 F HA -0.149 4.378 4.527 -0.000 0.000 0.300 26 F C 2.735 178.516 175.800 -0.031 0.000 1.095 26 F CA 1.476 59.388 58.000 -0.146 0.000 1.249 26 F CB -1.705 36.967 39.000 -0.547 0.000 0.995 26 F HN 0.126 nan 8.300 nan 0.000 0.480 27 A N -1.847 121.096 122.820 0.205 0.000 2.119 27 A HA -0.134 4.185 4.320 -0.001 0.000 0.216 27 A C 1.881 179.576 177.584 0.184 0.000 1.152 27 A CA 1.258 53.372 52.037 0.128 0.000 0.708 27 A CB -1.085 17.959 19.000 0.074 0.000 0.805 27 A HN 0.526 nan 8.150 nan 0.000 0.460 28 H N -0.474 118.713 119.070 0.196 0.000 2.372 28 H HA 0.043 4.599 4.556 -0.001 0.000 0.301 28 H C 1.782 177.192 175.328 0.137 0.000 1.065 28 H CA 1.632 57.777 56.048 0.163 0.000 1.364 28 H CB 0.141 30.023 29.762 0.201 0.000 1.406 28 H HN 0.142 nan 8.280 nan 0.000 0.521 29 K N 0.104 120.693 120.400 0.315 0.000 2.211 29 K HA -0.015 4.305 4.320 -0.001 0.000 0.203 29 K C 2.112 178.789 176.600 0.128 0.000 1.050 29 K CA 0.659 57.084 56.287 0.229 0.000 0.945 29 K CB -0.508 32.194 32.500 0.336 0.000 0.732 29 K HN 0.223 nan 8.250 nan 0.000 0.451 30 V N 0.631 120.604 119.914 0.100 0.000 2.809 30 V HA -0.150 3.970 4.120 -0.001 0.000 0.256 30 V C 2.140 178.257 176.094 0.039 0.000 1.080 30 V CA 1.386 63.691 62.300 0.009 0.000 1.102 30 V CB -0.150 31.683 31.823 0.017 0.000 0.705 30 V HN 0.270 nan 8.190 nan 0.000 0.475 31 E N -0.280 119.939 120.200 0.033 0.000 2.072 31 E HA -0.171 4.178 4.350 -0.001 0.000 0.190 31 E C 2.086 178.755 176.600 0.116 0.000 0.982 31 E CA 1.412 57.838 56.400 0.043 0.000 0.803 31 E CB -0.352 29.316 29.700 -0.053 0.000 0.755 31 E HN 0.719 nan 8.360 nan 0.000 0.453 32 H N -0.384 118.654 119.070 -0.053 0.000 2.319 32 H HA -0.109 4.447 4.556 -0.000 0.000 0.297 32 H C 1.519 176.891 175.328 0.073 0.000 1.097 32 H CA 1.235 57.272 56.048 -0.018 0.000 1.285 32 H CB 0.427 30.173 29.762 -0.026 0.000 1.368 32 H HN 0.131 nan 8.280 nan 0.000 0.495 33 E N -0.035 120.326 120.200 0.268 0.000 2.150 33 E HA -0.112 4.238 4.350 -0.001 0.000 0.193 33 E C 2.262 179.113 176.600 0.419 0.000 0.985 33 E CA 0.515 57.118 56.400 0.338 0.000 0.814 33 E CB -0.338 29.613 29.700 0.418 0.000 0.752 33 E HN 0.240 nan 8.360 nan 0.000 0.466 34 S N 0.252 116.248 115.700 0.494 0.000 2.447 34 S HA -0.084 4.386 4.470 -0.001 0.000 0.233 34 S C 1.748 176.392 174.600 0.075 0.000 1.006 34 S CA 0.551 58.930 58.200 0.298 0.000 0.957 34 S CB 0.131 63.551 63.200 0.367 0.000 0.773 34 S HN 0.043 nan 8.310 nan 0.000 0.507 35 R N 1.005 121.562 120.500 0.094 0.000 2.055 35 R HA 0.029 4.368 4.340 -0.001 0.000 0.226 35 R C 2.758 179.056 176.300 -0.003 0.000 1.135 35 R CA 1.893 58.016 56.100 0.039 0.000 0.959 35 R CB -1.928 28.405 30.300 0.055 0.000 0.854 35 R HN 0.696 nan 8.270 nan 0.000 0.431 36 T N -0.567 113.983 114.554 -0.007 0.000 2.881 36 T HA -0.072 4.278 4.350 -0.001 0.000 0.270 36 T C 0.792 175.468 174.700 -0.040 0.000 1.068 36 T CA 0.939 63.021 62.100 -0.029 0.000 1.131 36 T CB 0.071 68.922 68.868 -0.029 0.000 0.871 36 T HN -0.039 nan 8.240 nan 0.000 0.479 37 Q N 2.232 121.996 119.800 -0.059 0.000 2.558 37 Q HA 0.399 4.738 4.340 -0.001 0.000 0.252 37 Q C -1.263 174.634 176.000 -0.171 0.000 1.015 37 Q CA -0.280 55.446 55.803 -0.128 0.000 0.720 37 Q CB 1.067 29.688 28.738 -0.195 0.000 1.215 37 Q HN 0.465 nan 8.270 nan 0.000 0.500 38 N N 0.929 119.562 118.700 -0.111 0.000 2.422 38 N HA 0.604 5.343 4.740 -0.001 0.000 0.266 38 N C 0.131 175.579 175.510 -0.102 0.000 1.007 38 N CA -0.030 52.961 53.050 -0.097 0.000 0.941 38 N CB 1.784 40.241 38.487 -0.051 0.000 1.115 38 N HN 0.663 nan 8.380 nan 0.000 0.492 39 G N 1.480 110.210 108.800 -0.116 0.000 2.681 39 G HA2 -0.118 3.841 3.960 -0.001 0.000 0.232 39 G HA3 -0.118 3.841 3.960 -0.001 0.000 0.232 39 G C 0.332 175.159 174.900 -0.122 0.000 3.566 39 G CA -0.807 44.236 45.100 -0.095 0.000 0.726 39 G HN 0.448 nan 8.290 nan 0.000 0.465 40 R N 1.366 121.813 120.500 -0.088 0.000 2.503 40 R HA -0.046 4.294 4.340 -0.001 0.000 0.220 40 R C 1.747 178.034 176.300 -0.021 0.000 1.214 40 R CA 0.946 57.003 56.100 -0.073 0.000 1.194 40 R CB -0.984 29.300 30.300 -0.026 0.000 0.776 40 R HN 0.984 nan 8.270 