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 2apq_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGXXXXXXXX XXXXXXYVPV AXXFDASV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.605 176.600 0.009 0.000 0.988 1 K CA 0.000 56.292 56.287 0.008 0.000 0.838 1 K CB 0.000 32.505 32.500 0.008 0.000 1.064 2 E N 0.959 121.166 120.200 0.012 0.000 2.381 2 E HA 0.184 4.534 4.350 -0.000 0.000 0.286 2 E C -1.364 175.249 176.600 0.021 0.000 0.960 2 E CA -0.551 55.858 56.400 0.016 0.000 0.793 2 E CB 1.711 31.420 29.700 0.014 0.000 1.225 2 E HN 0.621 nan 8.360 nan 0.000 0.420 3 T N 0.443 115.012 114.554 0.025 0.000 2.860 3 T HA 0.382 4.732 4.350 -0.000 0.000 0.299 3 T C 1.241 175.966 174.700 0.041 0.000 1.045 3 T CA 0.182 62.298 62.100 0.028 0.000 1.071 3 T CB 1.472 70.355 68.868 0.025 0.000 0.985 3 T HN 0.531 nan 8.240 nan 0.000 0.537 4 A N 1.875 124.720 122.820 0.041 0.000 1.902 4 A HA 0.194 4.513 4.320 -0.000 0.000 0.217 4 A C 2.680 180.321 177.584 0.094 0.000 1.181 4 A CA 1.726 53.801 52.037 0.063 0.000 0.623 4 A CB -1.522 17.505 19.000 0.044 0.000 0.818 4 A HN 1.280 nan 8.150 nan 0.000 0.443 5 A N -0.095 122.759 122.820 0.057 0.000 1.908 5 A HA 0.121 4.441 4.320 -0.000 0.000 0.218 5 A C 2.495 180.158 177.584 0.131 0.000 1.181 5 A CA 2.196 54.272 52.037 0.064 0.000 0.627 5 A CB -0.979 18.026 19.000 0.009 0.000 0.818 5 A HN 1.057 nan 8.150 nan 0.000 0.445 6 A N -0.327 122.547 122.820 0.089 0.000 1.930 6 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 6 A C 2.124 179.759 177.584 0.085 0.000 1.175 6 A CA 1.922 54.008 52.037 0.081 0.000 0.627 6 A CB -0.416 18.612 19.000 0.047 0.000 0.815 6 A HN 0.573 nan 8.150 nan 0.000 0.443 7 K N -1.403 119.048 120.400 0.085 0.000 2.097 7 K HA -0.150 4.170 4.320 -0.000 0.000 0.205 7 K C 1.777 178.419 176.600 0.069 0.000 1.050 7 K CA 1.547 57.866 56.287 0.054 0.000 0.938 7 K CB -0.349 32.182 32.500 0.052 0.000 0.718 7 K HN 0.378 nan 8.250 nan 0.000 0.442 8 F N 2.276 122.253 119.950 0.045 0.000 2.126 8 F HA -0.179 4.348 4.527 -0.000 0.000 0.299 8 F C 1.736 177.592 175.800 0.094 0.000 1.096 8 F CA 1.865 59.945 58.000 0.133 0.000 1.255 8 F CB -0.044 39.034 39.000 0.129 0.000 0.997 8 F HN 0.144 nan 8.300 nan 0.000 0.479 9 E N -0.080 120.256 120.200 0.228 0.000 2.051 9 E HA -0.263 4.087 4.350 -0.000 0.000 0.192 9 E C 2.332 178.913 176.600 -0.032 0.000 0.991 9 E CA 1.326 57.798 56.400 0.120 0.000 0.799 9 E CB -0.318 29.469 29.700 0.146 0.000 0.748 9 E HN 0.390 nan 8.360 nan 0.000 0.449 10 R N 0.966 121.441 120.500 -0.043 0.000 2.081 10 R HA -0.183 4.157 4.340 -0.000 0.000 0.235 10 R C 2.151 178.359 176.300 -0.153 0.000 1.131 10 R CA 1.682 57.741 56.100 -0.068 0.000 0.960 10 R CB 0.045 30.314 30.300 -0.052 0.000 0.856 10 R HN 0.209 nan 8.270 nan 0.000 0.436 11 Q N -1.519 118.064 119.800 -0.362 0.000 2.245 11 Q HA -0.080 4.260 4.340 -0.000 0.000 0.201 11 Q C 1.038 176.387 176.000 -1.085 0.000 0.955 11 Q CA 0.850 56.217 55.803 -0.727 0.000 0.870 11 Q CB 0.394 28.525 28.738 -1.012 0.000 0.945 11 Q HN 0.595 nan 8.270 nan 0.000 0.461 12 H N -1.947 116.785 119.070 -0.563 0.000 3.241 12 H HA 0.243 4.799 4.556 -0.000 0.000 0.260 12 H C 0.111 175.247 175.328 -0.321 0.000 1.084 12 H CA -0.006 55.620 56.048 -0.703 0.000 1.203 12 H CB 0.873 29.969 29.762 -1.111 0.000 1.524 12 H HN 0.092 nan 8.280 nan 0.000 0.521 13 M N 1.534 121.104 119.600 -0.049 0.000 2.157 13 M HA 0.192 4.671 4.480 -0.000 0.000 0.354 13 M C -0.423 175.928 176.300 0.084 0.000 1.170 13 M CA -0.253 55.078 55.300 0.050 0.000 1.060 13 M CB 1.292 33.935 32.600 0.071 0.000 1.615 13 M HN -0.031 nan 8.290 nan 0.000 0.460 14 D N 1.270 121.683 120.400 0.021 0.000 2.468 14 D HA 0.306 4.946 4.640 -0.000 0.000 0.272 14 D C 0.004 176.314 176.300 0.016 0.000 1.221 14 D CA -0.037 53.945 54.000 -0.030 0.000 0.860 14 D CB 0.727 41.451 40.800 -0.128 0.000 1.190 14 D HN 0.422 nan 8.370 nan 0.000 0.509 15 S N -0.228 115.500 115.700 0.047 0.000 2.607 15 S HA -0.019 4.451 4.470 -0.000 0.000 0.224 15 S C 1.720 176.365 174.600 0.075 0.000 0.969 15 S CA 0.041 58.282 58.200 0.070 0.000 0.927 15 S CB 0.285 