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 3cez_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 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 0.000 175.932 175.900 0.053 0.000 1.272 10 Y CA 0.000 58.124 58.100 0.039 0.000 1.940 10 Y CB 0.000 38.490 38.460 0.050 0.000 1.050 11 P HA -0.164 nan 4.420 nan 0.000 0.217 11 P C 0.280 177.668 177.300 0.146 0.000 1.150 11 P CA 1.100 64.277 63.100 0.129 0.000 0.832 11 P CB 0.340 32.103 31.700 0.105 0.000 0.787 12 Y N 4.057 124.400 120.300 0.071 0.000 2.650 12 Y HA 0.143 4.699 4.550 0.009 0.000 0.331 12 Y C -1.804 174.122 175.900 0.043 0.000 1.165 12 Y CA -2.438 55.687 58.100 0.041 0.000 1.473 12 Y CB -0.213 38.261 38.460 0.022 0.000 1.224 12 Y HN 0.007 nan 8.280 nan 0.000 0.533 13 P HA 0.185 nan 4.420 nan 0.000 0.271 13 P C -1.253 175.928 177.300 -0.198 0.000 1.216 13 P CA -0.222 62.731 63.100 -0.245 0.000 0.776 13 P CB 0.598 32.146 31.700 -0.253 0.000 0.881 14 K N 1.669 122.043 120.400 -0.042 0.000 2.267 14 K HA 0.279 4.605 4.320 0.010 0.000 0.282 14 K C -0.470 176.138 176.600 0.013 0.000 1.078 14 K CA -0.489 55.812 56.287 0.024 0.000 0.903 14 K CB 0.125 32.659 32.500 0.058 0.000 1.111 14 K HN 0.531 nan 8.250 nan 0.000 0.475 15 D N 2.227 122.644 120.400 0.029 0.000 2.408 15 D HA 0.146 4.792 4.640 0.010 0.000 0.261 15 D C 0.315 176.661 176.300 0.077 0.000 1.190 15 D CA -0.463 53.559 54.000 0.036 0.000 0.910 15 D CB 1.229 42.036 40.800 0.011 0.000 1.097 15 D HN 0.608 nan 8.370 nan 0.000 0.522 16 D N 2.422 122.877 120.400 0.092 0.000 2.123 16 D HA -0.167 4.479 4.640 0.010 0.000 0.196 16 D C 1.842 178.212 176.300 0.115 0.000 0.992 16 D CA 1.673 55.760 54.000 0.146 0.000 0.833 16 D CB 0.429 41.321 40.800 0.154 0.000 0.954 16 D HN 0.414 nan 8.370 nan 0.000 0.455 17 A N 0.451 123.308 122.820 0.062 0.000 1.902 17 A HA -0.210 4.116 4.320 0.010 0.000 0.217 17 A C 2.189 179.790 177.584 0.028 0.000 1.181 17 A CA 1.628 53.681 52.037 0.027 0.000 0.623 17 A CB -0.686 18.325 19.000 0.018 0.000 0.818 17 A HN 0.274 nan 8.150 nan 0.000 0.443 18 E N 0.245 120.472 120.200 0.044 0.000 2.072 18 E HA -0.134 4.221 4.350 0.010 0.000 0.191 18 E C 2.039 178.681 176.600 0.070 0.000 0.985 18 E CA 1.010 57.438 56.400 0.047 0.000 0.801 18 E CB -0.282 29.446 29.700 0.047 0.000 0.750 18 E HN 0.644 nan 8.360 nan 0.000 0.452 19 L N 0.177 121.468 121.223 0.113 0.000 2.012 19 L HA -0.178 4.168 4.340 0.010 0.000 0.210 19 L C 2.882 179.843 176.870 0.152 0.000 1.073 19 L CA 1.385 56.332 54.840 0.178 0.000 0.748 19 L CB -0.396 41.825 42.059 0.269 0.000 0.891 19 L HN 0.053 nan 8.230 nan 0.000 0.431 20 R N -0.494 120.018 120.500 0.020 0.000 2.120 20 R HA -0.111 4.235 4.340 0.010 0.000 0.234 20 R C 2.425 178.670 176.300 -0.093 0.000 1.123 20 R CA 0.970 56.947 56.100 -0.205 0.000 0.975 20 R CB -0.159 29.954 30.300 -0.311 0.000 0.866 20 R HN 0.376 nan 8.270 nan 0.000 0.446 21 R N -0.203 120.280 120.500 -0.028 0.000 2.073 21 R HA -0.053 4.292 4.340 0.010 0.000 0.229 21 R C 2.325 178.632 176.300 0.011 0.000 1.120 21 R CA 1.076 57.170 56.100 -0.010 0.000 0.967 21 R CB -0.104 30.196 30.300 0.001 0.000 0.862 21 R HN 0.126 nan 8.270 nan 0.000 0.436 22 R N 0.453 120.974 120.500 0.034 0.000 2.090 22 R HA 0.104 4.450 4.340 0.010 0.000 0.219 22 R C 0.355 176.688 176.300 0.055 0.000 1.100 22 R CA 0.340 56.467 56.100 0.045 0.000 0.991 22 R CB 0.129 30.464 30.300 0.057 0.000 0.893 22 R HN -0.002 nan 8.270 nan 0.000 0.443 23 L N 2.510 123.780 121.223 0.079 0.000 2.371 23 L HA 0.163 4.508 4.340 0.010 0.000 0.272 23 L C 0.569 177.486 176.870 0.078 0.000 1.124 23 L CA -0.568 54.331 54.840 0.099 0.000 0.816 23 L CB 1.334 43.493 42.059 0.167 0.000 1.129 23 L HN 0.311 nan 8.230 nan 0.000 0.448 24 T N -0.414 114.183 114.554 0.073 0.000 2.855 24 T HA 0.071 4.426 4.350 0.010 0.000 0.314 24 T C -1.772 172.979 174.700 0.086 0.000 1.077 24 T CA -1.201 60.935 62.100 0.060 0.000 1.095 24 T CB 0.670 69.569 68.868 0.053 0.000 0.987 24 T HN 0.394 nan 8.240 nan 0.000 0.546 25 P HA -0.119 nan 4.420 nan 0.000 0.216 25 P C 1.676 179.054 177.300 0.131 0.000 1.150 25 P CA 0.949 64.102 63.100 0.088 0.000 0.843 25 P CB -0.079 31.654 31.700 0.055 0.000 0.787 26 M N -0.592 119.068 119.600 0.101 0.000 2.099 26 M HA -0.181 4.305 4.480 0.010 0.000 0.262 26 M C 2.061 178.426 176.300 0.108 0.000 1.067 26 M CA 1.880 57.240 55.300 0.101 0.000 1.124 26 M CB -1.140 31.506 32.600 0.077 0.000 1.353 26 M HN -0.161 nan 8.290 nan 0.000 0.410 