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 3cxk_1_B DATA FIRST_RESID 10 DATA SEQUENCE YPYPKDDAEL RRRLTPMQYE VTQHAATEPP FTGEYTDTED AGIYHCVVCG DATA SEQUENCE TALFESGAKY HSGCGWPSYF KPIDGEVIDE KMDYTHGMTR VEVRCNQCGA DATA SEQUENCE HLGHVFEDGP RDKTGLRYCI NSAALNFEAK P 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 10 Y HA 0.000 nan 4.550 nan 0.000 0.201 10 Y C 0.000 175.928 175.900 0.047 0.000 1.272 10 Y CA 0.000 58.121 58.100 0.035 0.000 1.940 10 Y CB 0.000 38.487 38.460 0.045 0.000 1.050 11 P HA -0.153 nan 4.420 nan 0.000 0.216 11 P C 0.173 177.562 177.300 0.150 0.000 1.153 11 P CA 1.183 64.361 63.100 0.130 0.000 0.848 11 P CB 0.200 31.965 31.700 0.110 0.000 0.787 12 Y N 3.027 123.367 120.300 0.066 0.000 2.569 12 Y HA 0.163 4.719 4.550 0.009 0.000 0.332 12 Y C -2.031 173.895 175.900 0.044 0.000 1.120 12 Y CA -2.632 55.491 58.100 0.038 0.000 1.416 12 Y CB -0.346 38.126 38.460 0.019 0.000 1.210 12 Y HN -0.019 nan 8.280 nan 0.000 0.528 13 P HA 0.083 nan 4.420 nan 0.000 0.271 13 P C -1.364 175.792 177.300 -0.240 0.000 1.220 13 P CA -0.068 62.883 63.100 -0.249 0.000 0.768 13 P CB 0.498 32.044 31.700 -0.256 0.000 0.848 14 K N 2.422 122.784 120.400 -0.064 0.000 2.285 14 K HA 0.229 4.555 4.320 0.010 0.000 0.286 14 K C -0.397 176.203 176.600 -0.001 0.000 1.072 14 K CA -0.266 56.024 56.287 0.005 0.000 0.913 14 K CB 0.564 33.094 32.500 0.050 0.000 1.067 14 K HN 0.359 nan 8.250 nan 0.000 0.479 15 D N 2.936 123.345 120.400 0.015 0.000 2.432 15 D HA 0.045 4.691 4.640 0.010 0.000 0.265 15 D C 0.336 176.681 176.300 0.075 0.000 1.160 15 D CA -0.419 53.600 54.000 0.031 0.000 0.911 15 D CB 0.850 41.656 40.800 0.009 0.000 1.052 15 D HN 0.503 nan 8.370 nan 0.000 0.508 16 D N 2.301 122.756 120.400 0.092 0.000 2.158 16 D HA -0.190 4.456 4.640 0.010 0.000 0.197 16 D C 1.811 178.188 176.300 0.127 0.000 0.995 16 D CA 1.717 55.807 54.000 0.151 0.000 0.846 16 D CB 0.433 41.328 40.800 0.158 0.000 0.941 16 D HN 0.409 nan 8.370 nan 0.000 0.456 17 A N 0.395 123.258 122.820 0.070 0.000 1.902 17 A HA -0.196 4.130 4.320 0.010 0.000 0.217 17 A C 2.184 179.788 177.584 0.033 0.000 1.181 17 A CA 1.606 53.664 52.037 0.035 0.000 0.623 17 A CB -0.682 18.332 19.000 0.023 0.000 0.818 17 A HN 0.286 nan 8.150 nan 0.000 0.443 18 E N 0.322 120.551 120.200 0.047 0.000 2.072 18 E HA -0.143 4.213 4.350 0.010 0.000 0.191 18 E C 2.015 178.658 176.600 0.072 0.000 0.985 18 E CA 1.095 57.524 56.400 0.048 0.000 0.801 18 E CB -0.272 29.456 29.700 0.048 0.000 0.750 18 E HN 0.643 nan 8.360 nan 0.000 0.452 19 L N 0.182 121.475 121.223 0.116 0.000 2.046 19 L HA -0.138 4.207 4.340 0.010 0.000 0.208 19 L C 2.892 179.858 176.870 0.160 0.000 1.077 19 L CA 1.150 56.097 54.840 0.178 0.000 0.747 19 L CB -0.416 41.801 42.059 0.263 0.000 0.896 19 L HN 0.036 nan 8.230 nan 0.000 0.432 20 R N -0.311 120.217 120.500 0.046 0.000 2.152 20 R HA -0.126 4.220 4.340 0.010 0.000 0.232 20 R C 2.364 178.608 176.300 -0.093 0.000 1.117 20 R CA 1.042 57.025 56.100 -0.196 0.000 0.981 20 R CB -0.114 30.011 30.300 -0.292 0.000 0.870 20 R HN 0.390 nan 8.270 nan 0.000 0.451 21 R N -0.585 119.902 120.500 -0.022 0.000 2.112 21 R HA 0.015 4.361 4.340 0.010 0.000 0.216 21 R C 2.267 178.574 176.300 0.012 0.000 1.080 21 R CA 0.676 56.770 56.100 -0.010 0.000 0.996 21 R CB 0.037 30.338 30.300 0.001 0.000 0.902 21 R HN 0.079 nan 8.270 nan 0.000 0.449 22 R N 0.320 120.842 120.500 0.036 0.000 2.128 22 R HA 0.128 4.474 4.340 0.010 0.000 0.211 22 R C 0.248 176.582 176.300 0.057 0.000 1.067 22 R CA 0.303 56.431 56.100 0.046 0.000 1.010 22 R CB 0.211 30.545 30.300 0.058 0.000 0.922 22 R HN -0.007 nan 8.270 nan 0.000 0.457 23 L N 2.429 123.701 121.223 0.083 0.000 2.395 23 L HA 0.198 4.544 4.340 0.010 0.000 0.269 23 L C 0.553 177.472 176.870 0.082 0.000 1.133 23 L CA -0.646 54.255 54.840 0.101 0.000 0.812 23 L CB 1.449 43.608 42.059 0.167 0.000 1.125 23 L HN 0.279 nan 8.230 nan 0.000 0.452 24 T N -0.858 113.742 114.554 0.076 0.000 2.795 24 T HA 0.096 4.452 4.350 0.010 0.000 0.314 24 T C -1.848 172.906 174.700 0.089 0.000 1.069 24 T CA -1.265 60.872 62.100 0.062 0.000 1.071 24 T CB 0.701 69.601 68.868 0.054 0.000 0.988 24 T HN 0.380 nan 8.240 nan 0.000 0.543 25 P HA -0.085 nan 4.420 nan 0.000 0.216 25 P C 1.681 179.064 177.300 0.138 0.000 1.150 25 P CA 0.826 63.984 63.100 0.096 0.000 0.837 25 P CB -0.093 31.643 31.700 0.060 0.000 0.786 26 M N -0.414 119.248 119.600 0.104 0.000 2.086 26 M HA -0.190 4.296 4.480 0.010 0.000 0.261 26 M C 1.987 178.353 176.300 