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 3mvk_1_C DATA FIRST_RESID 5 DATA SEQUENCE IPKIIPPELL KVLCEXGHGD QLVIADGNFP AESIGKNAIV VRXDGHGGGE DATA SEQUENCE ILKAILTVFP LDTYVDKPAT LXEKVPGDTV ATPIWDVYAG LIKEHDERGA DATA SEQUENCE DAIGSLERFA FYEQAKNAYC VIASGESAQY ANLILQKGVV F VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.121 176.117 0.007 0.000 1.063 5 I CA 0.000 61.307 61.300 0.012 0.000 1.566 5 I CB 0.000 38.006 38.000 0.009 0.000 1.214 6 P HA 0.206 nan 4.420 nan 0.000 0.264 6 P C 0.903 178.194 177.300 -0.016 0.000 1.183 6 P CA -0.046 63.050 63.100 -0.007 0.000 0.763 6 P CB 0.781 32.471 31.700 -0.016 0.000 0.807 7 K N 3.467 123.859 120.400 -0.013 0.000 2.209 7 K HA -0.148 4.172 4.320 -0.000 0.000 0.204 7 K C 1.508 178.093 176.600 -0.027 0.000 1.048 7 K CA 1.816 58.097 56.287 -0.010 0.000 0.940 7 K CB -1.162 31.339 32.500 0.002 0.000 0.729 7 K HN 0.702 nan 8.250 nan 0.000 0.451 8 I N -1.079 119.450 120.570 -0.068 0.000 2.756 8 I HA 0.140 4.310 4.170 -0.000 0.000 0.262 8 I C 0.723 176.771 176.117 -0.115 0.000 1.225 8 I CA 0.284 61.500 61.300 -0.140 0.000 1.472 8 I CB -1.122 36.656 38.000 -0.369 0.000 1.094 8 I HN 0.227 nan 8.210 nan 0.000 0.454 9 I N 5.475 126.003 120.570 -0.070 0.000 2.363 9 I HA 0.180 4.350 4.170 -0.000 0.000 0.292 9 I C -1.766 174.341 176.117 -0.016 0.000 1.075 9 I CA -1.472 59.801 61.300 -0.045 0.000 1.333 9 I CB 0.392 38.373 38.000 -0.032 0.000 1.415 9 I HN 0.066 nan 8.210 nan 0.000 0.502 10 P HA 0.221 nan 4.420 nan 0.000 0.274 10 P C -2.332 174.974 177.300 0.009 0.000 1.246 10 P CA -1.505 61.601 63.100 0.009 0.000 0.795 10 P CB 0.260 31.971 31.700 0.017 0.000 1.006 11 P HA -0.175 nan 4.420 nan 0.000 0.215 11 P C 1.574 178.884 177.300 0.017 0.000 1.153 11 P CA 1.502 64.610 63.100 0.014 0.000 0.853 11 P CB -0.020 31.688 31.700 0.013 0.000 0.788 12 E N -0.681 119.529 120.200 0.016 0.000 2.118 12 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 12 E C 1.797 178.412 176.600 0.025 0.000 0.992 12 E CA 0.842 57.253 56.400 0.018 0.000 0.804 12 E CB -0.471 29.235 29.700 0.011 0.000 0.741 12 E HN 0.040 nan 8.360 nan 0.000 0.458 13 L N 0.650 121.884 121.223 0.019 0.000 2.109 13 L HA -0.061 4.279 4.340 -0.000 0.000 0.207 13 L C 2.202 179.092 176.870 0.032 0.000 1.086 13 L CA 1.060 55.912 54.840 0.021 0.000 0.760 13 L CB -0.530 41.530 42.059 0.001 0.000 0.910 13 L HN 0.252 nan 8.230 nan 0.000 0.437 14 L N 0.095 121.333 121.223 0.025 0.000 2.042 14 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 14 L C 2.583 179.478 176.870 0.041 0.000 1.076 14 L CA 2.184 57.042 54.840 0.029 0.000 0.749 14 L CB -0.844 41.227 42.059 0.019 0.000 0.893 14 L HN 0.405 nan 8.230 nan 0.000 0.432 15 K N -1.166 119.260 120.400 0.042 0.000 2.032 15 K HA -0.159 4.161 4.320 -0.000 0.000 0.209 15 K C 1.944 178.594 176.600 0.084 0.000 1.048 15 K CA 1.934 58.252 56.287 0.052 0.000 0.927 15 K CB -0.221 32.307 32.500 0.047 0.000 0.712 15 K HN 0.263 nan 8.250 nan 0.000 0.441 16 V N 1.796 121.777 119.914 0.112 0.000 2.287 16 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 16 V C 2.334 178.532 176.094 0.172 0.000 1.053 16 V CA 1.832 64.254 62.300 0.204 0.000 1.027 16 V CB -0.360 31.568 31.823 0.176 0.000 0.646 16 V HN 0.345 nan 8.190 nan 0.000 0.447 17 L N -1.010 120.290 121.223 0.128 0.000 2.083 17 L HA -0.225 4.115 4.340 -0.000 0.000 0.209 17 L C 2.609 179.531 176.870 0.086 0.000 1.083 17 L CA 1.586 56.516 54.840 0.150 0.000 0.752 17 L CB -0.654 41.488 42.059 0.138 0.000 0.899 17 L HN 0.466 nan 8.230 nan 0.000 0.433 18 C N -0.000 119.328 119.300 0.048 0.000 2.450 18 C HA -0.041 4.419 4.460 -0.000 0.000 0.279 18 C C 1.707 176.682 174.990 -0.026 0.000 1.335 18 C CA -0.029 58.992 59.018 0.005 0.000 1.749 18 C CB -0.644 27.101 27.740 0.007 0.000 1.963 18 C HN 0.390 nan 8.230 nan 0.000 0.501 22 H N 0.213 119.130 119.070 -0.256 0.000 3.091 22 H HA 0.360 4.915 4.556 -0.000 0.000 0.289 22 H C 1.495 176.692 175.328 -0.218 0.000 0.995 22 H CA 1.365 57.247 56.048 -0.276 0.000 1.461 22 H CB 0.127 29.689 29.762 -0.335 0.000 1.510 22 H HN 1.682 nan 8.280 nan 0.000 0.546 23 G N 4.258 112.969 108.800 -0.148 0.000 2.213 23 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.226 23 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.226 23 G C 0.024 174.868 174.900 -0.093 0.000 0.992 23 G CA 0.046 45.027 45.100 -0.199 0.000 0.632 23 G HN 0.630 nan 8.290 nan 0.000 0.511 24 D N 1.403 121.757 120.400 -0.076 0.000 2.399 24 D HA 0.451 5.091 4.640 -0.000 0.000 0.241 24 D C 0.740 177.084 176.300 0.073 0.000 1.133 24 D CA 0.596 54.581 54.000 -0.025 0.000 