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 1le6_1_A DATA FIRST_RESID 1 DATA SEQUENCE GILELAGTVG cVGPRTPIAY MKYGcFcGLG GHGQPRDAID WccHGHDccY DATA SEQUENCE TRAEEAGcSP KTERYSWQcV NQSVLcGPAE NKcQELLcKc DQEIANcLAQ DATA SEQUENCE TEYNLKYLFY PQFLcEPDSP KcD 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.916 174.900 0.027 0.000 0.946 1 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 2 I N -0.154 120.447 120.570 0.051 0.000 2.335 2 I HA -0.045 4.126 4.170 0.001 0.000 0.251 2 I C 2.330 178.470 176.117 0.038 0.000 1.129 2 I CA 1.451 62.795 61.300 0.074 0.000 1.402 2 I CB -0.184 37.860 38.000 0.073 0.000 1.069 2 I HN 0.455 nan 8.210 nan 0.000 0.424 3 L N 0.431 121.661 121.223 0.012 0.000 2.017 3 L HA -0.189 4.152 4.340 0.001 0.000 0.208 3 L C 2.299 179.171 176.870 0.003 0.000 1.073 3 L CA 1.887 56.738 54.840 0.019 0.000 0.745 3 L CB -0.808 41.262 42.059 0.018 0.000 0.894 3 L HN 0.217 nan 8.230 nan 0.000 0.432 4 E N -0.718 119.418 120.200 -0.108 0.000 2.072 4 E HA -0.211 4.140 4.350 0.001 0.000 0.191 4 E C 1.963 178.405 176.600 -0.263 0.000 0.985 4 E CA 1.329 57.554 56.400 -0.292 0.000 0.801 4 E CB -0.509 28.677 29.700 -0.857 0.000 0.750 4 E HN 0.383 nan 8.360 nan 0.000 0.452 5 L N 0.688 121.863 121.223 -0.080 0.000 2.012 5 L HA -0.129 4.212 4.340 0.001 0.000 0.210 5 L C 2.061 178.885 176.870 -0.076 0.000 1.073 5 L CA 2.241 57.064 54.840 -0.028 0.000 0.748 5 L CB -0.975 41.148 42.059 0.107 0.000 0.891 5 L HN 0.114 nan 8.230 nan 0.000 0.431 6 A N -0.563 122.244 122.820 -0.020 0.000 1.877 6 A HA -0.051 4.270 4.320 0.001 0.000 0.216 6 A C 2.351 179.943 177.584 0.013 0.000 1.186 6 A CA 1.600 53.643 52.037 0.009 0.000 0.620 6 A CB -1.622 17.404 19.000 0.043 0.000 0.822 6 A HN 0.542 nan 8.150 nan 0.000 0.443 7 G N -0.383 108.439 108.800 0.036 0.000 2.421 7 G HA2 -0.235 3.726 3.960 0.001 0.000 0.216 7 G HA3 -0.235 3.726 3.960 0.001 0.000 0.216 7 G C 1.790 176.702 174.900 0.020 0.000 1.171 7 G CA 2.291 47.494 45.100 0.172 0.000 0.775 7 G HN 0.677 nan 8.290 nan 0.000 0.543 8 T N -0.389 113.899 114.554 -0.443 0.000 2.708 8 T HA -0.125 4.226 4.350 0.001 0.000 0.266 8 T C 2.296 176.894 174.700 -0.169 0.000 1.037 8 T CA 1.537 63.318 62.100 -0.531 0.000 1.146 8 T CB -0.659 67.842 68.868 -0.612 0.000 0.865 8 T HN 0.016 nan 8.240 nan 0.000 0.435 9 V N 2.088 121.919 119.914 -0.138 0.000 2.343 9 V HA -0.014 4.107 4.120 0.001 0.000 0.247 9 V C 3.108 179.204 176.094 0.004 0.000 1.051 9 V CA 1.883 64.131 62.300 -0.087 0.000 1.036 9 V CB -1.499 30.263 31.823 -0.103 0.000 0.654 9 V HN 0.707 nan 8.190 nan 0.000 0.451 10 G N -1.436 107.388 108.800 0.039 0.000 2.408 10 G HA2 -0.320 3.641 3.960 0.001 0.000 0.217 10 G HA3 -0.320 3.641 3.960 0.001 0.000 0.217 10 G C 1.890 176.842 174.900 0.087 0.000 1.150 10 G CA 1.063 46.206 45.100 0.071 0.000 0.776 10 G HN 0.561 nan 8.290 nan 0.000 0.542 11 c N 0.067 118.743 118.600 0.127 0.000 2.413 11 c HA -0.008 4.562 4.570 0.001 0.000 0.276 11 c C 2.956 177.108 174.090 0.103 0.000 1.236 11 c CA 1.543 57.971 56.329 0.165 0.000 1.735 11 c CB -0.858 41.840 42.510 0.313 0.000 2.031 11 c HN 0.224 nan 8.230 nan 0.000 0.474 12 V N 0.858 120.811 119.914 0.066 0.000 2.575 12 V HA 0.258 4.378 4.120 0.001 0.000 0.242 12 V C 1.832 177.944 176.094 0.030 0.000 1.045 12 V CA 1.169 63.494 62.300 0.041 0.000 1.065 12 V CB -1.373 30.459 31.823 0.016 0.000 0.717 12 V HN 0.658 nan 8.190 nan 0.000 0.467 13 G N 1.054 109.871 108.800 0.029 0.000 2.616 13 G HA2 0.354 4.315 3.960 0.001 0.000 0.268 13 G HA3 0.354 4.315 3.960 0.001 0.000 0.268 13 G C -1.250 173.674 174.900 0.040 0.000 1.213 13 G CA -0.337 44.787 45.100 0.040 0.000 0.926 13 G HN 0.330 nan 8.290 nan 0.000 0.523 14 P HA 0.142 nan 4.420 nan 0.000 0.261 14 P C 0.064 177.353 177.300 -0.017 0.000 1.268 14 P CA 0.170 63.277 63.100 0.012 0.000 0.833 14 P CB 0.343 32.051 31.700 0.013 0.000 1.231 15 R N -2.371 118.119 120.500 -0.015 0.000 2.799 15 R HA 0.551 4.892 4.340 0.001 0.000 0.270 15 R C -0.636 175.620 176.300 -0.073 0.000 1.010 15 R CA -0.720 55.321 56.100 -0.097 0.000 0.916 15 R CB -0.049 30.107 30.300 -0.239 0.000 1.228 15 R HN -0.332 nan 8.270 nan 0.000 0.469 16 T N 1.178 115.656 114.554 -0.127 0.000 2.934 16 