0.109 0.000 1.067 26 M CA 1.898 57.260 55.300 0.102 0.000 1.116 26 M CB -1.080 31.566 32.600 0.077 0.000 1.348 26 M HN -0.142 nan 8.290 nan 0.000 0.407 27 Q N -1.735 118.129 119.800 0.107 0.000 2.124 27 Q HA -0.218 4.128 4.340 0.010 0.000 0.202 27 Q C 2.039 178.090 176.000 0.085 0.000 0.977 27 Q CA 2.017 57.878 55.803 0.096 0.000 0.850 27 Q CB -0.560 28.234 28.738 0.094 0.000 0.901 27 Q HN 0.692 nan 8.270 nan 0.000 0.429 28 Y N 1.595 121.896 120.300 0.001 0.000 2.163 28 Y HA -0.209 4.345 4.550 0.008 0.000 0.288 28 Y C 2.127 177.976 175.900 -0.086 0.000 1.136 28 Y CA 1.400 59.474 58.100 -0.044 0.000 1.147 28 Y CB 0.251 38.684 38.460 -0.044 0.000 0.987 28 Y HN -0.003 nan 8.280 nan 0.000 0.509 29 E N -0.346 119.927 120.200 0.121 0.000 2.106 29 E HA -0.138 4.218 4.350 0.010 0.000 0.192 29 E C 2.445 179.051 176.600 0.010 0.000 0.984 29 E CA 1.233 57.679 56.400 0.078 0.000 0.806 29 E CB -0.601 29.221 29.700 0.203 0.000 0.750 29 E HN 0.409 nan 8.360 nan 0.000 0.458 30 V N 1.639 121.582 119.914 0.048 0.000 2.261 30 V HA -0.261 3.865 4.120 0.010 0.000 0.246 30 V C 2.713 178.852 176.094 0.074 0.000 1.047 30 V CA 2.469 64.827 62.300 0.097 0.000 1.015 30 V CB -1.083 30.814 31.823 0.124 0.000 0.642 30 V HN 0.447 nan 8.190 nan 0.000 0.446 31 T N -2.741 111.795 114.554 -0.031 0.000 2.942 31 T HA -0.137 4.219 4.350 0.010 0.000 0.265 31 T C 1.699 176.309 174.700 -0.151 0.000 1.062 31 T CA 0.917 62.981 62.100 -0.060 0.000 1.139 31 T CB -0.103 68.711 68.868 -0.090 0.000 0.883 31 T HN 0.392 nan 8.240 nan 0.000 0.468 32 Q N 0.432 120.013 119.800 -0.365 0.000 2.373 32 Q HA 0.174 4.520 4.340 0.010 0.000 0.210 32 Q C 0.985 176.810 176.000 -0.291 0.000 0.913 32 Q CA 0.964 56.469 55.803 -0.497 0.000 0.911 32 Q CB 0.081 28.142 28.738 -1.129 0.000 1.040 32 Q HN 0.824 nan 8.270 nan 0.000 0.521 33 H N -0.731 118.242 119.070 -0.161 0.000 2.662 33 H HA 0.464 5.025 4.556 0.008 0.000 0.268 33 H C 0.266 175.528 175.328 -0.109 0.000 1.152 33 H CA 0.023 56.019 56.048 -0.086 0.000 1.072 33 H CB 0.932 30.681 29.762 -0.021 0.000 1.660 33 H HN 0.181 nan 8.280 nan 0.000 0.584 34 A N 0.956 123.719 122.820 -0.095 0.000 2.832 34 A HA -0.217 4.109 4.320 0.010 0.000 0.280 34 A C 1.153 178.574 177.584 -0.272 0.000 1.464 34 A CA 0.448 52.193 52.037 -0.486 0.000 0.804 34 A CB -2.150 16.531 19.000 -0.532 0.000 1.020 34 A HN 0.612 nan 8.150 nan 0.000 0.563 35 A N -0.601 122.201 122.820 -0.030 0.000 2.429 35 A HA 0.545 4.870 4.320 0.010 0.000 0.242 35 A C 0.690 178.322 177.584 0.081 0.000 1.088 35 A CA 1.189 53.257 52.037 0.051 0.000 0.784 35 A CB 0.094 19.156 19.000 0.103 0.000 1.038 35 A HN 1.240 nan 8.150 nan 0.000 0.501 36 T N 1.831 116.440 114.554 0.092 0.000 2.809 36 T HA 0.330 4.685 4.350 0.010 0.000 0.284 36 T C -0.298 174.526 174.700 0.207 0.000 0.992 36 T CA -0.356 61.827 62.100 0.138 0.000 0.957 36 T CB 0.963 69.873 68.868 0.071 0.000 0.942 36 T HN 0.709 nan 8.240 nan 0.000 0.439 37 E N 3.505 123.871 120.200 0.276 0.000 2.413 37 E HA 0.108 4.464 4.350 0.010 0.000 0.263 37 E C -2.196 174.603 176.600 0.332 0.000 1.015 37 E CA -1.524 55.036 56.400 0.267 0.000 0.916 37 E CB 0.437 30.285 29.700 0.247 0.000 0.947 37 E HN 0.272 nan 8.360 nan 0.000 0.440 38 P HA 0.038 nan 4.420 nan 0.000 0.269 38 P C -2.475 174.672 177.300 -0.255 0.000 1.209 38 P CA -1.009 62.119 63.100 0.047 0.000 0.776 38 P CB 0.014 31.722 31.700 0.013 0.000 0.876 39 P HA 0.007 nan 4.420 nan 0.000 0.269 39 P C -0.190 176.688 177.300 -0.704 0.000 1.209 39 P CA 0.283 62.536 63.100 -1.411 0.000 0.776 39 P CB -0.018 30.750 31.700 -1.553 0.000 0.876 40 F N -0.817 118.806 119.950 -0.546 0.000 2.953 40 F HA -0.229 4.302 4.527 0.006 0.000 0.292 40 F C 1.344 177.013 175.800 -0.218 0.000 0.747 40 F CA 1.515 59.327 58.000 -0.314 0.000 1.222 40 F CB -3.025 35.828 39.000 -0.245 0.000 1.457 40 F HN 0.438 nan 8.300 nan 0.000 0.383 41 T N -3.268 111.199 114.554 -0.146 0.000 2.959 41 T HA 0.465 4.821 4.350 0.010 0.000 0.254 41 T C 1.162 175.812 174.700 -0.083 0.000 1.003 41 T CA 0.427 62.481 62.100 -0.076 0.000 0.950 41 T CB 0.214 69.053 68.868 -0.049 0.000 1.090 41 T HN 0.538 nan 8.240 nan 0.000 0.503 42 G N 0.932 109.661 108.800 -0.119 0.000 2.483 42 G HA2 0.313 4.279 3.960 0.010 0.000 0.248 42 G HA3 0.313 4.279 3.960 0.010 0.000 0.248 42 G C 0.494 175.326 174.900 -0.113 0.000 1.248 42 G CA -0.338 44.711 45.100 -0.085 0.000 0.838 42 G HN 0.387 nan 8.290 nan 0.000 0.566 43 E N 0.768 120.849 120.200 -0.198 0.000 2.153 43 E HA -0.169 4.187 4.350 