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 1f0v_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF 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 0.000 176.608 176.600 0.013 0.000 0.988 1 K CA 0.000 56.293 56.287 0.010 0.000 0.838 1 K CB 0.000 32.506 32.500 0.010 0.000 1.064 2 E N 2.177 122.385 120.200 0.013 0.000 2.452 2 E HA -0.002 4.350 4.350 0.002 0.000 0.261 2 E C -0.255 176.358 176.600 0.022 0.000 0.987 2 E CA 0.115 56.525 56.400 0.017 0.000 0.926 2 E CB 0.639 30.348 29.700 0.015 0.000 0.934 2 E HN 0.527 nan 8.360 nan 0.000 0.452 3 T N 1.355 115.925 114.554 0.027 0.000 2.828 3 T HA 0.359 4.711 4.350 0.002 0.000 0.290 3 T C 1.213 175.939 174.700 0.044 0.000 1.019 3 T CA -0.228 61.890 62.100 0.031 0.000 1.031 3 T CB 1.552 70.438 68.868 0.029 0.000 1.001 3 T HN 0.538 nan 8.240 nan 0.000 0.531 4 A N 1.584 124.431 122.820 0.044 0.000 1.908 4 A HA 0.123 4.444 4.320 0.002 0.000 0.218 4 A C 2.666 180.307 177.584 0.095 0.000 1.181 4 A CA 1.970 54.044 52.037 0.063 0.000 0.627 4 A CB -1.570 17.458 19.000 0.046 0.000 0.818 4 A HN 1.279 nan 8.150 nan 0.000 0.445 5 A N -0.303 122.559 122.820 0.070 0.000 1.902 5 A HA 0.177 4.498 4.320 0.002 0.000 0.217 5 A C 2.493 180.162 177.584 0.142 0.000 1.181 5 A CA 2.063 54.153 52.037 0.089 0.000 0.623 5 A CB -0.958 18.064 19.000 0.037 0.000 0.818 5 A HN 1.069 nan 8.150 nan 0.000 0.443 6 A N -0.204 122.673 122.820 0.095 0.000 1.930 6 A HA -0.138 4.184 4.320 0.002 0.000 0.217 6 A C 2.124 179.758 177.584 0.083 0.000 1.175 6 A CA 1.906 53.993 52.037 0.083 0.000 0.627 6 A CB -0.422 18.607 19.000 0.049 0.000 0.815 6 A HN 0.564 nan 8.150 nan 0.000 0.443 7 K N -1.428 119.021 120.400 0.082 0.000 2.097 7 K HA -0.156 4.165 4.320 0.002 0.000 0.206 7 K C 1.783 178.418 176.600 0.057 0.000 1.049 7 K CA 1.575 57.890 56.287 0.048 0.000 0.933 7 K CB -0.332 32.196 32.500 0.046 0.000 0.717 7 K HN 0.399 nan 8.250 nan 0.000 0.442 8 F N 2.251 122.220 119.950 0.031 0.000 2.134 8 F HA -0.144 4.385 4.527 0.002 0.000 0.299 8 F C 1.791 177.633 175.800 0.071 0.000 1.097 8 F CA 1.699 59.760 58.000 0.102 0.000 1.264 8 F CB -0.005 39.059 39.000 0.108 0.000 1.001 8 F HN 0.127 nan 8.300 nan 0.000 0.479 9 E N -0.022 120.303 120.200 0.208 0.000 2.077 9 E HA -0.269 4.082 4.350 0.002 0.000 0.193 9 E C 2.325 178.901 176.600 -0.041 0.000 0.989 9 E CA 1.273 57.733 56.400 0.101 0.000 0.800 9 E CB -0.313 29.470 29.700 0.138 0.000 0.746 9 E HN 0.397 nan 8.360 nan 0.000 0.452 10 R N 1.021 121.493 120.500 -0.047 0.000 2.081 10 R HA -0.179 4.162 4.340 0.002 0.000 0.235 10 R C 2.057 178.267 176.300 -0.150 0.000 1.131 10 R CA 1.643 57.704 56.100 -0.065 0.000 0.960 10 R CB 0.058 30.328 30.300 -0.050 0.000 0.856 10 R HN 0.199 nan 8.270 nan 0.000 0.436 11 Q N -1.745 117.830 119.800 -0.374 0.000 2.331 11 Q HA -0.066 4.275 4.340 0.002 0.000 0.203 11 Q C 0.742 176.078 176.000 -1.106 0.000 0.944 11 Q CA 1.121 56.486 55.803 -0.730 0.000 0.892 11 Q CB 0.467 28.568 28.738 -1.061 0.000 0.983 11 Q HN 0.648 nan 8.270 nan 0.000 0.482 12 H N -2.070 116.674 119.070 -0.544 0.000 3.440 12 H HA 0.230 4.787 4.556 0.002 0.000 0.259 12 H C -0.145 175.039 175.328 -0.241 0.000 1.120 12 H CA -0.396 55.275 56.048 -0.629 0.000 1.191 12 H CB 0.908 30.003 29.762 -1.111 0.000 1.537 12 H HN 0.001 nan 8.280 nan 0.000 0.547 13 M N 1.378 120.966 119.600 -0.020 0.000 2.157 13 M HA 0.197 4.678 4.480 0.002 0.000 0.354 13 M C -0.740 175.628 176.300 0.113 0.000 1.170 13 M CA -0.156 55.190 55.300 0.076 0.000 1.060 13 M CB 1.062 33.715 32.600 0.089 0.000 1.615 13 M HN 0.105 nan 8.290 nan 0.000 0.460 14 D N 1.292 121.731 120.400 0.064 0.000 2.621 14 D HA 0.167 4.809 4.640 0.002 0.000 0.274 14 D C 0.702 177.044 176.300 0.069 0.000 1.215 14 D CA -0.052 53.972 54.000 0.040 0.000 0.810 14 D CB 0.680 41.480 40.800 0.001 0.000 1.248 14 D HN 0.552 nan 8.370 nan 0.000 0.517 15 S N -0.683 115.061 115.700 0.073 0.000 2.561 15 S HA -0.052 4.419 4.470 0.002 0.000 0.225 15 S C 1.587 176.239 174.600 0.087 0.000 0.977 15 S CA 0.296 58.547 58.200 0.085 0.000 0.926 15 S CB 0.087 63.328 63.200 0.069 0.000 0.769 15 S HN 0.135 nan 8.310 nan 0.000 0.533 16 S N 1.705 117.454 115.700 0.081 0.000 2.481 16 S HA 0.060 4.531 4.470 0.002 0.000 0.231 16 S C 1.018 175.666 174.600 0.081 0.000 0.996 