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 3djq_1_A DATA FIRST_RESID 1 DATA SEQUENCE KESAAAKFER QHMDSGNSPS SSSNYcNLMM CCRKMTQGKc KPVNTFVHES DATA SEQUENCE LADVKAVcSQ KKVTcKNGQT NcYQSKSTMR ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QVEKHIIVAc GGKPSVPVHF DASV 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 0.000 176.609 176.600 0.014 0.000 0.988 1 K CA 0.000 56.295 56.287 0.013 0.000 0.838 1 K CB 0.000 32.507 32.500 0.012 0.000 1.064 2 E N 2.644 122.853 120.200 0.015 0.000 2.493 2 E HA 0.018 4.367 4.350 -0.000 0.000 0.255 2 E C -0.335 176.278 176.600 0.022 0.000 0.999 2 E CA 0.108 56.518 56.400 0.017 0.000 0.934 2 E CB 0.537 30.246 29.700 0.015 0.000 0.940 2 E HN 0.547 nan 8.360 nan 0.000 0.473 3 S N 3.374 119.089 115.700 0.024 0.000 2.579 3 S HA 0.177 4.647 4.470 -0.000 0.000 0.275 3 S C 1.185 175.810 174.600 0.043 0.000 1.345 3 S CA -0.158 58.059 58.200 0.028 0.000 1.031 3 S CB 1.675 64.890 63.200 0.025 0.000 0.892 3 S HN 0.629 nan 8.310 nan 0.000 0.529 4 A N 2.748 125.595 122.820 0.044 0.000 1.940 4 A HA 0.109 4.429 4.320 -0.000 0.000 0.219 4 A C 2.422 180.064 177.584 0.096 0.000 1.176 4 A CA 1.876 53.952 52.037 0.065 0.000 0.631 4 A CB -1.665 17.363 19.000 0.048 0.000 0.814 4 A HN 1.395 nan 8.150 nan 0.000 0.446 5 A N -0.167 122.694 122.820 0.067 0.000 1.877 5 A HA 0.162 4.482 4.320 -0.000 0.000 0.216 5 A C 2.515 180.176 177.584 0.128 0.000 1.186 5 A CA 2.116 54.201 52.037 0.079 0.000 0.620 5 A CB -1.034 17.986 19.000 0.034 0.000 0.822 5 A HN 1.079 nan 8.150 nan 0.000 0.443 6 A N -0.344 122.527 122.820 0.084 0.000 1.930 6 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 6 A C 2.127 179.754 177.584 0.072 0.000 1.175 6 A CA 1.947 54.025 52.037 0.069 0.000 0.627 6 A CB -0.430 18.592 19.000 0.036 0.000 0.815 6 A HN 0.567 nan 8.150 nan 0.000 0.443 7 K N -1.459 118.990 120.400 0.082 0.000 2.057 7 K HA -0.155 4.164 4.320 -0.000 0.000 0.207 7 K C 1.787 178.436 176.600 0.082 0.000 1.049 7 K CA 1.602 57.925 56.287 0.060 0.000 0.931 7 K CB -0.328 32.212 32.500 0.065 0.000 0.714 7 K HN 0.405 nan 8.250 nan 0.000 0.440 8 F N 2.243 122.220 119.950 0.045 0.000 2.134 8 F HA -0.142 4.383 4.527 -0.003 0.000 0.299 8 F C 1.828 177.671 175.800 0.072 0.000 1.097 8 F CA 1.645 59.713 58.000 0.114 0.000 1.264 8 F CB 0.038 39.106 39.000 0.114 0.000 1.001 8 F HN 0.127 nan 8.300 nan 0.000 0.479 9 E N -0.081 120.240 120.200 0.200 0.000 2.077 9 E HA -0.264 4.085 4.350 -0.000 0.000 0.193 9 E C 2.318 178.881 176.600 -0.062 0.000 0.989 9 E CA 1.203 57.654 56.400 0.084 0.000 0.800 9 E CB -0.292 29.473 29.700 0.109 0.000 0.746 9 E HN 0.417 nan 8.360 nan 0.000 0.452 10 R N 1.035 121.492 120.500 -0.072 0.000 2.066 10 R HA -0.155 4.185 4.340 -0.000 0.000 0.232 10 R C 2.153 178.327 176.300 -0.211 0.000 1.131 10 R CA 1.544 57.577 56.100 -0.111 0.000 0.955 10 R CB 0.064 30.317 30.300 -0.079 0.000 0.851 10 R HN 0.172 nan 8.270 nan 0.000 0.432 11 Q N -1.434 118.162 119.800 -0.341 0.000 2.187 11 Q HA -0.075 4.264 4.340 -0.000 0.000 0.199 11 Q C 0.932 176.455 176.000 -0.796 0.000 0.957 11 Q CA 0.863 56.305 55.803 -0.602 0.000 0.857 11 Q CB 0.407 28.661 28.738 -0.807 0.000 0.929 11 Q HN 0.575 nan 8.270 nan 0.000 0.453 12 H N -2.049 116.755 119.070 -0.443 0.000 3.360 12 H HA 0.266 4.822 4.556 0.001 0.000 0.262 12 H C -0.056 175.051 175.328 -0.369 0.000 1.149 12 H CA 0.019 55.750 56.048 -0.528 0.000 1.181 12 H CB 0.960 30.102 29.762 -1.034 0.000 1.564 12 H HN 0.085 nan 8.280 nan 0.000 0.565 13 M N 1.320 120.814 119.600 -0.177 0.000 2.205 13 M HA 0.224 4.704 4.480 -0.000 0.000 0.344 13 M C -0.592 175.685 176.300 -0.038 0.000 1.085 13 M CA -0.333 54.937 55.300 -0.050 0.000 1.001 13 M CB 1.756 34.369 32.600 0.023 0.000 1.626 13 M HN -0.039 nan 8.290 nan 0.000 0.442 14 D N 1.889 122.279 120.400 -0.016 0.000 2.621 14 D HA 0.238 4.878 4.640 -0.000 0.000 0.274 14 D C -0.905 175.397 176.300 0.003 0.000 1.215 14 D CA 0.009 54.002 54.000 -0.012 0.000 0.810 14 D CB 0.792 41.579 40.800 -0.021 0.000 1.248 14 D HN 0.359 nan 8.370 nan 0.000 0.517 15 S N 0.623 116.329 115.700 0.011 0.000 2.533 15 S HA 0.652 5.121 4.470 -0.000 0.000 0.282 15 S C 0.557 175.164 174.600 0.012 0.000 1.304 15 S CA 0.317 58.527 58.200 0.016 0.000 1.063 15 S CB 1.131 64.344 63.200 0.022 0.000 0.881 15 S HN 0.648 nan 