0.010 0.000 0.194 43 E C 0.576 177.041 176.600 -0.226 0.000 0.988 43 E CA 1.127 57.345 56.400 -0.304 0.000 0.811 43 E CB -0.039 29.308 29.700 -0.589 0.000 0.746 43 E HN 0.640 nan 8.360 nan 0.000 0.466 44 Y N -0.356 119.954 120.300 0.016 0.000 2.507 44 Y HA 0.189 4.746 4.550 0.012 0.000 0.254 44 Y C 1.992 177.847 175.900 -0.076 0.000 1.171 44 Y CA 0.194 58.300 58.100 0.010 0.000 1.238 44 Y CB 0.086 38.621 38.460 0.124 0.000 1.148 44 Y HN -0.018 nan 8.280 nan 0.000 0.525 45 T N -0.149 114.418 114.554 0.022 0.000 2.665 45 T HA -0.181 4.175 4.350 0.010 0.000 0.268 45 T C 0.988 175.634 174.700 -0.090 0.000 1.035 45 T CA 2.150 64.199 62.100 -0.084 0.000 1.151 45 T CB -0.103 68.680 68.868 -0.140 0.000 0.862 45 T HN 0.226 nan 8.240 nan 0.000 0.438 46 D N 0.372 120.760 120.400 -0.021 0.000 2.369 46 D HA 0.130 4.776 4.640 0.010 0.000 0.211 46 D C 0.261 176.573 176.300 0.020 0.000 1.077 46 D CA 0.143 54.154 54.000 0.018 0.000 0.842 46 D CB -0.035 40.796 40.800 0.051 0.000 0.947 46 D HN 0.257 nan 8.370 nan 0.000 0.509 47 T N 0.903 115.467 114.554 0.016 0.000 2.871 47 T HA 0.034 4.390 4.350 0.010 0.000 0.296 47 T C 1.163 175.856 174.700 -0.012 0.000 0.998 47 T CA 0.498 62.596 62.100 -0.003 0.000 1.162 47 T CB 0.998 69.868 68.868 0.004 0.000 0.947 47 T HN 0.110 nan 8.240 nan 0.000 0.536 48 E N 0.928 121.124 120.200 -0.005 0.000 2.562 48 E HA 0.059 4.415 4.350 0.010 0.000 0.214 48 E C -0.360 176.272 176.600 0.054 0.000 0.979 48 E CA -0.341 56.080 56.400 0.034 0.000 1.002 48 E CB 0.509 30.234 29.700 0.043 0.000 1.048 48 E HN 0.566 nan 8.360 nan 0.000 0.488 49 D N 1.776 122.182 120.400 0.009 0.000 2.423 49 D HA 0.119 4.765 4.640 0.010 0.000 0.238 49 D C 0.008 176.462 176.300 0.256 0.000 1.142 49 D CA 0.226 54.291 54.000 0.108 0.000 0.884 49 D CB 0.757 41.628 40.800 0.119 0.000 1.199 49 D HN 0.076 nan 8.370 nan 0.000 0.438 50 A N 1.165 124.126 122.820 0.235 0.000 2.440 50 A HA 0.614 4.939 4.320 0.010 0.000 0.251 50 A C 0.812 178.531 177.584 0.224 0.000 1.089 50 A CA 0.667 52.830 52.037 0.209 0.000 0.779 50 A CB 0.257 19.326 19.000 0.115 0.000 1.022 50 A HN 0.652 nan 8.150 nan 0.000 0.492 51 G N 0.260 109.143 108.800 0.138 0.000 2.351 51 G HA2 0.418 4.384 3.960 0.010 0.000 0.279 51 G HA3 0.418 4.384 3.960 0.010 0.000 0.279 51 G C -1.575 173.240 174.900 -0.141 0.000 1.297 51 G CA -0.625 44.371 45.100 -0.174 0.000 0.886 51 G HN 0.716 nan 8.290 nan 0.000 0.493 52 I N 0.314 120.634 120.570 -0.416 0.000 2.545 52 I HA 0.431 4.607 4.170 0.010 0.000 0.292 52 I C -1.203 174.689 176.117 -0.375 0.000 1.040 52 I CA -0.976 60.154 61.300 -0.282 0.000 1.068 52 I CB 1.619 39.431 38.000 -0.314 0.000 1.251 52 I HN 0.521 nan 8.210 nan 0.000 0.424 53 Y N 4.344 124.577 120.300 -0.111 0.000 2.335 53 Y HA 0.386 4.941 4.550 0.009 0.000 0.339 53 Y C 0.209 175.989 175.900 -0.202 0.000 0.987 53 Y CA -0.375 57.702 58.100 -0.039 0.000 1.140 53 Y CB 0.807 39.277 38.460 0.015 0.000 1.173 53 Y HN 0.466 nan 8.280 nan 0.000 0.486 54 H N 0.359 119.454 119.070 0.042 0.000 2.502 54 H HA 0.280 4.842 4.556 0.009 0.000 0.338 54 H C -0.492 174.841 175.328 0.008 0.000 1.155 54 H CA -0.901 55.137 56.048 -0.018 0.000 1.237 54 H CB 1.056 30.782 29.762 -0.060 0.000 1.534 54 H HN 0.794 nan 8.280 nan 0.000 0.523 55 C N 3.068 122.405 119.300 0.062 0.000 2.596 55 C HA -0.037 4.429 4.460 0.010 0.000 0.414 55 C C 2.107 177.107 174.990 0.017 0.000 1.396 55 C CA 0.056 59.074 59.018 0.000 0.000 1.698 55 C CB -1.030 26.652 27.740 -0.097 0.000 2.572 55 C HN 0.812 nan 8.230 nan 0.000 0.604 56 V N 6.277 126.211 119.914 0.033 0.000 2.809 56 V HA -0.057 4.069 4.120 0.010 0.000 0.256 56 V C 1.714 177.804 176.094 -0.006 0.000 1.080 56 V CA 2.324 64.652 62.300 0.045 0.000 1.102 56 V CB 0.044 31.917 31.823 0.083 0.000 0.705 56 V HN 0.924 nan 8.190 nan 0.000 0.475 57 V N -0.115 119.763 119.914 -0.060 0.000 2.374 57 V HA -0.139 3.987 4.120 0.010 0.000 0.241 57 V C 2.370 178.332 176.094 -0.220 0.000 1.034 57 V CA 1.898 64.145 62.300 -0.089 0.000 1.037 57 V CB -0.039 31.724 31.823 -0.100 0.000 0.682 57 V HN 0.822 nan 8.190 nan 0.000 0.463 58 C N -0.861 118.200 119.300 -0.398 0.000 3.230 58 C HA 0.668 5.134 4.460 0.010 0.000 0.300 58 C C 1.938 176.715 174.990 -0.356 0.000 1.292 58 C CA 0.024 58.585 59.018 -0.761 0.000 1.707 58 C CB 0.060 27.099 27.740 -1.169 0.000 2.181 58 C HN 0.915 nan 8.230 nan 0.000 0.655 59 G N 1.114 109.810 108.800 -0.174 0.000 2.176 59 G HA2 -0.209 3.757 3.960 0.010 0.000 0.253 59 G HA3 -0.209 3.757 3.960 0.010 0.000 