16 S CA 0.917 59.157 58.200 0.066 0.000 0.942 16 S CB -0.208 63.020 63.200 0.047 0.000 0.768 16 S HN 0.922 nan 8.310 nan 0.000 0.520 17 T N -1.156 113.481 114.554 0.138 0.000 2.907 17 T HA 0.474 4.825 4.350 0.002 0.000 0.292 17 T C 0.810 175.563 174.700 0.090 0.000 1.043 17 T CA -0.305 61.861 62.100 0.108 0.000 1.003 17 T CB 1.916 70.858 68.868 0.123 0.000 1.084 17 T HN -0.018 nan 8.240 nan 0.000 0.483 18 S N 0.589 116.257 115.700 -0.054 0.000 2.528 18 S HA 0.569 5.040 4.470 0.002 0.000 0.219 18 S C 0.815 175.208 174.600 -0.345 0.000 0.985 18 S CA 0.082 58.223 58.200 -0.098 0.000 0.914 18 S CB -0.430 62.728 63.200 -0.070 0.000 0.776 18 S HN 1.575 nan 8.310 nan 0.000 0.526 19 A N 0.120 122.542 122.820 -0.664 0.000 2.515 19 A HA 0.740 5.062 4.320 0.002 0.000 0.292 19 A C -0.834 176.211 177.584 -0.899 0.000 1.065 19 A CA -0.547 50.901 52.037 -0.982 0.000 0.641 19 A CB -0.077 18.657 19.000 -0.443 0.000 1.306 19 A HN 1.037 nan 8.150 nan 0.000 0.441 20 A N 0.565 122.895 122.820 -0.818 0.000 2.492 20 A HA 0.495 4.817 4.320 0.002 0.000 0.254 20 A C 1.262 178.650 177.584 -0.327 0.000 1.091 20 A CA 0.562 52.122 52.037 -0.795 0.000 0.768 20 A CB -0.310 18.297 19.000 -0.655 0.000 1.028 20 A HN 2.052 nan 8.150 nan 0.000 0.498 21 S N 1.231 116.841 115.700 -0.149 0.000 2.528 21 S HA 0.254 4.726 4.470 0.002 0.000 0.219 21 S C 0.666 175.257 174.600 -0.014 0.000 0.985 21 S CA 0.505 58.669 58.200 -0.061 0.000 0.914 21 S CB -0.530 62.662 63.200 -0.013 0.000 0.776 21 S HN 1.884 nan 8.310 nan 0.000 0.526 22 S N 0.310 116.025 115.700 0.025 0.000 2.615 22 S HA 0.466 4.937 4.470 0.002 0.000 0.269 22 S C 0.534 175.179 174.600 0.074 0.000 1.161 22 S CA -0.037 58.188 58.200 0.042 0.000 0.817 22 S CB 0.794 64.024 63.200 0.051 0.000 1.131 22 S HN 0.411 nan 8.310 nan 0.000 0.467 23 S N 0.673 116.409 115.700 0.061 0.000 2.507 23 S HA 0.016 4.487 4.470 0.002 0.000 0.235 23 S C 0.722 175.383 174.600 0.102 0.000 0.988 23 S CA 0.700 58.945 58.200 0.076 0.000 0.944 23 S CB -0.748 62.484 63.200 0.053 0.000 0.762 23 S HN 0.649 nan 8.310 nan 0.000 0.526 24 N N 0.195 118.954 118.700 0.098 0.000 2.230 24 N HA 0.177 4.918 4.740 0.002 0.000 0.202 24 N C 0.690 176.257 175.510 0.095 0.000 1.119 24 N CA -0.052 53.052 53.050 0.090 0.000 0.851 24 N CB -0.244 38.273 38.487 0.051 0.000 0.990 24 N HN 0.560 nan 8.380 nan 0.000 0.497 25 Y N 1.225 121.525 120.300 -0.000 0.000 2.081 25 Y HA -0.357 4.194 4.550 0.003 0.000 0.280 25 Y C 2.251 178.119 175.900 -0.054 0.000 1.163 25 Y CA 1.785 59.863 58.100 -0.036 0.000 1.135 25 Y CB -0.418 38.027 38.460 -0.024 0.000 0.970 25 Y HN 0.066 nan 8.280 nan 0.000 0.498 26 c N 0.822 119.500 118.600 0.130 0.000 2.429 26 c HA -0.190 4.381 4.570 0.002 0.000 0.277 26 c C 2.524 176.566 174.090 -0.079 0.000 1.262 26 c CA 1.284 57.617 56.329 0.007 0.000 1.733 26 c CB -1.415 41.200 42.510 0.175 0.000 2.010 26 c HN 0.646 nan 8.230 nan 0.000 0.483 27 N N 0.781 119.524 118.700 0.071 0.000 2.104 27 N HA -0.159 4.582 4.740 0.002 0.000 0.190 27 N C 1.771 177.268 175.510 -0.022 0.000 1.024 27 N CA 1.464 54.581 53.050 0.113 0.000 0.853 27 N CB -0.506 38.050 38.487 0.114 0.000 1.008 27 N HN 0.669 nan 8.380 nan 0.000 0.424 28 Q N -0.459 119.275 119.800 -0.110 0.000 2.083 28 Q HA 0.090 4.431 4.340 0.002 0.000 0.198 28 Q C 1.964 177.805 176.000 -0.265 0.000 0.969 28 Q CA 0.918 56.620 55.803 -0.167 0.000 0.838 28 Q CB 0.018 28.645 28.738 -0.186 0.000 0.900 28 Q HN 0.300 nan 8.270 nan 0.000 0.436 29 M N -0.387 118.934 119.600 -0.464 0.000 2.200 29 M HA -0.035 4.446 4.480 0.002 0.000 0.265 29 M C 1.993 178.134 176.300 -0.265 0.000 1.066 29 M CA 1.073 56.026 55.300 -0.579 0.000 1.127 29 M CB -0.424 31.403 32.600 -1.289 0.000 1.379 29 M HN 0.314 nan 8.290 nan 0.000 0.420 30 M N 0.106 119.581 119.600 -0.208 0.000 2.159 30 M HA -0.172 4.309 4.480 0.002 0.000 0.263 30 M C 2.084 178.345 176.300 -0.066 0.000 1.063 30 M CA 1.492 56.699 55.300 -0.156 0.000 1.110 30 M CB -1.277 31.014 32.600 -0.515 0.000 1.374 30 M HN 0.125 nan 8.290 nan 0.000 0.411 31 K N 1.151 121.516 120.400 -0.057 0.000 2.007 31 K HA -0.067 4.255 4.320 0.002 0.000 0.206 31 K C 2.052 178.627 176.600 -0.041 0.000 1.047 31 K CA 2.116 58.392 56.287 -0.019 0.000 0.937 31 K CB -0.488 32.002 32.500 -0.017 0.000 0.718 31 