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 1yqv_1_Y DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL 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 0.000 176.601 176.600 0.002 0.000 0.988 1 K CA 0.000 56.258 56.287 -0.048 0.000 0.838 1 K CB 0.000 32.396 32.500 -0.174 0.000 1.064 2 V N 2.709 122.619 119.914 -0.007 0.000 2.311 2 V HA 0.350 4.470 4.120 -0.000 0.000 0.275 2 V C -0.495 175.633 176.094 0.057 0.000 1.022 2 V CA -0.515 61.839 62.300 0.091 0.000 0.830 2 V CB 0.011 31.890 31.823 0.093 0.000 1.012 2 V HN 0.586 nan 8.190 nan 0.000 0.452 3 F N 2.826 122.807 119.950 0.051 0.000 2.553 3 F HA 0.428 4.954 4.527 -0.000 0.000 0.356 3 F C 1.417 177.141 175.800 -0.127 0.000 1.142 3 F CA 0.965 58.934 58.000 -0.052 0.000 1.322 3 F CB 0.671 39.603 39.000 -0.113 0.000 1.126 3 F HN 0.541 nan 8.300 nan 0.000 0.599 4 G N 2.353 111.177 108.800 0.039 0.000 2.507 4 G HA2 0.198 4.158 3.960 -0.000 0.000 0.271 4 G HA3 0.198 4.158 3.960 -0.000 0.000 0.271 4 G C 0.743 175.491 174.900 -0.253 0.000 1.189 4 G CA -0.604 44.467 45.100 -0.048 0.000 0.859 4 G HN 0.796 nan 8.290 nan 0.000 0.542 5 R N 0.114 120.431 120.500 -0.304 0.000 2.070 5 R HA -0.116 4.224 4.340 -0.000 0.000 0.233 5 R C 2.293 178.458 176.300 -0.225 0.000 1.137 5 R CA 2.090 57.916 56.100 -0.457 0.000 0.945 5 R CB -0.660 29.633 30.300 -0.011 0.000 0.845 5 R HN 0.528 nan 8.270 nan 0.000 0.430 6 c N 0.792 119.344 118.600 -0.079 0.000 2.450 6 c HA -0.014 4.556 4.570 -0.000 0.000 0.279 6 c C 2.556 176.632 174.090 -0.024 0.000 1.335 6 c CA 0.726 57.038 56.329 -0.029 0.000 1.749 6 c CB -0.721 41.788 42.510 -0.002 0.000 1.963 6 c HN 0.663 nan 8.230 nan 0.000 0.501 7 E N 0.714 120.910 120.200 -0.007 0.000 2.058 7 E HA -0.255 4.095 4.350 -0.000 0.000 0.194 7 E C 2.051 178.706 176.600 0.091 0.000 0.997 7 E CA 1.255 57.700 56.400 0.075 0.000 0.801 7 E CB -0.216 29.559 29.700 0.125 0.000 0.746 7 E HN 0.511 nan 8.360 nan 0.000 0.450 8 L N 0.865 122.074 121.223 -0.024 0.000 2.093 8 L HA -0.050 4.290 4.340 -0.000 0.000 0.208 8 L C 2.300 179.042 176.870 -0.214 0.000 1.085 8 L CA 2.080 56.730 54.840 -0.317 0.000 0.755 8 L CB -0.668 41.059 42.059 -0.552 0.000 0.904 8 L HN 0.195 nan 8.230 nan 0.000 0.435 9 A N -0.411 122.335 122.820 -0.124 0.000 1.908 9 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 9 A C 2.456 180.025 177.584 -0.025 0.000 1.181 9 A CA 1.884 53.895 52.037 -0.042 0.000 0.627 9 A CB -1.168 17.839 19.000 0.013 0.000 0.818 9 A HN 0.570 nan 8.150 nan 0.000 0.445 10 A N -0.219 122.593 122.820 -0.013 0.000 1.902 10 A HA 0.180 4.500 4.320 -0.000 0.000 0.217 10 A C 2.517 180.106 177.584 0.009 0.000 1.181 10 A CA 2.075 54.116 52.037 0.007 0.000 0.623 10 A CB -1.027 17.986 19.000 0.021 0.000 0.818 10 A HN 1.057 nan 8.150 nan 0.000 0.443 11 A N -0.482 122.342 122.820 0.007 0.000 1.902 11 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 11 A C 2.264 179.876 177.584 0.047 0.000 1.181 11 A CA 1.836 53.900 52.037 0.045 0.000 0.623 11 A CB -0.553 18.445 19.000 -0.003 0.000 0.818 11 A HN 0.530 nan 8.150 nan 0.000 0.443 12 M N -0.919 118.628 119.600 -0.088 0.000 2.229 12 M HA -0.131 4.348 4.480 -0.000 0.000 0.264 12 M C 2.263 178.516 176.300 -0.077 0.000 1.063 12 M CA 1.826 57.046 55.300 -0.133 0.000 1.114 12 M CB -0.281 32.211 32.600 -0.179 0.000 1.387 12 M HN 0.476 nan 8.290 nan 0.000 0.420 13 K N 1.275 121.654 120.400 -0.034 0.000 2.057 13 K HA -0.170 4.149 4.320 -0.000 0.000 0.206 13 K C 2.074 178.659 176.600 -0.026 0.000 1.050 13 K CA 1.423 57.699 56.287 -0.020 0.000 0.935 13 K CB -0.053 32.449 32.500 0.003 0.000 0.715 13 K HN 0.379 nan 8.250 nan 0.000 0.439 14 R N -0.901 119.586 120.500 -0.023 0.000 2.189 14 R HA -0.111 4.229 4.340 -0.000 0.000 0.223 14 R C 0.813 177.014 176.300 -0.165 0.000 1.092 14 R CA 1.504 57.557 56.100 -0.080 0.000 0.989 14 R CB -0.542 29.705 30.300 -0.088 0.000 0.876 14 R HN 0.316 nan 8.270 nan 0.000 0.457 15 H N 0.239 119.238 119.070 -0.118 0.000 2.536 15 H HA 0.228 4.784 4.556 -0.000 0.000 0.276 15 H C 0.726 175.944 175.328 -0.183 0.000 1.019 15 H CA 0.688 56.644 56.048 -0.153 0.000 1.159 15 H CB 0.647 30.288 29.762 -0.202 0.000 1.373 15 H HN 0.593 nan 8.280 nan 0.000 0.584 16 G N 0.620 109.382 108.800 -0.064 0.000 2.198 16 G HA2 -0.296 3.663 3.960 -0.000 0.000 0.260 16 G HA3 -0.296 3.663 3.960 -0.000 0.000 0.260 16 G C 0.876 175.722 174.900 -0.090 0.000 1.025 16 G CA 0.497 45.568 45.100 -0.048 0.000 0.769 16 G HN 0.479 nan 8.290 nan 0.000 0.507 17 L N -0.453 120.636 121.223 -0.223 0.000 2.446 