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 1sg1_1_X DATA FIRST_RESID 2 DATA SEQUENCE ETcSTGLYTH SGEccKAcNL GEGVAQPcGA NQTVcEPcLD NVTFSDVVSA DATA SEQUENCE TEPcKPcTEc LGLQSMSAPc VEADDAVcRc AYGYYQDEET GHcEAcSVcE DATA SEQUENCE VGSGLVFScQ DKQNTVcEEc PEGTYSDEAN HVDPcLPcTV cEDTERQLRE DATA SEQUENCE cTPWADAEcE 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.625 176.600 0.042 0.000 1.382 2 E CA 0.000 56.418 56.400 0.030 0.000 0.976 2 E CB 0.000 29.720 29.700 0.033 0.000 0.812 3 T N 1.646 116.221 114.554 0.034 0.000 2.817 3 T HA 0.181 4.531 4.350 -0.000 0.000 0.293 3 T C 0.059 174.779 174.700 0.033 0.000 0.964 3 T CA -0.266 61.858 62.100 0.040 0.000 1.085 3 T CB 0.847 69.731 68.868 0.027 0.000 0.921 3 T HN 0.642 nan 8.240 nan 0.000 0.502 4 c N 5.276 123.906 118.600 0.049 0.000 2.305 4 c HA 0.196 4.766 4.570 -0.000 0.000 0.378 4 c C 2.078 176.139 174.090 -0.048 0.000 1.047 4 c CA -0.551 55.770 56.329 -0.013 0.000 1.385 4 c CB -2.385 40.102 42.510 -0.038 0.000 1.825 4 c HN 1.036 nan 8.230 nan 0.000 0.508 5 S N 2.670 118.346 115.700 -0.041 0.000 2.626 5 S HA -0.101 4.369 4.470 -0.000 0.000 0.245 5 S C 1.092 175.656 174.600 -0.061 0.000 0.973 5 S CA 1.525 59.702 58.200 -0.038 0.000 0.959 5 S CB -0.399 62.785 63.200 -0.028 0.000 0.762 5 S HN 0.838 nan 8.310 nan 0.000 0.539 6 T N -0.155 114.335 114.554 -0.107 0.000 2.964 6 T HA 0.462 4.811 4.350 -0.000 0.000 0.249 6 T C 1.410 176.017 174.700 -0.154 0.000 1.000 6 T CA 0.273 62.295 62.100 -0.130 0.000 0.992 6 T CB 0.008 68.777 68.868 -0.165 0.000 1.087 6 T HN 0.767 nan 8.240 nan 0.000 0.489 7 G N 1.780 110.455 108.800 -0.209 0.000 2.168 7 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.257 7 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.257 7 G C -0.073 174.684 174.900 -0.238 0.000 0.997 7 G CA 0.232 45.239 45.100 -0.155 0.000 0.708 7 G HN 0.507 nan 8.290 nan 0.000 0.520 8 L N -0.767 120.174 121.223 -0.470 0.000 2.386 8 L HA 0.711 5.051 4.340 -0.000 0.000 0.271 8 L C -0.478 176.024 176.870 -0.614 0.000 0.993 8 L CA -1.335 53.294 54.840 -0.352 0.000 0.819 8 L CB 1.760 43.719 42.059 -0.168 0.000 1.294 8 L HN 0.096 nan 8.230 nan 0.000 0.414 9 Y N 0.348 120.660 120.300 0.020 0.000 2.485 9 Y HA 0.430 4.980 4.550 -0.000 0.000 0.345 9 Y C 0.590 176.515 175.900 0.042 0.000 0.998 9 Y CA -0.563 57.553 58.100 0.027 0.000 1.059 9 Y CB 2.265 40.743 38.460 0.030 0.000 1.234 9 Y HN 0.413 nan 8.280 nan 0.000 0.461 10 T N -0.396 114.268 114.554 0.185 0.000 2.788 10 T HA 0.099 4.449 4.350 -0.000 0.000 0.280 10 T C 1.087 175.915 174.700 0.213 0.000 0.984 10 T CA -0.164 62.006 62.100 0.118 0.000 0.972 10 T CB 0.320 69.222 68.868 0.056 0.000 1.039 10 T HN 0.839 nan 8.240 nan 0.000 0.530 11 H N 0.377 119.477 119.070 0.051 0.000 2.554 11 H HA -0.026 4.530 4.556 -0.000 0.000 0.290 11 H C 1.404 176.751 175.328 0.031 0.000 1.058 11 H CA 0.866 56.936 56.048 0.037 0.000 1.224 11 H CB 0.216 29.992 29.762 0.023 0.000 1.359 11 H HN 0.457 nan 8.280 nan 0.000 0.589 12 S N -1.664 114.128 115.700 0.155 0.000 2.855 12 S HA 0.335 4.805 4.470 -0.000 0.000 0.249 12 S C 1.262 175.905 174.600 0.071 0.000 1.033 12 S CA 0.022 58.275 58.200 0.088 0.000 1.038 12 S CB 0.893 64.135 63.200 0.071 0.000 0.960 12 S HN 0.508 nan 8.310 nan 0.000 0.548 13 G N 0.601 109.459 108.800 0.096 0.000 2.157 13 G HA2 -0.221 3.738 3.960 -0.000 0.000 0.248 13 G HA3 -0.221 3.738 3.960 -0.000 0.000 0.248 13 G C -0.348 174.671 174.900 0.199 0.000 0.979 13 G CA -0.079 45.071 45.100 0.085 0.000 0.650 13 G HN 0.562 nan 8.290 nan 0.000 0.529 14 E N -0.211 120.102 120.200 0.189 0.000 2.283 14 E HA 0.486 4.836 4.350 -0.000 0.000 0.278 14 E C 0.608 177.307 176.600 0.166 0.000 1.027 14 E CA -0.400 56.093 56.400 0.154 0.000 0.843 14 E CB 1.242 30.988 29.700 0.077 0.000 1.062 14 E HN 0.396 nan 8.360 nan 0.000 0.401 15 c N 5.649 124.305 118.600 0.093 0.000 2.610 15 c HA 0.138 4.707 4.570 -0.000 0.000 0.382 15 c C 0.444 174.461 174.090 -0.122 0.000 1.287 15 c CA -0.844 55.404 56.329 -0.136 0.000 1.640 15 c CB -1.814 40.632 42.510 -0.108 0.000 2.335 15 c HN 0.717 nan 8.230 nan 0.000 0.577 16 c N 6.925 125.432 118.600 -0.154 0.000 2.431 16 c HA 0.024 4.594 4.570 -0.000 0.000 0.397 16 c C 1.018 175.054 174.090 -0.091 0.000 1.436 16 c CA 0.296 56.565 56.329 -0.100 0.000 1.596 16 c CB -0.865 41.581 42.510 -0.106 0.000 2.550 16 c HN 0.805 nan 8.230 nan 0.000 0.596 17 K N 1.721 122.085 120.400 -0.060 0.000 2.168 17 K HA 0.550 4.870 4.320 -0.000 0.000 0.258 17 K C 0.110 176.678 176.600 -0.052 0.000 1.010 17 K CA -0.161 56.096 56.287 -0.050 0.000 0.929 17 K CB 0.609 33.088 32.500 -0.035 0.000 0.998 17 K HN 0.816 nan 8.250 nan 0.000 0.479 18 A N 1.017 123.810 122.820 -0.046 0.000 2.340 18 A HA 0.350 4.669 4.320 -0.000 0.000 0.331 18 A C -0.725 176.838 177.584 -0.035 0.000 1.140 18 A CA -0.765 51.246 52.037 -0.044 0.000 0.801 18 A CB 0.773 19.747 19.000 -0.043 0.000 1.234 18 A HN 0.807 nan 8.150 nan 0.000 0.469 19 c N 3.144 121.722 118.600 -0.036 0.000 2.416 19 c HA 0.225 4.795 4.570 -0.000 0.000 0.355 19 c C 1.334 175.407 174.090 -0.029 0.000 1.211 19 c CA -0.835 55.474 56.329 -0.033 0.000 1.699 19 c CB -2.074 40.413 42.510 -0.039 0.000 2.310 19 c HN 1.025 nan 8.230 nan 0.000 0.539 20 N N 2.079 120.766 118.700 -0.021 0.000 2.240 20 N HA 0.077 4.817 4.740 -0.000 0.000 0.245 20 N C -0.321 175.182 175.510 -0.011 0.000 1.311 20 N CA -0.873 52.168 53.050 -0.015 0.000 0.873 20 N CB 0.184 38.665 38.487 -0.010 0.000 1.049 20 N HN 0.353 nan 8.380 nan 0.000 0.466 21 L N -0.012 121.211 121.223 -0.001 0.000 2.410 21 L HA 0.185 