27 Q N -1.554 118.309 119.800 0.104 0.000 2.061 27 Q HA -0.252 4.093 4.340 0.010 0.000 0.204 27 Q C 2.065 178.117 176.000 0.087 0.000 0.984 27 Q CA 2.345 58.205 55.803 0.096 0.000 0.846 27 Q CB -0.633 28.163 28.738 0.097 0.000 0.902 27 Q HN 0.686 nan 8.270 nan 0.000 0.421 28 Y N 1.549 121.848 120.300 -0.000 0.000 2.089 28 Y HA -0.249 4.305 4.550 0.008 0.000 0.282 28 Y C 2.199 178.048 175.900 -0.085 0.000 1.139 28 Y CA 1.595 59.666 58.100 -0.047 0.000 1.123 28 Y CB 0.095 38.523 38.460 -0.053 0.000 0.980 28 Y HN 0.020 nan 8.280 nan 0.000 0.493 29 E N -0.187 120.075 120.200 0.104 0.000 2.085 29 E HA -0.182 4.174 4.350 0.010 0.000 0.194 29 E C 2.461 179.072 176.600 0.017 0.000 0.994 29 E CA 1.447 57.885 56.400 0.064 0.000 0.801 29 E CB -0.830 28.983 29.700 0.189 0.000 0.743 29 E HN 0.428 nan 8.360 nan 0.000 0.453 30 V N 1.541 121.489 119.914 0.057 0.000 2.255 30 V HA -0.271 3.855 4.120 0.010 0.000 0.247 30 V C 2.709 178.860 176.094 0.095 0.000 1.051 30 V CA 2.501 64.866 62.300 0.109 0.000 1.018 30 V CB -1.022 30.875 31.823 0.123 0.000 0.641 30 V HN 0.476 nan 8.190 nan 0.000 0.445 31 T N -3.063 111.478 114.554 -0.022 0.000 2.978 31 T HA -0.113 4.242 4.350 0.010 0.000 0.262 31 T C 1.724 176.335 174.700 -0.150 0.000 1.063 31 T CA 0.784 62.851 62.100 -0.056 0.000 1.140 31 T CB -0.082 68.734 68.868 -0.087 0.000 0.886 31 T HN 0.373 nan 8.240 nan 0.000 0.470 32 Q N 0.620 120.199 119.800 -0.368 0.000 2.349 32 Q HA 0.157 4.503 4.340 0.010 0.000 0.209 32 Q C 1.101 176.950 176.000 -0.251 0.000 0.920 32 Q CA 1.059 56.563 55.803 -0.497 0.000 0.901 32 Q CB -0.011 28.036 28.738 -1.152 0.000 1.021 32 Q HN 0.818 nan 8.270 nan 0.000 0.519 33 H N -0.636 118.330 119.070 -0.174 0.000 2.581 33 H HA 0.464 5.025 4.556 0.008 0.000 0.275 33 H C 0.214 175.476 175.328 -0.110 0.000 1.126 33 H CA -0.019 55.975 56.048 -0.090 0.000 1.097 33 H CB 0.826 30.574 29.762 -0.024 0.000 1.626 33 H HN 0.186 nan 8.280 nan 0.000 0.565 34 A N 1.000 123.772 122.820 -0.080 0.000 2.783 34 A HA -0.206 4.120 4.320 0.010 0.000 0.292 34 A C 1.075 178.524 177.584 -0.225 0.000 1.495 34 A CA 0.440 52.215 52.037 -0.437 0.000 0.787 34 A CB -2.113 16.555 19.000 -0.555 0.000 1.017 34 A HN 0.600 nan 8.150 nan 0.000 0.516 35 A N -0.471 122.352 122.820 0.005 0.000 2.386 35 A HA 0.603 4.929 4.320 0.010 0.000 0.246 35 A C 0.677 178.333 177.584 0.119 0.000 1.089 35 A CA 0.966 53.048 52.037 0.075 0.000 0.790 35 A CB 0.162 19.230 19.000 0.113 0.000 1.042 35 A HN 1.184 nan 8.150 nan 0.000 0.497 36 T N 1.873 116.499 114.554 0.120 0.000 2.786 36 T HA 0.315 4.671 4.350 0.010 0.000 0.283 36 T C -0.262 174.570 174.700 0.219 0.000 0.992 36 T CA -0.322 61.876 62.100 0.163 0.000 0.954 36 T CB 0.839 69.768 68.868 0.102 0.000 0.934 36 T HN 0.697 nan 8.240 nan 0.000 0.440 37 E N 3.686 124.053 120.200 0.279 0.000 2.452 37 E HA 0.069 4.424 4.350 0.010 0.000 0.261 37 E C -2.191 174.605 176.600 0.326 0.000 0.987 37 E CA -1.346 55.214 56.400 0.267 0.000 0.926 37 E CB 0.385 30.239 29.700 0.258 0.000 0.934 37 E HN 0.284 nan 8.360 nan 0.000 0.452 38 P HA 0.040 nan 4.420 nan 0.000 0.269 38 P C -2.465 174.655 177.300 -0.300 0.000 1.209 38 P CA -1.010 62.105 63.100 0.026 0.000 0.776 38 P CB 0.055 31.758 31.700 0.005 0.000 0.876 39 P HA 0.014 nan 4.420 nan 0.000 0.268 39 P C -0.226 176.598 177.300 -0.793 0.000 1.205 39 P CA 0.324 62.520 63.100 -1.507 0.000 0.771 39 P CB -0.022 30.709 31.700 -1.615 0.000 0.858 40 F N -0.620 118.985 119.950 -0.574 0.000 2.884 40 F HA -0.224 4.306 4.527 0.006 0.000 0.294 40 F C 1.331 176.996 175.800 -0.225 0.000 0.723 40 F CA 1.463 59.269 58.000 -0.324 0.000 1.294 40 F CB -3.043 35.806 39.000 -0.252 0.000 1.551 40 F HN 0.418 nan 8.300 nan 0.000 0.363 41 T N -3.205 111.265 114.554 -0.141 0.000 2.985 41 T HA 0.487 4.843 4.350 0.010 0.000 0.254 41 T C 1.158 175.812 174.700 -0.077 0.000 1.021 41 T CA 0.426 62.483 62.100 -0.073 0.000 0.957 41 T CB 0.261 69.100 68.868 -0.049 0.000 1.047 41 T HN 0.543 nan 8.240 nan 0.000 0.511 42 G N 0.797 109.532 108.800 -0.109 0.000 2.503 42 G HA2 0.344 4.310 3.960 0.010 0.000 0.257 42 G HA3 0.344 4.310 3.960 0.010 0.000 0.257 42 G C 0.467 175.303 174.900 -0.106 0.000 1.214 42 G CA -0.388 44.667 45.100 -0.074 0.000 0.839 42 G HN 0.349 nan 8.290 nan 0.000 0.559 43 E N 0.458 120.543 120.200 -0.193 0.000 2.153 43 E HA -0.156 4.200 4.350 0.010 0.000 0.194 43 E C 0.598 177.045 176.600 -0.255 0.000 0.988 43 E CA 1.086 57.297 56.400 -0.314 0.000 