17 L HA 0.161 4.501 4.340 -0.000 0.000 0.219 17 L C 1.304 178.100 176.870 -0.123 0.000 1.116 17 L CA 0.204 54.770 54.840 -0.457 0.000 0.844 17 L CB 0.059 41.562 42.059 -0.926 0.000 0.970 17 L HN 0.257 nan 8.230 nan 0.000 0.457 18 D N 1.288 121.699 120.400 0.020 0.000 2.363 18 D HA -0.054 4.585 4.640 -0.000 0.000 0.263 18 D C 0.455 176.865 176.300 0.185 0.000 1.258 18 D CA 0.475 54.562 54.000 0.144 0.000 0.907 18 D CB 0.157 41.015 40.800 0.097 0.000 1.107 18 D HN 0.059 nan 8.370 nan 0.000 0.495 19 N N 2.466 121.331 118.700 0.274 0.000 2.829 19 N HA -0.299 4.441 4.740 -0.000 0.000 0.250 19 N C -0.752 174.893 175.510 0.226 0.000 1.090 19 N CA 0.303 53.483 53.050 0.218 0.000 0.781 19 N CB -1.915 36.640 38.487 0.114 0.000 1.124 19 N HN 0.544 nan 8.380 nan 0.000 0.559 20 Y N 1.944 122.378 120.300 0.223 0.000 2.569 20 Y HA 0.130 4.680 4.550 -0.000 0.000 0.332 20 Y C 1.516 177.592 175.900 0.293 0.000 1.120 20 Y CA 0.628 58.830 58.100 0.169 0.000 1.416 20 Y CB 0.274 38.750 38.460 0.028 0.000 1.210 20 Y HN 0.171 nan 8.280 nan 0.000 0.528 21 R N 4.180 124.511 120.500 -0.280 0.000 3.627 21 R HA -0.247 4.093 4.340 -0.000 0.000 0.281 21 R C 0.966 177.247 176.300 -0.032 0.000 1.140 21 R CA 0.939 56.969 56.100 -0.117 0.000 0.761 21 R CB -1.605 28.728 30.300 0.054 0.000 1.181 21 R HN 1.412 nan 8.270 nan 0.000 0.472 22 G N -2.078 106.696 108.800 -0.043 0.000 2.176 22 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.253 22 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.253 22 G C -0.334 174.456 174.900 -0.183 0.000 0.979 22 G CA 0.434 45.451 45.100 -0.139 0.000 0.641 22 G HN 0.370 nan 8.290 nan 0.000 0.530 23 Y N 2.522 122.916 120.300 0.156 0.000 2.404 23 Y HA 0.525 5.075 4.550 -0.000 0.000 0.344 23 Y C 1.238 177.290 175.900 0.253 0.000 0.970 23 Y CA -0.374 57.800 58.100 0.124 0.000 1.180 23 Y CB 1.091 39.517 38.460 -0.057 0.000 1.138 23 Y HN 0.381 nan 8.280 nan 0.000 0.510 24 S N 2.594 118.463 115.700 0.281 0.000 2.573 24 S HA -0.033 4.437 4.470 -0.000 0.000 0.277 24 S C 1.263 176.070 174.600 0.344 0.000 1.346 24 S CA -0.752 57.605 58.200 0.261 0.000 1.034 24 S CB 0.749 64.057 63.200 0.179 0.000 0.879 24 S HN 0.775 nan 8.310 nan 0.000 0.528 25 L N 3.384 124.801 121.223 0.323 0.000 2.064 25 L HA -0.031 4.309 4.340 -0.000 0.000 0.216 25 L C 2.473 179.529 176.870 0.311 0.000 1.077 25 L CA 2.599 57.648 54.840 0.348 0.000 0.766 25 L CB -1.548 40.631 42.059 0.200 0.000 0.890 25 L HN 1.021 nan 8.230 nan 0.000 0.435 26 G N -0.884 108.066 108.800 0.250 0.000 2.469 26 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.220 26 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.220 26 G C 1.492 176.522 174.900 0.216 0.000 1.136 26 G CA 0.988 46.248 45.100 0.266 0.000 0.759 26 G HN 0.525 nan 8.290 nan 0.000 0.562 27 N N 0.330 119.117 118.700 0.145 0.000 2.069 27 N HA -0.131 4.609 4.740 -0.000 0.000 0.191 27 N C 2.008 177.378 175.510 -0.233 0.000 1.031 27 N CA 1.482 54.537 53.050 0.008 0.000 0.852 27 N CB -0.342 38.048 38.487 -0.162 0.000 1.018 27 N HN 0.619 nan 8.380 nan 0.000 0.423 28 W N 1.175 122.422 121.300 -0.088 0.000 2.381 28 W HA -0.017 4.643 4.660 -0.000 0.000 0.301 28 W C 2.380 178.785 176.519 -0.191 0.000 1.205 28 W CA 0.026 57.227 57.345 -0.241 0.000 1.285 28 W CB -0.836 28.483 29.460 -0.235 0.000 1.133 28 W HN -0.193 nan 8.180 nan 0.000 0.521 29 V N -0.306 119.680 119.914 0.121 0.000 2.358 29 V HA -0.328 3.792 4.120 -0.000 0.000 0.246 29 V C 2.212 178.232 176.094 -0.122 0.000 1.047 29 V CA 1.751 64.101 62.300 0.083 0.000 1.035 29 V CB -1.229 30.703 31.823 0.181 0.000 0.658 29 V HN 0.435 nan 8.190 nan 0.000 0.452 30 c N 0.414 118.842 118.600 -0.286 0.000 2.429 30 c HA -0.107 4.463 4.570 -0.000 0.000 0.277 30 c C 3.099 176.970 174.090 -0.365 0.000 1.262 30 c CA 0.895 56.800 56.329 -0.707 0.000 1.733 30 c CB -1.206 41.076 42.510 -0.379 0.000 2.010 30 c HN 0.584 nan 8.230 nan 0.000 0.483 31 A N 0.432 123.151 122.820 -0.168 0.000 1.883 31 A HA 0.056 4.376 4.320 -0.000 0.000 0.217 31 A C 2.492 179.945 177.584 -0.218 0.000 1.186 31 A CA 2.383 54.330 52.037 -0.150 0.000 0.624 31 A CB -1.258 17.501 19.000 -0.402 0.000 0.822 31 A HN 0.868 nan 8.150 nan 0.000 0.444 32 A N -0.134 122.551 122.820 -0.225 0.000 1.933 32 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 32 A C 2.051 179.382 177.584 -0.422 0.000 1.175 32 A CA 2.432 54.365 52.037 -0.173 0.000 0.628 32 A CB -0.423 18.588 19.000 0.018 0.000 0.814 32 A HN 0.509 nan 8.150 nan 0.000 0.444 33 K N -0.427 119.506 120.400 -0.778 0.000 2.009 