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 1h31_1_D DATA FIRST_RESID 1 DATA SEQUENCE AEVAPGDVAI DGQGHVARPL TDAPGDPVEG RRLMTDRSVG NCIACHEVTE DATA SEQUENCE MADAQFPGTV GPSLDGVAAR YPEAMIRGIL VNSKNVFPET VMPAYYRVEG DATA SEQUENCE FNRPGIAFTS KPIEGEIRPL MTAGQIEDVV AYLMTLTQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.600 177.584 0.026 0.000 1.274 1 A CA 0.000 52.050 52.037 0.021 0.000 0.836 1 A CB 0.000 19.011 19.000 0.018 0.000 0.831 2 E N 0.841 121.064 120.200 0.039 0.000 2.227 2 E HA 0.566 4.914 4.350 -0.003 0.000 0.268 2 E C -0.516 176.126 176.600 0.070 0.000 0.990 2 E CA -1.077 55.355 56.400 0.053 0.000 0.856 2 E CB 2.318 32.065 29.700 0.078 0.000 1.159 2 E HN 0.344 nan 8.360 nan 0.000 0.401 3 V N 2.247 122.212 119.914 0.085 0.000 2.385 3 V HA 0.268 4.386 4.120 -0.003 0.000 0.269 3 V C 0.337 176.566 176.094 0.224 0.000 1.043 3 V CA -0.457 61.913 62.300 0.117 0.000 0.906 3 V CB 0.631 32.512 31.823 0.098 0.000 0.995 3 V HN 0.777 nan 8.190 nan 0.000 0.467 4 A N 7.356 130.273 122.820 0.163 0.000 2.448 4 A HA 0.389 4.707 4.320 -0.003 0.000 0.239 4 A C -1.031 176.603 177.584 0.084 0.000 1.080 4 A CA -0.800 51.316 52.037 0.131 0.000 0.779 4 A CB -0.179 18.846 19.000 0.041 0.000 1.026 4 A HN 0.696 nan 8.150 nan 0.000 0.499 5 P HA -0.192 nan 4.420 nan 0.000 0.217 5 P C 1.463 178.703 177.300 -0.100 0.000 1.158 5 P CA 2.279 65.128 63.100 -0.418 0.000 0.887 5 P CB 0.076 31.419 31.700 -0.594 0.000 0.792 6 G N -1.606 107.151 108.800 -0.072 0.000 2.744 6 G HA2 -0.124 3.834 3.960 -0.003 0.000 0.211 6 G HA3 -0.124 3.834 3.960 -0.003 0.000 0.211 6 G C 0.824 175.727 174.900 0.003 0.000 1.143 6 G CA 0.316 45.397 45.100 -0.033 0.000 0.788 6 G HN 0.197 nan 8.290 nan 0.000 0.534 7 D N -0.096 120.323 120.400 0.031 0.000 2.389 7 D HA 0.088 4.726 4.640 -0.003 0.000 0.206 7 D C 1.114 177.450 176.300 0.060 0.000 1.055 7 D CA -0.110 53.916 54.000 0.043 0.000 0.856 7 D CB 0.699 41.527 40.800 0.047 0.000 0.957 7 D HN 0.025 nan 8.370 nan 0.000 0.509 8 V N 1.793 121.763 119.914 0.093 0.000 2.617 8 V HA 0.144 4.263 4.120 -0.003 0.000 0.304 8 V C 0.728 176.858 176.094 0.060 0.000 1.040 8 V CA -0.414 61.946 62.300 0.100 0.000 1.149 8 V CB 0.567 32.485 31.823 0.157 0.000 0.914 8 V HN 0.135 nan 8.190 nan 0.000 0.487 9 A N 7.624 130.472 122.820 0.046 0.000 2.302 9 A HA 0.686 5.004 4.320 -0.003 0.000 0.295 9 A C -0.315 177.287 177.584 0.031 0.000 1.235 9 A CA -0.303 51.752 52.037 0.030 0.000 0.876 9 A CB -0.142 18.871 19.000 0.023 0.000 1.133 9 A HN 0.764 nan 8.150 nan 0.000 0.533 10 I N 3.377 123.961 120.570 0.022 0.000 2.410 10 I HA 0.235 4.403 4.170 -0.003 0.000 0.286 10 I C -0.375 175.741 176.117 -0.000 0.000 1.009 10 I CA -0.862 60.450 61.300 0.021 0.000 1.111 10 I CB 1.879 39.892 38.000 0.021 0.000 1.262 10 I HN 0.844 nan 8.210 nan 0.000 0.443 11 D N 4.622 125.017 120.400 -0.008 0.000 2.398 11 D HA 0.098 4.736 4.640 -0.003 0.000 0.264 11 D C 1.363 177.618 176.300 -0.075 0.000 1.263 11 D CA -0.422 53.551 54.000 -0.045 0.000 1.037 11 D CB 0.564 41.325 40.800 -0.064 0.000 1.101 11 D HN 0.554 nan 8.370 nan 0.000 0.551 12 G N -1.761 106.980 108.800 -0.098 0.000 2.848 12 G HA2 -0.087 3.871 3.960 -0.003 0.000 0.208 12 G HA3 -0.087 3.871 3.960 -0.003 0.000 0.208 12 G C 0.689 175.505 174.900 -0.139 0.000 1.152 12 G CA 0.053 45.095 45.100 -0.097 0.000 0.789 12 G HN 0.249 nan 8.290 nan 0.000 0.531 13 Q N -0.508 119.154 119.800 -0.229 0.000 2.194 13 Q HA 0.233 4.571 4.340 -0.003 0.000 0.214 13 Q C 1.506 177.402 176.000 -0.174 0.000 0.838 13 Q CA 0.319 55.940 55.803 -0.304 0.000 0.972 13 Q CB 0.828 29.184 28.738 -0.637 0.000 1.131 13 Q HN 0.454 nan 8.270 nan 0.000 0.498 14 G N 0.863 109.613 108.800 -0.083 0.000 2.141 14 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.242 14 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.242 14 G C -0.083 174.894 174.900 0.128 0.000 0.982 14 G CA 0.016 45.121 45.100 0.009 0.000 0.662 14 G HN 0.521 nan 8.290 nan 0.000 0.527 15 H N -0.812 118.209 119.070 -0.082 0.000 2.511 15 H HA 0.483 5.038 4.556 -0.001 0.000 0.346 15 H C -0.353 174.952 175.328 -0.038 0.000 1.128 15 H CA -0.456 55.552 56.048 -0.068 0.000 1.342 15 H CB 1.922 31.644 29.762 -0.066 0.000 1.470 15 H HN 0.077 nan 8.280 nan 0.000 0.546 16 V N 2.473 122.438 119.914 0.084 0.000 2.305 16 V HA 0.147 4.265 4.120 -0.003 0.000 0.275 16 V C 0.759 176.868 176.094 0.026 0.000 1.020 16 V CA -0.282 62.044 62.300 0.044 0.000 0.811 16 V CB 0.703 32.541 31.823 0.024 0.000 1.031 16 V HN 0.974 nan 8.190 nan 0.000 0.439 17 A N 4.291 127.131 122.820 0.034 0.000 2.014 17 A HA 0.044 4.362 4.320 -0.003 0.000 0.218 17 A C 1.388 178.977 177.584 0.008 0.000 1.163 17 A CA 0.674 52.724 52.037 0.021 0.000 0.652 17 A CB 0.007 19.024 