nan 0.000 0.497 41 S N -0.169 115.508 115.700 -0.038 0.000 2.599 41 S HA -0.030 4.440 4.470 -0.001 0.000 0.303 41 S C -0.101 174.566 174.600 0.111 0.000 1.267 41 S CA -0.343 57.866 58.200 0.016 0.000 1.055 41 S CB 0.246 63.427 63.200 -0.033 0.000 0.790 41 S HN 0.307 nan 8.310 nan 0.000 0.500 42 F N 3.588 123.518 119.950 -0.033 0.000 2.588 42 F HA 0.579 5.105 4.527 -0.001 0.000 0.314 42 F C -0.547 175.270 175.800 0.029 0.000 1.069 42 F CA -0.628 57.370 58.000 -0.003 0.000 0.931 42 F CB 1.395 40.390 39.000 -0.008 0.000 1.260 42 F HN 1.050 nan 8.300 nan 0.000 0.465 43 Q N 6.123 126.063 119.800 0.233 0.000 2.804 43 Q HA -0.169 4.171 4.340 -0.001 0.000 0.164 43 Q C -0.072 175.941 176.000 0.022 0.000 1.455 43 Q CA 0.715 56.478 55.803 -0.068 0.000 0.430 43 Q CB -0.492 27.852 28.738 -0.656 0.000 0.615 43 Q HN 1.223 nan 8.270 nan 0.000 0.320 44 R N 0.664 121.228 120.500 0.107 0.000 3.932 44 R HA -0.244 4.095 4.340 -0.001 0.000 0.318 44 R C -0.690 175.654 176.300 0.072 0.000 1.219 44 R CA 2.161 58.310 56.100 0.081 0.000 0.889 44 R CB -1.971 28.348 30.300 0.032 0.000 1.309 44 R HN 1.153 nan 8.270 nan 0.000 0.537 45 T N -3.098 111.514 114.554 0.097 0.000 2.933 45 T HA 0.704 5.053 4.350 -0.001 0.000 0.305 45 T C -0.012 174.743 174.700 0.092 0.000 1.092 45 T CA 0.166 62.307 62.100 0.069 0.000 1.008 45 T CB 2.583 71.466 68.868 0.026 0.000 1.102 45 T HN 0.718 nan 8.240 nan 0.000 0.469 46 G N 1.163 109.994 108.800 0.051 0.000 2.362 46 G HA2 0.309 4.268 3.960 -0.001 0.000 0.656 46 G HA3 0.309 4.268 3.960 -0.001 0.000 0.656 46 G C -0.421 174.523 174.900 0.073 0.000 1.376 46 G CA -0.491 44.619 45.100 0.015 0.000 0.971 46 G HN 1.018 nan 8.290 nan 0.000 0.636 47 T N 1.289 115.875 114.554 0.052 0.000 2.906 47 T HA 0.178 4.527 4.350 -0.001 0.000 0.329 47 T C 2.265 177.051 174.700 0.143 0.000 1.091 47 T CA 0.847 62.999 62.100 0.088 0.000 1.127 47 T CB 0.395 69.313 68.868 0.083 0.000 1.035 47 T HN 0.628 nan 8.240 nan 0.000 0.547 48 L N 2.005 123.287 121.223 0.098 0.000 1.989 48 L HA -0.149 4.190 4.340 -0.001 0.000 0.211 48 L C 2.997 179.922 176.870 0.092 0.000 1.071 48 L CA 1.770 56.664 54.840 0.089 0.000 0.749 48 L CB -1.131 40.964 42.059 0.060 0.000 0.890 48 L HN 0.825 nan 8.230 nan 0.000 0.431 49 A N 0.099 122.973 122.820 0.091 0.000 1.892 49 A HA -0.291 4.028 4.320 -0.001 0.000 0.218 49 A C 2.258 179.908 177.584 0.109 0.000 1.188 49 A CA 2.021 54.105 52.037 0.078 0.000 0.631 49 A CB -1.027 18.022 19.000 0.081 0.000 0.822 49 A HN 0.410 nan 8.150 nan 0.000 0.447 50 F N 0.326 120.296 119.950 0.033 0.000 2.134 50 F HA -0.153 4.373 4.527 -0.001 0.000 0.299 50 F C 2.274 178.126 175.800 0.087 0.000 1.097 50 F CA 2.245 60.276 58.000 0.052 0.000 1.264 50 F CB -0.165 38.852 39.000 0.029 0.000 1.001 50 F HN 0.410 nan 8.300 nan 0.000 0.479 51 E N -0.310 120.037 120.200 0.244 0.000 2.107 51 E HA -0.185 4.164 4.350 -0.001 0.000 0.191 51 E C 2.417 179.037 176.600 0.033 0.000 0.982 51 E CA 0.830 57.340 56.400 0.183 0.000 0.809 51 E CB -0.099 29.719 29.700 0.196 0.000 0.756 51 E HN 0.286 nan 8.360 nan 0.000 0.459 52 R N -0.417 120.060 120.500 -0.038 0.000 2.081 52 R HA -0.102 4.238 4.340 -0.001 0.000 0.235 52 R C 2.255 178.357 176.300 -0.330 0.000 1.131 52 R CA 1.263 57.221 56.100 -0.236 0.000 0.960 52 R CB -0.117 30.084 30.300 -0.166 0.000 0.856 52 R HN 0.097 nan 8.270 nan 0.000 0.436 53 V N -0.410 119.413 119.914 -0.151 0.000 2.283 53 V HA -0.240 3.880 4.120 -0.001 0.000 0.243 53 V C 1.813 177.846 176.094 -0.102 0.000 1.039 53 V CA 1.682 63.937 62.300 -0.075 0.000 1.016 53 V CB -0.570 31.234 31.823 -0.032 0.000 0.650 53 V HN 0.350 nan 8.190 nan 0.000 0.449 54 Y N 1.483 121.582 120.300 -0.335 0.000 2.207 54 Y HA -0.279 4.270 4.550 -0.001 0.000 0.287 54 Y C 2.591 178.408 175.900 -0.138 0.000 1.156 54 Y CA 2.244 60.154 58.100 -0.317 0.000 1.182 54 Y CB -0.760 37.440 38.460 -0.433 0.000 0.979 54 Y HN 0.276 nan 8.280 nan 0.000 0.521 55 T N 0.462 114.951 114.554 -0.108 0.000 2.674 55 T HA -0.190 4.160 4.350 -0.001 0.000 0.265 55 T C 2.176 176.925 174.700 0.082 0.000 1.039 55 T CA 1.642 63.731 62.100 -0.018 0.000 1.150 55 T CB -0.903 68.026 68.868 0.102 0.000 0.864 55 T HN 0.459 nan 8.240 nan 0.000 0.427 56 A N 2.547 125.367 122.820 0.000 0.000 1.892 56 A HA -0.227 4.092 4.320 -0.001 0.000 0.218 56 A C 2.263 179.751 177.584 -0.160 0.000 1.188 56 A CA 2.075 54.272 52.037 0.266 0.000 0.631 56 A CB -0.949 18.223 19.000 0.287 0.000 0.822 56 A HN 0.609 nan 8.150 nan 0.000 0.447 57 N N -0.683 117.787 118.700 -0.382 0.000 2.080 57 N HA -0.217 4.523 4.740 -0.001 0.000 0.189 57 N C 1.685 177.003 175.510 -0.320 0.000 1.036 57 N CA 1.784 54.549 53.050 -0.475 0.000 0.846 57 N CB -0.298 37.963 38.487 -0.376 0.000 1.015 57 N HN 0.398 nan 8.380 nan 0.000 0.423 58 Q N 0.540 120.106 119.800 -0.390 0.000 2.547 58 Q HA 0.043 4.383 4.340 -0.001 0.000 0.217 58 Q C 0.313 176.246 176.000 -0.112 0.000 0.978 58 Q CA 0.816 56.405 55.803 -0.356 0.000 0.962 58 Q CB -0.210 28.110 28.738 -0.695 0.000 0.990 58 Q HN 0.384 nan 8.270 nan 0.000 0.538 59 N N -2.396 116.264 118.700 -0.067 0.000 2.463 59 N HA 0.046 4.785 4.740 -0.001 0.000 0.183 59 N C 0.660 176.123 175.510 -0.078 0.000 1.064 59 N CA 0.689 53.741 53.050 0.003 0.000 0.879 59 N CB -0.087 38.478 38.487 0.131 0.000 1.148 59 N HN 0.261 nan 8.380 nan 0.000 0.451 60 C N -0.231 118.986 119.300 -0.139 0.000 2.495 60 C HA 0.216 4.676 4.460 -0.001 0.000 0.275 60 C C 2.520 177.381 174.990 -0.216 0.000 1.392 60 C CA -0.095 58.780 59.018 -0.238 0.000 1.766 60 C CB -0.702 26.840 27.740 -0.330 0.000 1.933 60 C HN 0.143 nan 8.230 nan 0.000 0.519 61 V N 2.064 121.876 119.914 -0.170 0.000 2.515 61 V HA -0.148 3.971 4.120 -0.001 0.000 0.250 61 V C 1.801 177.882 176.094 -0.021 0.000 1.058 61 V CA 2.103 64.335 62.300 -0.114 0.000 1.064 61 V CB -0.538 31.215 31.823 -0.117 0.000 0.675 61 V HN 0.511 nan 8.190 nan 0.000 0.461 62 D N 0.171 120.563 120.400 -0.013 0.000 2.347 62 D HA 0.040 4.680 4.640 -0.001 0.000 0.215 62 D C 1.933 178.261 176.300 0.047 0.000 0.976 62 D CA 1.151 55.172 54.000 0.035 0.000 0.884 62 D CB 0.049 40.889 40.800 0.067 0.000 0.915 62 D HN 0.478 nan 8.370 nan 0.000 0.526 63 A N 0.035 122.876 122.820 0.035 0.000 1.901 63 A HA -0.086 4.233 4.320 -0.001 0.000 0.210 63 A C 1.964 179.678 177.584 0.217 0.000 1.208 63 A CA 0.242 52.340 52.037 0.102 0.000 0.644 63 A CB -0.885 18.152 19.000 0.061 0.000 0.863 63 A HN 0.081 nan 8.150 nan 0.000 0.454 64 Y N 1.760 122.058 120.300 -0.002 0.000 2.038 64 Y HA -0.272 4.278 4.550 -0.001 0.000 0.266 64 Y C -0.412 175.510 175.900 0.037 0.000 1.220 64 Y CA 2.796 60.907 58.100 0.018 0.000 1.107 64 Y CB -1.493 36.899 38.460 -0.113 0.000 0.932 64 Y HN 0.266 nan 8.280 nan 0.000 0.500 65 P HA -0.191 nan 4.420 nan 0.000 0.210 65 P C 1.564 178.852 177.300 -0.020 0.000 1.185 65 P CA 3.156 66.209 63.100 -0.077 0.000 0.924 65 P CB -0.561 31.137 31.700 -0.004 0.000 0.786 66 T N -0.670 113.928 114.554 0.073 0.000 2.802 66 T HA -0.207 4.142 4.350 -0.001 0.000 0.269 66 T C 1.536 176.357 174.700 0.203 0.000 1.062 66 T CA 1.360 63.531 62.100 0.118 0.000 1.133 66 T CB -0.941 68.001 68.868 0.124 0.000 0.852 66 T HN 0.039 nan 8.240 nan 0.000 0.485 67 F N 2.282 122.269 119.950 0.062 0.000 2.037 67 F HA 0.083 4.610 4.527 -0.001 0.000 0.291 67 F C 1.931 177.738 175.800 0.010 0.000 1.137 67 F CA 0.347 58.423 58.000 0.128 0.000 1.178 67 F CB -1.194 37.953 39.000 0.244 0.000 0.995 67 F HN -0.044 nan 8.300 nan 0.000 0.472 68 L N 1.209 122.100 121.223 -0.552 0.000 2.103 68 L HA -0.252 4.087 4.340 -0.001 0.000 0.215 68 L C 2.696 179.491 176.870 -0.125 0.000 1.080 68 L CA 2.003 56.477 54.840 -0.610 0.000 0.764 68 L CB -2.069 39.608 42.059 -0.637 0.000 0.890 68 L HN 0.403 nan 8.230 nan 0.000 0.435 69 A N -0.635 122.147 122.820 -0.063 0.000 1.841 69 A HA -0.210 4.109 4.320 -0.001 0.000 0.216 69 A C 2.352 179.969 177.584 0.055 0.000 1.199 69 A CA 2.972 55.017 52.037 0.014 0.000 0.621 69 A CB -1.204 17.809 19.000 0.021 0.000 0.835 69 A HN 0.366 nan 8.150 nan 0.000 0.445 70 V N -1.530 118.439 119.914 0.091 0.000 2.343 70 V HA -0.216 3.903 4.120 -0.001 0.000 0.247 70 V C 2.257 178.375 176.094 0.040 0.000 1.051 70 V CA 1.917 64.273 62.300 0.093 0.000 1.036 70 V CB -1.176 30.752 31.823 