K HN 0.324 nan 8.250 nan 0.000 0.438 32 S N -0.147 115.503 115.700 -0.084 0.000 2.447 32 S HA -0.030 4.442 4.470 0.002 0.000 0.233 32 S C 1.425 175.987 174.600 -0.063 0.000 1.006 32 S CA 0.380 58.532 58.200 -0.081 0.000 0.957 32 S CB -0.211 62.919 63.200 -0.117 0.000 0.773 32 S HN 0.183 nan 8.310 nan 0.000 0.507 33 R N 1.465 121.933 120.500 -0.054 0.000 2.356 33 R HA 0.279 4.620 4.340 0.002 0.000 0.234 33 R C -0.100 176.188 176.300 -0.020 0.000 0.929 33 R CA -0.020 56.067 56.100 -0.021 0.000 1.084 33 R CB -1.095 29.231 30.300 0.043 0.000 1.105 33 R HN 0.390 nan 8.270 nan 0.000 0.515 34 N N 0.356 119.048 118.700 -0.014 0.000 2.741 34 N HA -0.169 4.572 4.740 0.002 0.000 0.250 34 N C 0.238 175.751 175.510 0.004 0.000 1.115 34 N CA 0.601 53.651 53.050 0.001 0.000 0.724 34 N CB -1.465 37.020 38.487 -0.002 0.000 1.090 34 N HN 0.300 nan 8.380 nan 0.000 0.558 35 L N -0.310 120.912 121.223 -0.002 0.000 2.611 35 L HA 0.123 4.464 4.340 0.002 0.000 0.229 35 L C 1.445 178.355 176.870 0.066 0.000 1.137 35 L CA 1.205 56.042 54.840 -0.004 0.000 0.901 35 L CB -0.083 41.940 42.059 -0.060 0.000 1.098 35 L HN 0.292 nan 8.230 nan 0.000 0.456 36 T N -5.882 108.733 114.554 0.101 0.000 3.275 36 T HA 0.071 4.422 4.350 0.002 0.000 0.298 36 T C 1.312 176.157 174.700 0.241 0.000 0.988 36 T CA -0.458 61.759 62.100 0.195 0.000 0.936 36 T CB 0.359 69.353 68.868 0.210 0.000 1.159 36 T HN 0.051 nan 8.240 nan 0.000 0.519 37 K N 1.534 122.025 120.400 0.153 0.000 2.009 37 K HA -0.131 4.190 4.320 0.002 0.000 0.210 37 K C 0.896 177.637 176.600 0.235 0.000 1.049 37 K CA 2.043 58.425 56.287 0.158 0.000 0.929 37 K CB 0.025 32.569 32.500 0.074 0.000 0.714 37 K HN 0.277 nan 8.250 nan 0.000 0.440 38 D N -0.621 119.820 120.400 0.069 0.000 2.479 38 D HA 0.062 4.703 4.640 0.002 0.000 0.216 38 D C -0.002 175.891 176.300 -0.677 0.000 1.110 38 D CA 0.130 54.011 54.000 -0.198 0.000 0.841 38 D CB 0.794 41.520 40.800 -0.124 0.000 1.040 38 D HN 0.325 nan 8.370 nan 0.000 0.505 39 R N -1.135 119.167 120.500 -0.331 0.000 2.728 39 R HA 0.509 4.850 4.340 0.002 0.000 0.274 39 R C -1.359 174.974 176.300 0.055 0.000 1.030 39 R CA -0.731 55.185 56.100 -0.306 0.000 0.876 39 R CB 0.441 30.619 30.300 -0.204 0.000 1.259 39 R HN -0.208 nan 8.270 nan 0.000 0.468 40 c N 1.834 120.510 118.600 0.126 0.000 2.322 40 c HA 0.298 4.869 4.570 0.002 0.000 0.343 40 c C 0.482 174.673 174.090 0.167 0.000 1.190 40 c CA -0.429 56.020 56.329 0.201 0.000 1.704 40 c CB -0.387 42.209 42.510 0.143 0.000 2.293 40 c HN 0.703 nan 8.230 nan 0.000 0.523 41 K N 5.773 126.285 120.400 0.187 0.000 2.472 41 K HA 0.035 4.356 4.320 0.002 0.000 0.280 41 K C -1.018 175.717 176.600 0.225 0.000 1.028 41 K CA -0.619 55.749 56.287 0.135 0.000 1.045 41 K CB 0.860 33.398 32.500 0.062 0.000 0.902 41 K HN 0.417 nan 8.250 nan 0.000 0.478 42 P HA -0.071 nan 4.420 nan 0.000 0.218 42 P C -0.223 177.196 177.300 0.199 0.000 1.152 42 P CA 0.640 63.832 63.100 0.153 0.000 0.826 42 P CB 0.358 32.102 31.700 0.074 0.000 0.790 43 V N 0.031 120.027 119.914 0.137 0.000 2.733 43 V HA 0.476 4.597 4.120 0.002 0.000 0.306 43 V C -0.874 175.246 176.094 0.044 0.000 1.084 43 V CA -0.562 61.803 62.300 0.108 0.000 0.905 43 V CB 1.808 33.675 31.823 0.072 0.000 1.010 43 V HN 0.042 nan 8.190 nan 0.000 0.424 44 N N 1.378 120.078 118.700 -0.000 0.000 2.371 44 N HA 0.589 5.330 4.740 0.002 0.000 0.280 44 N C -1.173 174.251 175.510 -0.143 0.000 1.084 44 N CA -0.257 52.726 53.050 -0.112 0.000 0.892 44 N CB 2.403 40.724 38.487 -0.277 0.000 1.653 44 N HN 0.615 nan 8.380 nan 0.000 0.480 45 T N 2.600 117.073 114.554 -0.135 0.000 2.824 45 T HA 0.515 4.867 4.350 0.002 0.000 0.280 45 T C -0.909 173.640 174.700 -0.252 0.000 0.995 45 T CA -0.133 61.898 62.100 -0.115 0.000 1.009 45 T CB 0.218 69.048 68.868 -0.063 0.000 0.955 45 T HN 0.247 nan 8.240 nan 0.000 0.452 46 F N 1.530 121.502 119.950 0.037 0.000 2.450 46 F HA 0.598 5.126 4.527 0.002 0.000 0.332 46 F C 0.042 175.730 175.800 -0.187 0.000 1.093 46 F CA -0.979 56.984 58.000 -0.062 0.000 1.003 46 F CB 1.477 40.462 39.000 -0.026 0.000 1.151 46 F HN 0.165 nan 8.300 nan 0.000 0.474 47 V N 2.997 122.892 119.914 -0.032 0.000 2.384 47 V HA 0.246 4.367 4.120 0.002 0.000 0.287 47 V C -0.273 175.719 176.094 -0.169 0.000 1.020 47 V CA -0.843 