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 3d6q_1_B DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.611 176.600 0.019 0.000 0.988 1 K CA 0.000 56.296 56.287 0.015 0.000 0.838 1 K CB 0.000 32.510 32.500 0.016 0.000 1.064 2 E N 2.397 122.609 120.200 0.020 0.000 2.417 2 E HA 0.022 4.366 4.350 -0.009 0.000 0.261 2 E C -0.224 176.395 176.600 0.033 0.000 1.000 2 E CA -0.033 56.383 56.400 0.026 0.000 0.919 2 E CB 0.685 30.400 29.700 0.025 0.000 0.955 2 E HN 0.500 nan 8.360 nan 0.000 0.455 3 T N 1.525 116.101 114.554 0.037 0.000 2.860 3 T HA 0.280 4.625 4.350 -0.009 0.000 0.299 3 T C 1.228 175.963 174.700 0.058 0.000 1.045 3 T CA -0.179 61.946 62.100 0.042 0.000 1.071 3 T CB 1.565 70.456 68.868 0.039 0.000 0.985 3 T HN 0.518 nan 8.240 nan 0.000 0.537 4 A N 1.955 124.812 122.820 0.060 0.000 1.908 4 A HA 0.134 4.449 4.320 -0.009 0.000 0.218 4 A C 2.690 180.345 177.584 0.118 0.000 1.181 4 A CA 1.922 54.011 52.037 0.086 0.000 0.627 4 A CB -1.564 17.477 19.000 0.069 0.000 0.818 4 A HN 1.302 nan 8.150 nan 0.000 0.445 5 A N -0.230 122.639 122.820 0.081 0.000 1.908 5 A HA 0.128 4.442 4.320 -0.009 0.000 0.218 5 A C 2.493 180.169 177.584 0.153 0.000 1.181 5 A CA 2.208 54.299 52.037 0.090 0.000 0.627 5 A CB -0.963 18.058 19.000 0.035 0.000 0.818 5 A HN 1.077 nan 8.150 nan 0.000 0.445 6 A N -0.422 122.463 122.820 0.108 0.000 1.930 6 A HA -0.110 4.204 4.320 -0.009 0.000 0.217 6 A C 2.116 179.760 177.584 0.100 0.000 1.175 6 A CA 1.865 53.960 52.037 0.096 0.000 0.627 6 A CB -0.417 18.619 19.000 0.060 0.000 0.815 6 A HN 0.552 nan 8.150 nan 0.000 0.443 7 K N -1.336 119.126 120.400 0.103 0.000 2.057 7 K HA -0.168 4.146 4.320 -0.009 0.000 0.207 7 K C 1.770 178.431 176.600 0.102 0.000 1.049 7 K CA 1.668 58.003 56.287 0.079 0.000 0.931 7 K CB -0.342 32.208 32.500 0.083 0.000 0.714 7 K HN 0.417 nan 8.250 nan 0.000 0.440 8 F N 2.070 122.059 119.950 0.065 0.000 2.134 8 F HA -0.166 4.356 4.527 -0.008 0.000 0.299 8 F C 1.814 177.668 175.800 0.090 0.000 1.097 8 F CA 1.690 59.770 58.000 0.133 0.000 1.264 8 F CB 0.060 39.142 39.000 0.138 0.000 1.001 8 F HN 0.131 nan 8.300 nan 0.000 0.479 9 E N -0.115 120.213 120.200 0.212 0.000 2.106 9 E HA -0.241 4.104 4.350 -0.009 0.000 0.192 9 E C 2.302 178.889 176.600 -0.022 0.000 0.984 9 E CA 1.038 57.501 56.400 0.105 0.000 0.806 9 E CB -0.266 29.522 29.700 0.146 0.000 0.750 9 E HN 0.407 nan 8.360 nan 0.000 0.458 10 R N 1.012 121.494 120.500 -0.031 0.000 2.075 10 R HA -0.152 4.182 4.340 -0.009 0.000 0.232 10 R C 2.111 178.331 176.300 -0.134 0.000 1.126 10 R CA 1.495 57.564 56.100 -0.052 0.000 0.963 10 R CB 0.096 30.374 30.300 -0.038 0.000 0.858 10 R HN 0.173 nan 8.270 nan 0.000 0.435 11 Q N -1.556 118.040 119.800 -0.340 0.000 2.269 11 Q HA -0.057 4.277 4.340 -0.009 0.000 0.201 11 Q C 0.918 176.262 176.000 -1.095 0.000 0.946 11 Q CA 0.784 56.157 55.803 -0.718 0.000 0.877 11 Q CB 0.498 28.649 28.738 -0.978 0.000 0.963 11 Q HN 0.571 nan 8.270 nan 0.000 0.472 12 H N -2.029 116.706 119.070 -0.558 0.000 3.440 12 H HA 0.255 4.805 4.556 -0.009 0.000 0.259 12 H C 0.025 175.133 175.328 -0.367 0.000 1.120 12 H CA 0.026 55.629 56.048 -0.741 0.000 1.191 12 H CB 0.967 30.013 29.762 -1.194 0.000 1.537 12 H HN 0.078 nan 8.280 nan 0.000 0.547 13 M N 1.506 121.065 119.600 -0.069 0.000 2.129 13 M HA 0.220 4.694 4.480 -0.009 0.000 0.348 13 M C -0.645 175.736 176.300 0.135 0.000 1.116 13 M CA -0.319 55.016 55.300 0.058 0.000 1.022 13 M CB 1.562 34.209 32.600 0.078 0.000 1.599 13 M HN -0.031 nan 8.290 nan 0.000 0.449 14 D N 1.273 121.761 120.400 0.147 0.000 2.405 14 D HA 0.316 4.951 4.640 -0.009 0.000 0.264 14 D C -0.069 176.361 176.300 0.217 0.000 1.240 14 D CA -0.031 54.066 54.000 0.162 0.000 0.893 14 D CB 0.874 41.785 40.800 0.184 0.000 1.198 14 D HN 0.405 nan 8.370 nan 0.000 0.514 15 S N 0.118 115.898 115.700 0.133 0.000 2.650 15 S HA -0.052 4.412 4.470 -0.009 0.000 0.219 15 S C 1.927 176.577 174.600 0.083 0.000 0.960 15 S CA 0.466 58.735 58.200 0.116 0.000 0.925 15 S CB 0.101 63.352 63.200 0.085 0.000 0.775 15 S HN 0.569 nan 8.310 nan 0.000 0.525 16 S N 1.140 116.885 115.700 0.075 0.000 2.377 16 S HA 0.006 4.470 4.470 -0.009 0.000 0.223 16 S C 0.861 175.464 174.600 0.005 0.000 1.030 16 S CA 0.371 58.590 58.200 0.032 0.000 0.970 16 S CB -0.282 