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 3djo_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 0.015 0.000 0.988 1 K CA 0.000 56.295 56.287 0.013 0.000 0.838 1 K CB 0.000 32.508 32.500 0.013 0.000 1.064 2 E N 2.814 123.023 120.200 0.016 0.000 2.558 2 E HA 0.041 4.390 4.350 -0.000 0.000 0.255 2 E C -0.412 176.203 176.600 0.023 0.000 0.968 2 E CA 0.256 56.667 56.400 0.018 0.000 0.939 2 E CB 0.473 30.183 29.700 0.016 0.000 0.921 2 E HN 0.599 nan 8.360 nan 0.000 0.477 3 S N 3.356 119.071 115.700 0.026 0.000 2.579 3 S HA 0.202 4.672 4.470 -0.000 0.000 0.275 3 S C 1.145 175.771 174.600 0.044 0.000 1.345 3 S CA -0.153 58.065 58.200 0.030 0.000 1.031 3 S CB 1.689 64.905 63.200 0.027 0.000 0.892 3 S HN 0.629 nan 8.310 nan 0.000 0.529 4 A N 2.966 125.813 122.820 0.046 0.000 1.908 4 A HA 0.120 4.440 4.320 -0.000 0.000 0.218 4 A C 2.445 180.089 177.584 0.100 0.000 1.181 4 A CA 1.873 53.951 52.037 0.068 0.000 0.627 4 A CB -1.701 17.330 19.000 0.051 0.000 0.818 4 A HN 1.424 nan 8.150 nan 0.000 0.445 5 A N -0.118 122.744 122.820 0.070 0.000 1.883 5 A HA 0.112 4.432 4.320 -0.000 0.000 0.217 5 A C 2.518 180.180 177.584 0.130 0.000 1.186 5 A CA 2.292 54.377 52.037 0.081 0.000 0.624 5 A CB -1.057 17.964 19.000 0.035 0.000 0.822 5 A HN 1.107 nan 8.150 nan 0.000 0.444 6 A N -0.448 122.424 122.820 0.086 0.000 1.930 6 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 6 A C 2.125 179.754 177.584 0.074 0.000 1.175 6 A CA 1.920 54.000 52.037 0.072 0.000 0.627 6 A CB -0.422 18.602 19.000 0.040 0.000 0.815 6 A HN 0.578 nan 8.150 nan 0.000 0.443 7 K N -1.406 119.042 120.400 0.081 0.000 2.057 7 K HA -0.161 4.159 4.320 -0.000 0.000 0.207 7 K C 1.792 178.437 176.600 0.075 0.000 1.049 7 K CA 1.612 57.933 56.287 0.057 0.000 0.931 7 K CB -0.339 32.196 32.500 0.059 0.000 0.714 7 K HN 0.391 nan 8.250 nan 0.000 0.440 8 F N 2.297 122.276 119.950 0.048 0.000 2.102 8 F HA -0.163 4.363 4.527 -0.003 0.000 0.298 8 F C 1.869 177.723 175.800 0.089 0.000 1.105 8 F CA 1.740 59.818 58.000 0.130 0.000 1.239 8 F CB -0.026 39.050 39.000 0.127 0.000 0.991 8 F HN 0.133 nan 8.300 nan 0.000 0.474 9 E N -0.043 120.296 120.200 0.230 0.000 2.051 9 E HA -0.275 4.075 4.350 -0.000 0.000 0.192 9 E C 2.351 178.921 176.600 -0.049 0.000 0.991 9 E CA 1.258 57.722 56.400 0.108 0.000 0.799 9 E CB -0.344 29.433 29.700 0.127 0.000 0.748 9 E HN 0.408 nan 8.360 nan 0.000 0.449 10 R N 1.081 121.546 120.500 -0.058 0.000 2.083 10 R HA -0.197 4.143 4.340 -0.000 0.000 0.237 10 R C 2.169 178.351 176.300 -0.196 0.000 1.137 10 R CA 1.758 57.798 56.100 -0.100 0.000 0.951 10 R CB 0.005 30.261 30.300 -0.073 0.000 0.851 10 R HN 0.193 nan 8.270 nan 0.000 0.434 11 Q N -1.620 117.982 119.800 -0.330 0.000 2.245 11 Q HA -0.078 4.261 4.340 -0.000 0.000 0.201 11 Q C 0.997 176.555 176.000 -0.738 0.000 0.955 11 Q CA 0.852 56.311 55.803 -0.573 0.000 0.870 11 Q CB 0.423 28.679 28.738 -0.804 0.000 0.945 11 Q HN 0.588 nan 8.270 nan 0.000 0.461 12 H N -2.173 116.653 119.070 -0.407 0.000 3.440 12 H HA 0.245 4.801 4.556 0.000 0.000 0.259 12 H C -0.015 175.125 175.328 -0.313 0.000 1.120 12 H CA 0.018 55.774 56.048 -0.486 0.000 1.191 12 H CB 0.948 30.094 29.762 -1.026 0.000 1.537 12 H HN 0.080 nan 8.280 nan 0.000 0.547 13 M N 1.440 120.963 119.600 -0.128 0.000 2.129 13 M HA 0.212 4.692 4.480 -0.000 0.000 0.348 13 M C -0.527 175.759 176.300 -0.024 0.000 1.116 13 M CA -0.270 55.016 55.300 -0.024 0.000 1.022 13 M CB 1.468 34.092 32.600 0.040 0.000 1.599 13 M HN -0.029 nan 8.290 nan 0.000 0.449 14 D N 1.906 122.302 120.400 -0.007 0.000 2.735 14 D HA 0.227 4.867 4.640 -0.000 0.000 0.291 14 D C -0.868 175.436 176.300 0.006 0.000 1.205 14 D CA 0.000 53.996 54.000 -0.007 0.000 0.777 14 D CB 0.758 41.548 40.800 -0.016 0.000 1.234 14 D HN 0.354 nan 8.370 nan 0.000 0.520 15 S N 0.539 116.246 115.700 0.013 0.000 2.537 15 S HA 0.639 5.109 4.470 -0.000 0.000 0.286 15 S C 0.573 175.180 174.600 0.012 0.000 1.299 15 S CA 0.320 58.530 58.200 0.017 0.000 1.067 15 S CB 1.115 64.328 63.200 0.021 0.000 0.864 15 S HN 0.637 nan 8.310 nan 0.000 0.494 16 G N 2.424 111.231 108.800 0.012 0.000 2.339 16 G HA2 0.125 4.085 3.960 -0.000 0.000 0.302 16 G HA3 0.125 4.085 3.960 -0.000 0.000 0.302 16 G C -0.160 174.747 174.900 0.010 0.000 1.425 16 G