T HA 0.091 4.441 4.350 0.001 0.000 0.306 16 T C -1.630 173.029 174.700 -0.068 0.000 1.042 16 T CA -1.076 60.975 62.100 -0.081 0.000 1.145 16 T CB 0.515 69.326 68.868 -0.096 0.000 0.982 16 T HN 0.429 nan 8.240 nan 0.000 0.544 17 P HA -0.044 nan 4.420 nan 0.000 0.219 17 P C 1.444 178.800 177.300 0.093 0.000 1.146 17 P CA 0.530 63.712 63.100 0.137 0.000 0.808 17 P CB 0.041 31.795 31.700 0.091 0.000 0.779 18 I N -0.544 120.027 120.570 0.000 0.000 2.700 18 I HA -0.140 4.030 4.170 0.001 0.000 0.261 18 I C 2.019 178.081 176.117 -0.093 0.000 1.219 18 I CA 0.952 62.247 61.300 -0.008 0.000 1.463 18 I CB -1.825 36.173 38.000 -0.002 0.000 1.092 18 I HN -0.074 nan 8.210 nan 0.000 0.452 19 A N -0.222 122.432 122.820 -0.277 0.000 2.178 19 A HA -0.158 4.163 4.320 0.001 0.000 0.218 19 A C 1.514 178.866 177.584 -0.386 0.000 1.157 19 A CA 1.092 52.852 52.037 -0.461 0.000 0.689 19 A CB -0.776 17.691 19.000 -0.889 0.000 0.787 19 A HN 0.518 nan 8.150 nan 0.000 0.465 20 Y N -2.266 118.038 120.300 0.006 0.000 2.636 20 Y HA 0.357 4.907 4.550 -0.000 0.000 0.260 20 Y C 1.786 177.705 175.900 0.032 0.000 1.177 20 Y CA -0.308 57.790 58.100 -0.003 0.000 1.209 20 Y CB -0.157 38.254 38.460 -0.082 0.000 1.166 20 Y HN 0.150 nan 8.280 nan 0.000 0.531 21 M N 0.098 119.781 119.600 0.138 0.000 2.175 21 M HA -0.115 4.365 4.480 0.001 0.000 0.264 21 M C 0.522 176.913 176.300 0.153 0.000 1.063 21 M CA 1.676 57.058 55.300 0.136 0.000 1.119 21 M CB 0.339 33.015 32.600 0.126 0.000 1.377 21 M HN -0.053 nan 8.290 nan 0.000 0.415 22 K N 0.081 120.565 120.400 0.141 0.000 2.803 22 K HA 0.210 4.531 4.320 0.001 0.000 0.229 22 K C -2.242 174.442 176.600 0.141 0.000 1.084 22 K CA -0.239 56.148 56.287 0.167 0.000 1.063 22 K CB 0.495 33.173 32.500 0.297 0.000 1.254 22 K HN 0.048 nan 8.250 nan 0.000 0.551 23 Y N 2.335 122.650 120.300 0.026 0.000 2.433 23 Y HA 0.549 5.100 4.550 0.002 0.000 0.337 23 Y C 0.558 176.457 175.900 -0.003 0.000 1.026 23 Y CA 0.384 58.484 58.100 0.001 0.000 1.037 23 Y CB 1.648 40.109 38.460 0.002 0.000 1.245 23 Y HN 0.753 nan 8.280 nan 0.000 0.443 24 G N 2.533 111.185 108.800 -0.247 0.000 2.578 24 G HA2 -0.319 3.642 3.960 0.001 0.000 0.275 24 G HA3 -0.319 3.642 3.960 0.001 0.000 0.275 24 G C 0.663 175.497 174.900 -0.110 0.000 1.271 24 G CA 0.045 44.959 45.100 -0.310 0.000 0.941 24 G HN 0.989 nan 8.290 nan 0.000 0.564 25 c N -0.734 117.755 118.600 -0.184 0.000 2.634 25 c HA 0.452 5.023 4.570 0.001 0.000 0.268 25 c C 2.107 175.836 174.090 -0.602 0.000 1.322 25 c CA 1.233 57.340 56.329 -0.371 0.000 1.737 25 c CB -1.196 41.010 42.510 -0.507 0.000 1.976 25 c HN 0.443 nan 8.230 nan 0.000 0.547 26 F N -1.211 118.679 119.950 -0.100 0.000 2.778 26 F HA 0.234 4.762 4.527 0.002 0.000 0.314 26 F C 1.225 177.024 175.800 -0.001 0.000 1.073 26 F CA -0.337 57.630 58.000 -0.055 0.000 1.218 26 F CB -0.475 38.484 39.000 -0.067 0.000 1.037 26 F HN -0.053 nan 8.300 nan 0.000 0.594 27 c N 2.457 121.175 118.600 0.197 0.000 2.520 27 c HA 0.649 5.219 4.570 0.001 0.000 0.369 27 c C 0.963 175.139 174.090 0.142 0.000 1.244 27 c CA -0.035 56.394 56.329 0.167 0.000 1.677 27 c CB -1.471 41.176 42.510 0.227 0.000 2.324 27 c HN 0.731 nan 8.230 nan 0.000 0.557 28 G N 2.998 111.869 108.800 0.118 0.000 2.353 28 G HA2 0.056 4.017 3.960 0.001 0.000 0.424 28 G HA3 0.056 4.017 3.960 0.001 0.000 0.424 28 G C -0.940 174.016 174.900 0.092 0.000 1.320 28 G CA -1.226 43.938 45.100 0.108 0.000 0.995 28 G HN 0.627 nan 8.290 nan 0.000 0.580 29 L N 1.718 122.993 121.223 0.087 0.000 2.640 29 L HA 0.317 4.657 4.340 0.001 0.000 0.280 29 L C 1.865 178.771 176.870 0.061 0.000 1.229 29 L CA 1.466 56.355 54.840 0.081 0.000 0.919 29 L CB -0.703 41.400 42.059 0.074 0.000 1.168 29 L HN 2.299 nan 8.230 nan 0.000 0.496 30 G N 2.850 111.693 108.800 0.072 0.000 2.564 30 G HA2 0.084 4.045 3.960 0.001 0.000 0.273 30 G HA3 0.084 4.045 3.960 0.001 0.000 0.273 30 G C 0.148 175.057 174.900 0.016 0.000 1.242 30 G CA -0.189 44.949 45.100 0.062 0.000 0.951 30 G HN 1.563 nan 8.290 nan 0.000 0.564 31 G N -1.209 107.558 108.800 -0.055 0.000 2.397 31 G HA2 0.680 4.641 3.960 0.001 0.000 0.453 31 G HA3 0.680 4.641 3.960 0.001 0.000 0.453 31 G C -0.919 173.687 174.900 -0.490 0.000 