33 K HA -0.120 4.199 4.320 -0.000 0.000 0.210 33 K C 1.238 177.200 176.600 -1.063 0.000 1.049 33 K CA 2.018 57.397 56.287 -1.512 0.000 0.929 33 K CB -0.668 30.687 32.500 -1.910 0.000 0.714 33 K HN 0.369 nan 8.250 nan 0.000 0.440 34 F N 0.990 120.670 119.950 -0.450 0.000 2.710 34 F HA 0.150 4.677 4.527 -0.000 0.000 0.298 34 F C 2.036 177.743 175.800 -0.155 0.000 1.137 34 F CA 0.443 58.288 58.000 -0.258 0.000 1.444 34 F CB 0.090 38.970 39.000 -0.200 0.000 1.111 34 F HN 0.084 nan 8.300 nan 0.000 0.580 35 E N -0.298 119.885 120.200 -0.028 0.000 2.086 35 E HA -0.038 4.312 4.350 -0.000 0.000 0.190 35 E C 1.861 178.453 176.600 -0.012 0.000 0.975 35 E CA 1.543 57.962 56.400 0.031 0.000 0.813 35 E CB -0.195 29.549 29.700 0.073 0.000 0.768 35 E HN 0.379 nan 8.360 nan 0.000 0.457 36 S N -0.621 115.025 115.700 -0.090 0.000 2.787 36 S HA 0.103 4.573 4.470 -0.000 0.000 0.255 36 S C 0.402 174.928 174.600 -0.124 0.000 1.051 36 S CA 0.103 58.265 58.200 -0.063 0.000 1.124 36 S CB 0.186 63.386 63.200 -0.001 0.000 1.104 36 S HN 0.073 nan 8.310 nan 0.000 0.623 37 N N 1.260 119.772 118.700 -0.313 0.000 2.735 37 N HA -0.229 4.511 4.740 -0.000 0.000 0.248 37 N C -0.410 174.937 175.510 -0.271 0.000 1.083 37 N CA 0.903 53.687 53.050 -0.445 0.000 0.703 37 N CB -2.405 35.958 38.487 -0.207 0.000 1.005 37 N HN 0.599 nan 8.380 nan 0.000 0.550 38 F N -3.991 115.928 119.950 -0.051 0.000 2.953 38 F HA -0.277 4.250 4.527 -0.000 0.000 0.292 38 F C 0.815 176.679 175.800 0.107 0.000 0.747 38 F CA 0.731 58.744 58.000 0.022 0.000 1.222 38 F CB -2.146 36.893 39.000 0.066 0.000 1.457 38 F HN 0.433 nan 8.300 nan 0.000 0.383 39 N N 1.077 119.893 118.700 0.193 0.000 2.420 39 N HA 0.261 5.000 4.740 -0.000 0.000 0.249 39 N C 1.188 176.788 175.510 0.151 0.000 1.033 39 N CA 0.640 53.784 53.050 0.156 0.000 0.944 39 N CB 1.093 39.630 38.487 0.083 0.000 1.113 39 N HN 0.234 nan 8.380 nan 0.000 0.502 40 T N 0.857 115.524 114.554 0.188 0.000 3.007 40 T HA -0.124 4.226 4.350 -0.000 0.000 0.270 40 T C 0.935 175.707 174.700 0.119 0.000 1.107 40 T CA 1.201 63.402 62.100 0.167 0.000 1.118 40 T CB -0.083 68.905 68.868 0.201 0.000 0.889 40 T HN 0.598 nan 8.240 nan 0.000 0.506 41 Q N 0.602 120.459 119.800 0.096 0.000 2.319 41 Q HA 0.501 4.841 4.340 -0.000 0.000 0.202 41 Q C 0.839 176.877 176.000 0.063 0.000 0.896 41 Q CA -0.235 55.616 55.803 0.079 0.000 0.942 41 Q CB 0.338 29.112 28.738 0.060 0.000 1.083 41 Q HN 0.671 nan 8.270 nan 0.000 0.510 42 A N 1.809 124.664 122.820 0.059 0.000 2.540 42 A HA 0.281 4.600 4.320 -0.000 0.000 0.239 42 A C 0.404 177.990 177.584 0.003 0.000 1.061 42 A CA 0.434 52.489 52.037 0.030 0.000 0.758 42 A CB 0.082 19.099 19.000 0.030 0.000 0.991 42 A HN 0.241 nan 8.150 nan 0.000 0.502 43 T N 0.307 114.833 114.554 -0.047 0.000 2.916 43 T HA 0.698 5.047 4.350 -0.000 0.000 0.305 43 T C -1.025 173.603 174.700 -0.120 0.000 1.119 43 T CA -1.095 60.915 62.100 -0.150 0.000 1.008 43 T CB 1.622 70.346 68.868 -0.241 0.000 1.129 43 T HN 0.586 nan 8.240 nan 0.000 0.480 44 N N 1.117 119.728 118.700 -0.149 0.000 2.369 44 N HA 0.316 5.056 4.740 -0.000 0.000 0.287 44 N C -0.976 174.478 175.510 -0.094 0.000 1.067 44 N CA -0.714 52.286 53.050 -0.085 0.000 0.888 44 N CB 2.982 41.449 38.487 -0.033 0.000 1.616 44 N HN 0.537 nan 8.380 nan 0.000 0.482 45 R N 1.064 121.524 120.500 -0.067 0.000 2.490 45 R HA 0.254 4.593 4.340 -0.000 0.000 0.280 45 R C 0.512 176.802 176.300 -0.016 0.000 1.077 45 R CA -0.212 55.859 56.100 -0.048 0.000 1.065 45 R CB 0.906 31.187 30.300 -0.032 0.000 1.003 45 R HN 0.505 nan 8.270 nan 0.000 0.470 46 N N -0.398 118.303 118.700 0.000 0.000 2.717 46 N HA 0.126 4.865 4.740 -0.000 0.000 0.314 46 N C 0.797 176.317 175.510 0.016 0.000 1.324 46 N CA 0.122 53.185 53.050 0.021 0.000 0.902 46 N CB 1.154 39.668 38.487 0.044 0.000 1.126 46 N HN 0.583 nan 8.380 nan 0.000 0.579 47 T N -2.903 111.665 114.554 0.023 0.000 2.990 47 T HA 0.036 4.386 4.350 -0.000 0.000 0.249 47 T C 0.663 175.369 174.700 0.011 0.000 1.039 47 T CA 0.179 62.289 62.100 0.016 0.000 1.036 47 T CB -0.170 68.710 68.868 0.020 0.000 0.994 47 T HN 0.556 nan 8.240 nan 0.000 0.489 48 D N 1.262 121.669 120.400 0.012 0.000 2.319 48 D HA 0.235 4.875 4.640 -0.000 0.000 0.230 48 D C 1.568 177.856 176.300 -0.020 0.000 1.094 48 D CA 0.518 54.515 54.000 -0.005 0.000 0.856 48 D CB -0.474 40.322 40.800 -0.006 0.000 0.915 48 D HN 0.615 nan 8.370 nan 0.000 0.517 49 G N 0.616 109.411 108.800 -0.009 0.000 2.175 49 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.244 49 