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 1cdl_1_D DATA FIRST_RESID 5 DATA SEQUENCE TEEQIAEFKE AFSLFDKDGD GTITTKELGT VMRSLGQNPT EAELQDMINE DATA SEQUENCE VDADGNGTID FPEFLTMMAR KMKDTDSEEE IREAFRVFDK DGNGYISAAE DATA SEQUENCE LRHVMTNLGE KLTDEEVDEM IREADIDGDG QVNYEEFVQM MT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.730 174.700 0.050 0.000 1.109 5 T CA 0.000 62.130 62.100 0.050 0.000 1.349 5 T CB 0.000 68.914 68.868 0.076 0.000 0.612 6 E N 1.844 122.061 120.200 0.028 0.000 2.002 6 E HA 0.009 4.356 4.350 -0.004 0.000 0.196 6 E C 1.743 178.349 176.600 0.011 0.000 0.974 6 E CA 0.646 57.059 56.400 0.021 0.000 0.853 6 E CB -0.100 29.606 29.700 0.009 0.000 0.808 6 E HN 0.449 nan 8.360 nan 0.000 0.492 7 E N 0.452 120.644 120.200 -0.013 0.000 2.097 7 E HA -0.362 3.986 4.350 -0.004 0.000 0.196 7 E C 2.611 179.167 176.600 -0.074 0.000 1.000 7 E CA 2.198 58.575 56.400 -0.039 0.000 0.804 7 E CB -0.275 29.395 29.700 -0.049 0.000 0.740 7 E HN 0.470 nan 8.360 nan 0.000 0.454 8 Q N 0.744 120.497 119.800 -0.078 0.000 2.029 8 Q HA -0.236 4.101 4.340 -0.004 0.000 0.209 8 Q C 2.079 177.993 176.000 -0.142 0.000 0.999 8 Q CA 2.177 57.878 55.803 -0.170 0.000 0.857 8 Q CB -0.903 nan 28.738 nan 0.000 0.926 8 Q HN 0.337 nan 8.270 nan 0.000 0.415 9 I N 0.704 121.346 120.570 0.121 0.000 2.252 9 I HA -0.138 4.030 4.170 -0.004 0.000 0.245 9 I C 2.828 179.076 176.117 0.219 0.000 1.102 9 I CA 1.347 62.840 61.300 0.322 0.000 1.385 9 I CB -1.688 36.477 38.000 0.274 0.000 1.064 9 I HN 0.509 nan 8.210 nan 0.000 0.414 10 A N 0.824 123.686 122.820 0.070 0.000 1.917 10 A HA -0.236 4.081 4.320 -0.004 0.000 0.219 10 A C 2.286 179.864 177.584 -0.010 0.000 1.182 10 A CA 1.885 53.928 52.037 0.010 0.000 0.633 10 A CB -0.678 18.315 19.000 -0.012 0.000 0.819 10 A HN 0.502 nan 8.150 nan 0.000 0.448 11 E N -1.159 119.006 120.200 -0.058 0.000 2.072 11 E HA -0.122 4.226 4.350 -0.004 0.000 0.191 11 E C 1.702 178.324 176.600 0.036 0.000 0.985 11 E CA 1.127 57.474 56.400 -0.089 0.000 0.801 11 E CB -0.299 29.255 29.700 -0.242 0.000 0.750 11 E HN 0.764 nan 8.360 nan 0.000 0.452 12 F N 1.017 121.124 119.950 0.261 0.000 2.216 12 F HA -0.183 4.343 4.527 -0.001 0.000 0.300 12 F C 2.417 178.427 175.800 0.349 0.000 1.085 12 F CA 0.557 58.854 58.000 0.495 0.000 1.326 12 F CB 0.075 39.453 39.000 0.631 0.000 1.027 12 F HN -0.088 nan 8.300 nan 0.000 0.497 13 K N 0.624 121.079 120.400 0.090 0.000 2.116 13 K HA -0.100 4.218 4.320 -0.004 0.000 0.203 13 K C 1.816 178.349 176.600 -0.112 0.000 1.052 13 K CA 1.123 57.140 56.287 -0.449 0.000 0.952 13 K CB -0.220 31.915 32.500 -0.608 0.000 0.729 13 K HN 0.031 nan 8.250 nan 0.000 0.446 14 E N -0.061 120.135 120.200 -0.007 0.000 2.106 14 E HA -0.123 4.224 4.350 -0.004 0.000 0.192 14 E C 1.864 178.522 176.600 0.096 0.000 0.984 14 E CA 1.180 57.597 56.400 0.029 0.000 0.806 14 E CB -0.123 29.591 29.700 0.024 0.000 0.750 14 E HN 0.382 nan 8.360 nan 0.000 0.458 15 A N 0.840 123.774 122.820 0.190 0.000 1.872 15 A HA -0.143 4.174 4.320 -0.004 0.000 0.214 15 A C 2.028 179.746 177.584 0.222 0.000 1.187 15 A CA 0.901 53.128 52.037 0.317 0.000 0.614 15 A CB -0.872 18.454 19.000 0.544 0.000 0.826 15 A HN 0.286 nan 8.150 nan 0.000 0.442 16 F N 1.540 121.344 119.950 -0.242 0.000 2.192 16 F HA -0.219 4.305 4.527 -0.006 0.000 0.301 16 F C 2.453 178.142 175.800 -0.186 0.000 1.079 16 F CA 1.805 59.415 58.000 -0.650 0.000 1.303 16 F CB -0.113 38.420 39.000 -0.779 0.000 1.024 16 F HN 0.207 nan 8.300 nan 0.000 0.494 17 S N 0.911 116.596 115.700 -0.024 0.000 2.368 17 S HA -0.163 4.305 4.470 -0.004 0.000 0.225 17 S C 2.051 176.628 174.600 -0.038 0.000 1.030 17 S CA 1.521 59.705 58.200 -0.028 0.000 0.999 17 S CB -0.541 62.667 63.200 0.014 0.000 0.844 17 S HN 0.409 nan 8.310 nan 0.000 0.459 18 L N -0.299 120.945 121.223 0.034 0.000 2.079 18 L HA -0.123 4.215 4.340 -0.004 0.000 0.210 18 L C 2.132 178.958 176.870 -0.074 0.000 1.081 18 L CA 1.420 56.255 54.840 -0.009 0.000 0.752 18 L CB -0.785 41.278 42.059 0.006 0.000 0.896 18 L HN 0.261 nan 8.230 nan 0.000 0.433 19 F N 0.397 120.225 119.950 -0.204 0.000 2.098 19 F HA -0.148 4.375 4.527 -0.006 0.000 0.294 19 F C 1.522 177.138 175.800 -0.308 0.000 1.107 19 F CA 0.840 58.697 58.000 -0.238 0.000 1.234 19 F CB -0.172 38.650 39.000 -0.296 0.000 1.002 19 F HN 0.033 nan 8.300 nan 0.000 0.472 20 D N 0.700 120.920 120.400 -0.301 0.000 2.608 20 D HA 0.030 4.668 4.640 -0.004 0.000 0.224 20 D C 0.934 177.160 176.300 -0.123 0.000 1.123 20 D CA 0.250 54.077 54.000 -0.289 0.000 1.030 20 D CB -0.097 40.400 40.800 -0.506 0.000 1.093 20 D HN 0.117 nan 8.370 nan 0.000 0.497 21 K N 0.523 120.875 120.400 -0.080 0.000 2.211 21 K HA -0.100 4.217 4.320 -0.004 0.000 0.203 21 K C 1.067 177.650 176.600 -0.028 0.000 1.050 21 K CA 1.114 57.371 56.287 -0.051 0.000 0.945 21 K CB 0.205 32.674 32.500 -0.052 0.000 0.732 21 K HN 0.426 nan 8.250 nan 0.000 0.451 22 D N -0.500 119.888 120.400 -0.020 0.000 2.328 22 D HA 0.002 4.640 4.640 -0.004 0.000 0.226 22 D C 0.989 177.295 176.300 0.010 0.000 1.066 22 D CA 0.523 54.521 54.000 -0.003 0.000 0.861 22 D CB -0.077 40.724 40.800 0.002 0.000 0.912 22 D HN 0.193 nan 8.370 nan 0.000 0.521 23 G N 2.512 111.320 108.800 0.012 0.000 2.244 23 G HA2 -0.368 3.589 3.960 -0.004 0.000 0.274 23 G HA3 -0.368 3.589 3.960 -0.004 0.000 0.274 23 G C 0.613 175.549 174.900 0.060 0.000 1.002 23 G CA 0.739 45.862 45.100 0.037 0.000 0.740 23 G HN 0.592 nan 8.290 nan 0.000 0.516 24 D N 0.088 120.526 120.400 0.064 0.000 2.338 24 D HA 0.254 4.892 4.640 -0.004 0.000 0.239 24 D C 1.693 178.061 176.300 0.114 0.000 1.095 24 D CA 0.637 54.681 54.000 0.072 0.000 0.888 24 D CB -0.817 40.017 40.800 0.057 0.000 0.899 24 D HN 1.490 nan 8.370 nan 0.000 0.525 25 G N -0.340 108.571 108.800 0.184 0.000 2.179 25 G HA2 -0.246 3.711 3.960 -0.004 0.000 0.257 25 G HA3 -0.246 3.711 3.960 -0.004 0.000 0.257 25 G C 0.135 175.250 174.900 0.357 0.000 1.010 25 G CA 0.665 45.917 45.100 0.253 0.000 0.736 25 G HN 0.563 nan 8.290 nan 0.000 0.513 26 T N -0.325 114.446 114.554 0.361 0.000 2.982 26 T HA 0.556 4.903 4.350 -0.004 0.000 0.321 26 T C -0.323 174.475 174.700 0.164 0.000 1.229 26 T CA -0.562 61.730 62.100 0.321 0.000 1.044 26 T CB 1.950 70.921 68.868 0.171 0.000 1.184 26 T HN 0.331 nan 8.240 nan 0.000 0.477 27 I N 2.444 123.098 120.570 0.141 0.000 2.328 27 I HA 0.365 4.532 4.170 -0.004 0.000 0.287 27 I C 0.775 176.941 176.117 0.081 0.000 1.012 27 I CA -0.425 60.894 61.300 0.031 0.000 1.195 27 I CB 1.524 39.520 38.000 -0.008 0.000 1.350 27 I HN 0.531 nan 8.210 nan 0.000 0.464 28 T N 2.668 117.259 114.554 0.061 0.000 2.849 28 T HA 0.169 4.516 4.350 -0.004 0.000 0.276 28 T C 1.575 176.312 174.700 0.061 0.000 0.971 28 T CA 0.016 62.152 62.100 0.059 0.000 0.949 28 T CB 1.143 70.037 68.868 0.044 0.000 1.093 28 T HN 0.774 nan 8.240 nan 0.000 0.545 29 T N 1.046 115.630 114.554 0.051 0.000 2.665 29 T HA -0.154 4.193 4.350 -0.004 0.000 0.268 29 T C 1.729 176.452 174.700 0.040 0.000 1.035 29 T CA 1.542 63.671 62.100 0.048 0.000 1.151 29 T CB -0.445 68.444 68.868 0.036 0.000 0.862 29 T HN 0.695 nan 8.240 nan 0.000 0.438 30 K N 1.479 121.896 120.400 0.028 0.000 2.009 30 K HA -0.096 4.221 4.320 -0.004 0.000 0.210 30 K C 2.571 179.177 176.600 0.011 0.000 1.049 30 K CA 1.708 58.005 56.287 0.016 0.000 0.929 30 K CB -0.241 32.266 32.500 0.011 0.000 0.714 30 K HN 0.531 nan 8.250 nan 0.000 0.440 31 E N 0.879 121.089 120.200 0.016 0.000 2.021 31 E HA -0.245 4.102 4.350 -0.004 0.000 0.200 31 E C 2.050 178.656 176.600 0.010 0.000 1.015 31 E CA 1.447 57.850 56.400 0.005 0.000 0.824 31 E CB -0.286 29.420 29.700 0.010 0.000 0.762 31 E HN 0.129 nan 8.360 nan 0.000 0.454 32 L N 1.135 122.404 121.223 0.077 0.000 1.971 32 L HA -0.169 4.168 4.340 -0.004 0.000 0.215 32 L C 2.231 179.117 176.870 0.027 0.000 1.072 32 L CA 2.649 57.562 54.840 0.122 0.000 0.758 32 L CB -1.228 40.944 42.059 0.188 0.000 0.889 32 L HN 0.184 nan 8.230 nan 0.000 0.433 33 G N -1.437 107.380 108.800 0.029 0.000 2.649 33 G HA2 -0.479 3.478 3.960 -0.004 0.000 0.220 33 G HA3 -0.479 3.478 3.960 -0.004 0.000 0.220 33 G C 1.532 176.419 174.900 -0.022 0.000 1.189 33 G CA 2.386 47.490 45.100 0.007 0.000 0.777 33 G HN 0.634 nan 8.290 nan 0.000 0.602 34 T N -0.981 113.553 114.554 -0.034 0.000 2.881 34 T HA -0.059 4.288 4.350 -0.004 0.000 0.270 34 T C 2.280 176.929 174.700 -0.086 0.000 1.068 34 T CA 1.714 63.783 62.100 -0.052 0.000 1.131 34 T CB -0.374 68.466 68.868 -0.048 0.000 0.871 34 T HN 0.085 nan 8.240 nan 0.000 0.479 35 V N 1.592 121.430 119.914 -0.127 0.000 2.270 35 V HA -0.126 3.992 4.120 -0.004 0.000 0.245 35 V C 2.865 178.859 176.094 -0.165 0.000 1.043 35 V CA 2.143 64.313 62.300 -0.217 0.000 1.014 35 V CB -0.762 30.794 31.823 -0.444 0.000 0.645 35 V HN 0.443 nan 8.190 nan 0.000 0.447 36 M N -0.420 119.115 119.600 -0.107 0.000 2.065 36 M HA -0.232 4.246 4.480 -0.004 0.000 0.259 36 M C 2.497 178.762 176.300 -0.058 0.000 1.069 36 M CA 2.072 57.337 55.300 -0.060 0.000 1.110 36 M CB -0.592 32.001 32.600 -0.012 0.000 1.328 36 M HN 0.142 nan 8.290 nan 0.000 0.405 37 R N -0.073 120.397 120.500 -0.050 0.000 2.170 37 R HA -0.143 4.195 4.340 -0.004 0.000 0.242 37 R C 2.032 178.298 176.300 -0.058 0.000 1.145 37 R CA 1.782 57.855 56.100 -0.046 0.000 0.984 37 R CB -0.069 30.209 30.300 -0.038 0.000 0.869 37 R HN 0.283 nan 8.270 nan 0.000 0.455 38 S N -0.050 115.606 115.700 -0.073 0.000 2.414 38 S HA -0.014 4.453 4.470 -0.004 0.000 0.227 38 S C 0.779 175.328 174.600 -0.085 0.000 1.022 38 S CA 0.512 58.666 58.200 -0.078 0.000 0.958 38 S CB 0.157 63.303 63.200 -0.090 0.000 0.797 38 S HN 0.142 nan 8.310 nan 0.000 0.493 39 L N 1.588 122.756 121.223 -0.092 0.000 2.805 39 L HA 0.358 4.695 4.340 -0.004 0.000 0.237 39 L C 1.111 177.931 176.870 -0.083 0.000 1.252 39 L CA 0.013 54.794 54.840 -0.099 0.000 1.064 39 L CB -0.758 41.236 42.059 -0.109 0.000 1.361 39 L HN 0.325 nan 8.230 nan 0.000 0.474 40 G N 0.296 109.052 108.800 -0.074 0.000 2.324 40 G HA2 -0.274 3.683 3.960 -0.004 0.000 0.292 40 G HA3 -0.274 3.683 3.960 -0.004 0.000 0.292 40 G C 0.083 174.957 174.900 -0.044 0.000 1.079 40 G CA -0.076 44.987 45.100 -0.062 0.000 1.026 40 G HN 0.432 nan 8.290 nan 0.000 0.506 41 Q N -0.961 118.816 119.800 -0.037 0.000 2.268 41 Q HA 0.433 4.771 4.340 -0.004 0.000 0.266 41 Q C -0.496 175.492 176.000 -0.019 0.000 1.006 41 Q CA -0.735 55.054 55.803 -0.023 0.000 0.824 41 Q CB 1.547 30.276 28.738 -0.015 0.000 1.306 41 Q HN 0.290 nan 8.270 nan 0.000 0.424 42 N N 2.798 121.490 118.700 -0.014 0.000 2.976 42 N HA 0.355 5.092 4.740 -0.004 0.000 0.255 42 N C -2.561 172.946 175.510 -0.004 0.000 1.312 42 N CA -1.288 51.756 53.050 -0.011 0.000 0.897 42 N CB 0.794 39.273 38.487 -0.013 0.000 1.184 42 N HN 0.262 nan 8.380 nan 0.000 0.497 43 P HA 0.231 nan 4.420 nan 0.000 0.279 43 P C -0.332 176.971 177.300 0.006 0.000 1.252 43 P CA -0.505 62.599 63.100 0.006 0.000 0.811 43 P CB 1.258 32.966 31.700 0.013 0.000 1.035 44 T N -0.022 114.536 114.554 0.007 0.000 2.922 44 T HA 0.064 4.412 4.350 -0.004 0.000 0.285 44 T C 1.262 175.969 174.700 0.011 0.000 1.005 44 T CA -0.356 61.748 62.100 0.007 0.000 1.061 44 T CB 0.355 69.227 68.868 0.006 0.000 1.007 44 T HN 0.295 nan 8.240 nan 0.000 0.502 45 E N 2.345 122.551 120.200 0.010 0.000 2.114 45 E HA -0.173 4.174 4.350 -0.004 0.000 0.199 45 E C 2.169 178.778 176.600 0.015 0.000 1.008 45 E CA 1.692 58.100 56.400 0.013 0.000 0.810 45 E CB -0.581 29.126 29.700 0.011 0.000 0.739 45 E HN 0.765 nan 8.360 nan 0.000 0.456 46 A N 0.800 123.628 122.820 0.012 0.000 1.972 46 A HA -0.202 4.115 4.320 -0.004 0.000 0.219 46 A C 2.035 179.628 177.584 0.015 0.000 1.169 46 A CA 1.593 53.638 52.037 0.013 0.000 0.635 46 A CB -0.370 18.636 19.000 0.010 0.000 0.810 46 A HN 0.256 nan 8.150 nan 0.000 0.446 47 E N -0.776 119.434 120.200 0.016 0.000 2.072 47 E HA -0.117 4.231 4.350 -0.004 0.000 0.190 47 E C 1.782 178.397 176.600 0.025 0.000 0.982 47 E CA 0.756 57.167 56.400 0.018 0.000 0.803 47 E CB -0.167 29.543 29.700 0.017 0.000 0.755 47 E HN 0.409 nan 8.360 nan 0.000 0.453 48 L N 1.370 122.609 121.223 0.027 0.000 2.017 48 L HA -0.227 4.111 4.340 -0.004 0.000 0.208 48 L C 2.260 179.152 176.870 0.037 0.000 1.073 48 L CA 1.741 56.603 54.840 0.037 0.000 0.745 48 L CB -0.948 41.132 42.059 0.036 0.000 0.894 48 L HN 0.129 nan 8.230 nan 0.000 0.432 49 Q N -0.733 119.085 119.800 0.029 0.000 2.152 49 Q HA -0.234 4.103 4.340 -0.004 0.000 0.206 49 Q C 1.690 177.705 176.000 0.025 0.000 0.985 49 Q CA 1.669 57.488 55.803 0.027 0.000 0.863 49 Q CB -0.179 28.571 28.738 0.021 0.000 0.904 49 Q HN 0.536 nan 8.270 nan 0.000 0.422 50 D N 0.065 120.478 120.400 0.023 0.000 2.137 50 D HA -0.069 4.568 4.640 -0.004 0.000 0.202 50 D C 1.830 178.142 176.300 0.021 0.000 0.970 50 D CA 1.011 55.023 54.000 0.019 0.000 0.837 50 D CB -0.111 40.698 40.800 0.016 0.000 0.981 50 D HN 0.252 nan 8.370 nan 0.000 0.475 51 M N 0.047 119.664 119.600 0.028 0.000 2.159 51 M HA -0.078 4.399 4.480 -0.004 0.000 0.263 51 M C 2.223 178.542 176.300 0.032 0.000 1.063 51 M CA 1.030 56.348 55.300 0.031 0.000 1.110 51 M CB -0.053 32.574 32.600 0.045 0.000 1.374 51 M HN -0.006 nan 8.290 nan 0.000 0.411 52 I N 0.117 120.711 120.570 0.039 0.000 2.193 52 I HA -0.287 3.881 4.170 -0.004 0.000 0.240 52 I C 2.004 178.138 176.117 0.028 0.000 1.084 52 I CA 1.322 62.648 61.300 0.042 0.000 1.365 52 I CB -0.434 37.597 38.000 0.051 0.000 1.064 52 I HN 0.360 nan 8.210 nan 0.000 0.410 53 N N 0.763 119.477 118.700 0.024 0.000 2.242 53 N HA -0.266 4.472 4.740 -0.004 0.000 0.191 53 N C 1.550 177.065 175.510 0.009 0.000 1.005 53 N CA 1.659 54.719 53.050 0.016 0.000 0.877 53 N CB 0.075 38.571 38.487 0.014 0.000 0.983 53 N HN 0.480 nan 8.380 nan 0.000 0.439 54 E N -0.795 119.409 120.200 0.006 0.000 2.447 54 E HA -0.027 4.320 4.350 -0.004 0.000 0.195 54 E C 1.519 178.112 176.600 -0.012 0.000 1.028 54 E CA 0.780 57.179 56.400 -0.003 0.000 0.876 54 E CB 0.236 29.933 29.700 -0.004 0.000 0.885 54 E HN 0.423 nan 8.360 nan 0.000 0.500 55 V N -1.287 118.623 119.914 -0.008 0.000 3.431 55 V HA 0.097 4.214 4.120 -0.004 0.000 0.253 55 V C 0.601 176.690 176.094 -0.008 0.000 1.184 55 V CA 0.165 62.453 62.300 -0.020 0.000 1.104 55 V CB -0.126 31.681 31.823 -0.027 0.000 0.799 55 V HN -0.091 nan 8.190 nan 0.000 0.462 56 D N 1.606 122.011 120.400 0.008 0.000 2.367 56 D HA 0.485 5.122 4.640 -0.004 0.000 0.255 56 D C 1.218 177.520 176.300 0.003 0.000 1.300 56 D CA 0.785 54.793 54.000 0.015 0.000 0.959 56 D CB 1.274 42.090 40.800 0.026 0.000 1.064 56 D HN 0.363 nan 8.370 nan 0.000 0.509 57 A N 4.159 126.976 122.820 -0.005 0.000 1.828 57 A HA -0.205 4.112 4.320 -0.004 0.000 0.215 57 A C 1.763 179.343 177.584 -0.005 0.000 1.203 57 A CA 1.682 53.712 52.037 -0.012 0.000 0.614 57 A CB -0.562 18.424 19.000 -0.023 0.000 0.844 57 A HN 0.662 nan 8.150 nan 0.000 0.445 58 D N -1.403 118.995 120.400 -0.002 0.000 2.309 58 D HA 0.180 4.817 4.640 -0.004 