62.929 63.200 0.017 0.000 0.830 16 S HN 0.343 nan 8.310 nan 0.000 0.473 17 T N 1.748 116.292 114.554 -0.017 0.000 2.887 17 T HA 0.526 4.871 4.350 -0.009 0.000 0.288 17 T C 0.986 175.567 174.700 -0.199 0.000 1.021 17 T CA -0.190 61.840 62.100 -0.118 0.000 1.000 17 T CB 1.855 70.621 68.868 -0.170 0.000 1.034 17 T HN 0.334 nan 8.240 nan 0.000 0.467 18 S N 0.403 116.005 115.700 -0.163 0.000 2.481 18 S HA 0.384 4.849 4.470 -0.009 0.000 0.231 18 S C 0.761 175.225 174.600 -0.226 0.000 0.996 18 S CA 0.235 58.362 58.200 -0.121 0.000 0.942 18 S CB -0.132 63.027 63.200 -0.068 0.000 0.768 18 S HN 1.126 nan 8.310 nan 0.000 0.520 19 A N -0.010 122.545 122.820 -0.442 0.000 2.586 19 A HA 0.764 5.079 4.320 -0.009 0.000 0.291 19 A C -0.609 176.601 177.584 -0.624 0.000 1.062 19 A CA -0.544 51.207 52.037 -0.477 0.000 0.666 19 A CB 0.168 19.045 19.000 -0.206 0.000 1.281 19 A HN 1.027 nan 8.150 nan 0.000 0.421 20 A N 0.711 123.179 122.820 -0.588 0.000 2.524 20 A HA 0.476 4.791 4.320 -0.009 0.000 0.250 20 A C 1.160 178.567 177.584 -0.294 0.000 1.078 20 A CA 0.652 52.269 52.037 -0.700 0.000 0.761 20 A CB -0.332 18.316 19.000 -0.587 0.000 1.012 20 A HN 1.307 nan 8.150 nan 0.000 0.500 21 S N 1.061 116.679 115.700 -0.136 0.000 2.368 21 S HA -0.003 4.462 4.470 -0.009 0.000 0.224 21 S C 1.099 175.696 174.600 -0.005 0.000 1.029 21 S CA 1.273 59.453 58.200 -0.033 0.000 0.988 21 S CB -0.273 62.949 63.200 0.036 0.000 0.838 21 S HN 1.249 nan 8.310 nan 0.000 0.462 22 S N -0.366 115.358 115.700 0.040 0.000 2.752 22 S HA 0.397 4.861 4.470 -0.009 0.000 0.284 22 S C 0.795 175.435 174.600 0.067 0.000 1.189 22 S CA -0.107 58.117 58.200 0.041 0.000 0.835 22 S CB 1.165 64.389 63.200 0.041 0.000 1.192 22 S HN 0.183 nan 8.310 nan 0.000 0.506 23 S N 0.283 116.015 115.700 0.054 0.000 2.447 23 S HA -0.085 4.379 4.470 -0.009 0.000 0.233 23 S C 1.030 175.684 174.600 0.091 0.000 1.006 23 S CA 1.545 59.784 58.200 0.066 0.000 0.957 23 S CB -0.873 62.355 63.200 0.046 0.000 0.773 23 S HN 0.715 nan 8.310 nan 0.000 0.507 24 N N -0.067 118.682 118.700 0.082 0.000 2.322 24 N HA 0.176 4.911 4.740 -0.009 0.000 0.194 24 N C 0.890 176.443 175.510 0.071 0.000 1.126 24 N CA -0.198 52.894 53.050 0.070 0.000 0.845 24 N CB -0.382 38.127 38.487 0.035 0.000 0.976 24 N HN 0.539 nan 8.380 nan 0.000 0.475 25 Y N 0.077 120.366 120.300 -0.018 0.000 2.081 25 Y HA -0.376 4.168 4.550 -0.009 0.000 0.280 25 Y C 2.083 177.939 175.900 -0.073 0.000 1.163 25 Y CA 1.858 59.925 58.100 -0.054 0.000 1.135 25 Y CB -0.547 37.885 38.460 -0.047 0.000 0.970 25 Y HN 0.162 nan 8.280 nan 0.000 0.498 26 c N 0.809 119.470 118.600 0.100 0.000 2.429 26 c HA -0.176 4.388 4.570 -0.009 0.000 0.277 26 c C 2.501 176.507 174.090 -0.140 0.000 1.262 26 c CA 1.207 57.522 56.329 -0.024 0.000 1.733 26 c CB -1.423 41.168 42.510 0.135 0.000 2.010 26 c HN 0.647 nan 8.230 nan 0.000 0.483 27 N N 0.662 119.375 118.700 0.022 0.000 2.061 27 N HA -0.178 4.556 4.740 -0.009 0.000 0.193 27 N C 1.848 177.322 175.510 -0.059 0.000 1.030 27 N CA 1.230 54.321 53.050 0.067 0.000 0.856 27 N CB -0.649 37.896 38.487 0.096 0.000 1.023 27 N HN 0.583 nan 8.380 nan 0.000 0.424 28 Q N -0.093 119.624 119.800 -0.138 0.000 2.046 28 Q HA -0.002 4.333 4.340 -0.009 0.000 0.200 28 Q C 1.767 177.594 176.000 -0.287 0.000 0.975 28 Q CA 0.915 56.605 55.803 -0.188 0.000 0.836 28 Q CB 0.022 28.640 28.738 -0.199 0.000 0.896 28 Q HN 0.295 nan 8.270 nan 0.000 0.428 29 M N -0.297 119.014 119.600 -0.482 0.000 2.200 29 M HA -0.095 4.380 4.480 -0.009 0.000 0.265 29 M C 2.079 178.189 176.300 -0.316 0.000 1.066 29 M CA 0.970 55.901 55.300 -0.615 0.000 1.127 29 M CB -0.705 31.147 32.600 -1.247 0.000 1.379 29 M HN 0.215 nan 8.290 nan 0.000 0.420 30 M N -0.192 119.260 119.600 -0.246 0.000 2.213 30 M HA -0.170 4.304 4.480 -0.009 0.000 0.263 30 M C 2.042 178.290 176.300 -0.088 0.000 1.062 30 M CA 1.389 56.581 55.300 -0.181 0.000 1.105 30 M CB -1.220 31.063 32.600 -0.528 0.000 1.385 30 M HN 0.277 nan 8.290 nan 0.000 0.417 31 K N 0.565 120.916 120.400 -0.081 0.000 2.001 31 K HA -0.114 4.200 4.320 -0.009 0.000 0.208 31 K C 2.061 178.630 176.600 -0.052 0.000 1.048 31 K CA 1.850 58.116 56.287 -0.036 0.000 0.932 31 K CB 0.014 32.496 32.500 -0.031 0.000 0.715 31 K HN 0.353 nan 8.250 nan 0.000 0.437 32 S N 