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.244 49 G C 0.425 175.324 174.900 -0.001 0.000 0.982 49 G CA 0.382 45.476 45.100 -0.010 0.000 0.641 49 G HN 0.770 nan 8.290 nan 0.000 0.527 50 S N -0.438 115.264 115.700 0.004 0.000 2.632 50 S HA 0.781 5.251 4.470 -0.000 0.000 0.267 50 S C -0.026 174.601 174.600 0.045 0.000 1.276 50 S CA 0.651 58.871 58.200 0.032 0.000 0.998 50 S CB 2.175 65.394 63.200 0.031 0.000 0.953 50 S HN 0.681 nan 8.310 nan 0.000 0.547 51 T N 1.447 116.053 114.554 0.087 0.000 2.900 51 T HA 0.469 4.819 4.350 -0.000 0.000 0.295 51 T C -1.596 173.102 174.700 -0.003 0.000 1.044 51 T CA -0.731 61.344 62.100 -0.041 0.000 0.995 51 T CB 1.426 70.180 68.868 -0.189 0.000 1.072 51 T HN 0.645 nan 8.240 nan 0.000 0.473 52 D N 1.526 121.861 120.400 -0.108 0.000 2.168 52 D HA 0.404 5.044 4.640 -0.000 0.000 0.246 52 D C -0.968 175.264 176.300 -0.113 0.000 1.050 52 D CA -0.056 53.967 54.000 0.039 0.000 0.857 52 D CB 1.257 42.097 40.800 0.068 0.000 1.169 52 D HN 0.405 nan 8.370 nan 0.000 0.453 53 Y N 0.254 120.612 120.300 0.097 0.000 2.409 53 Y HA 0.506 5.056 4.550 -0.001 0.000 0.343 53 Y C 1.110 177.060 175.900 0.084 0.000 0.973 53 Y CA -0.429 57.720 58.100 0.082 0.000 1.064 53 Y CB 2.085 40.591 38.460 0.076 0.000 1.207 53 Y HN 0.649 nan 8.280 nan 0.000 0.452 54 G N 1.795 110.723 108.800 0.212 0.000 2.725 54 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.220 54 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.220 54 G C 0.559 175.527 174.900 0.113 0.000 1.357 54 G CA -0.134 45.058 45.100 0.153 0.000 0.866 54 G HN 0.875 nan 8.290 nan 0.000 0.548 55 I N -0.341 120.284 120.570 0.091 0.000 2.530 55 I HA 0.038 4.208 4.170 -0.000 0.000 0.257 55 I C 1.860 177.999 176.117 0.036 0.000 1.179 55 I CA 1.445 62.781 61.300 0.061 0.000 1.440 55 I CB -0.143 37.878 38.000 0.035 0.000 1.087 55 I HN 0.370 nan 8.210 nan 0.000 0.440 56 L N 0.366 121.635 121.223 0.077 0.000 3.014 56 L HA 0.210 4.550 4.340 -0.000 0.000 0.263 56 L C -0.015 177.043 176.870 0.313 0.000 1.207 56 L CA -0.216 54.701 54.840 0.129 0.000 1.017 56 L CB 0.251 42.374 42.059 0.107 0.000 1.360 56 L HN 0.155 nan 8.230 nan 0.000 0.560 57 Q N 1.351 121.281 119.800 0.216 0.000 2.437 57 Q HA -0.186 4.154 4.340 -0.000 0.000 0.354 57 Q C -0.170 175.979 176.000 0.247 0.000 1.402 57 Q CA 1.010 56.941 55.803 0.214 0.000 1.020 57 Q CB -1.512 27.336 28.738 0.184 0.000 1.220 57 Q HN 0.511 nan 8.270 nan 0.000 0.368 58 I N 1.191 121.916 120.570 0.258 0.000 2.471 58 I HA 0.048 4.218 4.170 -0.000 0.000 0.286 58 I C 1.330 177.660 176.117 0.355 0.000 1.079 58 I CA -0.006 61.437 61.300 0.239 0.000 1.398 58 I CB 0.494 38.608 38.000 0.190 0.000 1.403 58 I HN 0.197 nan 8.210 nan 0.000 0.530 59 N N 4.089 123.048 118.700 0.432 0.000 2.520 59 N HA -0.012 4.728 4.740 -0.000 0.000 0.273 59 N C 0.978 176.702 175.510 0.357 0.000 1.155 59 N CA -0.033 53.266 53.050 0.415 0.000 0.967 59 N CB 1.183 39.923 38.487 0.422 0.000 1.092 59 N HN 0.709 nan 8.380 nan 0.000 0.457 60 S N 3.219 119.084 115.700 0.275 0.000 2.607 60 S HA -0.018 4.452 4.470 -0.000 0.000 0.224 60 S C 1.618 176.209 174.600 -0.015 0.000 0.969 60 S CA 0.130 58.420 58.200 0.149 0.000 0.927 60 S CB 0.127 63.462 63.200 0.224 0.000 0.772 60 S HN 0.673 nan 8.310 nan 0.000 0.533 61 R N -0.172 120.270 120.500 -0.097 0.000 2.075 61 R HA 0.099 4.439 4.340 -0.000 0.000 0.220 61 R C 1.192 177.120 176.300 -0.619 0.000 1.118 61 R CA 1.225 57.076 56.100 -0.415 0.000 0.986 61 R CB -0.103 29.841 30.300 -0.593 0.000 0.884 61 R HN 0.585 nan 8.270 nan 0.000 0.439 62 W N -1.678 119.394 121.300 -0.380 0.000 2.808 62 W HA 0.215 4.875 4.660 0.000 0.000 0.266 62 W C 1.276 177.289 176.519 -0.844 0.000 1.247 62 W CA -0.549 56.336 57.345 -0.766 0.000 1.440 62 W CB -0.167 28.544 29.460 -1.249 0.000 1.040 62 W HN 0.092 nan 8.180 nan 0.000 0.606 63 W N -0.318 121.085 121.300 0.171 0.000 2.798 63 W HA 0.221 4.881 4.660 -0.000 0.000 0.260 63 W C 0.830 177.369 176.519 0.034 0.000 1.165 63 W CA 0.174 57.573 57.345 0.091 0.000 1.501 63 W CB -0.589 28.915 29.460 0.073 0.000 1.023 63 W HN -0.340 nan 8.180 nan 0.000 0.615 64 c N 0.135 118.857 118.600 0.202 0.000 2.779 64 c HA 0.686 5.256 4.570 -0.000 0.000 0.314 64 c C -0.400 173.678 174.090 -0.019 0.000 1.231 64 c CA -1.286 55.081 56.329 0.063 0.000 1.652 64 c CB 0.904 43.415 42.510 0.002 0.000 2.198 64 c HN 0.229 nan 8.230 nan 0.000 0.483 65 N N 1.002 119.669 118.700 -0.055 0.000 2.425 65 N HA 0.398 5.138 4.740 -0.000 0.000 0.268 65 N C 0.070 175.518 175.510 -0.103 0.000 0.991 65 