CA -0.810 44.296 45.100 0.011 0.000 0.899 16 G HN 0.449 nan 8.290 nan 0.000 0.619 17 N N -0.484 118.222 118.700 0.010 0.000 2.333 17 N HA 0.083 4.823 4.740 -0.000 0.000 0.178 17 N C 0.857 176.372 175.510 0.009 0.000 1.018 17 N CA 1.284 54.339 53.050 0.009 0.000 0.882 17 N CB 0.330 38.822 38.487 0.008 0.000 0.984 17 N HN 0.364 nan 8.380 nan 0.000 0.434 18 S N 1.141 116.847 115.700 0.010 0.000 2.235 18 S HA 0.236 4.705 4.470 -0.000 0.000 0.152 18 S C -1.894 172.713 174.600 0.012 0.000 1.649 18 S CA -0.879 57.327 58.200 0.010 0.000 1.277 18 S CB 1.924 65.131 63.200 0.011 0.000 1.299 18 S HN 0.160 nan 8.310 nan 0.000 0.388 19 P HA -0.112 nan 4.420 nan 0.000 0.218 19 P C 1.294 178.600 177.300 0.009 0.000 1.148 19 P CA 1.161 64.265 63.100 0.008 0.000 0.822 19 P CB 0.042 31.744 31.700 0.003 0.000 0.784 20 S N -2.064 113.641 115.700 0.009 0.000 2.535 20 S HA 0.090 4.559 4.470 -0.000 0.000 0.214 20 S C 1.097 175.707 174.600 0.016 0.000 0.980 20 S CA -0.292 57.914 58.200 0.010 0.000 0.907 20 S CB -0.810 62.392 63.200 0.004 0.000 0.790 20 S HN 0.084 nan 8.310 nan 0.000 0.510 21 S N 2.324 118.035 115.700 0.017 0.000 2.554 21 S HA 0.054 4.524 4.470 -0.000 0.000 0.290 21 S C 1.586 176.205 174.600 0.032 0.000 1.309 21 S CA 0.336 58.547 58.200 0.019 0.000 1.047 21 S CB 0.434 63.646 63.200 0.020 0.000 0.828 21 S HN 0.689 nan 8.310 nan 0.000 0.509 22 S N 3.077 118.789 115.700 0.020 0.000 2.419 22 S HA -0.150 4.319 4.470 -0.000 0.000 0.235 22 S C 2.030 176.667 174.600 0.062 0.000 1.019 22 S CA 1.348 59.561 58.200 0.022 0.000 0.982 22 S CB -1.064 62.121 63.200 -0.025 0.000 0.789 22 S HN 1.056 nan 8.310 nan 0.000 0.490 23 S N 1.878 117.610 115.700 0.053 0.000 2.442 23 S HA -0.049 4.421 4.470 -0.000 0.000 0.236 23 S C 1.423 176.081 174.600 0.096 0.000 1.007 23 S CA 1.179 59.421 58.200 0.070 0.000 0.965 23 S CB -0.853 62.377 63.200 0.050 0.000 0.773 23 S HN 0.651 nan 8.310 nan 0.000 0.504 24 N N -0.318 118.436 118.700 0.090 0.000 2.398 24 N HA 0.181 4.921 4.740 -0.000 0.000 0.188 24 N C 1.062 176.626 175.510 0.090 0.000 1.122 24 N CA 0.127 53.226 53.050 0.081 0.000 0.866 24 N CB -0.219 38.297 38.487 0.048 0.000 0.970 24 N HN 0.537 nan 8.380 nan 0.000 0.462 25 Y N 0.549 120.842 120.300 -0.011 0.000 2.081 25 Y HA -0.371 4.179 4.550 -0.001 0.000 0.280 25 Y C 2.066 177.930 175.900 -0.060 0.000 1.163 25 Y CA 1.604 59.675 58.100 -0.049 0.000 1.135 25 Y CB -0.574 37.854 38.460 -0.054 0.000 0.970 25 Y HN 0.119 nan 8.280 nan 0.000 0.498 26 c N 0.991 119.606 118.600 0.025 0.000 2.429 26 c HA -0.190 4.380 4.570 -0.000 0.000 0.277 26 c C 2.516 176.520 174.090 -0.142 0.000 1.262 26 c CA 1.248 57.517 56.329 -0.099 0.000 1.733 26 c CB -1.422 41.144 42.510 0.093 0.000 2.010 26 c HN 0.652 nan 8.230 nan 0.000 0.483 27 N N 1.243 119.964 118.700 0.035 0.000 2.069 27 N HA -0.095 4.644 4.740 -0.000 0.000 0.191 27 N C 1.616 177.105 175.510 -0.036 0.000 1.031 27 N CA 1.307 54.412 53.050 0.091 0.000 0.852 27 N CB -0.619 37.931 38.487 0.104 0.000 1.018 27 N HN 0.504 nan 8.380 nan 0.000 0.423 28 L N 0.057 121.212 121.223 -0.113 0.000 2.027 28 L HA -0.070 4.269 4.340 -0.000 0.000 0.206 28 L C 2.368 179.093 176.870 -0.241 0.000 1.074 28 L CA 0.871 55.618 54.840 -0.155 0.000 0.745 28 L CB -0.326 41.636 42.059 -0.161 0.000 0.898 28 L HN 0.135 nan 8.230 nan 0.000 0.433 29 M N -0.997 118.342 119.600 -0.434 0.000 2.132 29 M HA -0.147 4.333 4.480 -0.000 0.000 0.263 29 M C 2.384 178.544 176.300 -0.233 0.000 1.065 29 M CA 1.623 56.603 55.300 -0.533 0.000 1.122 29 M CB -0.681 31.223 32.600 -1.161 0.000 1.365 29 M HN 0.241 nan 8.290 nan 0.000 0.411 30 M N -0.853 118.626 119.600 -0.203 0.000 2.213 30 M HA -0.204 4.275 4.480 -0.000 0.000 0.263 30 M C 2.548 178.817 176.300 -0.052 0.000 1.062 30 M CA 1.200 56.410 55.300 -0.151 0.000 1.105 30 M CB -1.750 30.553 32.600 -0.496 0.000 1.385 30 M HN 0.475 nan 8.290 nan 0.000 0.417 31 C N -0.188 119.083 119.300 -0.047 0.000 2.508 31 C HA -0.162 4.298 4.460 -0.000 0.000 0.280 31 C C 3.250 178.224 174.990 -0.027 0.000 1.262 31 C CA 1.300 60.312 59.018 -0.011 0.000 1.706 31 C CB -1.170 26.562 27.740 -0.013 0.000 2.078 31 C HN 0.734 nan 8.230 nan 0.000 0.480 32 C N 2.078 121.339 119.300 -0.065 0.000 2.413 32 C HA -0.001 4.458 4.460 -0.000 0.000 0.276 32 C C 2.584 