1.579 31 G CA 0.468 45.317 45.100 -0.418 0.000 0.906 31 G HN 2.907 nan 8.290 nan 0.000 0.675 32 H N -0.157 118.408 119.070 -0.843 0.000 2.981 32 H HA 0.852 5.409 4.556 0.002 0.000 0.327 32 H C 0.541 175.617 175.328 -0.421 0.000 1.342 32 H CA -0.318 55.464 56.048 -0.443 0.000 1.123 32 H CB 1.507 31.183 29.762 -0.144 0.000 1.851 32 H HN 2.593 nan 8.280 nan 0.000 0.531 33 G N 0.696 109.552 108.800 0.093 0.000 2.548 33 G HA2 -0.152 3.809 3.960 0.001 0.000 0.208 33 G HA3 -0.152 3.809 3.960 0.001 0.000 0.208 33 G C -0.859 174.133 174.900 0.154 0.000 1.308 33 G CA -0.107 45.043 45.100 0.083 0.000 0.924 33 G HN 0.852 nan 8.290 nan 0.000 0.540 34 Q N 1.202 121.030 119.800 0.045 0.000 2.314 34 Q HA 0.586 4.927 4.340 0.001 0.000 0.257 34 Q C -2.296 173.641 176.000 -0.105 0.000 0.975 34 Q CA -1.520 54.264 55.803 -0.033 0.000 0.933 34 Q CB 0.969 29.691 28.738 -0.027 0.000 1.195 34 Q HN 0.401 nan 8.270 nan 0.000 0.426 35 P HA -0.009 nan 4.420 nan 0.000 0.263 35 P C -0.082 176.978 177.300 -0.399 0.000 1.195 35 P CA -0.074 62.713 63.100 -0.521 0.000 0.762 35 P CB 0.719 31.446 31.700 -1.621 0.000 0.799 36 R N 2.386 122.621 120.500 -0.441 0.000 2.115 36 R HA -0.022 4.318 4.340 0.001 0.000 0.230 36 R C 0.716 176.734 176.300 -0.470 0.000 1.111 36 R CA 1.445 57.152 56.100 -0.655 0.000 0.976 36 R CB -0.676 28.747 30.300 -1.462 0.000 0.870 36 R HN 0.660 nan 8.270 nan 0.000 0.445 37 D N -3.772 116.471 120.400 -0.260 0.000 2.851 37 D HA 0.182 4.822 4.640 0.001 0.000 0.339 37 D C 0.425 176.809 176.300 0.141 0.000 1.347 37 D CA 0.004 54.001 54.000 -0.006 0.000 0.888 37 D CB -0.151 40.671 40.800 0.036 0.000 1.431 37 D HN -0.162 nan 8.370 nan 0.000 0.509 38 A N 0.040 122.948 122.820 0.147 0.000 1.892 38 A HA -0.107 4.214 4.320 0.001 0.000 0.218 38 A C 2.285 179.938 177.584 0.115 0.000 1.188 38 A CA 1.998 54.120 52.037 0.141 0.000 0.631 38 A CB -1.100 17.943 19.000 0.072 0.000 0.822 38 A HN 0.552 nan 8.150 nan 0.000 0.447 39 I N -0.586 120.026 120.570 0.069 0.000 2.179 39 I HA -0.242 3.929 4.170 0.001 0.000 0.242 39 I C 2.245 178.368 176.117 0.010 0.000 1.088 39 I CA 1.792 63.083 61.300 -0.015 0.000 1.357 39 I CB -0.404 37.499 38.000 -0.162 0.000 1.051 39 I HN 0.278 nan 8.210 nan 0.000 0.409 40 D N -0.116 120.328 120.400 0.072 0.000 2.178 40 D HA -0.213 4.428 4.640 0.001 0.000 0.201 40 D C 1.980 178.225 176.300 -0.091 0.000 0.980 40 D CA 1.269 55.287 54.000 0.029 0.000 0.842 40 D CB -0.112 40.644 40.800 -0.073 0.000 0.948 40 D HN 0.313 nan 8.370 nan 0.000 0.472 41 W N -0.095 121.143 121.300 -0.103 0.000 2.388 41 W HA -0.115 4.546 4.660 0.002 0.000 0.294 41 W C 2.714 179.169 176.519 -0.107 0.000 1.212 41 W CA 0.485 57.736 57.345 -0.157 0.000 1.271 41 W CB -0.275 29.095 29.460 -0.151 0.000 1.126 41 W HN 0.049 nan 8.180 nan 0.000 0.535 42 c N -1.277 117.399 118.600 0.126 0.000 2.429 42 c HA -0.221 4.350 4.570 0.001 0.000 0.277 42 c C 2.678 176.758 174.090 -0.016 0.000 1.262 42 c CA 0.866 57.206 56.329 0.018 0.000 1.733 42 c CB -1.454 40.999 42.510 -0.095 0.000 2.010 42 c HN 0.430 nan 8.230 nan 0.000 0.483 43 c N -0.568 118.011 118.600 -0.034 0.000 2.435 43 c HA -0.116 4.454 4.570 0.001 0.000 0.279 43 c C 2.735 176.833 174.090 0.014 0.000 1.321 43 c CA 1.066 57.392 56.329 -0.005 0.000 1.752 43 c CB -1.772 40.773 42.510 0.058 0.000 1.959 43 c HN 0.721 nan 8.230 nan 0.000 0.500 44 H N 1.155 120.088 119.070 -0.229 0.000 2.326 44 H HA -0.079 4.478 4.556 0.001 0.000 0.301 44 H C 2.390 177.619 175.328 -0.164 0.000 1.081 44 H CA 2.111 57.876 56.048 -0.472 0.000 1.334 44 H CB -0.621 28.495 29.762 -1.076 0.000 1.385 44 H HN 0.433 nan 8.280 nan 0.000 0.504 45 G N -0.095 108.743 108.800 0.064 0.000 2.432 45 G HA2 -0.276 3.685 3.960 0.001 0.000 0.219 45 G HA3 -0.276 3.685 3.960 0.001 0.000 0.219 45 G C 1.809 176.686 174.900 -0.038 0.000 1.135 45 G CA 0.812 45.944 45.100 0.053 0.000 0.767 45 G HN 0.551 nan 8.290 nan 0.000 0.550 46 H N 0.568 119.547 119.070 -0.152 0.000 2.395 46 H HA -0.055 4.502 4.556 0.002 0.000 0.299 46 H C 1.893 177.068 175.328 -0.256 0.000 1.070 46 H CA 1.401 57.305 56.048 -0.239 0.000 1.356 46 H CB 0.180 29.758 29.762 -0.307 0.000 1.401 46 H HN 0.200 nan 8.280 nan 0.000 0.524 47 D N -0.004 