0.890 24 D CB 0.649 41.395 40.800 -0.089 0.000 1.201 24 D HN 0.516 nan 8.370 nan 0.000 0.432 25 Q N 0.545 120.400 119.800 0.093 0.000 2.345 25 Q HA 0.590 4.930 4.340 -0.000 0.000 0.268 25 Q C -0.729 175.331 176.000 0.101 0.000 1.054 25 Q CA -1.052 54.810 55.803 0.099 0.000 0.835 25 Q CB 2.199 30.950 28.738 0.021 0.000 1.339 25 Q HN 0.310 nan 8.270 nan 0.000 0.447 26 L N -1.719 119.522 121.223 0.029 0.000 2.333 26 L HA 0.831 5.171 4.340 -0.000 0.000 0.263 26 L C -0.993 175.808 176.870 -0.115 0.000 1.014 26 L CA -1.002 53.812 54.840 -0.043 0.000 0.820 26 L CB 1.372 43.367 42.059 -0.106 0.000 1.352 26 L HN 0.278 nan 8.230 nan 0.000 0.421 27 V N 2.671 122.517 119.914 -0.114 0.000 2.417 27 V HA 0.472 4.592 4.120 -0.000 0.000 0.291 27 V C 0.062 176.057 176.094 -0.165 0.000 1.024 27 V CA -0.320 61.889 62.300 -0.153 0.000 0.861 27 V CB 1.448 33.173 31.823 -0.163 0.000 0.985 27 V HN 0.665 nan 8.190 nan 0.000 0.436 28 I N 4.661 125.125 120.570 -0.176 0.000 2.291 28 I HA 0.513 4.683 4.170 -0.000 0.000 0.292 28 I C 0.686 176.702 176.117 -0.168 0.000 1.064 28 I CA 0.007 61.216 61.300 -0.151 0.000 1.269 28 I CB 1.065 38.969 38.000 -0.159 0.000 1.418 28 I HN 0.699 nan 8.210 nan 0.000 0.485 29 A N 5.420 128.123 122.820 -0.195 0.000 2.309 29 A HA 0.470 4.790 4.320 -0.000 0.000 0.298 29 A C -0.198 177.356 177.584 -0.049 0.000 1.165 29 A CA -0.759 51.096 52.037 -0.303 0.000 0.821 29 A CB 0.471 19.309 19.000 -0.270 0.000 1.102 29 A HN 0.753 nan 8.150 nan 0.000 0.500 30 D N 1.587 121.996 120.400 0.015 0.000 2.414 30 D HA 0.314 4.954 4.640 -0.000 0.000 0.251 30 D C 1.333 177.706 176.300 0.122 0.000 1.252 30 D CA 0.214 54.264 54.000 0.083 0.000 0.999 30 D CB 0.065 40.914 40.800 0.081 0.000 1.093 30 D HN 0.357 nan 8.370 nan 0.000 0.515 31 G N -0.820 108.031 108.800 0.085 0.000 2.432 31 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.219 31 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.219 31 G C 1.240 176.190 174.900 0.083 0.000 1.135 31 G CA 0.520 45.663 45.100 0.071 0.000 0.767 31 G HN 0.626 nan 8.290 nan 0.000 0.550 32 N N -1.129 117.627 118.700 0.094 0.000 2.422 32 N HA 0.155 4.895 4.740 -0.000 0.000 0.181 32 N C 0.093 175.682 175.510 0.132 0.000 1.080 32 N CA -0.517 52.582 53.050 0.082 0.000 0.893 32 N CB 0.135 38.649 38.487 0.045 0.000 0.973 32 N HN 0.282 nan 8.380 nan 0.000 0.456 33 F N 2.968 122.942 119.950 0.041 0.000 2.518 33 F HA 0.163 4.690 4.527 -0.000 0.000 0.359 33 F C -1.743 174.077 175.800 0.034 0.000 1.118 33 F CA -2.369 55.676 58.000 0.076 0.000 1.287 33 F CB 0.664 39.731 39.000 0.111 0.000 1.132 33 F HN 0.005 nan 8.300 nan 0.000 0.587 34 P HA 0.152 nan 4.420 nan 0.000 0.237 34 P C -0.245 176.955 177.300 -0.167 0.000 1.788 34 P CA 0.186 63.088 63.100 -0.329 0.000 1.061 34 P CB 0.364 31.769 31.700 -0.492 0.000 1.967 35 A N 2.884 125.790 122.820 0.144 0.000 1.898 35 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 35 A C 2.106 179.762 177.584 0.121 0.000 1.181 35 A CA 1.181 53.392 52.037 0.291 0.000 0.620 35 A CB -0.475 18.678 19.000 0.255 0.000 0.819 35 A HN 0.236 nan 8.150 nan 0.000 0.442 36 E N 0.476 120.704 120.200 0.047 0.000 2.072 36 E HA -0.126 4.224 4.350 -0.000 0.000 0.190 36 E C 2.519 179.113 176.600 -0.009 0.000 0.982 36 E CA 1.522 57.932 56.400 0.016 0.000 0.803 36 E CB -0.502 29.199 29.700 0.002 0.000 0.755 36 E HN 0.759 nan 8.360 nan 0.000 0.453 37 S N 1.030 116.704 115.700 -0.044 0.000 2.357 37 S HA -0.073 4.397 4.470 -0.000 0.000 0.221 37 S C 2.104 176.668 174.600 -0.060 0.000 1.031 37 S CA 0.514 58.674 58.200 -0.067 0.000 0.982 37 S CB -0.307 62.827 63.200 -0.110 0.000 0.853 37 S HN 0.045 nan 8.310 nan 0.000 0.458 38 I N 2.784 123.308 120.570 -0.076 0.000 2.208 38 I HA -0.078 4.092 4.170 -0.000 0.000 0.245 38 I C 2.419 178.567 176.117 0.051 0.000 1.097 38 I CA 1.666 62.959 61.300 -0.011 0.000 1.363 38 I CB -1.904 36.125 38.000 0.048 0.000 1.051 38 I HN 0.548 nan 8.210 nan 0.000 0.413 39 G N 0.120 108.957 108.800 0.062 0.000 3.383 39 G HA2 0.093 4.053 3.960 -0.000 0.000 0.251 39 G HA3 0.093 4.053 3.960 -0.000 0.000 0.251 39 G C 1.600 176.502 174.900 0.002 0.000 1.203 39 G CA 0.598 45.721 45.100 0.039 0.000 0.852 39 G HN 0.451 nan 8.290 nan 0.000 0.531 40 K N 0.786 121.184 120.400 -0.003 0.000 2.211 40 K HA -0.062 4.258 4.320 -0.000 0.000 0.204 40 K C 1.615 178.204 176.600 -0.019 0.000 1.047 40 K CA 1.355 57.634 56.287 -0.013 0.000 0.935 40 K CB -0.425 32.066 32.500 -0.015 0.000 0.728 40 K HN 0.381 nan 8.250 nan 0.000 0.452 41 N N -0.366 118.324 118.700 -0.017 0.000 2.251 41 N HA 0.317 5.057 4.740 -0.000 0.000 