0.811 43 E CB -0.034 29.314 29.700 -0.587 0.000 0.746 43 E HN 0.626 nan 8.360 nan 0.000 0.466 44 Y N -0.346 119.961 120.300 0.013 0.000 2.458 44 Y HA 0.181 4.738 4.550 0.012 0.000 0.256 44 Y C 2.021 177.875 175.900 -0.077 0.000 1.159 44 Y CA 0.249 58.350 58.100 0.002 0.000 1.261 44 Y CB 0.129 38.649 38.460 0.099 0.000 1.119 44 Y HN -0.017 nan 8.280 nan 0.000 0.524 45 T N -0.144 114.428 114.554 0.030 0.000 2.699 45 T HA -0.169 4.187 4.350 0.010 0.000 0.268 45 T C 0.963 175.620 174.700 -0.071 0.000 1.036 45 T CA 2.066 64.125 62.100 -0.068 0.000 1.147 45 T CB -0.104 68.694 68.868 -0.118 0.000 0.862 45 T HN 0.339 nan 8.240 nan 0.000 0.446 46 D N 0.501 120.895 120.400 -0.011 0.000 2.395 46 D HA 0.110 4.755 4.640 0.010 0.000 0.213 46 D C 0.199 176.509 176.300 0.015 0.000 1.110 46 D CA 0.103 54.114 54.000 0.019 0.000 0.835 46 D CB 0.127 40.953 40.800 0.044 0.000 0.965 46 D HN 0.265 nan 8.370 nan 0.000 0.505 47 T N 1.110 115.674 114.554 0.015 0.000 2.908 47 T HA 0.043 4.399 4.350 0.010 0.000 0.301 47 T C 1.149 175.842 174.700 -0.012 0.000 1.019 47 T CA 0.556 62.653 62.100 -0.004 0.000 1.152 47 T CB 1.242 70.116 68.868 0.010 0.000 0.966 47 T HN 0.092 nan 8.240 nan 0.000 0.540 48 E N 0.819 121.012 120.200 -0.011 0.000 2.601 48 E HA 0.063 4.419 4.350 0.010 0.000 0.219 48 E C -0.296 176.334 176.600 0.051 0.000 0.964 48 E CA -0.327 56.092 56.400 0.032 0.000 1.050 48 E CB 0.609 30.332 29.700 0.039 0.000 1.068 48 E HN 0.609 nan 8.360 nan 0.000 0.496 49 D N 1.651 122.051 120.400 0.001 0.000 2.399 49 D HA 0.147 4.793 4.640 0.010 0.000 0.241 49 D C 0.141 176.590 176.300 0.249 0.000 1.133 49 D CA 0.180 54.238 54.000 0.096 0.000 0.890 49 D CB 1.101 41.956 40.800 0.091 0.000 1.201 49 D HN 0.063 nan 8.370 nan 0.000 0.432 50 A N 1.199 124.161 122.820 0.236 0.000 2.477 50 A HA 0.557 4.882 4.320 0.010 0.000 0.246 50 A C 0.741 178.466 177.584 0.235 0.000 1.078 50 A CA 0.614 52.776 52.037 0.210 0.000 0.770 50 A CB 0.429 19.497 19.000 0.114 0.000 1.011 50 A HN 0.686 nan 8.150 nan 0.000 0.494 51 G N 0.266 109.133 108.800 0.113 0.000 2.341 51 G HA2 0.423 4.388 3.960 0.010 0.000 0.293 51 G HA3 0.423 4.388 3.960 0.010 0.000 0.293 51 G C -1.536 173.215 174.900 -0.248 0.000 1.298 51 G CA -0.750 44.192 45.100 -0.263 0.000 0.868 51 G HN 0.674 nan 8.290 nan 0.000 0.540 52 I N 0.345 120.600 120.570 -0.525 0.000 2.465 52 I HA 0.408 4.583 4.170 0.010 0.000 0.291 52 I C -0.968 174.855 176.117 -0.491 0.000 1.014 52 I CA -1.134 59.937 61.300 -0.382 0.000 1.093 52 I CB 1.433 39.198 38.000 -0.391 0.000 1.267 52 I HN 0.493 nan 8.210 nan 0.000 0.431 53 Y N 4.660 124.865 120.300 -0.159 0.000 2.383 53 Y HA 0.323 4.879 4.550 0.009 0.000 0.344 53 Y C 0.299 176.058 175.900 -0.235 0.000 0.986 53 Y CA -0.224 57.821 58.100 -0.091 0.000 1.175 53 Y CB 0.456 38.904 38.460 -0.019 0.000 1.152 53 Y HN 0.458 nan 8.280 nan 0.000 0.511 54 H N 0.476 119.565 119.070 0.031 0.000 2.479 54 H HA 0.254 4.815 4.556 0.009 0.000 0.335 54 H C -0.434 174.896 175.328 0.003 0.000 1.142 54 H CA -0.859 55.173 56.048 -0.026 0.000 1.234 54 H CB 1.019 30.741 29.762 -0.067 0.000 1.503 54 H HN 0.807 nan 8.280 nan 0.000 0.510 55 C N 3.482 122.818 119.300 0.060 0.000 2.523 55 C HA -0.069 4.397 4.460 0.010 0.000 0.406 55 C C 2.146 177.146 174.990 0.017 0.000 1.449 55 C CA 0.148 59.166 59.018 0.001 0.000 1.588 55 C CB -1.102 26.581 27.740 -0.095 0.000 2.514 55 C HN 0.830 nan 8.230 nan 0.000 0.606 56 V N 6.494 126.429 119.914 0.034 0.000 2.759 56 V HA -0.064 4.062 4.120 0.010 0.000 0.256 56 V C 1.713 177.804 176.094 -0.004 0.000 1.080 56 V CA 2.408 64.737 62.300 0.047 0.000 1.101 56 V CB -0.013 31.861 31.823 0.085 0.000 0.698 56 V HN 0.920 nan 8.190 nan 0.000 0.477 57 V N 0.020 119.896 119.914 -0.064 0.000 2.283 57 V HA -0.155 3.971 4.120 0.010 0.000 0.239 57 V C 2.469 178.427 176.094 -0.227 0.000 1.035 57 V CA 1.963 64.204 62.300 -0.099 0.000 1.018 57 V CB -0.292 31.462 31.823 -0.115 0.000 0.658 57 V HN 0.813 nan 8.190 nan 0.000 0.459 58 C N -0.576 118.460 119.300 -0.440 0.000 2.912 58 C HA 0.648 5.114 4.460 0.010 0.000 0.274 58 C C 1.990 176.781 174.990 -0.333 0.000 1.248 58 C CA 0.063 58.605 59.018 -0.794 0.000 1.694 58 C CB -0.035 26.942 27.740 -1.271 0.000 2.024 58 C HN 0.963 nan 8.230 nan 0.000 0.605 59 G N 0.927 109.623 108.800 -0.172 0.000 2.195 59 G HA2 -0.201 3.765 3.960 0.010 0.000 0.246 59 G HA3 -0.201 3.765 3.960 0.010 0.000 0.246 59 G C 0.085 175.011 174.900 0.043 0.000 0.984 59 