0.174 0.000 0.654 70 V HN 0.515 nan 8.190 nan 0.000 0.451 71 L N -0.718 120.523 121.223 0.030 0.000 1.978 71 L HA -0.208 4.131 4.340 -0.001 0.000 0.218 71 L C 2.493 179.210 176.870 -0.255 0.000 1.075 71 L CA 3.123 57.881 54.840 -0.137 0.000 0.767 71 L CB -0.719 41.125 42.059 -0.358 0.000 0.890 71 L HN 0.503 nan 8.230 nan 0.000 0.434 72 W N 0.228 121.436 121.300 -0.154 0.000 2.379 72 W HA -0.141 4.519 4.660 -0.001 0.000 0.307 72 W C 2.927 179.386 176.519 -0.101 0.000 1.200 72 W CA 1.378 58.642 57.345 -0.134 0.000 1.297 72 W CB -0.728 28.638 29.460 -0.157 0.000 1.140 72 W HN 0.133 nan 8.180 nan 0.000 0.507 73 S N 0.381 116.149 115.700 0.114 0.000 2.374 73 S HA -0.269 4.200 4.470 -0.001 0.000 0.227 73 S C 1.961 176.554 174.600 -0.012 0.000 1.037 73 S CA 1.690 59.908 58.200 0.030 0.000 1.024 73 S CB -0.978 62.211 63.200 -0.018 0.000 0.861 73 S HN 0.301 nan 8.310 nan 0.000 0.456 74 A N 1.239 124.034 122.820 -0.041 0.000 1.930 74 A HA 0.133 4.453 4.320 -0.001 0.000 0.217 74 A C 2.306 179.852 177.584 -0.064 0.000 1.175 74 A CA 1.567 53.567 52.037 -0.062 0.000 0.627 74 A CB -1.197 17.742 19.000 -0.101 0.000 0.815 74 A HN 0.529 nan 8.150 nan 0.000 0.443 75 G N -1.068 107.676 108.800 -0.094 0.000 2.484 75 G HA2 0.108 4.068 3.960 -0.001 0.000 0.218 75 G HA3 0.108 4.068 3.960 -0.001 0.000 0.218 75 G C 1.182 176.066 174.900 -0.026 0.000 1.130 75 G CA 0.904 45.941 45.100 -0.105 0.000 0.784 75 G HN 0.334 nan 8.290 nan 0.000 0.543 76 L N -0.456 120.779 121.223 0.019 0.000 2.362 76 L HA 0.345 4.684 4.340 -0.001 0.000 0.204 76 L C 2.451 179.323 176.870 0.004 0.000 1.060 76 L CA 0.420 55.280 54.840 0.035 0.000 0.827 76 L CB -1.284 40.818 42.059 0.072 0.000 1.027 76 L HN 0.043 nan 8.230 nan 0.000 0.474 77 L N -0.192 121.029 121.223 -0.004 0.000 2.275 77 L HA -0.062 4.277 4.340 -0.001 0.000 0.215 77 L C 0.818 177.686 176.870 -0.003 0.000 1.119 77 L CA 0.568 55.401 54.840 -0.012 0.000 0.790 77 L CB -0.578 41.466 42.059 -0.024 0.000 0.919 77 L HN 0.588 nan 8.230 nan 0.000 0.443 78 C N -2.533 116.767 119.300 -0.000 0.000 3.224 78 C HA 0.480 4.940 4.460 -0.001 0.000 0.433 78 C C 0.603 175.600 174.990 0.012 0.000 0.960 78 C CA -0.318 58.708 59.018 0.013 0.000 1.253 78 C CB 0.558 28.318 27.740 0.034 0.000 1.640 78 C HN 0.705 nan 8.230 nan 0.000 0.591 79 S N 2.529 118.234 115.700 0.008 0.000 4.158 79 S HA -0.266 4.204 4.470 -0.001 0.000 0.428 79 S C 0.855 175.446 174.600 -0.015 0.000 1.865 79 S CA 1.732 59.934 58.200 0.005 0.000 4.249 79 S CB -1.978 61.233 63.200 0.019 0.000 0.202 79 S HN 2.783 nan 8.310 nan 0.000 0.454 80 Q N -0.508 119.267 119.800 -0.040 0.000 7.096 80 Q HA -0.219 4.120 4.340 -0.001 0.000 0.335 80 Q C 1.384 177.340 176.000 -0.072 0.000 1.437 80 Q CA 2.658 58.417 55.803 -0.073 0.000 0.531 80 Q CB -2.072 26.636 28.738 -0.050 0.000 0.255 80 Q HN 1.739 nan 8.270 nan 0.000 0.862 81 V N 1.042 120.937 119.914 -0.033 0.000 2.255 81 V HA -0.024 4.095 4.120 -0.001 0.000 0.243 81 V C -1.111 174.991 176.094 0.013 0.000 1.038 81 V CA 2.146 64.439 62.300 -0.011 0.000 1.008 81 V CB -1.108 30.713 31.823 -0.003 0.000 0.645 81 V HN 0.291 nan 8.190 nan 0.000 0.449 82 P HA -0.128 nan 4.420 nan 0.000 0.215 82 P C 1.919 179.214 177.300 -0.007 0.000 1.157 82 P CA 2.615 65.748 63.100 0.055 0.000 0.874 82 P CB -0.449 31.319 31.700 0.113 0.000 0.790 83 A N 0.035 122.796 122.820 -0.099 0.000 1.917 83 A HA -0.186 4.133 4.320 -0.001 0.000 0.219 83 A C 2.372 179.860 177.584 -0.161 0.000 1.182 83 A CA 2.472 54.392 52.037 -0.196 0.000 0.633 83 A CB -1.682 17.204 19.000 -0.191 0.000 0.819 83 A HN 0.220 nan 8.150 nan 0.000 0.448 84 A N -1.494 121.249 122.820 -0.129 0.000 1.930 84 A HA 0.009 4.329 4.320 -0.001 0.000 0.217 84 A C 2.047 179.596 177.584 -0.058 0.000 1.175 84 A CA 1.572 53.525 52.037 -0.140 0.000 0.627 84 A CB -0.629 18.293 19.000 -0.130 0.000 0.815 84 A HN 0.743 nan 8.150 nan 0.000 0.443 85 F N 0.893 120.768 119.950 -0.124 0.000 2.128 85 F HA 0.083 4.610 4.527 -0.001 0.000 0.295 85 F C 2.474 178.209 175.800 -0.108 0.000 1.100 85 F CA 1.004 58.944 58.000 -0.101 0.000 1.260 85 F CB -0.507 38.462 39.000 -0.051 0.000 