N CA -0.103 52.907 53.050 -0.068 0.000 0.931 65 N CB 0.940 39.397 38.487 -0.050 0.000 1.130 65 N HN 0.856 nan 8.380 nan 0.000 0.493 66 D N 2.293 122.643 120.400 -0.084 0.000 2.431 66 D HA 0.184 4.823 4.640 -0.000 0.000 0.213 66 D C 1.013 177.302 176.300 -0.017 0.000 1.130 66 D CA 0.067 54.024 54.000 -0.073 0.000 0.834 66 D CB -0.457 40.331 40.800 -0.019 0.000 0.985 66 D HN 0.686 nan 8.370 nan 0.000 0.504 67 G N 2.051 110.835 108.800 -0.026 0.000 2.166 67 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.260 67 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.260 67 G C 0.876 175.771 174.900 -0.009 0.000 0.986 67 G CA 0.715 45.804 45.100 -0.018 0.000 0.683 67 G HN 0.672 nan 8.290 nan 0.000 0.527 68 R N -1.808 118.690 120.500 -0.002 0.000 2.504 68 R HA 0.260 4.600 4.340 -0.000 0.000 0.341 68 R C -0.162 176.132 176.300 -0.010 0.000 0.905 68 R CA 0.303 56.402 56.100 -0.000 0.000 1.133 68 R CB 0.000 30.311 30.300 0.018 0.000 1.704 68 R HN 0.193 nan 8.270 nan 0.000 0.503 69 T N 3.612 118.153 114.554 -0.022 0.000 2.744 69 T HA 0.394 4.744 4.350 -0.000 0.000 0.291 69 T C -2.517 172.130 174.700 -0.088 0.000 0.957 69 T CA -1.431 60.641 62.100 -0.046 0.000 1.002 69 T CB 1.818 70.660 68.868 -0.044 0.000 0.919 69 T HN -0.016 nan 8.240 nan 0.000 0.468 70 P HA 0.290 nan 4.420 nan 0.000 0.268 70 P C 0.966 178.157 177.300 -0.181 0.000 1.205 70 P CA 0.427 63.460 63.100 -0.113 0.000 0.771 70 P CB 0.336 31.982 31.700 -0.090 0.000 0.858 71 G N 1.610 110.299 108.800 -0.185 0.000 2.198 71 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.260 71 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.260 71 G C 0.462 175.155 174.900 -0.345 0.000 1.025 71 G CA 0.257 45.199 45.100 -0.263 0.000 0.769 71 G HN 0.756 nan 8.290 nan 0.000 0.507 72 S N -0.745 114.803 115.700 -0.252 0.000 2.552 72 S HA 0.409 4.879 4.470 -0.000 0.000 0.289 72 S C 1.695 176.160 174.600 -0.226 0.000 1.304 72 S CA 0.541 58.596 58.200 -0.242 0.000 1.063 72 S CB 0.498 63.611 63.200 -0.146 0.000 0.848 72 S HN 0.447 nan 8.310 nan 0.000 0.499 73 R N 2.504 122.862 120.500 -0.237 0.000 2.276 73 R HA 0.145 4.485 4.340 -0.000 0.000 0.195 73 R C 0.287 176.533 176.300 -0.089 0.000 0.908 73 R CA 0.318 56.322 56.100 -0.160 0.000 1.083 73 R CB -0.808 29.392 30.300 -0.167 0.000 1.182 73 R HN 0.821 nan 8.270 nan 0.000 0.608 74 N N 1.603 120.254 118.700 -0.081 0.000 2.714 74 N HA -0.166 4.574 4.740 -0.000 0.000 0.253 74 N C 0.393 175.930 175.510 0.045 0.000 1.024 74 N CA 0.152 53.199 53.050 -0.005 0.000 0.726 74 N CB -1.289 37.189 38.487 -0.014 0.000 0.908 74 N HN 0.257 nan 8.380 nan 0.000 0.542 75 L N -1.547 119.712 121.223 0.060 0.000 2.353 75 L HA -0.152 4.188 4.340 -0.000 0.000 0.220 75 L C 1.944 178.952 176.870 0.229 0.000 1.133 75 L CA 1.099 56.020 54.840 0.135 0.000 0.798 75 L CB -0.232 41.894 42.059 0.111 0.000 0.922 75 L HN 0.506 nan 8.230 nan 0.000 0.445 76 c N -0.600 118.159 118.600 0.265 0.000 2.697 76 c HA 0.096 4.666 4.570 -0.000 0.000 0.267 76 c C 1.337 175.493 174.090 0.110 0.000 1.278 76 c CA -0.660 55.790 56.329 0.201 0.000 1.708 76 c CB -1.452 41.186 42.510 0.212 0.000 1.860 76 c HN 0.626 nan 8.230 nan 0.000 0.589 77 N N 1.091 119.845 118.700 0.088 0.000 2.650 77 N HA -0.232 4.508 4.740 -0.000 0.000 0.272 77 N C -0.939 174.591 175.510 0.033 0.000 1.058 77 N CA 0.839 53.918 53.050 0.047 0.000 0.765 77 N CB -0.772 37.739 38.487 0.041 0.000 0.902 77 N HN 0.583 nan 8.380 nan 0.000 0.551 78 I N 1.373 121.959 120.570 0.026 0.000 2.785 78 I HA 0.438 4.607 4.170 -0.000 0.000 0.293 78 I C -2.491 173.612 176.117 -0.022 0.000 1.446 78 I CA -1.590 59.713 61.300 0.006 0.000 1.028 78 I CB 2.303 40.311 38.000 0.014 0.000 1.349 78 I HN -0.038 nan 8.210 nan 0.000 0.438 79 P HA 0.152 nan 4.420 nan 0.000 0.276 79 P C 0.607 177.823 177.300 -0.140 0.000 1.230 79 P CA -0.002 63.049 63.100 -0.082 0.000 0.776 79 P CB 0.941 32.605 31.700 -0.061 0.000 0.888 80 c N 1.984 120.422 118.600 -0.270 0.000 2.413 80 c HA -0.142 4.428 4.570 -0.000 0.000 0.277 80 c C 2.995 176.846 174.090 -0.399 0.000 1.265 80 c CA 1.860 57.878 56.329 -0.518 0.000 1.752 80 c CB -1.882 39.872 42.510 -1.260 0.000 1.998 80 c HN 0.719 nan 8.230 nan 0.000 0.489 81 S N 1.834 117.381 115.700 -0.255 0.000 2.419 81 S HA -0.113 4.357 4.470 -0.000 0.000 0.235 81 S C 1.788 176.371 174.600 -0.028 0.000 1.019 81 S CA 1.376 59.529 58.200 -0.079 0.000 0.982 81 S CB -0.467 62.714 63.200 -0.033 0.000 0.789 81 S HN 0.663 nan 8.310 nan 0.000 0.490 82 A N 0.993 123.785 122.820 -0.046 0.000 2.209 82 