4.525 4.340 -0.000 0.000 0.273 21 L C 1.273 178.150 176.870 0.013 0.000 1.144 21 L CA 1.495 56.340 54.840 0.010 0.000 0.863 21 L CB -0.035 42.034 42.059 0.017 0.000 1.140 21 L HN 0.925 nan 8.230 nan 0.000 0.463 22 G N 2.744 111.556 108.800 0.019 0.000 2.175 22 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.244 22 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.244 22 G C 0.286 175.187 174.900 0.001 0.000 0.982 22 G CA 0.041 45.154 45.100 0.023 0.000 0.641 22 G HN 0.529 nan 8.290 nan 0.000 0.527 23 E N -0.145 120.046 120.200 -0.015 0.000 2.248 23 E HA 0.562 4.912 4.350 -0.000 0.000 0.267 23 E C 0.426 176.999 176.600 -0.046 0.000 0.877 23 E CA -0.249 56.135 56.400 -0.026 0.000 0.759 23 E CB 1.816 31.503 29.700 -0.020 0.000 1.182 23 E HN 0.353 nan 8.360 nan 0.000 0.418 24 G N 0.654 109.422 108.800 -0.055 0.000 2.601 24 G HA2 0.442 4.402 3.960 -0.000 0.000 0.317 24 G HA3 0.442 4.402 3.960 -0.000 0.000 0.317 24 G C -0.688 174.179 174.900 -0.055 0.000 1.246 24 G CA -0.468 44.590 45.100 -0.070 0.000 1.012 24 G HN 0.304 nan 8.290 nan 0.000 0.494 25 V N 1.492 121.372 119.914 -0.057 0.000 2.368 25 V HA 0.387 4.507 4.120 -0.000 0.000 0.266 25 V C 1.303 177.371 176.094 -0.043 0.000 1.045 25 V CA 0.180 62.452 62.300 -0.047 0.000 0.899 25 V CB 0.345 32.140 31.823 -0.047 0.000 1.006 25 V HN 0.971 nan 8.190 nan 0.000 0.470 26 A N 4.176 126.974 122.820 -0.037 0.000 1.855 26 A HA -0.075 4.245 4.320 -0.000 0.000 0.215 26 A C 1.096 178.661 177.584 -0.031 0.000 1.191 26 A CA 1.131 53.149 52.037 -0.032 0.000 0.613 26 A CB -0.002 18.982 19.000 -0.027 0.000 0.829 26 A HN 0.728 nan 8.150 nan 0.000 0.442 27 Q N -0.142 119.638 119.800 -0.032 0.000 2.274 27 Q HA 0.350 4.689 4.340 -0.000 0.000 0.268 27 Q C -3.003 172.975 176.000 -0.037 0.000 1.015 27 Q CA -2.484 53.299 55.803 -0.032 0.000 0.775 27 Q CB 2.410 31.130 28.738 -0.031 0.000 1.256 27 Q HN 0.209 nan 8.270 nan 0.000 0.442 28 P HA -0.036 nan 4.420 nan 0.000 0.262 28 P C 0.136 177.407 177.300 -0.048 0.000 1.182 28 P CA 0.008 63.086 63.100 -0.037 0.000 0.761 28 P CB 0.182 31.865 31.700 -0.028 0.000 0.795 29 c N 2.593 121.162 118.600 -0.050 0.000 2.638 29 c HA 0.597 5.167 4.570 -0.000 0.000 0.410 29 c C 1.262 175.306 174.090 -0.078 0.000 1.404 29 c CA 0.599 56.889 56.329 -0.064 0.000 1.651 29 c CB -1.008 41.469 42.510 -0.055 0.000 2.495 29 c HN 0.764 nan 8.230 nan 0.000 0.606 30 G N 2.691 111.396 108.800 -0.158 0.000 3.009 30 G HA2 0.500 4.460 3.960 -0.000 0.000 0.183 30 G HA3 0.500 4.460 3.960 -0.000 0.000 0.183 30 G C 1.184 175.647 174.900 -0.728 0.000 1.613 30 G CA 0.233 45.149 45.100 -0.305 0.000 0.910 30 G HN 1.129 nan 8.290 nan 0.000 0.785 31 A N 0.099 122.457 122.820 -0.770 0.000 2.019 31 A HA 0.154 4.474 4.320 -0.000 0.000 0.219 31 A C 1.142 178.575 177.584 -0.253 0.000 1.164 31 A CA 1.136 52.808 52.037 -0.608 0.000 0.644 31 A CB -0.484 18.372 19.000 -0.240 0.000 0.805 31 A HN 0.431 nan 8.150 nan 0.000 0.449 32 N N -2.049 116.540 118.700 -0.186 0.000 2.701 32 N HA 0.170 4.910 4.740 -0.000 0.000 0.290 32 N C 0.103 175.569 175.510 -0.075 0.000 1.338 32 N CA -0.799 52.194 53.050 -0.094 0.000 0.799 32 N CB 0.470 38.917 38.487 -0.066 0.000 1.491 32 N HN -0.001 nan 8.380 nan 0.000 0.540 33 Q N 0.736 120.509 119.800 -0.045 0.000 1.861 33 Q HA -0.090 4.250 4.340 -0.000 0.000 0.242 33 Q C -0.180 175.794 176.000 -0.044 0.000 1.025 33 Q CA 1.720 57.501 55.803 -0.036 0.000 0.886 33 Q CB -0.463 28.259 28.738 -0.027 0.000 0.969 33 Q HN 0.770 nan 8.270 nan 0.000 0.418 34 T N -1.493 113.037 114.554 -0.041 0.000 3.588 34 T HA 0.206 4.556 4.350 -0.000 0.000 0.428 34 T C -1.681 172.998 174.700 -0.036 0.000 1.584 34 T CA -0.411 61.664 62.100 -0.042 0.000 1.128 34 T CB 0.964 69.807 68.868 -0.043 0.000 1.488 34 T HN 0.171 nan 8.240 nan 0.000 0.460 35 V N 3.419 123.312 119.914 -0.035 0.000 2.334 35 V HA 0.644 4.763 4.120 -0.000 0.000 0.281 35 V C -0.387 175.689 176.094 -0.031 0.000 1.016 35 V CA -0.234 62.047 62.300 -0.030 0.000 0.832 35 V CB -0.046 31.760 31.823 -0.028 0.000 0.999 35 V HN 1.147 nan 8.190 nan 0.000 0.439 36 c N 6.639 125.222 118.600 -0.028 0.000 2.329 36 c HA 0.756 5.326 4.570 -0.000 0.000 0.329 36 c C -0.075 174.001 174.090 -0.024 0.000 1.275 36 c CA -0.651 55.661 56.329 -0.028 0.000 1.726 36 c CB 0.456 42.949 42.510 -0.028 0.000 2.291 36 c HN 0.979 nan 8.230 nan 0.000 0.514 37 E N 2.734 122.918 120.200 -0.025 0.000 2.266 37 E HA 0.576 4.926 4.350 -0.000 0.000 0.268 37 E C -3.093 173.495 176.600 -0.021 0.000 0.879 37 E CA -1.960 54.427 56.400 -0.020 0.000 0.762 37 E CB 1.548 31.237 29.700 -0.019 0.000 1.199 37 E HN 0.261 nan 8.360 nan 0.000 0.422 38 P HA -0.009 nan 4.420 nan 0.000 0.267 38 P C -0.513 176.781 177.300 -0.009 0.000 1.200 38 P CA -0.242 62.852 63.100 -0.009 0.000 0.772 38 P CB 0.474 32.172 31.700 -0.003 0.000 0.855 39 c N 2.382 120.978 118.600 -0.006 0.000 2.580 39 c HA 0.320 4.890 4.570 -0.000 0.000 0.371 39 c C 0.599 174.699 174.090 0.017 0.000 1.308 39 c CA -0.104 56.224 56.329 -0.001 0.000 2.428 39 c CB -0.446 42.065 42.510 0.003 0.000 2.529 39 c HN 0.468 nan 8.230 nan 0.000 0.657 40 L N 2.731 123.968 121.223 0.024 0.000 2.257 40 L HA 0.248 4.588 4.340 -0.000 0.000 0.290 40 L C 0.438 177.335 176.870 0.045 0.000 1.044 40 L CA 0.443 55.300 54.840 0.028 0.000 0.810 40 L CB 0.157 42.229 42.059 0.022 0.000 1.193 40 L HN 0.670 nan 8.230 nan 0.000 0.425 41 D N 3.902 124.324 120.400 0.038 0.000 2.533 41 D HA -0.144 4.495 4.640 -0.000 0.000 0.236 41 D C 0.896 177.217 176.300 0.035 0.000 1.137 41 D CA 0.768 54.791 54.000 0.038 0.000 0.867 41 