0.000 0.212 58 D C 1.202 177.505 176.300 0.006 0.000 0.968 58 D CA 1.219 55.220 54.000 0.001 0.000 0.882 58 D CB -0.882 39.919 40.800 0.003 0.000 0.918 58 D HN 1.182 nan 8.370 nan 0.000 0.503 59 G N 1.188 109.993 108.800 0.009 0.000 2.149 59 G HA2 -0.308 3.649 3.960 -0.004 0.000 0.235 59 G HA3 -0.308 3.649 3.960 -0.004 0.000 0.235 59 G C 0.404 175.314 174.900 0.016 0.000 1.018 59 G CA 0.246 45.353 45.100 0.012 0.000 0.728 59 G HN 0.604 nan 8.290 nan 0.000 0.508 60 N N 0.565 119.278 118.700 0.021 0.000 2.362 60 N HA 0.332 5.070 4.740 -0.004 0.000 0.211 60 N C 1.639 177.168 175.510 0.032 0.000 1.170 60 N CA 0.521 53.586 53.050 0.026 0.000 0.828 60 N CB -0.280 38.225 38.487 0.029 0.000 1.034 60 N HN 1.553 nan 8.380 nan 0.000 0.475 61 G N -0.148 108.670 108.800 0.030 0.000 2.200 61 G HA2 -0.318 3.640 3.960 -0.004 0.000 0.268 61 G HA3 -0.318 3.640 3.960 -0.004 0.000 0.268 61 G C 0.038 174.965 174.900 0.046 0.000 0.986 61 G CA 1.188 46.308 45.100 0.034 0.000 0.677 61 G HN 0.886 nan 8.290 nan 0.000 0.532 62 T N -2.482 112.105 114.554 0.055 0.000 2.853 62 T HA 0.639 4.987 4.350 -0.004 0.000 0.311 62 T C -0.426 174.332 174.700 0.098 0.000 1.307 62 T CA -0.906 61.240 62.100 0.077 0.000 1.019 62 T CB 2.007 70.924 68.868 0.082 0.000 1.264 62 T HN 0.527 nan 8.240 nan 0.000 0.497 63 I N 3.201 123.853 120.570 0.136 0.000 2.291 63 I HA 0.275 4.443 4.170 -0.004 0.000 0.290 63 I C 0.186 176.481 176.117 0.298 0.000 1.050 63 I CA -0.666 60.747 61.300 0.189 0.000 1.245 63 I CB 0.383 38.511 38.000 0.212 0.000 1.405 63 I HN 0.674 nan 8.210 nan 0.000 0.478 64 D N 5.444 125.974 120.400 0.217 0.000 2.387 64 D HA 0.081 4.718 4.640 -0.004 0.000 0.255 64 D C 0.965 177.301 176.300 0.059 0.000 1.081 64 D CA -0.664 53.446 54.000 0.183 0.000 0.994 64 D CB 1.517 42.364 40.800 0.078 0.000 1.127 64 D HN 0.421 nan 8.370 nan 0.000 0.513 65 F N 0.840 120.476 119.950 -0.523 0.000 2.120 65 F HA -0.130 4.395 4.527 -0.002 0.000 0.300 65 F C -0.931 174.766 175.800 -0.172 0.000 1.095 65 F CA 1.318 58.932 58.000 -0.644 0.000 1.249 65 F CB -0.671 37.817 39.000 -0.854 0.000 0.995 65 F HN 0.279 nan 8.300 nan 0.000 0.480 66 P HA -0.152 nan 4.420 nan 0.000 0.217 66 P C 1.012 178.151 177.300 -0.268 0.000 1.151 66 P CA 1.778 64.647 63.100 -0.384 0.000 0.828 66 P CB -0.070 31.516 31.700 -0.190 0.000 0.788 67 E N -1.511 118.615 120.200 -0.124 0.000 2.110 67 E HA -0.191 4.156 4.350 -0.004 0.000 0.193 67 E C 1.785 178.355 176.600 -0.051 0.000 0.988 67 E CA 0.854 57.217 56.400 -0.061 0.000 0.804 67 E CB -0.606 29.101 29.700 0.013 0.000 0.745 67 E HN 0.241 nan 8.360 nan 0.000 0.458 68 F N 1.387 121.241 119.950 -0.159 0.000 2.084 68 F HA -0.153 4.372 4.527 -0.004 0.000 0.296 68 F C 2.079 177.696 175.800 -0.305 0.000 1.111 68 F CA 1.133 59.064 58.000 -0.116 0.000 1.224 68 F CB -0.108 38.999 39.000 0.179 0.000 0.991 68 F HN -0.063 nan 8.300 nan 0.000 0.471 69 L N -0.236 120.794 121.223 -0.321 0.000 2.042 69 L HA -0.251 4.086 4.340 -0.004 0.000 0.210 69 L C 2.273 178.860 176.870 -0.473 0.000 1.076 69 L CA 2.057 56.563 54.840 -0.557 0.000 0.749 69 L CB -0.845 40.730 42.059 -0.807 0.000 0.893 69 L HN 0.269 nan 8.230 nan 0.000 0.432 70 T N -0.189 114.158 114.554 -0.345 0.000 2.595 70 T HA -0.352 3.995 4.350 -0.004 0.000 0.264 70 T C 1.761 176.296 174.700 -0.275 0.000 1.058 70 T CA 2.063 64.010 62.100 -0.254 0.000 1.166 70 T CB -0.343 68.418 68.868 -0.179 0.000 0.863 70 T HN 0.352 nan 8.240 nan 0.000 0.415 71 M N 0.339 119.770 119.600 -0.282 0.000 2.082 71 M HA -0.147 4.331 4.480 -0.004 0.000 0.258 71 M C 1.934 178.010 176.300 -0.373 0.000 1.069 71 M CA 1.854 56.982 55.300 -0.286 0.000 1.102 71 M CB -0.249 32.175 32.600 -0.293 0.000 1.336 71 M HN 0.119 nan 8.290 nan 0.000 0.404 72 M N -0.197 119.050 119.600 -0.587 0.000 2.549 72 M HA -0.015 4.463 4.480 -0.004 0.000 0.260 72 M C 1.796 177.717 176.300 -0.632 0.000 1.076 72 M CA 1.257 56.126 55.300 -0.719 0.000 1.090 72 M CB -1.289 30.594 32.600 -1.194 0.000 1.418 72 M HN 0.533 nan 8.290 nan 0.000 0.486 73 A N -0.965 121.570 122.820 -0.473 0.000 2.431 73 A HA 0.185 4.502 4.320 -0.004 0.000 0.239 73 A C 1.027 178.523 177.584 -0.146 0.000 1.230 73 A CA -0.368 51.508 52.037 -0.269 0.000 0.928 73 A CB 0.155 19.015 19.000 -0.232 0.000 1.006 73 A HN 0.245 nan 8.150 nan 0.000 0.520 74 R N 0.187 120.592 120.500 -0.158 0.000 2.862 74 R HA 0.206 4.544 4.340 -0.004 0.000 0.267 74 R C 0.488 176.752 176.300 -0.060 0.000 0.995 74 R CA 0.859 56.897 56.100 -0.102 0.000 1.140 74 R CB 0.129 30.367 30.300 -0.104 0.000 1.031 74 R HN 0.308 nan 8.270 nan 0.000 0.459 75 K N 2.450 122.824 120.400 -0.043 0.000 2.310 75 K HA 0.166 4.483 4.320 -0.004 0.000 0.290 75 K C -0.180 176.410 176.600 -0.016 0.000 1.077 75 K CA -0.055 56.218 56.287 -0.023 0.000 0.922 75 K CB 0.468 nan 32.500 nan 0.000 1.057 75 K HN 0.368 nan 8.250 nan 0.000 0.479 76 M N 2.784 122.381 119.600 -0.006 0.000 2.268 76 M HA 0.438 4.915 4.480 -0.004 0.000 0.344 76 M C 0.362 176.668 176.300 