120.299 120.400 -0.161 0.000 2.117 47 D HA -0.131 4.510 4.640 0.001 0.000 0.197 47 D C 2.491 178.713 176.300 -0.129 0.000 0.987 47 D CA 0.921 54.847 54.000 -0.123 0.000 0.829 47 D CB -0.614 40.172 40.800 -0.023 0.000 0.961 47 D HN 0.334 nan 8.370 nan 0.000 0.460 48 c N -0.046 118.432 118.600 -0.204 0.000 2.432 48 c HA -0.146 4.425 4.570 0.001 0.000 0.277 48 c C 3.038 177.084 174.090 -0.074 0.000 1.249 48 c CA 0.232 56.473 56.329 -0.147 0.000 1.725 48 c CB -0.950 41.459 42.510 -0.169 0.000 2.028 48 c HN 0.487 nan 8.230 nan 0.000 0.477 49 c N -0.429 118.116 118.600 -0.092 0.000 2.429 49 c HA -0.130 4.440 4.570 0.001 0.000 0.277 49 c C 2.629 176.743 174.090 0.040 0.000 1.262 49 c CA 0.972 57.273 56.329 -0.047 0.000 1.733 49 c CB -1.514 40.945 42.510 -0.084 0.000 2.010 49 c HN 0.654 nan 8.230 nan 0.000 0.483 50 Y N 1.233 121.385 120.300 -0.247 0.000 2.224 50 Y HA -0.097 4.454 4.550 0.002 0.000 0.289 50 Y C 2.821 178.655 175.900 -0.109 0.000 1.146 50 Y CA 1.936 59.917 58.100 -0.199 0.000 1.182 50 Y CB -1.333 36.986 38.460 -0.236 0.000 0.983 50 Y HN 0.352 nan 8.280 nan 0.000 0.524 51 T N 0.177 114.770 114.554 0.065 0.000 2.708 51 T HA -0.153 4.197 4.350 0.001 0.000 0.266 51 T C 2.104 176.805 174.700 0.001 0.000 1.037 51 T CA 1.198 63.311 62.100 0.022 0.000 1.146 51 T CB -0.019 68.855 68.868 0.010 0.000 0.865 51 T HN 0.166 nan 8.240 nan 0.000 0.435 52 R N 1.352 121.850 120.500 -0.002 0.000 2.091 52 R HA 0.056 4.397 4.340 0.001 0.000 0.238 52 R C 2.723 179.011 176.300 -0.020 0.000 1.136 52 R CA 1.445 57.539 56.100 -0.010 0.000 0.959 52 R CB -1.210 29.084 30.300 -0.010 0.000 0.856 52 R HN 0.454 nan 8.270 nan 0.000 0.437 53 A N 1.438 124.241 122.820 -0.028 0.000 1.877 53 A HA -0.185 4.136 4.320 0.001 0.000 0.216 53 A C 2.087 179.631 177.584 -0.067 0.000 1.186 53 A CA 1.501 53.503 52.037 -0.059 0.000 0.620 53 A CB -0.420 18.517 19.000 -0.105 0.000 0.822 53 A HN 0.374 nan 8.150 nan 0.000 0.443 54 E N -0.299 119.861 120.200 -0.068 0.000 2.110 54 E HA -0.206 4.145 4.350 0.001 0.000 0.193 54 E C 1.890 178.471 176.600 -0.033 0.000 0.988 54 E CA 1.364 57.730 56.400 -0.057 0.000 0.804 54 E CB -0.189 29.485 29.700 -0.042 0.000 0.745 54 E HN 0.750 nan 8.360 nan 0.000 0.458 55 E N 0.147 120.334 120.200 -0.023 0.000 2.338 55 E HA -0.086 4.265 4.350 0.001 0.000 0.197 55 E C 1.526 178.116 176.600 -0.016 0.000 1.007 55 E CA 0.615 57.006 56.400 -0.015 0.000 0.849 55 E CB 0.087 29.782 29.700 -0.009 0.000 0.774 55 E HN 0.155 nan 8.360 nan 0.000 0.506 56 A N 0.359 123.165 122.820 -0.022 0.000 2.251 56 A HA 0.335 4.656 4.320 0.001 0.000 0.209 56 A C 1.571 179.142 177.584 -0.022 0.000 1.187 56 A CA 0.587 52.611 52.037 -0.021 0.000 0.823 56 A CB -0.149 18.837 19.000 -0.024 0.000 0.846 56 A HN 0.285 nan 8.150 nan 0.000 0.486 57 G N -1.688 107.097 108.800 -0.025 0.000 2.132 57 G HA2 -0.249 3.712 3.960 0.001 0.000 0.234 57 G HA3 -0.249 3.712 3.960 0.001 0.000 0.234 57 G C 0.202 175.084 174.900 -0.030 0.000 0.989 57 G CA 0.036 45.122 45.100 -0.023 0.000 0.676 57 G HN 0.625 nan 8.290 nan 0.000 0.522 58 c N 0.252 118.825 118.600 -0.045 0.000 2.362 58 c HA 0.789 5.360 4.570 0.001 0.000 0.363 58 c C 1.028 175.071 174.090 -0.078 0.000 1.220 58 c CA -0.181 56.114 56.329 -0.058 0.000 2.379 58 c CB 1.661 44.126 42.510 -0.076 0.000 2.351 58 c HN 0.494 nan 8.230 nan 0.000 0.582 59 S N 1.725 117.375 115.700 -0.082 0.000 2.269 59 S HA 0.226 4.697 4.470 0.001 0.000 0.194 59 S C -2.013 172.500 174.600 -0.146 0.000 1.547 59 S CA -0.422 57.722 58.200 -0.092 0.000 1.186 59 S CB 0.642 63.812 63.200 -0.048 0.000 1.069 59 S HN 0.593 nan 8.310 nan 0.000 0.473 60 P HA -0.161 nan 4.420 nan 0.000 0.217 60 P C 0.986 178.116 177.300 -0.283 0.000 1.148 60 P CA 1.260 64.028 63.100 -0.553 0.000 0.834 60 P CB 0.158 31.187 31.700 -1.119 0.000 0.783 61 K N -1.641 118.684 120.400 -0.126 0.000 2.305 61 K HA 0.030 4.351 4.320 0.001 0.000 0.199 61 K C 1.480 178.079 176.600 -0.002 0.000 1.047 61 K CA 1.707 57.987 56.287 -0.011 0.000 0.976 61 K CB -0.157 32.351 32.500 0.014 0.000 0.765 61 K HN 0.314 nan 8.250 nan 0.000 0.474 62 T N -3.317 111.224 114.554 -0.021 0.000 3.046 62 T HA 0.058 4.408 4.350 0.001 0.000 0.270 62 T C 0.250 174.946 174.700 -0.007 0.000 0.920 62 T CA -0.485 61.610 62.100 -0.008 0.000 0.874 62 T CB 0.175 69.041 68.868 -0.004 0.000 1.214 62 T HN -0.007 nan 8.240 nan 0.000 0.536 63 E N 2.813 123.009 120.200 -0.007 0.000 2.292 63 E HA 0.120 4.471 4.350 0.001 0.000 0.265 63 E C -0.162 176.468 176.600 0.050 0.000 1.093 63 E CA -0.483 55.931 56.400 0.023 0.000 0.922 63 E CB 0.421 30.135 29.700 0.023 0.000 1.001 63 E HN 0.140 nan 8.360 nan 0.000 0.444 64 R N 3.110 123.628 120.500 0.031 0.000 2.539 64 R HA 0.217 4.558 4.340 0.001 0.000 0.275 64 R C -0.585 175.782 176.300 0.111 0.000 1.077 64 R CA -0.224 55.874 56.100 -0.004 0.000 1.097 64 R CB 0.359 30.658 30.300 -0.001 0.000 1.018 64 R HN 0.516 nan 8.270 nan 0.000 0.483 65 Y N -3.184 117.179 120.300 0.104 0.000 2.597 65 Y HA 0.443 4.993 4.550 0.001 0.000 0.340 65 Y C -0.599 175.426 175.900 0.207 0.000 1.097 65 Y CA -1.253 56.919 58.100 0.120 0.000 1.037 65 Y CB 1.135 39.650 38.460 0.092 0.000 1.305 65 Y HN 0.440 nan 8.280 nan 0.000 0.463 66 S N 4.023 119.978 115.700 0.425 0.000 2.513 66 S HA 0.727 5.197 4.470 0.001 0.000 0.276 66 S C -0.985 173.909 174.600 0.491 0.000 1.254 66 S CA -0.332 58.063 58.200 0.325 0.000 1.053 66 S CB -0.012 63.287 63.200 0.165 0.000 0.958 66 S HN 0.919 nan 8.310 nan 0.000 0.491 67 W N 3.764 125.166 121.300 0.170 0.000 3.005 67 W HA 0.549 5.208 4.660 -0.001 0.000 0.343 67 W C -1.972 174.600 176.519 0.089 0.000 1.243 67 W CA -0.808 56.634 57.345 0.162 0.000 1.186 67 W CB 0.770 30.396 29.460 0.276 0.000 1.453 67 W HN 0.658 nan 8.180 nan 0.000 0.575 68 Q N 1.076 120.842 119.800 -0.057 0.000 2.379 68 Q HA 0.502 4.843 4.340 0.001 0.000 0.278 68 Q C -1.723 174.210 176.000 -0.112 0.000 1.068 68 Q CA -0.445 55.142 55.803 -0.360 0.000 0.816 68 Q CB 3.050 31.694 28.738 -0.157 0.000 1.387 68 Q HN 0.689 nan 8.270 nan 0.000 0.413 69 c N 3.945 122.398 118.600 -0.245 0.000 2.239 69 c HA 0.759 5.330 4.570 0.001 0.000 0.325 69 c C -0.861 173.237 174.090 0.014 0.000 1.231 69 c CA -0.089 56.273 56.329 0.055 0.000 1.652 69 c CB -0.409 42.162 42.510 0.102 0.000 2.284 69 c HN 0.567 nan 8.230 nan 0.000 0.499 70 V N 7.577 127.523 119.914 0.054 0.000 2.483 70 V HA 0.460 4.581 4.120 0.001 0.000 0.297 70 V C 0.588 176.706 176.094 0.040 0.000 1.027 70 V CA -0.387 61.930 62.300 0.029 0.000 0.855 70 V CB 1.304 33.140 31.823 0.022 0.000 0.995 70 V HN 1.018 nan 8.190 nan 0.000 0.424 71 N N 4.141 122.859 118.700 0.029 0.000 2.725 71 N HA -0.220 4.521 4.740 0.001 0.000 0.251 71 N C 0.464 175.998 175.510 0.040 0.000 1.031 71 N CA 0.792 53.860 53.050 0.029 0.000 0.720 71 N CB -0.258 38.243 38.487 0.023 0.000 0.930 71 N HN 0.979 nan 8.380 nan 0.000 0.543 72 Q N -1.905 117.928 119.800 0.053 0.000 2.475 72 Q HA -0.233 4.107 4.340 0.001 0.000 0.280 72 Q C -0.881 175.163 176.000 0.073 0.000 1.234 72 Q CA 1.179 57.021 55.803 0.065 0.000 0.873 72 Q CB -1.733 27.032 28.738 0.046 0.000 1.256 72 Q HN 0.674 nan 8.270 nan 0.000 0.475 73 S N -2.088 113.667 115.700 0.092 0.000 2.547 73 S HA 0.698 5.169 4.470 0.001 0.000 0.281 73 S C -0.251 174.443 174.600 0.156 0.000 1.118 73 S CA -0.944 57.312 58.200 0.094 0.000 0.947 73 S CB 2.433 65.672 63.200 0.065 0.000 1.053 73 S HN 0.082 nan 8.310 nan 0.000 0.482 74 V N 3.772 123.784 119.914 0.163 0.000 2.432 74 V HA 0.340 4.460 4.120 0.001 0.000 0.271 74 V C -0.293 175.932 176.094 0.218 0.000 1.046 74 V CA -0.409 62.049 62.300 0.262 0.000 0.945 74 V CB 0.624 32.530 31.823 0.138 0.000 0.992 74 V HN 0.806 nan 8.190 nan 0.000 0.471 75 L N 5.001 126.394 121.223 0.283 0.000 2.276 75 L HA 0.401 4.742 4.340 0.001 0.000 0.286 75 L C -0.392 176.622 176.870 0.241 0.000 1.024 75 L CA -0.323 54.630 54.840 0.189 0.000 0.826 75 L CB 1.372 43.507 42.059 0.126 0.000 1.211 75 L HN 0.598 nan 8.230 nan 0.000 0.422 76 c N 3.575 122.275 118.600 0.166 0.000 2.349 76 c HA 0.382 4.953 4.570 0.001 0.000 0.348 76 c C 1.420 175.580 174.090 0.116 0.000 1.223 76 c CA -0.776 55.644 56.329 0.152 0.000 1.746 76 c CB -0.264 42.265 42.510 0.032 0.000 2.360 76 c HN 0.929 nan 8.230 nan 0.000 0.533 77 G N 4.640 113.530 108.800 0.150 0.000 2.699 77 G HA2 0.326 4.287 3.960 0.001 0.000 0.246 77 G HA3 0.326 4.287 3.960 0.001 0.000 0.246 77 G C -2.451 172.490 174.900 