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 3di8_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAAcSQ 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 0.000 176.605 176.600 0.009 0.000 0.988 1 K CA 0.000 56.292 56.287 0.009 0.000 0.838 1 K CB 0.000 32.506 32.500 0.011 0.000 1.064 2 E N 1.472 121.678 120.200 0.010 0.000 2.338 2 E HA 0.081 4.435 4.350 0.006 0.000 0.272 2 E C -0.649 175.959 176.600 0.014 0.000 1.029 2 E CA -0.080 56.326 56.400 0.011 0.000 0.872 2 E CB 1.208 30.914 29.700 0.010 0.000 1.015 2 E HN 0.494 nan 8.360 nan 0.000 0.417 3 T N 2.434 116.996 114.554 0.013 0.000 2.813 3 T HA 0.227 4.580 4.350 0.006 0.000 0.297 3 T C 1.130 175.838 174.700 0.013 0.000 1.036 3 T CA 0.297 62.403 62.100 0.011 0.000 1.044 3 T CB 0.942 69.814 68.868 0.008 0.000 0.993 3 T HN 0.605 nan 8.240 nan 0.000 0.535 4 A N 2.519 125.339 122.820 -0.000 0.000 1.898 4 A HA 0.159 4.483 4.320 0.006 0.000 0.216 4 A C 2.587 180.176 177.584 0.007 0.000 1.181 4 A CA 1.898 53.926 52.037 -0.015 0.000 0.620 4 A CB -1.263 17.696 19.000 -0.069 0.000 0.819 4 A HN 1.014 nan 8.150 nan 0.000 0.442 5 A N -0.224 122.594 122.820 -0.003 0.000 1.898 5 A HA 0.222 4.545 4.320 0.006 0.000 0.216 5 A C 2.466 180.107 177.584 0.095 0.000 1.181 5 A CA 1.890 53.938 52.037 0.019 0.000 0.620 5 A CB -0.892 18.095 19.000 -0.022 0.000 0.819 5 A HN 0.999 nan 8.150 nan 0.000 0.442 6 A N -0.253 122.603 122.820 0.060 0.000 1.930 6 A HA -0.107 4.217 4.320 0.006 0.000 0.217 6 A C 2.098 179.720 177.584 0.064 0.000 1.175 6 A CA 1.851 53.924 52.037 0.061 0.000 0.627 6 A CB -0.398 18.621 19.000 0.032 0.000 0.815 6 A HN 0.547 nan 8.150 nan 0.000 0.443 7 K N -1.347 119.089 120.400 0.060 0.000 2.057 7 K HA -0.159 4.164 4.320 0.006 0.000 0.207 7 K C 1.754 178.379 176.600 0.041 0.000 1.049 7 K CA 1.626 57.934 56.287 0.034 0.000 0.931 7 K CB -0.340 32.184 32.500 0.040 0.000 0.714 7 K HN 0.397 nan 8.250 nan 0.000 0.440 8 F N 2.189 122.142 119.950 0.006 0.000 2.134 8 F HA -0.156 4.374 4.527 0.006 0.000 0.299 8 F C 1.720 177.559 175.800 0.065 0.000 1.097 8 F CA 1.764 59.818 58.000 0.090 0.000 1.264 8 F CB -0.045 39.002 39.000 0.078 0.000 1.001 8 F HN 0.133 nan 8.300 nan 0.000 0.479 9 E N -0.005 120.331 120.200 0.228 0.000 2.031 9 E HA -0.267 4.087 4.350 0.006 0.000 0.193 9 E C 2.338 178.920 176.600 -0.029 0.000 0.994 9 E CA 1.428 57.903 56.400 0.124 0.000 0.800 9 E CB -0.339 29.443 29.700 0.137 0.000 0.752 9 E HN 0.370 nan 8.360 nan 0.000 0.447 10 R N 0.895 121.370 120.500 -0.043 0.000 2.081 10 R HA -0.188 4.156 4.340 0.006 0.000 0.235 10 R C 2.137 178.348 176.300 -0.148 0.000 1.131 10 R CA 1.660 57.721 56.100 -0.064 0.000 0.960 10 R CB 0.049 30.318 30.300 -0.052 0.000 0.856 10 R HN 0.230 nan 8.270 nan 0.000 0.436 11 Q N -1.465 118.121 119.800 -0.356 0.000 2.187 11 Q HA -0.079 4.265 4.340 0.006 0.000 0.199 11 Q C 1.058 176.423 176.000 -1.058 0.000 0.957 11 Q CA 0.845 56.222 55.803 -0.710 0.000 0.857 11 Q CB 0.368 28.500 28.738 -1.009 0.000 0.929 11 Q HN 0.583 nan 8.270 nan 0.000 0.453 12 H N -1.764 116.972 119.070 -0.558 0.000 2.986 12 H HA 0.253 4.812 4.556 0.006 0.000 0.267 12 H C 0.108 175.271 175.328 -0.275 0.000 1.072 12 H CA 0.056 55.711 56.048 -0.654 0.000 1.202 12 H CB 0.820 29.945 29.762 -1.060 0.000 1.535 12 H HN 0.099 nan 8.280 nan 0.000 0.522 13 M N 1.280 120.875 119.600 -0.008 0.000 2.238 13 M HA 0.210 4.693 4.480 0.006 0.000 0.350 13 M C -0.446 175.912 176.300 0.096 0.000 1.138 13 M CA -0.266 55.082 55.300 0.081 0.000 1.040 13 M CB 1.651 34.306 32.600 0.092 0.000 1.639 13 M HN -0.041 nan 8.290 nan 0.000 0.451 14 D N 1.174 121.591 120.400 0.029 0.000 2.517 14 D HA 0.294 4.937 4.640 0.006 0.000 0.263 14 D C -0.160 176.152 176.300 0.021 0.000 1.233 14 D CA -0.038 53.942 54.000 -0.033 0.000 0.849 14 D CB 0.747 41.456 40.800 -0.152 0.000 1.261 14 D HN 0.423 nan 8.370 nan 0.000 0.516 15 S N -0.152 115.579 115.700 0.051 0.000 2.603 15 S HA -0.048 4.425 4.470 0.006 0.000 0.220 15 S C 1.737 176.383 174.600 0.076 0.000 0.967 15 S CA 0.479 58.724 58.200 0.075 0.000 0.920 15 S CB 0.132 63.370 63.200 0.063 0.000 0.773 15 S HN 0.519 nan 8.310 nan 0.000 0.529 16 S N 1.080 116.824 115.700 0.073 0.000 2.524 16 S HA 0.070 4.544 4.470 0.006 0.000 0.216 16 S C 0.816 175.464 174.600 0.080 0.000 