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 3djv_1_B 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 0.000 176.608 176.600 0.014 0.000 0.988 1 K CA 0.000 56.294 56.287 0.012 0.000 0.838 1 K CB 0.000 32.507 32.500 0.012 0.000 1.064 2 E N 2.091 122.300 120.200 0.014 0.000 2.558 2 E HA 0.004 4.367 4.350 0.022 0.000 0.255 2 E C -0.109 176.504 176.600 0.022 0.000 0.968 2 E CA 0.263 56.673 56.400 0.017 0.000 0.939 2 E CB 0.550 30.259 29.700 0.015 0.000 0.921 2 E HN 0.520 nan 8.360 nan 0.000 0.477 3 S N 3.306 119.021 115.700 0.024 0.000 2.579 3 S HA 0.210 4.693 4.470 0.022 0.000 0.275 3 S C 1.140 175.766 174.600 0.043 0.000 1.345 3 S CA -0.176 58.041 58.200 0.028 0.000 1.031 3 S CB 1.697 64.912 63.200 0.025 0.000 0.892 3 S HN 0.636 nan 8.310 nan 0.000 0.529 4 A N 2.867 125.714 122.820 0.045 0.000 1.940 4 A HA 0.111 4.444 4.320 0.022 0.000 0.219 4 A C 2.416 180.060 177.584 0.100 0.000 1.176 4 A CA 1.844 53.922 52.037 0.068 0.000 0.631 4 A CB -1.651 17.379 19.000 0.050 0.000 0.814 4 A HN 1.398 nan 8.150 nan 0.000 0.446 5 A N -0.141 122.720 122.820 0.069 0.000 1.877 5 A HA 0.147 4.480 4.320 0.022 0.000 0.216 5 A C 2.517 180.180 177.584 0.132 0.000 1.186 5 A CA 2.155 54.240 52.037 0.081 0.000 0.620 5 A CB -1.031 17.989 19.000 0.033 0.000 0.822 5 A HN 1.074 nan 8.150 nan 0.000 0.443 6 A N -0.318 122.554 122.820 0.086 0.000 1.930 6 A HA -0.148 4.186 4.320 0.022 0.000 0.217 6 A C 2.130 179.759 177.584 0.075 0.000 1.175 6 A CA 1.961 54.041 52.037 0.071 0.000 0.627 6 A CB -0.449 18.574 19.000 0.038 0.000 0.815 6 A HN 0.569 nan 8.150 nan 0.000 0.443 7 K N -1.415 119.034 120.400 0.082 0.000 2.057 7 K HA -0.179 4.154 4.320 0.022 0.000 0.207 7 K C 1.800 178.453 176.600 0.088 0.000 1.049 7 K CA 1.729 58.053 56.287 0.062 0.000 0.931 7 K CB -0.348 32.193 32.500 0.068 0.000 0.714 7 K HN 0.405 nan 8.250 nan 0.000 0.440 8 F N 2.201 122.183 119.950 0.053 0.000 2.134 8 F HA -0.149 4.392 4.527 0.022 0.000 0.299 8 F C 1.837 177.691 175.800 0.090 0.000 1.097 8 F CA 1.696 59.777 58.000 0.135 0.000 1.264 8 F CB -0.011 39.063 39.000 0.123 0.000 1.001 8 F HN 0.135 nan 8.300 nan 0.000 0.479 9 E N -0.069 120.261 120.200 0.217 0.000 2.077 9 E HA -0.270 4.093 4.350 0.022 0.000 0.193 9 E C 2.331 178.896 176.600 -0.057 0.000 0.989 9 E CA 1.243 57.699 56.400 0.093 0.000 0.800 9 E CB -0.298 29.470 29.700 0.114 0.000 0.746 9 E HN 0.411 nan 8.360 nan 0.000 0.452 10 R N 1.009 121.469 120.500 -0.067 0.000 2.066 10 R HA -0.163 4.190 4.340 0.022 0.000 0.232 10 R C 2.156 178.327 176.300 -0.215 0.000 1.131 10 R CA 1.577 57.611 56.100 -0.110 0.000 0.955 10 R CB 0.053 30.305 30.300 -0.080 0.000 0.851 10 R HN 0.176 nan 8.270 nan 0.000 0.432 11 Q N -1.507 118.079 119.800 -0.356 0.000 2.245 11 Q HA -0.075 4.278 4.340 0.022 0.000 0.201 11 Q C 0.904 176.411 176.000 -0.822 0.000 0.955 11 Q CA 0.862 56.284 55.803 -0.634 0.000 0.870 11 Q CB 0.440 28.642 28.738 -0.892 0.000 0.945 11 Q HN 0.584 nan 8.270 nan 0.000 0.461 12 H N -2.231 116.595 119.070 -0.407 0.000 3.360 12 H HA 0.253 4.823 4.556 0.022 0.000 0.262 12 H C -0.025 175.099 175.328 -0.340 0.000 1.149 12 H CA 0.006 55.758 56.048 -0.493 0.000 1.181 12 H CB 0.961 30.121 29.762 -1.004 0.000 1.564 12 H HN 0.079 nan 8.280 nan 0.000 0.565 13 M N 1.369 120.875 119.600 -0.157 0.000 2.205 13 M HA 0.222 4.715 4.480 0.022 0.000 0.344 13 M C -0.529 175.750 176.300 -0.035 0.000 1.085 13 M CA -0.284 54.990 55.300 -0.042 0.000 1.001 13 M CB 1.713 34.330 32.600 0.028 0.000 1.626 13 M HN -0.045 nan 8.290 nan 0.000 0.442 14 D N 1.025 121.416 120.400 -0.015 0.000 2.735 14 D HA 0.314 4.968 4.640 0.022 0.000 0.291 14 D C 0.273 176.574 176.300 0.001 0.000 1.205 14 D CA 0.042 54.034 54.000 -0.013 0.000 0.777 14 D CB 0.706 41.492 40.800 -0.023 0.000 1.234 14 D HN 0.414 nan 8.370 nan 0.000 0.520 15 S N -0.624 115.082 115.700 0.010 0.000 2.428 15 S HA 0.030 4.513 4.470 0.022 0.000 0.230 15 S C 1.852 176.458 174.600 0.010 0.000 1.014 15 S CA 0.766 58.975 58.200 0.015 0.000 0.957 15 S CB 0.372 63.586 63.200 0.023 0.000 0.784 15 S HN 0.492 nan 8.310 nan 0.000 0.499 16 G N 1.210 110.014 108.800 0.005 0.000 3.088 16 G HA2 0.194 4.168 3.960 0.022 0.000 0.217 16 G HA3 0.194 4.168 3.960 0.022 0.000 0.217 16 G C 0.145 175.048 174.900 