G CA 0.444 45.499 45.100 -0.075 0.000 0.633 59 G HN 0.668 nan 8.290 nan 0.000 0.525 60 T N 1.730 116.265 114.554 -0.032 0.000 2.928 60 T HA 0.479 4.835 4.350 0.010 0.000 0.305 60 T C 0.879 175.573 174.700 -0.009 0.000 1.035 60 T CA 0.532 62.624 62.100 -0.014 0.000 1.145 60 T CB 1.422 70.234 68.868 -0.092 0.000 0.963 60 T HN 1.455 nan 8.240 nan 0.000 0.545 61 A N 3.369 126.142 122.820 -0.078 0.000 2.454 61 A HA 0.445 4.771 4.320 0.010 0.000 0.260 61 A C 0.913 178.293 177.584 -0.340 0.000 1.106 61 A CA -0.366 51.450 52.037 -0.368 0.000 0.780 61 A CB -0.176 18.610 19.000 -0.357 0.000 1.044 61 A HN 0.957 nan 8.150 nan 0.000 0.498 62 L N 1.371 122.359 121.223 -0.392 0.000 2.515 62 L HA 0.380 4.726 4.340 0.010 0.000 0.202 62 L C -0.512 175.755 176.870 -1.006 0.000 1.056 62 L CA 0.449 54.930 54.840 -0.599 0.000 0.847 62 L CB 0.161 41.964 42.059 -0.428 0.000 1.131 62 L HN 0.648 nan 8.230 nan 0.000 0.484 63 F N -0.367 119.349 119.950 -0.389 0.000 2.578 63 F HA 0.358 4.891 4.527 0.010 0.000 0.311 63 F C -0.216 175.475 175.800 -0.181 0.000 1.094 63 F CA -0.958 56.761 58.000 -0.468 0.000 0.923 63 F CB 1.679 40.000 39.000 -1.132 0.000 1.230 63 F HN -0.184 nan 8.300 nan 0.000 0.450 64 E N 0.409 120.648 120.200 0.066 0.000 2.277 64 E HA 0.256 4.612 4.350 0.010 0.000 0.274 64 E C 0.496 177.289 176.600 0.321 0.000 1.022 64 E CA -0.113 56.368 56.400 0.134 0.000 0.853 64 E CB 1.515 31.235 29.700 0.034 0.000 1.086 64 E HN 0.712 nan 8.360 nan 0.000 0.397 65 S N 1.756 117.675 115.700 0.364 0.000 2.402 65 S HA -0.195 4.281 4.470 0.010 0.000 0.233 65 S C 1.899 176.647 174.600 0.247 0.000 1.030 65 S CA 1.157 59.598 58.200 0.401 0.000 1.003 65 S CB -0.560 62.843 63.200 0.338 0.000 0.813 65 S HN 0.724 nan 8.310 nan 0.000 0.477 66 G N 1.030 109.933 108.800 0.172 0.000 2.443 66 G HA2 0.186 4.152 3.960 0.010 0.000 0.219 66 G HA3 0.186 4.152 3.960 0.010 0.000 0.219 66 G C 1.395 176.354 174.900 0.099 0.000 1.131 66 G CA 0.551 45.737 45.100 0.144 0.000 0.775 66 G HN 0.810 nan 8.290 nan 0.000 0.547 67 A N -0.639 122.153 122.820 -0.046 0.000 2.218 67 A HA 0.345 4.671 4.320 0.010 0.000 0.209 67 A C 1.227 178.655 177.584 -0.259 0.000 1.168 67 A CA 0.160 51.861 52.037 -0.561 0.000 0.804 67 A CB -0.012 18.718 19.000 -0.449 0.000 0.834 67 A HN 0.298 nan 8.150 nan 0.000 0.482 68 K N 0.298 120.748 120.400 0.083 0.000 2.174 68 K HA 0.448 4.774 4.320 0.010 0.000 0.275 68 K C -0.954 175.720 176.600 0.124 0.000 1.015 68 K CA -0.452 55.784 56.287 -0.086 0.000 0.933 68 K CB 0.450 32.839 32.500 -0.185 0.000 1.025 68 K HN 0.415 nan 8.250 nan 0.000 0.463 69 Y N -0.055 120.194 120.300 -0.086 0.000 2.625 69 Y HA 0.280 4.837 4.550 0.011 0.000 0.338 69 Y C -1.223 174.686 175.900 0.015 0.000 1.123 69 Y CA -1.255 56.880 58.100 0.059 0.000 1.046 69 Y CB 0.821 39.397 38.460 0.193 0.000 1.299 69 Y HN 0.549 nan 8.280 nan 0.000 0.464 70 H N 2.424 121.484 119.070 -0.017 0.000 2.911 70 H HA 0.238 4.800 4.556 0.010 0.000 0.273 70 H C 0.355 175.636 175.328 -0.078 0.000 1.157 70 H CA 0.704 56.691 56.048 -0.101 0.000 1.402 70 H CB 1.316 31.082 29.762 0.006 0.000 1.463 70 H HN 0.911 nan 8.280 nan 0.000 0.475 71 S N 2.619 117.989 115.700 -0.550 0.000 2.458 71 S HA 0.059 4.535 4.470 0.010 0.000 0.223 71 S C 1.736 176.180 174.600 -0.259 0.000 1.019 71 S CA 0.457 58.482 58.200 -0.292 0.000 0.937 71 S CB 0.211 63.186 63.200 -0.375 0.000 0.788 71 S HN 0.851 nan 8.310 nan 0.000 0.511 72 G N 0.699 109.152 108.800 -0.578 0.000 2.179 72 G HA2 -0.390 3.576 3.960 0.010 0.000 0.260 72 G HA3 -0.390 3.576 3.960 0.010 0.000 0.260 72 G C 1.091 175.927 174.900 -0.106 0.000 0.977 72 G CA 0.560 45.483 45.100 -0.297 0.000 0.641 72 G HN 1.400 nan 8.290 nan 0.000 0.533 73 C N -0.246 118.945 119.300 -0.182 0.000 2.500 73 C HA 0.565 5.031 4.460 0.010 0.000 0.273 73 C C 2.367 177.010 174.990 -0.577 0.000 1.428 73 C CA 0.891 59.817 59.018 -0.154 0.000 1.766 73 C CB -0.854 26.894 27.740 0.014 0.000 1.817 73 C HN 2.404 nan 8.230 nan 0.000 0.543 74 G N -1.822 106.488 108.800 -0.816 0.000 2.141 74 G HA2 -0.168 3.798 3.960 0.010 0.000 0.231 74 G HA3 -0.168 3.798 3.960 0.010 0.000 0.231 74 G C -0.257 173.937 174.900 -1.177 0.000 0.984 74 G CA 0.197 44.319 45.100 -1.629 0.000 0.660 74 G HN 0.641 nan 8.290 nan 0.000 0.525 75 W N -0.918 120.124 121.300 -0.430 0.000 3.031 75 W HA 0.458 5.123 4.660 0.008 0.000 0.337 75 W C -2.358 173.977 176.519 -0.306 0.000 1.187 75 W CA -2.347 54.827 57.345 -0.284 0.000 1.166 