0.217 41 N C -0.051 175.431 175.510 -0.046 0.000 1.124 41 N CA 0.603 53.640 53.050 -0.023 0.000 0.843 41 N CB 0.915 39.397 38.487 -0.008 0.000 1.024 41 N HN 0.597 nan 8.380 nan 0.000 0.501 42 A N 0.005 122.787 122.820 -0.063 0.000 2.443 42 A HA 0.737 5.057 4.320 -0.000 0.000 0.278 42 A C -0.565 176.927 177.584 -0.154 0.000 1.252 42 A CA -0.574 51.387 52.037 -0.127 0.000 0.816 42 A CB 0.897 19.845 19.000 -0.087 0.000 1.369 42 A HN 0.080 nan 8.150 nan 0.000 0.446 43 I N 0.954 121.382 120.570 -0.237 0.000 2.304 43 I HA 0.338 4.508 4.170 -0.000 0.000 0.291 43 I C -0.864 175.192 176.117 -0.103 0.000 1.018 43 I CA -0.431 60.759 61.300 -0.183 0.000 1.260 43 I CB 1.414 39.260 38.000 -0.257 0.000 1.390 43 I HN 0.187 nan 8.210 nan 0.000 0.475 44 V N 7.755 127.635 119.914 -0.056 0.000 2.350 44 V HA 0.290 4.410 4.120 -0.000 0.000 0.276 44 V C 0.087 176.173 176.094 -0.013 0.000 1.028 44 V CA -0.622 61.666 62.300 -0.020 0.000 0.860 44 V CB 1.642 33.466 31.823 0.002 0.000 0.990 44 V HN 0.379 nan 8.190 nan 0.000 0.453 45 V N 6.585 126.495 119.914 -0.007 0.000 2.370 45 V HA 0.521 4.641 4.120 -0.000 0.000 0.283 45 V C 0.451 176.556 176.094 0.018 0.000 1.023 45 V CA -0.854 61.448 62.300 0.002 0.000 0.857 45 V CB 1.511 33.333 31.823 -0.003 0.000 0.985 45 V HN 0.767 nan 8.190 nan 0.000 0.443 49 G N -0.407 108.280 108.800 -0.189 0.000 3.233 49 G HA2 0.084 4.044 3.960 -0.000 0.000 0.227 49 G HA3 0.084 4.044 3.960 -0.000 0.000 0.227 49 G C 0.112 174.748 174.900 -0.440 0.000 1.175 49 G CA 0.245 45.150 45.100 -0.325 0.000 0.781 49 G HN 0.175 nan 8.290 nan 0.000 0.542 50 H N -0.626 118.454 119.070 0.017 0.000 2.690 50 H HA 0.526 5.082 4.556 -0.000 0.000 0.368 50 H C 0.281 175.626 175.328 0.028 0.000 1.150 50 H CA -0.508 55.552 56.048 0.020 0.000 1.174 50 H CB 1.780 31.553 29.762 0.018 0.000 1.684 50 H HN 0.115 nan 8.280 nan 0.000 0.538 51 G N -0.321 108.583 108.800 0.173 0.000 2.528 51 G HA2 0.330 4.290 3.960 -0.000 0.000 0.289 51 G HA3 0.330 4.290 3.960 -0.000 0.000 0.289 51 G C 0.992 175.974 174.900 0.138 0.000 1.192 51 G CA -0.083 45.090 45.100 0.121 0.000 0.921 51 G HN 0.627 nan 8.290 nan 0.000 0.512 52 G N -0.175 108.723 108.800 0.163 0.000 2.402 52 G HA2 0.033 3.993 3.960 -0.000 0.000 0.216 52 G HA3 0.033 3.993 3.960 -0.000 0.000 0.216 52 G C 1.723 176.818 174.900 0.325 0.000 1.162 52 G CA 1.460 46.717 45.100 0.260 0.000 0.777 52 G HN 0.913 nan 8.290 nan 0.000 0.539 53 G N 1.475 110.446 108.800 0.285 0.000 2.459 53 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.217 53 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.217 53 G C 1.636 176.623 174.900 0.145 0.000 1.183 53 G CA 1.357 46.603 45.100 0.243 0.000 0.776 53 G HN 0.648 nan 8.290 nan 0.000 0.552 54 E N 0.174 120.435 120.200 0.102 0.000 2.150 54 E HA -0.054 4.296 4.350 -0.000 0.000 0.193 54 E C 2.389 178.994 176.600 0.009 0.000 0.985 54 E CA 0.769 57.202 56.400 0.054 0.000 0.814 54 E CB -0.346 29.385 29.700 0.053 0.000 0.752 54 E HN 0.510 nan 8.360 nan 0.000 0.466 55 I N 0.617 121.195 120.570 0.014 0.000 2.202 55 I HA -0.209 3.961 4.170 -0.000 0.000 0.242 55 I C 2.526 178.609 176.117 -0.057 0.000 1.091 55 I CA 0.564 61.840 61.300 -0.040 0.000 1.368 55 I CB -0.179 37.805 38.000 -0.027 0.000 1.058 55 I HN 0.145 nan 8.210 nan 0.000 0.410 56 L N 1.319 122.520 121.223 -0.036 0.000 2.012 56 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 56 L C 2.480 179.331 176.870 -0.031 0.000 1.073 56 L CA 1.964 56.755 54.840 -0.081 0.000 0.748 56 L CB -0.707 41.297 42.059 -0.091 0.000 0.891 56 L HN 0.108 nan 8.230 nan 0.000 0.431 57 K N -0.792 119.626 120.400 0.031 0.000 2.044 57 K HA -0.234 4.086 4.320 -0.000 0.000 0.210 57 K C 1.974 178.592 176.600 0.029 0.000 1.049 57 K CA 1.699 58.022 56.287 0.060 0.000 0.927 57 K CB -0.325 32.218 32.500 0.071 0.000 0.713 57 K HN 0.477 nan 8.250 nan 0.000 0.443 58 A N 1.060 123.874 122.820 -0.009 0.000 1.873 58 A HA -0.120 4.200 4.320 -0.000 0.000 0.215 58 A C 2.122 179.680 177.584 -0.043 0.000 1.186 58 A CA 1.537 53.559 52.037 -0.026 0.000 0.616 58 A CB -0.565 18.402 19.000 -0.056 0.000 0.823 58 A HN 0.367 nan 8.150 nan 0.000 0.442 59 I N -0.243 120.278 120.570 -0.082 0.000 2.226 59 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 59 I C 2.113 178.183 176.117 -0.078 0.000 1.100 59 I CA 1.111 62.343 61.300 -0.114 0.000 1.374 59 I CB -0.238 37.614 38.000 -0.247 0.000 1.057 59 I HN 0.275 nan 8.210 nan 0.000 0.413 60 L N 0.318 121.467 121.223 -0.123 0.000 2.465 60 L HA -0.131 4.209 4.340 -0.000 0.000 0.224 60 L C 2.625 179.221 176.870 -0.456 0.000 1.145 60 L CA 1.348 