0.253 59 G C 0.082 175.016 174.900 0.057 0.000 0.979 59 G CA 0.511 45.573 45.100 -0.062 0.000 0.641 59 G HN 0.658 nan 8.290 nan 0.000 0.530 60 T N 1.675 116.203 114.554 -0.043 0.000 2.934 60 T HA 0.462 4.818 4.350 0.010 0.000 0.306 60 T C 0.938 175.607 174.700 -0.053 0.000 1.042 60 T CA 0.592 62.668 62.100 -0.041 0.000 1.145 60 T CB 1.225 70.025 68.868 -0.114 0.000 0.982 60 T HN 1.435 nan 8.240 nan 0.000 0.544 61 A N 3.600 126.340 122.820 -0.133 0.000 2.454 61 A HA 0.443 4.769 4.320 0.010 0.000 0.260 61 A C 0.915 178.286 177.584 -0.354 0.000 1.106 61 A CA -0.313 51.481 52.037 -0.404 0.000 0.780 61 A CB -0.110 18.675 19.000 -0.357 0.000 1.044 61 A HN 0.961 nan 8.150 nan 0.000 0.498 62 L N 1.244 122.226 121.223 -0.402 0.000 2.586 62 L HA 0.380 4.726 4.340 0.010 0.000 0.204 62 L C -0.506 175.805 176.870 -0.933 0.000 1.053 62 L CA 0.412 54.892 54.840 -0.599 0.000 0.856 62 L CB 0.167 41.933 42.059 -0.488 0.000 1.192 62 L HN 0.653 nan 8.230 nan 0.000 0.484 63 F N -0.408 119.322 119.950 -0.366 0.000 2.588 63 F HA 0.396 4.929 4.527 0.010 0.000 0.310 63 F C -0.199 175.515 175.800 -0.145 0.000 1.082 63 F CA -0.875 56.864 58.000 -0.435 0.000 0.929 63 F CB 1.761 40.114 39.000 -1.079 0.000 1.254 63 F HN -0.207 nan 8.300 nan 0.000 0.455 64 E N 0.116 120.385 120.200 0.116 0.000 2.214 64 E HA 0.276 4.632 4.350 0.010 0.000 0.274 64 E C 0.365 177.160 176.600 0.325 0.000 0.977 64 E CA -0.248 56.252 56.400 0.167 0.000 0.827 64 E CB 1.721 31.452 29.700 0.053 0.000 1.130 64 E HN 0.706 nan 8.360 nan 0.000 0.394 65 S N 1.432 117.354 115.700 0.369 0.000 2.400 65 S HA -0.168 4.307 4.470 0.010 0.000 0.232 65 S C 1.854 176.596 174.600 0.236 0.000 1.025 65 S CA 1.078 59.514 58.200 0.394 0.000 0.993 65 S CB -0.415 62.993 63.200 0.346 0.000 0.808 65 S HN 0.709 nan 8.310 nan 0.000 0.478 66 G N 0.728 109.630 108.800 0.170 0.000 2.509 66 G HA2 0.258 4.223 3.960 0.010 0.000 0.218 66 G HA3 0.258 4.223 3.960 0.010 0.000 0.218 66 G C 1.214 176.175 174.900 0.102 0.000 1.124 66 G CA 0.478 45.662 45.100 0.141 0.000 0.776 66 G HN 0.806 nan 8.290 nan 0.000 0.547 67 A N -0.763 122.037 122.820 -0.032 0.000 2.348 67 A HA 0.424 4.749 4.320 0.010 0.000 0.224 67 A C 1.019 178.473 177.584 -0.217 0.000 1.227 67 A CA -0.116 51.600 52.037 -0.534 0.000 0.885 67 A CB 0.100 18.797 19.000 -0.505 0.000 0.933 67 A HN 0.252 nan 8.150 nan 0.000 0.506 68 K N 0.544 120.979 120.400 0.058 0.000 2.174 68 K HA 0.464 4.790 4.320 0.010 0.000 0.275 68 K C -0.972 175.691 176.600 0.105 0.000 1.015 68 K CA -0.393 55.805 56.287 -0.149 0.000 0.933 68 K CB 0.470 32.824 32.500 -0.244 0.000 1.025 68 K HN 0.427 nan 8.250 nan 0.000 0.463 69 Y N -0.320 119.918 120.300 -0.102 0.000 2.615 69 Y HA 0.298 4.855 4.550 0.011 0.000 0.341 69 Y C -1.311 174.589 175.900 0.000 0.000 1.089 69 Y CA -1.360 56.770 58.100 0.049 0.000 1.049 69 Y CB 0.722 39.292 38.460 0.183 0.000 1.296 69 Y HN 0.632 nan 8.280 nan 0.000 0.470 70 H N 1.625 120.698 119.070 0.004 0.000 2.969 70 H HA 0.333 4.894 4.556 0.010 0.000 0.269 70 H C 0.653 175.932 175.328 -0.081 0.000 1.223 70 H CA 0.387 56.376 56.048 -0.098 0.000 1.400 70 H CB 0.945 30.709 29.762 0.004 0.000 1.500 70 H HN 0.791 nan 8.280 nan 0.000 0.486 71 S N 2.542 117.916 115.700 -0.543 0.000 2.446 71 S HA 0.068 4.543 4.470 0.010 0.000 0.225 71 S C 1.959 176.438 174.600 -0.202 0.000 1.016 71 S CA 0.342 58.382 58.200 -0.268 0.000 0.943 71 S CB -0.048 62.928 63.200 -0.374 0.000 0.786 71 S HN 0.986 nan 8.310 nan 0.000 0.508 72 G N 0.588 109.103 108.800 -0.476 0.000 2.179 72 G HA2 -0.378 3.588 3.960 0.010 0.000 0.260 72 G HA3 -0.378 3.588 3.960 0.010 0.000 0.260 72 G C 1.063 175.911 174.900 -0.087 0.000 0.977 72 G CA 0.546 45.503 45.100 -0.238 0.000 0.641 72 G HN 1.378 nan 8.290 nan 0.000 0.533 73 C N -0.809 118.388 119.300 -0.171 0.000 2.481 73 C HA 0.566 5.032 4.460 0.010 0.000 0.275 73 C C 2.418 177.134 174.990 -0.457 0.000 1.419 73 C CA 1.114 60.056 59.018 -0.128 0.000 1.773 73 C CB -0.719 27.024 27.740 0.005 0.000 1.862 73 C HN 2.371 nan 8.230 nan 0.000 0.530 74 G N -2.158 106.184 108.800 -0.764 0.000 2.184 74 G HA2 -0.138 3.828 3.960 0.010 0.000 0.206 74 G HA3 -0.138 3.828 3.960 0.010 0.000 0.206 74 G C -0.223 173.935 174.900 -1.236 0.000 0.995 74 G CA 0.114 44.198 45.100 -1.693 0.000 0.651 74 G HN 0.592 nan 8.290 nan 0.000 0.511 75 W N -0.375 120.664 121.300 -0.435 0.000 2.962 75 W HA 0.488 5.153 4.660 0.008 0.000 0.341 75 W C -2.382 173.953 176.519 -0.307 0.000 1.155 75 W CA -2.317 54.856 57.345 -0.287 0.000 