0.068 0.000 1.219 77 G CA -0.549 44.609 45.100 0.098 0.000 0.866 77 G HN 0.556 nan 8.290 nan 0.000 0.572 78 P HA 0.278 nan 4.420 nan 0.000 0.258 78 P C 0.047 177.370 177.300 0.039 0.000 1.187 78 P CA 0.217 63.338 63.100 0.034 0.000 0.767 78 P CB 0.485 32.202 31.700 0.028 0.000 0.770 79 A N 3.942 126.778 122.820 0.027 0.000 2.462 79 A HA 0.063 4.384 4.320 0.001 0.000 0.243 79 A C 1.254 178.854 177.584 0.026 0.000 1.076 79 A CA -0.085 51.967 52.037 0.026 0.000 0.773 79 A CB 0.151 19.150 19.000 -0.001 0.000 1.010 79 A HN 0.604 nan 8.150 nan 0.000 0.493 80 E N 1.146 121.367 120.200 0.035 0.000 2.060 80 E HA -0.070 4.281 4.350 0.001 0.000 0.189 80 E C 0.164 176.776 176.600 0.020 0.000 0.974 80 E CA 1.223 57.640 56.400 0.029 0.000 0.808 80 E CB -0.049 29.673 29.700 0.037 0.000 0.768 80 E HN 0.925 nan 8.360 nan 0.000 0.453 81 N N -0.479 118.233 118.700 0.020 0.000 2.469 81 N HA 0.125 4.866 4.740 0.001 0.000 0.286 81 N C 0.101 175.612 175.510 0.001 0.000 1.275 81 N CA -0.689 52.368 53.050 0.010 0.000 0.790 81 N CB 0.946 39.440 38.487 0.013 0.000 1.446 81 N HN -0.304 nan 8.380 nan 0.000 0.501 82 K N 0.131 120.528 120.400 -0.005 0.000 2.097 82 K HA 0.028 4.348 4.320 0.001 0.000 0.206 82 K C 1.127 177.713 176.600 -0.024 0.000 1.049 82 K CA 1.324 57.602 56.287 -0.015 0.000 0.933 82 K CB -0.779 31.713 32.500 -0.014 0.000 0.717 82 K HN 0.693 nan 8.250 nan 0.000 0.442 83 c N 0.475 119.065 118.600 -0.017 0.000 2.429 83 c HA -0.080 4.490 4.570 0.001 0.000 0.277 83 c C 2.535 176.610 174.090 -0.025 0.000 1.262 83 c CA 0.763 57.079 56.329 -0.023 0.000 1.733 83 c CB -0.707 41.796 42.510 -0.012 0.000 2.010 83 c HN 0.574 nan 8.230 nan 0.000 0.483 84 Q N 0.204 120.004 119.800 -0.000 0.000 2.079 84 Q HA -0.210 4.130 4.340 0.001 0.000 0.200 84 Q C 2.271 178.193 176.000 -0.129 0.000 0.974 84 Q CA 1.530 57.337 55.803 0.007 0.000 0.840 84 Q CB -0.226 28.559 28.738 0.079 0.000 0.898 84 Q HN 0.731 nan 8.270 nan 0.000 0.430 85 E N 0.719 120.867 120.200 -0.086 0.000 2.051 85 E HA -0.199 4.152 4.350 0.001 0.000 0.192 85 E C 1.946 178.463 176.600 -0.137 0.000 0.991 85 E CA 0.781 57.118 56.400 -0.105 0.000 0.799 85 E CB -0.003 29.665 29.700 -0.054 0.000 0.748 85 E HN 0.307 nan 8.360 nan 0.000 0.449 86 L N 0.607 121.768 121.223 -0.104 0.000 1.994 86 L HA -0.197 4.143 4.340 0.001 0.000 0.208 86 L C 2.712 179.516 176.870 -0.110 0.000 1.071 86 L CA 0.931 55.719 54.840 -0.087 0.000 0.745 86 L CB -0.477 41.548 42.059 -0.058 0.000 0.892 86 L HN 0.232 nan 8.230 nan 0.000 0.431 87 L N -0.975 120.163 121.223 -0.142 0.000 2.046 87 L HA -0.286 4.054 4.340 0.001 0.000 0.208 87 L C 2.850 179.548 176.870 -0.287 0.000 1.077 87 L CA 1.170 55.944 54.840 -0.109 0.000 0.747 87 L CB -0.672 41.382 42.059 -0.008 0.000 0.896 87 L HN 0.466 nan 8.230 nan 0.000 0.432 88 c N 0.118 118.249 118.600 -0.782 0.000 2.425 88 c HA -0.149 4.422 4.570 0.001 0.000 0.277 88 c C 3.011 176.915 174.090 -0.309 0.000 1.280 88 c CA 0.801 56.584 56.329 -0.909 0.000 1.744 88 c CB -0.635 41.318 42.510 -0.929 0.000 1.989 88 c HN 0.382 nan 8.230 nan 0.000 0.491 89 K N 0.413 120.689 120.400 -0.207 0.000 2.057 89 K HA -0.113 4.208 4.320 0.001 0.000 0.207 89 K C 1.996 178.569 176.600 -0.044 0.000 1.049 89 K CA 2.175 58.404 56.287 -0.097 0.000 0.931 89 K CB -0.968 31.488 32.500 -0.074 0.000 0.714 89 K HN 0.633 nan 8.250 nan 0.000 0.440 90 c N 1.469 120.063 118.600 -0.010 0.000 2.436 90 c HA -0.108 4.462 4.570 0.001 0.000 0.277 90 c C 2.299 176.475 174.090 0.142 0.000 1.241 90 c CA 1.009 57.375 56.329 0.062 0.000 1.721 90 c CB -0.822 41.758 42.510 0.116 0.000 2.043 90 c HN 0.525 nan 8.230 nan 0.000 0.472 91 D N -0.033 120.457 120.400 0.150 0.000 2.144 91 D HA -0.156 4.485 4.640 0.001 0.000 0.200 91 D C 2.134 178.400 176.300 -0.055 0.000 0.978 91 D CA 1.057 55.111 54.000 0.091 0.000 0.833 91 D CB -0.709 40.165 40.800 0.123 0.000 0.961 91 D HN 0.637 nan 8.370 nan 0.000 0.470 92 Q N 0.678 120.439 119.800 -0.064 0.000 2.084 92 Q HA -0.209 4.132 4.340 0.001 0.000 0.202 92 Q C 2.060 178.027 176.000 -0.056 0.000 0.978 92 Q CA 1.491 57.252 55.803 -0.071 0.000 0.844 92 Q CB 0.044 28.751 28.738 -0.051 0.000 0.898 92 Q HN 0.332 nan 8.270 nan 0.000 0.426 93 E N 0.302 120.480 