56.026 54.840 -0.271 0.000 0.834 60 L CB -0.854 41.022 42.059 -0.305 0.000 0.944 60 L HN 0.446 nan 8.230 nan 0.000 0.451 61 T N -3.024 111.435 114.554 -0.158 0.000 2.962 61 T HA -0.077 4.273 4.350 -0.000 0.000 0.270 61 T C 1.335 176.025 174.700 -0.016 0.000 1.088 61 T CA 1.227 63.313 62.100 -0.023 0.000 1.127 61 T CB -0.092 68.809 68.868 0.055 0.000 0.883 61 T HN 0.294 nan 8.240 nan 0.000 0.493 62 V N -3.728 116.180 119.914 -0.009 0.000 3.398 62 V HA 0.559 4.679 4.120 -0.000 0.000 0.298 62 V C -0.023 176.113 176.094 0.070 0.000 1.496 62 V CA -0.957 61.360 62.300 0.029 0.000 1.044 62 V CB -0.520 31.326 31.823 0.039 0.000 0.880 62 V HN 0.335 nan 8.190 nan 0.000 0.443 63 F N 4.537 124.414 119.950 -0.122 0.000 2.434 63 F HA 0.826 5.353 4.527 -0.000 0.000 0.355 63 F C -2.686 173.046 175.800 -0.115 0.000 1.115 63 F CA -2.504 55.433 58.000 -0.105 0.000 1.010 63 F CB 2.139 41.080 39.000 -0.098 0.000 1.234 63 F HN -0.026 nan 8.300 nan 0.000 0.439 64 P HA 0.198 nan 4.420 nan 0.000 0.280 64 P C -0.791 176.405 177.300 -0.173 0.000 1.244 64 P CA -0.138 62.869 63.100 -0.155 0.000 0.784 64 P CB 1.568 33.169 31.700 -0.167 0.000 0.913 65 L N 2.353 123.583 121.223 0.012 0.000 2.349 65 L HA 0.206 4.546 4.340 -0.000 0.000 0.275 65 L C 1.072 177.969 176.870 0.045 0.000 1.115 65 L CA -0.499 54.383 54.840 0.069 0.000 0.820 65 L CB 0.074 42.202 42.059 0.116 0.000 1.135 65 L HN 0.343 nan 8.230 nan 0.000 0.445 66 D N 1.270 121.709 120.400 0.066 0.000 2.487 66 D HA -0.038 4.602 4.640 -0.000 0.000 0.243 66 D C 1.062 177.467 176.300 0.175 0.000 1.154 66 D CA 0.155 54.235 54.000 0.133 0.000 0.876 66 D CB 1.197 42.093 40.800 0.160 0.000 1.161 66 D HN 0.659 nan 8.370 nan 0.000 0.478 67 T N 0.736 115.438 114.554 0.247 0.000 3.060 67 T HA 0.006 4.356 4.350 -0.000 0.000 0.249 67 T C 1.570 176.358 174.700 0.146 0.000 1.079 67 T CA 0.211 62.416 62.100 0.174 0.000 1.013 67 T CB -0.392 68.560 68.868 0.140 0.000 0.975 67 T HN 0.428 nan 8.240 nan 0.000 0.518 68 Y N 2.121 122.499 120.300 0.130 0.000 2.529 68 Y HA 0.324 4.874 4.550 -0.000 0.000 0.290 68 Y C 1.129 177.066 175.900 0.061 0.000 1.177 68 Y CA -0.558 57.613 58.100 0.118 0.000 1.305 68 Y CB 0.276 38.849 38.460 0.189 0.000 1.047 68 Y HN 0.265 nan 8.280 nan 0.000 0.522 69 V N -4.606 115.414 119.914 0.177 0.000 2.914 69 V HA 0.371 4.491 4.120 -0.000 0.000 0.314 69 V C 0.173 176.305 176.094 0.063 0.000 1.084 69 V CA -1.006 61.350 62.300 0.093 0.000 0.963 69 V CB 1.981 33.846 31.823 0.071 0.000 1.025 69 V HN -0.155 nan 8.190 nan 0.000 0.432 70 D N 1.018 121.441 120.400 0.038 0.000 2.144 70 D HA 0.008 4.648 4.640 -0.000 0.000 0.200 70 D C 0.560 176.876 176.300 0.027 0.000 0.978 70 D CA 1.596 55.612 54.000 0.026 0.000 0.833 70 D CB 0.225 41.035 40.800 0.015 0.000 0.961 70 D HN 0.660 nan 8.370 nan 0.000 0.470 71 K N 0.891 121.305 120.400 0.025 0.000 2.624 71 K HA 0.186 4.506 4.320 -0.000 0.000 0.200 71 K C -2.060 174.552 176.600 0.020 0.000 1.036 71 K CA -1.119 55.178 56.287 0.016 0.000 1.029 71 K CB 2.490 34.991 32.500 0.001 0.000 1.317 71 K HN -0.066 nan 8.250 nan 0.000 0.555 72 P HA -0.065 nan 4.420 nan 0.000 0.233 72 P C -0.104 177.215 177.300 0.031 0.000 1.167 72 P CA 0.402 63.531 63.100 0.048 0.000 0.770 72 P CB 0.390 32.137 31.700 0.079 0.000 0.837 73 A N -0.163 122.660 122.820 0.006 0.000 2.317 73 A HA 0.621 4.941 4.320 -0.000 0.000 0.327 73 A C -0.291 177.271 177.584 -0.038 0.000 1.178 73 A CA -0.207 51.812 52.037 -0.029 0.000 0.817 73 A CB 0.790 19.763 19.000 -0.045 0.000 1.189 73 A HN -0.051 nan 8.150 nan 0.000 0.489 74 T N 3.139 117.673 114.554 -0.034 0.000 2.841 74 T HA 0.536 4.886 4.350 -0.000 0.000 0.285 74 T C -0.119 174.652 174.700 0.118 0.000 0.991 74 T CA -0.195 61.910 62.100 0.009 0.000 0.966 74 T CB 0.742 69.603 68.868 -0.012 0.000 0.962 74 T HN 0.493 nan 8.240 nan 0.000 0.438 78 K N 0.901 121.088 120.400 -0.354 0.000 2.355 78 K HA 0.196 4.516 4.320 -0.000 0.000 0.270 78 K C 0.311 176.825 176.600 -0.144 0.000 1.003 78 K CA -0.404 55.490 56.287 -0.655 0.000 0.957 78 K CB 0.289 32.417 32.500 -0.621 0.000 0.939 78 K HN 0.346 nan 8.250 nan 0.000 0.482 79 V N 0.450 120.398 119.914 0.057 0.000 2.694 79 V HA -0.022 4.098 4.120 -0.000 0.000 0.306 79 V C -1.705 174.417 176.094 0.047 0.000 1.054 79 V CA -1.063 61.294 62.300 0.094 0.000 1.161 79 V CB 0.439 32.350 31.823 0.146 0.000 0.916 79 V HN 0.661 nan 8.190 nan 0.000 0.490 80 P HA -0.112 nan 4.420 nan 0.000 0.218 80 P C 1.561 178.876 177.300 0.026 0.000 1.152 80 P CA 2.157 65.275 63.100 0.030 0.000 0.857 80 P CB -0.064 31.659 31.700 0.038 0.000 0.787 81 G N -1.707 