61.413 62.300 -0.072 0.000 0.850 47 V CB 1.154 33.000 31.823 0.038 0.000 0.987 47 V HN 0.653 nan 8.190 nan 0.000 0.436 48 H N 4.292 123.414 119.070 0.087 0.000 2.508 48 H HA 0.496 5.054 4.556 0.002 0.000 0.224 48 H C -0.311 175.043 175.328 0.045 0.000 1.723 48 H CA -0.177 55.904 56.048 0.056 0.000 1.251 48 H CB 0.420 30.186 29.762 0.007 0.000 1.627 48 H HN 0.633 nan 8.280 nan 0.000 0.543 49 E N 0.718 120.985 120.200 0.111 0.000 2.446 49 E HA 0.189 4.540 4.350 0.002 0.000 0.276 49 E C -0.096 176.550 176.600 0.078 0.000 0.969 49 E CA -0.759 55.694 56.400 0.089 0.000 0.800 49 E CB 1.949 31.695 29.700 0.077 0.000 1.341 49 E HN 0.377 nan 8.360 nan 0.000 0.460 50 S N 0.091 115.829 115.700 0.064 0.000 2.584 50 S HA 0.025 4.497 4.470 0.002 0.000 0.270 50 S C 1.178 175.815 174.600 0.062 0.000 1.346 50 S CA -0.467 57.767 58.200 0.057 0.000 1.018 50 S CB 0.565 63.791 63.200 0.043 0.000 0.899 50 S HN 0.539 nan 8.310 nan 0.000 0.542 51 L N 2.167 123.427 121.223 0.061 0.000 2.083 51 L HA 0.066 4.407 4.340 0.002 0.000 0.209 51 L C 2.550 179.446 176.870 0.043 0.000 1.083 51 L CA 2.264 57.145 54.840 0.068 0.000 0.752 51 L CB -1.550 40.547 42.059 0.063 0.000 0.899 51 L HN 0.950 nan 8.230 nan 0.000 0.433 52 A N -0.760 122.078 122.820 0.030 0.000 1.877 52 A HA -0.220 4.102 4.320 0.002 0.000 0.216 52 A C 1.997 179.589 177.584 0.013 0.000 1.186 52 A CA 1.909 53.954 52.037 0.014 0.000 0.620 52 A CB -0.821 18.186 19.000 0.012 0.000 0.822 52 A HN 0.508 nan 8.150 nan 0.000 0.443 53 D N -0.441 119.975 120.400 0.027 0.000 2.144 53 D HA -0.078 4.563 4.640 0.002 0.000 0.200 53 D C 2.029 178.344 176.300 0.025 0.000 0.978 53 D CA 1.302 55.319 54.000 0.028 0.000 0.833 53 D CB -0.275 40.549 40.800 0.040 0.000 0.961 53 D HN 0.240 nan 8.370 nan 0.000 0.470 54 V N 0.721 120.660 119.914 0.041 0.000 2.379 54 V HA -0.195 3.927 4.120 0.002 0.000 0.245 54 V C 2.408 178.488 176.094 -0.023 0.000 1.044 54 V CA 1.341 63.668 62.300 0.046 0.000 1.036 54 V CB -0.476 31.427 31.823 0.133 0.000 0.664 54 V HN 0.169 nan 8.190 nan 0.000 0.453 55 Q N 0.061 119.841 119.800 -0.033 0.000 2.170 55 Q HA -0.167 4.175 4.340 0.002 0.000 0.203 55 Q C 2.361 178.296 176.000 -0.109 0.000 0.976 55 Q CA 1.619 57.367 55.803 -0.092 0.000 0.858 55 Q CB -0.407 28.292 28.738 -0.066 0.000 0.907 55 Q HN 0.670 nan 8.270 nan 0.000 0.433 56 A N 0.422 123.200 122.820 -0.070 0.000 2.070 56 A HA -0.119 4.203 4.320 0.002 0.000 0.220 56 A C 2.229 179.745 177.584 -0.113 0.000 1.159 56 A CA 0.978 52.970 52.037 -0.075 0.000 0.656 56 A CB -0.480 18.505 19.000 -0.025 0.000 0.800 56 A HN 0.218 nan 8.150 nan 0.000 0.453 57 V N -0.914 118.935 119.914 -0.110 0.000 2.568 57 V HA -0.317 3.805 4.120 0.002 0.000 0.253 57 V C 2.338 178.310 176.094 -0.204 0.000 1.072 57 V CA 1.811 64.035 62.300 -0.128 0.000 1.084 57 V CB -1.207 30.575 31.823 -0.068 0.000 0.676 57 V HN 0.724 nan 8.190 nan 0.000 0.469 58 c N -0.222 118.193 118.600 -0.309 0.000 2.449 58 c HA -0.030 4.542 4.570 0.002 0.000 0.283 58 c C 2.298 175.897 174.090 -0.818 0.000 1.453 58 c CA 0.928 56.875 56.329 -0.638 0.000 1.779 58 c CB -1.212 41.010 42.510 -0.478 0.000 1.779 58 c HN 0.544 nan 8.230 nan 0.000 0.546 59 S N -0.286 115.172 115.700 -0.403 0.000 2.601 59 S HA 0.147 4.618 4.470 0.002 0.000 0.244 59 S C 0.677 175.208 174.600 -0.114 0.000 1.001 59 S CA -0.141 57.910 58.200 -0.249 0.000 0.984 59 S CB 0.113 63.234 63.200 -0.132 0.000 0.842 59 S HN 0.684 nan 8.310 nan 0.000 0.474 60 Q N 1.261 120.958 119.800 -0.172 0.000 3.071 60 Q HA 0.357 4.698 4.340 0.002 0.000 0.204 60 Q C 0.037 175.905 176.000 -0.219 0.000 1.165 60 Q CA -0.747 54.776 55.803 -0.468 0.000 0.372 60 Q CB 0.330 28.521 28.738 -0.912 0.000 5.650 60 Q HN 0.063 nan 8.270 nan 0.000 0.309 61 K N 2.482 122.640 120.400 -0.403 0.000 2.310 61 K HA 0.060 4.381 4.320 0.002 0.000 0.290 61 K C -0.578 175.946 176.600 -0.127 0.000 1.077 61 K CA 0.060 56.291 56.287 -0.094 0.000 0.922 61 K CB 0.044 32.515 32.500 -0.048 0.000 1.057 61 K HN 0.394 nan 8.250 nan 0.000 0.479 62 N N 3.803 122.383 118.700 -0.199 0.000 2.468 62 N HA 0.063 4.805 4.740 0.002 0.000 0.265 62 N C -0.642 174.661 175.510 -0.346 0.000 1.199 62 N CA -0.307 52.384 53.050 -0.598 0.000 0.928 62 N CB 0.653 38.897 38.487 -0.406 0.000 1.059 62 N HN 0.360 nan 