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 2g4w_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 0.000 176.610 176.600 0.017 0.000 0.988 1 K CA 0.000 56.295 56.287 0.013 0.000 0.838 1 K CB 0.000 32.507 32.500 0.012 0.000 1.064 2 E N 2.495 122.706 120.200 0.018 0.000 2.316 2 E HA 0.108 4.453 4.350 -0.009 0.000 0.275 2 E C 0.042 176.660 176.600 0.030 0.000 1.029 2 E CA -0.119 56.295 56.400 0.023 0.000 0.871 2 E CB 0.826 30.539 29.700 0.022 0.000 1.022 2 E HN 0.542 nan 8.360 nan 0.000 0.418 3 T N 1.228 115.802 114.554 0.034 0.000 2.813 3 T HA 0.292 4.637 4.350 -0.009 0.000 0.297 3 T C 1.191 175.923 174.700 0.054 0.000 1.036 3 T CA -0.152 61.971 62.100 0.038 0.000 1.044 3 T CB 1.512 70.402 68.868 0.036 0.000 0.993 3 T HN 0.508 nan 8.240 nan 0.000 0.535 4 A N 1.322 124.176 122.820 0.056 0.000 1.902 4 A HA 0.202 4.517 4.320 -0.009 0.000 0.217 4 A C 2.663 180.312 177.584 0.108 0.000 1.181 4 A CA 1.690 53.776 52.037 0.082 0.000 0.623 4 A CB -1.537 17.502 19.000 0.065 0.000 0.818 4 A HN 1.239 nan 8.150 nan 0.000 0.443 5 A N -0.044 122.819 122.820 0.072 0.000 1.908 5 A HA 0.115 4.430 4.320 -0.009 0.000 0.218 5 A C 2.507 180.179 177.584 0.147 0.000 1.181 5 A CA 2.233 54.320 52.037 0.083 0.000 0.627 5 A CB -1.025 17.994 19.000 0.031 0.000 0.818 5 A HN 1.068 nan 8.150 nan 0.000 0.445 6 A N -0.386 122.494 122.820 0.100 0.000 1.930 6 A HA -0.139 4.176 4.320 -0.009 0.000 0.217 6 A C 2.118 179.757 177.584 0.092 0.000 1.175 6 A CA 1.970 54.060 52.037 0.089 0.000 0.627 6 A CB -0.441 18.592 19.000 0.055 0.000 0.815 6 A HN 0.571 nan 8.150 nan 0.000 0.443 7 K N -1.304 119.152 120.400 0.094 0.000 2.057 7 K HA -0.179 4.136 4.320 -0.009 0.000 0.207 7 K C 1.782 178.436 176.600 0.090 0.000 1.049 7 K CA 1.739 58.068 56.287 0.071 0.000 0.931 7 K CB -0.366 32.181 32.500 0.079 0.000 0.714 7 K HN 0.414 nan 8.250 nan 0.000 0.440 8 F N 2.045 122.029 119.950 0.057 0.000 2.126 8 F HA -0.182 4.341 4.527 -0.007 0.000 0.299 8 F C 1.808 177.656 175.800 0.080 0.000 1.096 8 F CA 1.777 59.850 58.000 0.122 0.000 1.255 8 F CB 0.022 39.104 39.000 0.136 0.000 0.997 8 F HN 0.145 nan 8.300 nan 0.000 0.479 9 E N -0.139 120.184 120.200 0.204 0.000 2.072 9 E HA -0.242 4.103 4.350 -0.009 0.000 0.191 9 E C 2.314 178.897 176.600 -0.030 0.000 0.985 9 E CA 1.092 57.552 56.400 0.099 0.000 0.801 9 E CB -0.254 29.532 29.700 0.143 0.000 0.750 9 E HN 0.405 nan 8.360 nan 0.000 0.452 10 R N 0.968 121.447 120.500 -0.035 0.000 2.075 10 R HA -0.146 4.188 4.340 -0.009 0.000 0.232 10 R C 2.178 178.403 176.300 -0.125 0.000 1.126 10 R CA 1.469 57.535 56.100 -0.058 0.000 0.963 10 R CB 0.084 30.356 30.300 -0.046 0.000 0.858 10 R HN 0.174 nan 8.270 nan 0.000 0.435 11 Q N -1.410 118.205 119.800 -0.310 0.000 2.172 11 Q HA -0.101 4.234 4.340 -0.009 0.000 0.200 11 Q C 0.913 176.333 176.000 -0.967 0.000 0.964 11 Q CA 0.943 56.343 55.803 -0.672 0.000 0.855 11 Q CB 0.351 28.548 28.738 -0.903 0.000 0.918 11 Q HN 0.565 nan 8.270 nan 0.000 0.444 12 H N -2.273 116.513 119.070 -0.474 0.000 3.535 12 H HA 0.256 4.807 4.556 -0.008 0.000 0.260 12 H C -0.010 175.117 175.328 -0.336 0.000 1.173 12 H CA -0.021 55.640 56.048 -0.646 0.000 1.168 12 H CB 0.899 30.053 29.762 -1.012 0.000 1.568 12 H HN 0.085 nan 8.280 nan 0.000 0.602 13 M N 1.371 120.915 119.600 -0.094 0.000 2.238 13 M HA 0.224 4.699 4.480 -0.009 0.000 0.350 13 M C -0.508 175.829 176.300 0.063 0.000 1.138 13 M CA -0.261 55.050 55.300 0.019 0.000 1.040 13 M CB 1.643 34.275 32.600 0.052 0.000 1.639 13 M HN -0.040 nan 8.290 nan 0.000 0.451 14 D N 1.397 121.811 120.400 0.024 0.000 2.346 14 D HA 0.303 4.938 4.640 -0.009 0.000 0.255 14 D C -0.341 176.000 176.300 0.068 0.000 1.276 14 D CA -0.090 53.911 54.000 0.002 0.000 0.941 14 D CB 0.880 41.649 40.800 -0.052 0.000 1.199 14 D HN 0.420 nan 8.370 nan 0.000 0.537 15 S N 0.609 116.348 115.700 0.065 0.000 2.743 15 S HA 0.005 4.470 4.470 -0.009 0.000 0.230 15 S C 1.714 176.358 174.600 0.074 0.000 0.950 15 S CA 0.044 58.291 58.200 0.080 0.000 0.976 15 S CB 0.088 63.326 63.200 0.064 0.000 0.779 15 S HN 0.529 nan 8.310 nan 0.000 0.487 16 S N 1.666 117.415 115.700 0.081 0.000 2.341 16 S HA -0.008 4.457 4.470 -0.009 0.000 0.216 16 S C 1.195 175.831 174.600 0.060 0.000 1.034 16 S CA 0.454 58.688 58.200 0.057 0.000 0.964 16 S