19.000 0.028 0.000 0.808 17 A HN 0.664 nan 8.150 nan 0.000 0.449 18 R N 0.647 121.153 120.500 0.009 0.000 2.297 18 R HA 0.363 4.701 4.340 -0.003 0.000 0.308 18 R C -2.919 173.377 176.300 -0.007 0.000 1.029 18 R CA -1.973 54.130 56.100 0.004 0.000 0.929 18 R CB 0.553 30.859 30.300 0.010 0.000 1.046 18 R HN 0.032 nan 8.270 nan 0.000 0.461 19 P HA -0.008 nan 4.420 nan 0.000 0.269 19 P C 0.224 177.502 177.300 -0.036 0.000 1.209 19 P CA 0.033 63.116 63.100 -0.029 0.000 0.776 19 P CB 0.617 32.303 31.700 -0.022 0.000 0.876 20 L N 0.026 121.204 121.223 -0.075 0.000 2.465 20 L HA -0.004 4.334 4.340 -0.003 0.000 0.224 20 L C 1.239 178.079 176.870 -0.051 0.000 1.145 20 L CA 1.187 55.969 54.840 -0.097 0.000 0.834 20 L CB -0.335 41.557 42.059 -0.278 0.000 0.944 20 L HN 0.456 nan 8.230 nan 0.000 0.451 21 T N -2.362 112.168 114.554 -0.040 0.000 2.841 21 T HA 0.200 4.548 4.350 -0.003 0.000 0.296 21 T C -0.055 174.639 174.700 -0.010 0.000 1.166 21 T CA -0.657 61.433 62.100 -0.017 0.000 1.007 21 T CB 1.835 70.690 68.868 -0.022 0.000 1.253 21 T HN -0.102 nan 8.240 nan 0.000 0.511 22 D N 1.129 121.528 120.400 -0.002 0.000 2.271 22 D HA 0.200 4.839 4.640 -0.003 0.000 0.206 22 D C 0.996 177.295 176.300 -0.002 0.000 0.967 22 D CA 0.378 54.377 54.000 -0.001 0.000 0.867 22 D CB -0.266 40.536 40.800 0.003 0.000 0.960 22 D HN 0.705 nan 8.370 nan 0.000 0.509 23 A N 2.725 125.544 122.820 -0.002 0.000 2.553 23 A HA 0.171 4.489 4.320 -0.003 0.000 0.258 23 A C -2.136 175.444 177.584 -0.006 0.000 1.069 23 A CA -0.536 51.499 52.037 -0.003 0.000 0.767 23 A CB -0.368 18.631 19.000 -0.002 0.000 0.997 23 A HN -0.048 nan 8.150 nan 0.000 0.512 24 P HA 0.231 nan 4.420 nan 0.000 0.269 24 P C 0.686 177.983 177.300 -0.004 0.000 1.209 24 P CA 0.379 63.476 63.100 -0.005 0.000 0.776 24 P CB 0.784 32.483 31.700 -0.002 0.000 0.876 25 G N 1.361 110.158 108.800 -0.005 0.000 2.442 25 G HA2 0.177 4.136 3.960 -0.003 0.000 0.249 25 G HA3 0.177 4.136 3.960 -0.003 0.000 0.249 25 G C -0.590 174.314 174.900 0.008 0.000 1.263 25 G CA -0.057 45.042 45.100 -0.001 0.000 0.846 25 G HN 0.399 nan 8.290 nan 0.000 0.555 26 D N 2.468 122.873 120.400 0.008 0.000 2.428 26 D HA 0.302 4.940 4.640 -0.003 0.000 0.221 26 D C -1.331 174.983 176.300 0.024 0.000 1.123 26 D CA -2.344 51.663 54.000 0.011 0.000 0.869 26 D CB 1.761 42.560 40.800 -0.001 0.000 1.032 26 D HN -0.010 nan 8.370 nan 0.000 0.506 27 P HA -0.221 nan 4.420 nan 0.000 0.215 27 P C 1.586 178.914 177.300 0.046 0.000 1.163 27 P CA 0.850 64.021 63.100 0.118 0.000 0.894 27 P CB 0.309 32.083 31.700 0.123 0.000 0.791 28 V N -0.044 119.872 119.914 0.004 0.000 2.255 28 V HA -0.268 3.850 4.120 -0.003 0.000 0.247 28 V C 2.540 178.573 176.094 -0.102 0.000 1.051 28 V CA 2.368 64.636 62.300 -0.054 0.000 1.018 28 V CB -1.323 30.482 31.823 -0.031 0.000 0.641 28 V HN 0.143 nan 8.190 nan 0.000 0.445 29 E N 0.915 121.077 120.200 -0.064 0.000 2.110 29 E HA -0.117 4.231 4.350 -0.003 0.000 0.193 29 E C 2.175 178.716 176.600 -0.098 0.000 0.988 29 E CA 1.560 57.919 56.400 -0.069 0.000 0.804 29 E CB -0.848 28.830 29.700 -0.037 0.000 0.745 29 E HN 0.482 nan 8.360 nan 0.000 0.458 30 G N 0.876 109.627 108.800 -0.083 0.000 2.459 30 G HA2 -0.378 3.580 3.960 -0.003 0.000 0.217 30 G HA3 -0.378 3.580 3.960 -0.003 0.000 0.217 30 G C 1.689 176.424 174.900 -0.275 0.000 1.183 30 G CA 0.944 45.999 45.100 -0.074 0.000 0.776 30 G HN 0.307 nan 8.290 nan 0.000 0.552 31 R N 0.379 120.499 120.500 -0.632 0.000 2.136 31 R HA -0.174 4.165 4.340 -0.003 0.000 0.242 31 R C 2.826 178.870 176.300 -0.425 0.000 1.131 31 R CA 1.961 57.468 56.100 -0.988 0.000 0.937 31 R CB -0.315 29.506 30.300 -0.798 0.000 0.863 31 R HN 0.340 nan 8.270 nan 0.000 0.435 32 R N 0.106 120.450 120.500 -0.259 0.000 2.083 32 R HA -0.153 4.185 4.340 -0.003 0.000 0.237 32 R C 2.479 178.714 176.300 -0.109 0.000 1.137 32 R CA 1.773 57.785 56.100 -0.148 0.000 0.951 32 R CB -0.502 29.739 30.300 -0.099 0.000 0.851 32 R HN 0.304 nan 8.270 nan 0.000 0.434 33 L N 0.230 121.391 121.223 -0.103 0.000 2.131 33 L HA -0.131 4.207 4.340 -0.003 0.000 0.210 33 L C 2.457 179.295 176.870 -0.053 0.000 1.092 33 L CA 1.087 55.890 54.840 -0.062 0.000 0.759 33 L CB -0.258 41.769 42.059 -0.054 0.000 0.903 33 L HN 0.234 nan 8.230 nan 0.000 0.435 34 M N -0.775 118.784 119.600 -0.067 0.000 2.460 34 M HA -0.118 4.360 4.480 -0.003 0.000 0.263 34 M C 1.930 178.229 176.300 -0.002 0.000 1.071 34 M CA 1.732 57.015 55.300 -0.029 0.000 1.096 34 M CB -0.379 32.222 32.600 0.002 0.000 1.408 34 M HN 0.393 nan 8.290 nan 0.000 0.463 35 T N -3.986 110.557 114.554 -0.017 0.000 3.044 35 T HA 0.046 4.394 4.350 -0.003 0.000 0.250 35 T C 0.546 175.253 174.700 0.013 0.000 1.081 35 T CA -0.204 61.898 62.100 0.004 