63.520 63.200 0.059 0.000 0.772 15 S HN 0.289 nan 8.310 nan 0.000 0.533 16 S N 1.325 117.069 115.700 0.074 0.000 2.478 16 S HA 0.057 4.526 4.470 -0.000 0.000 0.222 16 S C 1.059 175.710 174.600 0.084 0.000 1.008 16 S CA 0.483 58.720 58.200 0.063 0.000 0.928 16 S CB 0.213 63.435 63.200 0.036 0.000 0.781 16 S HN 0.775 nan 8.310 nan 0.000 0.518 17 T N -0.955 113.689 114.554 0.151 0.000 2.906 17 T HA 0.455 4.805 4.350 -0.000 0.000 0.295 17 T C 0.810 175.580 174.700 0.116 0.000 1.061 17 T CA -0.285 61.890 62.100 0.125 0.000 1.000 17 T CB 1.842 70.799 68.868 0.148 0.000 1.103 17 T HN -0.024 nan 8.240 nan 0.000 0.486 18 S N 0.470 116.152 115.700 -0.031 0.000 2.496 18 S HA 0.527 4.997 4.470 -0.000 0.000 0.224 18 S C 0.827 175.224 174.600 -0.337 0.000 0.996 18 S CA 0.117 58.268 58.200 -0.082 0.000 0.927 18 S CB -0.423 62.740 63.200 -0.061 0.000 0.774 18 S HN 1.568 nan 8.310 nan 0.000 0.524 19 A N 0.056 122.501 122.820 -0.625 0.000 2.567 19 A HA 0.746 5.066 4.320 -0.000 0.000 0.291 19 A C -0.678 176.418 177.584 -0.812 0.000 1.048 19 A CA -0.543 50.927 52.037 -0.946 0.000 0.661 19 A CB 0.041 18.782 19.000 -0.431 0.000 1.288 19 A HN 1.028 nan 8.150 nan 0.000 0.424 20 A N 0.599 122.933 122.820 -0.810 0.000 2.520 20 A HA 0.482 4.801 4.320 -0.000 0.000 0.245 20 A C 1.300 178.731 177.584 -0.255 0.000 1.072 20 A CA 0.592 52.240 52.037 -0.648 0.000 0.761 20 A CB -0.277 18.316 19.000 -0.678 0.000 1.004 20 A HN 2.065 nan 8.150 nan 0.000 0.499 21 S N 1.169 116.818 115.700 -0.084 0.000 2.501 21 S HA 0.244 4.713 4.470 -0.000 0.000 0.220 21 S C 0.716 175.312 174.600 -0.006 0.000 0.997 21 S CA 0.568 58.746 58.200 -0.037 0.000 0.919 21 S CB -0.427 62.774 63.200 0.002 0.000 0.778 21 S HN 1.872 nan 8.310 nan 0.000 0.523 22 S N 0.465 116.182 115.700 0.029 0.000 2.625 22 S HA 0.493 4.963 4.470 -0.000 0.000 0.271 22 S C 0.510 175.150 174.600 0.067 0.000 1.161 22 S CA -0.019 58.204 58.200 0.039 0.000 0.820 22 S CB 0.939 64.165 63.200 0.044 0.000 1.137 22 S HN 0.412 nan 8.310 nan 0.000 0.470 23 S N 0.473 116.206 115.700 0.056 0.000 2.547 23 S HA -0.035 4.435 4.470 -0.000 0.000 0.235 23 S C 1.005 175.662 174.600 0.096 0.000 0.980 23 S CA 1.243 59.486 58.200 0.071 0.000 0.941 23 S CB -0.831 62.400 63.200 0.051 0.000 0.763 23 S HN 0.729 nan 8.310 nan 0.000 0.532 24 N N 0.210 118.964 118.700 0.091 0.000 2.336 24 N HA 0.103 4.843 4.740 -0.000 0.000 0.189 24 N C 0.958 176.520 175.510 0.086 0.000 1.113 24 N CA -0.117 52.980 53.050 0.079 0.000 0.858 24 N CB -0.475 38.038 38.487 0.043 0.000 0.970 24 N HN 0.541 nan 8.380 nan 0.000 0.471 25 Y N 0.253 120.546 120.300 -0.011 0.000 2.081 25 Y HA -0.359 4.191 4.550 -0.000 0.000 0.280 25 Y C 2.123 177.980 175.900 -0.072 0.000 1.163 25 Y CA 1.895 59.967 58.100 -0.048 0.000 1.135 25 Y CB -0.602 37.838 38.460 -0.032 0.000 0.970 25 Y HN 0.154 nan 8.280 nan 0.000 0.498 26 c N 0.834 119.524 118.600 0.149 0.000 2.429 26 c HA -0.179 4.390 4.570 -0.000 0.000 0.277 26 c C 2.506 176.541 174.090 -0.093 0.000 1.262 26 c CA 1.234 57.575 56.329 0.021 0.000 1.733 26 c CB -1.386 41.218 42.510 0.156 0.000 2.010 26 c HN 0.647 nan 8.230 nan 0.000 0.483 27 N N 0.823 119.554 118.700 0.053 0.000 2.104 27 N HA -0.159 4.580 4.740 -0.000 0.000 0.190 27 N C 1.774 177.260 175.510 -0.040 0.000 1.024 27 N CA 1.433 54.537 53.050 0.091 0.000 0.853 27 N CB -0.526 38.022 38.487 0.101 0.000 1.008 27 N HN 0.672 nan 8.380 nan 0.000 0.424 28 Q N -0.413 119.312 119.800 -0.126 0.000 2.049 28 Q HA 0.065 4.405 4.340 -0.000 0.000 0.198 28 Q C 1.992 177.823 176.000 -0.282 0.000 0.971 28 Q CA 0.929 56.622 55.803 -0.183 0.000 0.833 28 Q CB -0.005 28.611 28.738 -0.203 0.000 0.896 28 Q HN 0.285 nan 8.270 nan 0.000 0.434 29 M N -0.253 119.056 119.600 -0.484 0.000 2.156 29 M HA -0.064 4.416 4.480 -0.000 0.000 0.264 29 M C 2.088 178.195 176.300 -0.320 0.000 1.067 29 M CA 1.167 56.084 55.300 -0.638 0.000 1.131 29 M CB -0.537 31.245 32.600 -1.364 0.000 1.368 29 M HN 0.307 nan 8.290 nan 0.000 0.416 30 M N -0.258 119.201 119.600 -0.235 0.000 2.149 30 M HA -0.179 4.301 4.480 -0.000 0.000 0.261 30 M C 2.295 178.546 176.300 -0.083 0.000 1.064 30 M CA 1.519 56.716 55.300 -0.172 0.000 1.102 30 M CB -1.480 30.802 32.600 -0.529 0.000 1.369 30 M HN 0.237 nan 8.290 nan 0.000 0.408 31 K N 0.676 121.031 120.400 -0.075 0.000 2.007 31 K HA -0.066 4.254 4.320 -0.000 0.000 0.206 31 K C 2.197 178.764 176.600 -0.054 0.000 1.047 31 K CA 1.780 58.048 56.287 -0.032 0.000 0.937 31 K CB -0.782 31.701 32.500 -0.027 0.000 0.718 31 K HN 0.649 nan 8.250 nan 0.000 0.438 32 S N 0.092 115.732 115.700 -0.100 0.000 2.447 32 S HA -0.004 4.466 4.470 -0.000 0.000 0.233 32 S C 1.748 176.299 174.600 -0.081 0.000 1.006 32 S CA 0.553 58.694 58.200 -0.098 0.000 0.957 32 S CB -0.308 62.808 63.200 -0.139 0.000 0.773 32 S HN 0.350 nan 8.310 nan 0.000 0.507 33 R N 1.812 122.267 120.500 -0.074 0.000 2.356 33 R HA 0.264 4.604 4.340 -0.000 0.000 0.234 33 R C -0.154 176.127 176.300 -0.032 0.000 0.929 33 R CA 0.314 56.392 56.100 -0.038 0.000 1.084 33 R CB -1.623 28.692 30.300 0.025 0.000 1.105 33 R HN 0.734 nan 8.270 nan 0.000 0.515 34 N N -0.086 118.599 118.700 -0.025 0.000 2.776 34 N HA -0.169 4.570 4.740 -0.000 0.000 0.250 34 N C 0.078 175.586 175.510 -0.004 0.000 1.112 34 N CA 0.338 53.382 53.050 -0.009 0.000 0.733 34 N CB -1.421 37.059 38.487 -0.012 0.000 1.097 34 N HN 0.202 nan 8.380 nan 0.000 0.558 35 L N -0.138 121.081 121.223 -0.006 0.000 2.628 35 L HA 0.154 4.494 4.340 -0.000 0.000 0.229 35 L C 1.495 178.403 176.870 0.064 0.000 1.137 35 L CA 0.978 55.814 54.840 -0.006 0.000 0.909 35 L CB -0.042 41.979 42.059 -0.062 0.000 1.137 35 L HN 0.413 nan 8.230 nan 0.000 0.470 36 T N -6.406 108.206 114.554 0.097 0.000 3.231 36 T HA 0.087 4.436 4.350 -0.000 0.000 0.292 36 T C 1.329 176.170 174.700 0.235 0.000 1.001 36 T CA -0.371 61.842 62.100 0.188 0.000 0.920 36 T CB 0.461 69.451 68.868 0.203 0.000 1.140 36 T HN -0.130 nan 8.240 nan 0.000 0.525 37 K N 2.029 122.518 120.400 0.148 0.000 1.973 37 K HA -0.013 4.306 4.320 -0.000 0.000 0.212 37 K C 1.524 178.256 176.600 0.219 0.000 1.047 37 K CA 1.843 58.218 56.287 0.148 0.000 0.937 37 K CB -0.567 31.973 32.500 0.067 0.000 0.721 37 K HN 0.599 nan 8.250 nan 0.000 0.440 38 D N -0.946 119.479 120.400 0.041 0.000 2.423 38 D HA 0.059 4.699 4.640 -0.000 0.000 0.208 38 D C 0.619 176.494 176.300 -0.708 0.000 1.068 38 D CA 0.198 54.095 54.000 -0.172 0.000 0.860 38 D CB 0.560 41.288 40.800 -0.119 0.000 0.992 38 D HN 0.249 nan 8.370 nan 0.000 0.504 39 R N -1.060 119.176 120.500 -0.440 0.000 2.716 39 R HA 0.518 4.858 4.340 -0.000 0.000 0.271 39 R C -1.311 175.001 176.300 0.019 0.000 1.028 39 R CA -0.959 54.877 56.100 -0.440 0.000 0.883 39 R CB -0.569 29.565 30.300 -0.276 0.000 1.250 39 R HN 0.036 nan 8.270 nan 0.000 0.465 40 c N 2.028 120.700 118.600 0.120 0.000 2.442 40 c HA 0.475 5.045 4.570 -0.000 0.000 0.362 40 c C 0.714 174.893 174.090 0.148 0.000 1.242 40 c CA -0.477 55.966 56.329 0.190 0.000 1.741 40 c CB -0.743 41.841 42.510 0.125 0.000 2.378 40 c HN 0.924 nan 8.230 nan 0.000 0.549 41 K N 4.705 125.213 120.400 0.180 0.000 2.436 41 K HA 0.047 4.367 4.320 -0.000 0.000 0.282 41 K C -1.525 175.209 176.600 0.223 0.000 1.044 41 K CA -0.659 55.706 56.287 0.130 0.000 1.028 41 K CB 0.714 33.246 32.500 0.052 0.000 0.919 41 K HN 0.369 nan 8.250 nan 0.000 0.474 42 P HA -0.102 nan 4.420 nan 0.000 0.216 42 P C -0.569 176.846 177.300 0.191 0.000 1.153 42 P CA 0.575 63.757 63.100 0.137 0.000 0.844 42 P CB 0.348 32.088 31.700 0.067 0.000 0.787 43 V N -0.687 119.304 119.914 0.128 0.000 2.686 43 V HA 0.540 4.660 4.120 -0.000 0.000 0.306 43 V C -0.765 175.332 176.094 0.007 0.000 1.065 43 V CA -0.568 61.786 62.300 0.090 0.000 0.894 43 V CB 1.919 33.784 31.823 0.069 0.000 1.004 43 V HN -0.040 nan 8.190 nan 0.000 0.424 44 N N 1.191 119.849 118.700 -0.071 0.000 2.446 44 N HA 0.599 5.339 4.740 -0.000 0.000 0.272 44 N C -1.310 173.987 175.510 -0.355 0.000 1.127 44 N CA -0.275 52.629 53.050 -0.243 0.000 0.896 44 N CB 2.465 40.710 38.487 -0.405 0.000 1.658 44 N HN 0.634 nan 8.380 nan 0.000 0.483 45 T N 2.280 116.515 114.554 -0.532 0.000 2.807 45 T HA 0.534 4.884 4.350 -0.000 0.000 0.279 45 T C -1.015 173.251 174.700 -0.723 0.000 0.993 45 T CA -0.201 61.533 62.100 -0.609 0.000 0.970 45 T CB 0.238 68.526 68.868 -0.967 0.000 0.950 45 T HN 0.243 nan 8.240 nan 0.000 0.441 46 F N 1.635 121.448 119.950 -0.228 0.000 2.421 46 F HA 0.579 5.105 4.527 -0.001 0.000 0.337 46 F C 0.088 175.718 175.800 -0.284 0.000 1.105 46 F CA -1.003 56.856 58.000 -0.235 0.000 1.049 46 F CB 1.409 40.331 39.000 -0.129 0.000 1.139 46 F HN 0.169 nan 8.300 nan 0.000 0.479 47 V N 3.282 123.153 119.914 -0.071 0.000 2.384 47 V HA 0.210 4.330 4.120 -0.000 0.000 0.287 47 V C -0.077 175.955 176.094 -0.103 0.000 1.020 47 V CA -0.855 61.428 62.300 -0.028 0.000 0.850 47 V CB 0.933 32.821 31.823 0.108 0.000 0.987 47 V HN 0.653 nan 8.190 nan 0.000 0.436 48 H N 4.609 123.728 119.070 0.081 0.000 2.680 48 H HA 0.440 4.996 4.556 -0.000 0.000 0.224 48 H C -0.207 175.152 175.328 0.051 0.000 1.866 48 H CA -0.086 55.994 56.048 0.053 0.000 1.302 48 H CB 0.275 30.039 29.762 0.004 0.000 1.709 48 H HN 0.644 nan 8.280 nan 0.000 0.537 49 E N 0.583 120.858 120.200 0.125 0.000 2.456 49 E HA 0.176 4.526 4.350 -0.000 0.000 0.276 49 E C -0.109 176.543 176.600 0.087 0.000 0.981 49 E CA -0.805 55.656 56.400 0.102 0.000 0.814 49 E CB 1.596 31.354 29.700 0.097 0.000 1.382 49 E HN 0.363 nan 8.360 nan 0.000 0.459 50 S N 0.095 115.839 115.700 0.073 0.000 2.573 50 S HA 0.013 4.483 4.470 -0.000 0.000 0.277 50 S C 1.257 175.901 174.600 0.075 0.000 1.346 50 S CA -0.482 57.757 58.200 0.065 0.000 1.034 50 S CB 0.549 63.780 63.200 0.051 0.000 0.879 50 S HN 0.552 nan 8.310 nan 0.000 0.528 51 L N 2.617 123.883 121.223 0.072 0.000 2.043 51 L HA -0.049 4.291 4.340 -0.000 0.000 0.212 51 L C 2.623 179.531 176.870 0.063 0.000 1.075 51 L CA 2.513 57.402 54.840 0.083 0.000 0.752 51 L CB -1.596 40.507 42.059 0.073 0.000 0.891 51 L HN 0.966 nan 8.230 nan 0.000 0.432 52 A N -0.858 121.989 122.820 0.045 0.000 1.883 52 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 52 A C 2.020 179.621 177.584 0.027 0.000 1.186 52 A CA 2.050 54.104 52.037 0.030 0.000 0.624 52 A CB -0.955 18.061 19.000 0.026 0.000 0.822 52 A HN 0.539 nan 8.150 nan 0.000 0.444 53 D N -0.529 119.896 120.400 0.041 0.000 2.117 53 D HA -0.094 4.546 4.640 -0.000 0.000 0.197 53 D C 2.032 178.355 176.300 0.038 0.000 0.987 53 D CA 1.408 55.432 54.000 0.041 0.000 0.829 53 D CB -0.316 40.517 40.800 0.054 0.000 0.961 53 D HN 0.228 nan 8.370 nan 0.000 0.460 54 V N 0.555 120.508 119.914 0.065 0.000 2.379 54 V HA -0.208 3.912 4.120 -0.000 0.000 0.245 54 V C 2.359 178.453 176.094 -0.001 0.000 1.044 54 V CA 1.413 63.763 62.300 0.083 0.000 1.036 54 V CB -0.518 31.423 31.823 0.198 0.000 0.664 54 V HN 0.187 nan 8.190 nan 0.000 0.453 55 Q N 0.079 119.870 119.800 -0.015 0.000 2.181 55 Q HA -0.177 4.163 4.340 -0.000 0.000 0.205 55 Q C 2.315 178.252 176.000 -0.106 0.000 0.980 55 Q CA 1.670 57.422 55.803 -0.086 0.000 0.862 55 Q CB -0.408 28.299 28.738 -0.052 0.000 0.905 55 Q HN 0.679 nan 8.270 nan 0.000 0.429 56 A N 0.272 123.052 122.820 -0.067 0.000 2.067 56 A HA -0.088 4.231 4.320 -0.000 0.000 0.219 56 A C 2.224 179.731 177.584 -0.129 0.000 1.158 56 A CA 0.800 52.792 52.037 -0.075 0.000 0.661 56 A CB -0.367 18.614 19.000 -0.032 0.000 0.801 56 A HN 0.210 nan 8.150 nan 0.000 0.452 57 V N -0.785 119.051 119.914 -0.131 0.000 2.568 57 V HA -0.329 3.791 4.120 -0.000 0.000 0.253 57 V C 2.369 178.317 176.094 -0.243 0.000 1.072 57 V CA 1.882 64.085 62.300 -0.161 0.000 1.084 57 V CB -1.228 30.536 31.823 -0.098 0.000 0.676 57 V HN 0.715 nan 8.190 nan 0.000 0.469 58 c N 0.746 119.144 118.600 -0.336 0.000 2.430 58 c HA -0.044 4.526 4.570 -0.000 0.000 0.288 58 c C 2.457 176.106 174.090 -0.734 0.000 1.448 58 c CA 1.148 57.099 56.329 -0.631 0.000 1.784 58 c CB -1.496 40.725 42.510 -0.481 0.000 1.776 58 c HN 0.737 nan 8.230 nan 0.000 0.547 59 S N -1.404 114.070 115.700 -0.377 0.000 2.664 59 S HA 0.242 4.712 4.470 -0.000 0.000 0.245 59 S C 0.332 174.848 174.600 -0.139 0.000 1.019 59 S CA -0.421 57.643 58.200 -0.226 0.000 0.996 59 S CB -0.014 63.123 63.200 -0.104 0.000 0.878 59 S HN 0.702 nan 8.310 nan 0.000 0.493 60 Q N 1.013 120.686 119.800 -0.212 0.000 3.065 60 Q HA 0.441 4.781 4.340 -0.000 0.000 0.207 60 Q C -0.601 175.375 176.000 -0.041 0.000 1.165 60 Q CA -0.802 54.721 55.803 -0.466 0.000 0.371 60 Q CB 0.091 28.226 28.738 -1.005 0.000 5.665 60 Q HN 0.124 nan 8.270 nan 0.000 0.313 61 K N 2.191 122.531 120.400 -0.101 0.000 2.316 61 K HA 0.089 4.408 4.320 -0.000 0.000 0.289 61 K C -0.703 175.899 176.600 0.003 0.000 1.070 61 K CA 0.166 56.523 56.287 0.117 0.000 0.928 61 K CB 0.018 32.609 32.500 0.153 0.000 1.039 61 K HN 0.366 nan 8.250 nan 0.000 0.480 62 N N 3.668 122.309 118.700 -0.098 0.000 2.475 62 N HA 0.180 4.920 4.740 -0.000 0.000 0.267 62 N C -0.707 174.616 175.510 -0.313 0.000 1.169 62 N CA -0.276 52.460 53.050 -0.524 0.000 0.947 62 N CB 0.527 38.797 38.487 -0.360 0.000 1.061 62 N HN 0.345 nan 8.380 nan 0.000 0.466 63 V N 0.406 120.104 119.914 -0.359 0.000 3.130 63 V HA 0.800 4.920 4.120 -0.000 0.000 0.310 63 V C -0.130 175.850 176.094 -0.190 0.000 1.158 63 V CA -1.218 60.959 62.300 -0.204 0.000 1.029 63 V CB 0.975 32.708 31.823 -0.149 0.000 1.057 63 V HN 0.682 nan 8.190 nan 0.000 0.436 64 A N 0.693 123.438 122.820 -0.124 0.000 2.425 64 A HA 0.552 4.872 4.320 -0.000 0.000 0.249 64 A C 0.463 177.991 177.584 -0.093 0.000 1.084 64 A CA -0.030 51.948 52.037 -0.098 0.000 0.781 64 A CB -0.210 18.750 19.000 -0.067 0.000 1.019 64 A HN 1.202 nan 8.150 nan 0.000 0.490 65 c N 1.204 119.756 118.600 -0.079 0.000 2.580 65 c HA 0.298 4.868 4.570 -0.000 0.000 0.371 65 c C 2.261 176.323 174.090 -0.045 0.000 1.308 65 c CA -0.191 56.099 56.329 -0.065 0.000 2.428 65 c CB 0.930 43.409 42.510 -0.052 0.000 2.529 65 c HN 1.026 nan 8.230 nan 0.000 0.657 66 K N 1.994 122.372 120.400 -0.036 0.000 2.074 66 K HA -0.168 4.152 4.320 -0.000 0.000 0.209 66 K C 1.446 178.037 176.600 -0.015 0.000 1.048 66 K CA 2.298 58.573 56.287 -0.021 0.000 0.926 66 K CB -0.829 31.665 32.500 -0.010 0.000 0.713 66 K HN 0.920 nan 8.250 nan 0.000 0.444 67 N N -0.802 117.890 118.700 -0.014 0.000 2.449 67 N HA 0.106 4.846 4.740 -0.000 0.000 0.191 67 N C 1.217 176.720 175.510 -0.012 0.000 1.161 67 N CA 1.164 54.209 53.050 -0.009 0.000 0.863 67 N CB -0.004 38.481 38.487 -0.003 0.000 0.980 67 N HN 0.552 nan 8.380 nan 0.000 0.458 68 G N -0.920 107.868 108.800 -0.019 0.000 2.199 68 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.254 68 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.254 68 G C -0.141 174.745 174.900 -0.023 0.000 0.982 68 G CA 0.185 45.272 45.100 -0.021 0.000 0.632 68 G HN 0.513 nan 8.290 nan 0.000 0.529 69 Q N 0.178 119.965 119.800 -0.022 0.000 2.474 69 Q HA 0.435 4.775 4.340 -0.000 0.000 0.256 69 Q C 1.577 177.555 176.000 -0.037 0.000 1.048 69 Q CA 0.911 56.702 55.803 -0.020 0.000 0.922 69 Q CB 0.463 29.193 28.738 -0.012 0.000 1.288 69 Q HN 0.502 nan 8.270 nan 0.000 0.484 70 T N -2.713 111.821 114.554 -0.032 0.000 3.134 70 T HA 0.042 4.392 4.350 -0.000 0.000 0.260 70 T C 0.464 175.120 174.700 -0.073 0.000 1.027 70 T CA -0.300 61.765 62.100 -0.059 0.000 0.913 70 T CB -0.049 68.793 68.868 -0.043 0.000 1.046 70 T HN 0.613 nan 8.240 nan 0.000 0.553 71 N N 0.499 119.184 118.700 -0.026 0.000 2.320 71 N HA 0.143 4.883 4.740 -0.000 0.000 0.237 71 N C -0.368 175.148 175.510 0.010 0.000 1.129 71 N CA -0.458 52.629 53.050 0.061 0.000 0.854 71 N CB -0.779 37.788 38.487 0.134 0.000 1.083 71 N HN 0.289 nan 8.380 nan 0.000 0.504 72 c N 0.589 119.089 118.600 -0.167 0.000 2.364 72 c HA 0.544 5.114 4.570 -0.000 0.000 0.356 72 c C -0.564 173.254 174.090 -0.452 0.000 1.201 72 c CA -0.351 55.873 56.329 -0.175 0.000 2.227 72 c CB -0.416 42.004 42.510 -0.150 0.000 2.387 72 c HN 0.398 nan 8.230 nan 0.000 0.546 73 Y N 0.727 120.958 120.300 -0.116 0.000 2.421 73 Y HA 0.451 5.001 4.550 -0.000 0.000 0.339 73 Y C -0.005 175.811 175.900 -0.141 0.000 0.996 73 Y CA -0.387 57.644 58.100 -0.116 0.000 1.046 73 Y CB 1.206 39.593 38.460 -0.122 0.000 1.226 73 Y HN 0.614 nan 8.280 nan 0.000 0.445 74 Q N 2.129 121.920 119.800 -0.015 0.000 2.271 74 Q HA 0.468 4.808 4.340 -0.000 0.000 0.258 74 Q C -0.512 175.467 176.000 -0.036 0.000 0.936 74 Q CA -0.852 54.931 