CB -0.762 62.462 63.200 0.041 0.000 0.882 16 S HN 0.552 nan 8.310 nan 0.000 0.469 17 T N 0.319 114.927 114.554 0.090 0.000 2.895 17 T HA 0.568 4.913 4.350 -0.009 0.000 0.283 17 T C 1.095 175.754 174.700 -0.069 0.000 1.014 17 T CA -0.172 61.929 62.100 0.001 0.000 1.037 17 T CB 1.755 70.596 68.868 -0.045 0.000 1.006 17 T HN 0.279 nan 8.240 nan 0.000 0.468 18 S N 1.410 117.046 115.700 -0.107 0.000 2.419 18 S HA 0.242 4.707 4.470 -0.009 0.000 0.233 18 S C 0.922 175.338 174.600 -0.305 0.000 1.016 18 S CA 0.353 58.479 58.200 -0.122 0.000 0.974 18 S CB -0.584 62.571 63.200 -0.075 0.000 0.786 18 S HN 1.392 nan 8.310 nan 0.000 0.492 19 A N 0.226 122.742 122.820 -0.506 0.000 2.529 19 A HA 0.834 5.149 4.320 -0.009 0.000 0.296 19 A C -0.572 176.515 177.584 -0.827 0.000 1.205 19 A CA -0.558 51.071 52.037 -0.680 0.000 0.671 19 A CB 0.272 19.087 19.000 -0.309 0.000 1.301 19 A HN 1.001 nan 8.150 nan 0.000 0.450 20 A N -0.021 122.435 122.820 -0.607 0.000 2.440 20 A HA 0.580 4.895 4.320 -0.009 0.000 0.251 20 A C 0.745 178.159 177.584 -0.282 0.000 1.089 20 A CA 0.694 52.410 52.037 -0.536 0.000 0.779 20 A CB 0.354 19.130 19.000 -0.373 0.000 1.022 20 A HN 1.015 nan 8.150 nan 0.000 0.492 21 S N 0.077 115.673 115.700 -0.173 0.000 3.036 21 S HA 0.181 4.645 4.470 -0.009 0.000 0.194 21 S C 1.289 175.879 174.600 -0.016 0.000 0.797 21 S CA 0.520 58.676 58.200 -0.073 0.000 0.822 21 S CB -0.324 62.850 63.200 -0.043 0.000 0.810 21 S HN 1.213 nan 8.310 nan 0.000 0.629 22 S N 1.120 116.842 115.700 0.037 0.000 2.585 22 S HA 0.250 4.715 4.470 -0.009 0.000 0.273 22 S C 0.735 175.378 174.600 0.072 0.000 1.339 22 S CA -0.219 58.011 58.200 0.049 0.000 1.028 22 S CB 1.207 64.439 63.200 0.054 0.000 0.906 22 S HN 0.219 nan 8.310 nan 0.000 0.528 23 S N 1.481 117.215 115.700 0.057 0.000 2.561 23 S HA 0.082 4.547 4.470 -0.009 0.000 0.225 23 S C 1.120 175.778 174.600 0.097 0.000 0.977 23 S CA 0.091 58.333 58.200 0.070 0.000 0.926 23 S CB -0.564 62.665 63.200 0.049 0.000 0.769 23 S HN 0.718 nan 8.310 nan 0.000 0.533 24 N N 0.497 119.251 118.700 0.090 0.000 2.314 24 N HA 0.106 4.841 4.740 -0.009 0.000 0.200 24 N C 0.785 176.356 175.510 0.102 0.000 1.135 24 N CA -0.019 53.083 53.050 0.086 0.000 0.835 24 N CB -0.104 38.411 38.487 0.047 0.000 0.989 24 N HN 0.556 nan 8.380 nan 0.000 0.478 25 Y N 0.364 120.664 120.300 -0.000 0.000 2.145 25 Y HA -0.255 4.290 4.550 -0.009 0.000 0.286 25 Y C 2.232 178.104 175.900 -0.048 0.000 1.145 25 Y CA 1.579 59.660 58.100 -0.032 0.000 1.148 25 Y CB -0.312 38.133 38.460 -0.024 0.000 0.981 25 Y HN 0.062 nan 8.280 nan 0.000 0.507 26 c N 1.137 119.861 118.600 0.206 0.000 2.413 26 c HA -0.203 4.362 4.570 -0.009 0.000 0.276 26 c C 2.511 176.557 174.090 -0.073 0.000 1.236 26 c CA 1.423 57.789 56.329 0.061 0.000 1.735 26 c CB -1.367 41.259 42.510 0.193 0.000 2.031 26 c HN 0.653 nan 8.230 nan 0.000 0.474 27 N N 0.574 119.311 118.700 0.062 0.000 2.069 27 N HA -0.168 4.567 4.740 -0.009 0.000 0.191 27 N C 1.864 177.353 175.510 -0.033 0.000 1.031 27 N CA 1.212 54.317 53.050 0.093 0.000 0.852 27 N CB -0.704 37.847 38.487 0.107 0.000 1.018 27 N HN 0.624 nan 8.380 nan 0.000 0.423 28 Q N 0.232 119.964 119.800 -0.114 0.000 2.016 28 Q HA -0.042 4.293 4.340 -0.009 0.000 0.200 28 Q C 1.761 177.595 176.000 -0.276 0.000 0.978 28 Q CA 1.032 56.732 55.803 -0.172 0.000 0.833 28 Q CB -0.083 28.537 28.738 -0.197 0.000 0.895 28 Q HN 0.241 nan 8.270 nan 0.000 0.427 29 M N -0.066 119.243 119.600 -0.484 0.000 2.159 29 M HA -0.117 4.358 4.480 -0.009 0.000 0.263 29 M C 2.157 178.267 176.300 -0.316 0.000 1.063 29 M CA 1.119 56.052 55.300 -0.612 0.000 1.110 29 M CB -0.743 31.109 32.600 -1.246 0.000 1.374 29 M HN 0.255 nan 8.290 nan 0.000 0.411 30 M N -0.445 119.019 119.600 -0.227 0.000 2.175 30 M HA -0.161 4.314 4.480 -0.009 0.000 0.264 30 M C 2.071 178.322 176.300 -0.081 0.000 1.063 30 M CA 1.372 56.578 55.300 -0.155 0.000 1.119 30 M CB -1.227 31.104 32.600 -0.450 0.000 1.377 30 M HN 0.257 nan 8.290 nan 0.000 0.415 31 K N 0.685 121.042 120.400 -0.071 0.000 2.026 31 K HA -0.135 4.180 4.320 -0.009 0.000 0.208 31 K C 1.940 178.507 176.600 -0.055 0.000 1.048 31 K CA 1.968 58.235 56.287 -0.033 0.000 0.929 31 K CB 0.008 32.494 32.500 -0.025 0.000 0.713 31 K HN 0.365 nan 8.250 nan 0.000 0.439 32 S N -0.198 115.442 115.700 -0.100 0.000 2.562 32 S HA 0.089 4.554 4.470 -0.009 0.000 0.221 32 S C 1.231 175.784 174.600 -0.080 0.000 0.975 32 S CA -0.075 58.070 58.200 -0.092 0.000 0.918 32 S CB 0.146 63.273 63.200 -0.122 0.000 0.772 32 S HN 0.196 nan 8.310 nan 0.000 0.531 33 R N 1.517 121.973 120.500 -0.073 0.000 2.388 33 R HA 0.294 4.629 4.340 -0.009 0.000 0.247 33 R C -0.177 176.103 176.300 -0.032 0.000 0.931 33 R CA -0.117 55.958 56.100 -0.042 0.000 1.082 33 R CB -1.040 29.264 30.300 0.007 0.000 1.135 33 R HN 0.356 nan 8.270 nan 0.000 0.525 34 N N 0.431 119.116 118.700 -0.024 0.000 2.741 34 N HA -0.172 4.563 4.740 -0.009 0.000 0.250 34 N C 0.157 175.665 175.510 -0.002 0.000 1.115 34 N CA 0.685 53.731 53.050 -0.007 0.000 0.724 34 N CB -1.544 36.938 38.487 -0.008 0.000 1.090 34 N HN 0.303 nan 8.380 nan 0.000 0.558 35 L N -0.547 120.672 121.223 -0.006 0.000 2.667 35 L HA 0.174 4.509 4.340 -0.009 0.000 0.232 35 L C 1.428 178.335 176.870 0.063 0.000 1.138 35 L CA 0.922 55.759 54.840 -0.005 0.000 0.921 35 L CB 0.142 42.163 42.059 -0.063 0.000 1.180 35 L HN 0.266 nan 8.230 nan 0.000 0.487 36 T N -5.628 108.988 114.554 0.103 0.000 3.252 36 T HA 0.125 4.470 4.350 -0.009 0.000 0.286 36 T C 1.412 176.250 174.700 0.230 0.000 1.013 36 T CA -0.443 61.777 62.100 0.199 0.000 0.914 36 T CB 0.369 69.369 68.868 0.220 0.000 1.131 36 T HN -0.150 nan 8.240 nan 0.000 0.529 37 K N 2.795 123.279 120.400 0.141 0.000 1.984 37 K HA -0.070 4.245 4.320 -0.009 0.000 0.209 37 K C 1.322 178.040 176.600 0.198 0.000 1.046 37 K CA 2.230 58.596 56.287 0.133 0.000 0.934 37 K CB -0.218 32.318 32.500 0.060 0.000 0.717 37 K HN 0.702 nan 8.250 nan 0.000 0.438 38 D N -0.575 119.859 120.400 0.057 0.000 2.454 38 D HA 0.023 4.658 4.640 -0.009 0.000 0.219 38 D C 0.634 176.519 176.300 -0.692 0.000 1.081 38 D CA -0.112 53.809 54.000 -0.130 0.000 0.867 38 D CB 0.736 41.475 40.800 -0.102 0.000 1.054 38 D HN 0.204 nan 8.370 nan 0.000 0.500 39 R N -0.519 119.708 120.500 -0.454 0.000 2.764 39 R HA 0.585 4.920 4.340 -0.009 0.000 0.270 39 R C -1.481 174.774 176.300 -0.075 0.000 1.014 39 R CA -0.760 55.048 56.100 -0.486 0.000 0.904 39 R CB 0.934 31.081 30.300 -0.257 0.000 1.236 39 R HN -0.158 nan 8.270 nan 0.000 0.466 40 c N 1.703 120.325 118.600 0.036 0.000 2.303 40 c HA 0.304 4.869 4.570 -0.009 0.000 0.341 40 c C 0.345 174.513 174.090 0.130 0.000 1.244 40 c CA -0.406 56.022 56.329 0.164 0.000 1.765 40 c CB -0.110 42.473 42.510 0.122 0.000 2.379 40 c HN 0.743 nan 8.230 nan 0.000 0.530 41 K N 4.692 125.191 120.400 0.165 0.000 2.412 41 K HA 0.096 4.410 4.320 -0.009 0.000 0.284 41 K C -1.758 174.970 176.600 0.213 0.000 1.046 41 K CA -0.655 55.701 56.287 0.116 0.000 0.999 41 K CB 0.742 33.268 32.500 0.044 0.000 0.941 41 K HN 0.365 nan 8.250 nan 0.000 0.474 42 P HA -0.062 nan 4.420 nan 0.000 0.217 42 P C -0.697 176.718 177.300 0.191 0.000 1.154 42 P CA 0.356 63.546 63.100 0.151 0.000 0.841 42 P CB 0.435 32.176 31.700 0.068 0.000 0.790 43 V N -0.098 119.880 119.914 0.108 0.000 2.638 43 V HA 0.519 4.634 4.120 -0.009 0.000 0.306 43 V C -0.733 175.348 176.094 -0.022 0.000 1.052 43 V CA -0.518 61.821 62.300 0.065 0.000 0.885 43 V CB 1.653 33.503 31.823 0.046 0.000 0.999 43 V HN -0.048 nan 8.190 nan 0.000 0.424 44 N N 1.545 120.181 118.700 -0.105 0.000 2.452 44 N HA 0.468 5.203 4.740 -0.009 0.000 0.277 44 N C -1.044 174.217 175.510 -0.414 0.000 1.078 44 N CA -0.260 52.622 53.050 -0.280 0.000 0.947 44 N CB 2.228 40.458 38.487 -0.428 0.000 1.655 44 N HN 0.601 nan 8.380 nan 0.000 0.490 45 T N 2.854 117.088 114.554 -0.532 0.000 2.837 45 T HA 0.506 4.850 4.350 -0.009 0.000 0.285 45 T C -0.894 173.349 174.700 -0.762 0.000 0.984 45 T CA 0.033 61.760 62.100 -0.622 0.000 1.049 45 T CB 0.141 68.466 68.868 -0.905 0.000 0.947 45 T HN 0.235 nan 8.240 nan 0.000 0.472 46 F N 1.627 121.407 119.950 -0.283 0.000 2.469 46 F HA 0.532 5.053 4.527 -0.009 0.000 0.332 46 F C -0.006 175.560 175.800 -0.390 0.000 1.103 46 F CA -1.095 56.724 58.000 -0.302 0.000 0.979 46 F CB 1.494 40.378 39.000 -0.194 0.000 1.137 46 F HN 0.165 nan 8.300 nan 0.000 0.463 47 V N 3.434 123.271 119.914 -0.128 0.000 2.370 47 V HA 0.197 4.312 4.120 -0.009 0.000 0.279 47 V C -0.058 175.941 176.094 -0.158 0.000 1.029 47 V CA -0.803 61.432 62.300 -0.108 0.000 0.870 