D CB 0.518 41.333 40.800 0.025 0.000 1.170 41 D HN 0.773 nan 8.370 nan 0.000 0.474 42 N N 2.237 120.960 118.700 0.038 0.000 2.972 42 N HA -0.230 4.510 4.740 -0.000 0.000 0.225 42 N C 0.320 175.857 175.510 0.044 0.000 0.883 42 N CA 1.660 54.727 53.050 0.030 0.000 1.010 42 N CB -0.879 37.619 38.487 0.018 0.000 1.052 42 N HN 0.263 nan 8.380 nan 0.000 0.598 43 V N -1.675 118.275 119.914 0.059 0.000 3.090 43 V HA 0.335 4.455 4.120 -0.000 0.000 0.237 43 V C 0.800 176.955 176.094 0.102 0.000 1.209 43 V CA 1.433 63.771 62.300 0.063 0.000 1.209 43 V CB 0.822 32.669 31.823 0.040 0.000 0.971 43 V HN 0.596 nan 8.190 nan 0.000 0.477 44 T N -0.162 114.462 114.554 0.116 0.000 2.916 44 T HA 0.715 5.065 4.350 -0.000 0.000 0.305 44 T C -1.053 173.759 174.700 0.186 0.000 1.119 44 T CA -0.550 61.625 62.100 0.125 0.000 1.008 44 T CB 2.473 71.345 68.868 0.007 0.000 1.129 44 T HN 0.292 nan 8.240 nan 0.000 0.480 45 F N -1.134 118.813 119.950 -0.005 0.000 2.643 45 F HA 0.888 5.415 4.527 -0.000 0.000 0.314 45 F C -0.632 175.165 175.800 -0.006 0.000 1.096 45 F CA -1.082 56.915 58.000 -0.005 0.000 0.953 45 F CB 1.932 40.929 39.000 -0.005 0.000 1.345 45 F HN 0.723 nan 8.300 nan 0.000 0.468 46 S N 1.001 116.653 115.700 -0.080 0.000 2.673 46 S HA 0.243 4.713 4.470 -0.000 0.000 0.256 46 S C -0.818 173.811 174.600 0.049 0.000 1.141 46 S CA -0.538 57.579 58.200 -0.138 0.000 1.109 46 S CB 0.353 63.490 63.200 -0.105 0.000 1.101 46 S HN 0.797 nan 8.310 nan 0.000 0.471 47 D N 3.323 123.799 120.400 0.127 0.000 2.342 47 D HA 0.150 4.790 4.640 -0.000 0.000 0.221 47 D C 0.348 176.687 176.300 0.064 0.000 1.101 47 D CA -0.137 53.947 54.000 0.140 0.000 0.837 47 D CB 0.500 41.426 40.800 0.209 0.000 0.938 47 D HN 0.276 nan 8.370 nan 0.000 0.508 48 V N 0.947 120.875 119.914 0.022 0.000 2.638 48 V HA 0.345 4.465 4.120 -0.000 0.000 0.306 48 V C -0.542 175.545 176.094 -0.012 0.000 1.052 48 V CA -1.062 61.240 62.300 0.004 0.000 0.885 48 V CB 2.169 33.988 31.823 -0.006 0.000 0.999 48 V HN 0.106 nan 8.190 nan 0.000 0.424 49 V N 4.156 124.065 119.914 -0.009 0.000 2.313 49 V HA 0.701 4.821 4.120 -0.000 0.000 0.252 49 V C 0.114 176.194 176.094 -0.023 0.000 1.112 49 V CA 0.260 62.550 62.300 -0.016 0.000 0.984 49 V CB 0.198 32.014 31.823 -0.012 0.000 1.157 49 V HN 0.826 nan 8.190 nan 0.000 0.493 50 S N 3.658 119.339 115.700 -0.031 0.000 2.548 50 S HA 0.815 5.285 4.470 -0.000 0.000 0.286 50 S C 0.391 174.965 174.600 -0.043 0.000 1.098 50 S CA 0.015 58.193 58.200 -0.037 0.000 0.930 50 S CB 2.135 65.313 63.200 -0.037 0.000 1.070 50 S HN 1.339 nan 8.310 nan 0.000 0.480 51 A N 2.537 125.329 122.820 -0.048 0.000 2.610 51 A HA 0.472 4.792 4.320 -0.000 0.000 0.286 51 A C 0.993 178.548 177.584 -0.049 0.000 1.306 51 A CA 0.402 52.407 52.037 -0.052 0.000 0.942 51 A CB -0.478 18.484 19.000 -0.064 0.000 1.112 51 A HN 0.873 nan 8.150 nan 0.000 0.527 52 T N -1.996 112.531 114.554 -0.045 0.000 3.191 52 T HA 0.129 4.479 4.350 -0.000 0.000 0.285 52 T C -0.582 174.092 174.700 -0.043 0.000 0.887 52 T CA 0.065 62.141 62.100 -0.040 0.000 0.881 52 T CB 0.019 68.866 68.868 -0.034 0.000 1.217 52 T HN 0.219 nan 8.240 nan 0.000 0.591 53 E N 3.846 124.016 120.200 -0.051 0.000 2.151 53 E HA 0.439 4.789 4.350 -0.000 0.000 0.275 53 E C -2.585 173.968 176.600 -0.078 0.000 0.936 53 E CA -2.196 54.165 56.400 -0.064 0.000 0.777 53 E CB 1.993 31.653 29.700 -0.067 0.000 1.108 53 E HN 0.409 nan 8.360 nan 0.000 0.401 54 P HA 0.233 nan 4.420 nan 0.000 0.281 54 P C -0.226 176.988 177.300 -0.143 0.000 1.281 54 P CA -0.615 62.429 63.100 -0.093 0.000 0.811 54 P CB 0.906 32.560 31.700 -0.075 0.000 1.154 55 c N 1.375 119.890 118.600 -0.141 0.000 2.651 55 c HA 0.159 4.729 4.570 -0.000 0.000 0.410 55 c C 1.169 175.110 174.090 -0.248 0.000 1.372 55 c CA -0.003 56.200 56.329 -0.210 0.000 1.707 55 c CB -1.727 40.702 42.510 -0.135 0.000 2.501 55 c HN 0.400 nan 8.230 nan 0.000 0.598 56 K N 5.355 125.483 120.400 -0.452 0.000 2.118 56 K HA 0.332 4.652 4.320 -0.000 0.000 0.264 56 K C -2.295 174.178 176.600 -0.211 0.000 1.000 56 K CA -1.102 54.967 56.287 -0.363 0.000 0.929 56 K CB 0.505 32.731 32.500 -0.456 0.000 1.021 56 K HN 0.453 nan 8.250 nan 0.000 0.463 57 P HA 0.030 nan 4.420 nan 0.000 0.271 57 P C -0.371 177.108 177.300 0.298 0.000 1.226 57 P CA -0.326 62.841 63.100 0.111 0.000 0.765 57 P CB 0.313 32.051 31.700 0.063 0.000 0.835 58 c N 3.477 122.272 118.600 0.325 0.000 2.611 58 c HA 0.032 4.602 4.570 -0.000 0.000 0.416 58 c C 1.434 175.588 174.090 0.107 0.000 1.366 58 c CA 0.535 57.012 56.329 0.247 0.000 1.761 58 c CB -1.159 41.424 42.510 0.122 0.000 2.619 58 c HN 0.553 nan 8.230 nan 0.000 0.606 59 T N 4.756 119.325 114.554 0.024 0.000 2.902 59 T HA 0.108 4.458 4.350 -0.000 0.000 0.301 59 T C 0.130 174.823 174.700 -0.012 0.000 1.012 59 T CA 0.400 62.502 62.100 0.004 0.000 1.151 59 T CB 0.147 68.992 68.868 -0.039 0.000 0.946 59 T HN 0.671 nan 8.240 nan 0.000 0.542 60 E N 1.257 121.457 120.200 -0.001 0.000 2.191 60 E HA 0.327 4.677 4.350 -0.000 0.000 0.274 60 E C -0.651 175.940 176.600 -0.015 0.000 0.948 60 E CA -0.821 55.575 56.400 -0.007 0.000 0.802 60 E CB 1.183 30.884 29.700 0.002 0.000 1.137 60 E HN 0.545 nan 8.360 nan 0.000 0.397 61 c N 3.947 122.535 118.600 -0.020 0.000 2.373 61 c HA 0.349 4.919 4.570 -0.000 0.000 0.354 61 c C 0.261 174.335 174.090 -0.025 0.000 1.249 61 c CA -0.711 55.603 56.329 -0.026 0.000 1.784 61 c CB -1.596 40.898 42.510 -0.027 0.000 2.408 61 c HN 0.449 nan 8.230 nan 0.000 0.542 62 L N 3.613 124.819 121.223 -0.028 0.000 2.330 62 L HA 0.788 5.127 4.340 -0.000 0.000 0.271 