0.000 1.040 35 T CB -0.042 68.819 68.868 -0.012 0.000 0.962 35 T HN 0.130 nan 8.240 nan 0.000 0.506 36 D N 1.887 122.292 120.400 0.009 0.000 2.365 36 D HA 0.151 4.789 4.640 -0.003 0.000 0.237 36 D C 1.104 177.432 176.300 0.048 0.000 1.190 36 D CA -0.376 53.637 54.000 0.022 0.000 0.867 36 D CB 0.902 41.712 40.800 0.016 0.000 1.050 36 D HN 0.144 nan 8.370 nan 0.000 0.491 37 R N 2.487 123.016 120.500 0.049 0.000 2.241 37 R HA -0.086 4.252 4.340 -0.003 0.000 0.224 37 R C 1.174 177.564 176.300 0.150 0.000 1.101 37 R CA 0.716 56.860 56.100 0.073 0.000 0.995 37 R CB 0.244 30.546 30.300 0.003 0.000 0.870 37 R HN 0.250 nan 8.270 nan 0.000 0.463 38 S N -0.670 115.111 115.700 0.134 0.000 2.489 38 S HA -0.000 4.468 4.470 -0.003 0.000 0.228 38 S C 1.288 175.982 174.600 0.156 0.000 0.995 38 S CA 0.654 58.966 58.200 0.187 0.000 0.934 38 S CB 0.423 63.699 63.200 0.126 0.000 0.771 38 S HN 0.134 nan 8.310 nan 0.000 0.522 39 V N -0.467 119.518 119.914 0.120 0.000 3.949 39 V HA 0.327 4.445 4.120 -0.003 0.000 0.195 39 V C 2.309 178.462 176.094 0.098 0.000 1.114 39 V CA 0.716 63.074 62.300 0.096 0.000 1.384 39 V CB -1.109 30.742 31.823 0.047 0.000 1.685 39 V HN 0.339 nan 8.190 nan 0.000 0.492 40 G N -0.859 107.946 108.800 0.008 0.000 2.426 40 G HA2 -0.125 3.834 3.960 -0.003 0.000 0.214 40 G HA3 -0.125 3.834 3.960 -0.003 0.000 0.214 40 G C 0.704 175.619 174.900 0.025 0.000 1.156 40 G CA 0.677 45.706 45.100 -0.119 0.000 0.802 40 G HN 0.632 nan 8.290 nan 0.000 0.534 41 N N -0.630 118.116 118.700 0.076 0.000 2.716 41 N HA -0.241 4.497 4.740 -0.003 0.000 0.250 41 N C 1.273 176.855 175.510 0.120 0.000 1.033 41 N CA 0.128 53.244 53.050 0.109 0.000 0.727 41 N CB -1.011 37.573 38.487 0.161 0.000 0.950 41 N HN 0.362 nan 8.380 nan 0.000 0.541 42 C N -0.288 119.068 119.300 0.093 0.000 2.446 42 C HA -0.078 4.380 4.460 -0.003 0.000 0.277 42 C C 2.562 177.665 174.990 0.187 0.000 1.275 42 C CA 0.357 59.473 59.018 0.162 0.000 1.727 42 C CB -1.052 26.760 27.740 0.120 0.000 2.010 42 C HN 0.737 nan 8.230 nan 0.000 0.486 43 I N 1.676 122.324 120.570 0.131 0.000 3.444 43 I HA 0.149 4.317 4.170 -0.003 0.000 0.287 43 I C 1.979 178.155 176.117 0.097 0.000 1.302 43 I CA 1.018 62.395 61.300 0.128 0.000 1.368 43 I CB -1.863 36.197 38.000 0.099 0.000 1.048 43 I HN 0.159 nan 8.210 nan 0.000 0.487 44 A N 0.422 123.292 122.820 0.084 0.000 2.015 44 A HA -0.095 4.223 4.320 -0.003 0.000 0.219 44 A C 2.177 179.773 177.584 0.020 0.000 1.163 44 A CA 1.634 53.705 52.037 0.056 0.000 0.646 44 A CB -0.769 18.265 19.000 0.057 0.000 0.806 44 A HN 0.617 nan 8.150 nan 0.000 0.448 45 C N -1.689 117.603 119.300 -0.014 0.000 3.188 45 C HA 0.342 4.800 4.460 -0.003 0.000 0.315 45 C C 0.367 175.185 174.990 -0.286 0.000 1.285 45 C CA -0.551 58.365 59.018 -0.170 0.000 1.729 45 C CB -0.650 26.930 27.740 -0.266 0.000 2.257 45 C HN 0.529 nan 8.230 nan 0.000 0.645 46 H N 1.348 120.452 119.070 0.057 0.000 2.589 46 H HA 0.364 4.918 4.556 -0.003 0.000 0.351 46 H C -0.695 174.660 175.328 0.046 0.000 1.074 46 H CA -0.064 56.014 56.048 0.049 0.000 1.203 46 H CB 1.033 30.828 29.762 0.056 0.000 1.558 46 H HN 0.435 nan 8.280 nan 0.000 0.522 47 E N 1.798 122.099 120.200 0.169 0.000 2.301 47 E HA 0.352 4.701 4.350 -0.003 0.000 0.275 47 E C -0.530 176.129 176.600 0.098 0.000 1.030 47 E CA -0.667 55.798 56.400 0.107 0.000 0.852 47 E CB 1.778 31.520 29.700 0.069 0.000 1.060 47 E HN 0.139 nan 8.360 nan 0.000 0.401 48 V N 3.142 123.103 119.914 0.077 0.000 2.357 48 V HA 0.020 4.138 4.120 -0.003 0.000 0.281 48 V C 1.217 177.339 176.094 0.046 0.000 1.015 48 V CA -0.360 61.977 62.300 0.062 0.000 0.827 48 V CB 1.006 32.893 31.823 0.107 0.000 1.018 48 V HN 0.974 nan 8.190 nan 0.000 0.432 49 T N 0.128 114.696 114.554 0.024 0.000 2.708 49 T HA -0.204 4.144 4.350 -0.003 0.000 0.266 49 T C 1.610 176.322 174.700 0.020 0.000 1.037 49 T CA 1.661 63.769 62.100 0.013 0.000 1.146 49 T CB -0.126 68.743 68.868 0.002 0.000 0.865 49 T HN 0.544 nan 8.240 nan 0.000 0.435 50 E N 1.602 121.818 120.200 0.025 0.000 2.253 50 E HA -0.176 4.173 4.350 -0.003 0.000 0.202 50 E C 0.977 177.617 176.600 0.067 0.000 1.014 50 E CA 1.002 57.428 56.400 0.043 0.000 0.823 50 E CB -0.462 29.268 29.700 0.049 0.000 0.736 50 E HN 0.663 nan 8.360 nan 0.000 0.478 51 M N 0.360 120.006 119.600 0.077 0.000 3.690 51 M HA 0.155 4.633 4.480 -0.003 0.000 0.209 51 M C 1.301 177.610 176.300 0.015 0.000 1.403 51 M CA -0.020 55.312 55.300 0.053 0.000 1.621 51 M CB 0.466 33.102 32.600 0.060 0.000 1.056 51 M HN -0.011 nan 8.290 nan 0.000 0.593 52 A N 0.440 123.263 122.820 0.005 0.000 1.986 52 A HA -0.166 4.152 4.320 -0.003 0.000 0.220 52 A C 1.437 179.001 177.584 -0.033 0.000 1.171 52 A CA 1.712 53.740 52.037 -0.015 0.000 0.640 