0.010 0.000 1.106 76 M CA -0.613 54.689 55.300 0.003 0.000 1.010 76 M CB 1.587 34.194 32.600 0.012 0.000 1.649 76 M HN 0.698 nan 8.290 nan 0.000 0.443 77 K N 2.535 122.941 120.400 0.010 0.000 2.326 77 K HA 0.140 4.457 4.320 -0.004 0.000 0.275 77 K C 0.749 177.361 176.600 0.020 0.000 1.018 77 K CA 0.243 56.537 56.287 0.012 0.000 0.962 77 K CB -0.501 nan 32.500 nan 0.000 0.953 77 K HN 0.902 nan 8.250 nan 0.000 0.475 78 D N 1.333 121.745 120.400 0.021 0.000 2.157 78 D HA -0.309 4.328 4.640 -0.004 0.000 0.191 78 D C 1.613 177.934 176.300 0.034 0.000 1.004 78 D CA 2.618 56.635 54.000 0.028 0.000 0.854 78 D CB -1.088 39.727 40.800 0.024 0.000 0.936 78 D HN 0.727 nan 8.370 nan 0.000 0.446 79 T N -0.640 113.931 114.554 0.028 0.000 2.665 79 T HA -0.229 4.119 4.350 -0.004 0.000 0.268 79 T C 1.538 176.260 174.700 0.037 0.000 1.035 79 T CA 1.964 64.082 62.100 0.029 0.000 1.151 79 T CB -0.544 68.336 68.868 0.020 0.000 0.862 79 T HN -0.012 nan 8.240 nan 0.000 0.438 80 D N 1.302 121.722 120.400 0.033 0.000 2.117 80 D HA -0.006 4.631 4.640 -0.004 0.000 0.197 80 D C 2.567 178.899 176.300 0.053 0.000 0.987 80 D CA 1.341 55.364 54.000 0.037 0.000 0.829 80 D CB -0.539 40.276 40.800 0.026 0.000 0.961 80 D HN 0.434 nan 8.370 nan 0.000 0.460 81 S N 0.364 116.096 115.700 0.054 0.000 2.368 81 S HA -0.138 4.330 4.470 -0.004 0.000 0.225 81 S C 1.764 176.424 174.600 0.100 0.000 1.030 81 S CA 0.829 59.071 58.200 0.070 0.000 0.999 81 S CB -0.113 63.121 63.200 0.057 0.000 0.844 81 S HN 0.229 nan 8.310 nan 0.000 0.459 82 E N 1.110 121.369 120.200 0.098 0.000 2.051 82 E HA -0.128 4.220 4.350 -0.004 0.000 0.192 82 E C 2.202 178.897 176.600 0.157 0.000 0.991 82 E CA 0.687 57.171 56.400 0.140 0.000 0.799 82 E CB -0.341 29.427 29.700 0.112 0.000 0.748 82 E HN 0.402 nan 8.360 nan 0.000 0.449 83 E N 1.075 121.338 120.200 0.104 0.000 2.085 83 E HA -0.232 4.115 4.350 -0.004 0.000 0.194 83 E C 1.977 178.655 176.600 0.130 0.000 0.994 83 E CA 1.148 57.603 56.400 0.092 0.000 0.801 83 E CB -0.026 29.710 29.700 0.060 0.000 0.743 83 E HN 0.343 nan 8.360 nan 0.000 0.453 84 E N -0.142 120.137 120.200 0.132 0.000 2.058 84 E HA -0.184 4.164 4.350 -0.004 0.000 0.194 84 E C 2.232 178.970 176.600 0.229 0.000 0.997 84 E CA 1.255 57.747 56.400 0.153 0.000 0.801 84 E CB -0.036 29.739 29.700 0.124 0.000 0.746 84 E HN 0.182 nan 8.360 nan 0.000 0.450 85 I N 0.904 121.630 120.570 0.261 0.000 2.099 85 I HA -0.274 3.893 4.170 -0.004 0.000 0.239 85 I C 2.707 179.116 176.117 0.487 0.000 1.066 85 I CA 1.468 62.996 61.300 0.380 0.000 1.324 85 I CB -1.368 36.822 38.000 0.316 0.000 1.037 85 I HN 0.215 nan 8.210 nan 0.000 0.401 86 R N 0.741 121.510 120.500 0.449 0.000 2.133 86 R HA -0.249 4.088 4.340 -0.004 0.000 0.245 86 R C 2.367 178.843 176.300 0.293 0.000 1.137 86 R CA 2.113 58.434 56.100 0.367 0.000 0.947 86 R CB -0.284 30.079 30.300 0.106 0.000 0.865 86 R HN 0.318 nan 8.270 nan 0.000 0.437 87 E N -0.340 119.992 120.200 0.220 0.000 2.153 87 E HA -0.164 4.184 4.350 -0.004 0.000 0.194 87 E C 1.734 178.461 176.600 0.212 0.000 0.988 87 E CA 1.203 57.706 56.400 0.173 0.000 0.811 87 E CB -0.037 29.740 29.700 0.128 0.000 0.746 87 E HN 0.504 nan 8.360 nan 0.000 0.466 88 A N 0.495 123.499 122.820 0.307 0.000 1.898 88 A HA -0.172 4.146 4.320 -0.004 0.000 0.216 88 A C 2.035 179.857 177.584 0.397 0.000 1.181 88 A CA 1.141 53.420 52.037 0.402 0.000 0.620 88 A CB -0.866 18.476 19.000 0.571 0.000 0.819 88 A HN 0.398 nan 8.150 nan 0.000 0.442 89 F N 0.684 120.665 119.950 0.051 0.000 2.102 89 F HA -0.167 4.357 4.527 -0.005 0.000 0.298 89 F C 2.350 178.107 175.800 -0.073 0.000 1.105 89 F CA 1.825 59.584 58.000 -0.402 0.000 1.239 89 F CB -0.159 38.654 39.000 -0.312 0.000 0.991 89 F HN 0.086 nan 8.300 nan 0.000 0.474 90 R N -0.147 120.434 120.500 0.135 0.000 2.249 90 R HA -0.130 4.207 4.340 -0.004 0.000 0.230 90 R C 1.934 178.196 176.300 -0.063 0.000 1.121 90 R CA 1.306 57.429 56.100 0.038 0.000 0.997 90 R CB -0.491 29.864 30.300 0.091 0.000 0.867 90 R HN 0.307 nan 8.270 nan 0.000 0.465 91 V N -0.475 119.396 119.914 -0.072 0.000 2.649 91 V HA -0.116 4.002 4.120 -0.004 0.000 0.248 91 V C 1.589 177.516 176.094 -0.279 0.000 1.054 91 V CA 1.327 63.524 62.300 -0.172 0.000 1.073 91 V CB -0.358 31.336 31.823 -0.215 0.000 0.699 91 V HN 0.127 nan 8.190 nan 0.000 0.463 92 F N -0.147 119.686 119.950 -0.195 0.000 2.234 92 F HA 0.059 4.583 4.527 -0.005 0.000 0.296 92 F C 1.388 177.046 175.800 -0.237 0.000 1.089 92 F CA 0.964 58.846 58.000 -0.197 0.000 1.343 92 F CB -0.015 38.820 39.000 -0.274 0.000 1.040 92 F HN 0.074 nan 8.300 nan 0.000 0.498 93 D N 0.967 121.197 120.400 -0.283 0.000 2.551 93 D HA 0.001 4.638 4.640 -0.004 0.000 0.223 93 D C 1.411 177.667 176.300 -0.073 0.000 1.144 93 D CA 0.110 53.968 54.000 -0.236 0.000 1.025 93 D CB 0.323 40.876 40.800 -0.413 0.000 1.085 93 D HN 0.115 nan 8.370 nan 0.000 0.506 94 K N 1.822 122.235 120.400 0.022 0.000 2.074 94 K HA -0.195 4.122 4.320 -0.004 0.000 0.209 94 