107.114 108.800 0.035 0.000 2.572 81 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.216 81 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.216 81 G C 0.326 175.241 174.900 0.024 0.000 1.133 81 G CA 0.036 45.153 45.100 0.028 0.000 0.791 81 G HN 0.222 nan 8.290 nan 0.000 0.538 82 D N -0.064 120.355 120.400 0.032 0.000 2.325 82 D HA 0.297 4.937 4.640 -0.000 0.000 0.251 82 D C 0.699 177.002 176.300 0.005 0.000 1.196 82 D CA 0.008 54.034 54.000 0.043 0.000 0.866 82 D CB 1.372 42.245 40.800 0.122 0.000 1.101 82 D HN -0.073 nan 8.370 nan 0.000 0.476 83 T N 3.049 117.603 114.554 -0.001 0.000 3.092 83 T HA 0.108 4.458 4.350 -0.000 0.000 0.258 83 T C 0.578 175.253 174.700 -0.043 0.000 1.031 83 T CA -0.303 61.781 62.100 -0.027 0.000 0.925 83 T CB -0.166 68.690 68.868 -0.020 0.000 1.036 83 T HN 0.223 nan 8.240 nan 0.000 0.544 84 V N 2.671 122.572 119.914 -0.022 0.000 2.928 84 V HA 0.460 4.580 4.120 -0.000 0.000 0.307 84 V C 0.781 176.810 176.094 -0.108 0.000 1.105 84 V CA -0.041 62.234 62.300 -0.041 0.000 1.223 84 V CB 0.162 31.983 31.823 -0.004 0.000 0.930 84 V HN 0.578 nan 8.190 nan 0.000 0.499 85 A N 4.549 127.299 122.820 -0.117 0.000 2.462 85 A HA 0.505 4.825 4.320 -0.000 0.000 0.243 85 A C 0.671 178.103 177.584 -0.253 0.000 1.076 85 A CA 0.403 52.340 52.037 -0.167 0.000 0.773 85 A CB 0.128 19.057 19.000 -0.119 0.000 1.010 85 A HN 1.392 nan 8.150 nan 0.000 0.493 86 T N 0.372 114.688 114.554 -0.395 0.000 3.444 86 T HA 0.428 4.778 4.350 -0.000 0.000 0.265 86 T C -1.808 172.647 174.700 -0.408 0.000 1.537 86 T CA -1.030 60.693 62.100 -0.629 0.000 1.530 86 T CB 0.626 68.555 68.868 -1.566 0.000 0.958 86 T HN 0.491 nan 8.240 nan 0.000 0.684 87 P HA -0.069 nan 4.420 nan 0.000 0.219 87 P C 1.486 178.715 177.300 -0.117 0.000 1.146 87 P CA 0.460 63.481 63.100 -0.132 0.000 0.808 87 P CB 0.273 31.912 31.700 -0.102 0.000 0.779 88 I N -1.866 118.602 120.570 -0.171 0.000 2.614 88 I HA -0.169 4.001 4.170 -0.000 0.000 0.258 88 I C 1.841 177.826 176.117 -0.220 0.000 1.189 88 I CA 0.943 62.085 61.300 -0.263 0.000 1.462 88 I CB -0.276 37.509 38.000 -0.359 0.000 1.092 88 I HN -0.131 nan 8.210 nan 0.000 0.442 89 W N 1.226 122.395 121.300 -0.219 0.000 2.363 89 W HA -0.185 4.475 4.660 -0.000 0.000 0.296 89 W C 2.313 178.825 176.519 -0.012 0.000 1.212 89 W CA 0.678 57.986 57.345 -0.062 0.000 1.260 89 W CB -1.195 28.270 29.460 0.007 0.000 1.131 89 W HN 0.238 nan 8.180 nan 0.000 0.530 90 D N -0.361 120.151 120.400 0.187 0.000 2.183 90 D HA -0.104 4.536 4.640 -0.000 0.000 0.203 90 D C 2.287 178.641 176.300 0.090 0.000 0.969 90 D CA 1.218 55.291 54.000 0.122 0.000 0.842 90 D CB -0.407 40.437 40.800 0.073 0.000 0.957 90 D HN -0.002 nan 8.370 nan 0.000 0.484 91 V N 1.368 121.302 119.914 0.033 0.000 2.255 91 V HA -0.282 3.837 4.120 -0.000 0.000 0.247 91 V C 2.290 178.477 176.094 0.154 0.000 1.051 91 V CA 1.485 63.806 62.300 0.036 0.000 1.018 91 V CB -0.720 31.070 31.823 -0.055 0.000 0.641 91 V HN 0.111 nan 8.190 nan 0.000 0.445 92 Y N 0.748 121.110 120.300 0.103 0.000 2.128 92 Y HA -0.215 4.335 4.550 -0.000 0.000 0.284 92 Y C 2.607 178.548 175.900 0.068 0.000 1.154 92 Y CA 0.959 59.106 58.100 0.079 0.000 1.149 92 Y CB -1.570 36.934 38.460 0.072 0.000 0.976 92 Y HN 0.214 nan 8.280 nan 0.000 0.505 93 A N 0.175 123.139 122.820 0.241 0.000 1.908 93 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 93 A C 2.701 180.359 177.584 0.123 0.000 1.181 93 A CA 2.019 54.147 52.037 0.150 0.000 0.627 93 A CB -1.482 17.594 19.000 0.127 0.000 0.818 93 A HN 0.473 nan 8.150 nan 0.000 0.445 94 G N -0.251 108.620 108.800 0.118 0.000 2.440 94 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.218 94 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.218 94 G C 1.550 176.510 174.900 0.099 0.000 1.154 94 G CA 1.099 46.254 45.100 0.091 0.000 0.767 94 G HN 0.450 nan 8.290 nan 0.000 0.552 95 L N -0.084 121.219 121.223 0.134 0.000 2.093 95 L HA 0.061 4.401 4.340 -0.000 0.000 0.208 95 L C 2.808 179.781 176.870 0.173 0.000 1.085 95 L CA 0.462 55.391 54.840 0.147 0.000 0.755 95 L CB -0.295 41.865 42.059 0.168 0.000 0.904 95 L HN 0.185 nan 8.230 nan 0.000 0.435 96 I N -0.084 120.575 120.570 0.149 0.000 2.252 96 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 96 I C 2.615 178.812 176.117 0.134 0.000 1.102 96 I CA 0.975 62.362 61.300 0.144 0.000 1.385 96 I CB -0.143 37.918 38.000 0.100 0.000 1.064 96 I HN 0.148 nan 8.210 nan 0.000 0.414 97 K N 1.426 121.883 120.400 0.095 0.000 2.152 97 K HA -0.237 4.083 4.320 -0.000 0.000 0.206 97 K C 1.834 178.451 176.600 0.028 0.000 1.048 97 K