A HA 0.395 4.715 4.320 -0.000 0.000 0.212 82 A C 1.805 179.390 177.584 0.001 0.000 1.158 82 A CA 0.428 52.456 52.037 -0.014 0.000 0.742 82 A CB -0.534 18.455 19.000 -0.018 0.000 0.790 82 A HN 0.586 nan 8.150 nan 0.000 0.472 83 L N -0.706 120.518 121.223 0.003 0.000 2.685 83 L HA 0.250 4.589 4.340 -0.000 0.000 0.233 83 L C 0.642 177.562 176.870 0.083 0.000 1.173 83 L CA 0.032 54.896 54.840 0.039 0.000 0.961 83 L CB 0.062 42.153 42.059 0.054 0.000 1.217 83 L HN 0.304 nan 8.230 nan 0.000 0.478 84 L N -1.569 119.703 121.223 0.082 0.000 2.959 84 L HA 0.219 4.559 4.340 -0.000 0.000 0.259 84 L C 1.062 177.981 176.870 0.081 0.000 1.185 84 L CA -0.048 54.854 54.840 0.104 0.000 0.998 84 L CB 0.621 42.756 42.059 0.126 0.000 1.337 84 L HN 0.087 nan 8.230 nan 0.000 0.555 85 S N -0.764 114.975 115.700 0.066 0.000 2.593 85 S HA 0.117 4.587 4.470 -0.000 0.000 0.269 85 S C 1.365 176.015 174.600 0.084 0.000 1.334 85 S CA -0.294 57.941 58.200 0.060 0.000 1.015 85 S CB 1.382 64.609 63.200 0.045 0.000 0.912 85 S HN 0.208 nan 8.310 nan 0.000 0.541 86 S N 1.534 117.276 115.700 0.069 0.000 2.555 86 S HA 0.025 4.495 4.470 -0.000 0.000 0.230 86 S C 0.313 174.998 174.600 0.142 0.000 0.978 86 S CA 0.241 58.486 58.200 0.075 0.000 0.934 86 S CB -0.236 62.961 63.200 -0.005 0.000 0.766 86 S HN 0.757 nan 8.310 nan 0.000 0.533 87 D N 1.494 121.961 120.400 0.112 0.000 2.280 87 D HA 0.162 4.801 4.640 -0.000 0.000 0.236 87 D C 1.006 177.342 176.300 0.060 0.000 1.082 87 D CA -0.485 53.583 54.000 0.112 0.000 0.834 87 D CB 0.944 41.790 40.800 0.075 0.000 1.100 87 D HN 0.265 nan 8.370 nan 0.000 0.486 88 I N 0.992 121.556 120.570 -0.010 0.000 3.564 88 I HA -0.037 4.133 4.170 -0.000 0.000 0.294 88 I C 1.275 177.213 176.117 -0.297 0.000 1.289 88 I CA -0.123 61.069 61.300 -0.179 0.000 1.325 88 I CB -0.214 37.578 38.000 -0.347 0.000 1.039 88 I HN 0.116 nan 8.210 nan 0.000 0.474 89 T N 2.218 116.640 114.554 -0.220 0.000 2.592 89 T HA -0.298 4.052 4.350 -0.000 0.000 0.267 89 T C 2.159 176.794 174.700 -0.109 0.000 1.060 89 T CA 2.468 64.485 62.100 -0.138 0.000 1.167 89 T CB -0.390 68.520 68.868 0.069 0.000 0.863 89 T HN 0.665 nan 8.240 nan 0.000 0.431 90 A N 1.079 123.863 122.820 -0.060 0.000 1.883 90 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 90 A C 2.648 180.196 177.584 -0.060 0.000 1.186 90 A CA 2.183 54.195 52.037 -0.041 0.000 0.624 90 A CB -0.947 18.044 19.000 -0.015 0.000 0.822 90 A HN 0.458 nan 8.150 nan 0.000 0.444 91 S N -0.561 115.094 115.700 -0.075 0.000 2.368 91 S HA -0.119 4.351 4.470 -0.000 0.000 0.225 91 S C 1.899 176.420 174.600 -0.131 0.000 1.030 91 S CA 1.384 59.544 58.200 -0.068 0.000 0.999 91 S CB -0.434 62.731 63.200 -0.057 0.000 0.844 91 S HN 0.349 nan 8.310 nan 0.000 0.459 92 V N 2.987 122.762 119.914 -0.233 0.000 2.295 92 V HA -0.175 3.945 4.120 -0.000 0.000 0.246 92 V C 2.182 178.114 176.094 -0.270 0.000 1.049 92 V CA 1.536 63.641 62.300 -0.324 0.000 1.024 92 V CB -0.777 30.788 31.823 -0.431 0.000 0.648 92 V HN 0.429 nan 8.190 nan 0.000 0.447 93 N N -0.423 118.172 118.700 -0.175 0.000 2.104 93 N HA -0.202 4.538 4.740 -0.000 0.000 0.190 93 N C 1.899 177.348 175.510 -0.101 0.000 1.024 93 N CA 1.886 54.860 53.050 -0.126 0.000 0.853 93 N CB -0.834 37.617 38.487 -0.059 0.000 1.008 93 N HN 0.573 nan 8.380 nan 0.000 0.424 94 c N 1.022 119.579 118.600 -0.072 0.000 2.440 94 c HA 0.169 4.738 4.570 -0.000 0.000 0.278 94 c C 2.764 176.798 174.090 -0.094 0.000 1.295 94 c CA 0.891 57.191 56.329 -0.048 0.000 1.738 94 c CB -1.223 41.283 42.510 -0.007 0.000 1.987 94 c HN 0.457 nan 8.230 nan 0.000 0.492 95 A N 0.315 123.100 122.820 -0.058 0.000 1.933 95 A HA -0.164 4.155 4.320 -0.000 0.000 0.218 95 A C 2.203 179.808 177.584 0.035 0.000 1.175 95 A CA 1.710 53.809 52.037 0.104 0.000 0.628 95 A CB -0.556 18.465 19.000 0.036 0.000 0.814 95 A HN 0.761 nan 8.150 nan 0.000 0.444 96 K N -0.225 120.055 120.400 -0.200 0.000 2.211 96 K HA -0.100 4.219 4.320 -0.000 0.000 0.203 96 K C 1.915 178.543 176.600 0.047 0.000 1.050 96 K CA 1.426 57.567 56.287 -0.243 0.000 0.945 96 K CB -0.088 32.096 32.500 -0.526 0.000 0.732 96 K HN 0.458 nan 8.250 nan 0.000 0.451 97 K N 0.564 120.958 120.400 -0.009 0.000 2.076 97 K HA 0.018 4.338 4.320 -0.000 0.000 0.204 97 K C 2.068 178.629 176.600 -0.064 0.000 1.051 97 K CA 0.831 57.135 56.287 0.028 0.000 0.949 97 K CB -0.011 32.521 32.500 0.053 0.000 0.726 97 K HN 0.049 nan 8.250 nan 0.000 0.443 98 I N 0.824 121.194 120.570 -0.334 0.000 2.208 98 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 