0.224 115.866 115.700 -0.096 0.000 2.474 32 S HA -0.004 4.460 4.470 -0.009 0.000 0.235 32 S C 1.414 175.971 174.600 -0.070 0.000 0.997 32 S CA 0.371 58.516 58.200 -0.092 0.000 0.949 32 S CB -0.027 63.095 63.200 -0.131 0.000 0.766 32 S HN 0.221 nan 8.310 nan 0.000 0.517 33 R N 1.335 121.800 120.500 -0.057 0.000 2.427 33 R HA 0.293 4.627 4.340 -0.009 0.000 0.262 33 R C -0.212 176.073 176.300 -0.024 0.000 0.943 33 R CA -0.056 56.029 56.100 -0.025 0.000 1.081 33 R CB -0.945 29.378 30.300 0.039 0.000 1.166 33 R HN 0.377 nan 8.270 nan 0.000 0.534 34 N N 0.493 119.182 118.700 -0.019 0.000 2.776 34 N HA -0.163 4.571 4.740 -0.009 0.000 0.249 34 N C 0.209 175.717 175.510 -0.003 0.000 1.111 34 N CA 0.616 53.662 53.050 -0.006 0.000 0.711 34 N CB -1.579 36.904 38.487 -0.007 0.000 1.065 34 N HN 0.301 nan 8.380 nan 0.000 0.556 35 L N -0.501 120.719 121.223 -0.006 0.000 2.667 35 L HA 0.155 4.489 4.340 -0.009 0.000 0.232 35 L C 1.501 178.407 176.870 0.059 0.000 1.138 35 L CA 1.038 55.874 54.840 -0.006 0.000 0.921 35 L CB 0.096 42.120 42.059 -0.058 0.000 1.180 35 L HN 0.281 nan 8.230 nan 0.000 0.487 36 T N -4.995 109.613 114.554 0.091 0.000 3.145 36 T HA 0.133 4.478 4.350 -0.009 0.000 0.281 36 T C 0.572 175.400 174.700 0.213 0.000 1.003 36 T CA -0.413 61.796 62.100 0.182 0.000 0.901 36 T CB 0.307 69.300 68.868 0.208 0.000 1.112 36 T HN -0.149 nan 8.240 nan 0.000 0.535 37 K N 2.102 122.577 120.400 0.124 0.000 2.312 37 K HA 0.199 4.514 4.320 -0.009 0.000 0.287 37 K C -0.093 176.538 176.600 0.051 0.000 1.062 37 K CA 0.401 56.760 56.287 0.120 0.000 0.934 37 K CB 0.512 33.048 32.500 0.060 0.000 1.027 37 K HN 0.206 nan 8.250 nan 0.000 0.478 38 D N 1.194 121.628 120.400 0.056 0.000 2.734 38 D HA -0.243 4.391 4.640 -0.009 0.000 0.194 38 D C -0.123 175.663 176.300 -0.858 0.000 1.459 38 D CA 1.811 55.669 54.000 -0.236 0.000 1.925 38 D CB -0.488 40.236 40.800 -0.128 0.000 1.370 38 D HN 0.763 nan 8.370 nan 0.000 0.511 39 R N -0.687 119.475 120.500 -0.563 0.000 2.734 39 R HA 0.725 5.059 4.340 -0.009 0.000 0.271 39 R C -1.164 175.090 176.300 -0.076 0.000 1.021 39 R CA -0.672 55.110 56.100 -0.529 0.000 0.893 39 R CB 0.729 30.849 30.300 -0.300 0.000 1.244 39 R HN 0.078 nan 8.270 nan 0.000 0.464 40 c N 1.576 120.207 118.600 0.053 0.000 2.442 40 c HA 0.362 4.927 4.570 -0.009 0.000 0.362 40 c C 0.278 174.446 174.090 0.129 0.000 1.242 40 c CA -0.499 55.928 56.329 0.163 0.000 1.741 40 c CB -0.498 42.079 42.510 0.112 0.000 2.378 40 c HN 0.745 nan 8.230 nan 0.000 0.549 41 K N 4.530 125.031 120.400 0.167 0.000 2.419 41 K HA 0.054 4.369 4.320 -0.009 0.000 0.282 41 K C -1.567 175.160 176.600 0.213 0.000 1.056 41 K CA -0.704 55.658 56.287 0.124 0.000 1.035 41 K CB 0.717 33.250 32.500 0.056 0.000 0.921 41 K HN 0.373 nan 8.250 nan 0.000 0.472 42 P HA -0.108 nan 4.420 nan 0.000 0.216 42 P C -0.593 176.816 177.300 0.181 0.000 1.153 42 P CA 0.595 63.770 63.100 0.125 0.000 0.844 42 P CB 0.359 32.095 31.700 0.060 0.000 0.787 43 V N -0.627 119.361 119.914 0.124 0.000 2.686 43 V HA 0.510 4.625 4.120 -0.009 0.000 0.306 43 V C -0.816 175.281 176.094 0.004 0.000 1.065 43 V CA -0.579 61.773 62.300 0.087 0.000 0.894 43 V CB 1.858 33.720 31.823 0.065 0.000 1.004 43 V HN -0.050 nan 8.190 nan 0.000 0.424 44 N N 1.364 120.020 118.700 -0.073 0.000 2.452 44 N HA 0.524 5.258 4.740 -0.009 0.000 0.277 44 N C -1.158 174.127 175.510 -0.375 0.000 1.078 44 N CA -0.270 52.627 53.050 -0.254 0.000 0.947 44 N CB 2.259 40.509 38.487 -0.395 0.000 1.655 44 N HN 0.623 nan 8.380 nan 0.000 0.490 45 T N 2.804 117.044 114.554 -0.524 0.000 2.795 45 T HA 0.503 4.847 4.350 -0.009 0.000 0.282 45 T C -0.862 173.380 174.700 -0.764 0.000 0.980 45 T CA -0.076 61.657 62.100 -0.613 0.000 1.012 45 T CB 0.159 68.510 68.868 -0.862 0.000 0.936 45 T HN 0.240 nan 8.240 nan 0.000 0.457 46 F N 1.644 121.411 119.950 -0.305 0.000 2.443 46 F HA 0.564 5.085 4.527 -0.010 0.000 0.335 46 F C 0.065 175.580 175.800 -0.476 0.000 1.104 46 F CA -1.032 56.777 58.000 -0.319 0.000 1.013 46 F CB 1.424 40.339 39.000 -0.142 0.000 1.136 46 F HN 0.173 nan 8.300 nan 0.000 0.470 47 V N 3.317 123.107 119.914 -0.207 0.000 2.398 47 V HA 0.247 4.362 4.120 -0.009 0.000 0.286 47 V C -0.281 175.699 176.094 -0.189 0.000 1.026 47 V CA -0.821 61.361 62.300 -0.197 0.000 0.868 