52 A CB -0.270 18.721 19.000 -0.015 0.000 0.811 52 A HN 0.556 nan 8.150 nan 0.000 0.451 53 D N -0.186 120.197 120.400 -0.029 0.000 2.363 53 D HA 0.260 4.898 4.640 -0.003 0.000 0.226 53 D C 1.880 178.154 176.300 -0.043 0.000 1.020 53 D CA 0.754 54.730 54.000 -0.040 0.000 0.892 53 D CB -0.305 40.475 40.800 -0.032 0.000 0.900 53 D HN 0.439 nan 8.370 nan 0.000 0.531 54 A N 0.588 123.389 122.820 -0.032 0.000 1.912 54 A HA -0.261 4.057 4.320 -0.003 0.000 0.217 54 A C 0.897 178.458 177.584 -0.039 0.000 1.309 54 A CA 1.907 53.932 52.037 -0.019 0.000 0.726 54 A CB -0.578 18.422 19.000 -0.001 0.000 0.840 54 A HN 0.324 nan 8.150 nan 0.000 0.473 55 Q N -3.962 115.781 119.800 -0.095 0.000 2.001 55 Q HA -0.042 4.296 4.340 -0.003 0.000 0.269 55 Q C -1.068 174.890 176.000 -0.070 0.000 0.749 55 Q CA 0.344 56.017 55.803 -0.217 0.000 0.459 55 Q CB -1.260 27.397 28.738 -0.135 0.000 0.542 55 Q HN 1.162 nan 8.270 nan 0.000 0.320 56 F N 0.466 120.419 119.950 0.006 0.000 2.905 56 F HA -0.203 4.322 4.527 -0.003 0.000 0.291 56 F C -1.655 174.150 175.800 0.009 0.000 1.002 56 F CA 1.010 59.013 58.000 0.004 0.000 0.978 56 F CB -1.420 37.579 39.000 -0.001 0.000 1.036 56 F HN 0.370 nan 8.300 nan 0.000 0.820 57 P HA 0.345 nan 4.420 nan 0.000 0.272 57 P C 0.759 178.118 177.300 0.099 0.000 1.223 57 P CA 0.259 63.424 63.100 0.107 0.000 0.784 57 P CB 0.978 32.726 31.700 0.080 0.000 0.923 58 G N 0.036 108.876 108.800 0.067 0.000 2.616 58 G HA2 0.398 4.356 3.960 -0.003 0.000 0.268 58 G HA3 0.398 4.356 3.960 -0.003 0.000 0.268 58 G C 0.605 175.510 174.900 0.009 0.000 1.213 58 G CA -0.034 45.083 45.100 0.029 0.000 0.926 58 G HN 0.606 nan 8.290 nan 0.000 0.523 59 T N -2.974 111.574 114.554 -0.011 0.000 3.111 59 T HA 0.154 4.502 4.350 -0.003 0.000 0.284 59 T C 1.775 176.449 174.700 -0.044 0.000 0.983 59 T CA 0.408 62.499 62.100 -0.014 0.000 0.900 59 T CB 0.337 69.208 68.868 0.005 0.000 1.132 59 T HN 0.127 nan 8.240 nan 0.000 0.531 60 V N 1.934 121.805 119.914 -0.072 0.000 2.255 60 V HA 0.140 4.258 4.120 -0.003 0.000 0.247 60 V C 2.011 178.027 176.094 -0.129 0.000 1.051 60 V CA 1.937 64.184 62.300 -0.087 0.000 1.018 60 V CB -1.049 30.724 31.823 -0.084 0.000 0.641 60 V HN 0.757 nan 8.190 nan 0.000 0.445 61 G N 0.458 109.103 108.800 -0.259 0.000 2.504 61 G HA2 0.485 4.443 3.960 -0.003 0.000 0.288 61 G HA3 0.485 4.443 3.960 -0.003 0.000 0.288 61 G C -2.550 172.316 174.900 -0.057 0.000 1.182 61 G CA -0.879 44.055 45.100 -0.278 0.000 0.894 61 G HN 0.287 nan 8.290 nan 0.000 0.521 62 P HA 0.128 nan 4.420 nan 0.000 0.272 62 P C 0.292 177.720 177.300 0.212 0.000 1.230 62 P CA -0.210 62.958 63.100 0.113 0.000 0.788 62 P CB 1.145 32.890 31.700 0.076 0.000 0.949 63 S N 1.321 117.089 115.700 0.112 0.000 2.563 63 S HA -0.003 4.465 4.470 -0.003 0.000 0.294 63 S C 1.377 176.003 174.600 0.043 0.000 1.279 63 S CA -0.325 57.927 58.200 0.087 0.000 1.069 63 S CB -0.618 62.603 63.200 0.035 0.000 0.828 63 S HN 0.347 nan 8.310 nan 0.000 0.497 64 L N 2.737 123.963 121.223 0.006 0.000 2.558 64 L HA 0.110 4.448 4.340 -0.003 0.000 0.225 64 L C 0.349 177.160 176.870 -0.099 0.000 1.128 64 L CA -0.125 54.661 54.840 -0.089 0.000 0.868 64 L CB -0.412 41.552 42.059 -0.158 0.000 1.006 64 L HN 0.585 nan 8.230 nan 0.000 0.454 65 D N 1.741 122.102 120.400 -0.065 0.000 2.772 65 D HA 0.025 4.663 4.640 -0.003 0.000 0.227 65 D C 1.346 177.584 176.300 -0.103 0.000 1.114 65 D CA 1.488 55.444 54.000 -0.074 0.000 0.832 65 D CB 0.429 41.202 40.800 -0.045 0.000 1.154 65 D HN 0.375 nan 8.370 nan 0.000 0.514 66 G N 1.547 110.276 108.800 -0.119 0.000 2.148 66 G HA2 -0.347 3.611 3.960 -0.003 0.000 0.254 66 G HA3 -0.347 3.611 3.960 -0.003 0.000 0.254 66 G C 1.148 175.940 174.900 -0.181 0.000 0.981 66 G CA 0.304 45.327 45.100 -0.128 0.000 0.670 66 G HN 0.556 nan 8.290 nan 0.000 0.528 67 V N 0.269 120.059 119.914 -0.207 0.000 2.568 67 V HA 0.084 4.202 4.120 -0.003 0.000 0.253 67 V C 2.833 178.791 176.094 -0.227 0.000 1.072 67 V CA 2.940 65.069 62.300 -0.286 0.000 1.084 67 V CB -0.385 31.316 31.823 -0.203 0.000 0.676 67 V HN 1.216 nan 8.190 nan 0.000 0.469 68 A N -0.910 121.815 122.820 -0.158 0.000 2.119 68 A HA 0.294 4.612 4.320 -0.003 0.000 0.216 68 A C 2.191 179.722 177.584 -0.088 0.000 1.152 68 A CA 1.330 53.302 52.037 -0.108 0.000 0.708 68 A CB -0.425 18.509 19.000 -0.109 0.000 0.805 68 A HN 0.748 nan 8.150 nan 0.000 0.460 69 A N 0.263 123.018 122.820 -0.109 0.000 2.147 69 A HA 0.103 4.421 4.320 -0.003 0.000 0.211 69 A C 2.029 179.564 177.584 -0.082 0.000 1.160 69 A CA 0.859 52.847 52.037 -0.081 0.000 0.781 69 A CB -0.161 18.793 19.000 -0.078 0.000 0.842 69 A HN 0.650 nan 8.150 nan 0.000 0.475 70 R N -2.932 117.474 120.500 -0.158 0.000 2.250 70 R HA 0.255 4.593 4.340 -0.003 0.000 0.194 70 R C -0.699 175.631 176.300 0.051 0.000 0.927 70 R CA 0.030 56.042 56.100 -0.147 0.000 1.052 70 R CB 0.058 30.159 30.300 -0.332 0.000 1.055 70 R HN 0.273 nan 8.270 nan 0.000 0.537 71 Y N 2.347 122.636 120.300 -0.019 0.000 2.409 71 Y HA 0.544 5.092 4.550 -0.003 0.000 0.343 71 Y C -2.370 173.490 175.900 -0.067 0.000 0.973 71 Y CA -4.393 53.681 58.100 -0.043 0.000 1.064 71 Y CB 1.168 39.596 38.460 -0.055 0.000 1.207 71 Y HN -0.073 nan 8.280 nan 0.000 0.452 72 P HA 0.087 nan 4.420 nan 0.000 0.274 72 P C 0.558 177.838 177.300 -0.033 0.000 1.246 72 P CA -0.186 62.920 63.100 0.010 0.000 0.795 72 P CB 1.472 33.175 31.700 0.005 0.000 1.006 73 E N 1.330 121.511 120.200 -0.031 0.000 2.114 73 E HA -0.260 4.088 4.350 -0.003 0.000 0.199 73 E C 1.850 178.403 176.600 -0.078 0.000 1.008 73 E CA 1.901 58.275 56.400 -0.043 0.000 0.810 73 E CB -0.554 29.128 29.700 -0.030 0.000 0.739 73 E HN 0.501 nan 8.360 nan 0.000 0.456 74 A N 0.809 123.573 122.820 -0.093 0.000 1.972 74 A HA -0.165 4.153 4.320 -0.003 0.000 0.219 74 A C 2.180 179.599 177.584 -0.275 0.000 1.169 74 A CA 1.565 53.538 52.037 -0.107 0.000 0.635 74 A CB -0.543 18.448 19.000 -0.015 0.000 0.810 74 A HN 0.513 nan 8.150 nan 0.000 0.446 75 M N -0.798 118.477 119.600 -0.542 0.000 2.200 75 M HA 0.000 4.478 4.480 -0.003 0.000 0.265 75 M C 1.845 177.940 176.300 -0.342 0.000 1.066 75 M CA 1.530 56.328 55.300 -0.838 0.000 1.127 75 M CB -0.215 31.785 32.600 -1.000 0.000 1.379 75 M HN 0.386 nan 8.290 nan 0.000 0.420 76 I N -0.072 120.402 120.570 -0.160 0.000 2.252 76 I HA -0.296 3.872 4.170 -0.003 0.000 0.245 76 I C 2.654 178.748 176.117 -0.038 0.000 1.102 76 I CA 1.250 62.530 61.300 -0.033 0.000 1.385 76 I CB -0.455 37.551 38.000 0.010 0.000 1.064 76 I HN 0.374 nan 8.210 nan 0.000 0.414 77 R N 1.055 121.520 120.500 -0.059 0.000 2.096 77 R HA -0.137 4.202 4.340 -0.003 0.000 0.235 77 R C 2.270 178.558 176.300 -0.019 0.000 1.127 77 R CA 1.592 57.670 56.100 -0.038 0.000 0.968 77 R CB -0.498 29.776 30.300 -0.045 0.000 0.861 77 R HN 0.397 nan 8.270 nan 0.000 0.440 78 G N 1.122 109.893 108.800 -0.048 0.000 2.422 78 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.218 78 G HA3 -0.215 3.743 3.960 -0.003 0.000 0.218 78 G C 1.454 176.354 174.900 -0.001 0.000 1.146 78 G CA 0.768 45.857 45.100 -0.018 0.000 0.769 78 G HN 0.293 nan 8.290 nan 0.000 0.547 79 I N 0.106 120.661 120.570 -0.025 0.000 2.423 79 I HA -0.108 4.060 4.170 -0.003 0.000 0.254 79 I C 2.360 178.573 176.117 0.161 0.000 1.151 79 I CA 0.788 62.118 61.300 0.051 0.000 1.421 79 I CB -0.044 38.012 38.000 0.093 0.000 1.079 79 I HN 0.162 nan 8.210 nan 0.000 0.431 80 L N -1.096 120.210 121.223 0.137 0.000 2.463 80 L HA 0.012 4.350 4.340 -0.003 0.000 0.219 80 L C 2.281 179.299 176.870 0.246 0.000 1.088 80 L CA 0.049 55.014 54.840 0.207 0.000 0.849 80 L CB 0.035 42.150 42.059 0.094 0.000 1.012 80 L HN -0.020 nan 8.230 nan 0.000 0.468 81 V N -0.304 119.712 119.914 0.169 0.000 2.283 81 V HA -0.099 4.019 4.120 -0.003 0.000 0.243 81 V C 0.720 176.940 176.094 0.210 0.000 1.039 81 V CA 1.350 63.781 62.300 0.218 0.000 1.016 81 V CB -0.242 31.675 31.823 0.157 0.000 0.650 81 V HN 0.456 nan 8.190 nan 0.000 0.449 82 N N -1.010 117.776 118.700 0.142 0.000 2.793 82 N HA 0.059 4.797 4.740 -0.003 0.000 0.251 82 N C 0.896 176.461 175.510 0.092 0.000 1.308 82 N CA 0.631 53.745 53.050 0.106 0.000 0.781 82 N CB 1.386 39.910 38.487 0.062 0.000 1.439 82 N HN 0.207 nan 8.380 nan 0.000 0.562 83 S N 2.112 117.898 115.700 0.142 0.000 2.413 83 S HA -0.258 4.210 4.470 -0.003 0.000 0.237 83 S C 1.560 176.244 174.600 0.139 0.000 1.044 83 S CA 1.173 59.483 58.200 0.183 0.000 1.024 83 S CB -0.051 63.316 63.200 0.277 0.000 0.829 83 S HN 0.424 nan 8.310 nan 0.000 0.475 84 K N 1.830 122.290 120.400 0.100 0.000 2.148 84 K HA 0.154 4.473 4.320 -0.003 0.000 0.204 84 K C 1.945 178.565 176.600 0.034 0.000 1.050 84 K CA 0.972 57.307 56.287 0.081 0.000 0.942 84 K CB -0.397 32.131 32.500 0.048 0.000 0.724 84 K HN 0.367 nan 8.250 nan 0.000 0.446 85 N N -0.151 118.551 118.700 0.003 0.000 2.289 85 N HA -0.117 4.621 4.740 -0.003 0.000 0.184 85 N C 1.300 176.761 175.510 -0.081 0.000 1.016 85 N CA 1.076 54.109 53.050 -0.029 0.000 0.872 85 N CB 0.124 38.599 38.487 -0.020 0.000 0.973 85 N HN 0.014 nan 8.380 nan 0.000 0.433 86 V N -1.191 118.625 119.914 -0.164 0.000 3.048 86 V HA 0.163 4.281 4.120 -0.003 0.000 0.241 86 V C -0.313 175.499 176.094 -0.469 0.000 1.129 86 V CA 0.601 62.650 62.300 -0.418 0.000 1.128 86 V CB 0.137 31.520 31.823 -0.733 0.000 0.849 86 V HN -0.030 nan 8.190 nan 0.000 0.475 87 F N 1.096 121.059 119.950 0.022 0.000 2.686 87 F HA 0.530 5.055 4.527 -0.002 0.000 0.365 87 F C -2.751 173.065 175.800 0.026 0.000 