177.553 174.990 -0.034 0.000 1.248 32 C CA 1.011 59.992 59.018 -0.062 0.000 1.742 32 C CB -1.499 26.181 27.740 -0.101 0.000 2.017 32 C HN 0.650 nan 8.230 nan 0.000 0.481 33 R N 0.675 121.163 120.500 -0.020 0.000 2.335 33 R HA 0.089 4.429 4.340 -0.000 0.000 0.223 33 R C 0.370 176.687 176.300 0.028 0.000 0.940 33 R CA 0.155 56.271 56.100 0.028 0.000 1.086 33 R CB -0.409 29.959 30.300 0.113 0.000 1.073 33 R HN 0.571 nan 8.270 nan 0.000 0.504 34 K N -0.278 120.132 120.400 0.018 0.000 3.161 34 K HA -0.174 4.145 4.320 -0.000 0.000 0.270 34 K C 0.295 176.912 176.600 0.029 0.000 1.115 34 K CA 0.766 57.067 56.287 0.024 0.000 0.789 34 K CB -2.166 30.345 32.500 0.020 0.000 1.256 34 K HN 0.312 nan 8.250 nan 0.000 0.492 35 M N -0.313 119.305 119.600 0.031 0.000 2.484 35 M HA 0.017 4.497 4.480 -0.000 0.000 0.307 35 M C 0.775 177.129 176.300 0.089 0.000 1.149 35 M CA 0.468 55.788 55.300 0.033 0.000 0.972 35 M CB 0.654 33.247 32.600 -0.012 0.000 1.400 35 M HN 0.224 nan 8.290 nan 0.000 0.508 36 T N -3.026 111.597 114.554 0.116 0.000 3.380 36 T HA 0.299 4.649 4.350 -0.000 0.000 0.289 36 T C -0.058 174.783 174.700 0.235 0.000 1.012 36 T CA -0.560 61.659 62.100 0.200 0.000 0.944 36 T CB 0.097 69.097 68.868 0.220 0.000 1.172 36 T HN 0.222 nan 8.240 nan 0.000 0.502 37 Q N 0.906 120.791 119.800 0.141 0.000 2.340 37 Q HA 0.536 4.876 4.340 -0.000 0.000 0.259 37 Q C 1.087 177.095 176.000 0.014 0.000 0.964 37 Q CA -0.162 55.719 55.803 0.131 0.000 0.900 37 Q CB 1.466 30.249 28.738 0.074 0.000 1.228 37 Q HN 0.553 nan 8.270 nan 0.000 0.449 38 G N 2.759 111.514 108.800 -0.075 0.000 2.579 38 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.222 38 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.222 38 G C 0.104 174.433 174.900 -0.952 0.000 1.201 38 G CA 0.594 45.453 45.100 -0.403 0.000 0.710 38 G HN 0.595 nan 8.290 nan 0.000 0.516 39 K N 0.152 120.211 120.400 -0.569 0.000 2.555 39 K HA 0.586 4.905 4.320 -0.000 0.000 0.279 39 K C -0.787 175.795 176.600 -0.030 0.000 0.986 39 K CA -0.174 55.854 56.287 -0.432 0.000 0.880 39 K CB 1.045 33.403 32.500 -0.238 0.000 1.474 39 K HN 0.456 nan 8.250 nan 0.000 0.433 40 c N 1.936 120.598 118.600 0.103 0.000 2.482 40 c HA 0.287 4.856 4.570 -0.000 0.000 0.378 40 c C 0.579 174.758 174.090 0.149 0.000 1.284 40 c CA -0.524 55.916 56.329 0.186 0.000 1.826 40 c CB -0.692 41.891 42.510 0.122 0.000 2.473 40 c HN 0.786 nan 8.230 nan 0.000 0.562 41 K N 4.527 125.042 120.400 0.192 0.000 2.436 41 K HA 0.056 4.375 4.320 -0.000 0.000 0.282 41 K C -1.547 175.183 176.600 0.218 0.000 1.044 41 K CA -0.675 55.697 56.287 0.141 0.000 1.028 41 K CB 0.703 33.250 32.500 0.078 0.000 0.919 41 K HN 0.377 nan 8.250 nan 0.000 0.474 42 P HA -0.099 nan 4.420 nan 0.000 0.216 42 P C -0.564 176.834 177.300 0.164 0.000 1.153 42 P CA 0.558 63.730 63.100 0.120 0.000 0.844 42 P CB 0.354 32.090 31.700 0.060 0.000 0.787 43 V N -0.594 119.383 119.914 0.104 0.000 2.733 43 V HA 0.492 4.612 4.120 -0.000 0.000 0.306 43 V C -0.852 175.214 176.094 -0.046 0.000 1.084 43 V CA -0.575 61.757 62.300 0.054 0.000 0.905 43 V CB 1.905 33.748 31.823 0.034 0.000 1.010 43 V HN -0.050 nan 8.190 nan 0.000 0.424 44 N N 1.432 120.048 118.700 -0.139 0.000 2.406 44 N HA 0.575 5.315 4.740 -0.000 0.000 0.283 44 N C -1.129 174.084 175.510 -0.496 0.000 1.074 44 N CA -0.281 52.560 53.050 -0.349 0.000 0.916 44 N CB 2.317 40.550 38.487 -0.422 0.000 1.639 44 N HN 0.624 nan 8.380 nan 0.000 0.485 45 T N 2.676 116.782 114.554 -0.747 0.000 2.794 45 T HA 0.497 4.847 4.350 -0.000 0.000 0.280 45 T C -0.816 173.327 174.700 -0.928 0.000 0.987 45 T CA -0.126 61.477 62.100 -0.827 0.000 0.993 45 T CB 0.164 68.237 68.868 -1.325 0.000 0.939 45 T HN 0.239 nan 8.240 nan 0.000 0.449 46 F N 1.605 121.352 119.950 -0.340 0.000 2.450 46 F HA 0.589 5.117 4.527 0.001 0.000 0.332 46 F C 0.084 175.611 175.800 -0.455 0.000 1.093 46 F CA -1.026 56.786 58.000 -0.313 0.000 1.003 46 F CB 1.415 40.329 39.000 -0.144 0.000 1.151 46 F HN 0.185 nan 8.300 nan 0.000 0.474 47 V N 3.233 123.025 119.914 -0.204 0.000 2.459 47 V HA 0.242 4.362 4.120 -0.000 0.000 0.295 47 V C 0.232 176.161 176.094 -0.276 0.000 1.029 47 V CA -0.689 61.485 62.300 -0.210 0.000 0.874 47 V CB 1.362 33.189 31.823 0.007 0.000 0.985 47 V HN 0.762 nan 8.190 nan 