1.009 85 F HN 0.240 nan 8.300 nan 0.000 0.476 86 A N 0.707 123.612 122.820 0.141 0.000 1.892 86 A HA -0.158 4.162 4.320 -0.001 0.000 0.218 86 A C 2.491 180.015 177.584 -0.101 0.000 1.188 86 A CA 2.013 54.048 52.037 -0.002 0.000 0.631 86 A CB -1.914 16.930 19.000 -0.260 0.000 0.822 86 A HN 0.540 nan 8.150 nan 0.000 0.447 87 G N -0.645 108.124 108.800 -0.053 0.000 2.432 87 G HA2 -0.006 3.953 3.960 -0.001 0.000 0.219 87 G HA3 -0.006 3.953 3.960 -0.001 0.000 0.219 87 G C 0.942 175.808 174.900 -0.057 0.000 1.135 87 G CA 0.761 45.924 45.100 0.106 0.000 0.767 87 G HN 0.456 nan 8.290 nan 0.000 0.550 91 L N 1.295 122.463 121.223 -0.090 0.000 2.137 91 L HA -0.212 4.127 4.340 -0.001 0.000 0.213 91 L C 2.188 179.252 176.870 0.323 0.000 1.085 91 L CA 1.962 56.778 54.840 -0.039 0.000 0.760 91 L CB -1.457 40.572 42.059 -0.051 0.000 0.893 91 L HN 0.274 nan 8.230 nan 0.000 0.434 92 F N -0.989 119.004 119.950 0.070 0.000 2.149 92 F HA -0.033 4.494 4.527 -0.000 0.000 0.294 92 F C 2.437 178.351 175.800 0.191 0.000 1.095 92 F CA 0.799 58.864 58.000 0.108 0.000 1.276 92 F CB -1.340 37.691 39.000 0.051 0.000 1.023 92 F HN -0.117 nan 8.300 nan 0.000 0.480 93 V N 0.095 120.268 119.914 0.433 0.000 2.568 93 V HA -0.233 3.887 4.120 -0.001 0.000 0.253 93 V C 2.550 179.042 176.094 0.664 0.000 1.072 93 V CA 1.426 63.977 62.300 0.418 0.000 1.084 93 V CB -0.803 31.221 31.823 0.334 0.000 0.676 93 V HN 0.234 nan 8.190 nan 0.000 0.469 94 R N -0.227 120.679 120.500 0.677 0.000 2.066 94 R HA -0.144 4.196 4.340 -0.001 0.000 0.232 94 R C 2.476 179.218 176.300 0.736 0.000 1.131 94 R CA 1.590 58.115 56.100 0.708 0.000 0.955 94 R CB -0.329 29.970 30.300 -0.001 0.000 0.851 94 R HN 0.460 nan 8.270 nan 0.000 0.432 95 Q N 1.201 121.313 119.800 0.520 0.000 1.975 95 Q HA -0.161 4.179 4.340 -0.001 0.000 0.205 95 Q C 1.803 177.973 176.000 0.282 0.000 0.990 95 Q CA 1.842 57.874 55.803 0.381 0.000 0.845 95 Q CB -0.235 28.653 28.738 0.250 0.000 0.913 95 Q HN -0.045 nan 8.270 nan 0.000 0.420 96 K N -0.310 120.243 120.400 0.256 0.000 2.089 96 K HA -0.184 4.135 4.320 -0.001 0.000 0.210 96 K C 1.954 178.689 176.600 0.225 0.000 1.048 96 K CA 1.631 58.028 56.287 0.183 0.000 0.926 96 K CB -1.056 31.534 32.500 0.149 0.000 0.714 96 K HN 0.363 nan 8.250 nan 0.000 0.448 97 Y N 0.405 120.775 120.300 0.116 0.000 2.130 97 Y HA -0.149 4.401 4.550 -0.001 0.000 0.287 97 Y C 2.049 178.051 175.900 0.170 0.000 1.124 97 Y CA 0.914 58.998 58.100 -0.028 0.000 1.118 97 Y CB -1.076 37.071 38.460 -0.521 0.000 0.994 97 Y HN 0.079 nan 8.280 nan 0.000 0.497 98 F N 0.621 120.723 119.950 0.254 0.000 2.087 98 F HA -0.217 4.310 4.527 -0.001 0.000 0.299 98 F C 2.385 178.186 175.800 0.002 0.000 1.100 98 F CA 1.685 59.681 58.000 -0.008 0.000 1.226 98 F CB -1.164 37.503 39.000 -0.554 0.000 0.983 98 F HN -0.017 nan 8.300 nan 0.000 0.479 99 V N 0.292 120.168 119.914 -0.062 0.000 2.270 99 V HA -0.203 3.917 4.120 -0.001 0.000 0.245 99 V C 2.719 178.819 176.094 0.010 0.000 1.043 99 V CA 2.068 64.265 62.300 -0.171 0.000 1.014 99 V CB -1.430 30.335 31.823 -0.097 0.000 0.645 99 V HN 0.498 nan 8.190 nan 0.000 0.447 100 G N -2.227 106.639 108.800 0.109 0.000 2.535 100 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.218 100 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.218 100 G C 1.319 176.337 174.900 0.196 0.000 1.122 100 G CA 0.517 45.679 45.100 0.103 0.000 0.769 100 G HN 0.556 nan 8.290 nan 0.000 0.549 101 Y N 0.074 120.450 120.300 0.126 0.000 2.461 101 Y HA 0.418 4.968 4.550 -0.001 0.000 0.277 101 Y C 0.844 176.808 175.900 0.107 0.000 1.182 101 Y CA -1.105 57.092 58.100 0.161 0.000 1.276 101 Y CB 0.309 38.999 38.460 0.382 0.000 1.087 101 Y HN -0.007 nan 8.280 nan 0.000 0.519 102 L N 0.756 122.047 121.223 0.113 0.000 2.935 102 L HA 0.428 4.767 4.340 -0.001 0.000 0.243 102 L C 0.330 177.207 176.870 0.012 0.000 1.313 102 L CA 0.152 54.987 54.840 -0.009 0.000 0.969 102 L CB -0.104 41.892 42.059 -0.104 0.000 1.320 102 L HN 0.340 nan 8.230 nan 0.000 0.511 103 G N 0.024 108.852 108.800 0.048 0.000 3.000 103 G HA2 0.191 4.151 3.960 -0.001 0.000 0.170 103 G HA3 0.191 4.151 3.960 -0.001 0.000 0.170 103 G C -0.368 174.560 174.900 0.045 0.000 1.160 103 G CA -0.007 45.117 45.100 0.039 0.000 0.945 103 G HN 0.066 nan 8.290 nan 0.000 0.593 104 E N 0.437 120.662 120.200 0.042 0.000 2.624 104 E HA 0.176 4.525 4.350 -0.001 0.000 0.210 104 E C 1.228 177.853 176.600 0.041 0.000 0.997 104 E CA -0.045 56.378 56.400 0.038 0.000 0.999 104 E CB -0.067 29.648 29.700 0.025 0.000 1.040 104 E HN 0.606 nan 8.360 nan 0.000 0.469 105 R N -1.228 119.305 120.500 0.055 0.000 4.000 105 R HA -0.186 4.154 4.340 -0.001 0.000 0.348 105 R C -0.521 175.788 176.300 0.015 0.000 1.204 105 R CA 1.354 57.478 56.100 0.041 0.000 0.987 105 R CB -3.114 27.215 30.300 0.048 0.000 1.446 105 R HN 0.093 nan 8.270 nan 0.000 0.555 106 T N 1.807 116.369 114.554 0.014 0.000 2.937 106 T HA 0.077 4.427 4.350 -0.001 0.000 0.316 106 T C 0.618 175.315 174.700 -0.006 0.000 1.079 106 T CA 0.842 62.945 62.100 0.005 0.000 1.131 106 T CB 0.768 69.639 68.868 0.006 0.000 1.000 106 T HN 0.448 nan 8.240 nan 0.000 0.549 107 Q N 0.579 120.374 119.800 -0.009 0.000 2.506 107 Q HA -0.198 4.142 4.340 -0.001 0.000 0.268 107 Q C 0.818 176.803 176.000 -0.025 0.000 1.002 107 Q CA 1.222 57.015 55.803 -0.016 0.000 1.052 107 Q CB -1.899 26.829 28.738 -0.017 0.000 1.383 107 Q HN 0.922 nan 8.270 nan 0.000 0.537 108 S N -3.108 112.578 115.700 -0.023 0.000 4.158 108 S HA -0.075 4.394 4.470 -0.001 0.000 0.354 108 S C -0.150 174.428 174.600 -0.036 0.000 1.864 108 S CA 0.999 59.181 58.200 -0.030 0.000 4.248 108 S CB -0.913 62.264 63.200 -0.039 0.000 0.203 108 S HN 1.162 nan 8.310 nan 0.000 0.454 109 T N 3.240 117.757 114.554 -0.061 0.000 3.610 109 T HA 0.519 4.869 4.350 -0.001 0.000 0.419 109 T C -3.404 171.204 174.700 -0.154 0.000 1.582 109 T CA -0.497 61.555 62.100 -0.079 0.000 1.146 109 T CB 1.268 70.100 68.868 -0.061 0.000 1.460 109 T HN 0.458 nan 8.240 nan 0.000 0.465 110 P HA 0.659 nan 4.420 nan 0.000 0.292 110 P C 0.017 177.048 177.300 -0.448 0.000 1.283 110 P CA -0.332 62.509 63.100 -0.431 0.000 0.835 110 P CB 1.460 32.802 31.700 -0.597 0.000 1.017 111 G N 0.176 108.697 108.800 -0.466 0.000 2.471 111 G HA2 0.224 4.184 3.960 -0.001 0.000 0.332 111 G HA3 0.224 4.184 3.960 -0.001 0.000 0.332 111 G C -0.816 173.934 174.900 -0.250 0.000 1.176 111 G CA -0.613 44.319 45.100 -0.281 0.000 0.949 111 G HN 0.501 nan 8.290 nan 0.000 0.488 112 Y N 0.598 120.809 120.300 -0.148 0.000 2.544 112 Y HA 0.323 4.872 4.550 -0.001 0.000 0.356 112 Y C 0.169 176.097 175.900 0.048 0.000 1.173 112 Y CA -0.271 57.826 58.100 -0.006 0.000 1.318 112 Y CB -0.841 37.635 38.460 0.026 0.000 1.207 112 Y HN 0.148 nan 8.280 nan 0.000 0.490 113 I N 0.575 121.101 120.570 -0.073 0.000 2.436 113 I HA 0.188 4.357 4.170 -0.001 0.000 0.289 113 I C -1.083 175.017 176.117 -0.028 0.000 1.010 113 I CA -0.693 60.573 61.300 -0.058 0.000 1.098 113 I CB 1.386 39.356 38.000 -0.051 0.000 1.266 113 I HN -0.103 nan 8.210 nan 0.000 0.434 114 F N 4.321 124.272 119.950 0.002 0.000 2.361 114 F HA 0.513 5.039 4.527 -0.001 0.000 0.364 114 F C 1.171 176.885 175.800 -0.143 0.000 1.120 114 F CA -0.409 57.613 58.000 0.038 0.000 1.102 114 F CB 1.438 40.450 39.000 0.020 0.000 1.183 114 F HN 0.697 nan 8.300 nan 0.000 0.476 115 G N 5.373 114.243 108.800 0.116 0.000 2.432 115 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.215 115 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.215 115 G C 0.492 175.313 174.900 -0.130 0.000 0.217 115 G CA 0.441 45.514 45.100 -0.045 0.000 1.074 115 G HN 0.832 nan 8.290 nan 0.000 0.486 116 K N 2.430 122.784 120.400 -0.078 0.000 1.979 116 K HA -0.043 4.276 4.320 -0.001 0.000 0.213 116 K C 2.690 179.256 176.600 -0.057 0.000 1.036 116 K CA 1.133 57.379 56.287 -0.068 0.000 0.954 116 K CB -0.200 32.270 32.500 -0.050 0.000 0.743 116 K HN 0.592 nan 8.250 nan 0.000 0.443 117 R N 1.671 122.155 120.500 -0.027 0.000 2.178 117 R HA -0.233 4.107 4.340 -0.001 0.000 0.257 117 R C 2.102 178.440 176.300 0.064 0.000 1.163 117 R CA 1.904 58.016 56.100 0.020 0.000 0.981 117 R CB -0.816 29.499 30.300 0.025 0.000 0.878 117 R HN 0.258 nan 8.270 nan 0.000 0.454 118 I N 1.511 122.077 