55.803 -0.033 0.000 0.909 74 Q CB 1.181 29.893 28.738 -0.044 0.000 1.253 74 Q HN 0.788 nan 8.270 nan 0.000 0.440 75 S N 3.280 118.986 115.700 0.009 0.000 2.549 75 S HA 0.011 4.481 4.470 -0.000 0.000 0.286 75 S C 0.466 175.178 174.600 0.187 0.000 1.314 75 S CA -0.313 57.899 58.200 0.021 0.000 1.062 75 S CB 0.320 63.568 63.200 0.079 0.000 0.865 75 S HN 0.652 nan 8.310 nan 0.000 0.498 76 Y N 2.424 122.817 120.300 0.155 0.000 2.224 76 Y HA -0.005 4.545 4.550 -0.000 0.000 0.289 76 Y C 1.613 177.669 175.900 0.260 0.000 1.146 76 Y CA 0.344 58.539 58.100 0.159 0.000 1.182 76 Y CB -0.931 37.586 38.460 0.095 0.000 0.983 76 Y HN 0.598 nan 8.280 nan 0.000 0.524 77 S N -0.537 115.359 115.700 0.327 0.000 2.651 77 S HA 0.376 4.846 4.470 -0.000 0.000 0.291 77 S C 0.232 174.734 174.600 -0.163 0.000 1.141 77 S CA -0.730 57.547 58.200 0.128 0.000 1.027 77 S CB 1.422 64.675 63.200 0.088 0.000 1.043 77 S HN 0.296 nan 8.310 nan 0.000 0.530 78 T N 0.110 114.433 114.554 -0.384 0.000 2.898 78 T HA 0.551 4.900 4.350 -0.000 0.000 0.301 78 T C -0.200 174.425 174.700 -0.126 0.000 1.049 78 T CA -0.367 61.494 62.100 -0.399 0.000 1.095 78 T CB -0.089 68.600 68.868 -0.297 0.000 0.976 78 T HN 0.497 nan 8.240 nan 0.000 0.539 79 M N 1.693 121.256 119.600 -0.062 0.000 2.572 79 M HA 0.379 4.859 4.480 -0.000 0.000 0.299 79 M C 0.099 176.426 176.300 0.044 0.000 1.205 79 M CA -0.938 54.374 55.300 0.021 0.000 0.876 79 M CB 2.637 35.279 32.600 0.069 0.000 1.728 79 M HN 0.757 nan 8.290 nan 0.000 0.458 80 S N 2.944 118.686 115.700 0.071 0.000 2.481 80 S HA 0.560 5.030 4.470 -0.000 0.000 0.276 80 S C -0.691 174.026 174.600 0.195 0.000 1.247 80 S CA -0.585 57.668 58.200 0.088 0.000 1.053 80 S CB -0.415 62.818 63.200 0.055 0.000 0.925 80 S HN 0.530 nan 8.310 nan 0.000 0.491 81 I N 1.981 122.653 120.570 0.169 0.000 2.934 81 I HA 0.706 4.876 4.170 -0.000 0.000 0.306 81 I C -0.815 175.401 176.117 0.164 0.000 1.110 81 I CA -0.707 60.708 61.300 0.191 0.000 1.019 81 I CB 2.545 40.620 38.000 0.125 0.000 1.227 81 I HN 0.336 nan 8.210 nan 0.000 0.434 82 T N 2.438 117.086 114.554 0.157 0.000 2.809 82 T HA 0.367 4.717 4.350 -0.000 0.000 0.284 82 T C -1.005 173.763 174.700 0.114 0.000 0.992 82 T CA -0.411 61.758 62.100 0.116 0.000 0.957 82 T CB 0.899 69.809 68.868 0.070 0.000 0.942 82 T HN 0.516 nan 8.240 nan 0.000 0.439 83 D N 1.993 122.440 120.400 0.078 0.000 2.264 83 D HA 0.357 4.996 4.640 -0.000 0.000 0.250 83 D C -0.399 175.964 176.300 0.106 0.000 1.113 83 D CA -0.161 53.873 54.000 0.056 0.000 0.871 83 D CB 1.193 42.026 40.800 0.055 0.000 1.167 83 D HN 0.491 nan 8.370 nan 0.000 0.447 84 c N 2.740 121.393 118.600 0.088 0.000 2.379 84 c HA 0.607 5.177 4.570 -0.000 0.000 0.323 84 c C 0.392 174.598 174.090 0.193 0.000 1.262 84 c CA -0.805 55.609 56.329 0.141 0.000 1.581 84 c CB 0.785 43.314 42.510 0.032 0.000 2.221 84 c HN 0.549 nan 8.230 nan 0.000 0.497 85 R N 2.022 122.701 120.500 0.300 0.000 2.533 85 R HA 0.303 4.643 4.340 -0.000 0.000 0.288 85 R C -0.544 175.897 176.300 0.234 0.000 1.039 85 R CA -0.312 55.946 56.100 0.263 0.000 0.909 85 R CB 1.158 31.538 30.300 0.133 0.000 1.195 85 R HN 0.919 nan 8.270 nan 0.000 0.438 86 E N 2.468 122.720 120.200 0.086 0.000 2.465 86 E HA -0.035 4.315 4.350 -0.000 0.000 0.260 86 E C -0.274 176.239 176.600 -0.147 0.000 0.980 86 E CA 0.275 56.483 56.400 -0.320 0.000 0.927 86 E CB 0.707 30.231 29.700 -0.294 0.000 0.934 86 E HN 0.622 nan 8.360 nan 0.000 0.459 87 T N 1.215 115.665 114.554 -0.174 0.000 2.813 87 T HA 0.182 4.532 4.350 -0.000 0.000 0.297 87 T C 1.342 176.000 174.700 -0.069 0.000 1.036 87 T CA -0.344 61.708 62.100 -0.080 0.000 1.044 87 T CB 1.411 70.240 68.868 -0.066 0.000 0.993 87 T HN 0.527 nan 8.240 nan 0.000 0.535 88 G N 0.360 109.138 108.800 -0.037 0.000 2.432 88 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.219 88 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.219 88 G C 1.649 176.531 174.900 -0.031 0.000 1.135 88 G CA 0.849 45.933 45.100 -0.028 0.000 0.767 88 G HN 1.000 nan 8.290 nan 0.000 0.550 89 S N -0.678 115.000 115.700 -0.036 0.000 2.517 89 S HA 0.255 4.724 