62 L C 1.102 177.946 176.870 -0.044 0.000 1.013 62 L CA 0.148 54.972 54.840 -0.028 0.000 0.816 62 L CB 0.903 42.951 42.059 -0.018 0.000 1.287 62 L HN 0.923 nan 8.230 nan 0.000 0.435 63 G N 1.301 110.074 108.800 -0.045 0.000 2.565 63 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.295 63 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.295 63 G C 0.486 175.316 174.900 -0.116 0.000 1.165 63 G CA 0.369 45.428 45.100 -0.067 0.000 0.977 63 G HN 0.550 nan 8.290 nan 0.000 0.546 64 L N 1.859 122.967 121.223 -0.192 0.000 2.599 64 L HA 0.164 4.504 4.340 -0.000 0.000 0.230 64 L C 1.133 177.862 176.870 -0.234 0.000 1.141 64 L CA 0.214 54.857 54.840 -0.329 0.000 0.877 64 L CB -0.184 41.518 42.059 -0.595 0.000 1.009 64 L HN 0.369 nan 8.230 nan 0.000 0.447 65 Q N 1.006 120.722 119.800 -0.140 0.000 2.261 65 Q HA 0.270 4.609 4.340 -0.000 0.000 0.252 65 Q C 0.013 175.980 176.000 -0.055 0.000 0.915 65 Q CA 0.030 55.779 55.803 -0.090 0.000 0.915 65 Q CB 1.979 30.677 28.738 -0.067 0.000 1.204 65 Q HN 0.214 nan 8.270 nan 0.000 0.421 66 S N 1.276 116.958 115.700 -0.031 0.000 2.542 66 S HA 0.558 5.028 4.470 -0.000 0.000 0.293 66 S C -0.140 174.454 174.600 -0.010 0.000 1.089 66 S CA -0.966 57.227 58.200 -0.010 0.000 0.961 66 S CB 1.504 64.714 63.200 0.016 0.000 1.062 66 S HN 0.688 nan 8.310 nan 0.000 0.483 67 M N 2.867 122.460 119.600 -0.011 0.000 2.269 67 M HA 0.164 4.644 4.480 -0.000 0.000 0.350 67 M C 0.745 177.037 176.300 -0.013 0.000 1.429 67 M CA 0.393 55.683 55.300 -0.017 0.000 1.063 67 M CB 0.762 33.352 32.600 -0.017 0.000 1.841 67 M HN 0.934 nan 8.290 nan 0.000 0.455 68 S N 3.356 119.044 115.700 -0.020 0.000 2.524 68 S HA 0.499 4.968 4.470 -0.000 0.000 0.222 68 S C -0.050 174.535 174.600 -0.025 0.000 1.040 68 S CA 0.260 58.450 58.200 -0.017 0.000 0.915 68 S CB 0.351 63.542 63.200 -0.015 0.000 0.831 68 S HN 0.880 nan 8.310 nan 0.000 0.492 69 A N 2.433 125.232 122.820 -0.036 0.000 2.465 69 A HA 0.720 5.039 4.320 -0.000 0.000 0.292 69 A C -3.157 174.394 177.584 -0.054 0.000 1.041 69 A CA -1.399 50.611 52.037 -0.045 0.000 0.718 69 A CB 1.361 20.328 19.000 -0.055 0.000 1.266 69 A HN 0.284 nan 8.150 nan 0.000 0.403 70 P HA 0.342 nan 4.420 nan 0.000 0.279 70 P C -0.180 177.079 177.300 -0.068 0.000 1.252 70 P CA -0.494 62.578 63.100 -0.047 0.000 0.811 70 P CB 1.243 32.925 31.700 -0.029 0.000 1.035 71 c N 2.565 121.123 118.600 -0.069 0.000 2.566 71 c HA 0.313 4.883 4.570 -0.000 0.000 0.393 71 c C 0.554 174.625 174.090 -0.032 0.000 1.309 71 c CA 0.054 56.329 56.329 -0.090 0.000 1.801 71 c CB -1.404 41.063 42.510 -0.071 0.000 2.493 71 c HN 0.288 nan 8.230 nan 0.000 0.575 72 V N 6.351 126.248 119.914 -0.028 0.000 3.093 72 V HA 0.302 4.422 4.120 -0.000 0.000 0.320 72 V C 0.973 177.120 176.094 0.088 0.000 1.093 72 V CA -0.313 62.000 62.300 0.021 0.000 1.016 72 V CB 1.840 33.670 31.823 0.010 0.000 1.096 72 V HN 0.899 nan 8.190 nan 0.000 0.452 73 E N 1.353 121.605 120.200 0.088 0.000 2.265 73 E HA -0.090 4.260 4.350 -0.000 0.000 0.196 73 E C 1.387 178.085 176.600 0.163 0.000 0.996 73 E CA 1.270 57.742 56.400 0.119 0.000 0.832 73 E CB -0.038 29.701 29.700 0.065 0.000 0.756 73 E HN 0.712 nan 8.360 nan 0.000 0.491 74 A N 0.391 123.293 122.820 0.136 0.000 2.470 74 A HA 0.129 4.448 4.320 -0.000 0.000 0.251 74 A C -0.139 177.551 177.584 0.177 0.000 1.245 74 A CA -0.230 51.893 52.037 0.144 0.000 0.932 74 A CB 0.636 19.681 19.000 0.075 0.000 1.037 74 A HN -0.020 nan 8.150 nan 0.000 0.522 75 D N -0.628 119.857 120.400 0.142 0.000 2.977 75 D HA 0.290 4.930 4.640 -0.000 0.000 0.220 75 D C -1.627 174.417 176.300 -0.428 0.000 1.267 75 D CA -0.354 53.625 54.000 -0.036 0.000 0.884 75 D CB 1.806 42.578 40.800 -0.046 0.000 1.667 75 D HN 0.063 nan 8.370 nan 0.000 0.536 76 D N 0.507 120.335 120.400 -0.954 0.000 2.363 76 D HA 0.505 5.145 4.640 -0.000 0.000 0.240 76 D C -0.393 175.584 176.300 -0.538 0.000 1.236 76 D CA -0.139 53.049 54.000 -1.354 0.000 0.927 76 D CB 1.043 41.096 40.800 -1.245 0.000 1.150 76 D HN 0.341 nan 8.370 nan 0.000 0.458 77 A N 0.536 123.118 122.820 -0.395 0.000 2.271 77 A HA 0.578 4.897 4.320 -0.000 0.000 0.288 77 A C -0.709 176.779 177.584 -0.160 0.000 1.094 77 A CA -0.533 51.382 52.037 -0.204 0.000 0.828 77 A CB 0.850 19.768 19.000 -0.136 0.000 1.091 77 A HN 0.327 nan 8.150 nan 0.000 0.493 78 V N -0.522 119.330 119.914 -0.103 0.000 2.656 78 V HA 0.464 4.584 4.120 -0.000 0.000 0.307 78 V C -0.556 175.507 176.094 -0.052 0.000 1.051 78 V CA -0.591 61.665 62.300 -0.075 0.000 0.893 78 V CB 1.280 33.066 31.823 -0.063 0.000 0.999 78 V HN 1.009 nan 8.190 nan 0.000 0.426 79 c N 4.371 122.946 118.600 -0.042 0.000 2.455 79 c HA 0.793 5.362 4.570 -0.000 0.000 0.320 79 c C 0.199 174.274 174.090 -0.025 0.000 1.226 79 c CA -0.824 55.485 56.329 -0.032 0.000 1.569 79 c CB 1.443 43.932 42.510 -0.034 0.000 2.200 79 c HN 0.934 nan 8.230 nan 0.000 0.491 80 R N 0.460 120.950 120.500 -0.017 0.000 2.867 80 R HA 0.558 4.898 4.340 -0.000 0.000 0.268 80 R C -1.110 175.185 176.300 -0.009 0.000 1.014 80 R CA -0.572 55.524 56.100 -0.007 0.000 0.946 80 R CB 1.479 31.786 30.300 0.011 0.000 1.208 80 R HN 0.750 nan 8.270 nan 0.000 0.477 81 c N 2.370 120.965 118.600 -0.008 0.000 2.642 81 c HA 0.208 4.778 4.570 -0.000 0.000 0.420 81 c C 1.360 175.487 174.090 0.062 0.000 1.349 81 c CA -0.264 56.053 56.329 -0.020 0.000 1.821 81 c CB -0.402 42.095 42.510 -0.022 0.000 2.637 81 c HN 0.806 nan 8.230 nan 0.000 0.605 82 A N 3.377 126.228 122.820 0.051 0.000 2.552 82 A HA -0.010 4.310 4.320 -0.000 0.000 0.241 82 A C 1.153 178.931 177.584 0.324 