47 V CB 1.031 32.860 31.823 0.010 0.000 0.982 47 V HN 0.630 nan 8.190 nan 0.000 0.443 48 H N 3.863 122.972 119.070 0.066 0.000 2.483 48 H HA 0.517 5.067 4.556 -0.010 0.000 0.224 48 H C -0.179 175.172 175.328 0.038 0.000 1.690 48 H CA -0.250 55.822 56.048 0.040 0.000 1.217 48 H CB 0.274 30.034 29.762 -0.004 0.000 1.619 48 H HN 0.619 nan 8.280 nan 0.000 0.528 49 E N 0.570 120.847 120.200 0.129 0.000 2.410 49 E HA 0.225 4.569 4.350 -0.009 0.000 0.269 49 E C 0.017 176.673 176.600 0.093 0.000 0.937 49 E CA -0.809 55.650 56.400 0.099 0.000 0.793 49 E CB 1.885 31.635 29.700 0.084 0.000 1.314 49 E HN 0.343 nan 8.360 nan 0.000 0.447 50 S N 0.163 115.908 115.700 0.074 0.000 2.573 50 S HA -0.004 4.460 4.470 -0.009 0.000 0.277 50 S C 1.227 175.873 174.600 0.077 0.000 1.346 50 S CA -0.473 57.767 58.200 0.068 0.000 1.034 50 S CB 0.509 63.740 63.200 0.051 0.000 0.879 50 S HN 0.537 nan 8.310 nan 0.000 0.528 51 L N 2.835 124.105 121.223 0.078 0.000 2.042 51 L HA -0.017 4.318 4.340 -0.009 0.000 0.210 51 L C 2.613 179.520 176.870 0.062 0.000 1.076 51 L CA 2.442 57.334 54.840 0.087 0.000 0.749 51 L CB -1.586 40.522 42.059 0.082 0.000 0.893 51 L HN 0.969 nan 8.230 nan 0.000 0.432 52 A N -0.842 122.005 122.820 0.045 0.000 1.908 52 A HA -0.251 4.064 4.320 -0.009 0.000 0.218 52 A C 2.014 179.613 177.584 0.025 0.000 1.181 52 A CA 2.030 54.084 52.037 0.029 0.000 0.627 52 A CB -0.895 18.121 19.000 0.027 0.000 0.818 52 A HN 0.525 nan 8.150 nan 0.000 0.445 53 D N -0.549 119.873 120.400 0.037 0.000 2.144 53 D HA -0.080 4.554 4.640 -0.009 0.000 0.199 53 D C 2.026 178.345 176.300 0.031 0.000 0.984 53 D CA 1.323 55.344 54.000 0.035 0.000 0.834 53 D CB -0.298 40.529 40.800 0.046 0.000 0.955 53 D HN 0.225 nan 8.370 nan 0.000 0.465 54 V N 0.606 120.552 119.914 0.054 0.000 2.379 54 V HA -0.208 3.906 4.120 -0.009 0.000 0.245 54 V C 2.361 178.450 176.094 -0.009 0.000 1.044 54 V CA 1.414 63.753 62.300 0.066 0.000 1.036 54 V CB -0.489 31.434 31.823 0.167 0.000 0.664 54 V HN 0.182 nan 8.190 nan 0.000 0.453 55 Q N 0.060 119.849 119.800 -0.018 0.000 2.170 55 Q HA -0.162 4.172 4.340 -0.009 0.000 0.203 55 Q C 2.337 178.275 176.000 -0.103 0.000 0.976 55 Q CA 1.646 57.400 55.803 -0.081 0.000 0.858 55 Q CB -0.418 28.292 28.738 -0.048 0.000 0.907 55 Q HN 0.672 nan 8.270 nan 0.000 0.433 56 A N 0.335 123.116 122.820 -0.064 0.000 2.070 56 A HA -0.109 4.205 4.320 -0.009 0.000 0.220 56 A C 2.222 179.730 177.584 -0.127 0.000 1.159 56 A CA 0.909 52.904 52.037 -0.071 0.000 0.656 56 A CB -0.445 18.538 19.000 -0.028 0.000 0.800 56 A HN 0.217 nan 8.150 nan 0.000 0.453 57 V N -0.815 119.018 119.914 -0.134 0.000 2.568 57 V HA -0.321 3.793 4.120 -0.009 0.000 0.253 57 V C 2.322 178.252 176.094 -0.274 0.000 1.072 57 V CA 1.843 64.041 62.300 -0.170 0.000 1.084 57 V CB -1.196 30.565 31.823 -0.103 0.000 0.676 57 V HN 0.718 nan 8.190 nan 0.000 0.469 58 c N -0.113 118.260 118.600 -0.378 0.000 2.443 58 c HA -0.034 4.530 4.570 -0.009 0.000 0.290 58 c C 2.332 175.995 174.090 -0.711 0.000 1.476 58 c CA 0.975 56.863 56.329 -0.734 0.000 1.772 58 c CB -1.441 40.712 42.510 -0.595 0.000 1.714 58 c HN 0.552 nan 8.230 nan 0.000 0.562 59 S N -0.575 114.912 115.700 -0.356 0.000 2.593 59 S HA 0.127 4.591 4.470 -0.009 0.000 0.236 59 S C 0.797 175.322 174.600 -0.125 0.000 0.991 59 S CA -0.142 57.947 58.200 -0.185 0.000 0.963 59 S CB 0.240 63.390 63.200 -0.082 0.000 0.865 59 S HN 0.692 nan 8.310 nan 0.000 0.488 60 Q N 1.323 120.991 119.800 -0.219 0.000 3.078 60 Q HA 0.352 4.686 4.340 -0.009 0.000 0.209 60 Q C 0.075 175.981 176.000 -0.156 0.000 1.169 60 Q CA -0.635 54.861 55.803 -0.512 0.000 0.335 60 Q CB 0.277 28.405 28.738 -1.016 0.000 5.772 60 Q HN 0.049 nan 8.270 nan 0.000 0.311 61 K N 2.385 122.645 120.400 -0.232 0.000 2.292 61 K HA 0.070 4.384 4.320 -0.009 0.000 0.290 61 K C -0.609 176.008 176.600 0.027 0.000 1.083 61 K CA 0.027 56.356 56.287 0.069 0.000 0.918 61 K CB 0.058 32.634 32.500 0.126 0.000 1.089 61 K HN 0.368 nan 8.250 nan 0.000 0.473 62 N N 3.801 122.497 118.700 -0.007 0.000 2.468 62 N HA 0.048 4.783 4.740 -0.009 0.000 0.265 62 N C -0.683 174.684 175.510 -0.238 0.000 1.199 62 N CA -0.238 52.612 53.050 -0.334 0.000 0.928 62 N CB 0.651 39.010 38.487 -0.214 0.000 1.059 62 N HN 0.356 nan 8.380 nan 0.000 0.467 63 V N 