K C 1.020 177.617 176.600 -0.005 0.000 1.048 94 K CA 1.825 58.114 56.287 0.004 0.000 0.926 94 K CB 0.166 32.675 32.500 0.015 0.000 0.713 94 K HN 0.229 nan 8.250 nan 0.000 0.444 95 D N -0.959 119.456 120.400 0.024 0.000 2.328 95 D HA 0.063 4.701 4.640 -0.004 0.000 0.221 95 D C 0.754 177.071 176.300 0.027 0.000 1.072 95 D CA 0.555 54.570 54.000 0.026 0.000 0.850 95 D CB -0.302 40.526 40.800 0.047 0.000 0.922 95 D HN 0.379 nan 8.370 nan 0.000 0.516 96 G N 2.607 111.418 108.800 0.018 0.000 2.422 96 G HA2 -0.376 3.581 3.960 -0.004 0.000 0.301 96 G HA3 -0.376 3.581 3.960 -0.004 0.000 0.301 96 G C 0.734 175.662 174.900 0.046 0.000 0.981 96 G CA 0.670 45.789 45.100 0.032 0.000 0.994 96 G HN 0.602 nan 8.290 nan 0.000 0.514 97 N N -0.084 118.655 118.700 0.065 0.000 2.336 97 N HA 0.237 4.974 4.740 -0.004 0.000 0.189 97 N C 1.629 177.125 175.510 -0.024 0.000 1.113 97 N CA 0.930 54.026 53.050 0.077 0.000 0.858 97 N CB 0.078 38.662 38.487 0.162 0.000 0.970 97 N HN 1.492 nan 8.380 nan 0.000 0.471 98 G N -0.566 108.224 108.800 -0.015 0.000 2.175 98 G HA2 -0.240 3.717 3.960 -0.004 0.000 0.244 98 G HA3 -0.240 3.717 3.960 -0.004 0.000 0.244 98 G C -0.600 174.150 174.900 -0.249 0.000 0.982 98 G CA 0.361 45.358 45.100 -0.173 0.000 0.641 98 G HN 0.428 nan 8.290 nan 0.000 0.527 99 Y N -0.726 119.754 120.300 0.301 0.000 2.562 99 Y HA 0.725 5.273 4.550 -0.005 0.000 0.345 99 Y C 0.271 176.217 175.900 0.077 0.000 1.045 99 Y CA -1.420 56.820 58.100 0.234 0.000 1.028 99 Y CB 1.393 39.933 38.460 0.134 0.000 1.297 99 Y HN 0.101 nan 8.280 nan 0.000 0.463 100 I N 2.108 122.805 120.570 0.213 0.000 2.404 100 I HA 0.540 4.707 4.170 -0.004 0.000 0.293 100 I C -0.065 176.103 176.117 0.085 0.000 0.992 100 I CA -0.566 60.767 61.300 0.054 0.000 1.149 100 I CB 1.803 39.786 38.000 -0.028 0.000 1.315 100 I HN 0.707 nan 8.210 nan 0.000 0.446 101 S N 4.344 120.072 115.700 0.046 0.000 2.768 101 S HA 0.673 5.140 4.470 -0.004 0.000 0.300 101 S C 1.080 175.676 174.600 -0.007 0.000 1.122 101 S CA -0.085 58.131 58.200 0.027 0.000 0.995 101 S CB 1.631 64.849 63.200 0.030 0.000 1.195 101 S HN 0.673 nan 8.310 nan 0.000 0.547 102 A N 0.979 123.795 122.820 -0.007 0.000 1.865 102 A HA 0.095 4.412 4.320 -0.004 0.000 0.217 102 A C 2.398 179.957 177.584 -0.043 0.000 1.191 102 A CA 2.251 54.278 52.037 -0.017 0.000 0.623 102 A CB -1.841 17.155 19.000 -0.007 0.000 0.826 102 A HN 1.461 nan 8.150 nan 0.000 0.444 103 A N -0.605 122.196 122.820 -0.031 0.000 2.019 103 A HA -0.149 4.168 4.320 -0.004 0.000 0.219 103 A C 1.918 179.385 177.584 -0.194 0.000 1.164 103 A CA 1.601 53.618 52.037 -0.033 0.000 0.644 103 A CB -0.469 18.555 19.000 0.040 0.000 0.805 103 A HN 0.678 nan 8.150 nan 0.000 0.449 104 E N -0.502 119.569 120.200 -0.215 0.000 2.046 104 E HA -0.100 4.247 4.350 -0.004 0.000 0.190 104 E C 1.997 178.236 176.600 -0.601 0.000 0.982 104 E CA 0.828 56.951 56.400 -0.462 0.000 0.800 104 E CB -0.238 29.422 29.700 -0.067 0.000 0.756 104 E HN 0.554 nan 8.360 nan 0.000 0.449 105 L N 1.453 122.559 121.223 -0.195 0.000 2.056 105 L HA -0.149 4.188 4.340 -0.004 0.000 0.207 105 L C 2.590 179.418 176.870 -0.069 0.000 1.078 105 L CA 1.392 56.233 54.840 0.001 0.000 0.749 105 L CB -0.416 41.660 42.059 0.027 0.000 0.901 105 L HN 0.093 nan 8.230 nan 0.000 0.433 106 R N -0.090 120.334 120.500 -0.127 0.000 2.122 106 R HA -0.286 4.051 4.340 -0.004 0.000 0.236 106 R C 2.380 178.657 176.300 -0.040 0.000 1.129 106 R CA 2.509 58.570 56.100 -0.065 0.000 0.925 106 R CB -0.673 29.602 30.300 -0.043 0.000 0.850 106 R HN 0.701 nan 8.270 nan 0.000 0.431 107 H N -0.850 118.236 119.070 0.026 0.000 2.518 107 H HA -0.027 4.527 4.556 -0.004 0.000 0.292 107 H C 1.750 177.065 175.328 -0.023 0.000 1.068 107 H CA 1.282 57.329 56.048 -0.001 0.000 1.275 107 H CB -0.589 29.166 29.762 -0.012 0.000 1.375 107 H HN 0.069 nan 8.280 nan 0.000 0.563 108 V N 0.885 120.887 119.914 0.146 0.000 2.283 108 V HA -0.195 3.923 4.120 -0.004 0.000 0.239 108 V C 2.568 178.681 176.094 0.031 0.000 1.035 108 V CA 1.842 64.183 62.300 0.067 0.000 1.018 108 V CB -0.569 31.169 31.823 -0.141 0.000 0.658 108 V HN 0.384 nan 8.190 nan 0.000 0.459 109 M N 0.764 120.410 119.600 0.076 0.000 2.089 109 M HA -0.240 4.237 4.480 -0.004 0.000 0.257 109 M C 2.302 178.624 176.300 0.036 0.000 1.071 109 M CA 2.670 58.015 55.300 0.075 0.000 1.096 109 M CB -1.193 31.460 32.600 0.089 0.000 1.330 109 M HN 0.642 nan 8.290 nan 0.000 0.403 110 T N -1.092 113.483 114.554 0.035 0.000 2.684 110 T HA -0.137 4.210 4.350 -0.004 0.000 0.267 110 T C 1.474 176.176 174.700 0.002 0.000 1.036 110 T CA 1.842 63.954 62.100 0.021 0.000 1.148 110 T CB -0.792 68.095 68.868 0.031 0.000 0.863 110 T HN 0.297 nan 8.240 nan 0.000 0.436 111 N N 1.195 119.896 118.700 0.002 0.000 2.289 111 N HA 0.090 4.827 4.740 -0.004 0.000 0.184 111 N C 1.616 177.091 175.510 -0.058 0.000 1.016 111 N CA 0.607 53.639 53.050 -0.030 0.000 0.872 111 N CB -0.485 37.979 38.487 -0.038 0.000 0.973 111 N HN 0.405 nan 