8.380 nan 0.000 0.467 63 V N 0.280 119.970 119.914 -0.373 0.000 3.181 63 V HA 0.803 4.924 4.120 0.002 0.000 0.308 63 V C -0.318 175.658 176.094 -0.195 0.000 1.214 63 V CA -1.207 60.967 62.300 -0.210 0.000 1.053 63 V CB 0.989 32.722 31.823 -0.150 0.000 1.069 63 V HN 0.687 nan 8.190 nan 0.000 0.441 64 A N 0.644 123.389 122.820 -0.124 0.000 2.388 64 A HA 0.609 4.930 4.320 0.002 0.000 0.257 64 A C 0.399 177.935 177.584 -0.081 0.000 1.095 64 A CA -0.102 51.876 52.037 -0.097 0.000 0.791 64 A CB -0.048 18.913 19.000 -0.066 0.000 1.029 64 A HN 1.210 nan 8.150 nan 0.000 0.489 65 c N 2.537 121.096 118.600 -0.068 0.000 2.595 65 c HA 0.279 4.850 4.570 0.002 0.000 0.384 65 c C 2.238 176.310 174.090 -0.031 0.000 1.289 65 c CA -0.416 55.886 56.329 -0.045 0.000 2.372 65 c CB 0.855 43.345 42.510 -0.033 0.000 2.593 65 c HN 1.046 nan 8.230 nan 0.000 0.639 66 K N 2.824 123.212 120.400 -0.021 0.000 2.127 66 K HA -0.213 4.108 4.320 0.002 0.000 0.208 66 K C 0.811 177.404 176.600 -0.011 0.000 1.047 66 K CA 2.545 58.824 56.287 -0.013 0.000 0.927 66 K CB -0.984 31.512 32.500 -0.006 0.000 0.716 66 K HN 0.823 nan 8.250 nan 0.000 0.450 67 N N -0.072 118.622 118.700 -0.010 0.000 2.322 67 N HA 0.100 4.842 4.740 0.002 0.000 0.194 67 N C 1.081 176.584 175.510 -0.011 0.000 1.126 67 N CA 0.716 53.762 53.050 -0.008 0.000 0.845 67 N CB 0.300 38.785 38.487 -0.003 0.000 0.976 67 N HN 0.491 nan 8.380 nan 0.000 0.475 68 G N -0.714 108.076 108.800 -0.017 0.000 2.195 68 G HA2 -0.304 3.657 3.960 0.002 0.000 0.246 68 G HA3 -0.304 3.657 3.960 0.002 0.000 0.246 68 G C -0.088 174.798 174.900 -0.024 0.000 0.984 68 G CA 0.161 45.249 45.100 -0.020 0.000 0.633 68 G HN 0.490 nan 8.290 nan 0.000 0.525 69 Q N -0.006 119.781 119.800 -0.022 0.000 2.535 69 Q HA 0.460 4.801 4.340 0.002 0.000 0.228 69 Q C 1.556 177.532 176.000 -0.040 0.000 1.062 69 Q CA 0.831 56.620 55.803 -0.022 0.000 0.967 69 Q CB 0.463 29.194 28.738 -0.013 0.000 1.273 69 Q HN 0.502 nan 8.270 nan 0.000 0.554 70 T N -2.665 111.865 114.554 -0.040 0.000 3.129 70 T HA 0.056 4.407 4.350 0.002 0.000 0.267 70 T C 0.367 175.011 174.700 -0.095 0.000 1.018 70 T CA -0.363 61.695 62.100 -0.070 0.000 0.903 70 T CB -0.080 68.757 68.868 -0.052 0.000 1.067 70 T HN 0.596 nan 8.240 nan 0.000 0.549 71 N N 0.561 119.232 118.700 -0.049 0.000 2.376 71 N HA 0.168 4.909 4.740 0.002 0.000 0.249 71 N C -0.474 175.041 175.510 0.009 0.000 1.140 71 N CA -0.463 52.601 53.050 0.023 0.000 0.870 71 N CB -0.763 37.775 38.487 0.085 0.000 1.124 71 N HN 0.276 nan 8.380 nan 0.000 0.505 72 c N 0.673 119.165 118.600 -0.179 0.000 2.370 72 c HA 0.558 5.129 4.570 0.002 0.000 0.354 72 c C -0.575 173.235 174.090 -0.467 0.000 1.218 72 c CA -0.359 55.883 56.329 -0.144 0.000 2.154 72 c CB -0.390 42.055 42.510 -0.109 0.000 2.391 72 c HN 0.404 nan 8.230 nan 0.000 0.540 73 Y N 0.867 121.116 120.300 -0.085 0.000 2.477 73 Y HA 0.510 5.061 4.550 0.002 0.000 0.347 73 Y C 0.023 175.858 175.900 -0.108 0.000 0.981 73 Y CA -0.459 57.575 58.100 -0.109 0.000 1.033 73 Y CB 1.241 39.621 38.460 -0.134 0.000 1.245 73 Y HN 0.608 nan 8.280 nan 0.000 0.455 74 Q N 1.835 121.620 119.800 -0.026 0.000 2.312 74 Q HA 0.526 4.867 4.340 0.002 0.000 0.263 74 Q C -0.782 175.173 176.000 -0.075 0.000 0.995 74 Q CA -0.922 54.859 55.803 -0.035 0.000 0.853 74 Q CB 1.423 30.125 28.738 -0.061 0.000 1.300 74 Q HN 0.808 nan 8.270 nan 0.000 0.448 75 S N 2.798 118.502 115.700 0.007 0.000 2.562 75 S HA 0.069 4.540 4.470 0.002 0.000 0.281 75 S C 0.412 175.089 174.600 0.128 0.000 1.333 75 S CA -0.356 57.851 58.200 0.011 0.000 1.052 75 S CB 0.357 63.609 63.200 0.087 0.000 0.884 75 S HN 0.655 nan 8.310 nan 0.000 0.506 76 Y N 2.139 122.524 120.300 0.141 0.000 2.200 76 Y HA 0.042 4.593 4.550 0.002 0.000 0.290 76 Y C 1.654 177.702 175.900 0.247 0.000 1.137 76 Y CA 0.513 58.691 58.100 0.130 0.000 1.163 76 Y CB -0.639 37.868 38.460 0.078 0.000 0.988 76 Y HN 0.585 nan 8.280 nan 0.000 0.518 77 S N -0.641 115.275 115.700 0.359 0.000 2.690 77 S HA 0.376 4.847 4.470 0.002 0.000 0.291 77 S C 0.202 174.794 174.600 -0.014 0.000 1.138 77 S CA -0.686 57.633 58.200 0.198 0.000 1.013 77 S CB 1.353 64.619 63.200 0.110 0.000 1.053 77 S HN 0.295 nan 8.310 nan 0.000 0.539 78 T N -0.055 114.330 114.554 -0.281 0.000 2.860 78 T HA 0.587 