47 V CB 0.635 32.499 31.823 0.069 0.000 0.984 47 V HN 0.616 nan 8.190 nan 0.000 0.451 48 H N 4.622 123.735 119.070 0.072 0.000 2.680 48 H HA 0.481 5.031 4.556 -0.009 0.000 0.224 48 H C -0.103 175.251 175.328 0.043 0.000 1.866 48 H CA -0.100 55.974 56.048 0.044 0.000 1.302 48 H CB 0.207 29.969 29.762 -0.000 0.000 1.709 48 H HN 0.653 nan 8.280 nan 0.000 0.537 49 E N 0.482 120.762 120.200 0.132 0.000 2.458 49 E HA 0.181 4.526 4.350 -0.009 0.000 0.278 49 E C -0.152 176.503 176.600 0.092 0.000 1.004 49 E CA -0.792 55.671 56.400 0.105 0.000 0.823 49 E CB 1.559 31.317 29.700 0.096 0.000 1.396 49 E HN 0.362 nan 8.360 nan 0.000 0.463 50 S N 0.133 115.878 115.700 0.076 0.000 2.576 50 S HA 0.052 4.517 4.470 -0.009 0.000 0.276 50 S C 1.199 175.844 174.600 0.075 0.000 1.339 50 S CA -0.508 57.732 58.200 0.066 0.000 1.039 50 S CB 0.594 63.826 63.200 0.052 0.000 0.902 50 S HN 0.521 nan 8.310 nan 0.000 0.516 51 L N 2.914 124.181 121.223 0.074 0.000 2.081 51 L HA -0.027 4.308 4.340 -0.009 0.000 0.212 51 L C 2.621 179.530 176.870 0.064 0.000 1.080 51 L CA 2.445 57.335 54.840 0.084 0.000 0.754 51 L CB -1.642 40.461 42.059 0.073 0.000 0.893 51 L HN 0.978 nan 8.230 nan 0.000 0.433 52 A N -1.010 121.839 122.820 0.048 0.000 1.902 52 A HA -0.234 4.081 4.320 -0.009 0.000 0.217 52 A C 2.009 179.612 177.584 0.031 0.000 1.181 52 A CA 1.916 53.973 52.037 0.033 0.000 0.623 52 A CB -0.821 18.196 19.000 0.029 0.000 0.818 52 A HN 0.507 nan 8.150 nan 0.000 0.443 53 D N -0.499 119.926 120.400 0.042 0.000 2.144 53 D HA -0.086 4.549 4.640 -0.009 0.000 0.199 53 D C 2.011 178.335 176.300 0.040 0.000 0.984 53 D CA 1.343 55.368 54.000 0.042 0.000 0.834 53 D CB -0.243 40.589 40.800 0.054 0.000 0.955 53 D HN 0.233 nan 8.370 nan 0.000 0.465 54 V N 0.481 120.432 119.914 0.062 0.000 2.407 54 V HA -0.182 3.933 4.120 -0.009 0.000 0.245 54 V C 2.340 178.436 176.094 0.003 0.000 1.041 54 V CA 1.348 63.693 62.300 0.074 0.000 1.040 54 V CB -0.444 31.483 31.823 0.173 0.000 0.671 54 V HN 0.172 nan 8.190 nan 0.000 0.455 55 Q N -0.003 119.793 119.800 -0.007 0.000 2.167 55 Q HA -0.103 4.231 4.340 -0.009 0.000 0.202 55 Q C 2.344 178.295 176.000 -0.083 0.000 0.970 55 Q CA 1.452 57.217 55.803 -0.063 0.000 0.855 55 Q CB -0.373 28.344 28.738 -0.035 0.000 0.911 55 Q HN 0.664 nan 8.270 nan 0.000 0.438 56 A N 0.388 123.178 122.820 -0.051 0.000 2.070 56 A HA -0.120 4.195 4.320 -0.009 0.000 0.220 56 A C 2.204 179.717 177.584 -0.117 0.000 1.159 56 A CA 0.945 52.944 52.037 -0.063 0.000 0.656 56 A CB -0.466 18.519 19.000 -0.026 0.000 0.800 56 A HN 0.215 nan 8.150 nan 0.000 0.453 57 V N -0.961 118.881 119.914 -0.119 0.000 2.594 57 V HA -0.310 3.805 4.120 -0.009 0.000 0.253 57 V C 2.338 178.295 176.094 -0.228 0.000 1.069 57 V CA 1.815 64.025 62.300 -0.150 0.000 1.082 57 V CB -1.139 30.631 31.823 -0.088 0.000 0.680 57 V HN 0.723 nan 8.190 nan 0.000 0.469 58 c N -0.341 118.072 118.600 -0.311 0.000 2.449 58 c HA -0.038 4.526 4.570 -0.009 0.000 0.283 58 c C 2.457 176.149 174.090 -0.663 0.000 1.453 58 c CA 0.993 56.962 56.329 -0.599 0.000 1.779 58 c CB -1.261 40.988 42.510 -0.434 0.000 1.779 58 c HN 0.542 nan 8.230 nan 0.000 0.546 59 S N -0.473 115.025 115.700 -0.337 0.000 2.593 59 S HA 0.112 4.577 4.470 -0.009 0.000 0.236 59 S C 0.942 175.448 174.600 -0.157 0.000 0.991 59 S CA -0.077 58.004 58.200 -0.198 0.000 0.963 59 S CB 0.175 63.318 63.200 -0.095 0.000 0.865 59 S HN 0.691 nan 8.310 nan 0.000 0.488 60 Q N 1.270 120.915 119.800 -0.258 0.000 3.076 60 Q HA 0.332 4.666 4.340 -0.009 0.000 0.212 60 Q C 0.210 176.117 176.000 -0.155 0.000 1.168 60 Q CA -0.519 54.948 55.803 -0.561 0.000 0.333 60 Q CB 0.210 28.303 28.738 -1.075 0.000 5.777 60 Q HN 0.021 nan 8.270 nan 0.000 0.315 61 K N 2.555 122.848 120.400 -0.177 0.000 2.273 61 K HA 0.084 4.399 4.320 -0.009 0.000 0.287 61 K C -0.732 175.907 176.600 0.064 0.000 1.089 61 K CA 0.003 56.356 56.287 0.110 0.000 0.909 61 K CB 0.057 32.653 32.500 0.159 0.000 1.123 61 K HN 0.398 nan 8.250 nan 0.000 0.473 62 N N 3.670 122.400 118.700 0.050 0.000 2.483 62 N HA 0.058 4.793 4.740 -0.009 0.000 0.264 62 N C -0.619 174.762 175.510 -0.215 0.000 1.197 62 N CA -0.214 52.676 53.050 -0.267 0.000 0.927 62 N CB 0.700 39.099 38.487 -0.146 0.000 1.065 62 N HN 0.340 nan 8.380 nan 0.000 0.461 63 V