0.004 0.000 1.159 16 G CA -0.288 44.815 45.100 0.004 0.000 0.760 16 G HN 0.273 nan 8.290 nan 0.000 0.550 17 N N -0.482 118.220 118.700 0.003 0.000 2.416 17 N HA 0.314 5.067 4.740 0.022 0.000 0.276 17 N C -1.466 174.046 175.510 0.003 0.000 1.261 17 N CA -0.418 52.634 53.050 0.004 0.000 0.790 17 N CB 1.974 40.462 38.487 0.001 0.000 1.554 17 N HN -0.050 nan 8.380 nan 0.000 0.481 18 S N 1.126 116.829 115.700 0.005 0.000 2.457 18 S HA 0.373 4.856 4.470 0.022 0.000 0.289 18 S C -1.518 173.083 174.600 0.002 0.000 1.163 18 S CA -1.521 56.681 58.200 0.004 0.000 1.078 18 S CB 0.764 63.967 63.200 0.006 0.000 0.987 18 S HN 0.338 nan 8.310 nan 0.000 0.482 19 P HA -0.021 nan 4.420 nan 0.000 0.226 19 P C 0.880 178.179 177.300 -0.002 0.000 1.153 19 P CA 0.603 63.702 63.100 -0.003 0.000 0.777 19 P CB -0.109 31.588 31.700 -0.006 0.000 0.794 20 S N -2.219 113.481 115.700 -0.000 0.000 2.575 20 S HA 0.108 4.591 4.470 0.022 0.000 0.215 20 S C 0.976 175.577 174.600 0.002 0.000 0.966 20 S CA -0.408 57.791 58.200 -0.001 0.000 0.911 20 S CB -0.715 62.483 63.200 -0.002 0.000 0.780 20 S HN 0.029 nan 8.310 nan 0.000 0.514 21 S N 1.906 117.611 115.700 0.007 0.000 2.549 21 S HA 0.282 4.765 4.470 0.022 0.000 0.279 21 S C 1.241 175.852 174.600 0.019 0.000 1.321 21 S CA -0.020 58.188 58.200 0.014 0.000 1.054 21 S CB 0.691 63.903 63.200 0.020 0.000 0.899 21 S HN 0.581 nan 8.310 nan 0.000 0.497 22 S N 2.551 118.260 115.700 0.016 0.000 2.503 22 S HA 0.007 4.490 4.470 0.022 0.000 0.217 22 S C 1.456 176.081 174.600 0.042 0.000 0.999 22 S CA 0.416 58.624 58.200 0.013 0.000 0.914 22 S CB -0.144 63.048 63.200 -0.013 0.000 0.782 22 S HN 0.793 nan 8.310 nan 0.000 0.520 23 S N 1.040 116.770 115.700 0.049 0.000 2.575 23 S HA 0.214 4.697 4.470 0.022 0.000 0.215 23 S C 1.166 175.822 174.600 0.092 0.000 0.966 23 S CA 0.025 58.267 58.200 0.069 0.000 0.911 23 S CB -0.477 62.754 63.200 0.051 0.000 0.780 23 S HN 0.409 nan 8.310 nan 0.000 0.514 24 N N 0.694 119.444 118.700 0.084 0.000 2.336 24 N HA 0.096 4.849 4.740 0.022 0.000 0.189 24 N C 0.915 176.467 175.510 0.070 0.000 1.113 24 N CA -0.177 52.915 53.050 0.069 0.000 0.858 24 N CB -0.533 37.976 38.487 0.037 0.000 0.970 24 N HN 0.537 nan 8.380 nan 0.000 0.471 25 Y N 0.338 120.626 120.300 -0.022 0.000 2.081 25 Y HA -0.344 4.219 4.550 0.023 0.000 0.280 25 Y C 2.188 178.041 175.900 -0.078 0.000 1.163 25 Y CA 1.943 60.005 58.100 -0.064 0.000 1.135 25 Y CB -0.641 37.777 38.460 -0.070 0.000 0.970 25 Y HN 0.148 nan 8.280 nan 0.000 0.498 26 c N 0.922 119.549 118.600 0.045 0.000 2.429 26 c HA -0.192 4.391 4.570 0.022 0.000 0.277 26 c C 2.511 176.517 174.090 -0.140 0.000 1.262 26 c CA 1.253 57.538 56.329 -0.073 0.000 1.733 26 c CB -1.427 41.147 42.510 0.107 0.000 2.010 26 c HN 0.651 nan 8.230 nan 0.000 0.483 27 N N 1.170 119.891 118.700 0.035 0.000 2.094 27 N HA -0.094 4.659 4.740 0.022 0.000 0.191 27 N C 1.604 177.092 175.510 -0.037 0.000 1.023 27 N CA 1.328 54.436 53.050 0.097 0.000 0.857 27 N CB -0.543 38.004 38.487 0.099 0.000 1.013 27 N HN 0.513 nan 8.380 nan 0.000 0.426 28 L N -0.522 120.617 121.223 -0.140 0.000 2.095 28 L HA -0.002 4.352 4.340 0.022 0.000 0.204 28 L C 2.235 178.934 176.870 -0.285 0.000 1.080 28 L CA 0.676 55.405 54.840 -0.184 0.000 0.759 28 L CB -0.250 41.699 42.059 -0.182 0.000 0.914 28 L HN 0.112 nan 8.230 nan 0.000 0.439 29 M N -0.517 118.773 119.600 -0.517 0.000 2.200 29 M HA -0.111 4.382 4.480 0.022 0.000 0.265 29 M C 2.213 178.334 176.300 -0.298 0.000 1.066 29 M CA 1.696 56.610 55.300 -0.643 0.000 1.127 29 M CB -0.188 31.562 32.600 -1.417 0.000 1.379 29 M HN 0.059 nan 8.290 nan 0.000 0.420 30 M N -1.113 118.366 119.600 -0.201 0.000 2.159 30 M HA -0.222 4.271 4.480 0.022 0.000 0.263 30 M C 2.569 178.854 176.300 -0.025 0.000 1.063 30 M CA 1.400 56.648 55.300 -0.086 0.000 1.110 30 M CB -2.014 30.357 32.600 -0.381 0.000 1.374 30 M HN 0.567 nan 8.290 nan 0.000 0.411 31 C N -0.046 119.230 119.300 -0.039 0.000 2.473 31 C HA -0.178 4.295 4.460 0.022 0.000 0.279 31 C C 3.241 178.214 174.990 -0.029 0.000 1.250 31 C CA 1.319 60.331 59.018 -0.009 0.000 1.713 31 C CB -1.239 26.490 27.740 -0.018 0.000 2.066 31 C HN 0.738 nan 8.230 nan 0.000 0.474 32 C N 2.090 121.344 119.300 -0.075 0.000 2.398 32 C HA -0.069 