1.165 75 W CB 0.966 30.313 29.460 -0.189 0.000 1.435 75 W HN -0.120 nan 8.180 nan 0.000 0.546 76 P HA -0.054 nan 4.420 nan 0.000 0.260 76 P C -0.501 176.562 177.300 -0.395 0.000 1.172 76 P CA 1.077 64.009 63.100 -0.280 0.000 0.760 76 P CB 0.406 32.016 31.700 -0.151 0.000 0.773 77 S N 2.622 117.883 115.700 -0.732 0.000 2.557 77 S HA 0.602 5.078 4.470 0.010 0.000 0.291 77 S C -1.065 173.013 174.600 -0.871 0.000 1.116 77 S CA -0.426 57.386 58.200 -0.647 0.000 0.992 77 S CB 0.714 63.477 63.200 -0.730 0.000 1.028 77 S HN 0.243 nan 8.310 nan 0.000 0.484 78 Y N 0.964 121.195 120.300 -0.114 0.000 2.536 78 Y HA 0.438 4.993 4.550 0.009 0.000 0.347 78 Y C 0.673 176.823 175.900 0.417 0.000 1.000 78 Y CA -1.433 56.679 58.100 0.020 0.000 1.051 78 Y CB 0.863 39.126 38.460 -0.329 0.000 1.259 78 Y HN 0.777 nan 8.280 nan 0.000 0.468 79 F N -0.621 119.653 119.950 0.541 0.000 2.749 79 F HA 0.449 4.981 4.527 0.009 0.000 0.300 79 F C -0.105 175.951 175.800 0.427 0.000 1.103 79 F CA -0.370 57.874 58.000 0.408 0.000 1.342 79 F CB 0.174 39.231 39.000 0.095 0.000 1.098 79 F HN 0.261 nan 8.300 nan 0.000 0.586 80 K N -0.202 120.289 120.400 0.151 0.000 2.610 80 K HA 0.459 4.785 4.320 0.010 0.000 0.278 80 K C -3.542 172.926 176.600 -0.219 0.000 0.964 80 K CA -1.878 54.404 56.287 -0.007 0.000 0.859 80 K CB 1.894 34.444 32.500 0.084 0.000 1.434 80 K HN -0.275 nan 8.250 nan 0.000 0.410 81 P HA 0.256 nan 4.420 nan 0.000 0.282 81 P C 0.694 177.739 177.300 -0.425 0.000 1.287 81 P CA -0.677 62.001 63.100 -0.704 0.000 0.792 81 P CB 0.832 31.998 31.700 -0.891 0.000 1.163 82 I N -0.457 119.835 120.570 -0.464 0.000 2.208 82 I HA -0.208 3.968 4.170 0.010 0.000 0.245 82 I C 0.733 176.730 176.117 -0.201 0.000 1.097 82 I CA 2.062 63.197 61.300 -0.276 0.000 1.363 82 I CB -0.351 37.483 38.000 -0.277 0.000 1.051 82 I HN 0.555 nan 8.210 nan 0.000 0.413 83 D N -2.469 117.795 120.400 -0.227 0.000 2.615 83 D HA 0.242 4.888 4.640 0.010 0.000 0.267 83 D C 0.588 176.788 176.300 -0.165 0.000 1.236 83 D CA -0.228 53.680 54.000 -0.154 0.000 0.839 83 D CB 0.749 41.482 40.800 -0.112 0.000 1.380 83 D HN -0.085 nan 8.370 nan 0.000 0.433 84 G N -0.808 107.931 108.800 -0.102 0.000 2.471 84 G HA2 -0.217 3.749 3.960 0.010 0.000 0.219 84 G HA3 -0.217 3.749 3.960 0.010 0.000 0.219 84 G C 0.935 175.785 174.900 -0.083 0.000 1.125 84 G CA 0.919 45.971 45.100 -0.080 0.000 0.775 84 G HN 0.718 nan 8.290 nan 0.000 0.548 85 E N 0.700 120.848 120.200 -0.087 0.000 2.347 85 E HA -0.067 4.288 4.350 0.010 0.000 0.196 85 E C 2.252 178.798 176.600 -0.091 0.000 1.008 85 E CA 1.213 57.570 56.400 -0.071 0.000 0.852 85 E CB -0.294 29.372 29.700 -0.058 0.000 0.783 85 E HN 0.449 nan 8.360 nan 0.000 0.505 86 V N -0.906 118.918 119.914 -0.151 0.000 3.406 86 V HA 0.165 4.291 4.120 0.010 0.000 0.263 86 V C 0.885 176.863 176.094 -0.192 0.000 1.172 86 V CA 0.063 62.251 62.300 -0.187 0.000 1.140 86 V CB -0.320 31.338 31.823 -0.274 0.000 0.784 86 V HN 0.066 nan 8.190 nan 0.000 0.467 87 I N 1.528 121.995 120.570 -0.172 0.000 2.530 87 I HA 0.629 4.804 4.170 0.010 0.000 0.297 87 I C -0.997 175.097 176.117 -0.039 0.000 1.011 87 I CA -0.481 60.743 61.300 -0.127 0.000 1.107 87 I CB 1.521 39.438 38.000 -0.140 0.000 1.285 87 I HN 0.175 nan 8.210 nan 0.000 0.436 88 D N 4.194 124.591 120.400 -0.006 0.000 2.248 88 D HA 0.445 5.091 4.640 0.010 0.000 0.246 88 D C -0.741 175.574 176.300 0.025 0.000 1.027 88 D CA -0.215 53.809 54.000 0.041 0.000 0.853 88 D CB 1.546 42.421 40.800 0.126 0.000 1.243 88 D HN 0.427 nan 8.370 nan 0.000 0.462 89 E N 1.833 122.048 120.200 0.025 0.000 2.227 89 E HA 0.501 4.857 4.350 0.010 0.000 0.268 89 E C -0.633 175.968 176.600 0.003 0.000 0.907 89 E CA -0.953 55.448 56.400 0.002 0.000 0.786 89 E CB 2.516 32.216 29.700 0.001 0.000 1.191 89 E HN 0.180 nan 8.360 nan 0.000 0.411 90 K N 2.502 122.890 120.400 -0.019 0.000 2.525 90 K HA 0.296 4.622 4.320 0.010 0.000 0.254 90 K C -0.916 175.649 176.600 -0.059 0.000 0.934 90 K CA -0.778 55.503 56.287 -0.011 0.000 0.802 90 K CB 1.242 33.755 32.500 0.021 0.000 1.295 90 K HN 0.376 nan 8.250 nan 0.000 0.433 91 M N 2.145 121.696 119.600 -0.082 0.000 2.252 91 M HA 0.092 4.578 4.480 0.010 0.000 0.333 91 M C -0.184 175.930 176.300 -0.310 0.000 1.111 91 M CA 0.418 55.571 55.300 -0.245 0.000 1.140 91 M CB 0.083 32.495 32.600 -0.312 0.000 1.538 91 M HN 0.545 nan 8.290 nan 0.000 0.448 92 D N 1.652 121.797 120.400 -0.424 0.000 2.620 92 D HA 0.274 4.920 4.640 0.010 0.000 0.252 92 D C -0.930 175.147 176.300 -0.371 0.000 1.207 92 D CA -0.284 53.571 54.000 -0.243 0.000 0.884 92 D CB 0.623 41.445 40.800 0.037 0.000 1.262 92 D HN 0.423 nan 8.370 nan 0.000 0.552 93 Y N 1.218 121.541 120.300 0.039 0.000 2.555 93 Y HA 0.138 4.693 4.550 0.009 0.000 0.259 93 Y C 1.340 177.242 175.900 0.002 0.000 1.179 93 Y CA -0.332 57.780 58.100 0.019 0.000 1.230 93 Y CB 0.239 38.704 38.460 0.008 0.000 1.146 93 Y HN 0.270 nan 8.280 nan 0.000 0.526 94 T N -3.372 111.235 114.554 0.089 0.000 2.828 94 T HA 0.142 4.497 4.350 0.010 0.000 0.290 94 T C 0.100 174.818 174.700 0.030 0.000 1.019 94 T CA -0.123 61.962 62.100 -0.025 0.000 1.031 94 T CB 0.389 69.194 68.868 -0.106 0.000 1.001 94 T HN 0.540 nan 8.240 nan 0.000 0.531 95 H N -0.315 118.773 119.070 0.030 0.000 2.820 95 H HA -0.112 4.449 4.556 0.009 0.000 0.295 95 H C 1.330 176.671 175.328 0.021 0.000 1.187 95 H CA 1.215 57.275 56.048 0.019 0.000 1.144 95 H CB -1.823 27.942 29.762 0.006 0.000 1.354 95 H HN 1.526 nan 8.280 nan 0.000 0.395 96 G N -1.084 107.770 108.800 0.089 0.000 2.179 96 G HA2 -0.344 3.621 3.960 0.010 0.000 0.257 96 G HA3 -0.344 3.621 3.960 0.010 0.000 0.257 96 G C 0.124 175.070 174.900 0.078 0.000 1.010 96 G CA 0.699 45.844 45.100 0.075 0.000 0.736 96 G HN 0.486 nan 8.290 nan 0.000 0.513 97 M N -0.591 119.060 119.600 0.086 0.000 2.619 97 M HA 0.512 4.998 4.480 0.010 0.000 0.297 97 M C -0.458 175.880 176.300 0.063 0.000 1.229 97 M CA -0.615 54.724 55.300 0.065 0.000 0.860 97 M CB 2.470 35.094 32.600 0.040 0.000 1.741 97 M HN 0.005 nan 8.290 nan 0.000 0.462 98 T N 2.328 116.909 114.554 0.044 0.000 2.772 98 T HA 0.647 5.003 4.350 0.010 0.000 0.288 98 T C -0.509 174.152 174.700 -0.065 0.000 0.994 98 T CA -0.635 61.452 62.100 -0.021 0.000 0.951 98 T CB 0.740 69.646 68.868 0.064 0.000 0.933 98 T HN 0.561 nan 8.240 nan 0.000 0.447 99 R N 1.368 121.782 120.500 -0.144 0.000 2.869 99 R HA 0.742 5.088 4.340 0.010 0.000 0.263 99 R C -1.362 174.855 176.300 -0.138 0.000 1.066 99 R CA -1.048 54.974 56.100 -0.129 0.000 0.960 99 R CB 1.723 31.914 30.300 -0.182 0.000 1.221 99 R HN 0.301 nan 8.270 nan 0.000 0.474 100 V N 1.491 121.320 119.914 -0.141 0.000 2.313 100 V HA 0.176 4.302 4.120 0.010 0.000 0.278 100 V C 0.102 176.137 176.094 -0.098 0.000 1.017 100 V CA -0.540 61.681 62.300 -0.131 0.000 0.823 100 V CB 1.014 32.736 31.823 -0.168 0.000 1.010 100 V HN 0.640 nan 8.190 nan 0.000 0.443 101 E N 3.640 123.786 120.200 -0.090 0.000 2.398 101 E HA 0.340 4.696 4.350 0.010 0.000 0.263 101 E C -1.154 175.313 176.600 -0.221 0.000 1.046 101 E CA -0.232 55.992 56.400 -0.293 0.000 0.908 101 E CB 1.391 30.998 29.700 -0.156 0.000 0.963 101 E HN 0.462 nan 8.360 nan 0.000 0.431 102 V N 5.088 124.828 119.914 -0.289 0.000 2.448 102 V HA 0.456 4.582 4.120 0.010 0.000 0.295 102 V C -0.106 175.873 176.094 -0.193 0.000 1.025 102 V CA -0.602 61.611 62.300 -0.146 0.000 0.859 102 V CB 1.585 33.397 31.823 -0.020 0.000 0.988 102 V HN 0.692 nan 8.190 nan 0.000 0.431 103 R N 2.057 122.488 120.500 -0.116 0.000 2.854 103 R HA 0.562 4.908 4.340 0.010 0.000 0.271 103 R C -0.812 175.404 176.300 -0.141 0.000 0.994 103 R CA -0.651 55.364 56.100 -0.141 0.000 0.945 103 R CB 1.929 32.165 30.300 -0.107 0.000 1.194 103 R HN 0.724 nan 8.270 nan 0.000 0.476 104 C N 1.889 121.074 119.300 -0.190 0.000 2.627 104 C HA 0.064 4.530 4.460 0.010 0.000 0.404 104 C C 1.631 176.514 174.990 -0.178 0.000 1.340 104 C CA -0.103 58.802 59.018 -0.190 0.000 1.758 104 C CB -0.864 26.752 27.740 -0.206 0.000 2.501 104 C HN 0.852 nan 8.230 nan 0.000 0.588 105 N N 2.376 121.028 118.700 -0.080 0.000 2.396 105 N HA -0.098 4.647 4.740 0.010 0.000 0.180 105 N C 1.710 177.290 175.510 0.116 0.000 1.028 105 N CA 1.343 54.428 53.050 0.060 0.000 0.893 105 N CB -0.040 38.462 38.487 0.025 0.000 0.967 105 N HN 0.893 nan 8.380 nan 0.000 0.440 106 Q N -0.726 119.074 119.800 -0.000 0.000 2.163 106 Q HA 0.061 4.407 4.340 0.010 0.000 0.198 106 Q C 1.827 177.873 176.000 0.078 0.000 0.954 106 Q CA 1.372 57.200 55.803 0.042 0.000 0.851 106 Q CB -0.104 28.615 28.738 -0.030 0.000 0.928 106 Q HN 0.576 nan 8.270 nan 0.000 0.459 107 C N -4.122 115.121 119.300 -0.096 0.000 3.724 107 C HA 0.762 5.228 4.460 0.010 0.000 0.327 107 C C 1.540 176.270 174.990 -0.434 0.000 1.490 107 C CA 0.229 59.197 59.018 -0.082 0.000 1.825 107 C CB 0.248 27.928 27.740 -0.099 0.000 2.613 107 C HN 0.571 nan 8.230 nan 0.000 0.692 108 G N 1.344 109.591 108.800 -0.922 0.000 2.175 108 G HA2 0.104 4.070 3.960 0.010 0.000 0.244 108 G HA3 0.104 4.070 3.960 