N 0.200 119.930 119.914 -0.307 0.000 3.159 63 V HA 0.791 4.906 4.120 -0.009 0.000 0.308 63 V C -0.227 175.751 176.094 -0.193 0.000 1.190 63 V CA -1.210 60.978 62.300 -0.187 0.000 1.037 63 V CB 0.969 32.712 31.823 -0.133 0.000 1.060 63 V HN 0.718 nan 8.190 nan 0.000 0.437 64 A N 0.901 123.646 122.820 -0.124 0.000 2.425 64 A HA 0.581 4.896 4.320 -0.009 0.000 0.249 64 A C 0.496 178.023 177.584 -0.095 0.000 1.084 64 A CA -0.029 51.947 52.037 -0.100 0.000 0.781 64 A CB -0.188 18.772 19.000 -0.068 0.000 1.019 64 A HN 1.245 nan 8.150 nan 0.000 0.490 65 c N 1.310 119.860 118.600 -0.083 0.000 2.563 65 c HA 0.222 4.787 4.570 -0.009 0.000 0.358 65 c C 2.065 176.132 174.090 -0.038 0.000 1.336 65 c CA -0.610 55.685 56.329 -0.058 0.000 2.454 65 c CB 0.265 42.745 42.510 -0.050 0.000 2.448 65 c HN 1.010 nan 8.230 nan 0.000 0.670 66 K N 1.329 121.719 120.400 -0.017 0.000 2.152 66 K HA -0.163 4.152 4.320 -0.009 0.000 0.206 66 K C 1.313 177.904 176.600 -0.015 0.000 1.048 66 K CA 1.903 58.187 56.287 -0.006 0.000 0.933 66 K CB -0.258 32.256 32.500 0.022 0.000 0.721 66 K HN 0.772 nan 8.250 nan 0.000 0.447 67 N N -0.581 118.101 118.700 -0.029 0.000 2.398 67 N HA 0.001 4.736 4.740 -0.009 0.000 0.188 67 N C 0.953 176.442 175.510 -0.035 0.000 1.122 67 N CA 0.913 53.941 53.050 -0.037 0.000 0.866 67 N CB 0.623 39.075 38.487 -0.059 0.000 0.970 67 N HN 0.221 nan 8.380 nan 0.000 0.462 68 G N -0.865 107.913 108.800 -0.036 0.000 2.195 68 G HA2 -0.321 3.634 3.960 -0.009 0.000 0.246 68 G HA3 -0.321 3.634 3.960 -0.009 0.000 0.246 68 G C -0.110 174.768 174.900 -0.037 0.000 0.984 68 G CA 0.222 45.302 45.100 -0.034 0.000 0.633 68 G HN 0.512 nan 8.290 nan 0.000 0.525 69 Q N 0.136 119.911 119.800 -0.042 0.000 2.492 69 Q HA 0.496 4.830 4.340 -0.009 0.000 0.238 69 Q C 1.397 177.363 176.000 -0.055 0.000 1.045 69 Q CA 0.851 56.630 55.803 -0.041 0.000 0.934 69 Q CB 0.546 29.262 28.738 -0.037 0.000 1.276 69 Q HN 0.495 nan 8.270 nan 0.000 0.521 70 T N -2.340 112.182 114.554 -0.053 0.000 3.266 70 T HA 0.114 4.459 4.350 -0.009 0.000 0.278 70 T C 0.051 174.689 174.700 -0.104 0.000 1.010 70 T CA -0.548 61.502 62.100 -0.084 0.000 0.909 70 T CB -0.169 68.663 68.868 -0.062 0.000 1.122 70 T HN 0.608 nan 8.240 nan 0.000 0.536 71 N N 0.405 119.066 118.700 -0.064 0.000 2.380 71 N HA 0.198 4.933 4.740 -0.009 0.000 0.255 71 N C -0.358 175.100 175.510 -0.087 0.000 1.158 71 N CA -0.433 52.629 53.050 0.020 0.000 0.878 71 N CB -0.668 37.902 38.487 0.137 0.000 1.138 71 N HN 0.295 nan 8.380 nan 0.000 0.509 72 c N 0.345 118.758 118.600 -0.312 0.000 2.399 72 c HA 0.621 5.186 4.570 -0.009 0.000 0.348 72 c C -0.808 172.868 174.090 -0.690 0.000 1.183 72 c CA -0.353 55.805 56.329 -0.285 0.000 2.023 72 c CB 0.064 42.467 42.510 -0.178 0.000 2.361 72 c HN 0.438 nan 8.230 nan 0.000 0.521 73 Y N 0.667 120.906 120.300 -0.101 0.000 2.433 73 Y HA 0.415 4.960 4.550 -0.009 0.000 0.337 73 Y C -0.106 175.714 175.900 -0.133 0.000 1.026 73 Y CA -0.435 57.600 58.100 -0.109 0.000 1.037 73 Y CB 1.091 39.480 38.460 -0.118 0.000 1.245 73 Y HN 0.574 nan 8.280 nan 0.000 0.443 74 Q N 2.717 122.506 119.800 -0.019 0.000 2.278 74 Q HA 0.434 4.769 4.340 -0.009 0.000 0.257 74 Q C -0.481 175.494 176.000 -0.041 0.000 0.928 74 Q CA -0.682 55.099 55.803 -0.036 0.000 0.932 74 Q CB 1.342 30.053 28.738 -0.045 0.000 1.221 74 Q HN 0.835 nan 8.270 nan 0.000 0.434 75 S N 3.518 119.223 115.700 0.009 0.000 2.549 75 S HA 0.040 4.505 4.470 -0.009 0.000 0.283 75 S C 0.530 175.239 174.600 0.183 0.000 1.320 75 S CA -0.360 57.853 58.200 0.021 0.000 1.058 75 S CB 0.296 63.542 63.200 0.078 0.000 0.882 75 S HN 0.633 nan 8.310 nan 0.000 0.498 76 Y N 2.208 122.594 120.300 0.143 0.000 2.224 76 Y HA 0.047 4.592 4.550 -0.009 0.000 0.289 76 Y C 1.634 177.693 175.900 0.265 0.000 1.146 76 Y CA 0.291 58.479 58.100 0.147 0.000 1.182 76 Y CB -0.781 37.733 38.460 0.090 0.000 0.983 76 Y HN 0.570 nan 8.280 nan 0.000 0.524 77 S N -0.257 115.657 115.700 0.357 0.000 2.617 77 S HA 0.320 4.785 4.470 -0.009 0.000 0.283 77 S C 0.273 174.852 174.600 -0.035 0.000 1.189 77 S CA -0.734 57.572 58.200 0.176 0.000 1.036 77 S CB 1.178 64.447 63.200 0.115 0.000 1.014 77 S HN 0.336 nan 8.310 nan 0.000 0.522 78 T N 0.670 115.026 114.554 -0.331 0.000 2.903 78 T HA 0.444 4.789 4.350 -0.009 0.000 