120.570 -0.007 0.000 2.127 118 I HA -0.272 3.897 4.170 -0.001 0.000 0.241 118 I C 2.480 178.582 176.117 -0.025 0.000 1.075 118 I CA 1.756 63.043 61.300 -0.022 0.000 1.334 118 I CB -0.240 37.656 38.000 -0.174 0.000 1.040 118 I HN 0.430 nan 8.210 nan 0.000 0.405 119 I N -0.798 119.723 120.570 -0.082 0.000 2.617 119 I HA -0.191 3.978 4.170 -0.001 0.000 0.256 119 I C 2.370 178.558 176.117 0.119 0.000 1.167 119 I CA 1.186 62.496 61.300 0.018 0.000 1.469 119 I CB -1.061 36.947 38.000 0.012 0.000 1.098 119 I HN 0.232 nan 8.210 nan 0.000 0.436 120 L N 1.281 122.553 121.223 0.082 0.000 2.013 120 L HA -0.250 4.090 4.340 -0.001 0.000 0.212 120 L C 2.647 179.674 176.870 0.261 0.000 1.073 120 L CA 2.287 57.184 54.840 0.095 0.000 0.753 120 L CB -1.099 40.977 42.059 0.028 0.000 0.890 120 L HN 0.302 nan 8.230 nan 0.000 0.432 121 F N 0.654 120.645 119.950 0.069 0.000 2.075 121 F HA -0.215 4.311 4.527 -0.001 0.000 0.297 121 F C 2.339 178.208 175.800 0.115 0.000 1.113 121 F CA 1.263 59.312 58.000 0.082 0.000 1.218 121 F CB -1.008 38.025 39.000 0.055 0.000 0.984 121 F HN 0.031 nan 8.300 nan 0.000 0.472 122 L N 0.048 121.288 121.223 0.029 0.000 2.129 122 L HA -0.249 4.090 4.340 -0.001 0.000 0.212 122 L C 2.453 179.385 176.870 0.103 0.000 1.087 122 L CA 1.650 56.437 54.840 -0.088 0.000 0.757 122 L CB -2.043 39.989 42.059 -0.045 0.000 0.896 122 L HN 0.312 nan 8.230 nan 0.000 0.434 123 F N -0.536 119.450 119.950 0.060 0.000 2.206 123 F HA -0.096 4.430 4.527 -0.001 0.000 0.298 123 F C 1.393 177.237 175.800 0.074 0.000 1.090 123 F CA 0.181 58.216 58.000 0.059 0.000 1.323 123 F CB 0.042 39.075 39.000 0.054 0.000 1.028 123 F HN -0.093 nan 8.300 nan 0.000 0.492 127 V N 2.949 122.715 119.914 -0.245 0.000 2.867 127 V HA 0.012 4.131 4.120 -0.001 0.000 0.260 127 V C 1.977 178.052 176.094 -0.032 0.000 1.099 127 V CA 2.090 64.279 62.300 -0.186 0.000 1.122 127 V CB -0.659 31.060 31.823 -0.174 0.000 0.708 127 V HN 0.571 nan 8.190 nan 0.000 0.490 128 A N 0.264 123.092 122.820 0.013 0.000 1.824 128 A HA 0.100 4.419 4.320 -0.001 0.000 0.215 128 A C 2.409 180.088 177.584 0.159 0.000 1.244 128 A CA 1.352 53.448 52.037 0.098 0.000 0.604 128 A CB -1.645 17.411 19.000 0.093 0.000 0.900 128 A HN 0.568 nan 8.150 nan 0.000 0.455 129 G N -0.348 108.501 108.800 0.083 0.000 2.475 129 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.220 129 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.220 129 G C 1.417 176.334 174.900 0.030 0.000 1.125 129 G CA 1.072 46.206 45.100 0.058 0.000 0.755 129 G HN 0.356 nan 8.290 nan 0.000 0.565 130 I N 0.271 120.829 120.570 -0.020 0.000 2.248 130 I HA -0.139 4.031 4.170 -0.001 0.000 0.248 130 I C 2.351 178.314 176.117 -0.258 0.000 1.107 130 I CA 1.350 62.569 61.300 -0.135 0.000 1.373 130 I CB -0.513 37.383 38.000 -0.174 0.000 1.055 130 I HN 0.334 nan 8.210 nan 0.000 0.418 131 F N 2.108 121.915 119.950 -0.239 0.000 2.220 131 F HA -0.079 4.448 4.527 -0.001 0.000 0.290 131 F C 2.258 177.991 175.800 -0.112 0.000 1.080 131 F CA 1.356 59.221 58.000 -0.225 0.000 1.318 131 F CB -1.044 37.882 39.000 -0.124 0.000 1.063 131 F HN 0.134 nan 8.300 nan 0.000 0.498 132 N N 0.420 118.909 118.700 -0.351 0.000 2.258 132 N HA -0.304 4.435 4.740 -0.001 0.000 0.187 132 N C 1.963 177.324 175.510 -0.247 0.000 1.012 132 N CA 1.785 54.567 53.050 -0.448 0.000 0.870 132 N CB -1.006 37.471 38.487 -0.016 0.000 0.977 132 N HN 0.553 nan 8.380 nan 0.000 0.434 133 Y N 1.608 121.748 120.300 -0.268 0.000 2.034 133 Y HA -0.236 4.314 4.550 -0.001 0.000 0.269 133 Y C 1.862 177.707 175.900 -0.092 0.000 1.125 133 Y CA 1.313 59.324 58.100 -0.149 0.000 1.097 133 Y CB -1.495 36.874 38.460 -0.151 0.000 0.978 133 Y HN -0.049 nan 8.280 nan 0.000 0.480 134 Y N 0.784 120.860 120.300 -0.374 0.000 2.221 134 Y HA -0.326 4.224 4.550 -0.001 0.000 0.280 134 Y C 2.865 178.383 175.900 -0.637 0.000 1.225 134 Y CA 1.307 59.019 58.100 -0.647 0.000 1.191 134 Y CB -1.140 36.844 38.460 -0.792 0.000 0.964 134 Y HN 0.242 nan 8.280 nan 0.000 0.530 135 L N -0.724 120.229 121.223 -0.449 0.000 1.988 135 L HA -0.231 4.108 4.340 -0.001 0.000 0.207 135 L C 2.384 179.071 