0.987 16 S CA 0.019 58.255 58.200 0.060 0.000 0.909 16 S CB -0.156 63.063 63.200 0.031 0.000 0.781 16 S HN 0.472 nan 8.310 nan 0.000 0.521 17 T N -0.700 113.941 114.554 0.145 0.000 2.900 17 T HA 0.582 4.936 4.350 0.006 0.000 0.295 17 T C 0.719 175.477 174.700 0.097 0.000 1.044 17 T CA -0.090 62.081 62.100 0.117 0.000 0.995 17 T CB 1.770 70.728 68.868 0.151 0.000 1.072 17 T HN 0.118 nan 8.240 nan 0.000 0.473 18 S N 0.585 116.256 115.700 -0.048 0.000 2.496 18 S HA 0.537 5.010 4.470 0.006 0.000 0.224 18 S C 0.835 175.209 174.600 -0.377 0.000 0.996 18 S CA 0.093 58.231 58.200 -0.103 0.000 0.927 18 S CB -0.406 62.749 63.200 -0.076 0.000 0.774 18 S HN 1.592 nan 8.310 nan 0.000 0.524 19 A N 0.085 122.515 122.820 -0.649 0.000 2.567 19 A HA 0.735 5.058 4.320 0.006 0.000 0.291 19 A C -0.597 176.491 177.584 -0.826 0.000 1.048 19 A CA -0.559 50.880 52.037 -0.997 0.000 0.661 19 A CB -0.038 18.693 19.000 -0.448 0.000 1.288 19 A HN 1.074 nan 8.150 nan 0.000 0.424 20 A N 1.197 123.524 122.820 -0.822 0.000 2.566 20 A HA 0.472 4.796 4.320 0.006 0.000 0.245 20 A C 1.425 178.814 177.584 -0.326 0.000 1.056 20 A CA 0.659 52.208 52.037 -0.814 0.000 0.757 20 A CB -0.589 18.016 19.000 -0.658 0.000 0.979 20 A HN 2.231 nan 8.150 nan 0.000 0.508 21 S N 3.079 118.720 115.700 -0.099 0.000 2.446 21 S HA 0.001 4.475 4.470 0.006 0.000 0.200 21 S C 1.212 175.815 174.600 0.005 0.000 1.248 21 S CA 0.980 59.184 58.200 0.007 0.000 1.813 21 S CB -1.019 62.246 63.200 0.108 0.000 0.870 21 S HN 1.666 nan 8.310 nan 0.000 0.371 22 S N 0.732 116.469 115.700 0.061 0.000 2.677 22 S HA 0.465 4.939 4.470 0.006 0.000 0.290 22 S C 1.345 175.991 174.600 0.077 0.000 1.124 22 S CA -0.078 58.150 58.200 0.048 0.000 1.017 22 S CB 0.682 63.909 63.200 0.045 0.000 1.215 22 S HN 0.901 nan 8.310 nan 0.000 0.524 23 S N 0.041 115.779 115.700 0.063 0.000 2.474 23 S HA -0.081 4.393 4.470 0.006 0.000 0.235 23 S C 0.896 175.557 174.600 0.103 0.000 0.997 23 S CA 1.097 59.343 58.200 0.077 0.000 0.949 23 S CB -1.072 62.161 63.200 0.055 0.000 0.766 23 S HN 0.735 nan 8.310 nan 0.000 0.517 24 N N -0.235 118.522 118.700 0.095 0.000 2.336 24 N HA 0.190 4.934 4.740 0.006 0.000 0.189 24 N C 0.994 176.557 175.510 0.087 0.000 1.113 24 N CA 0.073 53.172 53.050 0.082 0.000 0.858 24 N CB -0.197 38.317 38.487 0.046 0.000 0.970 24 N HN 0.474 nan 8.380 nan 0.000 0.471 25 Y N 1.045 121.344 120.300 -0.002 0.000 2.069 25 Y HA -0.402 4.151 4.550 0.006 0.000 0.278 25 Y C 2.092 177.958 175.900 -0.056 0.000 1.175 25 Y CA 1.607 59.687 58.100 -0.034 0.000 1.134 25 Y CB -0.442 38.008 38.460 -0.017 0.000 0.965 25 Y HN 0.113 nan 8.280 nan 0.000 0.498 26 c N 0.770 119.443 118.600 0.121 0.000 2.429 26 c HA -0.182 4.391 4.570 0.006 0.000 0.277 26 c C 2.507 176.523 174.090 -0.123 0.000 1.262 26 c CA 1.267 57.587 56.329 -0.016 0.000 1.733 26 c CB -1.410 41.190 42.510 0.150 0.000 2.010 26 c HN 0.647 nan 8.230 nan 0.000 0.483 27 N N 0.797 119.522 118.700 0.041 0.000 2.094 27 N HA -0.158 4.585 4.740 0.006 0.000 0.191 27 N C 1.802 177.278 175.510 -0.057 0.000 1.023 27 N CA 1.413 54.513 53.050 0.083 0.000 0.857 27 N CB -0.529 38.021 38.487 0.105 0.000 1.013 27 N HN 0.670 nan 8.380 nan 0.000 0.426 28 Q N -0.473 119.244 119.800 -0.137 0.000 2.046 28 Q HA 0.040 4.383 4.340 0.006 0.000 0.200 28 Q C 1.904 177.731 176.000 -0.289 0.000 0.975 28 Q CA 0.871 56.562 55.803 -0.188 0.000 0.836 28 Q CB -0.032 28.588 28.738 -0.197 0.000 0.896 28 Q HN 0.320 nan 8.270 nan 0.000 0.428 29 M N -0.186 119.116 119.600 -0.496 0.000 2.200 29 M HA -0.059 4.424 4.480 0.006 0.000 0.265 29 M C 2.032 178.137 176.300 -0.326 0.000 1.066 29 M CA 1.137 56.062 55.300 -0.624 0.000 1.127 29 M CB -0.520 31.297 32.600 -1.306 0.000 1.379 29 M HN 0.289 nan 8.290 nan 0.000 0.420 30 M N -0.213 119.234 119.600 -0.254 0.000 2.229 30 M HA -0.161 4.322 4.480 0.006 0.000 0.264 30 M C 2.031 178.276 176.300 -0.091 0.000 1.063 30 M CA 1.355 56.545 55.300 -0.183 0.000 1.114 30 M CB -1.156 31.131 32.600 -0.523 0.000 1.387 30 M HN 0.288 nan 8.290 nan 0.000 0.420 31 K N -0.167 120.180 120.400 -0.087 0.000 2.044 31 K HA -0.038 4.286 4.320 0.006 0.000 0.204 31 K C 2.141 178.708 176.600 -0.056 0.000 1.049 31 K CA 1.240 57.505 56.287 -0.037 0.000 0.945 31 K CB 0.179 32.662 32.500 -0.028 0.000 0.724 