4.405 4.460 0.022 0.000 0.276 32 C C 2.583 177.552 174.990 -0.034 0.000 1.222 32 C CA 1.263 60.237 59.018 -0.073 0.000 1.746 32 C CB -1.502 26.162 27.740 -0.127 0.000 2.039 32 C HN 0.674 nan 8.230 nan 0.000 0.470 33 R N 0.562 121.055 120.500 -0.012 0.000 2.391 33 R HA 0.132 4.486 4.340 0.022 0.000 0.249 33 R C 0.574 176.899 176.300 0.041 0.000 0.957 33 R CA 0.092 56.216 56.100 0.041 0.000 1.093 33 R CB -0.704 29.679 30.300 0.138 0.000 1.156 33 R HN 0.698 nan 8.270 nan 0.000 0.526 34 K N -0.210 120.207 120.400 0.029 0.000 3.167 34 K HA -0.169 4.165 4.320 0.022 0.000 0.272 34 K C 0.324 176.950 176.600 0.042 0.000 1.137 34 K CA 0.794 57.102 56.287 0.034 0.000 0.800 34 K CB -1.399 31.117 32.500 0.027 0.000 1.253 34 K HN 0.184 nan 8.250 nan 0.000 0.497 35 M N -0.087 119.542 119.600 0.049 0.000 2.405 35 M HA 0.006 4.499 4.480 0.022 0.000 0.292 35 M C 1.100 177.465 176.300 0.108 0.000 1.111 35 M CA 0.541 55.872 55.300 0.052 0.000 0.979 35 M CB 0.668 33.274 32.600 0.010 0.000 1.426 35 M HN 0.292 nan 8.290 nan 0.000 0.509 36 T N -3.559 111.074 114.554 0.132 0.000 3.145 36 T HA 0.288 4.651 4.350 0.022 0.000 0.281 36 T C 0.249 175.105 174.700 0.261 0.000 1.003 36 T CA -0.429 61.798 62.100 0.212 0.000 0.901 36 T CB 0.171 69.164 68.868 0.209 0.000 1.112 36 T HN 0.234 nan 8.240 nan 0.000 0.535 37 Q N 0.743 120.649 119.800 0.176 0.000 2.274 37 Q HA 0.524 4.877 4.340 0.022 0.000 0.256 37 Q C 1.234 177.289 176.000 0.092 0.000 0.927 37 Q CA 0.119 56.030 55.803 0.180 0.000 0.939 37 Q CB 1.344 30.141 28.738 0.099 0.000 1.201 37 Q HN 0.475 nan 8.270 nan 0.000 0.426 38 G N 3.125 111.969 108.800 0.072 0.000 2.550 38 G HA2 -0.363 3.611 3.960 0.022 0.000 0.233 38 G HA3 -0.363 3.611 3.960 0.022 0.000 0.233 38 G C 0.021 174.410 174.900 -0.852 0.000 1.170 38 G CA 0.855 45.797 45.100 -0.263 0.000 0.693 38 G HN 0.633 nan 8.290 nan 0.000 0.512 39 K N -1.233 118.827 120.400 -0.567 0.000 2.579 39 K HA 0.637 4.970 4.320 0.022 0.000 0.284 39 K C -0.789 175.794 176.600 -0.029 0.000 0.990 39 K CA -0.570 55.415 56.287 -0.502 0.000 0.880 39 K CB 0.767 33.098 32.500 -0.282 0.000 1.488 39 K HN 0.331 nan 8.250 nan 0.000 0.425 40 c N 1.877 120.536 118.600 0.098 0.000 2.464 40 c HA 0.279 4.862 4.570 0.022 0.000 0.370 40 c C 0.271 174.449 174.090 0.147 0.000 1.267 40 c CA -0.493 55.948 56.329 0.186 0.000 1.781 40 c CB -0.612 41.970 42.510 0.120 0.000 2.431 40 c HN 0.796 nan 8.230 nan 0.000 0.556 41 K N 5.811 126.324 120.400 0.189 0.000 2.436 41 K HA 0.043 4.376 4.320 0.022 0.000 0.282 41 K C -1.073 175.657 176.600 0.216 0.000 1.044 41 K CA -0.687 55.683 56.287 0.139 0.000 1.028 41 K CB 0.805 33.352 32.500 0.078 0.000 0.919 41 K HN 0.446 nan 8.250 nan 0.000 0.474 42 P HA -0.079 nan 4.420 nan 0.000 0.219 42 P C -0.283 177.121 177.300 0.173 0.000 1.150 42 P CA 0.608 63.786 63.100 0.130 0.000 0.814 42 P CB 0.331 32.069 31.700 0.063 0.000 0.787 43 V N -0.077 119.903 119.914 0.110 0.000 2.733 43 V HA 0.480 4.613 4.120 0.022 0.000 0.306 43 V C -0.845 175.218 176.094 -0.052 0.000 1.084 43 V CA -0.584 61.749 62.300 0.054 0.000 0.905 43 V CB 1.795 33.640 31.823 0.037 0.000 1.010 43 V HN 0.011 nan 8.190 nan 0.000 0.424 44 N N 1.352 119.964 118.700 -0.147 0.000 2.367 44 N HA 0.600 5.353 4.740 0.022 0.000 0.278 44 N C -1.208 174.004 175.510 -0.497 0.000 1.117 44 N CA -0.270 52.561 53.050 -0.364 0.000 0.867 44 N CB 2.430 40.644 38.487 -0.455 0.000 1.649 44 N HN 0.619 nan 8.380 nan 0.000 0.479 45 T N 2.515 116.611 114.554 -0.763 0.000 2.797 45 T HA 0.515 4.879 4.350 0.022 0.000 0.279 45 T C -0.975 173.169 174.700 -0.926 0.000 0.991 45 T CA -0.144 61.461 62.100 -0.825 0.000 0.979 45 T CB 0.173 68.268 68.868 -1.287 0.000 0.943 45 T HN 0.243 nan 8.240 nan 0.000 0.444 46 F N 1.729 121.472 119.950 -0.345 0.000 2.443 46 F HA 0.579 5.118 4.527 0.021 0.000 0.335 46 F C 0.105 175.594 175.800 -0.518 0.000 1.104 46 F CA -0.997 56.815 58.000 -0.313 0.000 1.013 46 F CB 1.357 40.310 39.000 -0.078 0.000 1.136 46 F HN 0.170 nan 8.300 nan 0.000 0.470 47 V N 3.564 123.325 119.914 -0.254 0.000 2.435 47 V HA 0.243 4.376 4.120 0.022 0.000 0.290 47 V C 0.224 176.132 176.094 -0.311 0.000 1.030 47 V CA -0.635 61.498 62.300 -0.278 0.000 0.881 47 V CB 1.321 33.122 31.823 -0.036 0.000 0.983 47 V HN 