0.314 78 T C -0.181 174.456 174.700 -0.104 0.000 1.078 78 T CA -0.205 61.679 62.100 -0.360 0.000 1.114 78 T CB -0.170 68.504 68.868 -0.323 0.000 0.987 78 T HN 0.515 nan 8.240 nan 0.000 0.548 79 M N 1.588 121.158 119.600 -0.050 0.000 2.501 79 M HA 0.354 4.829 4.480 -0.009 0.000 0.293 79 M C 0.021 176.349 176.300 0.047 0.000 1.192 79 M CA -0.891 54.424 55.300 0.026 0.000 0.886 79 M CB 2.631 35.273 32.600 0.070 0.000 1.710 79 M HN 0.715 nan 8.290 nan 0.000 0.457 80 S N 3.469 119.213 115.700 0.073 0.000 2.481 80 S HA 0.470 4.935 4.470 -0.009 0.000 0.282 80 S C -0.528 174.184 174.600 0.187 0.000 1.243 80 S CA -0.515 57.751 58.200 0.109 0.000 1.078 80 S CB -0.357 62.909 63.200 0.109 0.000 0.916 80 S HN 0.557 nan 8.310 nan 0.000 0.495 81 I N 2.095 122.762 120.570 0.162 0.000 2.892 81 I HA 0.675 4.840 4.170 -0.009 0.000 0.306 81 I C -0.717 175.485 176.117 0.141 0.000 1.078 81 I CA -0.787 60.579 61.300 0.110 0.000 1.032 81 I CB 2.437 40.467 38.000 0.051 0.000 1.229 81 I HN 0.298 nan 8.210 nan 0.000 0.435 82 T N 2.283 116.886 114.554 0.080 0.000 2.786 82 T HA 0.344 4.689 4.350 -0.009 0.000 0.283 82 T C -0.928 173.815 174.700 0.072 0.000 0.992 82 T CA -0.305 61.854 62.100 0.099 0.000 0.954 82 T CB 0.969 69.902 68.868 0.109 0.000 0.934 82 T HN 0.483 nan 8.240 nan 0.000 0.440 83 D N 2.128 122.559 120.400 0.052 0.000 2.274 83 D HA 0.350 4.984 4.640 -0.009 0.000 0.239 83 D C -0.438 175.910 176.300 0.079 0.000 1.104 83 D CA -0.297 53.717 54.000 0.024 0.000 0.840 83 D CB 0.852 41.666 40.800 0.023 0.000 1.100 83 D HN 0.497 nan 8.370 nan 0.000 0.477 84 c N 3.212 121.850 118.600 0.063 0.000 2.303 84 c HA 0.598 5.163 4.570 -0.009 0.000 0.326 84 c C 0.595 174.787 174.090 0.170 0.000 1.285 84 c CA -0.792 55.609 56.329 0.121 0.000 1.675 84 c CB 0.042 42.559 42.510 0.012 0.000 2.289 84 c HN 0.474 nan 8.230 nan 0.000 0.512 85 R N 1.770 122.432 120.500 0.271 0.000 2.502 85 R HA 0.312 4.647 4.340 -0.009 0.000 0.300 85 R C -0.314 176.138 176.300 0.252 0.000 0.984 85 R CA -0.251 55.985 56.100 0.228 0.000 0.882 85 R CB 0.852 31.224 30.300 0.120 0.000 1.180 85 R HN 0.861 nan 8.270 nan 0.000 0.444 86 E N 1.765 122.054 120.200 0.148 0.000 2.481 86 E HA -0.054 4.291 4.350 -0.009 0.000 0.263 86 E C -0.184 176.354 176.600 -0.103 0.000 0.992 86 E CA 0.496 56.776 56.400 -0.201 0.000 0.938 86 E CB 0.644 30.207 29.700 -0.229 0.000 0.933 86 E HN 0.670 nan 8.360 nan 0.000 0.453 87 T N 0.548 115.016 114.554 -0.143 0.000 2.754 87 T HA 0.226 4.571 4.350 -0.009 0.000 0.286 87 T C 1.298 175.964 174.700 -0.057 0.000 0.997 87 T CA -0.346 61.713 62.100 -0.067 0.000 0.982 87 T CB 1.346 70.177 68.868 -0.060 0.000 1.027 87 T HN 0.501 nan 8.240 nan 0.000 0.529 88 G N -0.025 108.756 108.800 -0.031 0.000 2.422 88 G HA2 -0.100 3.855 3.960 -0.009 0.000 0.218 88 G HA3 -0.100 3.855 3.960 -0.009 0.000 0.218 88 G C 1.633 176.515 174.900 -0.029 0.000 1.140 88 G CA 0.525 45.611 45.100 -0.024 0.000 0.775 88 G HN 0.685 nan 8.290 nan 0.000 0.545 89 S N -0.175 115.505 115.700 -0.034 0.000 2.527 89 S HA 0.129 4.593 4.470 -0.009 0.000 0.222 89 S C 1.399 175.974 174.600 -0.042 0.000 0.985 89 S CA 0.013 58.194 58.200 -0.032 0.000 0.921 89 S CB 0.023 63.206 63.200 -0.028 0.000 0.772 89 S HN 0.304 nan 8.310 nan 0.000 0.529 90 S N 2.209 117.868 115.700 -0.069 0.000 2.498 90 S HA 0.189 4.654 4.470 -0.009 0.000 0.281 90 S C -0.343 174.227 174.600 -0.049 0.000 1.265 90 S CA -0.097 58.049 58.200 -0.091 0.000 1.071 90 S CB 0.075 63.163 63.200 -0.186 0.000 0.894 90 S HN 0.298 nan 8.310 nan 0.000 0.491 91 K N 4.516 124.902 120.400 -0.023 0.000 2.507 91 K HA 0.197 4.512 4.320 -0.009 0.000 0.252 91 K C -1.053 175.579 176.600 0.054 0.000 0.943 91 K CA -0.826 55.474 56.287 0.022 0.000 0.808 91 K CB 0.933 33.444 32.500 0.018 0.000 1.142 91 K HN 0.728 nan 8.250 nan 0.000 0.426 92 Y N 5.997 126.279 120.300 -0.030 0.000 2.903 92 Y HA -0.068 4.481 4.550 -0.001 0.000 0.338 92 Y C -1.449 174.445 175.900 -0.010 0.000 1.265 92 Y CA -0.284 57.807 58.100 -0.014 0.000 1.532 92 Y CB 0.796 39.254 38.460 -0.004 0.000 1.293 92 Y HN 0.565 nan 8.280 nan 0.000 0.609 93 P HA 0.024 nan 4.420 nan 0.000 0.255 93 P C -0.981 176.095 177.300 -0.375 0.000 1.248 93 P CA 0.598 63.103 63.100 -0.991 0.000 0.807 93 P CB 0.125 31.359 31.700 -0.777 0.000 1.150 