0.000 1.103 82 A CA 0.297 52.434 52.037 0.167 0.000 0.789 82 A CB -0.217 18.866 19.000 0.138 0.000 1.050 82 A HN 1.043 nan 8.150 nan 0.000 0.515 83 Y N 0.478 120.873 120.300 0.158 0.000 2.030 83 Y HA -0.276 4.274 4.550 -0.000 0.000 0.272 83 Y C 2.159 178.142 175.900 0.139 0.000 1.185 83 Y CA 1.671 59.853 58.100 0.138 0.000 1.120 83 Y CB -0.378 38.148 38.460 0.110 0.000 0.955 83 Y HN 0.645 nan 8.280 nan 0.000 0.495 84 G N -1.735 107.020 108.800 -0.075 0.000 2.882 84 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.206 84 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.206 84 G C -0.822 173.736 174.900 -0.571 0.000 1.155 84 G CA 0.133 44.959 45.100 -0.456 0.000 0.800 84 G HN 0.350 nan 8.290 nan 0.000 0.524 85 Y N -1.515 118.757 120.300 -0.048 0.000 2.665 85 Y HA 0.633 5.183 4.550 -0.000 0.000 0.336 85 Y C -0.345 175.597 175.900 0.070 0.000 1.085 85 Y CA -2.219 55.868 58.100 -0.020 0.000 1.096 85 Y CB 1.174 39.572 38.460 -0.103 0.000 1.301 85 Y HN 0.154 nan 8.280 nan 0.000 0.493 86 Y N -1.264 119.088 120.300 0.086 0.000 2.609 86 Y HA 0.636 5.186 4.550 -0.000 0.000 0.342 86 Y C -1.084 174.821 175.900 0.010 0.000 1.058 86 Y CA -1.580 56.537 58.100 0.028 0.000 1.055 86 Y CB 1.679 40.134 38.460 -0.008 0.000 1.292 86 Y HN 0.604 nan 8.280 nan 0.000 0.476 87 Q N 2.611 122.355 119.800 -0.093 0.000 2.296 87 Q HA 0.152 4.492 4.340 -0.000 0.000 0.257 87 Q C -1.000 174.902 176.000 -0.164 0.000 0.942 87 Q CA -0.635 55.056 55.803 -0.186 0.000 0.939 87 Q CB 0.897 29.602 28.738 -0.056 0.000 1.198 87 Q HN 0.768 nan 8.270 nan 0.000 0.429 88 D N 3.773 124.017 120.400 -0.260 0.000 2.343 88 D HA -0.043 4.597 4.640 -0.000 0.000 0.255 88 D C 0.505 176.806 176.300 0.003 0.000 1.187 88 D CA 0.071 54.020 54.000 -0.085 0.000 0.875 88 D CB 1.122 41.870 40.800 -0.086 0.000 1.136 88 D HN 0.679 nan 8.370 nan 0.000 0.469 89 E N 3.442 123.674 120.200 0.053 0.000 2.048 89 E HA -0.238 4.111 4.350 -0.000 0.000 0.202 89 E C 1.430 178.045 176.600 0.025 0.000 1.021 89 E CA 1.637 58.061 56.400 0.040 0.000 0.825 89 E CB 0.144 29.873 29.700 0.048 0.000 0.756 89 E HN 0.688 nan 8.360 nan 0.000 0.454 90 E N -0.815 119.401 120.200 0.027 0.000 2.230 90 E HA -0.008 4.342 4.350 -0.000 0.000 0.192 90 E C 1.890 178.499 176.600 0.015 0.000 0.987 90 E CA 0.910 57.322 56.400 0.019 0.000 0.841 90 E CB 0.130 29.842 29.700 0.019 0.000 0.783 90 E HN 0.096 nan 8.360 nan 0.000 0.481 91 T N -0.837 113.728 114.554 0.020 0.000 3.035 91 T HA 0.076 4.426 4.350 -0.000 0.000 0.259 91 T C 1.486 176.204 174.700 0.031 0.000 1.078 91 T CA 0.764 62.878 62.100 0.022 0.000 1.132 91 T CB 0.188 69.077 68.868 0.035 0.000 0.900 91 T HN 0.409 nan 8.240 nan 0.000 0.480 92 G N 1.442 110.254 108.800 0.020 0.000 2.168 92 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.263 92 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.263 92 G C 0.069 174.983 174.900 0.022 0.000 0.977 92 G CA 0.437 45.543 45.100 0.010 0.000 0.659 92 G HN 0.697 nan 8.290 nan 0.000 0.533 93 H N -0.359 118.657 119.070 -0.090 0.000 2.481 93 H HA 0.464 5.020 4.556 -0.000 0.000 0.339 93 H C 0.067 175.290 175.328 -0.174 0.000 1.131 93 H CA -0.125 55.855 56.048 -0.113 0.000 1.301 93 H CB 1.015 30.720 29.762 -0.094 0.000 1.476 93 H HN 0.202 nan 8.280 nan 0.000 0.529 94 c N 4.342 122.459 118.600 -0.804 0.000 2.482 94 c HA 0.184 4.754 4.570 -0.000 0.000 0.378 94 c C 0.389 174.094 174.090 -0.641 0.000 1.284 94 c CA -0.376 55.574 56.329 -0.633 0.000 1.826 94 c CB -0.400 41.788 42.510 -0.538 0.000 2.473 94 c HN 0.703 nan 8.230 nan 0.000 0.562 95 E N 1.325 121.241 120.200 -0.473 0.000 2.195 95 E HA 0.618 4.968 4.350 -0.000 0.000 0.271 95 E C -0.205 176.431 176.600 0.060 0.000 0.923 95 E CA -0.128 56.134 56.400 -0.231 0.000 0.790 95 E CB 1.483 30.953 29.700 -0.384 0.000 1.155 95 E HN 0.814 nan 8.360 nan 0.000 0.402 96 A N 2.248 125.160 122.820 0.154 0.000 2.477 96 A HA 0.147 4.467 4.320 -0.000 0.000 0.246 96 A C 0.117 177.720 177.584 0.032 0.000 1.078 96 A CA -0.400 51.577 52.037 -0.101 0.000 0.770 96 A CB -0.116 18.767 19.000 -0.195 0.000 1.011 96 A HN 0.799 nan 8.150 nan 0.000 0.494 97 c N 2.115 120.642 118.600 -0.122 0.000 2.641 97 c HA 0.244 4.814 4.570 -0.000 0.000 0.412 97 c C 1.512 175.500 174.090 -0.171 0.000 1.312 97 c CA -0.044 56.168 56.329 -0.195 0.000 1.838 97 c CB -0.528 41.584 42.510 -0.663 0.000 2.682 97 c HN 0.886 nan 8.230 nan 0.000 0.627 98 S N 0.468 116.074 115.700 -0.157 0.000 2.603 98 S HA 0.464 4.934 4.470 -0.000 0.000 0.268 98 S C -0.087 174.488 174.600 -0.042 0.000 1.317 98 S CA -0.553 57.600 58.200 -0.078 0.000 1.012 98 S CB 1.073 64.227 63.200 -0.076 0.000 0.926 98 S HN 0.845 nan 8.310 nan 0.000 0.539 99 V N 0.157 120.072 119.914 0.002 0.000 2.628 99 V HA 0.561 4.681 4.120 -0.000 0.000 0.306 99 V C -0.554 175.553 176.094 0.022 0.000 1.045 99 V CA -0.900 61.426 62.300 0.044 0.000 0.905 99 V CB 0.942 32.789 31.823 0.040 0.000 0.997 99 V HN 0.909 nan 8.190 nan 0.000 0.436 100 c N 6.114 124.729 118.600 0.025 0.000 2.289 100 c HA 0.449 5.019 4.570 -0.000 0.000 0.340 100 c C 0.763 174.857 174.090 0.007 0.000 1.152 100 c CA -0.668 55.666 56.329 0.008 0.000 1.650 100 c CB -1.606 40.904 42.510 -0.000 0.000 2.203 100 c HN 0.929 nan 8.230 nan 0.000 0.511 101 E N 1.394 121.598 120.200 0.007 0.000 2.455 101 E HA 0.061 4.411 4.350 -0.000 0.000 0.259 101 E C 0.262 176.877 176.600 0.026 0.000 1.245 101 E CA -0.036 56.369 56.400 0.009 0.000 1.013 101 E CB 0.422 30.122 29.700 -0.000 0.000 0.978 101 E HN 0.434 nan 8.360 nan 0.000 0.479 102 V N 0.592 120.529 119.914 0.038 0.000 2.673 102 V