0.010 0.000 0.244 108 G C 0.395 174.974 174.900 -0.535 0.000 0.982 108 G CA 0.218 44.471 45.100 -1.412 0.000 0.641 108 G HN 1.777 nan 8.290 nan 0.000 0.527 109 A N 0.277 122.894 122.820 -0.338 0.000 2.584 109 A HA 0.411 4.736 4.320 0.010 0.000 0.239 109 A C 0.525 178.021 177.584 -0.145 0.000 1.043 109 A CA 1.017 52.940 52.037 -0.189 0.000 0.756 109 A CB -0.103 18.804 19.000 -0.155 0.000 0.963 109 A HN 1.546 nan 8.150 nan 0.000 0.511 110 H N 2.123 121.100 119.070 -0.155 0.000 2.929 110 H HA 0.308 4.870 4.556 0.010 0.000 0.317 110 H C 0.506 175.768 175.328 -0.111 0.000 1.031 110 H CA 0.343 56.311 56.048 -0.133 0.000 1.466 110 H CB 0.249 29.948 29.762 -0.106 0.000 1.482 110 H HN 0.513 nan 8.280 nan 0.000 0.561 111 L N 3.703 124.493 121.223 -0.722 0.000 2.445 111 L HA 0.429 4.775 4.340 0.010 0.000 0.207 111 L C 1.404 177.905 176.870 -0.616 0.000 1.053 111 L CA 0.539 55.094 54.840 -0.475 0.000 0.841 111 L CB 0.105 42.041 42.059 -0.205 0.000 1.074 111 L HN 0.840 nan 8.230 nan 0.000 0.479 112 G N -1.912 106.383 108.800 -0.842 0.000 2.566 112 G HA2 0.241 4.207 3.960 0.010 0.000 0.138 112 G HA3 0.241 4.207 3.960 0.010 0.000 0.138 112 G C -1.736 172.767 174.900 -0.662 0.000 1.133 112 G CA -0.621 44.154 45.100 -0.541 0.000 1.037 112 G HN 0.119 nan 8.290 nan 0.000 0.491 113 H N -2.203 116.712 119.070 -0.260 0.000 2.985 113 H HA 0.743 5.305 4.556 0.009 0.000 0.360 113 H C -1.069 173.950 175.328 -0.515 0.000 1.221 113 H CA -0.377 55.422 56.048 -0.415 0.000 1.121 113 H CB 2.450 31.849 29.762 -0.605 0.000 1.854 113 H HN 0.577 nan 8.280 nan 0.000 0.551 114 V N 2.514 122.089 119.914 -0.565 0.000 2.604 114 V HA 0.604 4.730 4.120 0.010 0.000 0.305 114 V C -1.555 174.122 176.094 -0.695 0.000 1.043 114 V CA -0.400 61.551 62.300 -0.582 0.000 0.888 114 V CB 0.726 32.154 31.823 -0.660 0.000 0.995 114 V HN 0.585 nan 8.190 nan 0.000 0.429 115 F N 3.044 122.910 119.950 -0.141 0.000 2.611 115 F HA 0.571 5.103 4.527 0.009 0.000 0.324 115 F C 0.850 176.608 175.800 -0.070 0.000 1.061 115 F CA -0.709 57.243 58.000 -0.080 0.000 0.954 115 F CB 2.178 41.149 39.000 -0.048 0.000 1.301 115 F HN 0.463 nan 8.300 nan 0.000 0.482 116 E N 0.227 120.522 120.200 0.159 0.000 2.411 116 E HA 0.058 4.414 4.350 0.010 0.000 0.204 116 E C -0.568 176.080 176.600 0.079 0.000 1.059 116 E CA 0.051 56.496 56.400 0.076 0.000 1.112 116 E CB -0.141 29.587 29.700 0.047 0.000 1.168 116 E HN 0.488 nan 8.360 nan 0.000 0.445 117 D N -0.557 119.909 120.400 0.109 0.000 2.670 117 D HA 0.106 4.752 4.640 0.010 0.000 0.255 117 D C 0.667 177.023 176.300 0.094 0.000 1.286 117 D CA -0.476 53.570 54.000 0.077 0.000 0.830 117 D CB 0.123 40.953 40.800 0.050 0.000 1.065 117 D HN 0.064 nan 8.370 nan 0.000 0.486 118 G N 0.668 109.523 108.800 0.093 0.000 2.543 118 G HA2 0.470 4.436 3.960 0.010 0.000 0.290 118 G HA3 0.470 4.436 3.960 0.010 0.000 0.290 118 G C -2.470 172.395 174.900 -0.057 0.000 1.310 118 G CA -1.508 43.636 45.100 0.074 0.000 1.025 118 G HN 0.008 nan 8.290 nan 0.000 0.502 119 P HA 0.163 nan 4.420 nan 0.000 0.266 119 P C 0.339 177.530 177.300 -0.181 0.000 1.215 119 P CA -0.004 62.938 63.100 -0.263 0.000 0.763 119 P CB 0.956 32.363 31.700 -0.489 0.000 0.806 120 R N 2.366 122.796 120.500 -0.117 0.000 2.280 120 R HA -0.054 4.292 4.340 0.010 0.000 0.207 120 R C 1.292 177.533 176.300 -0.099 0.000 1.043 120 R CA 1.007 57.059 56.100 -0.081 0.000 1.006 120 R CB -0.120 30.150 30.300 -0.049 0.000 0.885 120 R HN 0.600 nan 8.270 nan 0.000 0.467 121 D N 0.116 120.432 120.400 -0.140 0.000 2.340 121 D HA -0.023 4.623 4.640 0.010 0.000 0.220 121 D C 0.547 176.732 176.300 -0.192 0.000 1.039 121 D CA 0.455 54.371 54.000 -0.139 0.000 0.866 121 D CB 0.406 41.127 40.800 -0.133 0.000 0.913 121 D HN 0.100 nan 8.370 nan 0.000 0.523 122 K N -0.309 119.945 120.400 -0.243 0.000 2.755 122 K HA 0.147 4.473 4.320 0.010 0.000 0.309 122 K C 1.621 178.157 176.600 -0.107 0.000 0.972 122 K CA 0.321 56.446 56.287 -0.269 0.000 1.092 122 K CB -0.127 31.966 32.500 -0.678 0.000 3.486 122 K HN -0.048 nan 8.250 nan 0.000 1.168 123 T N -1.488 113.049 114.554 -0.029 0.000 3.067 123 T HA 0.144 4.500 4.350 0.010 0.000 0.261 123 T C 1.385 176.115 174.700 0.050 0.000 1.110 123 T CA 0.703 62.853 62.100 0.083 0.000 1.113 123 T CB -0.103 68.904 68.868 0.232 0.000 0.917 123 T HN 0.716 nan 8.240 nan 0.000 0.499 124 G N 1.208 110.010 108.800 0.002 0.000 2.155 124 G HA2 -0.212 3.754 3.960 0.010 0.000 0.257 124 G HA3 -0.212 3.754 3.960 0.010 0.000 0.257 124 G C -0.107 174.818 