0.000 0.438 48 H N 1.200 120.312 119.070 0.069 0.000 2.586 48 H HA 0.287 4.843 4.556 -0.000 0.000 0.273 48 H C 0.514 175.859 175.328 0.028 0.000 0.997 48 H CA -0.154 55.916 56.048 0.037 0.000 1.177 48 H CB 0.679 30.440 29.762 -0.003 0.000 1.471 48 H HN 0.591 nan 8.280 nan 0.000 0.538 49 E N 0.975 121.235 120.200 0.099 0.000 2.342 49 E HA 0.061 4.411 4.350 -0.000 0.000 0.257 49 E C 0.355 176.989 176.600 0.056 0.000 1.150 49 E CA -0.321 56.120 56.400 0.069 0.000 0.926 49 E CB 1.332 31.064 29.700 0.052 0.000 1.074 49 E HN -0.031 nan 8.360 nan 0.000 0.449 50 S N 0.499 116.224 115.700 0.042 0.000 2.558 50 S HA -0.098 4.372 4.470 -0.000 0.000 0.291 50 S C 1.297 175.916 174.600 0.032 0.000 1.306 50 S CA -0.427 57.793 58.200 0.033 0.000 1.056 50 S CB 0.148 63.362 63.200 0.024 0.000 0.836 50 S HN 0.470 nan 8.310 nan 0.000 0.504 51 L N 6.086 127.327 121.223 0.030 0.000 2.079 51 L HA -0.035 4.305 4.340 -0.000 0.000 0.210 51 L C 2.408 179.287 176.870 0.016 0.000 1.081 51 L CA 2.563 57.419 54.840 0.026 0.000 0.752 51 L CB -1.289 40.784 42.059 0.024 0.000 0.896 51 L HN 0.868 nan 8.230 nan 0.000 0.433 52 A N -0.985 121.842 122.820 0.012 0.000 1.908 52 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 52 A C 2.021 179.607 177.584 0.003 0.000 1.181 52 A CA 1.937 53.977 52.037 0.005 0.000 0.627 52 A CB -0.772 18.231 19.000 0.004 0.000 0.818 52 A HN 0.514 nan 8.150 nan 0.000 0.445 53 D N -0.484 119.922 120.400 0.011 0.000 2.144 53 D HA -0.071 4.569 4.640 -0.000 0.000 0.200 53 D C 2.072 178.378 176.300 0.011 0.000 0.978 53 D CA 1.312 55.319 54.000 0.012 0.000 0.833 53 D CB -0.230 40.582 40.800 0.020 0.000 0.961 53 D HN 0.237 nan 8.370 nan 0.000 0.470 54 V N 0.909 120.833 119.914 0.017 0.000 2.379 54 V HA -0.185 3.935 4.120 -0.000 0.000 0.245 54 V C 2.281 178.372 176.094 -0.006 0.000 1.044 54 V CA 1.344 63.655 62.300 0.018 0.000 1.036 54 V CB -0.330 31.516 31.823 0.039 0.000 0.664 54 V HN 0.134 nan 8.190 nan 0.000 0.453 55 K N 0.580 120.974 120.400 -0.011 0.000 2.103 55 K HA -0.153 4.167 4.320 -0.000 0.000 0.207 55 K C 2.266 178.830 176.600 -0.060 0.000 1.048 55 K CA 1.471 57.738 56.287 -0.034 0.000 0.930 55 K CB -0.450 32.035 32.500 -0.025 0.000 0.716 55 K HN 0.474 nan 8.250 nan 0.000 0.444 56 A N 1.038 123.833 122.820 -0.042 0.000 2.024 56 A HA -0.126 4.194 4.320 -0.000 0.000 0.220 56 A C 2.263 179.805 177.584 -0.070 0.000 1.164 56 A CA 1.302 53.309 52.037 -0.049 0.000 0.643 56 A CB -0.605 18.382 19.000 -0.021 0.000 0.806 56 A HN 0.086 nan 8.150 nan 0.000 0.451 57 V N -0.803 119.076 119.914 -0.059 0.000 2.469 57 V HA -0.336 3.784 4.120 -0.000 0.000 0.251 57 V C 2.338 178.326 176.094 -0.177 0.000 1.064 57 V CA 1.893 64.163 62.300 -0.051 0.000 1.066 57 V CB -1.224 30.590 31.823 -0.014 0.000 0.667 57 V HN 0.712 nan 8.190 nan 0.000 0.461 58 c N -0.141 118.270 118.600 -0.315 0.000 2.485 58 c HA -0.005 4.565 4.570 -0.000 0.000 0.283 58 c C 2.314 175.922 174.090 -0.803 0.000 1.478 58 c CA 0.938 56.830 56.329 -0.728 0.000 1.741 58 c CB -1.440 40.812 42.510 -0.429 0.000 1.675 58 c HN 0.560 nan 8.230 nan 0.000 0.573 59 S N -0.702 114.778 115.700 -0.367 0.000 2.650 59 S HA 0.128 4.598 4.470 -0.000 0.000 0.240 59 S C 0.729 175.311 174.600 -0.030 0.000 1.007 59 S CA -0.169 57.924 58.200 -0.179 0.000 0.984 59 S CB 0.333 63.473 63.200 -0.100 0.000 0.910 59 S HN 0.681 nan 8.310 nan 0.000 0.509 60 Q N 1.402 121.215 119.800 0.022 0.000 3.042 60 Q HA 0.343 4.683 4.340 -0.000 0.000 0.201 60 Q C 0.119 176.249 176.000 0.218 0.000 1.156 60 Q CA -0.631 55.239 55.803 0.111 0.000 0.440 60 Q CB 0.259 29.042 28.738 0.075 0.000 5.406 60 Q HN 0.088 nan 8.270 nan 0.000 0.316 61 K N 1.813 122.305 120.400 0.153 0.000 2.349 61 K HA 0.084 4.404 4.320 -0.000 0.000 0.289 61 K C -0.912 175.702 176.600 0.023 0.000 1.064 61 K CA 0.048 56.379 56.287 0.074 0.000 0.947 61 K CB 0.368 32.873 32.500 0.009 0.000 1.007 61 K HN 0.167 nan 8.250 nan 0.000 0.478 62 K N 2.965 123.303 120.400 -0.103 0.000 2.401 62 K HA 0.092 4.412 4.320 -0.000 0.000 0.278 62 K C -0.226 176.228 176.600 -0.242 0.000 1.018 62 K CA -0.326 55.727 56.287 -0.389 0.000 0.981 62 K CB 0.841 33.133 32.500 -0.348 0.000 0.933 62 K HN 0.485 nan 8.250 nan 0.000 0.477 63 V N -0.913 118.840 119.914 -0.269 0.000 3.049 63 V HA 0.346 4.466 