75 W CB 0.889 30.226 29.460 -0.206 0.000 1.437 75 W HN -0.104 nan 8.180 nan 0.000 0.551 76 P HA -0.051 nan 4.420 nan 0.000 0.260 76 P C -0.449 176.595 177.300 -0.427 0.000 1.172 76 P CA 1.113 64.037 63.100 -0.293 0.000 0.760 76 P CB 0.417 32.011 31.700 -0.176 0.000 0.773 77 S N 2.620 117.847 115.700 -0.787 0.000 2.594 77 S HA 0.576 5.051 4.470 0.010 0.000 0.296 77 S C -1.179 172.898 174.600 -0.872 0.000 1.124 77 S CA -0.385 57.404 58.200 -0.685 0.000 1.011 77 S CB 0.556 63.303 63.200 -0.755 0.000 1.016 77 S HN 0.220 nan 8.310 nan 0.000 0.485 78 Y N 1.410 121.668 120.300 -0.070 0.000 2.512 78 Y HA 0.403 4.959 4.550 0.009 0.000 0.348 78 Y C 0.721 176.885 175.900 0.440 0.000 0.990 78 Y CA -1.420 56.718 58.100 0.063 0.000 1.033 78 Y CB 0.815 39.106 38.460 -0.282 0.000 1.259 78 Y HN 0.766 nan 8.280 nan 0.000 0.461 79 F N -0.397 119.880 119.950 0.546 0.000 2.698 79 F HA 0.401 4.933 4.527 0.009 0.000 0.295 79 F C 0.003 176.055 175.800 0.420 0.000 1.124 79 F CA -0.204 58.029 58.000 0.388 0.000 1.426 79 F CB 0.185 39.228 39.000 0.072 0.000 1.120 79 F HN 0.259 nan 8.300 nan 0.000 0.583 80 K N -0.090 120.396 120.400 0.144 0.000 2.587 80 K HA 0.488 4.813 4.320 0.010 0.000 0.276 80 K C -3.478 172.964 176.600 -0.263 0.000 0.956 80 K CA -2.039 54.235 56.287 -0.022 0.000 0.857 80 K CB 1.907 34.461 32.500 0.089 0.000 1.431 80 K HN -0.287 nan 8.250 nan 0.000 0.420 81 P HA 0.219 nan 4.420 nan 0.000 0.279 81 P C 0.634 177.640 177.300 -0.489 0.000 1.276 81 P CA -0.651 61.949 63.100 -0.834 0.000 0.801 81 P CB 0.789 31.910 31.700 -0.966 0.000 1.127 82 I N -0.331 119.922 120.570 -0.529 0.000 2.264 82 I HA -0.202 3.974 4.170 0.010 0.000 0.248 82 I C 0.570 176.552 176.117 -0.225 0.000 1.111 82 I CA 2.164 63.275 61.300 -0.314 0.000 1.382 82 I CB -0.112 37.699 38.000 -0.315 0.000 1.060 82 I HN 0.542 nan 8.210 nan 0.000 0.418 83 D N -2.933 117.317 120.400 -0.248 0.000 2.665 83 D HA 0.225 4.871 4.640 0.010 0.000 0.287 83 D C 0.590 176.792 176.300 -0.163 0.000 1.266 83 D CA -0.104 53.798 54.000 -0.163 0.000 0.830 83 D CB 0.466 41.194 40.800 -0.119 0.000 1.356 83 D HN -0.146 nan 8.370 nan 0.000 0.437 84 G N -1.657 107.085 108.800 -0.096 0.000 2.679 84 G HA2 0.133 4.099 3.960 0.010 0.000 0.212 84 G HA3 0.133 4.099 3.960 0.010 0.000 0.212 84 G C 1.080 175.941 174.900 -0.065 0.000 1.137 84 G CA 1.111 46.172 45.100 -0.066 0.000 0.787 84 G HN 0.727 nan 8.290 nan 0.000 0.534 85 E N 0.245 120.396 120.200 -0.081 0.000 2.190 85 E HA 0.149 4.505 4.350 0.010 0.000 0.191 85 E C 2.459 179.010 176.600 -0.082 0.000 0.978 85 E CA 0.937 57.298 56.400 -0.065 0.000 0.839 85 E CB -0.502 29.163 29.700 -0.057 0.000 0.787 85 E HN 0.699 nan 8.360 nan 0.000 0.473 86 V N -1.747 118.081 119.914 -0.142 0.000 3.217 86 V HA 0.221 4.347 4.120 0.010 0.000 0.264 86 V C 0.769 176.760 176.094 -0.171 0.000 1.135 86 V CA 0.050 62.245 62.300 -0.174 0.000 1.142 86 V CB -0.349 31.315 31.823 -0.265 0.000 0.754 86 V HN 0.331 nan 8.190 nan 0.000 0.484 87 I N 1.773 122.255 120.570 -0.147 0.000 2.404 87 I HA 0.569 4.745 4.170 0.010 0.000 0.293 87 I C -0.892 175.218 176.117 -0.012 0.000 0.992 87 I CA -0.612 60.633 61.300 -0.093 0.000 1.149 87 I CB 1.248 39.196 38.000 -0.087 0.000 1.315 87 I HN 0.172 nan 8.210 nan 0.000 0.446 88 D N 5.164 125.577 120.400 0.022 0.000 2.233 88 D HA 0.330 4.976 4.640 0.010 0.000 0.240 88 D C -0.446 175.880 176.300 0.043 0.000 1.074 88 D CA -0.206 53.832 54.000 0.064 0.000 0.838 88 D CB 1.157 42.058 40.800 0.169 0.000 1.124 88 D HN 0.397 nan 8.370 nan 0.000 0.475 89 E N 2.455 122.675 120.200 0.034 0.000 2.231 89 E HA 0.421 4.777 4.350 0.010 0.000 0.277 89 E C -0.423 176.180 176.600 0.005 0.000 0.999 89 E CA -0.686 55.719 56.400 0.008 0.000 0.827 89 E CB 1.904 31.605 29.700 0.001 0.000 1.101 89 E HN 0.217 nan 8.360 nan 0.000 0.393 90 K N 2.697 123.086 120.400 -0.017 0.000 2.498 90 K HA 0.289 4.615 4.320 0.010 0.000 0.254 90 K C -0.937 175.620 176.600 -0.071 0.000 0.933 90 K CA -0.837 55.440 56.287 -0.016 0.000 0.806 90 K CB 1.111 33.622 32.500 0.018 0.000 1.301 90 K HN 0.330 nan 8.250 nan 0.000 0.432 91 M N 2.391 121.928 119.600 -0.106 0.000 2.248 91 M HA 0.077 4.563 4.480 0.010 0.000 0.345 91 M C -0.310 175.760 176.300 -0.383 0.000 1.243 91 M CA 0.368 55.493 55.300 -0.292 0.000 1.090 91 M CB 0.017 32.394 32.600 -0.373 0.000 1.683 91 M HN 0.531 nan 8.290 nan 0.000 0.450 92 D N 2.309 122.434 120.400 -0.459 0.000 2.549 92 D HA 0.276 4.922 4.640 0.010 0.000 