31 K HN 0.084 nan 8.250 nan 0.000 0.440 32 S N 0.856 116.495 115.700 -0.101 0.000 2.370 32 S HA -0.064 4.410 4.470 0.006 0.000 0.226 32 S C 1.547 176.099 174.600 -0.080 0.000 1.033 32 S CA 1.088 59.226 58.200 -0.104 0.000 1.011 32 S CB -0.113 62.988 63.200 -0.166 0.000 0.852 32 S HN 0.278 nan 8.310 nan 0.000 0.457 33 R N 1.593 122.048 120.500 -0.075 0.000 2.335 33 R HA 0.217 4.561 4.340 0.006 0.000 0.223 33 R C -0.107 176.176 176.300 -0.028 0.000 0.940 33 R CA -0.072 56.007 56.100 -0.034 0.000 1.086 33 R CB -1.030 29.290 30.300 0.033 0.000 1.073 33 R HN 0.334 nan 8.270 nan 0.000 0.504 34 N N 0.438 119.124 118.700 -0.023 0.000 2.735 34 N HA -0.178 4.565 4.740 0.006 0.000 0.248 34 N C 0.150 175.658 175.510 -0.003 0.000 1.083 34 N CA 0.622 53.667 53.050 -0.007 0.000 0.703 34 N CB -1.573 36.909 38.487 -0.008 0.000 1.005 34 N HN 0.312 nan 8.380 nan 0.000 0.550 35 L N -0.589 120.631 121.223 -0.006 0.000 2.628 35 L HA 0.145 4.489 4.340 0.006 0.000 0.229 35 L C 1.476 178.380 176.870 0.057 0.000 1.137 35 L CA 0.976 55.812 54.840 -0.008 0.000 0.909 35 L CB 0.074 42.097 42.059 -0.060 0.000 1.137 35 L HN 0.302 nan 8.230 nan 0.000 0.470 36 T N -6.213 108.397 114.554 0.092 0.000 3.231 36 T HA 0.162 4.516 4.350 0.006 0.000 0.292 36 T C 1.386 176.222 174.700 0.226 0.000 1.001 36 T CA -0.526 61.684 62.100 0.184 0.000 0.920 36 T CB 0.321 69.315 68.868 0.210 0.000 1.140 36 T HN -0.131 nan 8.240 nan 0.000 0.525 37 K N 2.285 122.768 120.400 0.137 0.000 1.987 37 K HA -0.085 4.239 4.320 0.006 0.000 0.216 37 K C 1.167 177.886 176.600 0.198 0.000 1.051 37 K CA 1.880 58.250 56.287 0.139 0.000 0.942 37 K CB -0.266 32.271 32.500 0.061 0.000 0.722 37 K HN 0.452 nan 8.250 nan 0.000 0.444 38 D N -0.518 119.892 120.400 0.016 0.000 2.423 38 D HA 0.092 4.735 4.640 0.006 0.000 0.208 38 D C 0.396 176.220 176.300 -0.794 0.000 1.068 38 D CA 0.256 54.127 54.000 -0.215 0.000 0.860 38 D CB 0.922 41.635 40.800 -0.145 0.000 0.992 38 D HN 0.081 nan 8.370 nan 0.000 0.504 39 R N -0.887 119.339 120.500 -0.457 0.000 2.733 39 R HA 0.432 4.776 4.340 0.006 0.000 0.272 39 R C -1.287 175.011 176.300 -0.004 0.000 1.029 39 R CA -0.678 55.166 56.100 -0.426 0.000 0.888 39 R CB 1.662 31.806 30.300 -0.260 0.000 1.251 39 R HN -0.101 nan 8.270 nan 0.000 0.464 40 c N 1.765 120.421 118.600 0.093 0.000 2.303 40 c HA 0.278 4.852 4.570 0.006 0.000 0.341 40 c C 0.507 174.685 174.090 0.146 0.000 1.244 40 c CA -0.641 55.798 56.329 0.184 0.000 1.765 40 c CB -0.153 42.435 42.510 0.130 0.000 2.379 40 c HN 0.614 nan 8.230 nan 0.000 0.530 41 K N 5.482 125.990 120.400 0.180 0.000 2.412 41 K HA 0.082 4.405 4.320 0.006 0.000 0.281 41 K C -1.083 175.636 176.600 0.198 0.000 1.027 41 K CA -0.754 55.605 56.287 0.119 0.000 0.989 41 K CB 0.882 33.414 32.500 0.054 0.000 0.935 41 K HN 0.428 nan 8.250 nan 0.000 0.475 42 P HA -0.084 nan 4.420 nan 0.000 0.216 42 P C -0.225 177.179 177.300 0.173 0.000 1.153 42 P CA 0.693 63.867 63.100 0.124 0.000 0.844 42 P CB 0.323 32.059 31.700 0.059 0.000 0.787 43 V N -0.112 119.874 119.914 0.118 0.000 2.760 43 V HA 0.507 4.631 4.120 0.006 0.000 0.309 43 V C -0.837 175.262 176.094 0.008 0.000 1.077 43 V CA -0.578 61.774 62.300 0.087 0.000 0.910 43 V CB 1.796 33.657 31.823 0.063 0.000 1.008 43 V HN 0.041 nan 8.190 nan 0.000 0.424 44 N N 1.109 119.769 118.700 -0.067 0.000 2.452 44 N HA 0.505 5.249 4.740 0.006 0.000 0.277 44 N C -1.195 174.099 175.510 -0.360 0.000 1.078 44 N CA -0.262 52.647 53.050 -0.235 0.000 0.947 44 N CB 2.235 40.489 38.487 -0.388 0.000 1.655 44 N HN 0.633 nan 8.380 nan 0.000 0.490 45 T N 2.872 117.134 114.554 -0.487 0.000 2.794 45 T HA 0.497 4.850 4.350 0.006 0.000 0.280 45 T C -0.836 173.444 174.700 -0.700 0.000 0.987 45 T CA -0.081 61.660 62.100 -0.599 0.000 0.993 45 T CB 0.155 68.404 68.868 -1.031 0.000 0.939 45 T HN 0.238 nan 8.240 nan 0.000 0.449 46 F N 1.773 121.580 119.950 -0.238 0.000 2.443 46 F HA 0.552 5.082 4.527 0.005 0.000 0.335 46 F C 0.098 175.726 175.800 -0.287 0.000 1.104 46 F CA -0.987 56.869 58.000 -0.239 0.000 1.013 46 F CB 1.388 40.293 39.000 -0.157 0.000 1.136 46 F HN 0.173 nan 8.300 nan 0.000 0.470 47 V N 3.322 123.206 119.914 -0.049 0.000 2.398 47 V HA 0.223 4.347 4.120 0.006 0.000 0.286 47 V C -0.085 175.970 176.094 -0.064 0.000 1.026 47 V CA -0.837 61.461 62.300 -0.003 0.000 0.868 47 V CB 1.048 32.951 31.823 0.134 0.000 0.982 47 V HN 0.651 nan 8.190 nan 0.000 0.443 48 H N 4.486 123.610 119.070 0.090 0.000 2.588 48 H HA 0.465 5.024 4.556 0.006 0.000 0.223 48 H C -0.272 175.090 175.328 0.055 0.000 1.804 48 H CA -0.146 55.938 56.048 0.059 0.000 1.269 48 H CB 0.387 30.155 29.762 0.009 0.000 1.670 48 H HN 0.649 nan 8.280 nan 0.000 0.539 49 E N 0.627 120.913 120.200 0.144 0.000 2.456 49 E HA 0.188 4.541 4.350 0.006 0.000 0.276 49 E C -0.118 176.540 176.600 0.097 0.000 0.981 49 E CA -0.794 55.674 56.400 0.113 0.000 0.814 49 E CB 1.612 31.377 29.700 0.108 0.000 1.382 49 E HN 0.359 nan 8.360 nan 0.000 0.459 50 S N 0.060 115.808 115.700 0.080 0.000 2.579 50 S HA 0.052 4.525 4.470 0.006 0.000 0.275 50 S C 1.196 175.844 174.600 0.079 0.000 1.345 50 S CA -0.518 57.724 58.200 0.070 0.000 1.031 50 S CB 0.624 63.857 63.200 0.054 0.000 0.892 50 S HN 0.536 nan 8.310 nan 0.000 0.529 51 L N 2.489 123.758 121.223 0.076 0.000 2.042 51 L HA 0.002 4.345 4.340 0.006 0.000 0.210 51 L C 2.585 179.492 176.870 0.061 0.000 1.076 51 L CA 2.424 57.316 54.840 0.086 0.000 0.749 51 L CB -1.614 40.490 42.059 0.075 0.000 0.893 51 L HN 0.958 nan 8.230 nan 0.000 0.432 52 A N -0.885 121.961 122.820 0.044 0.000 1.908 52 A HA -0.241 4.082 4.320 0.006 0.000 0.218 52 A C 2.000 179.599 177.584 0.025 0.000 1.181 52 A CA 1.990 54.044 52.037 0.027 0.000 0.627 52 A CB -0.860 18.154 19.000 0.025 0.000 0.818 52 A HN 0.529 nan 8.150 nan 0.000 0.445 53 D N -0.670 119.754 120.400 0.041 0.000 2.178 53 D HA -0.058 4.586 4.640 0.006 0.000 0.202 53 D C 1.970 178.293 176.300 0.039 0.000 0.974 53 D CA 1.124 55.149 54.000 0.042 0.000 0.841 53 D CB -0.173 40.660 40.800 0.056 0.000 0.953 53 D HN 0.225 nan 8.370 nan 0.000 0.478 54 V N 0.543 120.494 119.914 0.063 0.000 2.407 54 V HA -0.189 3.934 4.120 0.006 0.000 0.245 54 V C 2.318 178.404 176.094 -0.013 0.000 1.041 54 V CA 1.345 63.691 62.300 0.077 0.000 1.040 54 V CB -0.400 31.537 31.823 0.189 0.000 0.671 54 V HN 0.174 nan 8.190 nan 0.000 0.455 55 Q N 0.105 119.889 119.800 -0.028 0.000 2.124 55 Q HA -0.145 4.198 4.340 0.006 0.000 0.202 55 Q C 2.343 178.275 176.000 -0.114 0.000 0.977 55 Q CA 1.642 57.385 55.803 -0.100 0.000 0.850 55 Q CB -0.415 28.283 28.738 -0.067 0.000 0.901 55 Q HN 0.659 nan 8.270 nan 0.000 0.429 56 A N 1.008 123.787 122.820 -0.068 0.000 2.070 56 A HA -0.081 4.242 4.320 0.006 0.000 0.220 56 A C 2.236 179.745 177.584 -0.124 0.000 1.159 56 A CA 1.286 53.279 52.037 -0.073 0.000 0.656 56 A CB -0.590 18.394 19.000 -0.027 0.000 0.800 56 A HN 0.395 nan 8.150 nan 0.000 0.453 57 A N -1.051 121.694 122.820 -0.126 0.000 2.019 57 A HA -0.165 4.158 4.320 0.006 0.000 0.219 57 A C 2.038 179.476 177.584 -0.243 0.000 1.164 57 A CA 1.507 53.451 52.037 -0.155 0.000 0.644 57 A CB -1.219 17.727 19.000 -0.090 0.000 0.805 57 A HN 0.610 nan 8.150 nan 0.000 0.449 58 c N 0.329 118.719 118.600 -0.350 0.000 2.466 58 c HA 0.035 4.608 4.570 0.006 0.000 0.283 58 c C 2.347 175.977 174.090 -0.767 0.000 1.472 58 c CA 1.109 57.027 56.329 -0.686 0.000 1.765 58 c CB -1.452 40.735 42.510 -0.538 0.000 1.724 58 c HN 0.740 nan 8.230 nan 0.000 0.560 59 S N -1.625 113.850 115.700 -0.374 0.000 2.754 59 S HA 0.242 4.715 4.470 0.006 0.000 0.247 59 S C 0.272 174.803 174.600 -0.115 0.000 1.031 59 S CA -0.425 57.652 58.200 -0.206 0.000 1.014 59 S CB 0.009 63.151 63.200 -0.096 0.000 0.918 59 S HN 0.685 nan 8.310 nan 0.000 0.519 60 Q N 1.136 120.818 119.800 -0.197 0.000 3.060 60 Q HA 0.428 4.772 4.340 0.006 0.000 0.211 60 Q C -0.505 175.412 176.000 -0.138 0.000 1.164 60 Q CA -0.755 54.731 55.803 -0.528 0.000 0.373 60 Q CB 0.105 28.265 28.738 -0.963 0.000 5.666 60 Q HN 0.150 nan 8.270 nan 0.000 0.318 61 K N 1.970 122.245 120.400 -0.208 0.000 2.316 61 K HA 0.081 4.404 4.320 0.006 0.000 0.289 61 K C -0.834 175.745 176.600 -0.036 0.000 1.070 61 K CA 0.031 56.362 56.287 0.073 0.000 0.928 61 K CB 0.083 32.664 32.500 0.135 0.000 1.039 61 K HN 0.262 nan 8.250 nan 0.000 0.480 62 N N 3.439 122.074 118.700 -0.109 0.000 2.442 62 N HA 0.204 4.947 4.740 0.006 0.000 0.265 62 N C -1.081 174.254 175.510 -0.293 0.000 1.138 62 N CA -0.288 52.476 53.050 -0.476 0.000 0.956 62 N CB 0.465 38.757 38.487 -0.325 0.000 1.067 62 N HN 0.315 nan 