4.120 -0.000 0.000 0.309 63 V C -0.258 175.743 176.094 -0.154 0.000 1.148 63 V CA -1.118 61.086 62.300 -0.161 0.000 0.990 63 V CB 1.857 33.613 31.823 -0.111 0.000 1.039 63 V HN 0.668 nan 8.190 nan 0.000 0.430 64 T N 2.396 116.886 114.554 -0.106 0.000 2.901 64 T HA 0.290 4.639 4.350 -0.000 0.000 0.301 64 T C 0.382 175.046 174.700 -0.061 0.000 1.012 64 T CA 0.020 62.069 62.100 -0.084 0.000 1.135 64 T CB 0.289 69.120 68.868 -0.062 0.000 0.936 64 T HN 1.003 nan 8.240 nan 0.000 0.539 65 c N 3.561 122.132 118.600 -0.048 0.000 2.689 65 c HA 0.115 4.684 4.570 -0.000 0.000 0.409 65 c C 2.280 176.366 174.090 -0.005 0.000 1.293 65 c CA -0.716 55.605 56.329 -0.013 0.000 2.136 65 c CB -0.111 42.395 42.510 -0.008 0.000 2.719 65 c HN 0.933 nan 8.230 nan 0.000 0.644 66 K N 1.749 122.163 120.400 0.022 0.000 2.113 66 K HA -0.185 4.135 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 2.013 58.314 56.287 0.022 0.000 0.928 66 K CB -0.210 32.319 32.500 0.049 0.000 0.716 66 K HN 0.806 nan 8.250 nan 0.000 0.446 67 N N -0.432 118.268 118.700 -0.000 0.000 2.383 67 N HA -0.004 4.736 4.740 -0.000 0.000 0.192 67 N C 0.905 176.398 175.510 -0.029 0.000 1.141 67 N CA 0.962 54.000 53.050 -0.020 0.000 0.851 67 N CB 0.559 39.021 38.487 -0.043 0.000 0.976 67 N HN 0.270 nan 8.380 nan 0.000 0.465 68 G N -0.758 108.026 108.800 -0.027 0.000 2.199 68 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.254 68 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.254 68 G C -0.128 174.749 174.900 -0.039 0.000 0.982 68 G CA 0.181 45.262 45.100 -0.031 0.000 0.632 68 G HN 0.507 nan 8.290 nan 0.000 0.529 69 Q N 0.206 119.979 119.800 -0.046 0.000 2.492 69 Q HA 0.450 4.789 4.340 -0.000 0.000 0.238 69 Q C 1.158 177.127 176.000 -0.052 0.000 1.045 69 Q CA 1.010 56.784 55.803 -0.049 0.000 0.934 69 Q CB 0.412 29.113 28.738 -0.061 0.000 1.276 69 Q HN 0.519 nan 8.270 nan 0.000 0.521 70 T N -2.081 112.442 114.554 -0.052 0.000 3.331 70 T HA 0.138 4.488 4.350 -0.000 0.000 0.282 70 T C 0.051 174.701 174.700 -0.083 0.000 1.010 70 T CA -0.604 61.453 62.100 -0.072 0.000 0.928 70 T CB -0.222 68.611 68.868 -0.059 0.000 1.154 70 T HN 0.631 nan 8.240 nan 0.000 0.516 71 N N -0.065 118.600 118.700 -0.057 0.000 2.351 71 N HA 0.188 4.928 4.740 -0.000 0.000 0.254 71 N C -0.440 175.080 175.510 0.016 0.000 1.241 71 N CA -0.401 52.647 53.050 -0.003 0.000 0.883 71 N CB -0.570 37.956 38.487 0.066 0.000 1.202 71 N HN 0.287 nan 8.380 nan 0.000 0.512 72 c N 0.527 119.053 118.600 -0.123 0.000 2.351 72 c HA 0.607 5.176 4.570 -0.000 0.000 0.359 72 c C -0.647 173.247 174.090 -0.326 0.000 1.193 72 c CA -0.189 56.093 56.329 -0.078 0.000 2.270 72 c CB -0.373 42.106 42.510 -0.050 0.000 2.369 72 c HN 0.414 nan 8.230 nan 0.000 0.553 73 Y N 0.428 120.698 120.300 -0.050 0.000 2.470 73 Y HA 0.426 4.976 4.550 -0.000 0.000 0.341 73 Y C -0.105 175.753 175.900 -0.069 0.000 1.021 73 Y CA -0.443 57.627 58.100 -0.050 0.000 1.025 73 Y CB 1.209 39.646 38.460 -0.039 0.000 1.266 73 Y HN 0.607 nan 8.280 nan 0.000 0.448 74 Q N 2.216 122.062 119.800 0.076 0.000 2.282 74 Q HA 0.496 4.836 4.340 -0.000 0.000 0.260 74 Q C -0.585 175.454 176.000 0.065 0.000 0.964 74 Q CA -0.849 54.969 55.803 0.025 0.000 0.880 74 Q CB 1.456 30.174 28.738 -0.033 0.000 1.286 74 Q HN 0.813 nan 8.270 nan 0.000 0.445 75 S N 2.713 118.462 115.700 0.082 0.000 2.549 75 S HA 0.021 4.490 4.470 -0.000 0.000 0.286 75 S C 0.890 175.599 174.600 0.181 0.000 1.314 75 S CA -0.021 58.249 58.200 0.117 0.000 1.062 75 S CB 0.983 64.249 63.200 0.111 0.000 0.865 75 S HN 0.832 nan 8.310 nan 0.000 0.498 76 K N 2.181 122.659 120.400 0.130 0.000 2.097 76 K HA -0.021 4.298 4.320 -0.000 0.000 0.206 76 K C 0.416 177.158 176.600 0.237 0.000 1.049 76 K CA 0.989 57.352 56.287 0.126 0.000 0.933 76 K CB -0.286 32.258 32.500 0.075 0.000 0.717 76 K HN 0.472 nan 8.250 nan 0.000 0.442 77 S N 0.889 116.704 115.700 0.191 0.000 2.664 77 S HA 0.239 4.708 4.470 -0.000 0.000 0.304 77 S C -0.457 174.077 174.600 -0.109 0.000 1.099 77 S CA -0.733 57.524 58.200 0.094 0.000 1.003 77 S CB 1.764 64.984 63.200 0.034 0.000 1.092 77 S HN 0.450 nan 8.310 nan 0.000 0.525 78 T N 0.025 114.360 114.554 -0.365 0.000 2.900 78 T HA 0.536 4.885 4.350 -0.000 0.000 0.307 78 T C -0.176 174.444 174.700 -0.134 0.000 1.065 