1.196 87 F CA -3.385 54.630 58.000 0.026 0.000 1.198 87 F CB 0.325 39.352 39.000 0.045 0.000 1.454 87 F HN -0.025 nan 8.300 nan 0.000 0.539 88 P HA 0.013 nan 4.420 nan 0.000 0.264 88 P C 0.156 177.516 177.300 0.100 0.000 1.183 88 P CA 0.826 63.986 63.100 0.100 0.000 0.763 88 P CB 0.370 32.109 31.700 0.065 0.000 0.807 89 E N -2.070 118.174 120.200 0.073 0.000 3.628 89 E HA -0.217 4.131 4.350 -0.003 0.000 0.309 89 E C 0.195 176.833 176.600 0.063 0.000 0.839 89 E CA 0.807 57.241 56.400 0.057 0.000 1.123 89 E CB -1.796 27.931 29.700 0.045 0.000 1.568 89 E HN 0.483 nan 8.360 nan 0.000 0.440 90 T N -0.240 114.370 114.554 0.094 0.000 2.918 90 T HA 0.280 4.628 4.350 -0.003 0.000 0.302 90 T C 1.575 176.315 174.700 0.067 0.000 1.045 90 T CA 0.182 62.332 62.100 0.085 0.000 1.114 90 T CB 1.444 70.404 68.868 0.154 0.000 0.965 90 T HN 0.266 nan 8.240 nan 0.000 0.540 91 V N 3.419 123.360 119.914 0.044 0.000 3.129 91 V HA 0.258 4.376 4.120 -0.003 0.000 0.259 91 V C 1.376 177.505 176.094 0.059 0.000 1.116 91 V CA 0.403 62.727 62.300 0.040 0.000 1.127 91 V CB -1.144 30.690 31.823 0.019 0.000 0.742 91 V HN 0.900 nan 8.190 nan 0.000 0.474 92 M N 2.647 122.301 119.600 0.091 0.000 2.327 92 M HA 0.233 4.712 4.480 -0.003 0.000 0.353 92 M C -2.250 174.106 176.300 0.093 0.000 1.539 92 M CA -1.016 54.374 55.300 0.150 0.000 1.039 92 M CB 0.406 33.153 32.600 0.245 0.000 1.967 92 M HN 0.081 nan 8.290 nan 0.000 0.459 93 P HA 0.093 nan 4.420 nan 0.000 0.269 93 P C -1.533 175.564 177.300 -0.338 0.000 1.217 93 P CA -0.129 62.827 63.100 -0.241 0.000 0.783 93 P CB 0.531 31.940 31.700 -0.486 0.000 0.898 94 A N 1.944 124.634 122.820 -0.215 0.000 2.260 94 A HA 0.290 4.608 4.320 -0.003 0.000 0.308 94 A C -0.322 177.182 177.584 -0.133 0.000 1.254 94 A CA -0.134 51.858 52.037 -0.074 0.000 0.874 94 A CB -0.401 18.629 19.000 0.051 0.000 1.153 94 A HN 0.560 nan 8.150 nan 0.000 0.527 95 Y N 0.817 121.233 120.300 0.193 0.000 2.478 95 Y HA 0.089 4.637 4.550 -0.004 0.000 0.261 95 Y C 0.577 176.643 175.900 0.277 0.000 1.127 95 Y CA 0.886 59.103 58.100 0.196 0.000 1.288 95 Y CB 0.368 38.924 38.460 0.160 0.000 1.084 95 Y HN 0.778 nan 8.280 nan 0.000 0.530 96 Y N 0.644 121.061 120.300 0.194 0.000 2.666 96 Y HA 0.411 4.959 4.550 -0.004 0.000 0.264 96 Y C -0.234 175.735 175.900 0.115 0.000 1.054 96 Y CA -1.052 57.135 58.100 0.144 0.000 1.121 96 Y CB -0.059 38.472 38.460 0.118 0.000 1.190 96 Y HN -0.285 nan 8.280 nan 0.000 0.587 97 R N 0.656 121.223 120.500 0.112 0.000 2.604 97 R HA 0.543 4.881 4.340 -0.003 0.000 0.287 97 R C 0.333 176.723 176.300 0.151 0.000 0.970 97 R CA -0.176 55.951 56.100 0.046 0.000 0.946 97 R CB 1.882 32.187 30.300 0.008 0.000 1.127 97 R HN 0.144 nan 8.270 nan 0.000 0.473 98 V N -1.989 117.951 119.914 0.043 0.000 3.199 98 V HA 0.445 4.563 4.120 -0.003 0.000 0.331 98 V C -0.023 176.135 176.094 0.107 0.000 1.446 98 V CA -0.169 62.229 62.300 0.165 0.000 1.120 98 V CB 0.177 32.009 31.823 0.015 0.000 1.051 98 V HN 0.630 nan 8.190 nan 0.000 0.495 99 E N 0.179 120.289 120.200 -0.151 0.000 2.408 99 E HA 0.640 4.988 4.350 -0.003 0.000 0.275 99 E C 0.532 176.811 176.600 -0.535 0.000 0.935 99 E CA -0.696 55.577 56.400 -0.212 0.000 0.775 99 E CB 1.923 31.528 29.700 -0.159 0.000 1.277 99 E HN 0.455 nan 8.360 nan 0.000 0.455 100 G N 0.912 109.527 108.800 -0.308 0.000 2.136 100 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.242 100 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.242 100 G C -0.304 174.414 174.900 -0.303 0.000 0.989 100 G CA 0.014 44.936 45.100 -0.297 0.000 0.682 100 G HN 0.262 nan 8.290 nan 0.000 0.522 101 F N 0.071 120.001 119.950 -0.033 0.000 2.362 101 F HA 0.636 5.161 4.527 -0.002 0.000 0.311 101 F C 0.835 176.618 175.800 -0.028 0.000 1.161 101 F CA -1.191 56.788 58.000 -0.035 0.000 1.085 101 F CB 0.693 39.666 39.000 -0.044 0.000 1.311 101 F HN 0.007 nan 8.300 nan 0.000 0.524 102 N N 0.908 119.722 118.700 0.190 0.000 2.573 102 N HA 0.261 4.999 4.740 -0.003 0.000 0.262 102 N C -0.966 174.582 175.510 0.063 0.000 1.029 102 N CA -0.452 52.652 53.050 0.089 0.000 0.882 102 N CB 0.465 38.988 38.487 0.060 0.000 1.204 102 N HN 0.551 nan 8.380 nan 0.000 0.519 103 R N 0.647 121.174 120.500 0.045 0.000 3.332 103 R HA -0.100 4.238 4.340 -0.003 0.000 0.263 103 R C -2.028 174.263 176.300 -0.015 0.000 1.053 103 R CA 0.133 56.241 56.100 0.014 0.000 0.705 103 R CB -1.723 28.582 30.300 0.008 0.000 1.166 103 R HN 0.520 nan 8.270 nan 0.000 0.427 104 P HA 0.166 nan 4.420 nan 0.000 0.271 104 P C 0.397 177.628 177.300 -0.115 0.000 1.220 104 P CA 0.182 63.209 63.100 -0.121 0.000 0.768 104 P CB 1.281 32.878 31.700 -0.171 0.000 0.848 105 G N 2.372 111.083 108.800 -0.149 0.000 2.491 105 G HA2 0.524 4.482 3.960 -0.003 