8.310 nan 0.000 0.493 16 G N 2.396 111.203 108.800 0.012 0.000 2.339 16 G HA2 0.134 4.093 3.960 -0.000 0.000 0.302 16 G HA3 0.134 4.093 3.960 -0.000 0.000 0.302 16 G C -0.150 174.756 174.900 0.011 0.000 1.425 16 G CA -0.800 44.307 45.100 0.011 0.000 0.899 16 G HN 0.451 nan 8.290 nan 0.000 0.619 17 N N -0.465 118.241 118.700 0.011 0.000 2.290 17 N HA 0.087 4.827 4.740 -0.000 0.000 0.179 17 N C 0.888 176.403 175.510 0.009 0.000 1.016 17 N CA 1.294 54.349 53.050 0.010 0.000 0.871 17 N CB 0.313 38.806 38.487 0.009 0.000 0.987 17 N HN 0.361 nan 8.380 nan 0.000 0.431 18 S N 1.165 116.871 115.700 0.010 0.000 2.235 18 S HA 0.240 4.710 4.470 -0.000 0.000 0.152 18 S C -1.931 172.676 174.600 0.012 0.000 1.649 18 S CA -0.907 57.299 58.200 0.010 0.000 1.277 18 S CB 1.975 65.182 63.200 0.011 0.000 1.299 18 S HN 0.153 nan 8.310 nan 0.000 0.388 19 P HA -0.120 nan 4.420 nan 0.000 0.216 19 P C 1.241 178.546 177.300 0.008 0.000 1.150 19 P CA 1.211 64.315 63.100 0.007 0.000 0.837 19 P CB 0.009 31.710 31.700 0.002 0.000 0.786 20 S N -2.058 113.647 115.700 0.008 0.000 2.556 20 S HA 0.113 4.583 4.470 -0.000 0.000 0.216 20 S C 0.987 175.598 174.600 0.018 0.000 0.970 20 S CA -0.383 57.823 58.200 0.010 0.000 0.912 20 S CB -0.813 62.389 63.200 0.004 0.000 0.790 20 S HN 0.081 nan 8.310 nan 0.000 0.504 21 S N 2.147 117.859 115.700 0.019 0.000 2.563 21 S HA 0.102 4.571 4.470 -0.000 0.000 0.284 21 S C 1.594 176.216 174.600 0.036 0.000 1.331 21 S CA 0.246 58.458 58.200 0.021 0.000 1.047 21 S CB 0.544 63.757 63.200 0.022 0.000 0.859 21 S HN 0.679 nan 8.310 nan 0.000 0.514 22 S N 3.037 118.751 115.700 0.024 0.000 2.419 22 S HA -0.151 4.319 4.470 -0.000 0.000 0.235 22 S C 1.994 176.634 174.600 0.067 0.000 1.019 22 S CA 1.373 59.589 58.200 0.028 0.000 0.982 22 S CB -1.113 62.074 63.200 -0.023 0.000 0.789 22 S HN 1.047 nan 8.310 nan 0.000 0.490 23 S N 2.202 117.936 115.700 0.056 0.000 2.442 23 S HA -0.061 4.409 4.470 -0.000 0.000 0.236 23 S C 1.281 175.939 174.600 0.096 0.000 1.007 23 S CA 1.121 59.364 58.200 0.071 0.000 0.965 23 S CB -0.895 62.335 63.200 0.050 0.000 0.773 23 S HN 0.758 nan 8.310 nan 0.000 0.504 24 N N -0.389 118.365 118.700 0.090 0.000 2.280 24 N HA 0.191 4.931 4.740 -0.000 0.000 0.192 24 N C 0.956 176.518 175.510 0.086 0.000 1.109 24 N CA 0.080 53.178 53.050 0.080 0.000 0.855 24 N CB -0.117 38.398 38.487 0.046 0.000 0.974 24 N HN 0.471 nan 8.380 nan 0.000 0.482 25 Y N 1.060 121.354 120.300 -0.009 0.000 2.081 25 Y HA -0.351 4.198 4.550 -0.001 0.000 0.280 25 Y C 2.141 178.005 175.900 -0.059 0.000 1.163 25 Y CA 1.544 59.616 58.100 -0.046 0.000 1.135 25 Y CB -0.447 37.984 38.460 -0.048 0.000 0.970 25 Y HN 0.099 nan 8.280 nan 0.000 0.498 26 c N 0.976 119.605 118.600 0.050 0.000 2.429 26 c HA -0.182 4.388 4.570 -0.000 0.000 0.277 26 c C 2.511 176.526 174.090 -0.126 0.000 1.262 26 c CA 1.208 57.494 56.329 -0.073 0.000 1.733 26 c CB -1.400 41.173 42.510 0.106 0.000 2.010 26 c HN 0.649 nan 8.230 nan 0.000 0.483 27 N N 1.244 119.970 118.700 0.042 0.000 2.061 27 N HA -0.102 4.637 4.740 -0.000 0.000 0.193 27 N C 1.590 177.081 175.510 -0.032 0.000 1.030 27 N CA 1.340 54.447 53.050 0.095 0.000 0.856 27 N CB -0.601 37.946 38.487 0.100 0.000 1.023 27 N HN 0.500 nan 8.380 nan 0.000 0.424 28 L N 0.011 121.163 121.223 -0.117 0.000 2.027 28 L HA -0.039 4.301 4.340 -0.000 0.000 0.206 28 L C 2.389 179.107 176.870 -0.254 0.000 1.074 28 L CA 0.801 55.543 54.840 -0.163 0.000 0.745 28 L CB -0.266 41.690 42.059 -0.173 0.000 0.898 28 L HN 0.123 nan 8.230 nan 0.000 0.433 29 M N -1.062 118.267 119.600 -0.451 0.000 2.156 29 M HA -0.131 4.349 4.480 -0.000 0.000 0.264 29 M C 2.385 178.530 176.300 -0.258 0.000 1.067 29 M CA 1.593 56.556 55.300 -0.563 0.000 1.131 29 M CB -0.622 31.259 32.600 -1.200 0.000 1.368 29 M HN 0.234 nan 8.290 nan 0.000 0.416 30 M N -0.818 118.660 119.600 -0.203 0.000 2.213 30 M HA -0.215 4.264 4.480 -0.000 0.000 0.263 30 M C 2.555 178.831 176.300 -0.039 0.000 1.062 30 M CA 1.239 56.462 55.300 -0.129 0.000 1.105 30 M CB -1.772 30.554 32.600 -0.455 0.000 1.385 30 M HN 0.470 nan 8.290 nan 0.000 0.417 31 C N -0.159 119.118 119.300 -0.039 0.000 2.462 31 C HA -0.169 4.291 4.460 -0.000 0.000 0.278 31 C C 3.257 178.232 174.990 -0.025 0.000 1.253 31 C CA 1.319 60.334 59.018 -0.005 0.000 1.713 31 C CB -1.183 26.551 27.740 -0.010 0.000 2.049 31 C HN 0.737 nan 8.230 nan 0.000 0.477 32 C N 2.052 121.312 119.300 -0.068 0.000 2.413 32 C HA -0.004 4.456 4.460 -0.000 0.000 0.276 32 C C 2.573 177.541 174.990 -0.038 0.000 1.248 32 C CA 1.002 59.980 59.018 -0.067 0.000 1.742 32 C CB -1.491 26.182 27.740 -0.111 0.000 2.017 32 C HN 0.648 nan 8.230 nan 0.000 0.481 33 R N 0.688 121.173 120.500 -0.025 0.000 2.363 33 R HA 0.112 4.451 4.340 -0.000 0.000 0.236 33 R C 0.566 176.886 176.300 0.034 0.000 0.966 33 R CA 0.132 56.248 56.100 0.028 0.000 1.100 33 R CB -0.782 29.586 30.300 0.113 0.000 1.125 33 R HN 0.684 nan 8.270 nan 0.000 0.514 34 K N -0.201 120.212 120.400 0.023 0.000 3.117 34 K HA -0.172 4.148 4.320 -0.000 0.000 0.269 34 K C 0.268 176.890 176.600 0.037 0.000 1.098 34 K CA 0.796 57.102 56.287 0.030 0.000 0.785 34 K CB -1.377 31.137 32.500 0.024 0.000 1.242 34 K HN 0.190 nan 8.250 nan 0.000 0.491 35 M N -0.045 119.580 119.600 0.042 0.000 2.484 35 M HA 0.012 4.492 4.480 -0.000 0.000 0.307 35 M C 1.004 177.364 176.300 0.099 0.000 1.149 35 M CA 0.462 55.788 55.300 0.044 0.000 0.972 35 M CB 0.692 33.295 32.600 0.004 0.000 1.400 35 M HN 0.294 nan 8.290 nan 0.000 0.508 36 T N -3.776 110.853 114.554 0.125 0.000 3.231 36 T HA 0.280 4.630 4.350 -0.000 0.000 0.292 36 T C 0.181 175.032 174.700 0.253 0.000 1.001 36 T CA -0.454 61.772 62.100 0.210 0.000 0.920 36 T CB 0.172 69.173 68.868 0.221 0.000 1.140 36 T HN 0.237 nan 8.240 nan 0.000 0.525 37 Q N 0.910 120.803 119.800 0.157 0.000 2.296 37 Q HA 0.523 4.862 4.340 -0.000 0.000 0.257 37 Q C 1.203 177.236 176.000 0.055 0.000 0.942 37 Q CA 0.196 56.091 55.803 0.153 0.000 0.939 37 Q CB 1.273 30.063 28.738 0.086 0.000 1.198 37 Q HN 0.528 nan 8.270 nan 0.000 0.429 38 G N 2.450 111.256 108.800 0.010 0.000 2.579 38 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.222 38 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.222 38 G C -0.002 174.348 174.900 -0.917 0.000 1.201 38 G CA 0.562 45.476 45.100 -0.311 0.000 0.710 38 G HN 0.591 nan 8.290 nan 0.000 0.516 39 K N -0.060 119.981 120.400 -0.599 0.000 2.579 39 K HA 0.567 4.886 4.320 -0.000 0.000 0.284 39 K C -0.922 175.653 176.600 -0.042 0.000 0.990 39 K CA -0.177 55.814 56.287 -0.493 0.000 0.880 39 K CB 0.719 33.054 32.500 -0.275 0.000 1.488 39 K HN 0.537 nan 8.250 nan 0.000 0.425 40 c N 1.860 120.513 118.600 0.087 0.000 2.464 40 c HA 0.329 4.899 4.570 -0.000 0.000 0.370 40 c C 0.613 174.791 174.090 0.148 0.000 1.267 40 c CA -0.566 55.871 56.329 0.181 0.000 1.781 40 c CB -0.769 41.814 42.510 0.122 0.000 2.431 40 c HN 0.759 nan 8.230 nan 0.000 0.556 41 K N 5.562 126.075 120.400 0.188 0.000 2.453 41 K HA 0.036 4.356 4.320 -0.000 0.000 0.280 41 K C -1.085 175.649 176.600 0.223 0.000 1.045 41 K CA -0.653 55.719 56.287 0.143 0.000 1.059 41 K CB 0.809 33.358 32.500 0.082 0.000 0.901 41 K HN 0.447 nan 8.250 nan 0.000 0.475 42 P HA -0.071 nan 4.420 nan 0.000 0.220 42 P C -0.307 177.095 177.300 0.170 0.000 1.152 42 P CA 0.608 63.785 63.100 0.129 0.000 0.812 42 P CB 0.342 32.080 31.700 0.063 0.000 0.792 43 V N -0.062 119.920 119.914 0.113 0.000 2.733 43 V HA 0.492 4.612 4.120 -0.000 0.000 0.306 43 V C -0.841 175.232 176.094 -0.036 0.000 1.084 43 V CA -0.583 61.754 62.300 0.062 0.000 0.905 43 V CB 1.743 33.592 31.823 0.043 0.000 1.010 43 V HN 0.008 nan 8.190 nan 0.000 0.424 44 N N 1.362 119.984 118.700 -0.130 0.000 2.371 44 N HA 0.614 5.354 4.740 -0.000 0.000 0.280 44 N C -1.198 174.022 175.510 -0.483 0.000 1.084 44 N CA -0.265 52.580 53.050 -0.342 0.000 0.892 44 N CB 2.424 40.658 38.487 -0.421 0.000 1.653 44 N HN 0.637 nan 8.380 nan 0.000 0.480 45 T N 2.471 116.583 114.554 -0.736 0.000 2.797 45 T HA 0.527 4.876 4.350 -0.000 0.000 0.279 45 T C -0.966 173.174 174.700 -0.933 0.000 0.991 45 T CA -0.171 61.456 62.100 -0.788 0.000 0.979 45 T CB 0.232 68.409 68.868 -1.152 0.000 0.943 45 T HN 0.240 nan 8.240 nan 0.000 0.444 46 F N 1.518 121.271 119.950 -0.329 0.000 2.450 46 F HA 0.600 5.127 4.527 0.001 0.000 0.332 46 F C 0.057 175.583 175.800 -0.456 0.000 1.093 46 F CA -1.039 56.773 58.000 -0.314 0.000 1.003 46 F CB 1.432 40.342 39.000 -0.150 0.000 1.151 46 F HN 0.171 nan 8.300 nan 0.000 0.474 47 V N 3.284 123.076 119.914 -0.203 0.000 2.417 47 V HA 0.225 4.344 4.120 -0.000 0.000 0.291 47 V C 0.263 