78 T CA -0.320 61.539 62.100 -0.401 0.000 1.105 78 T CB -0.086 68.577 68.868 -0.341 0.000 0.979 78 T HN 0.477 nan 8.240 nan 0.000 0.544 79 M N 1.064 120.620 119.600 -0.073 0.000 2.591 79 M HA 0.407 4.887 4.480 -0.000 0.000 0.306 79 M C -0.092 176.222 176.300 0.025 0.000 1.190 79 M CA -0.910 54.389 55.300 -0.001 0.000 0.889 79 M CB 2.731 35.353 32.600 0.037 0.000 1.728 79 M HN 0.552 nan 8.290 nan 0.000 0.458 80 R N 2.601 123.133 120.500 0.053 0.000 2.296 80 R HA 0.503 4.843 4.340 -0.000 0.000 0.323 80 R C -0.594 175.797 176.300 0.151 0.000 1.067 80 R CA 0.097 56.256 56.100 0.098 0.000 0.946 80 R CB -0.187 30.176 30.300 0.106 0.000 0.991 80 R HN 0.592 nan 8.270 nan 0.000 0.448 81 I N -2.004 118.649 120.570 0.138 0.000 3.042 81 I HA 0.593 4.763 4.170 -0.000 0.000 0.310 81 I C -0.759 175.440 176.117 0.136 0.000 1.117 81 I CA -0.875 60.464 61.300 0.065 0.000 1.003 81 I CB 2.877 40.892 38.000 0.026 0.000 1.228 81 I HN 0.195 nan 8.210 nan 0.000 0.443 82 T N 1.850 116.468 114.554 0.107 0.000 2.840 82 T HA 0.296 4.645 4.350 -0.000 0.000 0.287 82 T C -1.102 173.670 174.700 0.120 0.000 0.991 82 T CA -0.148 62.066 62.100 0.190 0.000 0.964 82 T CB 1.184 70.268 68.868 0.360 0.000 0.954 82 T HN 0.741 nan 8.240 nan 0.000 0.438 83 D N 1.643 122.093 120.400 0.083 0.000 2.249 83 D HA 0.394 5.034 4.640 -0.000 0.000 0.246 83 D C -0.692 175.668 176.300 0.101 0.000 1.114 83 D CA -0.297 53.726 54.000 0.038 0.000 0.854 83 D CB 0.525 41.346 40.800 0.036 0.000 1.132 83 D HN 0.466 nan 8.370 nan 0.000 0.461 84 c N 5.189 123.830 118.600 0.067 0.000 2.319 84 c HA 0.611 5.181 4.570 -0.000 0.000 0.323 84 c C -0.252 173.951 174.090 0.188 0.000 1.277 84 c CA -0.859 55.540 56.329 0.118 0.000 1.517 84 c CB -0.056 42.440 42.510 -0.024 0.000 2.206 84 c HN 0.548 nan 8.230 nan 0.000 0.486 85 R N 2.020 122.702 120.500 0.304 0.000 2.628 85 R HA 0.386 4.726 4.340 -0.000 0.000 0.288 85 R C -0.685 175.744 176.300 0.215 0.000 0.980 85 R CA -0.593 55.660 56.100 0.256 0.000 0.891 85 R CB 1.872 32.245 30.300 0.122 0.000 1.188 85 R HN 0.723 nan 8.270 nan 0.000 0.450 86 E N 2.088 122.309 120.200 0.035 0.000 2.452 86 E HA -0.040 4.310 4.350 -0.000 0.000 0.261 86 E C 0.300 176.835 176.600 -0.108 0.000 0.987 86 E CA 0.607 56.856 56.400 -0.251 0.000 0.926 86 E CB 0.728 30.296 29.700 -0.220 0.000 0.934 86 E HN 0.504 nan 8.360 nan 0.000 0.452 87 T N -0.237 114.238 114.554 -0.131 0.000 2.788 87 T HA 0.201 4.551 4.350 -0.000 0.000 0.287 87 T C 1.323 175.989 174.700 -0.057 0.000 1.007 87 T CA -0.423 61.642 62.100 -0.059 0.000 1.005 87 T CB 1.401 70.242 68.868 -0.045 0.000 1.012 87 T HN 0.483 nan 8.240 nan 0.000 0.530 88 G N -0.028 108.754 108.800 -0.030 0.000 2.559 88 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.216 88 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.216 88 G C 1.355 176.239 174.900 -0.027 0.000 1.126 88 G CA 0.390 45.476 45.100 -0.023 0.000 0.778 88 G HN 0.690 nan 8.290 nan 0.000 0.543 89 S N -0.402 115.278 115.700 -0.034 0.000 2.492 89 S HA 0.171 4.641 4.470 -0.000 0.000 0.218 89 S C 1.348 175.921 174.600 -0.045 0.000 1.016 89 S CA -0.190 57.991 58.200 -0.032 0.000 0.916 89 S CB 0.263 63.447 63.200 -0.026 0.000 0.791 89 S HN 0.298 nan 8.310 nan 0.000 0.513 90 S N 2.388 118.044 115.700 -0.075 0.000 2.575 90 S HA 0.120 4.590 4.470 -0.000 0.000 0.295 90 S C -0.299 174.267 174.600 -0.057 0.000 1.267 90 S CA 0.233 58.371 58.200 -0.102 0.000 1.074 90 S CB -0.014 63.063 63.200 -0.204 0.000 0.829 90 S HN 0.349 nan 8.310 nan 0.000 0.497 91 K N 4.542 124.922 120.400 -0.033 0.000 2.615 91 K HA 0.139 4.458 4.320 -0.000 0.000 0.249 91 K C -1.299 175.324 176.600 0.038 0.000 0.977 91 K CA -0.728 55.567 56.287 0.013 0.000 0.833 91 K CB 0.824 33.329 32.500 0.008 0.000 1.208 91 K HN 0.718 nan 8.250 nan 0.000 0.443 92 Y N 5.749 126.033 120.300 -0.027 0.000 2.903 92 Y HA -0.049 4.501 4.550 -0.000 0.000 0.338 92 Y C -1.421 174.476 175.900 -0.005 0.000 1.265 92 Y CA -0.244 57.850 58.100 -0.010 0.000 1.532 92 Y CB 0.796 39.256 38.460 -0.001 0.000 1.293 92 Y HN 0.528 nan 8.280 nan 0.000 0.609 93 P HA 0.050 nan 4.420 nan 0.000 0.253 93 P C -1.096 175.953 177.300 -0.419 0.000 1.260 93 P CA 0.469 62.888 63.100 -1.136 0.000 0.800 93 P CB -0.028 31.081 31.700 -0.984 0.000 1.162 94 N N 0.062 