94 N N 0.184 118.774 118.700 -0.184 0.000 3.034 94 N HA 0.158 4.893 4.740 -0.009 0.000 0.265 94 N C -0.219 175.262 175.510 -0.047 0.000 1.166 94 N CA -0.417 52.578 53.050 -0.091 0.000 1.081 94 N CB -0.184 38.260 38.487 -0.072 0.000 1.378 94 N HN 0.064 nan 8.380 nan 0.000 0.520 95 c N 1.521 120.118 118.600 -0.005 0.000 2.689 95 c HA 0.589 5.154 4.570 -0.009 0.000 0.409 95 c C 0.962 175.005 174.090 -0.078 0.000 1.293 95 c CA -0.472 55.842 56.329 -0.024 0.000 2.136 95 c CB -0.676 41.925 42.510 0.153 0.000 2.719 95 c HN 0.650 nan 8.230 nan 0.000 0.644 96 A N 2.086 124.733 122.820 -0.288 0.000 2.488 96 A HA 0.759 5.074 4.320 -0.009 0.000 0.298 96 A C -1.621 175.706 177.584 -0.427 0.000 1.044 96 A CA -0.378 51.550 52.037 -0.182 0.000 0.693 96 A CB 0.759 19.704 19.000 -0.092 0.000 1.272 96 A HN 0.763 nan 8.150 nan 0.000 0.402 97 Y N 0.809 121.132 120.300 0.038 0.000 2.499 97 Y HA 0.544 5.088 4.550 -0.009 0.000 0.347 97 Y C 0.044 175.975 175.900 0.052 0.000 0.987 97 Y CA -0.685 57.445 58.100 0.050 0.000 1.044 97 Y CB 2.361 40.861 38.460 0.067 0.000 1.245 97 Y HN 0.639 nan 8.280 nan 0.000 0.461 98 K N 1.000 121.516 120.400 0.194 0.000 2.172 98 K HA 0.533 4.848 4.320 -0.009 0.000 0.276 98 K C -0.780 175.925 176.600 0.174 0.000 1.013 98 K CA -0.629 55.742 56.287 0.140 0.000 0.913 98 K CB 0.962 33.517 32.500 0.090 0.000 1.055 98 K HN 0.433 nan 8.250 nan 0.000 0.461 99 T N 2.304 116.946 114.554 0.146 0.000 2.749 99 T HA 0.297 4.641 4.350 -0.009 0.000 0.287 99 T C -0.525 174.227 174.700 0.086 0.000 0.970 99 T CA -0.528 61.658 62.100 0.143 0.000 0.980 99 T CB 0.868 69.828 68.868 0.153 0.000 0.924 99 T HN 0.463 nan 8.240 nan 0.000 0.456 100 T N 3.736 118.335 114.554 0.075 0.000 2.812 100 T HA 0.428 4.773 4.350 -0.009 0.000 0.282 100 T C -0.450 174.265 174.700 0.026 0.000 0.990 100 T CA -0.736 61.390 62.100 0.043 0.000 0.960 100 T CB 1.798 70.693 68.868 0.046 0.000 0.948 100 T HN 0.443 nan 8.240 nan 0.000 0.438 101 Q N 2.080 121.881 119.800 0.002 0.000 2.222 101 Q HA 0.774 5.108 4.340 -0.009 0.000 0.252 101 Q C -1.078 174.927 176.000 0.009 0.000 0.926 101 Q CA -0.460 55.337 55.803 -0.009 0.000 0.899 101 Q CB 1.185 29.890 28.738 -0.055 0.000 1.250 101 Q HN 0.893 nan 8.270 nan 0.000 0.441 102 A N 3.617 126.451 122.820 0.023 0.000 2.609 102 A HA 0.678 4.993 4.320 -0.009 0.000 0.291 102 A C -1.533 176.068 177.584 0.029 0.000 1.096 102 A CA -0.896 51.156 52.037 0.026 0.000 0.684 102 A CB 1.547 20.568 19.000 0.036 0.000 1.282 102 A HN 0.802 nan 8.150 nan 0.000 0.412 103 N N 1.230 119.940 118.700 0.016 0.000 2.491 103 N HA 0.446 5.181 4.740 -0.009 0.000 0.274 103 N C -1.412 174.089 175.510 -0.016 0.000 1.023 103 N CA -0.278 52.773 53.050 0.003 0.000 0.902 103 N CB 1.750 40.228 38.487 -0.014 0.000 1.267 103 N HN 0.573 nan 8.380 nan 0.000 0.503 104 K N 0.746 121.137 120.400 -0.015 0.000 2.533 104 K HA 0.377 4.691 4.320 -0.009 0.000 0.272 104 K C -0.850 175.726 176.600 -0.039 0.000 0.985 104 K CA -0.783 55.498 56.287 -0.009 0.000 0.876 104 K CB 2.208 34.753 32.500 0.076 0.000 1.452 104 K HN 0.408 nan 8.250 nan 0.000 0.439 105 H N 1.446 120.552 119.070 0.060 0.000 2.629 105 H HA 0.240 4.791 4.556 -0.008 0.000 0.357 105 H C 0.157 175.506 175.328 0.035 0.000 1.121 105 H CA -0.043 56.035 56.048 0.050 0.000 1.406 105 H CB 0.816 30.603 29.762 0.041 0.000 1.456 105 H HN 0.476 nan 8.280 nan 0.000 0.579 106 I N -0.180 120.461 120.570 0.117 0.000 2.607 106 I HA 0.511 4.676 4.170 -0.009 0.000 0.305 106 I C -0.524 175.513 176.117 -0.133 0.000 0.995 106 I CA -0.913 60.369 61.300 -0.030 0.000 1.148 106 I CB 1.592 39.615 38.000 0.038 0.000 1.323 106 I HN 0.330 nan 8.210 nan 0.000 0.461 107 I N 5.913 126.278 120.570 -0.341 0.000 2.439 107 I HA 0.467 4.632 4.170 -0.009 0.000 0.285 107 I C -0.557 175.318 176.117 -0.404 0.000 1.021 107 I CA -0.932 60.202 61.300 -0.276 0.000 1.091 107 I CB 1.892 39.767 38.000 -0.209 0.000 1.242 107 I HN 0.556 nan 8.210 nan 0.000 0.439 108 V N 2.701 122.476 119.914 -0.230 0.000 2.823 108 V HA 0.909 5.024 4.120 -0.009 0.000 0.312 108 V C 0.036 176.078 176.094 -0.088 0.000 1.072 108 V CA -0.704 61.478 62.300 -0.197 0.000 0.937 108 V CB 1.684 33.381 31.823 -0.210 0.000 1.013 108 V HN 0.740 nan 8.190 nan 0.000 0.430 109 A N 2.619 125.409 122.820 -0.049 0.000 