120.200 -0.035 0.000 2.051 93 E HA -0.208 4.142 4.350 0.001 0.000 0.192 93 E C 2.049 178.613 176.600 -0.060 0.000 0.991 93 E CA 1.236 57.617 56.400 -0.031 0.000 0.799 93 E CB -0.257 29.439 29.700 -0.007 0.000 0.748 93 E HN 0.547 nan 8.360 nan 0.000 0.449 94 I N 0.344 120.865 120.570 -0.082 0.000 2.315 94 I HA -0.211 3.960 4.170 0.001 0.000 0.248 94 I C 2.308 178.284 176.117 -0.234 0.000 1.117 94 I CA 1.145 62.324 61.300 -0.202 0.000 1.404 94 I CB -0.168 37.562 38.000 -0.450 0.000 1.071 94 I HN 0.235 nan 8.210 nan 0.000 0.419 95 A N 0.940 123.640 122.820 -0.200 0.000 1.908 95 A HA -0.245 4.075 4.320 0.001 0.000 0.218 95 A C 1.975 179.491 177.584 -0.112 0.000 1.181 95 A CA 2.077 54.014 52.037 -0.167 0.000 0.627 95 A CB -0.759 18.162 19.000 -0.133 0.000 0.818 95 A HN 0.508 nan 8.150 nan 0.000 0.445 96 N N -0.525 118.125 118.700 -0.083 0.000 2.142 96 N HA -0.132 4.609 4.740 0.001 0.000 0.186 96 N C 1.805 177.278 175.510 -0.062 0.000 1.023 96 N CA 1.392 54.410 53.050 -0.054 0.000 0.852 96 N CB -1.003 37.462 38.487 -0.038 0.000 0.998 96 N HN 0.582 nan 8.380 nan 0.000 0.424 97 c N 0.984 119.536 118.600 -0.081 0.000 2.429 97 c HA 0.047 4.618 4.570 0.001 0.000 0.277 97 c C 2.603 176.640 174.090 -0.089 0.000 1.262 97 c CA 0.401 56.684 56.329 -0.077 0.000 1.733 97 c CB -1.152 41.310 42.510 -0.079 0.000 2.010 97 c HN 0.364 nan 8.230 nan 0.000 0.483 98 L N 1.046 122.181 121.223 -0.147 0.000 2.217 98 L HA 0.021 4.362 4.340 0.001 0.000 0.211 98 L C 2.969 179.810 176.870 -0.048 0.000 1.107 98 L CA 1.101 55.845 54.840 -0.160 0.000 0.783 98 L CB -0.773 41.049 42.059 -0.394 0.000 0.919 98 L HN 0.396 nan 8.230 nan 0.000 0.442 99 A N -0.245 122.549 122.820 -0.042 0.000 1.940 99 A HA -0.245 4.076 4.320 0.001 0.000 0.221 99 A C 1.951 179.543 177.584 0.015 0.000 1.190 99 A CA 1.693 53.728 52.037 -0.003 0.000 0.647 99 A CB -0.302 18.692 19.000 -0.009 0.000 0.821 99 A HN 0.440 nan 8.150 nan 0.000 0.457 100 Q N 0.126 119.930 119.800 0.007 0.000 2.189 100 Q HA 0.110 4.451 4.340 0.001 0.000 0.221 100 Q C 0.157 176.173 176.000 0.026 0.000 0.848 100 Q CA 0.575 56.387 55.803 0.015 0.000 1.007 100 Q CB -0.152 28.588 28.738 0.004 0.000 1.116 100 Q HN 0.780 nan 8.270 nan 0.000 0.481 101 T N -1.743 112.836 114.554 0.042 0.000 2.918 101 T HA 0.469 4.820 4.350 0.001 0.000 0.283 101 T C 0.220 174.976 174.700 0.093 0.000 1.001 101 T CA -0.720 61.416 62.100 0.061 0.000 1.041 101 T CB 1.940 70.847 68.868 0.064 0.000 1.028 101 T HN -0.175 nan 8.240 nan 0.000 0.511 102 E N 0.777 121.038 120.200 0.101 0.000 2.191 102 E HA 0.268 4.619 4.350 0.001 0.000 0.278 102 E C -1.362 175.346 176.600 0.179 0.000 0.972 102 E CA -0.591 55.884 56.400 0.124 0.000 0.804 102 E CB 1.445 31.202 29.700 0.095 0.000 1.110 102 E HN 0.750 nan 8.360 nan 0.000 0.394 103 Y N 2.534 122.871 120.300 0.062 0.000 2.316 103 Y HA 0.165 4.715 4.550 0.000 0.000 0.331 103 Y C 0.112 176.099 175.900 0.144 0.000 1.083 103 Y CA -0.210 57.942 58.100 0.088 0.000 1.206 103 Y CB 0.785 39.248 38.460 0.005 0.000 1.195 103 Y HN 0.284 nan 8.280 nan 0.000 0.497 104 N N 5.944 124.632 118.700 -0.021 0.000 2.511 104 N HA 0.119 4.860 4.740 0.001 0.000 0.249 104 N C 0.034 175.443 175.510 -0.168 0.000 0.971 104 N CA -0.277 52.760 53.050 -0.021 0.000 0.938 104 N CB 1.113 39.623 38.487 0.038 0.000 1.131 104 N HN 0.756 nan 8.380 nan 0.000 0.505 105 L N 3.851 125.050 121.223 -0.039 0.000 2.187 105 L HA -0.176 4.165 4.340 0.001 0.000 0.213 105 L C 2.257 179.023 176.870 -0.173 0.000 1.100 105 L CA 1.422 56.253 54.840 -0.015 0.000 0.765 105 L CB -0.529 41.568 42.059 0.063 0.000 0.904 105 L HN 0.662 nan 8.230 nan 0.000 0.437 106 K N -1.933 118.264 120.400 -0.338 0.000 2.360 106 K HA -0.183 4.138 4.320 0.001 0.000 0.201 106 K C 1.215 177.490 176.600 -0.543 0.000 1.046 106 K CA 1.450 57.471 56.287 -0.444 0.000 0.945 106 K CB -0.343 31.793 32.500 -0.607 0.000 0.750 106 K HN 0.231 nan 8.250 nan 0.000 0.464 107 Y N 0.779 120.814 120.300 -0.442 0.000 2.449 107 Y HA 0.239 4.789 4.550 0.000 0.000 0.254 107 Y C 0.437 175.874 175.900 -0.771 0.000 1.140 107 Y CA -1.387 56.258 58.100 -0.758 0.000 1.272 107 Y CB 0.116 37.796 38.460 -1.300 0.000 1.114 107 Y HN 0.013 nan 8.280 nan 0.000 0.525 