4.470 -0.000 0.000 0.214 89 S C 1.210 175.784 174.600 -0.043 0.000 0.991 89 S CA 0.583 58.764 58.200 -0.032 0.000 0.906 89 S CB -0.027 63.159 63.200 -0.024 0.000 0.789 89 S HN 0.233 nan 8.310 nan 0.000 0.513 90 S N 1.975 117.633 115.700 -0.070 0.000 2.563 90 S HA 0.168 4.638 4.470 -0.000 0.000 0.294 90 S C -0.363 174.205 174.600 -0.053 0.000 1.279 90 S CA -0.075 58.069 58.200 -0.092 0.000 1.069 90 S CB 0.027 63.114 63.200 -0.187 0.000 0.828 90 S HN 0.609 nan 8.310 nan 0.000 0.497 91 K N 4.296 124.677 120.400 -0.032 0.000 2.541 91 K HA 0.222 4.542 4.320 -0.000 0.000 0.250 91 K C -1.322 175.297 176.600 0.032 0.000 0.950 91 K CA -0.811 55.482 56.287 0.010 0.000 0.805 91 K CB 0.916 33.417 32.500 0.002 0.000 1.166 91 K HN 0.723 nan 8.250 nan 0.000 0.430 92 Y N 6.183 126.466 120.300 -0.028 0.000 2.610 92 Y HA 0.067 4.617 4.550 -0.000 0.000 0.332 92 Y C -1.432 174.462 175.900 -0.010 0.000 1.201 92 Y CA -0.731 57.361 58.100 -0.014 0.000 1.465 92 Y CB 0.919 39.376 38.460 -0.006 0.000 1.283 92 Y HN 0.580 nan 8.280 nan 0.000 0.563 93 P HA 0.029 nan 4.420 nan 0.000 0.245 93 P C -0.942 176.116 177.300 -0.404 0.000 1.206 93 P CA 0.578 63.049 63.100 -1.048 0.000 0.781 93 P CB 0.175 31.400 31.700 -0.790 0.000 0.994 94 N N 0.201 118.776 118.700 -0.209 0.000 2.918 94 N HA 0.157 4.897 4.740 -0.000 0.000 0.247 94 N C -0.510 174.963 175.510 -0.062 0.000 1.117 94 N CA -0.311 52.675 53.050 -0.107 0.000 1.005 94 N CB -0.196 38.242 38.487 -0.081 0.000 1.297 94 N HN 0.071 nan 8.380 nan 0.000 0.513 95 c N 1.636 120.220 118.600 -0.026 0.000 2.593 95 c HA 0.707 5.277 4.570 -0.000 0.000 0.409 95 c C 0.891 174.944 174.090 -0.063 0.000 1.304 95 c CA -0.710 55.599 56.329 -0.033 0.000 2.007 95 c CB -0.858 41.724 42.510 0.121 0.000 2.614 95 c HN 0.627 nan 8.230 nan 0.000 0.585 96 A N 3.021 125.687 122.820 -0.256 0.000 2.393 96 A HA 0.837 5.157 4.320 -0.000 0.000 0.306 96 A C -1.530 175.816 177.584 -0.396 0.000 1.050 96 A CA -0.367 51.570 52.037 -0.167 0.000 0.724 96 A CB 0.801 19.747 19.000 -0.089 0.000 1.248 96 A HN 0.798 nan 8.150 nan 0.000 0.424 97 Y N 0.088 120.409 120.300 0.035 0.000 2.512 97 Y HA 0.563 5.112 4.550 -0.000 0.000 0.348 97 Y C 0.368 176.299 175.900 0.052 0.000 0.990 97 Y CA -0.612 57.517 58.100 0.048 0.000 1.033 97 Y CB 2.229 40.728 38.460 0.065 0.000 1.259 97 Y HN 0.575 nan 8.280 nan 0.000 0.461 98 K N 1.124 121.645 120.400 0.202 0.000 2.234 98 K HA 0.535 4.854 4.320 -0.000 0.000 0.282 98 K C -0.766 175.939 176.600 0.176 0.000 1.039 98 K CA -0.317 56.058 56.287 0.148 0.000 0.928 98 K CB 0.837 33.396 32.500 0.098 0.000 1.039 98 K HN 0.752 nan 8.250 nan 0.000 0.470 99 T N 3.573 118.215 114.554 0.146 0.000 2.771 99 T HA 0.405 4.755 4.350 -0.000 0.000 0.281 99 T C -0.719 174.034 174.700 0.088 0.000 0.982 99 T CA -0.316 61.870 62.100 0.144 0.000 0.978 99 T CB 1.263 70.224 68.868 0.155 0.000 0.930 99 T HN 0.736 nan 8.240 nan 0.000 0.447 100 T N 3.604 118.205 114.554 0.077 0.000 2.840 100 T HA 0.428 4.777 4.350 -0.000 0.000 0.287 100 T C -0.569 174.145 174.700 0.022 0.000 0.991 100 T CA -0.742 61.385 62.100 0.044 0.000 0.964 100 T CB 1.727 70.625 68.868 0.051 0.000 0.954 100 T HN 0.437 nan 8.240 nan 0.000 0.438 101 Q N 2.259 122.052 119.800 -0.011 0.000 2.271 101 Q HA 0.771 5.111 4.340 -0.000 0.000 0.258 101 Q C -1.045 174.945 176.000 -0.018 0.000 0.936 101 Q CA -0.382 55.396 55.803 -0.042 0.000 0.909 101 Q CB 1.153 29.829 28.738 -0.104 0.000 1.253 101 Q HN 0.921 nan 8.270 nan 0.000 0.440 102 A N 3.793 126.612 122.820 -0.002 0.000 2.581 102 A HA 0.650 4.970 4.320 -0.000 0.000 0.290 102 A C -1.528 176.064 177.584 0.013 0.000 1.119 102 A CA -1.016 51.026 52.037 0.008 0.000 0.670 102 A CB 1.375 20.392 19.000 0.028 0.000 1.280 102 A HN 0.848 nan 8.150 nan 0.000 0.425 103 N N 0.529 119.233 118.700 0.006 0.000 2.476 103 N HA 0.535 5.275 4.740 -0.000 0.000 0.257 103 N C -1.038 174.464 175.510 -0.013 0.000 0.970 103 N CA -0.395 52.651 53.050 -0.006 0.000 0.938 103 N CB 1.424 39.898 38.487 -0.022 0.000 1.144 103 N HN 0.499 nan 8.380 nan 0.000 0.500 104 K N 0.947 121.341 120.400 -0.009 0.000 2.512 