118.635 118.700 -0.211 0.000 3.229 94 N HA 0.148 4.888 4.740 -0.000 0.000 0.275 94 N C -0.377 175.095 175.510 -0.063 0.000 1.225 94 N CA -0.330 52.657 53.050 -0.105 0.000 1.119 94 N CB -0.253 38.188 38.487 -0.077 0.000 1.392 94 N HN 0.064 nan 8.380 nan 0.000 0.520 95 c N 1.397 119.978 118.600 -0.031 0.000 2.662 95 c HA 0.614 5.184 4.570 -0.000 0.000 0.420 95 c C 0.964 174.999 174.090 -0.092 0.000 1.314 95 c CA -0.637 55.662 56.329 -0.050 0.000 1.963 95 c CB -0.926 41.646 42.510 0.104 0.000 2.686 95 c HN 0.625 nan 8.230 nan 0.000 0.609 96 A N 2.798 125.447 122.820 -0.284 0.000 2.398 96 A HA 0.773 5.093 4.320 -0.000 0.000 0.301 96 A C -1.500 175.843 177.584 -0.401 0.000 1.041 96 A CA -0.379 51.545 52.037 -0.188 0.000 0.711 96 A CB 0.717 19.657 19.000 -0.100 0.000 1.240 96 A HN 0.786 nan 8.150 nan 0.000 0.420 97 Y N 0.782 121.101 120.300 0.032 0.000 2.446 97 Y HA 0.591 5.140 4.550 -0.001 0.000 0.345 97 Y C 0.260 176.188 175.900 0.047 0.000 0.984 97 Y CA -0.802 57.323 58.100 0.042 0.000 1.058 97 Y CB 2.193 40.685 38.460 0.053 0.000 1.220 97 Y HN 0.677 nan 8.280 nan 0.000 0.455 98 K N 1.224 121.740 120.400 0.192 0.000 2.234 98 K HA 0.384 4.703 4.320 -0.000 0.000 0.282 98 K C -0.874 175.831 176.600 0.174 0.000 1.039 98 K CA -0.097 56.276 56.287 0.143 0.000 0.928 98 K CB 0.724 33.279 32.500 0.093 0.000 1.039 98 K HN 0.623 nan 8.250 nan 0.000 0.470 99 T N 4.126 118.771 114.554 0.153 0.000 2.744 99 T HA 0.348 4.698 4.350 -0.000 0.000 0.291 99 T C -0.885 173.879 174.700 0.107 0.000 0.957 99 T CA -0.458 61.739 62.100 0.163 0.000 1.002 99 T CB 0.904 69.882 68.868 0.183 0.000 0.919 99 T HN 0.615 nan 8.240 nan 0.000 0.468 100 T N 4.552 119.166 114.554 0.101 0.000 2.890 100 T HA 0.324 4.673 4.350 -0.000 0.000 0.295 100 T C -0.360 174.374 174.700 0.057 0.000 0.993 100 T CA -0.793 61.346 62.100 0.065 0.000 0.979 100 T CB 1.284 70.188 68.868 0.060 0.000 0.967 100 T HN 0.475 nan 8.240 nan 0.000 0.441 101 Q N 2.381 122.197 119.800 0.028 0.000 2.296 101 Q HA 0.657 4.996 4.340 -0.000 0.000 0.257 101 Q C -0.062 175.952 176.000 0.023 0.000 0.942 101 Q CA -0.755 55.060 55.803 0.019 0.000 0.939 101 Q CB 1.568 30.285 28.738 -0.035 0.000 1.198 101 Q HN 0.638 nan 8.270 nan 0.000 0.429 102 V N -0.833 119.104 119.914 0.039 0.000 3.181 102 V HA 0.572 4.692 4.120 -0.000 0.000 0.308 102 V C -1.060 175.054 176.094 0.033 0.000 1.214 102 V CA -1.167 61.152 62.300 0.031 0.000 1.053 102 V CB 2.448 34.293 31.823 0.036 0.000 1.069 102 V HN 0.697 nan 8.190 nan 0.000 0.441 103 E N 1.075 121.284 120.200 0.015 0.000 2.155 103 E HA 0.662 5.012 4.350 -0.000 0.000 0.264 103 E C -1.207 175.380 176.600 -0.022 0.000 0.886 103 E CA -0.678 55.720 56.400 -0.003 0.000 0.752 103 E CB 2.133 31.821 29.700 -0.019 0.000 1.133 103 E HN 0.647 nan 8.360 nan 0.000 0.414 104 K N 1.335 121.720 120.400 -0.025 0.000 2.533 104 K HA 0.371 4.690 4.320 -0.000 0.000 0.272 104 K C -0.784 175.774 176.600 -0.069 0.000 0.985 104 K CA -0.989 55.282 56.287 -0.026 0.000 0.876 104 K CB 1.780 34.320 32.500 0.065 0.000 1.452 104 K HN 0.444 nan 8.250 nan 0.000 0.439 105 H N 1.595 120.691 119.070 0.043 0.000 2.815 105 H HA 0.161 4.717 4.556 -0.000 0.000 0.350 105 H C 0.168 175.513 175.328 0.029 0.000 1.080 105 H CA 0.246 56.312 56.048 0.030 0.000 1.433 105 H CB 0.573 30.343 29.762 0.013 0.000 1.432 105 H HN 0.482 nan 8.280 nan 0.000 0.592 106 I N 0.229 120.865 120.570 0.110 0.000 2.607 106 I HA 0.504 4.674 4.170 -0.000 0.000 0.305 106 I C -0.500 175.524 176.117 -0.155 0.000 0.995 106 I CA -0.899 60.379 61.300 -0.036 0.000 1.148 106 I CB 1.489 39.472 38.000 -0.029 0.000 1.323 106 I HN 0.309 nan 8.210 nan 0.000 0.461 107 I N 6.069 126.418 120.570 -0.368 0.000 2.418 107 I HA 0.487 4.656 4.170 -0.000 0.000 0.287 107 I C -0.430 175.398 176.117 -0.482 0.000 1.008 107 I CA -0.911 60.214 61.300 -0.292 0.000 1.104 107 I CB 1.930 39.825 38.000 -0.175 0.000 1.264 107 I HN 0.567 nan 8.210 nan 0.000 0.438 108 V N 2.769 122.528 119.914 -0.258 0.000 2.914 108 V HA 0.914 5.034 4.120 -0.000 0.000 0.314 108 V C -0.026 176.083 176.094 0.026 0.000 1.084 108 V CA -0.759 61.422 62.300 -0.198 0.000 0.963 108 V CB 1.697 33.428 31.823 -0.154 0.000 1.025 108 V HN 0.744 nan 8.190 nan 0.000 0.432 109 A N 2.204 125.090 122.820 0.110 0.000 2.331 109 