174.900 0.042 0.000 0.983 124 G CA 0.413 45.516 45.100 0.003 0.000 0.676 124 G HN 0.642 nan 8.290 nan 0.000 0.528 125 L N -0.580 120.697 121.223 0.091 0.000 2.334 125 L HA 0.666 5.012 4.340 0.010 0.000 0.276 125 L C 0.600 177.582 176.870 0.187 0.000 1.014 125 L CA -1.106 53.780 54.840 0.077 0.000 0.815 125 L CB 2.036 44.108 42.059 0.022 0.000 1.268 125 L HN 0.191 nan 8.230 nan 0.000 0.428 126 R N 2.202 122.798 120.500 0.159 0.000 2.320 126 R HA 0.338 4.684 4.340 0.010 0.000 0.319 126 R C -1.624 174.761 176.300 0.142 0.000 0.969 126 R CA -0.500 55.788 56.100 0.313 0.000 0.857 126 R CB 0.612 31.118 30.300 0.342 0.000 1.160 126 R HN 0.430 nan 8.270 nan 0.000 0.491 127 Y N 3.705 124.139 120.300 0.223 0.000 2.452 127 Y HA 0.189 4.744 4.550 0.009 0.000 0.348 127 Y C 0.243 176.169 175.900 0.043 0.000 0.985 127 Y CA -0.311 57.858 58.100 0.116 0.000 1.214 127 Y CB 1.077 39.628 38.460 0.150 0.000 1.136 127 Y HN 0.501 nan 8.280 nan 0.000 0.523 128 C N 7.333 126.706 119.300 0.123 0.000 2.239 128 C HA 0.622 5.088 4.460 0.010 0.000 0.323 128 C C -0.741 174.211 174.990 -0.064 0.000 1.205 128 C CA -0.757 58.296 59.018 0.057 0.000 1.584 128 C CB -1.858 25.988 27.740 0.175 0.000 2.201 128 C HN 0.593 nan 8.230 nan 0.000 0.475 129 I N 5.607 126.146 120.570 -0.052 0.000 2.433 129 I HA 0.315 4.491 4.170 0.010 0.000 0.292 129 I C 0.111 176.229 176.117 0.002 0.000 1.001 129 I CA -0.465 60.789 61.300 -0.077 0.000 1.119 129 I CB 1.390 39.318 38.000 -0.120 0.000 1.289 129 I HN 0.658 nan 8.210 nan 0.000 0.438 130 N N 2.764 121.454 118.700 -0.016 0.000 2.454 130 N HA -0.007 4.739 4.740 0.010 0.000 0.260 130 N C 1.307 176.918 175.510 0.168 0.000 1.218 130 N CA 0.184 53.313 53.050 0.132 0.000 0.904 130 N CB 0.712 39.262 38.487 0.105 0.000 1.065 130 N HN 0.592 nan 8.380 nan 0.000 0.462 131 S N 2.410 118.239 115.700 0.214 0.000 2.387 131 S HA -0.225 4.251 4.470 0.010 0.000 0.230 131 S C 1.790 176.523 174.600 0.223 0.000 1.035 131 S CA 1.523 59.873 58.200 0.249 0.000 1.014 131 S CB -0.207 63.049 63.200 0.093 0.000 0.836 131 S HN 0.712 nan 8.310 nan 0.000 0.466 132 A N 0.127 123.032 122.820 0.143 0.000 2.209 132 A HA 0.439 4.764 4.320 0.010 0.000 0.212 132 A C 2.031 179.689 177.584 0.123 0.000 1.158 132 A CA 1.222 53.329 52.037 0.117 0.000 0.742 132 A CB -0.651 18.407 19.000 0.096 0.000 0.790 132 A HN 0.662 nan 8.150 nan 0.000 0.472 133 A N -0.935 121.958 122.820 0.123 0.000 2.218 133 A HA 0.524 4.849 4.320 0.010 0.000 0.209 133 A C 0.684 178.342 177.584 0.123 0.000 1.168 133 A CA 0.153 52.238 52.037 0.081 0.000 0.804 133 A CB -0.111 18.898 19.000 0.015 0.000 0.834 133 A HN 0.410 nan 8.150 nan 0.000 0.482 134 L N -1.124 120.235 121.223 0.227 0.000 2.323 134 L HA 0.523 4.868 4.340 0.010 0.000 0.265 134 L C -0.681 176.431 176.870 0.403 0.000 1.012 134 L CA -1.002 54.020 54.840 0.303 0.000 0.820 134 L CB 1.938 44.221 42.059 0.375 0.000 1.334 134 L HN 0.158 nan 8.230 nan 0.000 0.427 135 N N 0.362 119.260 118.700 0.329 0.000 2.371 135 N HA 0.391 5.137 4.740 0.010 0.000 0.291 135 N C -1.494 174.129 175.510 0.187 0.000 1.053 135 N CA -0.433 52.810 53.050 0.321 0.000 0.870 135 N CB 1.501 40.100 38.487 0.187 0.000 1.503 135 N HN 0.370 nan 8.380 nan 0.000 0.485 136 F N 2.314 122.187 119.950 -0.129 0.000 2.410 136 F HA 0.369 4.902 4.527 0.010 0.000 0.348 136 F C 0.280 175.969 175.800 -0.185 0.000 1.106 136 F CA -0.564 57.159 58.000 -0.463 0.000 1.163 136 F CB 0.833 39.370 39.000 -0.772 0.000 1.129 136 F HN 0.452 nan 8.300 nan 0.000 0.516 137 E N 5.402 125.113 120.200 -0.815 0.000 2.114 137 E HA 0.539 4.895 4.350 0.010 0.000 0.266 137 E C -1.082 174.848 176.600 -1.117 0.000 0.896 137 E CA -0.956 55.044 56.400 -0.668 0.000 0.750 137 E CB 1.079 30.625 29.700 -0.257 0.000 1.121 137 E HN 0.834 nan 8.360 nan 0.000 0.413 138 A N 5.091 127.409 122.820 -0.837 0.000 2.488 138 A HA 0.154 4.480 4.320 0.010 0.000 0.249 138 A C -0.136 177.279 177.584 -0.282 0.000 1.083 138 A CA 0.039 51.764 52.037 -0.520 0.000 0.768 138 A CB 0.253 19.199 19.000 -0.089 0.000 1.017 138 A HN 0.648 nan 8.150 nan 0.000 0.496 139 K N 3.696 123.983 120.400 -0.188 0.000 2.762 139 K HA 0.306 4.632 4.320 0.010 0.000 0.180 139 K C -2.657 173.927 176.600 -0.026 0.000 1.067 139 K CA -1.160 55.070 56.287 -0.094 0.000 0.973 139 K CB 0.964 33.408 32.500 -0.093 0.000 1.290 139 K HN 0.585 nan 8.250 nan 0.000 0.604 140 P HA 0.000 nan 4.420 nan 0.000 0.216 140 P CA 0.000 63.113 63.100 0.021 0.000 0.800 140 P CB 0.000 31.718 31.700 0.030 0.000 0.726