HA 0.203 4.323 4.120 -0.000 0.000 0.303 102 V C 1.489 177.662 176.094 0.132 0.000 1.046 102 V CA 1.559 63.915 62.300 0.092 0.000 1.126 102 V CB 0.228 32.120 31.823 0.115 0.000 0.934 102 V HN 0.955 nan 8.190 nan 0.000 0.487 103 G N 3.392 112.307 108.800 0.191 0.000 2.157 103 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.248 103 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.248 103 G C 0.192 175.163 174.900 0.119 0.000 0.979 103 G CA 0.281 45.521 45.100 0.233 0.000 0.650 103 G HN 1.168 nan 8.290 nan 0.000 0.529 104 S N -0.910 114.827 115.700 0.062 0.000 2.541 104 S HA 0.819 5.289 4.470 -0.000 0.000 0.280 104 S C 0.018 174.612 174.600 -0.010 0.000 1.112 104 S CA 0.674 58.888 58.200 0.022 0.000 0.925 104 S CB 1.702 64.912 63.200 0.018 0.000 1.067 104 S HN 1.688 nan 8.310 nan 0.000 0.479 105 G N 1.988 110.770 108.800 -0.031 0.000 2.574 105 G HA2 0.565 4.525 3.960 -0.000 0.000 0.299 105 G HA3 0.565 4.525 3.960 -0.000 0.000 0.299 105 G C -1.131 173.733 174.900 -0.059 0.000 1.298 105 G CA -0.847 44.220 45.100 -0.055 0.000 0.952 105 G HN 0.785 nan 8.290 nan 0.000 0.477 106 L N 1.409 122.597 121.223 -0.058 0.000 2.559 106 L HA 0.255 4.595 4.340 -0.000 0.000 0.282 106 L C 0.571 177.373 176.870 -0.112 0.000 1.232 106 L CA 0.781 55.589 54.840 -0.053 0.000 0.885 106 L CB 1.006 43.047 42.059 -0.029 0.000 1.131 106 L HN 0.266 nan 8.230 nan 0.000 0.498 107 V N 4.387 124.209 119.914 -0.154 0.000 3.029 107 V HA 0.279 4.399 4.120 -0.000 0.000 0.230 107 V C 0.123 175.912 176.094 -0.508 0.000 1.254 107 V CA 0.178 62.246 62.300 -0.386 0.000 1.276 107 V CB -0.082 31.456 31.823 -0.476 0.000 1.080 107 V HN 0.585 nan 8.190 nan 0.000 0.495 108 F N 0.314 120.258 119.950 -0.010 0.000 2.507 108 F HA 0.545 5.072 4.527 -0.000 0.000 0.328 108 F C 0.565 176.364 175.800 -0.003 0.000 1.136 108 F CA -0.603 57.392 58.000 -0.009 0.000 0.930 108 F CB 1.945 40.933 39.000 -0.019 0.000 1.166 108 F HN -0.158 nan 8.300 nan 0.000 0.436 109 S N 1.568 117.399 115.700 0.219 0.000 2.563 109 S HA -0.047 4.423 4.470 -0.000 0.000 0.284 109 S C -0.285 174.381 174.600 0.110 0.000 1.331 109 S CA -0.388 57.904 58.200 0.153 0.000 1.047 109 S CB 0.621 63.905 63.200 0.140 0.000 0.859 109 S HN 0.748 nan 8.310 nan 0.000 0.514 110 c N 5.750 124.406 118.600 0.094 0.000 2.289 110 c HA 0.442 5.012 4.570 -0.000 0.000 0.340 110 c C -0.322 173.816 174.090 0.079 0.000 1.152 110 c CA -0.327 56.005 56.329 0.005 0.000 1.650 110 c CB -2.069 40.350 42.510 -0.151 0.000 2.203 110 c HN 0.761 nan 8.230 nan 0.000 0.511 111 Q N 3.965 123.812 119.800 0.077 0.000 2.359 111 Q HA 0.388 4.728 4.340 -0.000 0.000 0.274 111 Q C 0.362 176.423 176.000 0.102 0.000 1.074 111 Q CA -0.317 55.548 55.803 0.103 0.000 0.810 111 Q CB 2.184 30.970 28.738 0.079 0.000 1.342 111 Q HN 0.923 nan 8.270 nan 0.000 0.427 112 D N 2.057 122.526 120.400 0.115 0.000 4.168 112 D HA -0.444 4.196 4.640 -0.000 0.000 0.368 112 D C 0.720 177.102 176.300 0.137 0.000 0.580 112 D CA 2.446 56.507 54.000 0.102 0.000 0.974 112 D CB -0.589 40.245 40.800 0.058 0.000 0.369 112 D HN 0.661 nan 8.370 nan 0.000 0.296 113 K N 0.030 120.491 120.400 0.102 0.000 2.459 113 K HA 0.126 4.446 4.320 -0.000 0.000 0.193 113 K C 0.659 177.352 176.600 0.156 0.000 1.030 113 K CA 0.937 57.299 56.287 0.126 0.000 1.026 113 K CB 0.109 32.646 32.500 0.062 0.000 0.809 113 K HN 0.476 nan 8.250 nan 0.000 0.504 114 Q N 1.694 121.551 119.800 0.095 0.000 2.340 114 Q HA 0.260 4.600 4.340 -0.000 0.000 0.259 114 Q C -1.238 174.661 176.000 -0.167 0.000 0.964 114 Q CA -0.543 55.249 55.803 -0.019 0.000 0.900 114 Q CB 0.935 29.652 28.738 -0.035 0.000 1.228 114 Q HN 0.270 nan 8.270 nan 0.000 0.449 115 N N 1.821 120.227 118.700 -0.490 0.000 2.513 115 N HA 0.236 4.976 4.740 -0.000 0.000 0.274 115 N C -0.916 174.371 175.510 -0.372 0.000 1.189 115 N CA -0.152 52.354 53.050 -0.906 0.000 0.975 115 N CB 0.902 38.512 38.487 -1.461 0.000 1.157 115 N HN 0.571 nan 8.380 nan 0.000 0.465 116 T N 1.345 115.724 114.554 -0.293 0.000 2.849 116 T HA 0.033 4.383 4.350 -0.000 0.000 0.289 116 T C -0.112 174.555 174.700 -0.055 0.000 1.010 116 T CA 0.047 62.081 62.100 -0.110 0.000 1.161 116 T CB -0.161 68.654 68.868 -0.088 0.000 0.989 116 T HN 0.224 nan 8.240 nan 0.000 0.523 117 V N 4.745 124.687 119.914 0.047 0.000 2.318 117 V HA 0.203 4.323 4.120 -0.000 0.000 0.271 117 V C 0.651 176.763 176.094 0.030 0.000 1.030 117 V CA -0.814 61.537 62.300 0.085 0.000 0.844 117 V CB 0.347 32.344 31.823 0.290 0.000 1.015 117 V HN 1.076 nan 8.190 nan 0.000 0.460 118 c N 3.793 122.394 118.600 0.003 0.000 2.365 118 c HA 0.712 5.282 4.570 -0.000 0.000 0.374 118 c C 0.338 174.410 174.090 -0.030 0.000 1.318 118 c CA -0.479 55.840 56.329 -0.017 0.000 2.239 118 c CB 1.157 43.661 42.510 -0.010 0.000 2.144 118 c HN 0.940 nan 8.230 nan 0.000 0.581 119 E N 0.421 120.600 120.200 -0.035 0.000 2.321 119 E HA 0.320 4.670 4.350 -0.000 0.000 0.278 119 E C -1.624 174.966 176.600 -0.017 0.000 0.902 119 E CA -0.319 56.060 56.400 -0.036 0.000 0.758 119 E CB 1.377 31.037 29.700 -0.068 0.000 1.213 119 E HN 0.624 nan 8.360 nan 0.000 0.426 120 E N 2.250 122.449 120.200 -0.003 0.000 2.290 120 E HA 0.174 4.524 4.350 -0.000 0.000 0.277 120 E C -1.038 175.570 176.600 0.014 0.000 1.035 120 E CA -0.257 56.154 56.400 0.018 0.000 0.873 120 E CB 0.453 30.168 29.700 0.025 0.000 1.029 120 E HN 0.466 nan 8.360 nan 0.000 0.419 121 c N 8.223 126.838 118.600 0.026 0.000 2.590 121 c HA 0.110 4.680 4.570 -0.000 0.000 0.411 121 c C -1.472 172.630 174.090 0.020 0.000 1.420 121 c CA -1.078 55.260 56.329 0.015 0.000 1.643 