8.380 nan 0.000 0.474 63 V N 0.374 120.084 119.914 -0.341 0.000 3.130 63 V HA 0.913 5.036 4.120 0.006 0.000 0.310 63 V C 0.007 175.991 176.094 -0.184 0.000 1.158 63 V CA -1.398 60.785 62.300 -0.196 0.000 1.029 63 V CB 0.993 32.730 31.823 -0.144 0.000 1.057 63 V HN 0.713 nan 8.190 nan 0.000 0.436 64 A N 0.686 123.434 122.820 -0.120 0.000 2.407 64 A HA 0.584 4.907 4.320 0.006 0.000 0.248 64 A C 0.399 177.928 177.584 -0.091 0.000 1.082 64 A CA -0.056 51.924 52.037 -0.096 0.000 0.785 64 A CB -0.078 18.883 19.000 -0.066 0.000 1.020 64 A HN 1.193 nan 8.150 nan 0.000 0.489 65 c N 1.062 119.617 118.600 -0.076 0.000 2.422 65 c HA 0.277 4.850 4.570 0.006 0.000 0.364 65 c C 1.996 176.056 174.090 -0.050 0.000 1.251 65 c CA -0.544 55.747 56.329 -0.064 0.000 2.441 65 c CB 0.604 43.087 42.510 -0.046 0.000 2.393 65 c HN 1.056 nan 8.230 nan 0.000 0.606 66 K N 1.592 121.965 120.400 -0.045 0.000 2.152 66 K HA -0.160 4.164 4.320 0.006 0.000 0.206 66 K C 1.544 178.126 176.600 -0.030 0.000 1.048 66 K CA 1.800 58.067 56.287 -0.034 0.000 0.933 66 K CB -0.136 32.348 32.500 -0.026 0.000 0.721 66 K HN 0.756 nan 8.250 nan 0.000 0.447 67 N N -0.319 118.361 118.700 -0.033 0.000 2.461 67 N HA -0.025 4.719 4.740 0.006 0.000 0.188 67 N C 0.954 176.449 175.510 -0.024 0.000 1.134 67 N CA 1.103 54.136 53.050 -0.029 0.000 0.878 67 N CB 0.504 38.969 38.487 -0.037 0.000 0.972 67 N HN 0.259 nan 8.380 nan 0.000 0.456 68 G N -0.770 108.013 108.800 -0.027 0.000 2.195 68 G HA2 -0.293 3.671 3.960 0.006 0.000 0.246 68 G HA3 -0.293 3.671 3.960 0.006 0.000 0.246 68 G C -0.134 174.753 174.900 -0.023 0.000 0.984 68 G CA 0.127 45.212 45.100 -0.024 0.000 0.633 68 G HN 0.495 nan 8.290 nan 0.000 0.525 69 Q N 0.223 120.011 119.800 -0.020 0.000 2.454 69 Q HA 0.436 4.780 4.340 0.006 0.000 0.247 69 Q C 1.453 177.438 176.000 -0.027 0.000 1.028 69 Q CA 0.936 56.732 55.803 -0.011 0.000 0.910 69 Q CB 0.536 29.277 28.738 0.005 0.000 1.276 69 Q HN 0.505 nan 8.270 nan 0.000 0.489 70 T N -2.286 112.256 114.554 -0.019 0.000 3.215 70 T HA 0.071 4.425 4.350 0.006 0.000 0.271 70 T C 0.306 174.975 174.700 -0.052 0.000 1.012 70 T CA -0.455 61.616 62.100 -0.048 0.000 0.899 70 T CB -0.125 68.722 68.868 -0.034 0.000 1.089 70 T HN 0.596 nan 8.240 nan 0.000 0.552 71 N N 0.423 119.121 118.700 -0.002 0.000 2.380 71 N HA 0.174 4.918 4.740 0.006 0.000 0.255 71 N C -0.485 175.045 175.510 0.033 0.000 1.158 71 N CA -0.448 52.659 53.050 0.095 0.000 0.878 71 N CB -0.651 37.943 38.487 0.178 0.000 1.138 71 N HN 0.267 nan 8.380 nan 0.000 0.509 72 c N 0.651 119.143 118.600 -0.180 0.000 2.365 72 c HA 0.583 5.157 4.570 0.006 0.000 0.349 72 c C -0.726 173.060 174.090 -0.507 0.000 1.191 72 c CA -0.309 55.916 56.329 -0.174 0.000 2.114 72 c CB -0.233 42.193 42.510 -0.139 0.000 2.367 72 c HN 0.421 nan 8.230 nan 0.000 0.530 73 Y N 0.824 121.058 120.300 -0.109 0.000 2.457 73 Y HA 0.467 5.021 4.550 0.005 0.000 0.343 73 Y C -0.053 175.765 175.900 -0.137 0.000 0.994 73 Y CA -0.460 57.571 58.100 -0.115 0.000 1.031 73 Y CB 1.242 39.625 38.460 -0.129 0.000 1.246 73 Y HN 0.600 nan 8.280 nan 0.000 0.449 74 Q N 2.331 122.115 119.800 -0.027 0.000 2.325 74 Q HA 0.457 4.800 4.340 0.006 0.000 0.262 74 Q C -0.552 175.430 176.000 -0.031 0.000 0.968 74 Q CA -0.809 54.973 55.803 -0.036 0.000 0.877 74 Q CB 1.082 29.787 28.738 -0.055 0.000 1.253 74 Q HN 0.800 nan 8.270 nan 0.000 0.448 75 S N 3.334 119.042 115.700 0.014 0.000 2.552 75 S HA -0.030 4.444 4.470 0.006 0.000 0.289 75 S C 0.412 175.122 174.600 0.183 0.000 1.304 75 S CA -0.195 58.019 58.200 0.023 0.000 1.063 75 S CB 0.313 63.561 63.200 0.081 0.000 0.848 75 S HN 0.660 nan 8.310 nan 0.000 0.499 76 Y N 2.132 122.521 120.300 0.148 0.000 2.293 76 Y HA 0.026 4.579 4.550 0.006 0.000 0.291 76 Y C 1.850 177.901 175.900 0.251 0.000 1.137 76 Y CA 0.675 58.866 58.100 0.152 0.000 1.202 76 Y CB -0.940 37.575 38.460 0.093 0.000 0.990 76 Y HN 0.879 nan 8.280 nan 0.000 0.537 77 S N -0.851 115.050 115.700 0.336 0.000 2.681 77 S HA 0.502 4.976 4.470 0.006 0.000 0.299 77 S C 0.139 174.706 174.600 -0.056 0.000 1.113 77 S CA -0.561 57.737 58.200 0.163 0.000 1.013 77 S CB 1.724 64.986 63.200 0.104 0.000 1.076 77 S HN 0.233 nan 8.310 nan 0.000 0.534 78 T N -0.225 114.153 114.554 -0.293 0.000 2.868 78 T HA 0.575 4.928 