176.870 -0.304 0.000 1.071 135 L CA 1.698 56.194 54.840 -0.574 0.000 0.744 135 L CB -1.087 40.677 42.059 -0.493 0.000 0.893 135 L HN 0.189 nan 8.230 nan 0.000 0.433 136 I N -0.548 119.989 120.570 -0.055 0.000 2.194 136 I HA -0.364 3.805 4.170 -0.001 0.000 0.246 136 I C 2.539 178.785 176.117 0.214 0.000 1.093 136 I CA 1.398 62.753 61.300 0.092 0.000 1.355 136 I CB -0.547 37.508 38.000 0.093 0.000 1.046 136 I HN 0.156 nan 8.210 nan 0.000 0.413 137 F N 2.018 122.051 119.950 0.138 0.000 2.000 137 F HA -0.236 4.290 4.527 -0.001 0.000 0.295 137 F C 2.263 178.200 175.800 0.227 0.000 1.159 137 F CA 1.351 59.485 58.000 0.223 0.000 1.171 137 F CB -1.080 38.126 39.000 0.343 0.000 0.971 137 F HN -0.089 nan 8.300 nan 0.000 0.479 138 F N 0.247 119.814 119.950 -0.639 0.000 2.184 138 F HA -0.202 4.325 4.527 -0.001 0.000 0.301 138 F C 1.666 177.421 175.800 -0.075 0.000 1.076 138 F CA 0.907 58.475 58.000 -0.720 0.000 1.295 138 F CB -1.506 37.031 39.000 -0.771 0.000 1.026 138 F HN -0.068 nan 8.300 nan 0.000 0.494 139 F N -0.012 119.967 119.950 0.049 0.000 2.954 139 F HA 0.324 4.851 4.527 -0.001 0.000 0.300 139 F C 1.844 177.645 175.800 0.002 0.000 1.206 139 F CA -0.932 57.070 58.000 0.004 0.000 1.345 139 F CB -1.215 37.795 39.000 0.017 0.000 1.206 139 F HN -0.140 nan 8.300 nan 0.000 0.537 140 G N -0.408 108.502 108.800 0.183 0.000 2.920 140 G HA2 -0.100 3.859 3.960 -0.001 0.000 0.208 140 G HA3 -0.100 3.859 3.960 -0.001 0.000 0.208 140 G C 1.195 176.100 174.900 0.009 0.000 1.159 140 G CA 0.354 45.523 45.100 0.116 0.000 0.784 140 G HN 0.368 nan 8.290 nan 0.000 0.535 141 S N 1.048 116.723 115.700 -0.041 0.000 3.048 141 S HA 0.079 4.549 4.470 -0.001 0.000 0.254 141 S C 0.581 175.035 174.600 -0.243 0.000 1.084 141 S CA 0.377 58.435 58.200 -0.237 0.000 1.195 141 S CB -0.157 62.887 63.200 -0.261 0.000 0.870 141 S HN 0.411 nan 8.310 nan 0.000 0.483 142 D N 0.385 120.713 120.400 -0.121 0.000 2.837 142 D HA 0.011 4.650 4.640 -0.001 0.000 0.340 142 D C 0.466 176.846 176.300 0.134 0.000 1.451 142 D CA -0.736 53.254 54.000 -0.017 0.000 0.798 142 D CB -1.059 39.760 40.800 0.033 0.000 1.169 142 D HN 0.360 nan 8.370 nan 0.000 0.449 143 F N 2.023 121.997 119.950 0.040 0.000 2.788 143 F HA 0.196 4.722 4.527 -0.001 0.000 0.300 143 F C 0.032 175.871 175.800 0.064 0.000 1.229 143 F CA -1.122 56.909 58.000 0.053 0.000 1.446 143 F CB -1.723 37.310 39.000 0.055 0.000 1.118 143 F HN 0.035 nan 8.300 nan 0.000 0.579 144 E N 0.567 121.064 120.200 0.495 0.000 1.631 144 E HA -0.361 3.988 4.350 -0.001 0.000 0.364 144 E C -0.207 176.578 176.600 0.308 0.000 1.325 144 E CA 0.697 57.288 56.400 0.318 0.000 1.348 144 E CB -1.036 28.768 29.700 0.173 0.000 0.377 144 E HN 0.463 nan 8.360 nan 0.000 0.363 145 N N 2.689 121.556 118.700 0.278 0.000 2.359 145 N HA -0.044 4.695 4.740 -0.001 0.000 0.261 145 N C -1.054 174.482 175.510 0.042 0.000 1.267 145 N CA 0.250 53.368 53.050 0.113 0.000 0.864 145 N CB 0.275 38.803 38.487 0.067 0.000 1.063 145 N HN 0.486 nan 8.380 nan 0.000 0.474 146 Y N 2.814 123.079 120.300 -0.058 0.000 2.328 146 Y HA 0.589 5.139 4.550 -0.001 0.000 0.337 146 Y C 0.073 175.949 175.900 -0.040 0.000 1.008 146 Y CA -1.068 57.003 58.100 -0.048 0.000 1.129 146 Y CB 0.887 39.300 38.460 -0.077 0.000 1.185 146 Y HN 0.322 nan 8.280 nan 0.000 0.476 147 I N 3.984 124.494 120.570 -0.101 0.000 4.147 147 I HA 0.402 4.571 4.170 -0.001 0.000 0.329 147 I C 1.331 177.463 176.117 0.025 0.000 1.424 147 I CA -0.031 61.184 61.300 -0.141 0.000 1.127 147 I CB -0.679 37.251 38.000 -0.118 0.000 1.128 147 I HN 1.063 nan 8.210 nan 0.000 0.417 148 A N 0.556 123.462 122.820 0.142 0.000 6.022 148 A HA -0.248 4.071 4.320 -0.001 0.000 0.308 148 A C 0.683 178.305 177.584 0.063 0.000 1.896 148 A CA 1.624 53.740 52.037 0.132 0.000 0.781 148 A CB -1.716 17.390 19.000 0.175 0.000 1.249 148 A HN 0.351 nan 8.150 nan 0.000 0.403 149 T N 0.000 114.584 114.554 0.050 0.000 3.816 149 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 149 T CA 0.000 62.118 62.100 0.029 0.000 1.349 149 T CB 0.000 68.882 68.868 0.023 0.000 0.612 149 T HN 0.000 nan 8.240 nan 0.000 0.658