8.380 nan 0.000 0.433 112 L N -1.737 119.456 121.223 -0.050 0.000 2.446 112 L HA 0.164 4.502 4.340 -0.004 0.000 0.219 112 L C 1.440 178.272 176.870 -0.064 0.000 1.116 112 L CA 0.617 55.411 54.840 -0.076 0.000 0.844 112 L CB 0.028 42.060 42.059 -0.044 0.000 0.970 112 L HN 0.353 nan 8.230 nan 0.000 0.457 113 G N 0.037 108.816 108.800 -0.035 0.000 2.316 113 G HA2 -0.210 3.747 3.960 -0.004 0.000 0.203 113 G HA3 -0.210 3.747 3.960 -0.004 0.000 0.203 113 G C 0.216 175.110 174.900 -0.009 0.000 0.999 113 G CA -0.049 45.034 45.100 -0.028 0.000 0.649 113 G HN 0.485 nan 8.290 nan 0.000 0.489 114 E N 2.158 122.360 120.200 0.004 0.000 2.104 114 E HA 0.464 4.812 4.350 -0.004 0.000 0.278 114 E C -0.356 176.253 176.600 0.014 0.000 1.127 114 E CA -0.345 56.063 56.400 0.013 0.000 0.897 114 E CB 0.754 30.471 29.700 0.027 0.000 1.043 114 E HN 0.047 nan 8.360 nan 0.000 0.410 115 K N 2.547 122.952 120.400 0.008 0.000 2.322 115 K HA 0.419 4.737 4.320 -0.004 0.000 0.283 115 K C 0.185 176.791 176.600 0.010 0.000 1.042 115 K CA -0.098 56.194 56.287 0.008 0.000 0.958 115 K CB 1.060 33.563 32.500 0.004 0.000 0.984 115 K HN 0.542 nan 8.250 nan 0.000 0.473 116 L N 0.591 121.821 121.223 0.011 0.000 2.250 116 L HA 0.710 5.047 4.340 -0.004 0.000 0.252 116 L C 0.351 177.225 176.870 0.008 0.000 1.054 116 L CA -0.963 53.883 54.840 0.010 0.000 0.856 116 L CB 1.450 43.517 42.059 0.013 0.000 1.443 116 L HN 0.595 nan 8.230 nan 0.000 0.427 117 T N -1.018 113.540 114.554 0.006 0.000 2.952 117 T HA 0.432 4.779 4.350 -0.004 0.000 0.286 117 T C 0.620 175.322 174.700 0.004 0.000 1.024 117 T CA 0.415 62.517 62.100 0.004 0.000 1.029 117 T CB 1.184 70.053 68.868 0.002 0.000 1.094 117 T HN 0.794 nan 8.240 nan 0.000 0.515 118 D N 1.501 121.903 120.400 0.003 0.000 2.103 118 D HA -0.105 4.532 4.640 -0.004 0.000 0.190 118 D C 2.412 178.713 176.300 0.001 0.000 0.997 118 D CA 2.003 56.004 54.000 0.002 0.000 0.833 118 D CB -0.257 40.544 40.800 0.002 0.000 0.961 118 D HN 0.776 nan 8.370 nan 0.000 0.447 119 E N 0.601 120.801 120.200 0.000 0.000 2.118 119 E HA -0.199 4.148 4.350 -0.004 0.000 0.195 119 E C 2.089 178.688 176.600 -0.002 0.000 0.992 119 E CA 2.101 58.500 56.400 -0.001 0.000 0.804 119 E CB -1.582 nan 29.700 nan 0.000 0.741 119 E HN 0.565 nan 8.360 nan 0.000 0.458 120 E N 0.396 120.596 120.200 -0.000 0.000 2.085 120 E HA -0.076 4.272 4.350 -0.004 0.000 0.194 120 E C 2.590 179.190 176.600 -0.000 0.000 0.994 120 E CA 2.498 58.897 56.400 -0.000 0.000 0.801 120 E CB -1.405 nan 29.700 nan 0.000 0.743 120 E HN 1.137 nan 8.360 nan 0.000 0.453 121 V N -0.422 119.492 119.914 0.001 0.000 2.358 121 V HA -0.186 3.931 4.120 -0.004 0.000 0.246 121 V C 2.294 178.386 176.094 -0.003 0.000 1.047 121 V CA 2.588 64.888 62.300 -0.000 0.000 1.035 121 V CB -0.477 31.344 31.823 -0.003 0.000 0.658 121 V HN 0.409 nan 8.190 nan 0.000 0.452 122 D N 0.873 121.271 120.400 -0.003 0.000 2.178 122 D HA -0.077 4.561 4.640 -0.004 0.000 0.201 122 D C 2.255 178.552 176.300 -0.005 0.000 0.980 122 D CA 1.773 55.771 54.000 -0.004 0.000 0.842 122 D CB -0.093 40.705 40.800 -0.004 0.000 0.948 122 D HN 0.704 nan 8.370 nan 0.000 0.472 123 E N 0.377 120.573 120.200 -0.006 0.000 2.007 123 E HA -0.205 4.143 4.350 -0.004 0.000 0.194 123 E C 2.149 178.742 176.600 -0.012 0.000 0.999 123 E CA 1.689 58.084 56.400 -0.008 0.000 0.811 123 E CB -1.020 nan 29.700 nan 0.000 0.762 123 E HN 0.403 nan 8.360 nan 0.000 0.450 124 M N -0.683 118.909 119.600 -0.013 0.000 2.082 124 M HA -0.110 4.367 4.480 -0.004 0.000 0.258 124 M C 2.551 178.840 176.300 -0.019 0.000 1.069 124 M CA 1.633 56.920 55.300 -0.021 0.000 1.102 124 M CB -0.436 32.151 32.600 -0.022 0.000 1.336 124 M HN 0.327 nan 8.290 nan 0.000 0.404 125 I N 0.203 120.767 120.570 -0.010 0.000 2.208 125 I HA -0.283 3.885 4.170 -0.004 0.000 0.245 125 I C 2.499 178.615 176.117 -0.001 0.000 1.097 125 I CA 1.724 63.024 61.300 -0.001 0.000 1.363 125 I CB -0.521 37.480 38.000 0.003 0.000 1.051 125 I HN 0.186 nan 8.210 nan 0.000 0.413 126 R N 0.480 120.976 120.500 -0.005 0.000 2.073 126 R HA -0.152 4.186 4.340 -0.004 0.000 0.234 126 R C 1.408 177.702 176.300 -0.009 0.000 1.134 126 R CA 1.477 57.574 56.100 -0.006 0.000 0.952 126 R CB -0.487 29.809 30.300 -0.007 0.000 0.850 126 R HN 0.553 nan 8.270 nan 0.000 0.433 127 E N 0.038 120.228 120.200 -0.015 0.000 2.322 127 E HA 0.111 4.458 4.350 -0.004 0.000 0.195 127 E C 0.411 176.994 176.600 -0.028 0.000 1.198 127 E CA 0.334 56.721 56.400 -0.022 0.000 1.132 127 E CB 0.570 30.254 29.700 -0.026 0.000 1.213 127 E HN 0.311 nan 8.360 nan 0.000 0.450 128 A N 0.925 123.734 122.820 -0.018 0.000 1.570 128 A HA 0.013 4.331 4.320 -0.004 0.000 0.212 128 A C 0.402 177.991 177.584 0.009 0.000 1.855 128 A CA -0.024 52.004 52.037 -0.015 0.000 1.415 128 A CB -0.039 18.951 19.000 -0.016 0.000 1.376 128 A HN 0.240 nan 8.150 nan 0.000 0.370 129 D N 1.426 121.836 120.400 0.017 0.000 2.483 129 D HA 0.171 4.808 4.640 -0.004 0.000 0.261 129 D C 1.070 177.381 