4.350 0.006 0.000 0.292 78 T C -0.070 174.569 174.700 -0.101 0.000 1.028 78 T CA -0.565 61.313 62.100 -0.370 0.000 1.059 78 T CB -0.054 68.613 68.868 -0.334 0.000 0.991 78 T HN 0.690 nan 8.240 nan 0.000 0.531 79 M N 1.497 121.073 119.600 -0.039 0.000 2.619 79 M HA 0.392 4.875 4.480 0.006 0.000 0.297 79 M C 0.033 176.368 176.300 0.058 0.000 1.229 79 M CA -0.942 54.380 55.300 0.037 0.000 0.860 79 M CB 2.648 35.301 32.600 0.089 0.000 1.741 79 M HN 0.764 nan 8.290 nan 0.000 0.462 80 S N 2.963 118.712 115.700 0.082 0.000 2.505 80 S HA 0.622 5.095 4.470 0.006 0.000 0.276 80 S C -0.667 174.064 174.600 0.219 0.000 1.274 80 S CA -0.606 57.653 58.200 0.099 0.000 1.053 80 S CB -0.217 63.014 63.200 0.051 0.000 0.919 80 S HN 0.553 nan 8.310 nan 0.000 0.490 81 I N 1.606 122.296 120.570 0.200 0.000 3.074 81 I HA 0.707 4.881 4.170 0.006 0.000 0.310 81 I C -0.978 175.252 176.117 0.188 0.000 1.153 81 I CA -0.794 60.632 61.300 0.210 0.000 0.993 81 I CB 2.458 40.537 38.000 0.132 0.000 1.237 81 I HN 0.363 nan 8.210 nan 0.000 0.443 82 T N 1.914 116.566 114.554 0.163 0.000 2.881 82 T HA 0.309 4.662 4.350 0.006 0.000 0.291 82 T C -1.135 173.637 174.700 0.121 0.000 0.990 82 T CA -0.189 61.995 62.100 0.140 0.000 0.976 82 T CB 1.271 70.230 68.868 0.152 0.000 0.970 82 T HN 0.692 nan 8.240 nan 0.000 0.438 83 D N 1.474 121.925 120.400 0.085 0.000 2.225 83 D HA 0.440 5.084 4.640 0.006 0.000 0.248 83 D C -0.734 175.634 176.300 0.113 0.000 1.096 83 D CA -0.332 53.701 54.000 0.055 0.000 0.863 83 D CB 0.624 41.456 40.800 0.053 0.000 1.156 83 D HN 0.491 nan 8.370 nan 0.000 0.450 84 c N 4.710 123.370 118.600 0.099 0.000 2.319 84 c HA 0.648 5.221 4.570 0.006 0.000 0.323 84 c C -0.067 174.154 174.090 0.218 0.000 1.277 84 c CA -0.801 55.623 56.329 0.158 0.000 1.517 84 c CB 0.194 42.732 42.510 0.048 0.000 2.206 84 c HN 0.531 nan 8.230 nan 0.000 0.486 85 R N 1.770 122.464 120.500 0.323 0.000 2.621 85 R HA 0.369 4.713 4.340 0.006 0.000 0.284 85 R C -0.744 175.680 176.300 0.205 0.000 0.998 85 R CA -0.614 55.647 56.100 0.268 0.000 0.895 85 R CB 1.996 32.376 30.300 0.133 0.000 1.195 85 R HN 0.738 nan 8.270 nan 0.000 0.450 86 E N 1.610 121.822 120.200 0.020 0.000 2.413 86 E HA -0.004 4.349 4.350 0.006 0.000 0.263 86 E C 0.255 176.785 176.600 -0.116 0.000 1.015 86 E CA 0.457 56.691 56.400 -0.276 0.000 0.916 86 E CB 0.789 30.331 29.700 -0.264 0.000 0.947 86 E HN 0.514 nan 8.360 nan 0.000 0.440 87 T N -0.853 113.619 114.554 -0.136 0.000 2.862 87 T HA 0.306 4.659 4.350 0.006 0.000 0.276 87 T C 1.328 175.990 174.700 -0.062 0.000 0.974 87 T CA -0.419 61.644 62.100 -0.061 0.000 0.966 87 T CB 1.439 70.282 68.868 -0.042 0.000 1.072 87 T HN 0.464 nan 8.240 nan 0.000 0.538 88 G N 0.103 108.882 108.800 -0.035 0.000 2.432 88 G HA2 -0.122 3.841 3.960 0.006 0.000 0.219 88 G HA3 -0.122 3.841 3.960 0.006 0.000 0.219 88 G C 1.493 176.373 174.900 -0.034 0.000 1.135 88 G CA 0.563 45.645 45.100 -0.029 0.000 0.767 88 G HN 0.685 nan 8.290 nan 0.000 0.550 89 S N -0.157 115.520 115.700 -0.038 0.000 2.607 89 S HA 0.167 4.640 4.470 0.006 0.000 0.224 89 S C 1.238 175.807 174.600 -0.053 0.000 0.969 89 S CA -0.023 58.155 58.200 -0.037 0.000 0.927 89 S CB 0.047 63.230 63.200 -0.029 0.000 0.772 89 S HN 0.310 nan 8.310 nan 0.000 0.533 90 S N 2.169 117.820 115.700 -0.081 0.000 2.528 90 S HA 0.376 4.849 4.470 0.006 0.000 0.277 90 S C -0.386 174.177 174.600 -0.062 0.000 1.297 90 S CA -0.270 57.865 58.200 -0.109 0.000 1.052 90 S CB 0.299 63.370 63.200 -0.215 0.000 0.917 90 S HN 0.388 nan 8.310 nan 0.000 0.492 91 K N 4.200 124.578 120.400 -0.037 0.000 2.616 91 K HA 0.142 4.466 4.320 0.006 0.000 0.255 91 K C -1.565 175.057 176.600 0.037 0.000 0.995 91 K CA -0.685 55.608 56.287 0.010 0.000 0.860 91 K CB 0.722 33.223 32.500 0.002 0.000 1.264 91 K HN 0.700 nan 8.250 nan 0.000 0.451 92 Y N 5.746 126.030 120.300 -0.027 0.000 2.805 92 Y HA 0.030 4.580 4.550 -0.000 0.000 0.337 92 Y C -1.430 174.465 175.900 -0.009 0.000 1.252 92 Y CA -0.456 57.637 58.100 -0.012 0.000 1.515 92 Y CB 0.819 39.276 38.460 -0.004 0.000 1.305 92 Y HN 0.503 nan 8.280 nan 0.000 0.600 93 P HA 0.050 nan 4.420 nan 0.000 0.255 93 P C -1.213 175.836 177.300 -0.418 0.000 1.427 93 P CA 0.445 62.874 63.100 -1.118 0.000 0.863 93 P CB -0.141 30.949 31.700 -1.017 