176.202 176.094 -0.259 0.000 1.024 47 V CA -0.698 61.480 62.300 -0.204 0.000 0.861 47 V CB 1.246 33.066 31.823 -0.004 0.000 0.985 47 V HN 0.751 nan 8.190 nan 0.000 0.436 48 H N 1.783 120.890 119.070 0.061 0.000 2.517 48 H HA 0.301 4.857 4.556 -0.000 0.000 0.282 48 H C 0.426 175.768 175.328 0.023 0.000 1.023 48 H CA -0.130 55.937 56.048 0.032 0.000 1.169 48 H CB 0.592 30.348 29.762 -0.009 0.000 1.454 48 H HN 0.593 nan 8.280 nan 0.000 0.556 49 E N 1.198 121.452 120.200 0.091 0.000 2.280 49 E HA 0.139 4.489 4.350 -0.000 0.000 0.261 49 E C 0.556 177.187 176.600 0.052 0.000 1.088 49 E CA -0.427 56.011 56.400 0.064 0.000 0.915 49 E CB 1.347 31.076 29.700 0.047 0.000 1.141 49 E HN 0.196 nan 8.360 nan 0.000 0.433 50 S N 0.319 116.042 115.700 0.039 0.000 2.579 50 S HA -0.024 4.446 4.470 -0.000 0.000 0.275 50 S C 1.155 175.772 174.600 0.028 0.000 1.345 50 S CA -0.574 57.645 58.200 0.031 0.000 1.031 50 S CB 0.528 63.742 63.200 0.022 0.000 0.892 50 S HN 0.491 nan 8.310 nan 0.000 0.529 51 L N 3.056 124.295 121.223 0.026 0.000 2.079 51 L HA -0.002 4.337 4.340 -0.000 0.000 0.210 51 L C 2.637 179.515 176.870 0.013 0.000 1.081 51 L CA 2.422 57.275 54.840 0.022 0.000 0.752 51 L CB -1.604 40.467 42.059 0.020 0.000 0.896 51 L HN 0.977 nan 8.230 nan 0.000 0.433 52 A N -0.913 121.913 122.820 0.010 0.000 1.908 52 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 52 A C 2.009 179.594 177.584 0.002 0.000 1.181 52 A CA 2.029 54.068 52.037 0.003 0.000 0.627 52 A CB -0.839 18.163 19.000 0.003 0.000 0.818 52 A HN 0.513 nan 8.150 nan 0.000 0.445 53 D N -0.557 119.849 120.400 0.009 0.000 2.144 53 D HA -0.072 4.568 4.640 -0.000 0.000 0.200 53 D C 2.032 178.338 176.300 0.010 0.000 0.978 53 D CA 1.318 55.324 54.000 0.010 0.000 0.833 53 D CB -0.267 40.543 40.800 0.016 0.000 0.961 53 D HN 0.232 nan 8.370 nan 0.000 0.470 54 V N 0.760 120.684 119.914 0.015 0.000 2.379 54 V HA -0.180 3.940 4.120 -0.000 0.000 0.245 54 V C 2.224 178.314 176.094 -0.005 0.000 1.044 54 V CA 1.342 63.652 62.300 0.017 0.000 1.036 54 V CB -0.336 31.508 31.823 0.035 0.000 0.664 54 V HN 0.148 nan 8.190 nan 0.000 0.453 55 K N 0.615 121.008 120.400 -0.012 0.000 2.097 55 K HA -0.127 4.193 4.320 -0.000 0.000 0.206 55 K C 2.278 178.842 176.600 -0.059 0.000 1.049 55 K CA 1.420 57.686 56.287 -0.035 0.000 0.933 55 K CB -0.448 32.036 32.500 -0.027 0.000 0.717 55 K HN 0.466 nan 8.250 nan 0.000 0.442 56 A N 1.069 123.865 122.820 -0.039 0.000 2.024 56 A HA -0.133 4.187 4.320 -0.000 0.000 0.220 56 A C 2.252 179.801 177.584 -0.058 0.000 1.164 56 A CA 1.333 53.344 52.037 -0.043 0.000 0.643 56 A CB -0.614 18.375 19.000 -0.018 0.000 0.806 56 A HN 0.088 nan 8.150 nan 0.000 0.451 57 V N -0.916 118.968 119.914 -0.050 0.000 2.490 57 V HA -0.314 3.806 4.120 -0.000 0.000 0.250 57 V C 2.356 178.366 176.094 -0.140 0.000 1.061 57 V CA 1.840 64.118 62.300 -0.036 0.000 1.064 57 V CB -1.173 30.647 31.823 -0.004 0.000 0.670 57 V HN 0.715 nan 8.190 nan 0.000 0.461 58 c N 0.826 119.254 118.600 -0.287 0.000 2.466 58 c HA -0.029 4.541 4.570 -0.000 0.000 0.283 58 c C 2.413 176.077 174.090 -0.709 0.000 1.472 58 c CA 1.064 56.973 56.329 -0.701 0.000 1.765 58 c CB -1.600 40.636 42.510 -0.455 0.000 1.724 58 c HN 0.731 nan 8.230 nan 0.000 0.560 59 S N -1.487 114.038 115.700 -0.291 0.000 2.663 59 S HA 0.243 4.713 4.470 -0.000 0.000 0.243 59 S C 0.278 174.883 174.600 0.007 0.000 1.009 59 S CA -0.415 57.709 58.200 -0.126 0.000 0.988 59 S CB 0.031 63.184 63.200 -0.079 0.000 0.896 59 S HN 0.704 nan 8.310 nan 0.000 0.502 60 Q N 1.420 121.259 119.800 0.064 0.000 3.058 60 Q HA 0.392 4.732 4.340 -0.000 0.000 0.200 60 Q C -0.344 175.766 176.000 0.185 0.000 1.157 60 Q CA -0.886 54.984 55.803 0.112 0.000 0.438 60 Q CB 0.283 29.067 28.738 0.077 0.000 5.373 60 Q HN 0.275 nan 8.270 nan 0.000 0.311 61 K N 2.153 122.628 120.400 0.125 0.000 2.315 61 K HA 0.033 4.352 4.320 -0.000 0.000 0.291 61 K C -0.630 175.979 176.600 0.016 0.000 1.074 61 K CA -0.009 56.312 56.287 0.058 0.000 0.936 61 K CB 0.349 32.852 32.500 0.005 0.000 1.049 61 K HN 0.159 nan 8.250 nan 0.000 0.471 62 K N 3.421 123.776 120.400 -0.075 0.000 2.447 62 K HA 0.032 4.352 4.320 -0.000 0.000 0.281 62 K C -0.208 176.265 176.600 -0.211 0.000 1.031 62 K CA 0.067 56.168 56.287 -0.309 0.000 1.019 62 K CB 0.687 33.014 32.500 -0.289 0.000 0.918 62 K HN 0.526 nan 8.250 nan 0.000 0.476 63 V N -0.077 119.692 119.914 -0.242 0.000 3.007 63 V HA 0.414 4.534 4.120 -0.000 0.000 0.311 63 V C -0.077 175.924 176.094 -0.155 0.000 1.120 63 V CA -1.056 61.152 62.300 -0.154 0.000 0.980 63 V CB 1.784 33.541 31.823 -0.109 0.000 1.033 63 V HN 0.622 nan 8.190 nan 0.000 0.429 64 T N 2.168 116.658 114.554 -0.107 0.000 2.901 64 T HA 0.293 4.643 4.350 -0.000 0.000 0.301 64 T C 0.350 175.012 174.700 -0.063 0.000 1.012 64 T CA 0.006 62.055 62.100 -0.085 0.000 1.135 64 T CB 0.328 69.159 68.868 -0.061 0.000 0.936 64 T HN 0.996 nan 8.240 nan 0.000 0.539 65 c N 3.386 121.958 118.600 -0.046 0.000 2.700 65 c HA 0.116 4.686 4.570 -0.000 0.000 0.397 65 c C 2.268 176.356 174.090 -0.004 0.000 1.301 65 c CA -0.686 55.637 56.329 -0.010 0.000 2.219 65 c CB -0.118 42.402 42.510 0.016 0.000 2.699 65 c HN 0.941 nan 8.230 nan 0.000 0.669 66 K N 1.732 122.143 120.400 0.019 0.000 2.113 66 K HA -0.188 4.131 4.320 -0.000 0.000 0.208 66 K C 1.442 178.047 176.600 0.008 0.000 1.047 66 K CA 2.029 58.327 56.287 0.018 0.000 0.928 66 K CB -0.177 32.348 32.500 0.042 0.000 0.716 66 K HN 0.794 nan 8.250 nan 0.000 0.446 67 N N -0.509 118.193 118.700 0.004 0.000 2.383 67 N HA 0.010 4.749 4.740 -0.000 0.000 0.192 67 N C 0.886 176.383 175.510 -0.022 0.000 1.141 67 N CA 0.907 53.948 53.050 -0.014 0.000 0.851 67 N CB 0.619 39.084 38.487 -0.036 0.000 0.976 67 N HN 0.260 nan 8.380 nan 0.000 0.465 68 G N -0.603 108.185 108.800 -0.020 0.000 2.199 68 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.254 68 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.254 68 G C -0.139 174.744 174.900 -0.029 0.000 0.982 68 G CA 0.199 45.285 45.100 -0.025 0.000 0.632 68 G HN 0.509 nan 8.290 nan 0.000 0.529 69 Q N 0.140 119.922 119.800 -0.031 0.000 2.454 69 Q HA 0.447 4.787 4.340 -0.000 0.000 0.247 69 Q C 1.344 177.321 176.000 -0.037 0.000 1.028 69 Q CA 0.914 56.698 55.803 -0.031 0.000 0.910 69 Q CB 0.470 29.190 28.738 -0.031 0.000 1.276 69 Q HN 0.487 nan 8.270 nan 0.000 0.489 70 T N -2.612 111.918 114.554 -0.040 0.000 3.182 70 T HA 0.070 4.420 4.350 -0.000 0.000 0.277 70 T C 0.298 174.945 174.700 -0.089 0.000 1.013 70 T CA -0.478 61.583 62.100 -0.066 0.000 0.900 70 T CB -0.109 68.727 68.868 -0.053 0.000 1.098 70 T HN 0.598 nan 8.240 nan 0.000 0.543 71 N N 0.483 119.154 118.700 -0.048 0.000 2.458 71 N HA 0.197 4.937 4.740 -0.000 0.000 0.274 71 N C -0.515 175.007 175.510 0.021 0.000 1.242 71 N CA -0.466 52.589 53.050 0.007 0.000 0.904 71 N CB -0.695 37.850 38.487 0.097 0.000 1.206 71 N HN 0.261 nan 8.380 nan 0.000 0.510 72 c N 0.406 118.910 118.600 -0.160 0.000 2.358 72 c HA 0.630 5.199 4.570 -0.000 0.000 0.354 72 c C -0.737 173.127 174.090 -0.377 0.000 1.183 72 c CA -0.277 55.993 56.329 -0.098 0.000 2.150 72 c CB -0.163 42.310 42.510 -0.061 0.000 2.361 72 c HN 0.451 nan 8.230 nan 0.000 0.535 73 Y N 0.422 120.693 120.300 -0.048 0.000 2.479 73 Y HA 0.434 4.984 4.550 -0.000 0.000 0.338 73 Y C -0.139 175.723 175.900 -0.064 0.000 1.055 73 Y CA -0.470 57.603 58.100 -0.046 0.000 1.023 73 Y CB 1.188 39.628 38.460 -0.033 0.000 1.287 73 Y HN 0.599 nan 8.280 nan 0.000 0.447 74 Q N 2.017 121.863 119.800 0.077 0.000 2.282 74 Q HA 0.499 4.839 4.340 -0.000 0.000 0.260 74 Q C -0.521 175.519 176.000 0.067 0.000 0.964 74 Q CA -0.850 54.969 55.803 0.027 0.000 0.880 74 Q CB 1.417 30.137 28.738 -0.030 0.000 1.286 74 Q HN 0.815 nan 8.270 nan 0.000 0.445 75 S N 3.005 118.754 115.700 0.083 0.000 2.549 75 S HA 0.069 4.539 4.470 -0.000 0.000 0.286 75 S C 0.666 175.379 174.600 0.189 0.000 1.314 75 S CA -0.267 58.002 58.200 0.115 0.000 1.062 75 S CB 1.140 64.400 63.200 0.101 0.000 0.865 75 S HN 0.762 nan 8.310 nan 0.000 0.498 76 K N 1.579 122.060 120.400 0.135 0.000 2.148 76 K HA 0.011 4.330 4.320 -0.000 0.000 0.204 76 K C 0.356 177.099 176.600 0.238 0.000 1.050 76 K CA 0.847 57.217 56.287 0.138 0.000 0.942 76 K CB -0.009 32.537 32.500 0.077 0.000 0.724 76 K HN 0.622 nan 8.250 nan 0.000 0.446 77 S N 0.045 115.846 115.700 0.168 0.000 2.648 77 S HA 0.187 4.656 4.470 -0.000 0.000 0.305 77 S C -0.289 174.190 174.600 -0.202 0.000 1.094 77 S CA -0.966 57.258 58.200 0.039 0.000 0.983 77 S CB 1.888 65.093 63.200 0.009 0.000 1.101 77 S HN 0.299 nan 8.310 nan 0.000 0.514 78 T N 0.096 114.383 