0.000 0.327 105 G HA3 0.524 4.482 3.960 -0.003 0.000 0.327 105 G C -0.306 174.495 174.900 -0.164 0.000 1.189 105 G CA -1.080 43.943 45.100 -0.128 0.000 0.956 105 G HN 0.479 nan 8.290 nan 0.000 0.491 106 I N 2.116 122.612 120.570 -0.124 0.000 2.494 106 I HA 0.280 4.448 4.170 -0.003 0.000 0.289 106 I C 1.390 177.406 176.117 -0.168 0.000 1.106 106 I CA 0.748 61.973 61.300 -0.125 0.000 1.369 106 I CB 0.192 38.149 38.000 -0.071 0.000 1.410 106 I HN 0.922 nan 8.210 nan 0.000 0.523 107 A N 6.147 128.812 122.820 -0.258 0.000 5.395 107 A HA -0.317 4.001 4.320 -0.003 0.000 0.332 107 A C 0.478 177.677 177.584 -0.642 0.000 1.754 107 A CA 1.822 53.598 52.037 -0.435 0.000 0.716 107 A CB -1.157 17.750 19.000 -0.155 0.000 1.411 107 A HN 0.669 nan 8.150 nan 0.000 0.398 108 F N 0.699 120.639 119.950 -0.016 0.000 2.850 108 F HA 0.316 4.841 4.527 -0.003 0.000 0.306 108 F C 2.049 177.842 175.800 -0.012 0.000 1.162 108 F CA 0.762 58.753 58.000 -0.014 0.000 1.327 108 F CB 0.256 39.251 39.000 -0.008 0.000 0.953 108 F HN 0.656 nan 8.300 nan 0.000 0.507 109 T N -4.692 109.897 114.554 0.057 0.000 3.067 109 T HA 0.037 4.385 4.350 -0.003 0.000 0.257 109 T C 1.427 176.142 174.700 0.025 0.000 1.105 109 T CA 0.876 63.002 62.100 0.044 0.000 1.104 109 T CB -0.082 68.794 68.868 0.013 0.000 0.925 109 T HN 0.124 nan 8.240 nan 0.000 0.498 110 S N -0.099 115.606 115.700 0.008 0.000 2.857 110 S HA -0.121 4.347 4.470 -0.003 0.000 0.268 110 S C 0.130 174.722 174.600 -0.012 0.000 1.297 110 S CA 0.778 58.979 58.200 0.001 0.000 1.280 110 S CB -1.128 62.082 63.200 0.016 0.000 1.562 110 S HN 0.625 nan 8.310 nan 0.000 0.661 111 K N 1.537 121.926 120.400 -0.019 0.000 2.118 111 K HA 0.493 4.811 4.320 -0.003 0.000 0.267 111 K C -2.832 173.749 176.600 -0.033 0.000 0.991 111 K CA -2.192 54.083 56.287 -0.020 0.000 0.916 111 K CB 0.123 32.613 32.500 -0.016 0.000 1.041 111 K HN 0.077 nan 8.250 nan 0.000 0.455 112 P HA 0.172 nan 4.420 nan 0.000 0.271 112 P C -0.055 177.225 177.300 -0.034 0.000 1.216 112 P CA -0.160 62.922 63.100 -0.029 0.000 0.771 112 P CB 0.337 32.027 31.700 -0.016 0.000 0.864 113 I N 2.897 123.441 120.570 -0.043 0.000 2.668 113 I HA -0.049 4.119 4.170 -0.003 0.000 0.285 113 I C 0.801 176.906 176.117 -0.021 0.000 1.168 113 I CA 0.822 62.097 61.300 -0.040 0.000 1.424 113 I CB -0.043 37.927 38.000 -0.050 0.000 1.377 113 I HN 0.279 nan 8.210 nan 0.000 0.560 114 E N 5.396 125.586 120.200 -0.018 0.000 2.113 114 E HA 0.579 4.927 4.350 -0.003 0.000 0.273 114 E C 0.407 177.001 176.600 -0.009 0.000 0.924 114 E CA -0.316 56.078 56.400 -0.010 0.000 0.764 114 E CB 1.641 31.336 29.700 -0.008 0.000 1.104 114 E HN 0.874 nan 8.360 nan 0.000 0.406 115 G N 3.033 111.830 108.800 -0.005 0.000 2.418 115 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.206 115 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.206 115 G C -0.577 174.321 174.900 -0.002 0.000 1.202 115 G CA -0.908 44.190 45.100 -0.003 0.000 1.061 115 G HN 0.559 nan 8.290 nan 0.000 0.563 116 E N 0.149 120.347 120.200 -0.003 0.000 2.465 116 E HA 0.264 4.612 4.350 -0.003 0.000 0.260 116 E C 0.285 176.883 176.600 -0.004 0.000 0.980 116 E CA 0.017 56.415 56.400 -0.003 0.000 0.927 116 E CB 0.178 29.875 29.700 -0.004 0.000 0.934 116 E HN 0.354 nan 8.360 nan 0.000 0.459 117 I N 5.398 125.972 120.570 0.006 0.000 2.352 117 I HA 0.155 4.323 4.170 -0.003 0.000 0.290 117 I C 0.703 176.818 176.117 -0.004 0.000 1.036 117 I CA -0.200 61.103 61.300 0.005 0.000 1.336 117 I CB 0.722 38.758 38.000 0.061 0.000 1.407 117 I HN 0.333 nan 8.210 nan 0.000 0.497 118 R N 6.388 126.876 120.500 -0.020 0.000 2.500 118 R HA 0.438 4.776 4.340 -0.003 0.000 0.275 118 R C -2.365 173.930 176.300 -0.008 0.000 1.051 118 R CA -1.679 54.414 56.100 -0.011 0.000 1.088 118 R CB 0.307 30.607 30.300 -0.001 0.000 1.063 118 R HN 0.278 nan 8.270 nan 0.000 0.511 119 P HA 0.033 nan 4.420 nan 0.000 0.272 119 P C 0.711 178.072 177.300 0.101 0.000 1.223 119 P CA -0.142 62.991 63.100 0.055 0.000 0.784 119 P CB 0.545 32.287 31.700 0.070 0.000 0.923 120 L N -0.204 121.099 121.223 0.134 0.000 2.081 120 L HA -0.121 4.217 4.340 -0.003 0.000 0.212 120 L C 1.163 178.175 176.870 0.236 0.000 1.080 120 L CA 1.705 56.652 54.840 0.178 0.000 0.754 120 L CB -0.352 41.872 42.059 0.274 0.000 0.893 120 L HN 0.431 nan 8.230 nan 0.000 0.433 121 M N -1.438 118.334 119.600 0.287 0.000 2.518 121 M HA 0.251 4.730 4.480 -0.003 0.000 0.300 121 M C 0.056 176.513 176.300 0.262 0.000 1.175 121 M CA -0.554 54.877 55.300 0.219 0.000 0.890 121 M CB 2.457 35.159 32.600 0.170 0.000 1.710 121 M HN -0.049 nan 8.290 nan 0.000 0.453 122 T N -0.677 113.980 114.554 0.172 0.000 2.788 122 T HA 0.452 4.800 4.350 -0.003 0.000 0.287 122 T C 1.183 175.929 174.700 