0.000 1.444 94 N N 0.063 118.640 118.700 -0.205 0.000 3.114 94 N HA 0.178 4.921 4.740 0.006 0.000 0.289 94 N C -0.303 175.172 175.510 -0.059 0.000 1.519 94 N CA -0.571 52.416 53.050 -0.106 0.000 1.026 94 N CB 0.250 38.688 38.487 -0.081 0.000 1.306 94 N HN 0.098 nan 8.380 nan 0.000 0.495 95 c N 1.360 119.945 118.600 -0.024 0.000 2.689 95 c HA 0.593 5.166 4.570 0.006 0.000 0.409 95 c C 0.947 174.989 174.090 -0.079 0.000 1.293 95 c CA -0.412 55.893 56.329 -0.040 0.000 2.136 95 c CB -0.379 42.197 42.510 0.111 0.000 2.719 95 c HN 0.577 nan 8.230 nan 0.000 0.644 96 A N 2.030 124.684 122.820 -0.277 0.000 2.459 96 A HA 0.747 5.070 4.320 0.006 0.000 0.296 96 A C -1.549 175.798 177.584 -0.396 0.000 1.039 96 A CA -0.379 51.553 52.037 -0.176 0.000 0.698 96 A CB 0.687 19.627 19.000 -0.101 0.000 1.261 96 A HN 0.778 nan 8.150 nan 0.000 0.405 97 Y N 0.830 121.150 120.300 0.035 0.000 2.485 97 Y HA 0.570 5.124 4.550 0.005 0.000 0.345 97 Y C 0.324 176.257 175.900 0.054 0.000 0.998 97 Y CA -0.610 57.519 58.100 0.048 0.000 1.059 97 Y CB 2.239 40.737 38.460 0.063 0.000 1.234 97 Y HN 0.711 nan 8.280 nan 0.000 0.461 98 K N 1.232 121.758 120.400 0.209 0.000 2.172 98 K HA 0.443 4.766 4.320 0.006 0.000 0.276 98 K C -1.009 175.701 176.600 0.184 0.000 1.013 98 K CA -0.308 56.068 56.287 0.150 0.000 0.913 98 K CB 0.775 33.335 32.500 0.100 0.000 1.055 98 K HN 0.695 nan 8.250 nan 0.000 0.461 99 T N 3.255 117.902 114.554 0.155 0.000 2.756 99 T HA 0.230 4.583 4.350 0.006 0.000 0.290 99 T C -0.973 173.787 174.700 0.100 0.000 0.985 99 T CA -0.416 61.780 62.100 0.160 0.000 0.955 99 T CB 1.199 70.172 68.868 0.175 0.000 0.930 99 T HN 0.532 nan 8.240 nan 0.000 0.451 100 T N 3.847 118.456 114.554 0.091 0.000 2.833 100 T HA 0.362 4.715 4.350 0.006 0.000 0.297 100 T C -0.288 174.435 174.700 0.038 0.000 1.015 100 T CA -0.735 61.399 62.100 0.056 0.000 0.963 100 T CB 1.466 70.369 68.868 0.059 0.000 0.955 100 T HN 0.451 nan 8.240 nan 0.000 0.449 101 Q N 2.558 122.359 119.800 0.002 0.000 2.261 101 Q HA 0.732 5.075 4.340 0.006 0.000 0.252 101 Q C -0.847 175.151 176.000 -0.004 0.000 0.915 101 Q CA -0.278 55.510 55.803 -0.025 0.000 0.915 101 Q CB 0.906 29.590 28.738 -0.090 0.000 1.204 101 Q HN 0.875 nan 8.270 nan 0.000 0.421 102 A N 3.780 126.607 122.820 0.012 0.000 2.581 102 A HA 0.675 4.999 4.320 0.006 0.000 0.290 102 A C -1.565 176.033 177.584 0.023 0.000 1.119 102 A CA -0.941 51.108 52.037 0.020 0.000 0.670 102 A CB 1.468 20.492 19.000 0.041 0.000 1.280 102 A HN 0.770 nan 8.150 nan 0.000 0.425 103 N N 1.363 120.071 118.700 0.014 0.000 2.483 103 N HA 0.487 5.230 4.740 0.006 0.000 0.267 103 N C -1.278 174.225 175.510 -0.013 0.000 0.998 103 N CA -0.412 52.638 53.050 0.000 0.000 0.918 103 N CB 1.615 40.090 38.487 -0.019 0.000 1.215 103 N HN 0.523 nan 8.380 nan 0.000 0.500 104 K N 1.009 121.405 120.400 -0.007 0.000 2.522 104 K HA 0.375 4.698 4.320 0.006 0.000 0.275 104 K C -0.732 175.835 176.600 -0.055 0.000 1.006 104 K CA -0.744 55.535 56.287 -0.015 0.000 0.890 104 K CB 1.087 33.640 32.500 0.089 0.000 1.475 104 K HN 0.462 nan 8.250 nan 0.000 0.441 105 H N 0.498 119.610 119.070 0.070 0.000 2.707 105 H HA 0.316 4.875 4.556 0.006 0.000 0.359 105 H C 0.371 175.728 175.328 0.048 0.000 1.113 105 H CA -0.222 55.861 56.048 0.059 0.000 1.422 105 H CB 0.377 30.164 29.762 0.042 0.000 1.443 105 H HN 0.455 nan 8.280 nan 0.000 0.591 106 I N 0.049 120.702 120.570 0.139 0.000 2.525 106 I HA 0.519 4.693 4.170 0.006 0.000 0.301 106 I C -0.748 175.292 176.117 -0.128 0.000 0.992 106 I CA -0.782 60.519 61.300 0.002 0.000 1.162 106 I CB 1.489 39.544 38.000 0.093 0.000 1.332 106 I HN 0.396 nan 8.210 nan 0.000 0.458 107 I N 6.184 126.534 120.570 -0.367 0.000 2.410 107 I HA 0.466 4.639 4.170 0.006 0.000 0.286 107 I C -0.484 175.385 176.117 -0.414 0.000 1.009 107 I CA -0.901 60.224 61.300 -0.292 0.000 1.111 107 I CB 1.908 39.774 38.000 -0.224 0.000 1.262 107 I HN 0.556 nan 8.210 nan 0.000 0.443 108 V N 2.730 122.510 119.914 -0.224 0.000 2.914 108 V HA 0.918 5.042 4.120 0.006 0.000 0.314 108 V C -0.028 176.019 176.094 -0.078 0.000 1.084 108 V CA -0.755 61.440 62.300 -0.175 0.000 0.963 108 V CB 1.704 33.416 31.823 -0.185 0.000 1.025 108 V HN 0.727 nan 8.190 nan 0.000 0.432 109 A N 2.047 124.839 122.820 -0.046 