0.397 120.122 119.914 -0.315 0.000 3.130 63 V HA 0.789 4.903 4.120 -0.009 0.000 0.310 63 V C -0.138 175.841 176.094 -0.191 0.000 1.158 63 V CA -1.214 60.973 62.300 -0.189 0.000 1.029 63 V CB 1.006 32.747 31.823 -0.138 0.000 1.057 63 V HN 0.698 nan 8.190 nan 0.000 0.436 64 A N 1.055 123.801 122.820 -0.124 0.000 2.445 64 A HA 0.560 4.874 4.320 -0.009 0.000 0.242 64 A C 0.476 178.005 177.584 -0.091 0.000 1.075 64 A CA 0.001 51.977 52.037 -0.101 0.000 0.777 64 A CB -0.169 18.789 19.000 -0.069 0.000 1.013 64 A HN 1.235 nan 8.150 nan 0.000 0.493 65 c N 1.296 119.850 118.600 -0.077 0.000 2.500 65 c HA 0.239 4.803 4.570 -0.009 0.000 0.367 65 c C 2.082 176.151 174.090 -0.034 0.000 1.283 65 c CA -0.564 55.735 56.329 -0.050 0.000 2.456 65 c CB 0.445 42.929 42.510 -0.044 0.000 2.457 65 c HN 1.052 nan 8.230 nan 0.000 0.632 66 K N 1.516 121.911 120.400 -0.009 0.000 2.113 66 K HA -0.188 4.127 4.320 -0.009 0.000 0.208 66 K C 1.500 178.091 176.600 -0.015 0.000 1.047 66 K CA 2.079 58.365 56.287 -0.003 0.000 0.928 66 K CB -0.207 32.309 32.500 0.027 0.000 0.716 66 K HN 0.781 nan 8.250 nan 0.000 0.446 67 N N -0.495 118.186 118.700 -0.030 0.000 2.461 67 N HA -0.024 4.710 4.740 -0.009 0.000 0.188 67 N C 0.975 176.462 175.510 -0.037 0.000 1.134 67 N CA 1.112 54.138 53.050 -0.040 0.000 0.878 67 N CB 0.474 38.920 38.487 -0.068 0.000 0.972 67 N HN 0.280 nan 8.380 nan 0.000 0.456 68 G N -1.226 107.553 108.800 -0.036 0.000 2.217 68 G HA2 -0.280 3.674 3.960 -0.009 0.000 0.246 68 G HA3 -0.280 3.674 3.960 -0.009 0.000 0.246 68 G C -0.085 174.792 174.900 -0.039 0.000 0.990 68 G CA 0.032 45.112 45.100 -0.035 0.000 0.627 68 G HN 0.403 nan 8.290 nan 0.000 0.522 69 Q N 0.580 120.354 119.800 -0.044 0.000 2.454 69 Q HA 0.432 4.767 4.340 -0.009 0.000 0.247 69 Q C 1.417 177.383 176.000 -0.056 0.000 1.028 69 Q CA 1.188 56.965 55.803 -0.043 0.000 0.910 69 Q CB 0.885 29.597 28.738 -0.044 0.000 1.276 69 Q HN 0.673 nan 8.270 nan 0.000 0.489 70 T N -2.097 112.425 114.554 -0.054 0.000 3.228 70 T HA 0.094 4.438 4.350 -0.009 0.000 0.278 70 T C 0.389 175.020 174.700 -0.115 0.000 1.014 70 T CA -0.486 61.562 62.100 -0.086 0.000 0.904 70 T CB -0.193 68.634 68.868 -0.068 0.000 1.110 70 T HN 0.518 nan 8.240 nan 0.000 0.541 71 N N 0.414 119.070 118.700 -0.073 0.000 2.320 71 N HA 0.151 4.885 4.740 -0.009 0.000 0.237 71 N C -0.329 175.127 175.510 -0.090 0.000 1.129 71 N CA -0.431 52.615 53.050 -0.008 0.000 0.854 71 N CB -0.685 37.873 38.487 0.119 0.000 1.083 71 N HN 0.299 nan 8.380 nan 0.000 0.504 72 c N 0.531 118.962 118.600 -0.281 0.000 2.364 72 c HA 0.572 5.136 4.570 -0.009 0.000 0.356 72 c C -0.652 173.082 174.090 -0.593 0.000 1.201 72 c CA -0.321 55.857 56.329 -0.252 0.000 2.227 72 c CB -0.300 42.120 42.510 -0.151 0.000 2.387 72 c HN 0.421 nan 8.230 nan 0.000 0.546 73 Y N 0.730 120.963 120.300 -0.113 0.000 2.433 73 Y HA 0.407 4.951 4.550 -0.010 0.000 0.337 73 Y C -0.045 175.769 175.900 -0.144 0.000 1.026 73 Y CA -0.408 57.618 58.100 -0.123 0.000 1.037 73 Y CB 1.054 39.431 38.460 -0.139 0.000 1.245 73 Y HN 0.581 nan 8.280 nan 0.000 0.443 74 Q N 2.517 122.307 119.800 -0.018 0.000 2.257 74 Q HA 0.417 4.752 4.340 -0.009 0.000 0.255 74 Q C -0.412 175.560 176.000 -0.047 0.000 0.920 74 Q CA -0.702 55.078 55.803 -0.038 0.000 0.927 74 Q CB 1.342 30.052 28.738 -0.046 0.000 1.229 74 Q HN 0.833 nan 8.270 nan 0.000 0.433 75 S N 3.463 119.167 115.700 0.006 0.000 2.549 75 S HA 0.022 4.486 4.470 -0.009 0.000 0.286 75 S C 0.544 175.256 174.600 0.187 0.000 1.314 75 S CA -0.335 57.879 58.200 0.022 0.000 1.062 75 S CB 0.283 63.527 63.200 0.073 0.000 0.865 75 S HN 0.625 nan 8.310 nan 0.000 0.498 76 Y N 2.499 122.889 120.300 0.150 0.000 2.224 76 Y HA 0.026 4.570 4.550 -0.009 0.000 0.289 76 Y C 1.716 177.774 175.900 0.263 0.000 1.146 76 Y CA 0.335 58.530 58.100 0.157 0.000 1.182 76 Y CB -0.858 37.657 38.460 0.093 0.000 0.983 76 Y HN 0.586 nan 8.280 nan 0.000 0.524 77 S N -0.282 115.611 115.700 0.322 0.000 2.654 77 S HA 0.327 4.792 4.470 -0.009 0.000 0.283 77 S C 0.312 174.841 174.600 -0.118 0.000 1.180 77 S CA -0.668 57.611 58.200 0.133 0.000 1.021 77 S CB 1.181 64.434 63.200 0.088 0.000 1.018 77 S HN 0.331 nan 8.310 nan 0.000 0.532 78 T N 0.329 114.671 114.554 -0.352 0.000 2.898 78 T HA 0.548 4.892 4.350 -0.009 0.000 