114.554 -0.445 0.000 2.856 78 T HA 0.529 4.879 4.350 -0.000 0.000 0.306 78 T C -0.164 174.445 174.700 -0.151 0.000 1.062 78 T CA -0.275 61.570 62.100 -0.425 0.000 1.083 78 T CB -0.061 68.602 68.868 -0.342 0.000 0.984 78 T HN 0.477 nan 8.240 nan 0.000 0.542 79 M N 1.080 120.630 119.600 -0.083 0.000 2.572 79 M HA 0.401 4.881 4.480 -0.000 0.000 0.299 79 M C -0.099 176.213 176.300 0.021 0.000 1.205 79 M CA -0.886 54.409 55.300 -0.008 0.000 0.876 79 M CB 2.764 35.380 32.600 0.028 0.000 1.728 79 M HN 0.567 nan 8.290 nan 0.000 0.458 80 R N 2.743 123.273 120.500 0.050 0.000 2.296 80 R HA 0.498 4.837 4.340 -0.000 0.000 0.323 80 R C -0.589 175.801 176.300 0.149 0.000 1.067 80 R CA 0.073 56.229 56.100 0.093 0.000 0.946 80 R CB -0.126 30.235 30.300 0.101 0.000 0.991 80 R HN 0.585 nan 8.270 nan 0.000 0.448 81 I N -1.845 118.805 120.570 0.134 0.000 2.934 81 I HA 0.592 4.762 4.170 -0.000 0.000 0.306 81 I C -0.780 175.416 176.117 0.131 0.000 1.110 81 I CA -0.826 60.519 61.300 0.075 0.000 1.019 81 I CB 2.878 40.899 38.000 0.035 0.000 1.227 81 I HN 0.210 nan 8.210 nan 0.000 0.434 82 T N 2.149 116.765 114.554 0.102 0.000 2.812 82 T HA 0.358 4.707 4.350 -0.000 0.000 0.282 82 T C -1.016 173.749 174.700 0.109 0.000 0.990 82 T CA -0.368 61.835 62.100 0.172 0.000 0.960 82 T CB 1.153 70.216 68.868 0.325 0.000 0.948 82 T HN 0.509 nan 8.240 nan 0.000 0.438 83 D N 1.803 122.249 120.400 0.078 0.000 2.225 83 D HA 0.366 5.006 4.640 -0.000 0.000 0.248 83 D C -0.465 175.895 176.300 0.101 0.000 1.096 83 D CA -0.249 53.773 54.000 0.037 0.000 0.863 83 D CB 1.153 41.973 40.800 0.034 0.000 1.156 83 D HN 0.481 nan 8.370 nan 0.000 0.450 84 c N 3.441 122.082 118.600 0.069 0.000 2.301 84 c HA 0.492 5.062 4.570 -0.000 0.000 0.323 84 c C 0.246 174.451 174.090 0.191 0.000 1.265 84 c CA -0.871 55.530 56.329 0.120 0.000 1.503 84 c CB 0.061 42.558 42.510 -0.022 0.000 2.195 84 c HN 0.337 nan 8.230 nan 0.000 0.477 85 R N 2.077 122.747 120.500 0.283 0.000 2.561 85 R HA 0.375 4.715 4.340 -0.000 0.000 0.297 85 R C -0.514 175.922 176.300 0.227 0.000 0.969 85 R CA -0.541 55.704 56.100 0.242 0.000 0.879 85 R CB 1.857 32.230 30.300 0.123 0.000 1.178 85 R HN 0.725 nan 8.270 nan 0.000 0.445 86 E N 2.161 122.412 120.200 0.085 0.000 2.502 86 E HA -0.048 4.302 4.350 -0.000 0.000 0.261 86 E C 0.348 176.889 176.600 -0.099 0.000 0.974 86 E CA 0.578 56.847 56.400 -0.219 0.000 0.936 86 E CB 0.767 30.341 29.700 -0.209 0.000 0.926 86 E HN 0.509 nan 8.360 nan 0.000 0.459 87 T N 0.051 114.529 114.554 -0.128 0.000 2.754 87 T HA 0.183 4.532 4.350 -0.000 0.000 0.286 87 T C 1.357 176.024 174.700 -0.055 0.000 0.997 87 T CA -0.383 61.682 62.100 -0.058 0.000 0.982 87 T CB 1.266 70.107 68.868 -0.046 0.000 1.027 87 T HN 0.480 nan 8.240 nan 0.000 0.529 88 G N 0.077 108.860 108.800 -0.029 0.000 2.408 88 G HA2 -0.125 3.834 3.960 -0.000 0.000 0.217 88 G HA3 -0.125 3.834 3.960 -0.000 0.000 0.217 88 G C 1.678 176.562 174.900 -0.028 0.000 1.150 88 G CA 0.602 45.688 45.100 -0.023 0.000 0.776 88 G HN 0.701 nan 8.290 nan 0.000 0.542 89 S N 0.042 115.723 115.700 -0.031 0.000 2.481 89 S HA 0.067 4.536 4.470 -0.000 0.000 0.231 89 S C 1.476 176.049 174.600 -0.044 0.000 0.996 89 S CA 0.281 58.463 58.200 -0.030 0.000 0.942 89 S CB -0.058 63.128 63.200 -0.023 0.000 0.768 89 S HN 0.323 nan 8.310 nan 0.000 0.520 90 S N 1.975 117.632 115.700 -0.072 0.000 2.525 90 S HA 0.236 4.705 4.470 -0.000 0.000 0.285 90 S C -0.343 174.221 174.600 -0.060 0.000 1.283 90 S CA -0.069 58.069 58.200 -0.102 0.000 1.072 90 S CB 0.088 63.165 63.200 -0.206 0.000 0.867 90 S HN 0.374 nan 8.310 nan 0.000 0.492 91 K N 4.248 124.627 120.400 -0.035 0.000 2.565 91 K HA 0.156 4.476 4.320 -0.000 0.000 0.251 91 K C -1.433 175.193 176.600 0.043 0.000 0.956 91 K CA -0.760 55.535 56.287 0.013 0.000 0.809 91 K CB 0.924 33.431 32.500 0.011 0.000 1.267 91 K HN 0.689 nan 8.250 nan 0.000 0.438 92 Y N 5.490 125.774 120.300 -0.026 0.000 2.805 92 Y HA -0.010 4.540 4.550 0.000 0.000 0.337 92 Y C -1.445 174.452 175.900 -0.005 0.000 1.252 92 Y CA -0.312 57.782 58.100 -0.010 0.000 1.515 92 Y CB 0.800 39.260 38.460 -0.000 0.000 1.305 92 Y HN 0.519 nan 8.280 nan 0.000 0.600 93 P HA 0.082 nan 4.420 nan 0.000 0.257 93 P C -1.158 175.911 177.300 -0.384 0.000 1.325 93 P CA 0.395 62.847 63.100 -1.080 0.000 0.850 93 P