176.300 0.018 0.000 1.318 129 D CA 0.245 54.261 54.000 0.027 0.000 1.201 129 D CB -0.376 40.435 40.800 0.019 0.000 1.127 129 D HN 0.426 nan 8.370 nan 0.000 0.519 130 I N 1.603 122.186 120.570 0.023 0.000 2.163 130 I HA -0.221 3.946 4.170 -0.004 0.000 0.240 130 I C 1.923 178.051 176.117 0.018 0.000 1.081 130 I CA 0.811 62.121 61.300 0.016 0.000 1.353 130 I CB -0.313 37.696 38.000 0.016 0.000 1.054 130 I HN 0.359 nan 8.210 nan 0.000 0.407 131 D N 1.473 121.889 120.400 0.027 0.000 2.271 131 D HA -0.153 4.484 4.640 -0.004 0.000 0.207 131 D C 1.622 177.928 176.300 0.010 0.000 0.983 131 D CA 1.096 55.111 54.000 0.024 0.000 0.878 131 D CB -0.798 40.025 40.800 0.038 0.000 0.920 131 D HN 0.459 nan 8.370 nan 0.000 0.479 132 G N 1.139 109.943 108.800 0.007 0.000 2.198 132 G HA2 -0.265 3.693 3.960 -0.004 0.000 0.257 132 G HA3 -0.265 3.693 3.960 -0.004 0.000 0.257 132 G C 0.209 175.102 174.900 -0.012 0.000 1.042 132 G CA 0.528 45.627 45.100 -0.002 0.000 0.791 132 G HN 0.597 nan 8.290 nan 0.000 0.502 133 D N -0.968 119.419 120.400 -0.021 0.000 2.368 133 D HA 0.388 5.025 4.640 -0.004 0.000 0.218 133 D C 1.706 177.975 176.300 -0.052 0.000 1.112 133 D CA 0.207 54.178 54.000 -0.047 0.000 0.834 133 D CB -0.422 40.328 40.800 -0.082 0.000 0.953 133 D HN 1.456 nan 8.370 nan 0.000 0.505 134 G N 0.365 109.148 108.800 -0.028 0.000 2.168 134 G HA2 -0.309 3.649 3.960 -0.004 0.000 0.257 134 G HA3 -0.309 3.649 3.960 -0.004 0.000 0.257 134 G C -0.184 174.704 174.900 -0.020 0.000 0.997 134 G CA 0.336 45.423 45.100 -0.021 0.000 0.708 134 G HN 0.510 nan 8.290 nan 0.000 0.520 135 Q N -0.911 118.877 119.800 -0.020 0.000 2.323 135 Q HA 0.598 4.935 4.340 -0.004 0.000 0.271 135 Q C -0.696 175.364 176.000 0.101 0.000 1.048 135 Q CA -0.976 54.833 55.803 0.009 0.000 0.792 135 Q CB 3.201 31.859 28.738 -0.134 0.000 1.280 135 Q HN 0.126 nan 8.270 nan 0.000 0.441 136 V N 3.429 123.440 119.914 0.162 0.000 2.364 136 V HA 0.188 4.306 4.120 -0.004 0.000 0.272 136 V C -0.094 176.221 176.094 0.369 0.000 1.036 136 V CA -0.560 61.867 62.300 0.212 0.000 0.880 136 V CB 0.402 32.327 31.823 0.169 0.000 0.991 136 V HN 0.789 nan 8.190 nan 0.000 0.460 137 N N 3.540 122.466 118.700 0.377 0.000 2.538 137 N HA 0.170 4.908 4.740 -0.004 0.000 0.292 137 N C 0.901 176.560 175.510 0.249 0.000 1.262 137 N CA -0.674 52.611 53.050 0.392 0.000 0.976 137 N CB 0.374 39.056 38.487 0.326 0.000 1.161 137 N HN 0.410 nan 8.380 nan 0.000 0.598 138 Y N -0.639 119.487 120.300 -0.290 0.000 2.151 138 Y HA -0.213 4.335 4.550 -0.003 0.000 0.284 138 Y C 2.152 177.981 175.900 -0.118 0.000 1.166 138 Y CA 2.043 59.760 58.100 -0.639 0.000 1.163 138 Y CB -0.111 37.808 38.460 -0.901 0.000 0.974 138 Y HN 0.621 nan 8.280 nan 0.000 0.511 139 E N 0.629 120.793 120.200 -0.059 0.000 2.051 139 E HA -0.215 4.133 4.350 -0.004 0.000 0.192 139 E C 2.121 178.693 176.600 -0.046 0.000 0.991 139 E CA 1.531 57.895 56.400 -0.059 0.000 0.799 139 E CB -0.219 29.499 29.700 0.029 0.000 0.748 139 E HN 0.623 nan 8.360 nan 0.000 0.449 140 E N -0.331 119.890 120.200 0.036 0.000 2.033 140 E HA -0.187 4.160 4.350 -0.004 0.000 0.199 140 E C 1.975 178.603 176.600 0.047 0.000 1.011 140 E CA 1.525 57.959 56.400 0.056 0.000 0.815 140 E CB -0.457 29.314 29.700 0.118 0.000 0.755 140 E HN 0.242 nan 8.360 nan 0.000 0.451 141 F N 0.297 120.202 119.950 -0.075 0.000 2.065 141 F HA -0.305 4.221 4.527 -0.003 0.000 0.298 141 F C 2.044 177.736 175.800 -0.179 0.000 1.112 141 F CA 1.643 59.585 58.000 -0.096 0.000 1.212 141 F CB -0.397 38.634 39.000 0.052 0.000 0.975 141 F HN -0.096 nan 8.300 nan 0.000 0.476 142 V N -0.077 119.766 119.914 -0.117 0.000 2.255 142 V HA -0.342 3.776 4.120 -0.004 0.000 0.247 142 V C 2.261 178.248 176.094 -0.179 0.000 1.051 142 V CA 2.155 64.321 62.300 -0.224 0.000 1.018 142 V CB -0.899 30.724 31.823 -0.333 0.000 0.641 142 V HN 0.310 nan 8.190 nan 0.000 0.445 143 Q N -0.310 119.412 119.800 -0.131 0.000 2.439 143 Q HA -0.120 4.217 4.340 -0.004 0.000 0.211 143 Q C 1.726 177.662 176.000 -0.108 0.000 0.978 143 Q CA 1.510 57.256 55.803 -0.094 0.000 0.897 143 Q CB -0.341 28.362 28.738 -0.059 0.000 0.956 143 Q HN 0.920 nan 8.270 nan 0.000 0.483 144 M N -4.148 115.359 119.600 -0.155 0.000 2.306 144 M HA 0.308 4.785 4.480 -0.004 0.000 0.292 144 M C 0.685 176.840 176.300 -0.242 0.000 1.018 144 M CA 0.141 55.343 55.300 -0.164 0.000 1.007 144 M CB 0.463 32.982 32.600 -0.136 0.000 1.510 144 M HN -0.152 nan 8.290 nan 0.000 0.537 145 M N 0.897 120.308 119.600 -0.316 0.000 2.249 145 M HA 0.257 4.734 4.480 -0.004 0.000 0.204 145 M C 1.044 177.226 176.300 -0.198 0.000 1.433 145 M CA 0.719 55.793 55.300 -0.376 0.000 1.388 145 M CB -0.505 31.786 32.600 -0.515 0.000 0.898 145 M HN 0.402 nan 8.290 nan 0.000 0.666 146 T N 0.000 114.475 114.554 -0.132 0.000 3.816 146 T HA 0.000 4.347 4.350 -0.004 0.000 0.228 146 T CA 0.000 62.062 62.100 -0.063 0.000 1.349 146 T CB 0.000 68.863 68.868 -0.009 0.000 0.612 146 T HN 0.000 nan 8.240 nan 0.000 0.658