0.301 78 T C -0.199 174.421 174.700 -0.134 0.000 1.049 78 T CA -0.393 61.462 62.100 -0.409 0.000 1.095 78 T CB -0.011 68.655 68.868 -0.337 0.000 0.976 78 T HN 0.483 nan 8.240 nan 0.000 0.539 79 M N 1.736 121.290 119.600 -0.077 0.000 2.572 79 M HA 0.363 4.838 4.480 -0.009 0.000 0.299 79 M C 0.127 176.438 176.300 0.018 0.000 1.205 79 M CA -0.915 54.385 55.300 -0.001 0.000 0.876 79 M CB 2.623 35.245 32.600 0.037 0.000 1.728 79 M HN 0.769 nan 8.290 nan 0.000 0.458 80 S N 3.453 119.182 115.700 0.048 0.000 2.465 80 S HA 0.500 4.964 4.470 -0.009 0.000 0.280 80 S C -0.604 174.045 174.600 0.081 0.000 1.232 80 S CA -0.534 57.718 58.200 0.086 0.000 1.066 80 S CB -0.456 62.819 63.200 0.126 0.000 0.929 80 S HN 0.542 nan 8.310 nan 0.000 0.494 81 I N 1.910 122.513 120.570 0.055 0.000 3.042 81 I HA 0.711 4.875 4.170 -0.009 0.000 0.310 81 I C -0.809 175.308 176.117 -0.001 0.000 1.117 81 I CA -0.808 60.461 61.300 -0.051 0.000 1.003 81 I CB 2.498 40.486 38.000 -0.019 0.000 1.228 81 I HN 0.316 nan 8.210 nan 0.000 0.443 82 T N 1.890 116.411 114.554 -0.055 0.000 2.840 82 T HA 0.346 4.691 4.350 -0.009 0.000 0.287 82 T C -1.067 173.671 174.700 0.062 0.000 0.991 82 T CA -0.402 61.728 62.100 0.049 0.000 0.964 82 T CB 1.065 69.983 68.868 0.084 0.000 0.954 82 T HN 0.499 nan 8.240 nan 0.000 0.438 83 D N 2.072 122.505 120.400 0.056 0.000 2.249 83 D HA 0.321 4.955 4.640 -0.009 0.000 0.246 83 D C -0.435 175.928 176.300 0.105 0.000 1.114 83 D CA -0.169 53.859 54.000 0.047 0.000 0.854 83 D CB 1.049 41.876 40.800 0.045 0.000 1.132 83 D HN 0.484 nan 8.370 nan 0.000 0.461 84 c N 3.363 122.021 118.600 0.097 0.000 2.281 84 c HA 0.534 5.098 4.570 -0.009 0.000 0.323 84 c C 0.520 174.729 174.090 0.198 0.000 1.270 84 c CA -0.786 55.633 56.329 0.150 0.000 1.559 84 c CB 0.174 42.723 42.510 0.065 0.000 2.239 84 c HN 0.496 nan 8.230 nan 0.000 0.488 85 R N 2.277 122.947 120.500 0.283 0.000 2.532 85 R HA 0.321 4.656 4.340 -0.009 0.000 0.297 85 R C -0.390 176.043 176.300 0.222 0.000 0.984 85 R CA -0.339 55.907 56.100 0.243 0.000 0.884 85 R CB 1.150 31.525 30.300 0.125 0.000 1.182 85 R HN 0.891 nan 8.270 nan 0.000 0.442 86 E N 2.141 122.388 120.200 0.078 0.000 2.442 86 E HA -0.032 4.312 4.350 -0.009 0.000 0.262 86 E C -0.286 176.233 176.600 -0.134 0.000 1.004 86 E CA 0.207 56.432 56.400 -0.293 0.000 0.928 86 E CB 0.731 30.256 29.700 -0.292 0.000 0.937 86 E HN 0.633 nan 8.360 nan 0.000 0.446 87 T N 1.012 115.469 114.554 -0.161 0.000 2.813 87 T HA 0.182 4.527 4.350 -0.009 0.000 0.297 87 T C 1.292 175.953 174.700 -0.065 0.000 1.036 87 T CA -0.324 61.731 62.100 -0.074 0.000 1.044 87 T CB 1.389 70.221 68.868 -0.059 0.000 0.993 87 T HN 0.530 nan 8.240 nan 0.000 0.535 88 G N 0.278 109.057 108.800 -0.034 0.000 2.448 88 G HA2 -0.130 3.824 3.960 -0.009 0.000 0.219 88 G HA3 -0.130 3.824 3.960 -0.009 0.000 0.219 88 G C 1.554 176.437 174.900 -0.029 0.000 1.127 88 G CA 0.680 45.765 45.100 -0.025 0.000 0.766 88 G HN 0.957 nan 8.290 nan 0.000 0.552 89 S N -0.589 115.091 115.700 -0.033 0.000 2.535 89 S HA 0.271 4.736 4.470 -0.009 0.000 0.214 89 S C 1.147 175.722 174.600 -0.041 0.000 0.980 89 S CA 0.348 58.530 58.200 -0.030 0.000 0.907 89 S CB 0.144 63.330 63.200 -0.023 0.000 0.790 89 S HN 0.209 nan 8.310 nan 0.000 0.510 90 S N 2.056 117.715 115.700 -0.068 0.000 2.537 90 S HA 0.252 4.717 4.470 -0.009 0.000 0.286 90 S C -0.381 174.189 174.600 -0.050 0.000 1.299 90 S CA -0.217 57.929 58.200 -0.090 0.000 1.067 90 S CB 0.173 63.260 63.200 -0.187 0.000 0.864 90 S HN 0.562 nan 8.310 nan 0.000 0.494 91 K N 4.441 124.825 120.400 -0.026 0.000 2.601 91 K HA 0.174 4.488 4.320 -0.009 0.000 0.249 91 K C -1.359 175.267 176.600 0.044 0.000 0.966 91 K CA -0.761 55.536 56.287 0.017 0.000 0.827 91 K CB 0.834 33.338 32.500 0.006 0.000 1.178 91 K HN 0.733 nan 8.250 nan 0.000 0.437 92 Y N 5.913 126.197 120.300 -0.026 0.000 2.811 92 Y HA -0.002 4.547 4.550 -0.001 0.000 0.334 92 Y C -1.424 174.472 175.900 -0.007 0.000 1.247 92 Y CA -0.472 57.622 58.100 -0.011 0.000 1.526 92 Y CB 0.838 39.297 38.460 -0.003 0.000 1.284 92 Y HN 0.547 nan 8.280 nan 0.000 0.586 93 P HA 0.032 nan 4.420 nan 0.000 0.257 93 P C -0.862 176.211 177.300 -0.379 0.000 1.281 93 P CA 0.490 62.964 63.100 -1.044 0.000 0.826 93 P CB 0.299 31.480 31.700 -0.864 0.000 