104 K HA 0.360 4.680 4.320 -0.000 0.000 0.263 104 K C -1.216 175.358 176.600 -0.042 0.000 0.966 104 K CA -0.924 55.368 56.287 0.008 0.000 0.851 104 K CB 1.618 34.173 32.500 0.091 0.000 1.395 104 K HN 0.455 nan 8.250 nan 0.000 0.440 105 H N 0.986 120.095 119.070 0.065 0.000 2.707 105 H HA 0.222 4.778 4.556 -0.000 0.000 0.359 105 H C 0.121 175.476 175.328 0.045 0.000 1.113 105 H CA -0.161 55.919 56.048 0.054 0.000 1.422 105 H CB 0.423 30.208 29.762 0.039 0.000 1.443 105 H HN 0.401 nan 8.280 nan 0.000 0.591 106 I N 0.027 120.674 120.570 0.128 0.000 2.607 106 I HA 0.565 4.734 4.170 -0.000 0.000 0.305 106 I C -0.823 175.212 176.117 -0.137 0.000 0.995 106 I CA -0.922 60.372 61.300 -0.011 0.000 1.148 106 I CB 1.664 39.697 38.000 0.054 0.000 1.323 106 I HN 0.399 nan 8.210 nan 0.000 0.461 107 I N 5.579 125.929 120.570 -0.366 0.000 2.447 107 I HA 0.466 4.635 4.170 -0.000 0.000 0.287 107 I C -0.529 175.316 176.117 -0.453 0.000 1.023 107 I CA -0.896 60.223 61.300 -0.301 0.000 1.083 107 I CB 1.983 39.850 38.000 -0.221 0.000 1.245 107 I HN 0.551 nan 8.210 nan 0.000 0.434 108 V N 2.633 122.384 119.914 -0.272 0.000 2.769 108 V HA 0.922 5.041 4.120 -0.000 0.000 0.312 108 V C 0.051 176.058 176.094 -0.144 0.000 1.061 108 V CA -0.753 61.404 62.300 -0.239 0.000 0.931 108 V CB 1.687 33.369 31.823 -0.236 0.000 1.010 108 V HN 0.744 nan 8.190 nan 0.000 0.433 109 A N 2.298 125.038 122.820 -0.133 0.000 2.331 109 A HA 0.721 5.041 4.320 -0.000 0.000 0.283 109 A C -0.042 177.427 177.584 -0.192 0.000 1.142 109 A CA -0.254 51.723 52.037 -0.099 0.000 0.812 109 A CB 0.229 19.192 19.000 -0.062 0.000 1.074 109 A HN 1.165 nan 8.150 nan 0.000 0.497 110 c N 1.790 120.264 118.600 -0.211 0.000 2.507 110 c HA 0.826 5.395 4.570 -0.000 0.000 0.319 110 c C -0.162 173.596 174.090 -0.553 0.000 1.208 110 c CA -0.502 55.499 56.329 -0.547 0.000 1.619 110 c CB 0.890 42.842 42.510 -0.930 0.000 2.230 110 c HN 0.974 nan 8.230 nan 0.000 0.492 111 E N 1.614 121.501 120.200 -0.522 0.000 2.413 111 E HA 0.815 5.164 4.350 -0.000 0.000 0.277 111 E C -0.672 175.891 176.600 -0.062 0.000 0.958 111 E CA -0.630 55.668 56.400 -0.169 0.000 0.779 111 E CB 2.194 31.874 29.700 -0.034 0.000 1.278 111 E HN 0.970 nan 8.360 nan 0.000 0.456 128 V N 2.735 122.445 119.914 -0.341 0.000 3.102 128 V HA 0.870 4.989 4.120 -0.000 0.000 0.312 128 V C -2.971 172.841 176.094 -0.469 0.000 1.135 128 V CA -3.130 58.970 62.300 -0.333 0.000 1.022 128 V CB 2.374 34.083 31.823 -0.190 0.000 1.056 128 V HN 0.440 nan 8.190 nan 0.000 0.436 129 P HA 0.295 nan 4.420 nan 0.000 0.271 129 P C 0.428 177.303 177.300 -0.707 0.000 1.216 129 P CA 0.238 62.845 63.100 -0.821 0.000 0.771 129 P CB 1.038 31.837 31.700 -1.501 0.000 0.864 130 V N -0.195 119.468 119.914 -0.418 0.000 3.398 130 V HA 0.740 4.860 4.120 -0.000 0.000 0.298 130 V C 0.249 176.416 176.094 0.121 0.000 1.496 130 V CA 0.414 62.655 62.300 -0.098 0.000 1.044 130 V CB -0.193 31.588 31.823 -0.069 0.000 0.880 130 V HN 0.552 nan 8.190 nan 0.000 0.443 135 D N 3.242 123.460 120.400 -0.303 0.000 2.162 135 D HA 0.544 5.183 4.640 -0.000 0.000 0.205 135 D C 0.188 176.425 176.300 -0.106 0.000 0.964 135 D CA 1.729 55.640 54.000 -0.147 0.000 0.847 135 D CB 0.543 41.248 40.800 -0.158 0.000 0.988 135 D HN 0.723 nan 8.370 nan 0.000 0.480 136 A N -1.220 121.415 122.820 -0.308 0.000 2.549 136 A HA 0.538 4.857 4.320 -0.000 0.000 0.291 136 A C -1.143 176.396 177.584 -0.075 0.000 1.034 136 A CA -0.322 51.691 52.037 -0.039 0.000 0.655 136 A CB 0.584 19.571 19.000 -0.021 0.000 1.299 136 A HN 0.124 nan 8.150 nan 0.000 0.427 137 S N -0.300 115.511 115.700 0.185 0.000 2.578 137 S HA 0.895 5.365 4.470 -0.000 0.000 0.301 137 S C -0.322 174.345 174.600 0.113 0.000 1.091 137 S CA -0.481 57.821 58.200 0.169 0.000 1.032 137 S CB 1.497 64.863 63.200 0.277 0.000 1.064 137 S HN 1.532 nan 8.310 nan 0.000 0.508 138 V N 0.000 119.987 119.914 0.122 0.000 2.409 138 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 138 V CA 0.000 62.367 62.300 0.112 0.000 1.235 138 V CB 0.000 31.865 31.823 0.071 0.000 1.184 138 V HN 0.000 nan 8.190 nan 0.000 0.556