0.768 nan 8.190 nan 0.000 0.445 48 H N 1.088 120.188 119.070 0.051 0.000 2.652 48 H HA 0.291 4.860 4.556 0.021 0.000 0.274 48 H C 0.605 175.944 175.328 0.018 0.000 1.021 48 H CA -0.240 55.822 56.048 0.023 0.000 1.187 48 H CB 0.672 30.421 29.762 -0.022 0.000 1.505 48 H HN 0.587 nan 8.280 nan 0.000 0.530 49 E N 1.627 121.881 120.200 0.090 0.000 2.391 49 E HA 0.059 4.422 4.350 0.022 0.000 0.255 49 E C 0.723 177.356 176.600 0.055 0.000 1.187 49 E CA -0.146 56.292 56.400 0.063 0.000 0.941 49 E CB 0.828 30.555 29.700 0.045 0.000 1.010 49 E HN 0.241 nan 8.360 nan 0.000 0.458 50 S N 0.191 115.916 115.700 0.042 0.000 2.573 50 S HA -0.033 4.450 4.470 0.022 0.000 0.277 50 S C 1.153 175.773 174.600 0.033 0.000 1.346 50 S CA -0.605 57.616 58.200 0.035 0.000 1.034 50 S CB 0.559 63.774 63.200 0.025 0.000 0.879 50 S HN 0.497 nan 8.310 nan 0.000 0.528 51 L N 2.575 123.817 121.223 0.032 0.000 2.079 51 L HA 0.002 4.355 4.340 0.022 0.000 0.210 51 L C 2.578 179.459 176.870 0.019 0.000 1.081 51 L CA 2.377 57.234 54.840 0.028 0.000 0.752 51 L CB -1.569 40.505 42.059 0.026 0.000 0.896 51 L HN 0.960 nan 8.230 nan 0.000 0.433 52 A N -0.803 122.026 122.820 0.015 0.000 1.883 52 A HA -0.244 4.089 4.320 0.022 0.000 0.217 52 A C 2.017 179.605 177.584 0.007 0.000 1.186 52 A CA 1.994 54.035 52.037 0.008 0.000 0.624 52 A CB -0.886 18.119 19.000 0.007 0.000 0.822 52 A HN 0.520 nan 8.150 nan 0.000 0.444 53 D N -0.484 119.924 120.400 0.013 0.000 2.144 53 D HA -0.086 4.567 4.640 0.022 0.000 0.199 53 D C 2.041 178.350 176.300 0.015 0.000 0.984 53 D CA 1.356 55.364 54.000 0.014 0.000 0.834 53 D CB -0.301 40.512 40.800 0.020 0.000 0.955 53 D HN 0.232 nan 8.370 nan 0.000 0.465 54 V N 0.814 120.740 119.914 0.021 0.000 2.379 54 V HA -0.187 3.946 4.120 0.022 0.000 0.245 54 V C 2.269 178.367 176.094 0.007 0.000 1.044 54 V CA 1.342 63.657 62.300 0.026 0.000 1.036 54 V CB -0.330 31.519 31.823 0.043 0.000 0.664 54 V HN 0.151 nan 8.190 nan 0.000 0.453 55 K N 0.575 120.975 120.400 -0.000 0.000 2.103 55 K HA -0.170 4.163 4.320 0.022 0.000 0.207 55 K C 2.232 178.805 176.600 -0.044 0.000 1.048 55 K CA 1.535 57.810 56.287 -0.020 0.000 0.930 55 K CB -0.438 32.052 32.500 -0.016 0.000 0.716 55 K HN 0.479 nan 8.250 nan 0.000 0.444 56 A N 0.986 123.788 122.820 -0.031 0.000 2.070 56 A HA -0.099 4.234 4.320 0.022 0.000 0.220 56 A C 2.230 179.781 177.584 -0.054 0.000 1.159 56 A CA 1.106 53.119 52.037 -0.040 0.000 0.656 56 A CB -0.493 18.496 19.000 -0.018 0.000 0.800 56 A HN 0.079 nan 8.150 nan 0.000 0.453 57 V N -0.824 119.066 119.914 -0.040 0.000 2.469 57 V HA -0.332 3.801 4.120 0.022 0.000 0.251 57 V C 2.406 178.431 176.094 -0.115 0.000 1.064 57 V CA 1.910 64.194 62.300 -0.027 0.000 1.066 57 V CB -1.203 30.625 31.823 0.008 0.000 0.667 57 V HN 0.721 nan 8.190 nan 0.000 0.461 58 c N -0.114 118.346 118.600 -0.233 0.000 2.430 58 c HA -0.060 4.523 4.570 0.022 0.000 0.288 58 c C 2.489 176.148 174.090 -0.718 0.000 1.448 58 c CA 1.113 57.088 56.329 -0.590 0.000 1.784 58 c CB -1.300 40.979 42.510 -0.384 0.000 1.776 58 c HN 0.568 nan 8.230 nan 0.000 0.547 59 S N -0.515 114.994 115.700 -0.319 0.000 2.568 59 S HA 0.111 4.594 4.470 0.022 0.000 0.232 59 S C 0.761 175.330 174.600 -0.051 0.000 0.975 59 S CA -0.067 58.025 58.200 -0.181 0.000 0.949 59 S CB 0.183 63.321 63.200 -0.102 0.000 0.829 59 S HN 0.699 nan 8.310 nan 0.000 0.479 60 Q N 1.222 121.021 119.800 -0.002 0.000 2.997 60 Q HA 0.351 4.704 4.340 0.022 0.000 0.195 60 Q C 0.055 176.170 176.000 0.192 0.000 1.138 60 Q CA -0.709 55.145 55.803 0.085 0.000 0.552 60 Q CB 0.332 29.108 28.738 0.063 0.000 4.881 60 Q HN 0.036 nan 8.270 nan 0.000 0.330 61 K N 2.020 122.505 120.400 0.142 0.000 2.349 61 K HA 0.033 4.366 4.320 0.022 0.000 0.289 61 K C -0.650 175.985 176.600 0.058 0.000 1.064 61 K CA -0.072 56.267 56.287 0.088 0.000 0.947 61 K CB 0.435 32.947 32.500 0.021 0.000 1.007 61 K HN 0.154 nan 8.250 nan 0.000 0.478 62 K N 3.681 124.065 120.400 -0.028 0.000 2.447 62 K HA 0.050 4.383 4.320 0.022 0.000 0.281 62 K C -0.173 176.300 176.600 -0.212 0.000 1.031 62 K CA 0.038 56.147 56.287 -0.297 0.000 1.019 62 K CB 0.565 32.912 32.500 -0.256 0.000 0.918 62 K HN 0.516 nan 8.250 nan 0.000 0.476 63 V N -0.459 119.304 119.914 -0.253 0.000 3.160 63 V HA 