4.938 4.350 0.002 0.000 0.299 78 T C -0.206 174.418 174.700 -0.126 0.000 1.045 78 T CA -0.422 61.439 62.100 -0.399 0.000 1.071 78 T CB 0.013 68.674 68.868 -0.347 0.000 0.985 78 T HN 0.487 nan 8.240 nan 0.000 0.537 79 M N 1.444 120.995 119.600 -0.082 0.000 2.572 79 M HA 0.370 4.851 4.480 0.002 0.000 0.299 79 M C -0.014 176.295 176.300 0.015 0.000 1.205 79 M CA -0.899 54.398 55.300 -0.005 0.000 0.876 79 M CB 2.660 35.276 32.600 0.026 0.000 1.728 79 M HN 0.765 nan 8.290 nan 0.000 0.458 80 S N 3.428 119.160 115.700 0.053 0.000 2.488 80 S HA 0.582 5.053 4.470 0.002 0.000 0.278 80 S C -0.614 174.102 174.600 0.193 0.000 1.259 80 S CA -0.555 57.697 58.200 0.086 0.000 1.061 80 S CB -0.276 62.971 63.200 0.078 0.000 0.910 80 S HN 0.559 nan 8.310 nan 0.000 0.491 81 I N 1.649 122.326 120.570 0.180 0.000 3.074 81 I HA 0.696 4.867 4.170 0.002 0.000 0.310 81 I C -0.922 175.323 176.117 0.214 0.000 1.153 81 I CA -0.838 60.582 61.300 0.199 0.000 0.993 81 I CB 2.413 40.468 38.000 0.091 0.000 1.237 81 I HN 0.336 nan 8.210 nan 0.000 0.443 82 T N 1.700 116.389 114.554 0.226 0.000 2.840 82 T HA 0.341 4.692 4.350 0.002 0.000 0.287 82 T C -1.077 173.748 174.700 0.209 0.000 0.991 82 T CA -0.402 61.825 62.100 0.212 0.000 0.964 82 T CB 1.128 70.148 68.868 0.255 0.000 0.954 82 T HN 0.494 nan 8.240 nan 0.000 0.438 83 D N 2.029 122.518 120.400 0.148 0.000 2.277 83 D HA 0.314 4.956 4.640 0.002 0.000 0.249 83 D C -0.395 176.006 176.300 0.169 0.000 1.134 83 D CA -0.136 53.940 54.000 0.127 0.000 0.863 83 D CB 1.039 41.894 40.800 0.092 0.000 1.143 83 D HN 0.475 nan 8.370 nan 0.000 0.458 84 c N 3.501 122.200 118.600 0.164 0.000 2.298 84 c HA 0.497 5.068 4.570 0.002 0.000 0.323 84 c C 0.438 174.674 174.090 0.243 0.000 1.284 84 c CA -0.767 55.680 56.329 0.198 0.000 1.577 84 c CB 0.276 42.837 42.510 0.086 0.000 2.249 84 c HN 0.380 nan 8.230 nan 0.000 0.497 85 R N 1.974 122.665 120.500 0.318 0.000 2.575 85 R HA 0.343 4.684 4.340 0.002 0.000 0.293 85 R C -0.506 175.940 176.300 0.243 0.000 0.983 85 R CA -0.558 55.697 56.100 0.258 0.000 0.887 85 R CB 1.892 32.276 30.300 0.139 0.000 1.184 85 R HN 0.745 nan 8.270 nan 0.000 0.445 86 E N 1.648 121.910 120.200 0.103 0.000 2.437 86 E HA -0.030 4.321 4.350 0.002 0.000 0.263 86 E C 0.213 176.740 176.600 -0.121 0.000 1.030 86 E CA 0.519 56.779 56.400 -0.234 0.000 0.934 86 E CB 0.834 30.408 29.700 -0.211 0.000 0.943 86 E HN 0.517 nan 8.360 nan 0.000 0.444 87 T N -0.521 113.933 114.554 -0.167 0.000 2.824 87 T HA 0.290 4.641 4.350 0.002 0.000 0.277 87 T C 1.261 175.917 174.700 -0.074 0.000 0.975 87 T CA -0.391 61.663 62.100 -0.077 0.000 0.966 87 T CB 1.457 70.290 68.868 -0.060 0.000 1.054 87 T HN 0.462 nan 8.240 nan 0.000 0.533 88 G N -0.029 108.747 108.800 -0.041 0.000 2.509 88 G HA2 -0.088 3.874 3.960 0.002 0.000 0.218 88 G HA3 -0.088 3.874 3.960 0.002 0.000 0.218 88 G C 1.526 176.404 174.900 -0.037 0.000 1.124 88 G CA 0.662 45.742 45.100 -0.033 0.000 0.776 88 G HN 0.923 nan 8.290 nan 0.000 0.547 89 S N -0.570 115.104 115.700 -0.044 0.000 2.558 89 S HA 0.230 4.701 4.470 0.002 0.000 0.217 89 S C 1.192 175.759 174.600 -0.054 0.000 0.975 89 S CA 0.312 58.488 58.200 -0.040 0.000 0.912 89 S CB 0.064 63.246 63.200 -0.030 0.000 0.776 89 S HN 0.134 nan 8.310 nan 0.000 0.526 90 S N 2.367 118.015 115.700 -0.087 0.000 2.546 90 S HA 0.199 4.670 4.470 0.002 0.000 0.290 90 S C -0.318 174.248 174.600 -0.057 0.000 1.262 90 S CA -0.174 57.957 58.200 -0.115 0.000 1.083 90 S CB -0.081 62.990 63.200 -0.215 0.000 0.859 90 S HN 0.590 nan 8.310 nan 0.000 0.495 91 K N 5.234 125.615 120.400 -0.032 0.000 2.687 91 K HA 0.111 4.432 4.320 0.002 0.000 0.249 91 K C -1.236 175.382 176.600 0.031 0.000 0.994 91 K CA -0.709 55.585 56.287 0.012 0.000 0.913 91 K CB 0.637 33.137 32.500 0.001 0.000 1.202 91 K HN 0.697 nan 8.250 nan 0.000 0.460 92 Y N 5.988 126.277 120.300 -0.018 0.000 2.987 92 Y HA -0.064 4.486 4.550 0.001 0.000 0.339 92 Y C -1.312 174.586 175.900 -0.003 0.000 1.272 92 Y CA -0.223 57.874 58.100 -0.004 0.000 1.562 92 Y CB 0.829 39.290 38.460 0.003 0.000 1.253 92 Y HN 0.545 nan 8.280 nan 0.000 0.604 93 P HA -0.031 nan 4.420 nan 0.000 0.249 93 P C -0.713 176.357 177.300 -0.384 0.000 1.229 93 P CA 0.578 63.039 63.100 -1.065 0.000 0.788 93 P CB 0.331 31.506 31.700 -0.875 0.000 1.072 94 N N 0.741 119.318 118.700 -0.205 0.000 3.188 94 N HA 0.099 4.841 4.740 0.002 0.000 0.279 94 N C -0.031 175.445 175.510 -0.057 0.000 1.213 94 N CA -0.095 52.895 53.050 -0.100 0.000 1.138 94 N CB -0.199 38.242 38.487 -0.077 0.000 1.417 94 N HN 0.138 nan 8.380 nan 0.000 0.526 95 c N 0.970 119.558 118.600 -0.020 0.000 2.657 95 c HA 0.682 5.253 4.570 0.002 0.000 0.404 95 c C 1.019 175.068 174.090 -0.068 0.000 1.291 95 c CA -0.507 55.809 56.329 -0.021 0.000 2.218 95 c CB -0.057 42.537 42.510 0.140 0.000 2.687 95 c HN 0.643 nan 8.230 nan 0.000 0.634 96 A N 1.831 124.468 122.820 -0.305 0.000 2.547 96 A HA 0.806 5.127 4.320 0.002 0.000 0.297 96 A C -1.694 175.592 177.584 -0.496 0.000 1.056 96 A CA -0.388 51.524 52.037 -0.207 0.000 0.688 96 A CB 0.831 19.764 19.000 -0.112 0.000 1.282 96 A HN 0.773 nan 8.150 nan 0.000 0.400 97 Y N 0.422 120.748 120.300 0.042 0.000 2.553 97 Y HA 0.574 5.125 4.550 0.002 0.000 0.347 97 Y C 0.128 176.065 175.900 0.062 0.000 1.019 97 Y CA -0.735 57.400 58.100 0.057 0.000 1.032 97 Y CB 2.245 40.752 38.460 0.077 0.000 1.284 97 Y HN 0.715 nan 8.280 nan 0.000 0.466 98 K N 1.180 121.708 120.400 0.213 0.000 2.172 98 K HA 0.501 4.822 4.320 0.002 0.000 0.276 98 K C -1.017 175.699 176.600 0.193 0.000 1.013 98 K CA -0.270 56.111 56.287 0.157 0.000 0.913 98 K CB 0.881 33.444 32.500 0.105 0.000 1.055 98 K HN 0.738 nan 8.250 nan 0.000 0.461 99 T N 2.904 117.557 114.554 0.165 0.000 2.767 99 T HA 0.281 4.633 4.350 0.002 0.000 0.284 99 T C -0.951 173.816 174.700 0.111 0.000 0.973 99 T CA -0.331 61.871 62.100 0.171 0.000 0.996 99 T CB 1.375 70.352 68.868 0.181 0.000 0.927 99 T HN 0.548 nan 8.240 nan 0.000 0.456 100 T N 3.529 118.146 114.554 0.104 0.000 2.881 100 T HA 0.388 4.740 4.350 0.002 0.000 0.291 100 T C -0.632 174.097 174.700 0.048 0.000 0.990 100 T CA -0.727 61.412 62.100 0.064 0.000 0.976 100 T CB 1.873 70.780 68.868 0.065 0.000 0.970 100 T HN 0.415 nan 8.240 nan 0.000 0.438 101 Q N 2.062 121.868 119.800 0.010 0.000 2.235 101 Q HA 0.780 5.121 4.340 0.002 0.000 0.250 101 Q C -0.960 175.042 176.000 0.002 0.000 0.909 101 Q CA -0.343 55.452 55.803 -0.014 0.000 0.910 101 Q CB 1.132 29.827 28.738 -0.071 0.000 1.223 101 Q HN 0.918 nan 8.270 nan 0.000 0.432 102 A N 3.531 126.359 122.820 0.013 0.000 2.609 102 A HA 0.739 5.060 4.320 0.002 0.000 0.291 102 A C -1.514 176.074 177.584 0.008 0.000 1.096 102 A CA -0.930 51.114 52.037 0.013 0.000 0.684 102 A CB 1.520 20.535 19.000 0.026 0.000 1.282 102 A HN 0.822 nan 8.150 nan 0.000 0.412 103 N N 0.452 119.147 118.700 -0.009 0.000 2.573 103 N HA 0.529 5.270 4.740 0.002 0.000 0.262 103 N C -1.188 174.287 175.510 -0.058 0.000 1.029 103 N CA -0.377 52.655 53.050 -0.030 0.000 0.882 103 N CB 1.586 40.050 38.487 -0.038 0.000 1.204 103 N HN 0.566 nan 8.380 nan 0.000 0.519 104 K N 0.408 120.766 120.400 -0.070 0.000 2.509 104 K HA 0.411 4.732 4.320 0.002 0.000 0.266 104 K C -1.048 175.466 176.600 -0.143 0.000 0.987 104 K CA -0.907 55.326 56.287 -0.090 0.000 0.868 104 K CB 1.776 34.281 32.500 0.010 0.000 1.421 104 K HN 0.417 nan 8.250 nan 0.000 0.444 105 H N 1.541 120.630 119.070 0.031 0.000 2.652 105 H HA 0.199 4.756 4.556 0.002 0.000 0.349 105 H C 0.175 175.514 175.328 0.020 0.000 1.099 105 H CA -0.040 56.025 56.048 0.029 0.000 1.417 105 H CB 0.621 30.401 29.762 0.029 0.000 1.457 105 H HN 0.476 nan 8.280 nan 0.000 0.568 106 I N 0.166 120.806 120.570 0.118 0.000 2.566 106 I HA 0.493 4.664 4.170 0.002 0.000 0.303 106 I C -0.409 175.743 176.117 0.057 0.000 0.983 106 I CA -0.830 60.512 61.300 0.070 0.000 1.235 106 I CB 1.273 39.307 38.000 0.056 0.000 1.386 106 I HN 0.329 nan 8.210 nan 0.000 0.494 107 I N 5.791 126.380 120.570 0.032 0.000 2.439 107 I HA 0.478 4.650 4.170 0.002 0.000 0.285 107 I C -0.519 175.605 176.117 0.011 0.000 1.021 107 I CA -0.839 60.469 61.300 0.014 0.000 1.091 107 I CB 1.889 39.887 38.000 -0.003 0.000 1.242 107 I HN 0.570 nan 8.210 nan 0.000 0.439 108 V N 2.589 122.514 119.914 0.017 0.000 2.914 108 V HA 0.935 5.057 4.120 0.002 0.000 0.314 108 V C -0.099 176.001 176.094 0.011 0.000 1.084 108 V CA -0.801 61.500 62.300 0.002 0.000 0.963 108 V CB 1.753 33.534 31.823 -0.069 0.000 1.025 108 V HN 0.721 nan 8.190 nan 0.000 0.432 109 A N 1.650 124.467 122.820 -0.005 