121 c CB -1.043 41.485 42.510 0.030 0.000 2.528 121 c HN 0.674 nan 8.230 nan 0.000 0.606 122 P HA 0.167 nan 4.420 nan 0.000 0.277 122 P C -0.488 176.818 177.300 0.010 0.000 1.276 122 P CA -0.225 62.878 63.100 0.005 0.000 0.788 122 P CB 0.507 32.203 31.700 -0.007 0.000 1.114 123 E N -0.776 119.428 120.200 0.007 0.000 2.480 123 E HA 0.272 4.622 4.350 -0.000 0.000 0.258 123 E C 1.238 177.840 176.600 0.003 0.000 0.984 123 E CA 1.873 58.276 56.400 0.004 0.000 0.930 123 E CB -0.770 28.930 29.700 0.001 0.000 0.936 123 E HN 0.756 nan 8.360 nan 0.000 0.466 124 G N 2.638 111.439 108.800 0.002 0.000 2.175 124 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.244 124 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.244 124 G C 0.296 175.218 174.900 0.038 0.000 0.982 124 G CA 0.335 45.440 45.100 0.008 0.000 0.641 124 G HN 0.842 nan 8.290 nan 0.000 0.527 125 T N -1.955 112.631 114.554 0.053 0.000 2.887 125 T HA 0.836 5.185 4.350 -0.000 0.000 0.292 125 T C -0.574 174.223 174.700 0.161 0.000 1.087 125 T CA -0.126 62.035 62.100 0.102 0.000 1.009 125 T CB 2.843 71.720 68.868 0.015 0.000 1.203 125 T HN 1.689 nan 8.240 nan 0.000 0.518 126 Y N -1.630 118.646 120.300 -0.040 0.000 2.689 126 Y HA 0.851 5.401 4.550 -0.000 0.000 0.333 126 Y C -0.979 174.917 175.900 -0.006 0.000 1.190 126 Y CA -1.426 56.654 58.100 -0.034 0.000 1.063 126 Y CB 1.399 39.814 38.460 -0.074 0.000 1.294 126 Y HN 0.863 nan 8.280 nan 0.000 0.466 127 S N 0.753 116.386 115.700 -0.112 0.000 2.736 127 S HA 0.273 4.743 4.470 -0.000 0.000 0.285 127 S C -0.600 174.040 174.600 0.067 0.000 1.163 127 S CA -0.572 57.521 58.200 -0.179 0.000 1.025 127 S CB 0.874 64.032 63.200 -0.070 0.000 1.030 127 S HN 0.842 nan 8.310 nan 0.000 0.486 128 D N 3.166 123.603 120.400 0.062 0.000 2.234 128 D HA 0.094 4.733 4.640 -0.000 0.000 0.205 128 D C 0.277 176.641 176.300 0.107 0.000 0.962 128 D CA 1.086 55.198 54.000 0.187 0.000 0.855 128 D CB 0.568 41.498 40.800 0.216 0.000 0.951 128 D HN 0.711 nan 8.370 nan 0.000 0.500 129 E N -1.060 119.166 120.200 0.043 0.000 2.393 129 E HA 0.636 4.986 4.350 -0.000 0.000 0.265 129 E C -1.130 175.476 176.600 0.009 0.000 0.941 129 E CA -0.964 55.452 56.400 0.027 0.000 0.801 129 E CB 2.087 31.791 29.700 0.006 0.000 1.313 129 E HN -0.117 nan 8.360 nan 0.000 0.435 130 A N 1.991 124.813 122.820 0.003 0.000 2.273 130 A HA 0.613 4.933 4.320 -0.000 0.000 0.320 130 A C -0.758 176.813 177.584 -0.021 0.000 1.358 130 A CA -0.308 51.727 52.037 -0.003 0.000 0.910 130 A CB -0.681 18.320 19.000 0.001 0.000 1.159 130 A HN 0.674 nan 8.150 nan 0.000 0.526 131 N N 0.032 118.715 118.700 -0.027 0.000 3.387 131 N HA 0.334 5.074 4.740 -0.000 0.000 0.294 131 N C -0.649 174.844 175.510 -0.028 0.000 1.519 131 N CA -0.400 52.610 53.050 -0.067 0.000 0.875 131 N CB 0.296 38.699 38.487 -0.142 0.000 1.657 131 N HN 0.470 nan 8.380 nan 0.000 0.527 132 H N -2.077 116.966 119.070 -0.046 0.000 2.505 132 H HA 0.603 5.158 4.556 -0.000 0.000 0.260 132 H C -0.008 175.318 175.328 -0.005 0.000 1.168 132 H CA -0.224 55.803 56.048 -0.035 0.000 0.945 132 H CB -0.079 29.652 29.762 -0.052 0.000 1.800 132 H HN 0.505 nan 8.280 nan 0.000 0.586 133 V N -4.595 115.250 119.914 -0.114 0.000 3.332 133 V HA 0.242 4.361 4.120 -0.000 0.000 0.263 133 V C -0.033 176.034 176.094 -0.045 0.000 1.562 133 V CA -0.215 62.050 62.300 -0.057 0.000 1.040 133 V CB 0.725 32.495 31.823 -0.088 0.000 0.857 133 V HN 0.122 nan 8.190 nan 0.000 0.428 134 D N 4.499 124.861 120.400 -0.064 0.000 2.280 134 D HA 0.460 5.100 4.640 -0.000 0.000 0.243 134 D C -2.530 173.721 176.300 -0.081 0.000 1.129 134 D CA -1.166 52.791 54.000 -0.073 0.000 0.848 134 D CB 1.952 42.702 40.800 -0.084 0.000 1.107 134 D HN 0.350 nan 8.370 nan 0.000 0.471 135 P HA 0.212 nan 4.420 nan 0.000 0.281 135 P C -0.218 176.994 177.300 -0.146 0.000 1.264 135 P CA -0.579 62.460 63.100 -0.103 0.000 0.824 135 P CB 1.013 32.659 31.700 -0.090 0.000 1.092 136 c N 1.141 119.656 118.600 -0.142 0.000 2.653 136 c HA 0.244 4.813 4.570 -0.000 0.000 0.421 136 c C 1.061 175.026 174.090 -0.208 0.000 1.334 136 c CA -0.057 56.160 56.329 -0.188 0.000 1.885 136 c CB -1.499 40.944 42.510 -0.112 0.000 2.645 136 c HN 0.355 nan 8.230 nan 0.000 0.601 137 L N 5.808 126.815 121.223 -0.360 0.000 2.334 137 L HA 0.490 4.830 4.340 -0.000 0.000 0.270 137 L C -2.019 174.846 176.870 -0.008 0.000 1.018 137 L CA -1.726 52.975 54.840 -0.233 0.000 0.811 137 L CB 1.402 43.252 42.059 -0.349 0.000 1.271 137 L HN 0.388 nan 8.230 nan 0.000 0.443 138 P HA 0.085 nan 4.420 nan 0.000 0.276 138 P C -0.583 176.823 177.300 0.177 0.000 1.235 138 P CA -0.474 62.685 63.100 0.097 0.000 0.772 138 P CB 0.709 32.435 31.700 0.043 0.000 0.871 139 c N 2.790 121.472 118.600 0.136 0.000 2.665 139 c HA 0.078 4.648 4.570 -0.000 0.000 0.416 139 c C 1.458 175.539 174.090 -0.015 0.000 1.305 139 c CA 0.536 56.885 56.329 0.032 0.000 1.903 139 c CB -0.880 41.610 42.510 -0.033 0.000 2.704 139 c HN 0.539 nan 8.230 nan 0.000 0.629 140 T N 2.576 117.081 114.554 -0.082 0.000 2.851 140 T HA 0.306 4.656 4.350 -0.000 0.000 0.298 140 T C -0.083 174.577 174.700 -0.067 0.000 0.977 140 T CA -0.125 61.937 62.100 -0.064 0.000 1.126 140 T CB 0.503 69.319 68.868 -0.088 0.000 0.916 140 T HN 0.468 nan 8.240 nan 0.000 0.529 141 V N 4.185 124.073 119.914 -0.044 0.000 2.318 141 V HA 0.181 4.301 4.120 -0.000 0.000 0.271 141 V C 0.680 176.750 176.094 -0.040 0.000 1.030 141 V CA -1.029 61.246 62.300 -0.042 0.000 0.844 141 V CB 0.330 32.135 31.823 -0.029 0.000 1.015 141 V HN 1.045 nan 8.190 nan 0.000 0.460 142 c N 4.588 123.160 