0.496 4.630 4.120 0.022 0.000 0.310 63 V C 0.068 176.067 176.094 -0.158 0.000 1.181 63 V CA -1.141 61.064 62.300 -0.159 0.000 1.047 63 V CB 1.399 33.152 31.823 -0.116 0.000 1.068 63 V HN 0.781 nan 8.190 nan 0.000 0.441 64 T N -0.354 114.135 114.554 -0.109 0.000 2.928 64 T HA 0.297 4.660 4.350 0.022 0.000 0.305 64 T C 0.249 174.900 174.700 -0.082 0.000 1.035 64 T CA -0.152 61.894 62.100 -0.089 0.000 1.145 64 T CB -0.241 68.589 68.868 -0.063 0.000 0.963 64 T HN 0.981 nan 8.240 nan 0.000 0.545 65 c N 4.207 122.762 118.600 -0.074 0.000 2.539 65 c HA 0.311 4.894 4.570 0.022 0.000 0.392 65 c C 2.175 176.246 174.090 -0.033 0.000 1.269 65 c CA -0.858 55.441 56.329 -0.051 0.000 2.250 65 c CB 0.361 42.842 42.510 -0.048 0.000 2.584 65 c HN 1.002 nan 8.230 nan 0.000 0.589 66 K N 1.921 122.313 120.400 -0.012 0.000 2.152 66 K HA -0.161 4.172 4.320 0.022 0.000 0.206 66 K C 1.361 177.956 176.600 -0.008 0.000 1.048 66 K CA 1.671 57.957 56.287 -0.001 0.000 0.933 66 K CB -0.118 32.396 32.500 0.024 0.000 0.721 66 K HN 0.785 nan 8.250 nan 0.000 0.447 67 N N -0.375 118.314 118.700 -0.018 0.000 2.322 67 N HA -0.005 4.748 4.740 0.022 0.000 0.194 67 N C 0.896 176.384 175.510 -0.037 0.000 1.126 67 N CA 0.887 53.917 53.050 -0.032 0.000 0.845 67 N CB 0.530 38.981 38.487 -0.059 0.000 0.976 67 N HN 0.221 nan 8.380 nan 0.000 0.475 68 G N -0.452 108.326 108.800 -0.037 0.000 2.184 68 G HA2 -0.325 3.648 3.960 0.022 0.000 0.264 68 G HA3 -0.325 3.648 3.960 0.022 0.000 0.264 68 G C -0.101 174.772 174.900 -0.044 0.000 0.975 68 G CA 0.385 45.462 45.100 -0.038 0.000 0.642 68 G HN 0.522 nan 8.290 nan 0.000 0.536 69 Q N -0.234 119.536 119.800 -0.050 0.000 2.471 69 Q HA 0.482 4.836 4.340 0.022 0.000 0.223 69 Q C 1.243 177.207 176.000 -0.061 0.000 1.045 69 Q CA 0.742 56.515 55.803 -0.050 0.000 0.956 69 Q CB 0.429 29.136 28.738 -0.051 0.000 1.249 69 Q HN 0.480 nan 8.270 nan 0.000 0.549 70 T N -1.936 112.582 114.554 -0.060 0.000 3.293 70 T HA 0.135 4.498 4.350 0.022 0.000 0.276 70 T C 0.102 174.740 174.700 -0.104 0.000 1.003 70 T CA -0.558 61.491 62.100 -0.084 0.000 0.916 70 T CB -0.310 68.520 68.868 -0.064 0.000 1.134 70 T HN 0.599 nan 8.240 nan 0.000 0.530 71 N N -0.151 118.499 118.700 -0.084 0.000 2.291 71 N HA 0.174 4.927 4.740 0.022 0.000 0.244 71 N C -0.533 174.953 175.510 -0.040 0.000 1.216 71 N CA -0.444 52.593 53.050 -0.022 0.000 0.879 71 N CB -0.566 37.960 38.487 0.065 0.000 1.167 71 N HN 0.299 nan 8.380 nan 0.000 0.515 72 c N 0.809 119.272 118.600 -0.228 0.000 2.370 72 c HA 0.604 5.187 4.570 0.022 0.000 0.354 72 c C -0.714 173.103 174.090 -0.454 0.000 1.218 72 c CA -0.341 55.882 56.329 -0.175 0.000 2.154 72 c CB -0.623 41.817 42.510 -0.117 0.000 2.391 72 c HN 0.376 nan 8.230 nan 0.000 0.540 73 Y N 0.678 120.947 120.300 -0.051 0.000 2.457 73 Y HA 0.484 5.047 4.550 0.021 0.000 0.343 73 Y C -0.040 175.823 175.900 -0.062 0.000 0.994 73 Y CA -0.498 57.574 58.100 -0.047 0.000 1.031 73 Y CB 1.222 39.662 38.460 -0.034 0.000 1.246 73 Y HN 0.625 nan 8.280 nan 0.000 0.449 74 Q N 1.933 121.781 119.800 0.079 0.000 2.282 74 Q HA 0.512 4.865 4.340 0.022 0.000 0.260 74 Q C -0.606 175.435 176.000 0.067 0.000 0.964 74 Q CA -0.900 54.921 55.803 0.030 0.000 0.880 74 Q CB 1.329 30.052 28.738 -0.026 0.000 1.286 74 Q HN 0.801 nan 8.270 nan 0.000 0.445 75 S N 2.669 118.417 115.700 0.080 0.000 2.549 75 S HA 0.028 4.511 4.470 0.022 0.000 0.283 75 S C 0.822 175.511 174.600 0.147 0.000 1.320 75 S CA -0.057 58.205 58.200 0.102 0.000 1.058 75 S CB 0.976 64.234 63.200 0.097 0.000 0.882 75 S HN 0.850 nan 8.310 nan 0.000 0.498 76 K N 1.963 122.428 120.400 0.108 0.000 2.147 76 K HA -0.003 4.330 4.320 0.022 0.000 0.205 76 K C 0.379 177.081 176.600 0.171 0.000 1.049 76 K CA 0.876 57.227 56.287 0.106 0.000 0.936 76 K CB -0.209 32.329 32.500 0.064 0.000 0.722 76 K HN 0.436 nan 8.250 nan 0.000 0.446 77 S N 0.886 116.674 115.700 0.147 0.000 2.607 77 S HA 0.240 4.723 4.470 0.022 0.000 0.303 77 S C -0.564 174.021 174.600 -0.024 0.000 1.086 77 S CA -0.789 57.463 58.200 0.088 0.000 0.995 77 S CB 1.866 65.086 63.200 0.034 0.000 1.084 77 S HN 0.444 nan 8.310 nan 0.000 0.507 78 T N 0.244 114.645 114.554 -0.254 0.000 2.856 78 T HA 0.515 4.878 4.350 0.022 0.000 0.306 78 T C -0.127 174.503 174.700 -0.117 0.000 1.062 78 T CA -0.257 61.633 62.100 -0.350 0.000 1.083 78 T CB -0.045 68.601 68.868 -0.369 0.000 0.984 78 T HN 0.476 nan 8.240 nan 0.000 0.542 79 M N 1.027 120.585 119.600 -0.071 0.000 2.591 79 M HA 0.398 4.892 4.480 0.022 0.000 0.306 79 M C -0.006 176.299 176.300 0.007 0.000 1.190 79 M CA -0.896 54.399 55.300 -0.008 0.000 0.889 79 M CB 2.704 35.319 32.600 0.025 0.000 1.728 79 M HN 0.563 nan 8.290 nan 0.000 0.458 80 R N 2.840 123.360 120.500 0.034 0.000 2.296 80 R HA 0.481 4.834 4.340 0.022 0.000 0.323 80 R C -0.547 175.810 176.300 0.095 0.000 1.067 80 R CA 0.124 56.268 56.100 0.074 0.000 0.946 80 R CB -0.184 30.173 30.300 0.095 0.000 0.991 80 R HN 0.608 nan 8.270 nan 0.000 0.448 81 I N -1.865 118.752 120.570 0.078 0.000 3.074 81 I HA 0.567 4.750 4.170 0.022 0.000 0.310 81 I C -0.821 175.335 176.117 0.065 0.000 1.153 81 I CA -0.879 60.402 61.300 -0.031 0.000 0.993 81 I CB 2.886 40.864 38.000 -0.036 0.000 1.237 81 I HN 0.197 nan 8.210 nan 0.000 0.443 82 T N 1.988 116.564 114.554 0.037 0.000 2.812 82 T HA 0.260 4.623 4.350 0.022 0.000 0.282 82 T C -0.936 173.817 174.700 0.089 0.000 0.990 82 T CA -0.264 61.923 62.100 0.145 0.000 0.960 82 T CB 1.022 70.056 68.868 0.275 0.000 0.948 82 T HN 0.637 nan 8.240 nan 0.000 0.438 83 D N 2.369 122.809 120.400 0.066 0.000 2.249 83 D HA 0.270 4.923 4.640 0.022 0.000 0.246 83 D C -0.727 175.625 176.300 0.088 0.000 1.114 83 D CA -0.366 53.652 54.000 0.031 0.000 0.854 83 D CB 0.845 41.666 40.800 0.034 0.000 1.132 83 D HN 0.471 nan 8.370 nan 0.000 0.461 84 c N 5.391 124.027 118.600 0.059 0.000 2.301 84 c HA 0.521 5.104 4.570 0.022 0.000 0.323 84 c C 0.018 174.212 174.090 0.174 0.000 1.265 84 c CA -0.945 55.451 56.329 0.111 0.000 1.503 84 c CB 0.283 42.787 42.510 -0.011 0.000 2.195 84 c HN 0.459 nan 8.230 nan 0.000 0.477 85 R N 1.937 122.599 120.500 0.270 0.000 2.534 85 R HA 0.382 4.736 4.340 0.022 0.000 0.301 85 R C -0.304 176.144 176.300 0.247 0.000 0.961 85 R CA -0.466 55.777 56.100 0.238 0.000 0.871 85 R CB 1.711 32.084 30.300 0.123 0.000 1.170 85 R HN 0.782 nan 8.270 nan 0.000 0.446 86 E N 1.964 122.228 120.200 0.107 0.000 2.415 86 E HA -0.020 4.343 4.350 0.022 0.000 0.263 86 E C 0.013 176.547 176.600 -0.109 0.000 0.995 86 E CA 0.230 56.495 56.400 -0.226 0.000 0.915 86 E CB 0.788 30.362 29.700 -0.210 0.000 0.951 86 E HN 0.533 nan 8.360 nan 0.000 0.449 87 T N 0.758 115.226 114.554 -0.144 0.000 2.828 87 T HA 0.214 4.577 4.350 0.022 0.000 0.290 87 T C 1.323 175.988 174.700 -0.058 0.000 1.019 87 T CA -0.356 61.706 62.100 -0.064 0.000 1.031 87 T CB 1.471 70.310 68.868 -0.049 0.000 1.001 87 T HN 0.493 nan 8.240 nan 0.000 0.531 88 G N 0.135 108.917 108.800 -0.030 0.000 2.448 88 G HA2 -0.112 3.862 3.960 0.022 0.000 0.219 88 G HA3 -0.112 3.862 3.960 0.022 0.000 0.219 88 G C 1.577 176.461 174.900 -0.026 0.000 1.127 88 G CA 0.542 45.628 45.100 -0.022 0.000 0.766 88 G HN 0.687 nan 8.290 nan 0.000 0.552 89 S N -0.331 115.350 115.700 -0.031 0.000 2.501 89 S HA 0.169 4.652 4.470 0.022 0.000 0.220 89 S C 1.390 175.965 174.600 -0.042 0.000 0.997 89 S CA -0.058 58.125 58.200 -0.029 0.000 0.919 89 S CB 0.076 63.262 63.200 -0.022 0.000 0.778 89 S HN 0.334 nan 8.310 nan 0.000 0.523 90 S N 2.289 117.948 115.700 -0.069 0.000 2.546 90 S HA 0.134 4.617 4.470 0.022 0.000 0.290 90 S C -0.316 174.252 174.600 -0.053 0.000 1.290 90 S CA 0.168 58.311 58.200 -0.094 0.000 1.069 90 S CB 0.095 63.181 63.200 -0.190 0.000 0.846 90 S HN 0.355 nan 8.310 nan 0.000 0.495 91 K N 4.348 124.730 120.400 -0.030 0.000 2.615 91 K HA 0.151 4.484 4.320 0.022 0.000 0.249 91 K C -1.396 175.228 176.600 0.040 0.000 0.977 91 K CA -0.738 55.557 56.287 0.014 0.000 0.833 91 K CB 0.884 33.389 32.500 0.008 0.000 1.208 91 K HN 0.726 nan 8.250 nan 0.000 0.443 92 Y N 5.776 126.059 120.300 -0.029 0.000 2.811 92 Y HA -0.006 4.556 4.550 0.021 0.000 0.334 92 Y C -1.443 174.453 175.900 -0.007 0.000 1.247 92 Y CA -0.347 57.746 58.100 -0.013 0.000 1.526 92 Y CB 0.821 39.279 38.460 -0.004 0.000 1.284 92 Y HN 0.521 nan 8.280 nan 0.000 0.586 93 P HA 0.098 nan 4.420 nan 0.000 0.257 93 P C -1.173 175.894 177.300 -0.388 0.000 1.325 93 P CA 0.308 62.773 63.100 -1.058 0.000 0.850 93 P CB -0.045 31.077 31.700 -0.963 0.000 1.324 94 N N 0.139 