0.000 2.309 109 A HA 0.758 5.079 4.320 0.002 0.000 0.298 109 A C -0.131 177.438 177.584 -0.025 0.000 1.165 109 A CA -0.299 51.748 52.037 0.017 0.000 0.821 109 A CB 0.446 19.456 19.000 0.016 0.000 1.102 109 A HN 1.143 nan 8.150 nan 0.000 0.500 110 c N 1.514 120.133 118.600 0.031 0.000 2.507 110 c HA 0.748 5.319 4.570 0.002 0.000 0.319 110 c C 0.085 174.158 174.090 -0.029 0.000 1.208 110 c CA -0.490 55.805 56.329 -0.057 0.000 1.619 110 c CB 0.965 43.405 42.510 -0.116 0.000 2.230 110 c HN 0.941 nan 8.230 nan 0.000 0.492 111 E N 0.332 120.496 120.200 -0.060 0.000 2.343 111 E HA 0.741 5.092 4.350 0.002 0.000 0.270 111 E C -0.124 176.449 176.600 -0.045 0.000 0.895 111 E CA -0.389 55.992 56.400 -0.032 0.000 0.767 111 E CB 2.626 32.316 29.700 -0.017 0.000 1.248 111 E HN 0.970 nan 8.360 nan 0.000 0.440 112 G N 1.319 110.103 108.800 -0.027 0.000 2.427 112 G HA2 0.278 4.239 3.960 0.002 0.000 0.306 112 G HA3 0.278 4.239 3.960 0.002 0.000 0.306 112 G C -1.669 173.226 174.900 -0.007 0.000 1.280 112 G CA -0.680 44.405 45.100 -0.025 0.000 0.837 112 G HN 0.353 nan 8.290 nan 0.000 0.482 113 N N 1.196 119.897 118.700 0.002 0.000 2.260 113 N HA 0.557 5.298 4.740 0.002 0.000 0.293 113 N C -2.448 173.080 175.510 0.030 0.000 1.058 113 N CA -0.647 52.410 53.050 0.012 0.000 0.824 113 N CB 2.279 40.771 38.487 0.009 0.000 1.551 113 N HN 0.604 nan 8.380 nan 0.000 0.475 114 P HA 0.081 nan 4.420 nan 0.000 0.270 114 P C -0.866 176.492 177.300 0.097 0.000 1.223 114 P CA -0.083 63.052 63.100 0.058 0.000 0.785 114 P CB 0.721 32.444 31.700 0.038 0.000 0.923 115 Y N 2.472 122.757 120.300 -0.026 0.000 2.539 115 Y HA 0.341 4.893 4.550 0.002 0.000 0.352 115 Y C 0.198 176.082 175.900 -0.026 0.000 1.004 115 Y CA -0.156 57.928 58.100 -0.027 0.000 1.278 115 Y CB -0.140 38.305 38.460 -0.025 0.000 1.136 115 Y HN 0.263 nan 8.280 nan 0.000 0.528 116 V N 3.828 123.606 119.914 -0.225 0.000 3.160 116 V HA 0.750 4.871 4.120 0.002 0.000 0.310 116 V C -2.675 173.262 176.094 -0.261 0.000 1.181 116 V CA -2.801 59.388 62.300 -0.185 0.000 1.047 116 V CB 1.184 32.952 31.823 -0.092 0.000 1.068 116 V HN 0.541 nan 8.190 nan 0.000 0.441 117 P HA 0.449 nan 4.420 nan 0.000 0.271 117 P C 0.339 177.529 177.300 -0.184 0.000 1.216 117 P CA 0.098 63.094 63.100 -0.173 0.000 0.771 117 P CB 1.229 32.878 31.700 -0.086 0.000 0.864 118 V N -1.082 118.672 119.914 -0.267 0.000 3.548 118 V HA 0.314 4.435 4.120 0.002 0.000 0.279 118 V C 0.125 175.883 176.094 -0.559 0.000 1.446 118 V CA 0.432 62.485 62.300 -0.411 0.000 1.023 118 V CB -0.466 31.030 31.823 -0.546 0.000 0.820 118 V HN 0.483 nan 8.190 nan 0.000 0.438 119 H N -0.400 118.659 119.070 -0.018 0.000 3.012 119 H HA 0.521 5.078 4.556 0.002 0.000 0.367 119 H C -1.900 173.454 175.328 0.043 0.000 1.211 119 H CA -0.932 55.131 56.048 0.025 0.000 1.139 119 H CB 2.314 32.079 29.762 0.005 0.000 1.838 119 H HN 0.221 nan 8.280 nan 0.000 0.550 120 F N 1.440 121.455 119.950 0.108 0.000 2.415 120 F HA 0.159 4.688 4.527 0.002 0.000 0.348 120 F C 0.790 176.616 175.800 0.044 0.000 1.119 120 F CA -0.186 57.844 58.000 0.049 0.000 1.069 120 F CB 0.952 39.969 39.000 0.028 0.000 1.124 120 F HN 0.544 nan 8.300 nan 0.000 0.472 121 D N 3.225 123.432 120.400 -0.321 0.000 2.369 121 D HA 0.450 5.092 4.640 0.002 0.000 0.231 121 D C -0.294 175.991 176.300 -0.024 0.000 0.967 121 D CA 1.151 55.086 54.000 -0.109 0.000 0.905 121 D CB 0.545 41.260 40.800 -0.143 0.000 1.044 121 D HN 0.656 nan 8.370 nan 0.000 0.487 122 A N -1.451 121.266 122.820 -0.172 0.000 2.456 122 A HA 0.620 4.941 4.320 0.002 0.000 0.294 122 A C -1.244 176.354 177.584 0.024 0.000 1.057 122 A CA -0.583 51.491 52.037 0.062 0.000 0.623 122 A CB 0.748 19.755 19.000 0.011 0.000 1.338 122 A HN -0.046 nan 8.150 nan 0.000 0.464 123 S N -1.558 114.220 115.700 0.131 0.000 2.627 123 S HA 0.887 5.358 4.470 0.002 0.000 0.283 123 S C -0.588 174.047 174.600 0.058 0.000 1.127 123 S CA 0.120 58.385 58.200 0.108 0.000 0.863 123 S CB 1.842 65.167 63.200 0.208 0.000 1.121 123 S HN 2.161 nan 8.310 nan 0.000 0.479 124 V N 0.000 119.937 119.914 0.039 0.000 2.409 124 V HA 0.000 4.121 4.120 0.002 0.000 0.244 124 V CA 0.000 62.315 62.300 0.025 0.000 1.235 124 V CB 0.000 31.829 31.823 0.009 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556