108 L N 0.215 121.206 121.223 -0.388 0.000 2.462 108 L HA 0.143 4.484 4.340 0.001 0.000 0.272 108 L C -0.293 176.532 176.870 -0.075 0.000 1.166 108 L CA -0.157 54.548 54.840 -0.224 0.000 0.880 108 L CB -0.565 41.433 42.059 -0.102 0.000 1.142 108 L HN 0.312 nan 8.230 nan 0.000 0.473 109 F N 3.251 123.242 119.950 0.067 0.000 3.093 109 F HA -0.297 4.231 4.527 0.003 0.000 0.287 109 F C 0.089 175.890 175.800 0.002 0.000 0.882 109 F CA 0.865 58.888 58.000 0.037 0.000 1.063 109 F CB -3.027 35.988 39.000 0.025 0.000 1.097 109 F HN 0.546 nan 8.300 nan 0.000 0.604 110 Y N 2.999 123.290 120.300 -0.015 0.000 2.717 110 Y HA 0.304 4.855 4.550 0.002 0.000 0.330 110 Y C -1.731 174.068 175.900 -0.169 0.000 1.217 110 Y CA -2.271 55.771 58.100 -0.097 0.000 1.506 110 Y CB 0.404 38.791 38.460 -0.122 0.000 1.268 110 Y HN -0.145 nan 8.280 nan 0.000 0.561 111 P HA -0.003 nan 4.420 nan 0.000 0.264 111 P C 0.050 176.778 177.300 -0.953 0.000 1.229 111 P CA 0.265 62.784 63.100 -0.968 0.000 0.780 111 P CB 0.737 31.585 31.700 -1.420 0.000 0.808 112 Q N 3.795 123.283 119.800 -0.520 0.000 2.248 112 Q HA -0.196 4.145 4.340 0.001 0.000 0.208 112 Q C 1.249 177.114 176.000 -0.226 0.000 0.984 112 Q CA 1.702 57.324 55.803 -0.303 0.000 0.875 112 Q CB -0.525 28.132 28.738 -0.134 0.000 0.910 112 Q HN 0.540 nan 8.270 nan 0.000 0.433 113 F N -1.745 118.166 119.950 -0.065 0.000 2.641 113 F HA 0.075 4.603 4.527 0.002 0.000 0.298 113 F C 0.970 176.753 175.800 -0.028 0.000 1.146 113 F CA 0.413 58.403 58.000 -0.018 0.000 1.464 113 F CB -0.391 38.591 39.000 -0.030 0.000 1.101 113 F HN 0.005 nan 8.300 nan 0.000 0.585 114 L N -0.208 120.910 121.223 -0.175 0.000 2.567 114 L HA 0.133 4.474 4.340 0.001 0.000 0.225 114 L C 0.388 177.294 176.870 0.060 0.000 1.119 114 L CA -0.305 54.512 54.840 -0.038 0.000 0.871 114 L CB -0.371 41.513 42.059 -0.291 0.000 1.036 114 L HN 0.131 nan 8.230 nan 0.000 0.459 115 c N 1.086 119.695 118.600 0.016 0.000 2.514 115 c HA 0.212 4.783 4.570 0.001 0.000 0.392 115 c C 0.863 175.024 174.090 0.119 0.000 1.294 115 c CA -1.120 55.197 56.329 -0.020 0.000 1.957 115 c CB 0.061 42.343 42.510 -0.379 0.000 2.541 115 c HN 0.316 nan 8.230 nan 0.000 0.569 116 E N 3.683 123.948 120.200 0.109 0.000 2.422 116 E HA 0.072 4.422 4.350 0.001 0.000 0.260 116 E C -1.657 175.073 176.600 0.217 0.000 1.108 116 E CA -0.673 55.810 56.400 0.138 0.000 0.943 116 E CB 0.075 29.830 29.700 0.092 0.000 0.961 116 E HN 0.420 nan 8.360 nan 0.000 0.443 117 P HA -0.062 nan 4.420 nan 0.000 0.217 117 P C -0.635 176.704 177.300 0.065 0.000 1.151 117 P CA 1.126 64.254 63.100 0.047 0.000 0.828 117 P CB 0.368 32.079 31.700 0.018 0.000 0.788 118 D N -0.639 119.813 120.400 0.087 0.000 2.177 118 D HA 0.293 4.934 4.640 0.001 0.000 0.247 118 D C -0.004 176.375 176.300 0.130 0.000 1.063 118 D CA 0.116 54.171 54.000 0.091 0.000 0.867 118 D CB 1.329 42.170 40.800 0.068 0.000 1.168 118 D HN -0.056 nan 8.370 nan 0.000 0.445 119 S N 1.373 117.167 115.700 0.157 0.000 2.648 119 S HA 0.626 5.097 4.470 0.001 0.000 0.305 119 S C -2.391 172.297 174.600 0.146 0.000 1.094 119 S CA -1.178 57.153 58.200 0.217 0.000 0.983 119 S CB 1.728 65.145 63.200 0.361 0.000 1.101 119 S HN 0.255 nan 8.310 nan 0.000 0.514 120 P HA 0.272 nan 4.420 nan 0.000 0.271 120 P C -0.613 176.809 177.300 0.204 0.000 1.218 120 P CA -0.367 62.756 63.100 0.038 0.000 0.780 120 P CB 0.400 31.952 31.700 -0.246 0.000 0.901 121 K N 0.969 121.470 120.400 0.167 0.000 2.219 121 K HA 0.232 4.553 4.320 0.001 0.000 0.258 121 K C -0.316 176.414 176.600 0.217 0.000 1.008 121 K CA -0.329 56.056 56.287 0.164 0.000 0.928 121 K CB 0.308 32.870 32.500 0.103 0.000 0.983 121 K HN 0.456 nan 8.250 nan 0.000 0.484 122 c N 2.366 121.053 118.600 0.146 0.000 2.463 122 c HA 0.153 4.724 4.570 0.001 0.000 0.380 122 c C 0.480 174.621 174.090 0.085 0.000 1.264 122 c CA -0.869 55.528 56.329 0.113 0.000 2.161 122 c CB 0.019 42.543 42.510 0.024 0.000 2.515 122 c HN 0.741 nan 8.230 nan 0.000 0.565 123 D N 0.000 120.448 120.400 0.079 0.000 6.856 123 D HA 0.000 4.641 4.640 0.001 0.000 0.175 123 D CA 0.000 54.028 54.000 0.046 0.000 0.868 123 D CB 0.000 40.820 40.800 0.033 0.000 0.688 123 D HN 0.000 nan 8.370 nan 0.000 0.683