CB -0.092 30.994 31.700 -1.023 0.000 1.324 94 N N 0.056 118.640 118.700 -0.193 0.000 3.229 94 N HA 0.153 4.893 4.740 -0.000 0.000 0.275 94 N C -0.510 174.966 175.510 -0.057 0.000 1.225 94 N CA -0.395 52.597 53.050 -0.096 0.000 1.119 94 N CB -0.187 38.257 38.487 -0.072 0.000 1.392 94 N HN 0.060 nan 8.380 nan 0.000 0.520 95 c N 1.659 120.246 118.600 -0.023 0.000 2.632 95 c HA 0.573 5.143 4.570 -0.000 0.000 0.415 95 c C 0.957 174.991 174.090 -0.093 0.000 1.332 95 c CA -0.690 55.613 56.329 -0.045 0.000 1.874 95 c CB -1.257 41.329 42.510 0.127 0.000 2.596 95 c HN 0.585 nan 8.230 nan 0.000 0.590 96 A N 3.573 126.216 122.820 -0.296 0.000 2.374 96 A HA 0.808 5.128 4.320 -0.000 0.000 0.305 96 A C -1.411 175.942 177.584 -0.385 0.000 1.053 96 A CA -0.364 51.558 52.037 -0.191 0.000 0.726 96 A CB 0.720 19.660 19.000 -0.099 0.000 1.229 96 A HN 0.793 nan 8.150 nan 0.000 0.431 97 Y N 1.124 121.445 120.300 0.036 0.000 2.462 97 Y HA 0.495 5.045 4.550 -0.001 0.000 0.346 97 Y C 0.351 176.283 175.900 0.052 0.000 0.976 97 Y CA -0.820 57.309 58.100 0.047 0.000 1.044 97 Y CB 2.002 40.499 38.460 0.060 0.000 1.230 97 Y HN 0.532 nan 8.280 nan 0.000 0.455 98 K N 1.924 122.448 120.400 0.208 0.000 2.227 98 K HA 0.356 4.676 4.320 -0.000 0.000 0.280 98 K C -0.942 175.764 176.600 0.176 0.000 1.041 98 K CA -0.126 56.251 56.287 0.150 0.000 0.905 98 K CB 1.014 33.574 32.500 0.099 0.000 1.068 98 K HN 0.743 nan 8.250 nan 0.000 0.470 99 T N 3.231 117.877 114.554 0.154 0.000 2.744 99 T HA 0.295 4.644 4.350 -0.000 0.000 0.291 99 T C -0.298 174.464 174.700 0.104 0.000 0.957 99 T CA -0.476 61.720 62.100 0.160 0.000 1.002 99 T CB 0.848 69.825 68.868 0.182 0.000 0.919 99 T HN 0.621 nan 8.240 nan 0.000 0.468 100 T N 1.733 116.345 114.554 0.097 0.000 2.881 100 T HA 0.544 4.894 4.350 -0.000 0.000 0.290 100 T C -0.846 173.886 174.700 0.054 0.000 1.000 100 T CA -1.084 61.053 62.100 0.062 0.000 0.978 100 T CB 1.428 70.331 68.868 0.059 0.000 0.997 100 T HN 0.456 nan 8.240 nan 0.000 0.443 101 Q N 1.743 121.560 119.800 0.027 0.000 2.307 101 Q HA 0.710 5.049 4.340 -0.000 0.000 0.262 101 Q C -0.220 175.794 176.000 0.025 0.000 0.961 101 Q CA -1.019 54.797 55.803 0.021 0.000 0.882 101 Q CB 2.236 30.958 28.738 -0.028 0.000 1.264 101 Q HN 0.807 nan 8.270 nan 0.000 0.446 102 V N -1.154 118.783 119.914 0.039 0.000 3.181 102 V HA 0.573 4.693 4.120 -0.000 0.000 0.308 102 V C -1.134 174.980 176.094 0.033 0.000 1.214 102 V CA -1.118 61.202 62.300 0.033 0.000 1.053 102 V CB 2.445 34.292 31.823 0.039 0.000 1.069 102 V HN 0.727 nan 8.190 nan 0.000 0.441 103 E N 1.218 121.429 120.200 0.017 0.000 2.145 103 E HA 0.636 4.986 4.350 -0.000 0.000 0.262 103 E C -1.177 175.413 176.600 -0.017 0.000 0.883 103 E CA -0.626 55.773 56.400 -0.001 0.000 0.748 103 E CB 2.070 31.760 29.700 -0.017 0.000 1.140 103 E HN 0.639 nan 8.360 nan 0.000 0.417 104 K N 1.329 121.719 120.400 -0.017 0.000 2.512 104 K HA 0.371 4.691 4.320 -0.000 0.000 0.263 104 K C -0.732 175.833 176.600 -0.059 0.000 0.966 104 K CA -0.963 55.317 56.287 -0.012 0.000 0.851 104 K CB 1.842 34.384 32.500 0.070 0.000 1.395 104 K HN 0.436 nan 8.250 nan 0.000 0.440 105 H N 1.672 120.761 119.070 0.031 0.000 2.815 105 H HA 0.148 4.704 4.556 -0.000 0.000 0.350 105 H C 0.154 175.485 175.328 0.004 0.000 1.080 105 H CA 0.307 56.364 56.048 0.015 0.000 1.433 105 H CB 0.549 30.312 29.762 0.001 0.000 1.432 105 H HN 0.479 nan 8.280 nan 0.000 0.592 106 I N 0.222 120.844 120.570 0.086 0.000 2.607 106 I HA 0.510 4.679 4.170 -0.000 0.000 0.305 106 I C -0.525 175.496 176.117 -0.160 0.000 0.995 106 I CA -0.929 60.330 61.300 -0.069 0.000 1.148 106 I CB 1.633 39.607 38.000 -0.044 0.000 1.323 106 I HN 0.319 nan 8.210 nan 0.000 0.461 107 I N 6.084 126.433 120.570 -0.368 0.000 2.418 107 I HA 0.471 4.641 4.170 -0.000 0.000 0.287 107 I C -0.401 175.453 176.117 -0.439 0.000 1.008 107 I CA -0.928 60.202 61.300 -0.283 0.000 1.104 107 I CB 1.905 39.784 38.000 -0.202 0.000 1.264 107 I HN 0.562 nan 8.210 nan 0.000 0.438 108 V N 2.799 122.578 119.914 -0.224 0.000 2.864 108 V HA 0.908 5.028 4.120 -0.000 0.000 0.314 108 V C 0.034 176.144 176.094 0.028 0.000 1.073 108 V CA -0.740 61.458 62.300 -0.171 0.000 0.956 108 V CB 1.712 33.473 31.823 -0.103 0.000 1.023 108 V HN 0.741 nan 8.190 nan 0.000 0.435 109 A N 2.136 125.010 