1.237 94 N N 0.614 119.202 118.700 -0.187 0.000 3.234 94 N HA 0.114 4.848 4.740 -0.009 0.000 0.272 94 N C -0.312 175.172 175.510 -0.042 0.000 1.254 94 N CA -0.203 52.793 53.050 -0.090 0.000 1.087 94 N CB 0.061 38.505 38.487 -0.072 0.000 1.356 94 N HN 0.096 nan 8.380 nan 0.000 0.511 95 c N 1.169 119.769 118.600 0.000 0.000 2.644 95 c HA 0.618 5.183 4.570 -0.009 0.000 0.417 95 c C 1.031 175.095 174.090 -0.044 0.000 1.304 95 c CA -0.569 55.755 56.329 -0.008 0.000 2.035 95 c CB -0.508 42.094 42.510 0.153 0.000 2.673 95 c HN 0.611 nan 8.230 nan 0.000 0.602 96 A N 2.822 125.498 122.820 -0.240 0.000 2.455 96 A HA 0.795 5.110 4.320 -0.009 0.000 0.300 96 A C -1.532 175.829 177.584 -0.373 0.000 1.040 96 A CA -0.382 51.565 52.037 -0.151 0.000 0.697 96 A CB 0.774 19.727 19.000 -0.079 0.000 1.265 96 A HN 0.791 nan 8.150 nan 0.000 0.407 97 Y N 1.306 121.628 120.300 0.037 0.000 2.499 97 Y HA 0.498 5.042 4.550 -0.011 0.000 0.347 97 Y C 0.247 176.178 175.900 0.052 0.000 0.987 97 Y CA -0.898 57.231 58.100 0.049 0.000 1.044 97 Y CB 2.054 40.553 38.460 0.064 0.000 1.245 97 Y HN 0.461 nan 8.280 nan 0.000 0.461 98 K N 1.884 122.403 120.400 0.198 0.000 2.201 98 K HA 0.400 4.714 4.320 -0.009 0.000 0.278 98 K C -0.715 175.988 176.600 0.172 0.000 1.027 98 K CA -0.363 56.011 56.287 0.146 0.000 0.909 98 K CB 1.414 33.969 32.500 0.093 0.000 1.062 98 K HN 0.629 nan 8.250 nan 0.000 0.465 99 T N 2.335 116.977 114.554 0.147 0.000 2.749 99 T HA 0.292 4.636 4.350 -0.009 0.000 0.287 99 T C -0.319 174.436 174.700 0.092 0.000 0.970 99 T CA -0.285 61.904 62.100 0.148 0.000 0.980 99 T CB 0.696 69.662 68.868 0.164 0.000 0.924 99 T HN 0.327 nan 8.240 nan 0.000 0.456 100 T N 3.774 118.376 114.554 0.081 0.000 2.864 100 T HA 0.337 4.682 4.350 -0.009 0.000 0.299 100 T C -0.341 174.377 174.700 0.031 0.000 1.011 100 T CA -0.747 61.383 62.100 0.049 0.000 0.975 100 T CB 1.554 70.453 68.868 0.053 0.000 0.962 100 T HN 0.431 nan 8.240 nan 0.000 0.448 101 Q N 2.429 122.233 119.800 0.006 0.000 2.293 101 Q HA 0.711 5.045 4.340 -0.009 0.000 0.251 101 Q C -0.811 175.196 176.000 0.012 0.000 0.930 101 Q CA -0.182 55.617 55.803 -0.006 0.000 0.893 101 Q CB 0.787 29.501 28.738 -0.040 0.000 1.215 101 Q HN 0.904 nan 8.270 nan 0.000 0.425 102 A N 3.935 126.769 122.820 0.022 0.000 2.610 102 A HA 0.585 4.900 4.320 -0.009 0.000 0.291 102 A C -1.467 176.132 177.584 0.024 0.000 1.086 102 A CA -0.874 51.178 52.037 0.024 0.000 0.677 102 A CB 1.465 20.484 19.000 0.031 0.000 1.278 102 A HN 0.836 nan 8.150 nan 0.000 0.414 103 N N 0.998 119.706 118.700 0.013 0.000 2.524 103 N HA 0.444 5.179 4.740 -0.009 0.000 0.261 103 N C -1.345 174.151 175.510 -0.024 0.000 0.998 103 N CA -0.280 52.767 53.050 -0.005 0.000 0.915 103 N CB 1.385 39.863 38.487 -0.015 0.000 1.187 103 N HN 0.536 nan 8.380 nan 0.000 0.507 104 K N 0.827 121.210 120.400 -0.028 0.000 2.509 104 K HA 0.374 4.689 4.320 -0.009 0.000 0.266 104 K C -0.950 175.610 176.600 -0.066 0.000 0.987 104 K CA -0.830 55.444 56.287 -0.022 0.000 0.868 104 K CB 2.079 34.618 32.500 0.066 0.000 1.421 104 K HN 0.388 nan 8.250 nan 0.000 0.444 105 H N 1.624 120.722 119.070 0.046 0.000 2.652 105 H HA 0.197 4.747 4.556 -0.009 0.000 0.349 105 H C 0.164 175.501 175.328 0.015 0.000 1.099 105 H CA -0.008 56.061 56.048 0.035 0.000 1.417 105 H CB 0.689 30.467 29.762 0.028 0.000 1.457 105 H HN 0.480 nan 8.280 nan 0.000 0.568 106 I N 0.268 120.898 120.570 0.101 0.000 2.577 106 I HA 0.496 4.661 4.170 -0.009 0.000 0.305 106 I C -0.464 175.565 176.117 -0.148 0.000 0.986 106 I CA -0.858 60.421 61.300 -0.035 0.000 1.189 106 I CB 1.384 39.421 38.000 0.062 0.000 1.355 106 I HN 0.336 nan 8.210 nan 0.000 0.476 107 I N 5.955 126.300 120.570 -0.375 0.000 2.418 107 I HA 0.469 4.633 4.170 -0.009 0.000 0.287 107 I C -0.459 175.403 176.117 -0.425 0.000 1.008 107 I CA -0.894 60.225 61.300 -0.301 0.000 1.104 107 I CB 1.919 39.782 38.000 -0.229 0.000 1.264 107 I HN 0.562 nan 8.210 nan 0.000 0.438 108 V N 2.699 122.473 119.914 -0.234 0.000 2.914 108 V HA 0.914 5.028 4.120 -0.009 0.000 0.314 108 V C -0.036 176.013 176.094 -0.075 0.000 1.084 108 V CA -0.770 61.412 62.300 -0.197 0.000 0.963 108 V CB 1.727 33.424 31.823 -0.209 0.000 1.025 108 V HN 0.737 nan 8.190 nan 0.000 0.432 109 A N 2.045 124.852 122.820 -0.022 0.000 