0.000 2.309 109 A HA 0.761 5.084 4.320 0.006 0.000 0.298 109 A C -0.076 177.412 177.584 -0.160 0.000 1.165 109 A CA -0.309 51.721 52.037 -0.011 0.000 0.821 109 A CB 0.431 19.492 19.000 0.102 0.000 1.102 109 A HN 1.160 nan 8.150 nan 0.000 0.500 110 c N 1.433 119.903 118.600 -0.215 0.000 2.561 110 c HA 0.873 5.446 4.570 0.006 0.000 0.319 110 c C -0.107 173.620 174.090 -0.605 0.000 1.198 110 c CA -0.441 55.528 56.329 -0.600 0.000 1.665 110 c CB 0.900 42.747 42.510 -1.105 0.000 2.258 110 c HN 1.014 nan 8.230 nan 0.000 0.493 111 E N 0.920 120.791 120.200 -0.549 0.000 2.423 111 E HA 0.657 5.010 4.350 0.006 0.000 0.280 111 E C -0.277 176.292 176.600 -0.052 0.000 1.030 111 E CA -0.284 56.017 56.400 -0.165 0.000 0.812 111 E CB 1.308 30.976 29.700 -0.052 0.000 1.313 111 E HN 1.561 nan 8.360 nan 0.000 0.456 112 G N 0.959 109.835 108.800 0.127 0.000 2.660 112 G HA2 -0.089 3.875 3.960 0.006 0.000 0.247 112 G HA3 -0.089 3.875 3.960 0.006 0.000 0.247 112 G C -1.330 173.651 174.900 0.134 0.000 1.328 112 G CA -0.379 44.777 45.100 0.093 0.000 0.884 112 G HN 0.669 nan 8.290 nan 0.000 0.531 113 N N 1.731 120.469 118.700 0.063 0.000 2.549 113 N HA 0.594 5.337 4.740 0.006 0.000 0.281 113 N C -1.866 173.657 175.510 0.023 0.000 1.084 113 N CA -0.736 52.342 53.050 0.046 0.000 0.862 113 N CB 1.698 40.199 38.487 0.024 0.000 1.333 113 N HN 0.794 nan 8.380 nan 0.000 0.523 114 P HA 0.015 nan 4.420 nan 0.000 0.270 114 P C -0.965 176.372 177.300 0.062 0.000 1.223 114 P CA -0.143 62.976 63.100 0.030 0.000 0.785 114 P CB 0.668 32.372 31.700 0.006 0.000 0.923 115 Y N 2.457 122.702 120.300 -0.091 0.000 2.556 115 Y HA 0.349 4.902 4.550 0.006 0.000 0.352 115 Y C 0.165 175.967 175.900 -0.162 0.000 1.006 115 Y CA -0.369 57.659 58.100 -0.121 0.000 1.277 115 Y CB -0.162 38.218 38.460 -0.134 0.000 1.136 115 Y HN 0.265 nan 8.280 nan 0.000 0.523 116 V N 3.836 123.564 119.914 -0.310 0.000 3.141 116 V HA 0.755 4.878 4.120 0.006 0.000 0.312 116 V C -2.943 172.854 176.094 -0.495 0.000 1.157 116 V CA -3.427 58.668 62.300 -0.342 0.000 1.041 116 V CB 1.953 33.652 31.823 -0.208 0.000 1.071 116 V HN 0.459 nan 8.190 nan 0.000 0.441 117 P HA 0.280 nan 4.420 nan 0.000 0.271 117 P C 0.461 177.286 177.300 -0.792 0.000 1.220 117 P CA 0.311 62.866 63.100 -0.909 0.000 0.768 117 P CB 0.983 31.689 31.700 -1.656 0.000 0.848 118 V N -0.232 119.372 119.914 -0.518 0.000 3.548 118 V HA 0.379 4.502 4.120 0.006 0.000 0.279 118 V C 0.003 175.908 176.094 -0.314 0.000 1.446 118 V CA 0.320 62.407 62.300 -0.356 0.000 1.023 118 V CB -0.891 30.671 31.823 -0.435 0.000 0.820 118 V HN 0.453 nan 8.190 nan 0.000 0.438 119 H N -0.691 118.485 119.070 0.176 0.000 2.996 119 H HA 0.572 5.132 4.556 0.005 0.000 0.368 119 H C -1.906 173.592 175.328 0.284 0.000 1.185 119 H CA -0.486 55.730 56.048 0.280 0.000 1.160 119 H CB 2.517 32.349 29.762 0.117 0.000 1.820 119 H HN 0.207 nan 8.280 nan 0.000 0.547 120 F N 2.104 122.165 119.950 0.185 0.000 2.391 120 F HA 0.157 4.687 4.527 0.006 0.000 0.359 120 F C 0.552 176.335 175.800 -0.028 0.000 1.122 120 F CA -0.243 57.718 58.000 -0.065 0.000 1.120 120 F CB 0.888 39.455 39.000 -0.722 0.000 1.142 120 F HN 0.642 nan 8.300 nan 0.000 0.483 121 D N 3.570 123.808 120.400 -0.270 0.000 2.201 121 D HA 0.358 5.002 4.640 0.006 0.000 0.209 121 D C -0.123 176.113 176.300 -0.107 0.000 0.961 121 D CA 1.248 55.169 54.000 -0.133 0.000 0.861 121 D CB 0.444 41.160 40.800 -0.139 0.000 0.997 121 D HN 0.609 nan 8.370 nan 0.000 0.486 122 A N -1.224 121.413 122.820 -0.305 0.000 2.490 122 A HA 0.553 4.877 4.320 0.006 0.000 0.292 122 A C -1.331 176.181 177.584 -0.120 0.000 1.047 122 A CA -0.245 51.755 52.037 -0.062 0.000 0.632 122 A CB 0.602 19.580 19.000 -0.037 0.000 1.323 122 A HN 0.173 nan 8.150 nan 0.000 0.448 123 S N -0.582 115.186 115.700 0.113 0.000 2.542 123 S HA 0.859 5.333 4.470 0.006 0.000 0.293 123 S C -0.611 174.053 174.600 0.107 0.000 1.089 123 S CA -0.075 58.212 58.200 0.145 0.000 0.961 123 S CB 1.373 64.735 63.200 0.270 0.000 1.062 123 S HN 2.319 nan 8.310 nan 0.000 0.483 124 V N 0.000 119.992 119.914 0.130 0.000 2.409 124 V HA 0.000 4.123 4.120 0.006 0.000 0.244 124 V CA 0.000 62.378 62.300 0.130 0.000 1.235 124 V CB 0.000 31.869 31.823 0.076 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556