2.331 109 A HA 0.725 5.040 4.320 -0.009 0.000 0.283 109 A C -0.004 177.498 177.584 -0.136 0.000 1.142 109 A CA -0.270 51.751 52.037 -0.025 0.000 0.812 109 A CB 0.271 19.289 19.000 0.029 0.000 1.074 109 A HN 1.177 nan 8.150 nan 0.000 0.497 110 c N 1.284 119.780 118.600 -0.173 0.000 2.456 110 c HA 0.889 5.454 4.570 -0.009 0.000 0.325 110 c C 0.137 173.881 174.090 -0.576 0.000 1.217 110 c CA -0.389 55.618 56.329 -0.536 0.000 1.687 110 c CB 0.868 42.807 42.510 -0.952 0.000 2.270 110 c HN 1.021 nan 8.230 nan 0.000 0.499 111 E N 0.250 120.143 120.200 -0.513 0.000 2.416 111 E HA 0.548 4.893 4.350 -0.009 0.000 0.280 111 E C -0.227 176.354 176.600 -0.031 0.000 1.055 111 E CA 0.303 56.610 56.400 -0.156 0.000 0.825 111 E CB 2.045 31.718 29.700 -0.045 0.000 1.312 111 E HN 1.408 nan 8.360 nan 0.000 0.452 112 G N 1.815 110.703 108.800 0.146 0.000 2.698 112 G HA2 -0.158 3.797 3.960 -0.009 0.000 0.225 112 G HA3 -0.158 3.797 3.960 -0.009 0.000 0.225 112 G C -1.078 173.911 174.900 0.147 0.000 1.345 112 G CA -0.216 44.949 45.100 0.109 0.000 0.871 112 G HN 0.574 nan 8.290 nan 0.000 0.540 113 N N 1.307 120.056 118.700 0.081 0.000 2.577 113 N HA 0.592 5.327 4.740 -0.009 0.000 0.275 113 N C -1.621 173.914 175.510 0.041 0.000 1.091 113 N CA -0.915 52.175 53.050 0.066 0.000 0.843 113 N CB 1.186 39.697 38.487 0.041 0.000 1.295 113 N HN 0.739 nan 8.380 nan 0.000 0.530 114 P HA 0.123 nan 4.420 nan 0.000 0.272 114 P C -0.991 176.361 177.300 0.086 0.000 1.223 114 P CA -0.174 62.958 63.100 0.052 0.000 0.784 114 P CB 0.648 32.364 31.700 0.028 0.000 0.923 115 Y N 2.619 122.884 120.300 -0.059 0.000 2.600 115 Y HA 0.342 4.887 4.550 -0.008 0.000 0.351 115 Y C 0.127 175.960 175.900 -0.112 0.000 1.042 115 Y CA -0.305 57.746 58.100 -0.082 0.000 1.333 115 Y CB -0.229 38.175 38.460 -0.095 0.000 1.172 115 Y HN 0.245 nan 8.280 nan 0.000 0.517 116 V N 3.726 123.478 119.914 -0.269 0.000 3.074 116 V HA 0.766 4.881 4.120 -0.009 0.000 0.314 116 V C -2.926 172.925 176.094 -0.406 0.000 1.117 116 V CA -3.397 58.737 62.300 -0.275 0.000 1.014 116 V CB 1.963 33.697 31.823 -0.148 0.000 1.057 116 V HN 0.427 nan 8.190 nan 0.000 0.438 117 P HA 0.271 nan 4.420 nan 0.000 0.271 117 P C 0.521 177.434 177.300 -0.646 0.000 1.220 117 P CA 0.233 62.887 63.100 -0.744 0.000 0.768 117 P CB 1.050 31.936 31.700 -1.357 0.000 0.848 118 V N -0.231 119.474 119.914 -0.350 0.000 3.604 118 V HA 0.362 4.476 4.120 -0.009 0.000 0.277 118 V C 0.159 176.373 176.094 0.199 0.000 1.399 118 V CA 0.507 62.773 62.300 -0.057 0.000 1.034 118 V CB -0.771 31.035 31.823 -0.029 0.000 0.824 118 V HN 0.521 nan 8.190 nan 0.000 0.439 119 H N -0.406 118.700 119.070 0.059 0.000 3.038 119 H HA 0.556 5.106 4.556 -0.008 0.000 0.362 119 H C -1.862 173.594 175.328 0.213 0.000 1.167 119 H CA -0.875 55.290 56.048 0.196 0.000 1.197 119 H CB 2.008 31.812 29.762 0.071 0.000 1.840 119 H HN 0.149 nan 8.280 nan 0.000 0.540 120 F N 4.537 124.251 119.950 -0.393 0.000 2.350 120 F HA 0.205 4.728 4.527 -0.007 0.000 0.365 120 F C 0.529 175.981 175.800 -0.580 0.000 1.122 120 F CA -0.182 57.560 58.000 -0.430 0.000 1.139 120 F CB 0.677 39.105 39.000 -0.954 0.000 1.220 120 F HN 0.746 nan 8.300 nan 0.000 0.499 121 D N 3.642 123.726 120.400 -0.527 0.000 2.144 121 D HA 0.308 4.943 4.640 -0.009 0.000 0.207 121 D C 0.044 176.214 176.300 -0.216 0.000 0.970 121 D CA 1.345 55.221 54.000 -0.206 0.000 0.853 121 D CB 0.411 41.167 40.800 -0.074 0.000 1.007 121 D HN 0.573 nan 8.370 nan 0.000 0.469 122 A N -1.287 121.269 122.820 -0.440 0.000 2.511 122 A HA 0.586 4.901 4.320 -0.009 0.000 0.293 122 A C -1.391 176.052 177.584 -0.236 0.000 1.098 122 A CA -0.197 51.732 52.037 -0.179 0.000 0.643 122 A CB 0.870 19.828 19.000 -0.071 0.000 1.302 122 A HN 0.181 nan 8.150 nan 0.000 0.446 123 S N -0.415 115.324 115.700 0.065 0.000 2.521 123 S HA 0.843 5.308 4.470 -0.009 0.000 0.295 123 S C -0.677 173.978 174.600 0.090 0.000 1.098 123 S CA -0.365 57.902 58.200 0.111 0.000 0.999 123 S CB 1.274 64.620 63.200 0.244 0.000 1.034 123 S HN 1.613 nan 8.310 nan 0.000 0.483 124 V N 0.000 119.978 119.914 0.106 0.000 2.409 124 V HA 0.000 4.115 4.120 -0.009 0.000 0.244 124 V CA 0.000 62.362 62.300 0.104 0.000 1.235 124 V CB 0.000 31.854 31.823 0.051 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556