A HA 0.700 5.020 4.320 -0.000 0.000 0.283 109 A C -0.016 177.651 177.584 0.139 0.000 1.142 109 A CA -0.255 51.880 52.037 0.163 0.000 0.812 109 A CB 0.267 19.377 19.000 0.183 0.000 1.074 109 A HN 1.176 nan 8.150 nan 0.000 0.497 110 c N 1.639 120.340 118.600 0.169 0.000 2.379 110 c HA 0.907 5.477 4.570 -0.000 0.000 0.323 110 c C 0.801 174.938 174.090 0.079 0.000 1.262 110 c CA 0.010 56.393 56.329 0.089 0.000 1.581 110 c CB 0.748 43.257 42.510 -0.002 0.000 2.221 110 c HN 1.177 nan 8.230 nan 0.000 0.497 111 G N 0.988 109.812 108.800 0.041 0.000 2.684 111 G HA2 0.813 4.772 3.960 -0.000 0.000 0.290 111 G HA3 0.813 4.772 3.960 -0.000 0.000 0.290 111 G C -0.402 174.508 174.900 0.017 0.000 1.425 111 G CA 0.383 45.503 45.100 0.033 0.000 0.822 111 G HN 1.707 nan 8.290 nan 0.000 0.482 112 G N -0.602 108.207 108.800 0.014 0.000 2.760 112 G HA2 0.046 4.006 3.960 -0.000 0.000 0.246 112 G HA3 0.046 4.006 3.960 -0.000 0.000 0.246 112 G C -0.690 174.211 174.900 0.003 0.000 1.359 112 G CA -0.164 44.940 45.100 0.008 0.000 0.861 112 G HN 0.791 nan 8.290 nan 0.000 0.541 113 K N 1.090 121.490 120.400 0.001 0.000 2.613 113 K HA 0.449 4.769 4.320 -0.000 0.000 0.248 113 K C -2.244 174.354 176.600 -0.004 0.000 0.959 113 K CA -1.300 54.985 56.287 -0.003 0.000 0.855 113 K CB 1.903 34.403 32.500 -0.001 0.000 1.143 113 K HN 0.518 nan 8.250 nan 0.000 0.437 114 P HA 0.004 nan 4.420 nan 0.000 0.268 114 P C -0.486 176.802 177.300 -0.019 0.000 1.208 114 P CA -0.398 62.693 63.100 -0.015 0.000 0.777 114 P CB 0.653 32.343 31.700 -0.018 0.000 0.875 115 S N 0.964 116.645 115.700 -0.032 0.000 2.430 115 S HA 0.397 4.867 4.470 -0.000 0.000 0.282 115 S C -0.093 174.471 174.600 -0.060 0.000 1.186 115 S CA -0.601 57.575 58.200 -0.041 0.000 1.060 115 S CB -0.897 62.268 63.200 -0.059 0.000 0.966 115 S HN 0.353 nan 8.310 nan 0.000 0.501 116 V N 3.146 123.038 119.914 -0.036 0.000 3.102 116 V HA 0.783 4.903 4.120 -0.000 0.000 0.312 116 V C -3.005 173.081 176.094 -0.013 0.000 1.135 116 V CA -3.045 59.235 62.300 -0.033 0.000 1.022 116 V CB 1.216 33.031 31.823 -0.014 0.000 1.056 116 V HN 0.535 nan 8.190 nan 0.000 0.436 117 P HA 0.236 nan 4.420 nan 0.000 0.267 117 P C 0.522 177.848 177.300 0.043 0.000 1.205 117 P CA 0.385 63.497 63.100 0.020 0.000 0.765 117 P CB 0.921 32.633 31.700 0.019 0.000 0.828 118 V N 0.066 120.023 119.914 0.071 0.000 3.562 118 V HA 0.344 4.464 4.120 -0.000 0.000 0.270 118 V C 0.148 176.333 176.094 0.151 0.000 1.418 118 V CA 0.401 62.753 62.300 0.088 0.000 1.033 118 V CB -0.727 31.138 31.823 0.071 0.000 0.820 118 V HN 0.560 nan 8.190 nan 0.000 0.441 119 H N -0.353 118.738 119.070 0.035 0.000 2.954 119 H HA 0.597 5.153 4.556 -0.000 0.000 0.361 119 H C -1.937 173.430 175.328 0.066 0.000 1.122 119 H CA -0.928 55.149 56.048 0.049 0.000 1.217 119 H CB 1.943 31.722 29.762 0.028 0.000 1.776 119 H HN 0.126 nan 8.280 nan 0.000 0.533 120 F N 4.488 124.114 119.950 -0.540 0.000 2.391 120 F HA 0.224 4.751 4.527 -0.000 0.000 0.359 120 F C 0.473 175.833 175.800 -0.734 0.000 1.122 120 F CA -0.205 57.520 58.000 -0.458 0.000 1.120 120 F CB 1.090 39.915 39.000 -0.291 0.000 1.142 120 F HN 0.809 nan 8.300 nan 0.000 0.483 121 D N 3.451 123.496 120.400 -0.590 0.000 2.269 121 D HA 0.392 5.032 4.640 -0.000 0.000 0.220 121 D C -0.322 175.951 176.300 -0.045 0.000 0.962 121 D CA 1.072 54.937 54.000 -0.227 0.000 0.884 121 D CB 0.477 41.261 40.800 -0.027 0.000 1.023 121 D HN 0.583 nan 8.370 nan 0.000 0.484 122 A N -1.047 121.680 122.820 -0.155 0.000 2.566 122 A HA 0.590 4.910 4.320 -0.000 0.000 0.290 122 A C -1.326 176.291 177.584 0.054 0.000 1.071 122 A CA -0.304 51.757 52.037 0.039 0.000 0.658 122 A CB 0.945 19.949 19.000 0.006 0.000 1.285 122 A HN 0.170 nan 8.150 nan 0.000 0.427 123 S N -0.516 115.284 115.700 0.167 0.000 2.542 123 S HA 0.884 5.353 4.470 -0.000 0.000 0.293 123 S C -0.720 173.946 174.600 0.109 0.000 1.089 123 S CA -0.248 58.048 58.200 0.161 0.000 0.961 123 S CB 1.431 64.770 63.200 0.232 0.000 1.062 123 S HN 2.264 nan 8.310 nan 0.000 0.483 124 V N 0.000 119.987 119.914 0.121 0.000 2.409 124 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 124 V CA 0.000 62.366 62.300 0.110 0.000 1.235 124 V CB 0.000 31.859 31.823 0.060 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556