0.251 92 D C -0.859 175.214 176.300 -0.378 0.000 1.153 92 D CA -0.265 53.576 54.000 -0.266 0.000 0.861 92 D CB 0.523 41.344 40.800 0.035 0.000 1.207 92 D HN 0.428 nan 8.370 nan 0.000 0.543 93 Y N 1.209 121.529 120.300 0.032 0.000 2.555 93 Y HA 0.144 4.699 4.550 0.009 0.000 0.259 93 Y C 1.318 177.216 175.900 -0.005 0.000 1.179 93 Y CA -0.416 57.692 58.100 0.013 0.000 1.230 93 Y CB 0.062 38.524 38.460 0.003 0.000 1.146 93 Y HN 0.254 nan 8.280 nan 0.000 0.526 94 T N -2.391 112.213 114.554 0.083 0.000 2.813 94 T HA 0.038 4.394 4.350 0.010 0.000 0.297 94 T C 0.243 174.946 174.700 0.005 0.000 1.036 94 T CA -0.107 61.966 62.100 -0.045 0.000 1.044 94 T CB 0.352 69.151 68.868 -0.116 0.000 0.993 94 T HN 0.517 nan 8.240 nan 0.000 0.535 95 H N 0.014 119.101 119.070 0.029 0.000 2.820 95 H HA -0.212 4.349 4.556 0.008 0.000 0.295 95 H C 1.450 176.791 175.328 0.023 0.000 1.187 95 H CA 0.955 57.015 56.048 0.020 0.000 1.144 95 H CB -1.892 27.874 29.762 0.007 0.000 1.354 95 H HN 1.596 nan 8.280 nan 0.000 0.395 96 G N -0.646 108.203 108.800 0.082 0.000 2.153 96 G HA2 -0.332 3.634 3.960 0.010 0.000 0.252 96 G HA3 -0.332 3.634 3.960 0.010 0.000 0.252 96 G C 0.214 175.162 174.900 0.079 0.000 0.994 96 G CA 0.852 45.995 45.100 0.072 0.000 0.698 96 G HN 0.472 nan 8.290 nan 0.000 0.521 97 M N -0.453 119.202 119.600 0.092 0.000 2.619 97 M HA 0.510 4.996 4.480 0.010 0.000 0.297 97 M C -0.457 175.892 176.300 0.082 0.000 1.229 97 M CA -0.580 54.765 55.300 0.075 0.000 0.860 97 M CB 2.451 35.081 32.600 0.050 0.000 1.741 97 M HN 0.001 nan 8.290 nan 0.000 0.462 98 T N 2.441 117.033 114.554 0.063 0.000 2.772 98 T HA 0.654 5.010 4.350 0.010 0.000 0.288 98 T C -0.594 174.070 174.700 -0.060 0.000 0.994 98 T CA -0.592 61.519 62.100 0.019 0.000 0.951 98 T CB 0.653 69.585 68.868 0.108 0.000 0.933 98 T HN 0.561 nan 8.240 nan 0.000 0.447 99 R N 1.359 121.766 120.500 -0.155 0.000 2.817 99 R HA 0.687 5.033 4.340 0.010 0.000 0.268 99 R C -1.390 174.815 176.300 -0.158 0.000 1.027 99 R CA -1.032 54.973 56.100 -0.157 0.000 0.928 99 R CB 1.736 31.894 30.300 -0.236 0.000 1.228 99 R HN 0.310 nan 8.270 nan 0.000 0.469 100 V N 1.523 121.341 119.914 -0.160 0.000 2.333 100 V HA 0.167 4.293 4.120 0.010 0.000 0.274 100 V C 0.233 176.287 176.094 -0.067 0.000 1.028 100 V CA -0.453 61.767 62.300 -0.134 0.000 0.851 100 V CB 0.956 32.674 31.823 -0.176 0.000 1.000 100 V HN 0.649 nan 8.190 nan 0.000 0.456 101 E N 3.866 124.027 120.200 -0.065 0.000 2.373 101 E HA 0.366 4.721 4.350 0.010 0.000 0.267 101 E C -1.175 175.310 176.600 -0.191 0.000 1.032 101 E CA -0.308 55.943 56.400 -0.248 0.000 0.889 101 E CB 1.478 31.097 29.700 -0.135 0.000 0.984 101 E HN 0.467 nan 8.360 nan 0.000 0.425 102 V N 5.173 124.935 119.914 -0.253 0.000 2.495 102 V HA 0.463 4.588 4.120 0.010 0.000 0.298 102 V C -0.090 175.914 176.094 -0.150 0.000 1.031 102 V CA -0.547 61.682 62.300 -0.118 0.000 0.871 102 V CB 1.622 33.439 31.823 -0.009 0.000 0.988 102 V HN 0.706 nan 8.190 nan 0.000 0.432 103 R N 2.088 122.540 120.500 -0.080 0.000 2.854 103 R HA 0.535 4.881 4.340 0.010 0.000 0.271 103 R C -0.870 175.363 176.300 -0.112 0.000 0.994 103 R CA -0.645 55.390 56.100 -0.109 0.000 0.945 103 R CB 1.889 32.140 30.300 -0.081 0.000 1.194 103 R HN 0.724 nan 8.270 nan 0.000 0.476 104 C N 1.962 121.161 119.300 -0.169 0.000 2.651 104 C HA 0.060 4.526 4.460 0.010 0.000 0.410 104 C C 1.574 176.473 174.990 -0.151 0.000 1.372 104 C CA -0.081 58.836 59.018 -0.169 0.000 1.707 104 C CB -0.970 26.654 27.740 -0.193 0.000 2.501 104 C HN 0.824 nan 8.230 nan 0.000 0.598 105 N N 2.290 120.965 118.700 -0.041 0.000 2.381 105 N HA -0.101 4.645 4.740 0.010 0.000 0.182 105 N C 1.728 177.334 175.510 0.159 0.000 1.025 105 N CA 1.236 54.353 53.050 0.111 0.000 0.888 105 N CB -0.044 38.480 38.487 0.061 0.000 0.965 105 N HN 0.899 nan 8.380 nan 0.000 0.438 106 Q N -0.536 119.279 119.800 0.026 0.000 2.137 106 Q HA 0.041 4.387 4.340 0.010 0.000 0.198 106 Q C 1.804 177.857 176.000 0.088 0.000 0.960 106 Q CA 1.455 57.290 55.803 0.052 0.000 0.847 106 Q CB -0.208 28.512 28.738 -0.030 0.000 0.915 106 Q HN 0.535 nan 8.270 nan 0.000 0.448 107 C N -3.885 115.360 119.300 -0.091 0.000 3.724 107 C HA 0.767 5.233 4.460 0.010 0.000 0.327 107 C C 1.502 176.234 174.990 -0.430 0.000 1.490 107 C CA 0.184 59.150 59.018 -0.087 0.000 1.825 107 C CB 0.125 27.775 27.740 -0.151 0.000 2.613 107 C HN 0.593 nan 8.230 nan 0.000 0.692 108 G N 1.425 109.645 108.800 -0.968 