118.721 118.700 -0.197 0.000 3.083 94 N HA 0.152 4.905 4.740 0.022 0.000 0.260 94 N C -0.628 174.844 175.510 -0.063 0.000 1.163 94 N CA -0.305 52.685 53.050 -0.101 0.000 1.060 94 N CB -0.147 38.295 38.487 -0.075 0.000 1.345 94 N HN 0.062 nan 8.380 nan 0.000 0.515 95 c N 1.912 120.493 118.600 -0.032 0.000 2.566 95 c HA 0.623 5.206 4.570 0.022 0.000 0.393 95 c C 0.934 174.958 174.090 -0.109 0.000 1.309 95 c CA -0.822 55.474 56.329 -0.056 0.000 1.801 95 c CB -1.488 41.088 42.510 0.110 0.000 2.493 95 c HN 0.605 nan 8.230 nan 0.000 0.575 96 A N 3.906 126.556 122.820 -0.283 0.000 2.355 96 A HA 0.833 5.167 4.320 0.022 0.000 0.317 96 A C -1.322 176.019 177.584 -0.405 0.000 1.094 96 A CA -0.355 51.565 52.037 -0.194 0.000 0.764 96 A CB 0.677 19.618 19.000 -0.097 0.000 1.230 96 A HN 0.798 nan 8.150 nan 0.000 0.448 97 Y N 0.662 120.983 120.300 0.034 0.000 2.462 97 Y HA 0.543 5.105 4.550 0.020 0.000 0.346 97 Y C 0.228 176.158 175.900 0.049 0.000 0.976 97 Y CA -0.861 57.267 58.100 0.046 0.000 1.044 97 Y CB 2.142 40.639 38.460 0.061 0.000 1.230 97 Y HN 0.675 nan 8.280 nan 0.000 0.455 98 K N 1.354 121.873 120.400 0.198 0.000 2.258 98 K HA 0.340 4.673 4.320 0.022 0.000 0.284 98 K C -0.831 175.873 176.600 0.172 0.000 1.051 98 K CA -0.031 56.343 56.287 0.146 0.000 0.923 98 K CB 0.573 33.131 32.500 0.097 0.000 1.046 98 K HN 0.622 nan 8.250 nan 0.000 0.474 99 T N 4.254 118.898 114.554 0.151 0.000 2.767 99 T HA 0.311 4.674 4.350 0.022 0.000 0.288 99 T C -0.764 173.997 174.700 0.101 0.000 0.963 99 T CA -0.410 61.783 62.100 0.155 0.000 1.019 99 T CB 0.868 69.839 68.868 0.172 0.000 0.923 99 T HN 0.611 nan 8.240 nan 0.000 0.468 100 T N 4.476 119.085 114.554 0.092 0.000 2.809 100 T HA 0.307 4.670 4.350 0.022 0.000 0.284 100 T C -0.163 174.564 174.700 0.046 0.000 0.992 100 T CA -0.792 61.343 62.100 0.058 0.000 0.957 100 T CB 1.295 70.196 68.868 0.055 0.000 0.942 100 T HN 0.486 nan 8.240 nan 0.000 0.439 101 Q N 2.042 121.853 119.800 0.019 0.000 2.293 101 Q HA 0.535 4.888 4.340 0.022 0.000 0.263 101 Q C -0.158 175.853 176.000 0.018 0.000 1.002 101 Q CA -0.508 55.299 55.803 0.006 0.000 0.910 101 Q CB 1.328 30.049 28.738 -0.028 0.000 1.185 101 Q HN 0.559 nan 8.270 nan 0.000 0.401 102 V N 0.950 120.882 119.914 0.031 0.000 3.007 102 V HA 0.488 4.621 4.120 0.022 0.000 0.311 102 V C -1.453 174.654 176.094 0.021 0.000 1.120 102 V CA -0.713 61.602 62.300 0.026 0.000 0.980 102 V CB 2.487 34.330 31.823 0.034 0.000 1.033 102 V HN 0.807 nan 8.190 nan 0.000 0.429 103 E N 3.880 124.082 120.200 0.003 0.000 2.207 103 E HA 0.567 4.930 4.350 0.022 0.000 0.250 103 E C -1.094 175.475 176.600 -0.051 0.000 0.890 103 E CA -0.543 55.844 56.400 -0.021 0.000 0.749 103 E CB 1.843 31.525 29.700 -0.031 0.000 1.193 103 E HN 0.658 nan 8.360 nan 0.000 0.423 104 K N 1.163 121.532 120.400 -0.052 0.000 2.480 104 K HA 0.389 4.722 4.320 0.022 0.000 0.258 104 K C -0.741 175.792 176.600 -0.112 0.000 0.990 104 K CA -0.961 55.287 56.287 -0.065 0.000 0.857 104 K CB 1.754 34.285 32.500 0.052 0.000 1.384 104 K HN 0.449 nan 8.250 nan 0.000 0.446 105 H N 1.657 120.749 119.070 0.038 0.000 2.652 105 H HA 0.182 4.744 4.556 0.010 0.000 0.349 105 H C 0.169 175.510 175.328 0.022 0.000 1.099 105 H CA -0.004 56.059 56.048 0.025 0.000 1.417 105 H CB 0.584 30.351 29.762 0.009 0.000 1.457 105 H HN 0.472 nan 8.280 nan 0.000 0.568 106 I N 0.261 120.897 120.570 0.109 0.000 2.498 106 I HA 0.481 4.665 4.170 0.022 0.000 0.301 106 I C -0.487 175.551 176.117 -0.132 0.000 0.984 106 I CA -0.824 60.461 61.300 -0.026 0.000 1.204 106 I CB 1.272 39.285 38.000 0.021 0.000 1.362 106 I HN 0.336 nan 8.210 nan 0.000 0.471 107 I N 6.423 126.795 120.570 -0.330 0.000 2.389 107 I HA 0.483 4.666 4.170 0.022 0.000 0.288 107 I C -0.380 175.487 176.117 -0.417 0.000 0.999 107 I CA -0.935 60.211 61.300 -0.258 0.000 1.129 107 I CB 1.896 39.789 38.000 -0.178 0.000 1.288 107 I HN 0.563 nan 8.210 nan 0.000 0.444 108 V N 2.737 122.527 119.914 -0.206 0.000 2.823 108 V HA 0.902 5.035 4.120 0.022 0.000 0.312 108 V C -0.034 176.078 176.094 0.030 0.000 1.072 108 V CA -0.776 61.435 62.300 -0.148 0.000 0.937 108 V CB 1.673 33.442 31.823 -0.091 0.000 1.013 108 V HN 0.751 nan 8.190 nan 0.000 0.430 109 A N 2.234 125.103 122.820 0.081 0.000 2.331 