122.820 0.088 0.000 2.331 109 A HA 0.700 5.020 4.320 -0.000 0.000 0.283 109 A C 0.003 177.676 177.584 0.149 0.000 1.142 109 A CA -0.261 51.877 52.037 0.170 0.000 0.812 109 A CB 0.211 19.335 19.000 0.207 0.000 1.074 109 A HN 1.170 nan 8.150 nan 0.000 0.497 110 c N 1.480 120.191 118.600 0.184 0.000 2.417 110 c HA 0.936 5.506 4.570 -0.000 0.000 0.324 110 c C 0.814 174.954 174.090 0.084 0.000 1.240 110 c CA 0.034 56.412 56.329 0.083 0.000 1.632 110 c CB 0.870 43.344 42.510 -0.061 0.000 2.241 110 c HN 1.200 nan 8.230 nan 0.000 0.499 111 G N 0.625 109.451 108.800 0.042 0.000 2.682 111 G HA2 0.812 4.772 3.960 -0.000 0.000 0.290 111 G HA3 0.812 4.772 3.960 -0.000 0.000 0.290 111 G C -0.424 174.486 174.900 0.018 0.000 1.425 111 G CA 0.412 45.534 45.100 0.037 0.000 0.807 111 G HN 1.765 nan 8.290 nan 0.000 0.482 112 G N -0.735 108.074 108.800 0.016 0.000 2.760 112 G HA2 0.156 4.116 3.960 -0.000 0.000 0.246 112 G HA3 0.156 4.116 3.960 -0.000 0.000 0.246 112 G C -0.552 174.350 174.900 0.003 0.000 1.359 112 G CA 0.122 45.227 45.100 0.009 0.000 0.861 112 G HN 0.892 nan 8.290 nan 0.000 0.541 113 K N 0.838 121.238 120.400 0.001 0.000 2.578 113 K HA 0.549 4.869 4.320 -0.000 0.000 0.250 113 K C -2.127 174.471 176.600 -0.004 0.000 0.955 113 K CA -1.324 54.961 56.287 -0.003 0.000 0.825 113 K CB 1.303 33.803 32.500 -0.000 0.000 1.151 113 K HN 0.582 nan 8.250 nan 0.000 0.432 114 P HA 0.023 nan 4.420 nan 0.000 0.269 114 P C -0.773 176.514 177.300 -0.021 0.000 1.215 114 P CA -0.481 62.609 63.100 -0.016 0.000 0.780 114 P CB 0.868 32.557 31.700 -0.019 0.000 0.898 115 S N 0.850 116.529 115.700 -0.035 0.000 2.465 115 S HA 0.382 4.851 4.470 -0.000 0.000 0.280 115 S C -0.068 174.492 174.600 -0.067 0.000 1.232 115 S CA -0.586 57.585 58.200 -0.048 0.000 1.066 115 S CB -0.889 62.269 63.200 -0.072 0.000 0.929 115 S HN 0.349 nan 8.310 nan 0.000 0.494 116 V N 3.235 123.124 119.914 -0.042 0.000 3.102 116 V HA 0.772 4.892 4.120 -0.000 0.000 0.312 116 V C -2.993 173.091 176.094 -0.017 0.000 1.135 116 V CA -3.042 59.236 62.300 -0.037 0.000 1.022 116 V CB 1.216 33.030 31.823 -0.016 0.000 1.056 116 V HN 0.536 nan 8.190 nan 0.000 0.436 117 P HA 0.252 nan 4.420 nan 0.000 0.267 117 P C 0.498 177.825 177.300 0.045 0.000 1.205 117 P CA 0.350 63.462 63.100 0.020 0.000 0.765 117 P CB 0.952 32.665 31.700 0.022 0.000 0.828 118 V N -0.214 119.744 119.914 0.074 0.000 3.548 118 V HA 0.303 4.423 4.120 -0.000 0.000 0.279 118 V C 0.308 176.498 176.094 0.161 0.000 1.446 118 V CA 0.462 62.817 62.300 0.092 0.000 1.023 118 V CB -0.498 31.370 31.823 0.075 0.000 0.820 118 V HN 0.606 nan 8.190 nan 0.000 0.438 119 H N -0.549 118.549 119.070 0.047 0.000 3.038 119 H HA 0.442 4.998 4.556 -0.000 0.000 0.362 119 H C -2.315 173.064 175.328 0.085 0.000 1.167 119 H CA -0.659 55.426 56.048 0.062 0.000 1.197 119 H CB 2.564 32.349 29.762 0.038 0.000 1.840 119 H HN 0.183 nan 8.280 nan 0.000 0.540 120 F N 4.373 123.962 119.950 -0.602 0.000 2.391 120 F HA 0.146 4.673 4.527 0.000 0.000 0.359 120 F C 0.641 175.918 175.800 -0.872 0.000 1.122 120 F CA -0.207 57.475 58.000 -0.530 0.000 1.120 120 F CB 0.942 39.756 39.000 -0.311 0.000 1.142 120 F HN 0.691 nan 8.300 nan 0.000 0.483 121 D N 3.566 123.503 120.400 -0.772 0.000 2.197 121 D HA 0.369 5.008 4.640 -0.000 0.000 0.212 121 D C -0.283 175.913 176.300 -0.173 0.000 0.963 121 D CA 1.183 54.971 54.000 -0.354 0.000 0.864 121 D CB 0.443 41.163 40.800 -0.133 0.000 1.009 121 D HN 0.590 nan 8.370 nan 0.000 0.479 122 A N -1.113 121.486 122.820 -0.368 0.000 2.567 122 A HA 0.557 4.877 4.320 -0.000 0.000 0.291 122 A C -1.248 176.246 177.584 -0.150 0.000 1.048 122 A CA -0.342 51.635 52.037 -0.100 0.000 0.661 122 A CB 0.751 19.719 19.000 -0.053 0.000 1.288 122 A HN 0.143 nan 8.150 nan 0.000 0.424 123 S N -0.386 115.370 115.700 0.093 0.000 2.568 123 S HA 0.891 5.361 4.470 -0.000 0.000 0.302 123 S C -0.539 174.108 174.600 0.078 0.000 1.082 123 S CA -0.239 58.024 58.200 0.106 0.000 1.009 123 S CB 1.508 64.839 63.200 0.218 0.000 1.069 123 S HN 2.264 nan 8.310 nan 0.000 0.500 124 V N 0.000 119.969 119.914 0.092 0.000 2.409 124 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 124 V CA 0.000 62.351 62.300 0.086 0.000 1.235 124 V CB 0.000 31.844 31.823 0.035 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556