0.000 2.159 108 G HA2 0.110 4.076 3.960 0.010 0.000 0.256 108 G HA3 0.110 4.076 3.960 0.010 0.000 0.256 108 G C 0.327 174.909 174.900 -0.531 0.000 0.977 108 G CA 0.293 44.545 45.100 -1.413 0.000 0.652 108 G HN 1.747 nan 8.290 nan 0.000 0.531 109 A N 0.193 122.810 122.820 -0.339 0.000 2.546 109 A HA 0.472 4.797 4.320 0.010 0.000 0.243 109 A C 0.516 178.017 177.584 -0.138 0.000 1.063 109 A CA 0.760 52.684 52.037 -0.189 0.000 0.757 109 A CB -0.022 18.884 19.000 -0.155 0.000 0.991 109 A HN 1.464 nan 8.150 nan 0.000 0.503 110 H N 2.140 121.117 119.070 -0.156 0.000 2.929 110 H HA 0.296 4.858 4.556 0.009 0.000 0.317 110 H C 0.415 175.675 175.328 -0.114 0.000 1.031 110 H CA 0.341 56.308 56.048 -0.135 0.000 1.466 110 H CB 0.257 29.953 29.762 -0.110 0.000 1.482 110 H HN 0.518 nan 8.280 nan 0.000 0.561 111 L N 3.739 124.563 121.223 -0.666 0.000 2.433 111 L HA 0.432 4.778 4.340 0.010 0.000 0.200 111 L C 1.420 177.895 176.870 -0.659 0.000 1.059 111 L CA 0.580 55.135 54.840 -0.475 0.000 0.835 111 L CB 0.109 42.047 42.059 -0.202 0.000 1.076 111 L HN 0.844 nan 8.230 nan 0.000 0.481 112 G N -2.067 106.224 108.800 -0.849 0.000 2.498 112 G HA2 0.249 4.214 3.960 0.010 0.000 0.181 112 G HA3 0.249 4.214 3.960 0.010 0.000 0.181 112 G C -1.763 172.736 174.900 -0.668 0.000 1.169 112 G CA -0.624 44.118 45.100 -0.596 0.000 0.992 112 G HN 0.102 nan 8.290 nan 0.000 0.490 113 H N -2.053 116.867 119.070 -0.251 0.000 2.928 113 H HA 0.706 5.267 4.556 0.009 0.000 0.371 113 H C -0.993 174.040 175.328 -0.491 0.000 1.186 113 H CA -0.484 55.325 56.048 -0.399 0.000 1.134 113 H CB 2.570 31.987 29.762 -0.575 0.000 1.824 113 H HN 0.495 nan 8.280 nan 0.000 0.554 114 V N 3.361 122.964 119.914 -0.519 0.000 2.555 114 V HA 0.561 4.687 4.120 0.010 0.000 0.302 114 V C -1.436 174.239 176.094 -0.699 0.000 1.038 114 V CA -0.349 61.615 62.300 -0.560 0.000 0.887 114 V CB 0.438 31.858 31.823 -0.672 0.000 0.991 114 V HN 0.584 nan 8.190 nan 0.000 0.434 115 F N 3.245 123.109 119.950 -0.143 0.000 2.598 115 F HA 0.568 5.100 4.527 0.009 0.000 0.327 115 F C 0.921 176.676 175.800 -0.074 0.000 1.057 115 F CA -0.715 57.235 58.000 -0.084 0.000 0.957 115 F CB 2.081 41.050 39.000 -0.052 0.000 1.278 115 F HN 0.449 nan 8.300 nan 0.000 0.484 116 E N 0.062 120.359 120.200 0.161 0.000 2.437 116 E HA 0.034 4.390 4.350 0.010 0.000 0.195 116 E C -0.442 176.207 176.600 0.081 0.000 1.029 116 E CA 0.055 56.502 56.400 0.078 0.000 0.948 116 E CB -0.056 29.673 29.700 0.048 0.000 1.082 116 E HN 0.494 nan 8.360 nan 0.000 0.456 117 D N -0.542 119.924 120.400 0.111 0.000 2.643 117 D HA 0.091 4.737 4.640 0.010 0.000 0.244 117 D C 0.708 177.064 176.300 0.094 0.000 1.257 117 D CA -0.432 53.613 54.000 0.076 0.000 0.831 117 D CB 0.045 40.872 40.800 0.045 0.000 1.043 117 D HN 0.049 nan 8.370 nan 0.000 0.488 118 G N 0.760 109.620 108.800 0.099 0.000 2.535 118 G HA2 0.432 4.397 3.960 0.010 0.000 0.282 118 G HA3 0.432 4.397 3.960 0.010 0.000 0.282 118 G C -2.406 172.465 174.900 -0.048 0.000 1.350 118 G CA -1.363 43.787 45.100 0.084 0.000 1.039 118 G HN 0.042 nan 8.290 nan 0.000 0.509 119 P HA 0.159 nan 4.420 nan 0.000 0.270 119 P C 0.627 177.827 177.300 -0.167 0.000 1.242 119 P CA -0.317 62.635 63.100 -0.247 0.000 0.768 119 P CB 1.032 32.456 31.700 -0.459 0.000 0.820 120 R N 2.961 123.397 120.500 -0.106 0.000 2.127 120 R HA -0.116 4.229 4.340 0.010 0.000 0.238 120 R C 1.153 177.394 176.300 -0.098 0.000 1.134 120 R CA 1.514 57.568 56.100 -0.076 0.000 0.975 120 R CB -0.760 29.511 30.300 -0.048 0.000 0.865 120 R HN 0.612 nan 8.270 nan 0.000 0.447 121 D N 0.200 120.519 120.400 -0.135 0.000 2.363 121 D HA -0.056 4.590 4.640 0.010 0.000 0.226 121 D C 0.754 176.929 176.300 -0.208 0.000 1.020 121 D CA 0.586 54.499 54.000 -0.144 0.000 0.892 121 D CB 0.272 40.990 40.800 -0.136 0.000 0.900 121 D HN 0.050 nan 8.370 nan 0.000 0.531 122 K N -0.003 120.236 120.400 -0.269 0.000 4.224 122 K HA 0.148 4.474 4.320 0.010 0.000 0.287 122 K C 1.741 178.268 176.600 -0.121 0.000 1.001 122 K CA 0.559 56.651 56.287 -0.326 0.000 1.773 122 K CB -0.996 31.006 32.500 -0.830 0.000 3.230 122 K HN 0.097 nan 8.250 nan 0.000 0.889 123 T N -1.564 112.973 114.554 -0.028 0.000 3.081 123 T HA 0.158 4.514 4.350 0.010 0.000 0.255 123 T C 1.300 176.031 174.700 0.052 0.000 1.113 123 T CA 0.860 63.008 62.100 0.081 0.000 1.082 123 T CB -0.158 68.848 68.868 0.230 0.000 0.939 123 T HN 0.702 nan 8.240 nan 0.000 0.506 124 G N 1.306 110.109 108.800 