109 A HA 0.718 5.052 4.320 0.022 0.000 0.283 109 A C 0.005 177.669 177.584 0.134 0.000 1.142 109 A CA -0.263 51.850 52.037 0.127 0.000 0.812 109 A CB 0.263 19.337 19.000 0.123 0.000 1.074 109 A HN 1.166 nan 8.150 nan 0.000 0.497 110 c N 1.344 120.047 118.600 0.171 0.000 2.456 110 c HA 0.958 5.542 4.570 0.022 0.000 0.325 110 c C 0.818 174.957 174.090 0.081 0.000 1.217 110 c CA 0.079 56.466 56.329 0.097 0.000 1.687 110 c CB 1.016 43.535 42.510 0.015 0.000 2.270 110 c HN 1.215 nan 8.230 nan 0.000 0.499 111 G N 0.345 109.171 108.800 0.042 0.000 2.649 111 G HA2 0.805 4.778 3.960 0.022 0.000 0.290 111 G HA3 0.805 4.778 3.960 0.022 0.000 0.290 111 G C -0.486 174.424 174.900 0.017 0.000 1.426 111 G CA 0.425 45.545 45.100 0.033 0.000 0.794 111 G HN 1.808 nan 8.290 nan 0.000 0.483 112 G N -0.545 108.264 108.800 0.014 0.000 2.757 112 G HA2 0.236 4.209 3.960 0.022 0.000 0.638 112 G HA3 0.236 4.209 3.960 0.022 0.000 0.638 112 G C -0.993 173.908 174.900 0.001 0.000 1.344 112 G CA -0.345 44.760 45.100 0.007 0.000 0.855 112 G HN 0.868 nan 8.290 nan 0.000 0.537 113 K N 1.524 121.924 120.400 -0.001 0.000 2.640 113 K HA 0.387 4.721 4.320 0.022 0.000 0.245 113 K C -1.876 174.721 176.600 -0.005 0.000 0.962 113 K CA -1.137 55.148 56.287 -0.004 0.000 0.896 113 K CB 1.921 34.420 32.500 -0.002 0.000 1.147 113 K HN 0.732 nan 8.250 nan 0.000 0.445 114 P HA 0.118 nan 4.420 nan 0.000 0.272 114 P C -0.193 177.094 177.300 -0.022 0.000 1.223 114 P CA -0.363 62.727 63.100 -0.018 0.000 0.784 114 P CB 0.821 32.509 31.700 -0.020 0.000 0.923 115 S N 0.757 116.436 115.700 -0.036 0.000 2.465 115 S HA 0.352 4.836 4.470 0.022 0.000 0.280 115 S C 0.112 174.676 174.600 -0.060 0.000 1.232 115 S CA -0.631 57.541 58.200 -0.046 0.000 1.066 115 S CB -0.927 62.229 63.200 -0.073 0.000 0.929 115 S HN 0.395 nan 8.310 nan 0.000 0.494 116 V N 3.223 123.118 119.914 -0.033 0.000 3.074 116 V HA 0.775 4.908 4.120 0.022 0.000 0.314 116 V C -2.977 173.114 176.094 -0.004 0.000 1.117 116 V CA -3.063 59.222 62.300 -0.025 0.000 1.014 116 V CB 1.205 33.023 31.823 -0.008 0.000 1.057 116 V HN 0.543 nan 8.190 nan 0.000 0.438 117 P HA 0.234 nan 4.420 nan 0.000 0.267 117 P C 0.498 177.829 177.300 0.051 0.000 1.205 117 P CA 0.346 63.465 63.100 0.032 0.000 0.765 117 P CB 0.927 32.648 31.700 0.035 0.000 0.828 118 V N -0.114 119.846 119.914 0.077 0.000 3.548 118 V HA 0.384 4.517 4.120 0.022 0.000 0.279 118 V C 0.029 176.219 176.094 0.160 0.000 1.446 118 V CA 0.357 62.712 62.300 0.093 0.000 1.023 118 V CB -0.685 31.183 31.823 0.076 0.000 0.820 118 V HN 0.528 nan 8.190 nan 0.000 0.438 119 H N -0.318 118.777 119.070 0.041 0.000 3.086 119 H HA 0.548 5.117 4.556 0.022 0.000 0.353 119 H C -1.909 173.459 175.328 0.066 0.000 1.134 119 H CA -0.755 55.325 56.048 0.053 0.000 1.248 119 H CB 1.892 31.672 29.762 0.029 0.000 1.878 119 H HN 0.156 nan 8.280 nan 0.000 0.527 120 F N 4.391 124.029 119.950 -0.521 0.000 2.404 120 F HA 0.195 4.733 4.527 0.017 0.000 0.358 120 F C 0.614 176.168 175.800 -0.410 0.000 1.120 120 F CA -0.035 57.751 58.000 -0.356 0.000 1.144 120 F CB 0.840 39.664 39.000 -0.293 0.000 1.133 120 F HN 0.774 nan 8.300 nan 0.000 0.495 121 D N 3.556 123.709 120.400 -0.410 0.000 2.290 121 D HA 0.361 5.014 4.640 0.022 0.000 0.224 121 D C -0.376 175.882 176.300 -0.069 0.000 0.967 121 D CA 1.103 55.043 54.000 -0.099 0.000 0.893 121 D CB 0.439 41.211 40.800 -0.046 0.000 1.037 121 D HN 0.566 nan 8.370 nan 0.000 0.477 122 A N -1.024 121.639 122.820 -0.262 0.000 2.597 122 A HA 0.573 4.906 4.320 0.022 0.000 0.292 122 A C -1.373 176.202 177.584 -0.016 0.000 1.057 122 A CA -0.390 51.636 52.037 -0.017 0.000 0.674 122 A CB 1.035 20.029 19.000 -0.009 0.000 1.278 122 A HN 0.146 nan 8.150 nan 0.000 0.416 123 S N -0.009 115.800 115.700 0.182 0.000 2.473 123 S HA 0.830 5.314 4.470 0.022 0.000 0.307 123 S C -0.578 174.093 174.600 0.118 0.000 1.094 123 S CA -0.458 57.848 58.200 0.177 0.000 1.070 123 S CB 1.300 64.654 63.200 0.256 0.000 1.019 123 S HN 2.127 nan 8.310 nan 0.000 0.480 124 V N 0.000 119.988 119.914 0.123 0.000 2.409 124 V HA 0.000 4.133 4.120 0.022 0.000 0.244 124 V CA 0.000 62.369 62.300 0.115 0.000 1.235 124 V CB 0.000 31.857 31.823 0.056 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556