0.076 0.000 1.007 122 T CA -0.068 62.145 62.100 0.188 0.000 1.005 122 T CB 1.011 69.944 68.868 0.108 0.000 1.012 122 T HN 0.733 nan 8.240 nan 0.000 0.530 123 A N 1.367 124.211 122.820 0.041 0.000 1.873 123 A HA 0.061 4.379 4.320 -0.003 0.000 0.218 123 A C 2.548 180.070 177.584 -0.102 0.000 1.193 123 A CA 2.201 54.135 52.037 -0.172 0.000 0.629 123 A CB -1.867 17.096 19.000 -0.062 0.000 0.826 123 A HN 1.154 nan 8.150 nan 0.000 0.447 124 G N -1.109 107.674 108.800 -0.029 0.000 2.446 124 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.217 124 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.217 124 G C 1.618 176.503 174.900 -0.025 0.000 1.168 124 G CA 1.094 46.182 45.100 -0.021 0.000 0.771 124 G HN 0.663 nan 8.290 nan 0.000 0.551 125 Q N -0.273 119.519 119.800 -0.013 0.000 2.084 125 Q HA -0.007 4.331 4.340 -0.003 0.000 0.202 125 Q C 2.638 178.618 176.000 -0.035 0.000 0.978 125 Q CA 1.000 56.794 55.803 -0.014 0.000 0.844 125 Q CB -0.190 28.552 28.738 0.008 0.000 0.898 125 Q HN 0.542 nan 8.270 nan 0.000 0.426 126 I N 0.630 121.165 120.570 -0.059 0.000 2.252 126 I HA -0.236 3.933 4.170 -0.003 0.000 0.245 126 I C 2.206 178.283 176.117 -0.066 0.000 1.102 126 I CA 0.851 62.104 61.300 -0.080 0.000 1.385 126 I CB -0.188 37.719 38.000 -0.154 0.000 1.064 126 I HN 0.165 nan 8.210 nan 0.000 0.414 127 E N 0.856 121.013 120.200 -0.072 0.000 2.077 127 E HA -0.206 4.142 4.350 -0.003 0.000 0.193 127 E C 1.756 178.345 176.600 -0.019 0.000 0.989 127 E CA 1.202 57.574 56.400 -0.048 0.000 0.800 127 E CB -0.426 29.245 29.700 -0.048 0.000 0.746 127 E HN 0.432 nan 8.360 nan 0.000 0.452 128 D N 0.354 120.745 120.400 -0.014 0.000 2.116 128 D HA -0.140 4.498 4.640 -0.003 0.000 0.193 128 D C 2.102 178.422 176.300 0.033 0.000 0.998 128 D CA 0.910 54.912 54.000 0.004 0.000 0.836 128 D CB -0.299 40.496 40.800 -0.009 0.000 0.951 128 D HN 0.025 nan 8.370 nan 0.000 0.449 129 V N 0.396 120.322 119.914 0.020 0.000 2.323 129 V HA -0.178 3.940 4.120 -0.003 0.000 0.244 129 V C 2.639 178.780 176.094 0.079 0.000 1.041 129 V CA 0.884 63.221 62.300 0.060 0.000 1.025 129 V CB -0.331 31.493 31.823 0.002 0.000 0.656 129 V HN 0.055 nan 8.190 nan 0.000 0.451 130 V N 0.467 120.392 119.914 0.019 0.000 2.287 130 V HA -0.309 3.809 4.120 -0.003 0.000 0.248 130 V C 2.740 178.836 176.094 0.003 0.000 1.053 130 V CA 2.119 64.418 62.300 -0.002 0.000 1.027 130 V CB -1.249 30.561 31.823 -0.022 0.000 0.646 130 V HN 0.567 nan 8.190 nan 0.000 0.447 131 A N -0.627 122.206 122.820 0.023 0.000 1.873 131 A HA -0.325 3.993 4.320 -0.003 0.000 0.218 131 A C 2.175 179.788 177.584 0.049 0.000 1.193 131 A CA 2.492 54.546 52.037 0.028 0.000 0.629 131 A CB -0.923 18.101 19.000 0.039 0.000 0.826 131 A HN 0.632 nan 8.150 nan 0.000 0.447 132 Y N 0.664 120.944 120.300 -0.033 0.000 2.030 132 Y HA -0.240 4.309 4.550 -0.003 0.000 0.274 132 Y C 2.073 177.951 175.900 -0.036 0.000 1.153 132 Y CA 1.906 59.986 58.100 -0.033 0.000 1.115 132 Y CB -0.827 37.611 38.460 -0.036 0.000 0.969 132 Y HN 0.227 nan 8.280 nan 0.000 0.488 133 L N -0.540 120.516 121.223 -0.278 0.000 2.103 133 L HA -0.344 3.994 4.340 -0.003 0.000 0.215 133 L C 2.381 179.088 176.870 -0.272 0.000 1.080 133 L CA 1.523 56.163 54.840 -0.335 0.000 0.764 133 L CB -0.669 41.308 42.059 -0.137 0.000 0.890 133 L HN 0.336 nan 8.230 nan 0.000 0.435 134 M N -0.517 118.982 119.600 -0.168 0.000 2.549 134 M HA -0.094 4.384 4.480 -0.003 0.000 0.260 134 M C 2.242 178.462 176.300 -0.133 0.000 1.076 134 M CA 1.679 56.908 55.300 -0.119 0.000 1.090 134 M CB -1.402 31.159 32.600 -0.064 0.000 1.418 134 M HN 0.446 nan 8.290 nan 0.000 0.486 135 T N -2.965 111.472 114.554 -0.195 0.000 3.100 135 T HA 0.141 4.489 4.350 -0.003 0.000 0.253 135 T C 1.034 175.622 174.700 -0.187 0.000 1.118 135 T CA 0.004 62.010 62.100 -0.156 0.000 1.058 135 T CB -0.326 68.477 68.868 -0.108 0.000 0.953 135 T HN 0.347 nan 8.240 nan 0.000 0.515 136 L N 3.330 124.399 121.223 -0.257 0.000 2.727 136 L HA 0.265 4.603 4.340 -0.003 0.000 0.237 136 L C 1.833 178.615 176.870 -0.146 0.000 1.370 136 L CA -0.176 54.538 54.840 -0.211 0.000 1.248 136 L CB -0.652 41.250 42.059 -0.262 0.000 1.556 136 L HN 0.404 nan 8.230 nan 0.000 0.420 137 T N -3.208 111.279 114.554 -0.112 0.000 3.100 137 T HA 0.042 4.390 4.350 -0.003 0.000 0.253 137 T C 0.674 175.329 174.700 -0.073 0.000 1.118 137 T CA -0.083 61.965 62.100 -0.086 0.000 1.058 137 T CB 0.349 69.177 68.868 -0.066 0.000 0.953 137 T HN 0.572 nan 8.240 nan 0.000 0.515 138 Q N 0.000 119.756 119.800 -0.074 0.000 2.315 138 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 138 Q CA 0.000 55.769 55.803 -0.057 0.000 1.022 138 Q CB 0.000 28.705 28.738 -0.055 0.000 1.108 138 Q HN 0.000 nan 8.270 nan 0.000 0.481