0.004 0.000 2.166 124 G HA2 -0.228 3.737 3.960 0.010 0.000 0.260 124 G HA3 -0.228 3.737 3.960 0.010 0.000 0.260 124 G C -0.094 174.835 174.900 0.049 0.000 0.986 124 G CA 0.572 45.678 45.100 0.009 0.000 0.683 124 G HN 0.648 nan 8.290 nan 0.000 0.527 125 L N -0.861 120.423 121.223 0.102 0.000 2.334 125 L HA 0.659 5.005 4.340 0.010 0.000 0.273 125 L C 0.719 177.708 176.870 0.198 0.000 1.013 125 L CA -1.090 53.805 54.840 0.091 0.000 0.816 125 L CB 1.980 44.059 42.059 0.034 0.000 1.278 125 L HN 0.147 nan 8.230 nan 0.000 0.431 126 R N 2.068 122.670 120.500 0.170 0.000 2.312 126 R HA 0.298 4.643 4.340 0.010 0.000 0.310 126 R C -1.457 174.952 176.300 0.182 0.000 1.064 126 R CA -0.557 55.733 56.100 0.316 0.000 0.983 126 R CB 0.389 30.889 30.300 0.334 0.000 1.139 126 R HN 0.435 nan 8.270 nan 0.000 0.536 127 Y N 3.293 123.733 120.300 0.233 0.000 2.637 127 Y HA 0.055 4.611 4.550 0.009 0.000 0.350 127 Y C 0.501 176.424 175.900 0.038 0.000 1.069 127 Y CA -0.101 58.075 58.100 0.127 0.000 1.397 127 Y CB 0.640 39.204 38.460 0.172 0.000 1.163 127 Y HN 0.464 nan 8.280 nan 0.000 0.527 128 C N 7.350 126.722 119.300 0.121 0.000 2.200 128 C HA 0.551 5.017 4.460 0.010 0.000 0.328 128 C C -0.499 174.428 174.990 -0.104 0.000 1.148 128 C CA -0.828 58.209 59.018 0.030 0.000 1.624 128 C CB -2.083 25.741 27.740 0.141 0.000 2.167 128 C HN 0.564 nan 8.230 nan 0.000 0.484 129 I N 6.118 126.630 120.570 -0.096 0.000 2.433 129 I HA 0.334 4.510 4.170 0.010 0.000 0.292 129 I C 0.136 176.233 176.117 -0.033 0.000 1.001 129 I CA -0.412 60.818 61.300 -0.116 0.000 1.119 129 I CB 1.217 39.125 38.000 -0.153 0.000 1.289 129 I HN 0.604 nan 8.210 nan 0.000 0.438 130 N N 3.737 122.411 118.700 -0.042 0.000 2.454 130 N HA 0.031 4.777 4.740 0.010 0.000 0.260 130 N C 1.048 176.651 175.510 0.155 0.000 1.218 130 N CA 0.087 53.206 53.050 0.115 0.000 0.904 130 N CB 1.127 39.667 38.487 0.089 0.000 1.065 130 N HN 0.501 nan 8.380 nan 0.000 0.462 131 S N 2.118 117.945 115.700 0.212 0.000 2.387 131 S HA -0.206 4.270 4.470 0.010 0.000 0.230 131 S C 1.838 176.589 174.600 0.252 0.000 1.035 131 S CA 1.426 59.794 58.200 0.280 0.000 1.014 131 S CB -0.077 63.200 63.200 0.128 0.000 0.836 131 S HN 0.779 nan 8.310 nan 0.000 0.466 132 A N 0.681 123.592 122.820 0.152 0.000 2.216 132 A HA 0.368 4.694 4.320 0.010 0.000 0.214 132 A C 1.981 179.638 177.584 0.121 0.000 1.160 132 A CA 1.119 53.231 52.037 0.125 0.000 0.725 132 A CB -0.524 18.535 19.000 0.099 0.000 0.784 132 A HN 0.494 nan 8.150 nan 0.000 0.472 133 A N -0.969 121.919 122.820 0.113 0.000 2.275 133 A HA 0.546 4.872 4.320 0.010 0.000 0.212 133 A C 0.586 178.235 177.584 0.109 0.000 1.201 133 A CA 0.077 52.154 52.037 0.067 0.000 0.843 133 A CB -0.102 18.892 19.000 -0.009 0.000 0.873 133 A HN 0.399 nan 8.150 nan 0.000 0.492 134 L N -0.828 120.521 121.223 0.211 0.000 2.341 134 L HA 0.494 4.840 4.340 0.010 0.000 0.267 134 L C -0.687 176.408 176.870 0.376 0.000 1.009 134 L CA -0.958 54.045 54.840 0.272 0.000 0.819 134 L CB 2.052 44.293 42.059 0.304 0.000 1.323 134 L HN 0.175 nan 8.230 nan 0.000 0.425 135 N N 0.620 119.496 118.700 0.293 0.000 2.346 135 N HA 0.400 5.146 4.740 0.010 0.000 0.289 135 N C -1.402 174.215 175.510 0.178 0.000 1.027 135 N CA -0.439 52.792 53.050 0.301 0.000 0.864 135 N CB 1.411 40.014 38.487 0.194 0.000 1.370 135 N HN 0.371 nan 8.380 nan 0.000 0.481 136 F N 2.371 122.259 119.950 -0.103 0.000 2.420 136 F HA 0.317 4.850 4.527 0.010 0.000 0.352 136 F C 0.350 176.065 175.800 -0.143 0.000 1.108 136 F CA -0.509 57.255 58.000 -0.394 0.000 1.162 136 F CB 0.747 39.389 39.000 -0.595 0.000 1.118 136 F HN 0.455 nan 8.300 nan 0.000 0.510 137 E N 5.471 125.210 120.200 -0.769 0.000 2.055 137 E HA 0.494 4.850 4.350 0.010 0.000 0.274 137 E C -0.938 174.988 176.600 -1.123 0.000 0.949 137 E CA -0.869 55.140 56.400 -0.652 0.000 0.775 137 E CB 0.914 30.478 29.700 -0.226 0.000 1.097 137 E HN 0.812 nan 8.360 nan 0.000 0.404 138 A N 5.293 127.627 122.820 -0.811 0.000 2.492 138 A HA 0.199 4.525 4.320 0.010 0.000 0.254 138 A C -0.142 177.291 177.584 -0.252 0.000 1.091 138 A CA -0.020 51.748 52.037 -0.450 0.000 0.768 138 A CB 0.329 19.321 19.000 -0.014 0.000 1.028 138 A HN 0.503 nan 8.150 nan 0.000 0.498 139 K N 0.000 120.300 120.400 -0.167 0.000 2.780 139 K HA 0.000 4.326 4.320 0.010 0.000 0.191 139 K CA 0.000 56.232 56.287 -0.092 0.000 0.838 139 K CB 0.000 32.443 32.500 -0.096 0.000 1.064 139 K HN 0.000 nan 8.250 nan 0.000 0.543