CA 1.577 57.900 56.287 0.061 0.000 0.933 97 K CB -0.171 32.358 32.500 0.049 0.000 0.721 97 K HN 0.244 nan 8.250 nan 0.000 0.447 98 E N -1.426 118.777 120.200 0.005 0.000 2.209 98 E HA -0.188 4.162 4.350 -0.000 0.000 0.196 98 E C 1.109 177.543 176.600 -0.275 0.000 0.993 98 E CA 1.488 57.806 56.400 -0.137 0.000 0.819 98 E CB -0.003 29.580 29.700 -0.196 0.000 0.745 98 E HN 0.546 nan 8.360 nan 0.000 0.477 99 H N -1.935 117.160 119.070 0.041 0.000 2.855 99 H HA 0.216 4.772 4.556 -0.000 0.000 0.259 99 H C -0.266 175.087 175.328 0.043 0.000 0.972 99 H CA 0.088 56.161 56.048 0.043 0.000 1.213 99 H CB 1.020 30.815 29.762 0.054 0.000 1.451 99 H HN -0.119 nan 8.280 nan 0.000 0.484 100 D N 0.042 120.528 120.400 0.143 0.000 2.736 100 D HA 0.042 4.682 4.640 -0.000 0.000 0.243 100 D C 0.143 176.482 176.300 0.065 0.000 1.304 100 D CA -0.138 53.923 54.000 0.102 0.000 0.934 100 D CB 1.681 42.547 40.800 0.109 0.000 1.382 100 D HN 0.059 nan 8.370 nan 0.000 0.571 101 E N 1.897 122.124 120.200 0.045 0.000 2.331 101 E HA -0.135 4.215 4.350 -0.000 0.000 0.199 101 E C 1.641 178.260 176.600 0.031 0.000 1.008 101 E CA 1.119 57.536 56.400 0.030 0.000 0.843 101 E CB 0.271 29.982 29.700 0.018 0.000 0.761 101 E HN 0.389 nan 8.360 nan 0.000 0.507 102 R N -0.589 119.933 120.500 0.037 0.000 2.148 102 R HA -0.001 4.339 4.340 -0.000 0.000 0.227 102 R C 1.708 178.031 176.300 0.038 0.000 1.103 102 R CA 0.470 56.590 56.100 0.034 0.000 0.983 102 R CB -0.445 29.876 30.300 0.035 0.000 0.874 102 R HN 0.261 nan 8.270 nan 0.000 0.451 103 G N 0.669 109.498 108.800 0.048 0.000 2.684 103 G HA2 -0.473 3.487 3.960 -0.000 0.000 0.332 103 G HA3 -0.473 3.487 3.960 -0.000 0.000 0.332 103 G C 1.036 175.968 174.900 0.053 0.000 1.306 103 G CA 0.939 46.072 45.100 0.055 0.000 1.002 103 G HN 0.431 nan 8.290 nan 0.000 0.545 104 A N -0.936 121.916 122.820 0.053 0.000 2.032 104 A HA -0.051 4.269 4.320 -0.000 0.000 0.221 104 A C 1.978 179.580 177.584 0.030 0.000 1.165 104 A CA 2.599 54.666 52.037 0.050 0.000 0.645 104 A CB -0.522 18.513 19.000 0.058 0.000 0.807 104 A HN 0.635 nan 8.150 nan 0.000 0.453 105 D N -0.190 120.226 120.400 0.028 0.000 2.312 105 D HA 0.053 4.693 4.640 -0.000 0.000 0.211 105 D C 1.839 178.148 176.300 0.015 0.000 0.964 105 D CA 1.114 55.125 54.000 0.019 0.000 0.877 105 D CB -0.204 40.607 40.800 0.019 0.000 0.924 105 D HN 0.482 nan 8.370 nan 0.000 0.515 106 A N 0.209 123.042 122.820 0.022 0.000 2.238 106 A HA 0.095 4.415 4.320 -0.000 0.000 0.208 106 A C 1.017 178.604 177.584 0.006 0.000 1.177 106 A CA 0.007 52.058 52.037 0.022 0.000 0.804 106 A CB -0.197 18.826 19.000 0.038 0.000 0.823 106 A HN 0.129 nan 8.150 nan 0.000 0.482 107 I N 0.324 120.887 120.570 -0.011 0.000 2.312 107 I HA 0.468 4.638 4.170 -0.000 0.000 0.290 107 I C 0.878 176.954 176.117 -0.068 0.000 1.008 107 I CA -0.497 60.774 61.300 -0.047 0.000 1.226 107 I CB 1.476 39.433 38.000 -0.071 0.000 1.371 107 I HN 0.160 nan 8.210 nan 0.000 0.468 108 G N 3.881 112.642 108.800 -0.064 0.000 2.795 108 G HA2 0.783 4.743 3.960 -0.000 0.000 0.267 108 G HA3 0.783 4.743 3.960 -0.000 0.000 0.267 108 G C -0.782 174.064 174.900 -0.089 0.000 1.362 108 G CA -0.425 44.638 45.100 -0.061 0.000 1.048 108 G HN 0.633 nan 8.290 nan 0.000 0.547 109 S N -1.772 113.894 115.700 -0.055 0.000 2.596 109 S HA 0.760 5.230 4.470 -0.000 0.000 0.270 109 S C -1.314 173.306 174.600 0.033 0.000 1.155 109 S CA -0.797 57.379 58.200 -0.039 0.000 0.827 109 S CB 1.724 64.852 63.200 -0.120 0.000 1.130 109 S HN 0.584 nan 8.310 nan 0.000 0.467 110 L N 1.200 122.487 121.223 0.106 0.000 2.422 110 L HA 0.555 4.895 4.340 -0.000 0.000 0.264 110 L C -0.123 176.814 176.870 0.112 0.000 0.984 110 L CA -0.745 54.172 54.840 0.128 0.000 0.819 110 L CB 2.003 44.175 42.059 0.189 0.000 1.330 110 L HN 0.834 nan 8.230 nan 0.000 0.410 111 E N 2.792 123.043 120.200 0.084 0.000 2.467 111 E HA -0.082 4.268 4.350 -0.000 0.000 0.264 111 E C 0.928 177.561 176.600 0.055 0.000 1.020 111 E CA 0.266 56.708 56.400 0.070 0.000 0.945 111 E CB 0.952 30.709 29.700 0.096 0.000 0.942 111 E HN 0.595 nan 8.360 nan 0.000 0.449 112 R N 2.990 123.466 120.500 -0.041 0.000 2.162 112 R HA -0.243 4.097 4.340 -0.000 0.000 0.245 112 R C 2.071 178.105 176.300 -0.443 0.000 1.129 112 R CA 2.569 58.481 56.100 -0.314 0.000 0.940 112 R CB -0.400 29.666 30.300 -0.390 0.000 0.875 112 R HN 0.594 nan 8.270 nan 0.000 0.437 113 F N 0.073 119.997 119.950 -0.044 0.000 2.259 113 F HA 0.028 4.555 4.527 -0.000 0.000 0.298 113 F C 2.532 178.408 175.800 0.126 0.000 1.088 113 F CA 0.963 59.012 58.000 0.081 0.000 1.358 113 F CB -0.407 38.665 39.000 0.121 0.000 1.040 113 F HN 0.224 nan 8.300 nan 0.000 0.505 114 A N -0.362 122.603 122.820 0.241 0.000 1.972 114 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 114 A C 2.072 179.752 177.584 0.160 0.000 1.169 114 A CA 1.232 53.374 52.037 0.175 0.000 0.635 114 A CB -1.296 17.782 19.000 0.131 0.000 0.810 114 A HN 0.420 nan 8.150 nan 0.000 0.446 115 F N -0.734 119.211 119.950 -0.009 0.000 2.102 115 F HA -0.181 4.346 4.527 -0.000 0.000 0.298 115 F C 2.137 178.005 175.800 0.112 0.000 1.105 115 F CA 1.722 59.718 58.000 -0.007 0.000 1.239 115 F CB -0.235 38.705 39.000 -0.099 0.000 0.991 115 F HN 0.300 nan 8.300 nan 0.000 0.474 116 Y N 0.995 121.506 120.300 0.352 0.000 2.165 116 Y HA -0.216 4.334 4.550 -0.000 0.000 0.286 116 Y C 2.512 178.488 175.900 0.127 0.000 1.155 116 Y CA 1.342 59.582 58.100 0.233 0.000 1.164 116 Y CB -1.163 37.355 38.460 0.097 0.000 0.978 116 Y HN 0.103 nan 8.280 nan 0.000 0.513 117 E N -0.213 120.149 120.200 0.270 0.000 2.077 117 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 117 E C 2.183 178.830 176.600 0.078 0.000 0.989 117 E CA 1.214 57.708 56.400 0.158 0.000 0.800 117 E CB -0.320 29.464 29.700 0.139 0.000 0.746 117 E HN 0.450 nan 8.360 nan 0.000 0.452 118 Q N 0.797 120.608 119.800 0.020 0.000 2.084 118 Q HA -0.034 4.306 4.340 -0.000 0.000 0.202 118 Q C 1.990 177.943 176.000 -0.078 0.000 0.978 118 Q CA 1.918 57.682 55.803 -0.065 0.000 0.844 118 Q CB -0.482 28.159 28.738 -0.163 0.000 0.898 118 Q HN 0.209 nan 8.270 nan 0.000 0.426 119 A N 0.580 123.350 122.820 -0.084 0.000 1.978 119 A HA -0.229 4.091 4.320 -0.000 0.000 0.220 119 A C 1.909 179.540 177.584 0.077 0.000 1.170 119 A CA 1.767 53.806 52.037 0.003 0.000 0.636 119 A CB -0.519 18.621 19.000 0.233 0.000 0.810 119 A HN 0.419 nan 8.150 nan 0.000 0.448 120 K N -0.328 120.127 120.400 0.092 0.000 2.360 120 K HA -0.082 4.238 4.320 -0.000 0.000 0.201 120 K C 0.724 177.348 176.600 0.041 0.000 1.046 120 K CA 1.050 57.378 56.287 0.068 0.000 0.945 120 K CB -0.100 32.438 32.500 0.064 0.000 0.750 120 K HN 0.382 nan 8.250 nan 0.000 0.464 121 N N 0.282 118.999 118.700 0.029 0.000 2.280 121 N HA 0.054 4.794 4.740 -0.000 0.000 0.192 121 N C -0.130 175.401 175.510 0.034 0.000 1.109 121 N CA 0.079 53.144 53.050 0.025 0.000 0.855 121 N CB 0.418 38.911 38.487 0.011 0.000 0.974 121 N HN 0.085 nan 8.380 nan 0.000 0.482 122 A N 0.092 122.929 122.820 0.029 0.000 2.445 122 A HA 0.023 4.343 4.320 -0.000 0.000 0.242 122 A C 0.949 178.585 177.584 0.087 0.000 1.075 122 A CA -0.257 51.809 52.037 0.048 0.000 0.777 122 A CB 0.189 19.198 19.000 0.014 0.000 1.013 122 A HN 0.327 nan 8.150 nan 0.000 0.493 123 Y N 1.014 121.314 120.300 0.001 0.000 2.293 123 Y HA 0.064 4.614 4.550 -0.000 0.000 0.291 123 Y C 0.893 176.797 175.900 0.007 0.000 1.137 123 Y CA 1.242 59.346 58.100 0.007 0.000 1.202 123 Y CB 0.070 38.540 38.460 0.017 0.000 0.990 123 Y HN 0.759 nan 8.280 nan 0.000 0.537 124 C N 0.547 119.851 119.300 0.007 0.000 2.782 124 C HA 0.674 5.134 4.460 -0.000 0.000 0.328 124 C C -1.374 173.601 174.990 -0.026 0.000 1.145 124 C CA -0.949 58.035 59.018 -0.056 0.000 1.358 124 C CB 0.525 28.271 27.740 0.011 0.000 1.841 124 C HN -0.091 nan 8.230 nan 0.000 0.477 125 V N 6.800 126.697 119.914 -0.028 0.000 2.409 125 V HA 0.483 4.603 4.120 -0.000 0.000 0.291 125 V C -0.101 175.984 176.094 -0.015 0.000 1.020 125 V CA -0.266 62.027 62.300 -0.011 0.000 0.848 125 V CB 1.556 33.412 31.823 0.055 0.000 0.990 125 V HN 0.747 nan 8.190 nan 0.000 0.430 126 I N 4.196 124.743 120.570 -0.038 0.000 2.307 126 I HA 0.495 4.665 4.170 -0.000 0.000 0.289 126 I C 0.736 176.852 176.117 -0.003 0.000 1.021 126 I CA -0.288 60.997 61.300 -0.024 0.000 1.224 126 I CB 1.489 39.459 38.000 -0.049 0.000 1.376 126 I HN 0.690 nan 8.210 nan 0.000 0.470 127 A N 5.888 128.727 122.820 0.031 0.000 2.527 127 A HA 0.437 4.757 4.320 -0.000 0.000 0.313 127 A C 0.589 178.208 177.584 0.057 0.000 1.410 127 A CA -0.347 51.725 52.037 0.058 0.000 1.060 127 A CB -0.221 18.820 19.000 0.070 0.000 1.137 127 A HN 0.759 nan 8.150 nan 0.000 0.542 128 S N 1.771 117.504 115.700 0.055 0.000 2.686 128 S HA 0.557 5.027 4.470 -0.000 0.000 0.270 128 S C 0.925 175.562 174.600 0.062 0.000 1.194 128 S CA 0.060 58.302 58.200 0.070 0.000 0.990 128 S CB 1.279 64.523 63.200 0.074 0.000 1.029 128 S HN 1.022 nan 8.310 nan 0.000 0.560 129 G N -0.546 108.287 108.800 0.054 0.000 3.434 129 G HA2 0.222 4.182 3.960 -0.000 0.000 0.258 129 G HA3 0.222 4.182 3.960 -0.000 0.000 0.258 129 G C 0.042 174.964 174.900 0.036 0.000 1.128 129 G CA -0.346 44.774 45.100 