98 I C 2.278 178.225 176.117 -0.285 0.000 1.097 98 I CA 0.961 61.813 61.300 -0.746 0.000 1.363 98 I CB -0.220 37.059 38.000 -1.201 0.000 1.051 98 I HN -0.034 nan 8.210 nan 0.000 0.413 99 V N -0.110 119.822 119.914 0.030 0.000 3.078 99 V HA -0.158 3.962 4.120 -0.000 0.000 0.265 99 V C 1.736 177.930 176.094 0.166 0.000 1.122 99 V CA 1.821 64.226 62.300 0.175 0.000 1.141 99 V CB -0.165 31.922 31.823 0.441 0.000 0.735 99 V HN 0.366 nan 8.190 nan 0.000 0.498 100 S N -0.707 115.078 115.700 0.141 0.000 2.572 100 S HA 0.075 4.545 4.470 -0.000 0.000 0.228 100 S C 1.157 175.819 174.600 0.104 0.000 0.963 100 S CA 0.305 58.586 58.200 0.134 0.000 0.939 100 S CB 0.199 63.490 63.200 0.152 0.000 0.804 100 S HN 0.697 nan 8.310 nan 0.000 0.480 101 D N 1.504 121.958 120.400 0.091 0.000 2.347 101 D HA 0.111 4.751 4.640 -0.000 0.000 0.215 101 D C 1.484 177.824 176.300 0.066 0.000 0.976 101 D CA 1.140 55.212 54.000 0.121 0.000 0.884 101 D CB -0.040 40.889 40.800 0.215 0.000 0.915 101 D HN 0.466 nan 8.370 nan 0.000 0.526 102 G N 0.054 108.885 108.800 0.052 0.000 2.205 102 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.180 102 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.180 102 G C 0.675 175.593 174.900 0.029 0.000 1.004 102 G CA 0.109 45.230 45.100 0.036 0.000 0.670 102 G HN 0.407 nan 8.290 nan 0.000 0.496 103 N N -0.084 118.630 118.700 0.024 0.000 2.160 103 N HA 0.399 5.139 4.740 -0.000 0.000 0.226 103 N C 1.418 176.951 175.510 0.040 0.000 1.256 103 N CA 0.827 53.891 53.050 0.024 0.000 0.890 103 N CB 0.781 39.262 38.487 -0.011 0.000 1.116 103 N HN 1.111 nan 8.380 nan 0.000 0.517 104 G N 1.780 110.618 108.800 0.063 0.000 2.574 104 G HA2 -0.353 3.606 3.960 -0.000 0.000 0.282 104 G HA3 -0.353 3.606 3.960 -0.000 0.000 0.282 104 G C 0.557 175.363 174.900 -0.156 0.000 1.257 104 G CA 0.206 45.368 45.100 0.104 0.000 0.956 104 G HN 0.222 nan 8.290 nan 0.000 0.560 105 M N 1.418 120.650 119.600 -0.615 0.000 2.659 105 M HA 0.028 4.507 4.480 -0.000 0.000 0.243 105 M C 1.984 178.038 176.300 -0.410 0.000 1.111 105 M CA 0.426 55.173 55.300 -0.922 0.000 1.070 105 M CB -0.381 30.740 32.600 -2.466 0.000 1.525 105 M HN 0.471 nan 8.290 nan 0.000 0.517 106 N N 1.089 119.734 118.700 -0.092 0.000 2.519 106 N HA -0.089 4.651 4.740 -0.000 0.000 0.186 106 N C 1.621 177.178 175.510 0.078 0.000 1.062 106 N CA 1.039 54.214 53.050 0.207 0.000 0.910 106 N CB 0.012 38.611 38.487 0.187 0.000 0.958 106 N HN 0.375 nan 8.380 nan 0.000 0.445 107 A N 0.343 123.102 122.820 -0.103 0.000 2.019 107 A HA -0.114 4.205 4.320 -0.000 0.000 0.219 107 A C 0.754 178.144 177.584 -0.323 0.000 1.164 107 A CA 0.561 52.417 52.037 -0.301 0.000 0.644 107 A CB -0.242 18.370 19.000 -0.646 0.000 0.805 107 A HN 0.288 nan 8.150 nan 0.000 0.449 108 W N 0.401 121.675 121.300 -0.044 0.000 2.342 108 W HA 0.359 5.019 4.660 -0.000 0.000 0.310 108 W C 0.772 177.357 176.519 0.109 0.000 1.128 108 W CA -0.789 56.567 57.345 0.018 0.000 1.322 108 W CB 0.963 30.405 29.460 -0.030 0.000 1.251 108 W HN 0.016 nan 8.180 nan 0.000 0.439 109 V N 3.996 124.044 119.914 0.223 0.000 2.287 109 V HA -0.343 3.777 4.120 -0.000 0.000 0.248 109 V C 2.298 178.482 176.094 0.151 0.000 1.053 109 V CA 2.708 65.101 62.300 0.155 0.000 1.027 109 V CB -1.130 30.753 31.823 0.100 0.000 0.646 109 V HN 0.710 nan 8.190 nan 0.000 0.447 110 A N -1.188 121.744 122.820 0.185 0.000 1.969 110 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 110 A C 1.942 179.588 177.584 0.103 0.000 1.169 110 A CA 1.778 53.889 52.037 0.124 0.000 0.635 110 A CB -0.840 18.260 19.000 0.167 0.000 0.810 110 A HN 0.751 nan 8.150 nan 0.000 0.445 111 W N 0.841 122.155 121.300 0.024 0.000 2.381 111 W HA -0.137 4.523 4.660 -0.000 0.000 0.301 111 W C 2.315 178.807 176.519 -0.046 0.000 1.205 111 W CA 1.814 59.131 57.345 -0.047 0.000 1.285 111 W CB -0.119 29.296 29.460 -0.076 0.000 1.133 111 W HN 0.227 nan 8.180 nan 0.000 0.521 112 R N -0.121 120.428 120.500 0.081 0.000 2.081 112 R HA -0.152 4.188 4.340 -0.000 0.000 0.235 112 R C 1.710 177.865 176.300 -0.242 0.000 1.131 112 R CA 1.641 57.664 56.100 -0.128 0.000 0.960 112 R CB -0.774 29.571 30.300 0.075 0.000 0.856 112 R HN 0.239 nan 8.270 nan 0.000 0.436 113 N N -0.045 118.555 118.700 -0.167 0.000 2.416 113 N HA -0.029 4.711 4.740 -0.000 0.000 0.177 113 N C 1.190 176.520 175.510 -0.299 0.000 1.036 113 N CA 0.779 53.713 53.050 -0.194 0.000 0.901 113 N CB 0.266 38.675 38.487 -0.130 0.000 0.976 113 N HN 0.142 nan 8.380 nan 0.000 0.444 114 R N -1.195 119.066 120.500 -0.398 0.000 