118.600 -0.047 0.000 2.657 142 c HA 0.105 4.675 4.570 -0.000 0.000 0.420 142 c C 1.128 175.199 174.090 -0.031 0.000 1.323 142 c CA -0.510 55.794 56.329 -0.041 0.000 1.894 142 c CB -0.577 41.906 42.510 -0.045 0.000 2.681 142 c HN 0.730 nan 8.230 nan 0.000 0.613 143 E N 1.814 121.998 120.200 -0.027 0.000 2.390 143 E HA -0.006 4.343 4.350 -0.000 0.000 0.261 143 E C 0.795 177.383 176.600 -0.020 0.000 1.076 143 E CA 0.030 56.417 56.400 -0.021 0.000 0.905 143 E CB 0.508 30.197 29.700 -0.018 0.000 0.984 143 E HN 0.604 nan 8.360 nan 0.000 0.427 144 D N 1.146 121.535 120.400 -0.017 0.000 2.265 144 D HA -0.115 4.524 4.640 -0.000 0.000 0.208 144 D C 1.131 177.422 176.300 -0.015 0.000 0.977 144 D CA 1.372 55.362 54.000 -0.016 0.000 0.871 144 D CB 0.211 41.003 40.800 -0.014 0.000 0.925 144 D HN 0.324 nan 8.370 nan 0.000 0.485 145 T N 0.438 114.983 114.554 -0.015 0.000 3.057 145 T HA 0.022 4.372 4.350 -0.000 0.000 0.254 145 T C 0.660 175.351 174.700 -0.015 0.000 1.094 145 T CA 0.100 62.192 62.100 -0.014 0.000 1.088 145 T CB 0.566 69.427 68.868 -0.012 0.000 0.934 145 T HN 0.145 nan 8.240 nan 0.000 0.497 146 E N 1.855 122.044 120.200 -0.018 0.000 2.266 146 E HA 0.296 4.646 4.350 -0.000 0.000 0.277 146 E C -0.137 176.449 176.600 -0.023 0.000 1.018 146 E CA -0.508 55.880 56.400 -0.021 0.000 0.840 146 E CB 1.374 31.060 29.700 -0.024 0.000 1.082 146 E HN 0.096 nan 8.360 nan 0.000 0.395 147 R N 2.666 123.153 120.500 -0.023 0.000 2.242 147 R HA -0.019 4.321 4.340 -0.000 0.000 0.334 147 R C -0.144 176.138 176.300 -0.030 0.000 1.071 147 R CA -0.084 56.002 56.100 -0.024 0.000 0.922 147 R CB 0.342 30.630 30.300 -0.020 0.000 1.023 147 R HN 0.481 nan 8.270 nan 0.000 0.458 148 Q N 4.927 124.707 119.800 -0.034 0.000 2.489 148 Q HA -0.000 4.340 4.340 -0.000 0.000 0.231 148 Q C 0.519 176.493 176.000 -0.043 0.000 1.273 148 Q CA -0.051 55.726 55.803 -0.044 0.000 0.898 148 Q CB 0.414 29.123 28.738 -0.047 0.000 1.545 148 Q HN 0.805 nan 8.270 nan 0.000 0.538 149 L N 2.321 123.518 121.223 -0.043 0.000 2.083 149 L HA -0.066 4.274 4.340 -0.000 0.000 0.209 149 L C 1.210 178.054 176.870 -0.043 0.000 1.083 149 L CA 1.231 56.049 54.840 -0.037 0.000 0.752 149 L CB -0.015 42.024 42.059 -0.034 0.000 0.899 149 L HN 0.473 nan 8.230 nan 0.000 0.433 150 R N 0.254 120.718 120.500 -0.061 0.000 2.604 150 R HA 0.232 4.572 4.340 -0.000 0.000 0.281 150 R C -0.955 175.281 176.300 -0.107 0.000 1.020 150 R CA -0.595 55.460 56.100 -0.076 0.000 0.899 150 R CB 1.560 31.813 30.300 -0.078 0.000 1.205 150 R HN 0.075 nan 8.270 nan 0.000 0.450 151 E N 2.736 122.866 120.200 -0.117 0.000 2.314 151 E HA 0.185 4.535 4.350 -0.000 0.000 0.262 151 E C -0.736 175.738 176.600 -0.209 0.000 1.093 151 E CA -0.816 55.501 56.400 -0.139 0.000 0.908 151 E CB 1.466 31.098 29.700 -0.114 0.000 1.091 151 E HN 0.437 nan 8.360 nan 0.000 0.425 152 c N 2.665 121.135 118.600 -0.216 0.000 2.576 152 c HA 0.326 4.895 4.570 -0.000 0.000 0.401 152 c C 0.395 174.298 174.090 -0.312 0.000 1.314 152 c CA 0.217 56.379 56.329 -0.278 0.000 1.855 152 c CB -1.221 41.158 42.510 -0.218 0.000 2.537 152 c HN 0.735 nan 8.230 nan 0.000 0.578 153 T N 3.845 118.109 114.554 -0.483 0.000 2.910 153 T HA 0.549 4.899 4.350 -0.000 0.000 0.287 153 T C -1.831 172.568 174.700 -0.502 0.000 1.050 153 T CA -1.322 60.371 62.100 -0.678 0.000 1.011 153 T CB 1.615 69.581 68.868 -1.503 0.000 1.195 153 T HN 0.420 nan 8.240 nan 0.000 0.540 154 P HA -0.002 nan 4.420 nan 0.000 0.228 154 P C 0.522 177.933 177.300 0.184 0.000 1.151 154 P CA 0.925 64.048 63.100 0.039 0.000 0.770 154 P CB -0.256 31.562 31.700 0.197 0.000 0.786 155 W N -1.195 120.162 121.300 0.096 0.000 2.998 155 W HA 0.703 5.362 4.660 -0.000 0.000 0.336 155 W C -0.260 176.341 176.519 0.137 0.000 1.112 155 W CA -0.104 57.303 57.345 0.104 0.000 1.682 155 W CB 0.074 29.566 29.460 0.054 0.000 1.065 155 W HN -0.101 nan 8.180 nan 0.000 0.570 156 A N 1.376 124.044 122.820 -0.254 0.000 2.459 156 A HA 0.433 4.753 4.320 -0.000 0.000 0.296 156 A C -1.545 175.778 177.584 -0.435 0.000 1.039 156 A CA -0.532 51.394 52.037 -0.184 0.000 0.698 156 A CB 1.065 19.961 19.000 -0.172 0.000 1.261 156 A HN 0.082 nan 8.150 nan 0.000 0.405 157 D N 1.733 121.696 120.400 -0.727 0.000 2.357 157 D HA 0.517 5.156 4.640 -0.000 0.000 0.242 157 D C 0.804 176.814 176.300 -0.484 0.000 1.153 157 D CA 0.808 54.193 54.000 -1.026 0.000 0.918 157 D CB 1.194 41.178 40.800 -1.360 0.000 1.181 157 D HN 0.865 nan 8.370 nan 0.000 0.435 158 A N 2.042 124.633 122.820 -0.382 0.000 2.406 158 A HA 0.328 4.648 4.320 -0.000 0.000 0.243 158 A C 0.077 177.554 177.584 -0.179 0.000 1.082 158 A CA -0.009 51.889 52.037 -0.233 0.000 0.786 158 A CB 0.200 19.092 19.000 -0.179 0.000 1.029 158 A HN 0.673 nan 8.150 nan 0.000 0.495 159 E N -0.834 119.290 120.200 -0.127 0.000 2.256 159 E HA 0.573 4.923 4.350 -0.000 0.000 0.267 159 E C -1.038 175.520 176.600 -0.069 0.000 0.892 159 E CA -0.665 55.680 56.400 -0.091 0.000 0.775 159 E CB 1.864 31.519 29.700 -0.075 0.000 1.207 159 E HN 0.784 nan 8.360 nan 0.000 0.420 160 c N 0.593 119.160 118.600 -0.054 0.000 3.321 160 c HA 0.528 5.098 4.570 -0.000 0.000 0.363 160 c C -0.414 173.657 174.090 -0.032 0.000 1.705 160 c CA -0.874 55.430 56.329 -0.042 0.000 1.298 160 c CB 1.190 43.675 42.510 -0.041 0.000 2.086 160 c HN 0.751 nan 8.230 nan 0.000 0.438 161 E N 0.000 120.184 120.200 -0.026 0.000 2.725 161 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 161 E CA 0.000 56.388 56.400 -0.020 0.000 0.976 161 E CB 0.000 29.689 29.700 -0.018 0.000 0.812 161 E HN 0.000 nan 8.360 nan 0.000 0.440