0.033 0.000 0.792 129 G HN 0.725 nan 8.290 nan 0.000 0.539 130 E N 1.233 121.466 120.200 0.054 0.000 2.480 130 E HA 0.123 4.473 4.350 -0.000 0.000 0.258 130 E C 1.496 178.112 176.600 0.027 0.000 0.984 130 E CA 0.351 56.782 56.400 0.051 0.000 0.930 130 E CB 0.808 30.557 29.700 0.081 0.000 0.936 130 E HN 0.184 nan 8.360 nan 0.000 0.466 131 S N 3.126 118.830 115.700 0.006 0.000 2.511 131 S HA 0.333 4.803 4.470 -0.000 0.000 0.214 131 S C 0.863 175.439 174.600 -0.040 0.000 0.997 131 S CA -0.015 58.175 58.200 -0.016 0.000 0.908 131 S CB 0.213 63.401 63.200 -0.020 0.000 0.803 131 S HN 0.581 nan 8.310 nan 0.000 0.504 132 A N 2.356 125.154 122.820 -0.036 0.000 2.507 132 A HA 0.260 4.580 4.320 -0.000 0.000 0.235 132 A C 0.496 178.027 177.584 -0.088 0.000 1.070 132 A CA -0.107 51.891 52.037 -0.064 0.000 0.768 132 A CB 0.021 18.979 19.000 -0.070 0.000 1.011 132 A HN 0.482 nan 8.150 nan 0.000 0.502 133 Q N 0.564 120.287 119.800 -0.129 0.000 2.274 133 Q HA 0.096 4.436 4.340 -0.000 0.000 0.280 133 Q C -0.982 174.982 176.000 -0.060 0.000 1.047 133 Q CA 0.590 56.271 55.803 -0.203 0.000 0.907 133 Q CB -0.008 28.624 28.738 -0.177 0.000 1.171 133 Q HN 0.589 nan 8.270 nan 0.000 0.381 134 Y N -0.514 119.802 120.300 0.027 0.000 3.057 134 Y HA -0.304 4.246 4.550 -0.000 0.000 0.192 134 Y C 0.758 176.845 175.900 0.311 0.000 1.448 134 Y CA 0.668 58.871 58.100 0.171 0.000 1.065 134 Y CB -2.010 36.633 38.460 0.305 0.000 1.369 134 Y HN 0.745 nan 8.280 nan 0.000 0.460 135 A N -0.508 122.462 122.820 0.250 0.000 2.267 135 A HA 0.184 4.504 4.320 -0.000 0.000 0.213 135 A C 0.828 178.589 177.584 0.295 0.000 1.192 135 A CA -0.094 52.125 52.037 0.302 0.000 0.851 135 A CB -0.085 19.018 19.000 0.171 0.000 0.881 135 A HN 0.613 nan 8.150 nan 0.000 0.494 136 N N -0.108 118.660 118.700 0.113 0.000 2.458 136 N HA 0.383 5.123 4.740 -0.000 0.000 0.258 136 N C -0.915 174.653 175.510 0.097 0.000 1.219 136 N CA 0.254 53.298 53.050 -0.010 0.000 0.902 136 N CB 0.847 39.182 38.487 -0.253 0.000 1.076 136 N HN 0.276 nan 8.380 nan 0.000 0.455 137 L N 3.215 124.488 121.223 0.082 0.000 2.470 137 L HA 0.518 4.858 4.340 -0.000 0.000 0.268 137 L C -1.454 175.401 176.870 -0.026 0.000 0.964 137 L CA -0.386 54.461 54.840 0.012 0.000 0.839 137 L CB 1.370 43.239 42.059 -0.316 0.000 1.276 137 L HN 0.494 nan 8.230 nan 0.000 0.403 138 I N 5.594 126.152 120.570 -0.019 0.000 2.353 138 I HA 0.415 4.585 4.170 -0.000 0.000 0.293 138 I C -0.679 175.372 176.117 -0.111 0.000 0.992 138 I CA -0.546 60.673 61.300 -0.135 0.000 1.268 138 I CB 1.259 39.108 38.000 -0.250 0.000 1.387 138 I HN 0.433 nan 8.210 nan 0.000 0.478 139 L N 6.051 127.207 121.223 -0.113 0.000 2.365 139 L HA 0.505 4.845 4.340 -0.000 0.000 0.273 139 L C -0.466 176.479 176.870 0.124 0.000 1.000 139 L CA -0.585 54.232 54.840 -0.038 0.000 0.819 139 L CB 1.919 43.853 42.059 -0.207 0.000 1.284 139 L HN 0.584 nan 8.230 nan 0.000 0.418 140 Q N 3.269 123.189 119.800 0.199 0.000 2.322 140 Q HA 0.318 4.658 4.340 -0.000 0.000 0.265 140 Q C -0.896 175.217 176.000 0.189 0.000 0.985 140 Q CA -0.748 55.168 55.803 0.188 0.000 0.849 140 Q CB 2.166 30.949 28.738 0.075 0.000 1.274 140 Q HN 0.441 nan 8.270 nan 0.000 0.449 141 K N 2.170 122.589 120.400 0.032 0.000 2.270 141 K HA 0.417 4.737 4.320 -0.000 0.000 0.276 141 K C -0.107 176.367 176.600 -0.210 0.000 1.023 141 K CA -0.041 55.955 56.287 -0.485 0.000 0.955 141 K CB 0.749 32.831 32.500 -0.696 0.000 0.975 141 K HN 0.772 nan 8.250 nan 0.000 0.471 142 G N 1.623 110.249 108.800 -0.290 0.000 2.606 142 G HA2 0.349 4.309 3.960 -0.000 0.000 0.262 142 G HA3 0.349 4.309 3.960 -0.000 0.000 0.262 142 G C -0.864 173.752 174.900 -0.474 0.000 1.394 142 G CA -0.721 44.246 45.100 -0.222 0.000 1.044 142 G HN 0.471 nan 8.290 nan 0.000 0.553 143 V N -0.374 119.134 119.914 -0.677 0.000 2.644 143 V HA 0.357 4.477 4.120 -0.000 0.000 0.295 143 V C 0.046 175.744 176.094 -0.660 0.000 1.053 143 V CA -0.514 61.277 62.300 -0.848 0.000 0.987 143 V CB 1.604 32.675 31.823 -1.254 0.000 1.006 143 V HN 0.365 nan 8.190 nan 0.000 0.472 144 V N 5.010 124.617 119.914 -0.511 0.000 2.383 144 V HA 0.391 4.511 4.120 -0.000 0.000 0.275 144 V C -0.124 175.773 176.094 -0.328 0.000 1.036 144 V CA -0.290 61.819 62.300 -0.319 0.000 0.889 144 V CB 0.701 32.411 31.823 -0.188 0.000 0.985 144 V HN 0.588 nan 8.190 nan 0.000 0.459 145 F N 0.000 119.912 119.950 -0.064 0.000 2.286 145 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 145 F CA 0.000 57.973 58.000 -0.044 0.000 1.383 145 F CB 0.000 38.982 39.000 -0.029 0.000 1.145 145 F HN 0.000 nan 8.300 nan 0.000 0.574