2.517 114 R HA 0.335 4.675 4.340 -0.000 0.000 0.265 114 R C 0.993 177.029 176.300 -0.439 0.000 0.921 114 R CA 0.053 55.807 56.100 -0.576 0.000 1.054 114 R CB -0.097 29.475 30.300 -1.214 0.000 1.340 114 R HN 0.183 nan 8.270 nan 0.000 0.551 115 c N 0.496 118.816 118.600 -0.468 0.000 2.426 115 c HA 0.266 4.836 4.570 -0.000 0.000 0.436 115 c C 1.184 174.895 174.090 -0.632 0.000 1.380 115 c CA -0.494 55.568 56.329 -0.446 0.000 2.446 115 c CB 0.358 42.599 42.510 -0.449 0.000 2.794 115 c HN 0.239 nan 8.230 nan 0.000 0.559 116 K N 1.366 121.056 120.400 -1.184 0.000 2.511 116 K HA 0.284 4.604 4.320 -0.000 0.000 0.280 116 K C 1.143 177.483 176.600 -0.434 0.000 1.008 116 K CA 1.313 56.965 56.287 -1.059 0.000 1.050 116 K CB -0.176 31.570 32.500 -1.257 0.000 0.889 116 K HN 0.692 nan 8.250 nan 0.000 0.484 117 G N 2.439 111.103 108.800 -0.227 0.000 2.162 117 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.260 117 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.260 117 G C 0.169 175.022 174.900 -0.078 0.000 0.976 117 G CA 0.834 45.867 45.100 -0.112 0.000 0.655 117 G HN 0.886 nan 8.290 nan 0.000 0.533 118 T N -2.836 111.673 114.554 -0.075 0.000 2.919 118 T HA 0.571 4.921 4.350 -0.000 0.000 0.282 118 T C -0.200 174.524 174.700 0.039 0.000 1.020 118 T CA 0.225 62.314 62.100 -0.017 0.000 0.994 118 T CB 2.089 70.955 68.868 -0.005 0.000 1.180 118 T HN 0.097 nan 8.240 nan 0.000 0.566 119 D N 1.140 121.575 120.400 0.058 0.000 2.558 119 D HA 0.169 4.808 4.640 -0.000 0.000 0.221 119 D C 1.603 177.986 176.300 0.139 0.000 1.143 119 D CA -0.448 53.596 54.000 0.073 0.000 1.010 119 D CB -0.268 40.554 40.800 0.037 0.000 1.068 119 D HN 0.523 nan 8.370 nan 0.000 0.511 120 V N 1.297 121.326 119.914 0.192 0.000 2.867 120 V HA -0.161 3.958 4.120 -0.000 0.000 0.260 120 V C 1.991 178.262 176.094 0.296 0.000 1.099 120 V CA 1.048 63.542 62.300 0.323 0.000 1.122 120 V CB -0.463 31.526 31.823 0.278 0.000 0.708 120 V HN 0.421 nan 8.190 nan 0.000 0.490 121 Q N 1.320 121.227 119.800 0.178 0.000 2.226 121 Q HA -0.132 4.208 4.340 -0.000 0.000 0.204 121 Q C 2.174 178.233 176.000 0.098 0.000 0.975 121 Q CA 1.963 57.848 55.803 0.137 0.000 0.866 121 Q CB -0.347 28.445 28.738 0.090 0.000 0.915 121 Q HN 0.758 nan 8.270 nan 0.000 0.440 122 A N -0.699 122.148 122.820 0.045 0.000 2.070 122 A HA -0.160 4.160 4.320 -0.000 0.000 0.220 122 A C 1.537 179.006 177.584 -0.191 0.000 1.159 122 A CA 0.906 52.882 52.037 -0.101 0.000 0.656 122 A CB -1.018 17.867 19.000 -0.190 0.000 0.800 122 A HN 0.538 nan 8.150 nan 0.000 0.453 123 W N -0.027 121.324 121.300 0.084 0.000 2.800 123 W HA 0.118 4.778 4.660 -0.000 0.000 0.249 123 W C 1.682 178.244 176.519 0.072 0.000 1.294 123 W CA 0.844 58.247 57.345 0.095 0.000 1.402 123 W CB -0.016 29.520 29.460 0.127 0.000 1.126 123 W HN 0.503 nan 8.180 nan 0.000 0.652 124 I N -2.237 118.457 120.570 0.207 0.000 4.082 124 I HA 0.321 4.491 4.170 -0.000 0.000 0.337 124 I C 1.090 177.248 176.117 0.069 0.000 1.352 124 I CA -0.550 60.832 61.300 0.138 0.000 1.097 124 I CB -0.357 37.724 38.000 0.135 0.000 1.048 124 I HN -0.333 nan 8.210 nan 0.000 0.393 125 R N 2.364 122.885 120.500 0.035 0.000 2.522 125 R HA 0.263 4.603 4.340 -0.000 0.000 0.284 125 R C 1.250 177.547 176.300 -0.005 0.000 1.032 125 R CA 1.537 57.638 56.100 0.002 0.000 1.049 125 R CB 0.254 30.533 30.300 -0.035 0.000 0.956 125 R HN 0.577 nan 8.270 nan 0.000 0.422 126 G N 2.707 111.507 108.800 -0.000 0.000 2.199 126 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.254 126 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.254 126 G C 0.012 174.916 174.900 0.006 0.000 0.982 126 G CA 0.116 45.215 45.100 -0.002 0.000 0.632 126 G HN 0.679 nan 8.290 nan 0.000 0.529 127 c N 1.507 120.116 118.600 0.015 0.000 2.527 127 c HA 0.579 5.149 4.570 -0.000 0.000 0.396 127 c C 1.169 175.270 174.090 0.017 0.000 1.289 127 c CA -0.609 55.731 56.329 0.018 0.000 2.047 127 c CB 0.475 43.002 42.510 0.028 0.000 2.568 127 c HN 0.445 nan 8.230 nan 0.000 0.573 128 R N 3.255 123.763 120.500 0.013 0.000 2.593 128 R HA 0.425 4.765 4.340 -0.000 0.000 0.282 128 R C -0.466 175.843 176.300 0.014 0.000 1.300 128 R CA 0.040 56.147 56.100 0.012 0.000 1.221 128 R CB 0.006 30.311 30.300 0.009 0.000 1.157 128 R HN 0.634 nan 8.270 nan 0.000 0.555 129 L N 0.000 121.234 121.223 0.018 0.000 2.949 129 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 129 L CA 0.000 54.851 54.840 0.019 0.000 0.813 129 L CB 0.000 42.075 42.059 0.027 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502