2.331 109 A HA 0.720 5.034 4.320 -0.009 0.000 0.283 109 A C -0.030 177.486 177.584 -0.114 0.000 1.142 109 A CA -0.273 51.766 52.037 0.004 0.000 0.812 109 A CB 0.241 19.282 19.000 0.068 0.000 1.074 109 A HN 1.158 nan 8.150 nan 0.000 0.497 110 c N 1.337 119.856 118.600 -0.135 0.000 2.456 110 c HA 0.877 5.441 4.570 -0.009 0.000 0.325 110 c C 0.150 173.972 174.090 -0.447 0.000 1.217 110 c CA -0.359 55.682 56.329 -0.479 0.000 1.687 110 c CB 0.796 42.742 42.510 -0.941 0.000 2.270 110 c HN 1.005 nan 8.230 nan 0.000 0.499 111 E N 0.348 120.303 120.200 -0.409 0.000 2.388 111 E HA 0.538 4.883 4.350 -0.009 0.000 0.280 111 E C -0.292 176.315 176.600 0.012 0.000 1.019 111 E CA 0.286 56.647 56.400 -0.065 0.000 0.806 111 E CB 2.018 31.712 29.700 -0.010 0.000 1.246 111 E HN 1.390 nan 8.360 nan 0.000 0.443 112 G N 2.197 111.091 108.800 0.156 0.000 2.685 112 G HA2 -0.204 3.750 3.960 -0.009 0.000 0.387 112 G HA3 -0.204 3.750 3.960 -0.009 0.000 0.387 112 G C -1.063 173.922 174.900 0.142 0.000 1.324 112 G CA -0.233 44.932 45.100 0.109 0.000 0.878 112 G HN 0.611 nan 8.290 nan 0.000 0.527 113 N N 1.026 119.773 118.700 0.078 0.000 2.540 113 N HA 0.524 5.259 4.740 -0.009 0.000 0.275 113 N C -1.927 173.607 175.510 0.040 0.000 1.053 113 N CA -1.137 51.950 53.050 0.063 0.000 0.876 113 N CB 1.313 39.823 38.487 0.039 0.000 1.284 113 N HN 0.675 nan 8.380 nan 0.000 0.518 114 P HA 0.004 nan 4.420 nan 0.000 0.269 114 P C -1.122 176.228 177.300 0.082 0.000 1.215 114 P CA -0.022 63.109 63.100 0.051 0.000 0.780 114 P CB 0.651 32.366 31.700 0.025 0.000 0.898 115 Y N 2.857 123.120 120.300 -0.062 0.000 2.613 115 Y HA 0.332 4.877 4.550 -0.009 0.000 0.354 115 Y C 0.150 175.977 175.900 -0.122 0.000 1.063 115 Y CA -0.338 57.710 58.100 -0.087 0.000 1.384 115 Y CB -0.330 38.070 38.460 -0.100 0.000 1.199 115 Y HN 0.244 nan 8.280 nan 0.000 0.517 116 V N 3.909 123.647 119.914 -0.294 0.000 3.102 116 V HA 0.751 4.866 4.120 -0.009 0.000 0.312 116 V C -2.966 172.874 176.094 -0.424 0.000 1.135 116 V CA -3.376 58.743 62.300 -0.301 0.000 1.022 116 V CB 2.032 33.760 31.823 -0.158 0.000 1.056 116 V HN 0.428 nan 8.190 nan 0.000 0.436 117 P HA 0.274 nan 4.420 nan 0.000 0.267 117 P C 0.453 177.352 177.300 -0.670 0.000 1.205 117 P CA 0.295 62.923 63.100 -0.787 0.000 0.765 117 P CB 0.959 31.782 31.700 -1.463 0.000 0.828 118 V N -0.389 119.307 119.914 -0.363 0.000 3.432 118 V HA 0.333 4.447 4.120 -0.009 0.000 0.298 118 V C 0.213 176.439 176.094 0.221 0.000 1.464 118 V CA 0.392 62.668 62.300 -0.040 0.000 1.046 118 V CB -0.588 31.227 31.823 -0.013 0.000 0.887 118 V HN 0.605 nan 8.190 nan 0.000 0.441 119 H N -0.392 118.731 119.070 0.088 0.000 3.086 119 H HA 0.397 4.947 4.556 -0.009 0.000 0.353 119 H C -2.383 173.105 175.328 0.266 0.000 1.134 119 H CA -0.532 55.657 56.048 0.236 0.000 1.248 119 H CB 2.467 32.283 29.762 0.089 0.000 1.878 119 H HN 0.195 nan 8.280 nan 0.000 0.527 120 F N 4.531 124.183 119.950 -0.496 0.000 2.391 120 F HA 0.152 4.675 4.527 -0.008 0.000 0.359 120 F C 0.633 175.972 175.800 -0.768 0.000 1.122 120 F CA -0.167 57.504 58.000 -0.548 0.000 1.120 120 F CB 0.909 39.274 39.000 -1.057 0.000 1.142 120 F HN 0.664 nan 8.300 nan 0.000 0.483 121 D N 3.536 123.524 120.400 -0.687 0.000 2.197 121 D HA 0.363 4.997 4.640 -0.009 0.000 0.212 121 D C -0.249 175.902 176.300 -0.249 0.000 0.963 121 D CA 1.237 55.062 54.000 -0.292 0.000 0.864 121 D CB 0.447 41.188 40.800 -0.099 0.000 1.009 121 D HN 0.590 nan 8.370 nan 0.000 0.479 122 A N -1.154 121.362 122.820 -0.507 0.000 2.544 122 A HA 0.559 4.873 4.320 -0.009 0.000 0.291 122 A C -1.302 176.118 177.584 -0.274 0.000 1.055 122 A CA -0.322 51.589 52.037 -0.209 0.000 0.651 122 A CB 0.794 19.738 19.000 -0.094 0.000 1.296 122 A HN 0.130 nan 8.150 nan 0.000 0.431 123 S N -0.270 115.457 115.700 0.045 0.000 2.503 123 S HA 0.872 5.337 4.470 -0.009 0.000 0.301 123 S C -0.056 174.586 174.600 0.070 0.000 1.087 123 S CA 0.046 58.298 58.200 0.086 0.000 1.042 123 S CB 1.109 64.438 63.200 0.214 0.000 1.043 123 S HN 2.237 nan 8.310 nan 0.000 0.489 124 V N 0.000 119.967 119.914 0.088 0.000 2.409 124 V HA 0.000 4.114 4.120 -0.009 0.000 0.244 124 V CA 0.000 62.354 62.300 0.089 0.000 1.235 124 V CB 0.000 31.846 31.823 0.039 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556