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 2czj_1_A DATA FIRST_RESID 2 DATA SEQUENCE APVLENRRAR HDYEILETYE AGIALKGTEV KSLRAGKVDF TGSFARFEDG DATA SEQUENCE ELYLENLYIA PYEKGSYANV DPRRKRKLLL HKHELRRLLG KVEQKGLTLV DATA SEQUENCE PLKIYFNERG YAKVLLGLAR GK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.649 177.584 0.108 0.000 1.274 2 A CA 0.000 52.049 52.037 0.021 0.000 0.836 2 A CB 0.000 18.981 19.000 -0.032 0.000 0.831 3 P HA -0.082 nan 4.420 nan 0.000 0.298 3 P C -0.098 177.365 177.300 0.272 0.000 1.961 3 P CA 0.931 64.211 63.100 0.300 0.000 1.754 3 P CB -0.159 31.664 31.700 0.205 0.000 0.277 4 V N -1.454 118.626 119.914 0.278 0.000 3.196 4 V HA -0.203 3.917 4.120 0.000 0.000 0.280 4 V C 0.494 176.701 176.094 0.189 0.000 1.155 4 V CA 1.223 63.666 62.300 0.239 0.000 1.264 4 V CB -1.765 30.140 31.823 0.135 0.000 0.759 4 V HN 0.185 nan 8.190 nan 0.000 0.403 5 L N 5.477 126.832 121.223 0.221 0.000 2.406 5 L HA 0.528 4.868 4.340 0.000 0.000 0.270 5 L C 0.308 177.298 176.870 0.201 0.000 0.982 5 L CA -0.157 54.806 54.840 0.204 0.000 0.843 5 L CB 1.786 43.987 42.059 0.237 0.000 1.225 5 L HN 0.599 nan 8.230 nan 0.000 0.412 6 E N 1.366 121.607 120.200 0.069 0.000 2.267 6 E HA 0.222 4.572 4.350 0.000 0.000 0.258 6 E C -0.640 175.755 176.600 -0.342 0.000 1.074 6 E CA -0.843 55.494 56.400 -0.106 0.000 0.915 6 E CB 1.405 31.068 29.700 -0.061 0.000 1.186 6 E HN 0.298 nan 8.360 nan 0.000 0.439 7 N N 1.662 120.005 118.700 -0.595 0.000 2.558 7 N HA 0.012 4.752 4.740 0.000 0.000 0.233 7 N C 0.335 175.711 175.510 -0.224 0.000 1.038 7 N CA 0.011 52.669 53.050 -0.653 0.000 0.934 7 N CB 0.399 38.379 38.487 -0.845 0.000 1.175 7 N HN 0.251 nan 8.380 nan 0.000 0.512 8 R N 2.277 122.725 120.500 -0.088 0.000 2.236 8 R HA 0.059 4.399 4.340 0.000 0.000 0.208 8 R C 1.279 177.646 176.300 0.111 0.000 1.036 8 R CA 0.409 56.525 56.100 0.027 0.000 1.001 8 R CB -0.014 30.334 30.300 0.079 0.000 0.896 8 R HN 0.470 nan 8.270 nan 0.000 0.464 9 R N 0.573 121.110 120.500 0.062 0.000 2.115 9 R HA 0.047 4.388 4.340 0.000 0.000 0.230 9 R C 1.670 177.999 176.300 0.049 0.000 1.111 9 R CA 1.741 57.899 56.100 0.096 0.000 0.976 9 R CB -0.546 29.811 30.300 0.095 0.000 0.870 9 R HN 0.156 nan 8.270 nan 0.000 0.445 10 A N 0.191 123.007 122.820 -0.006 0.000 1.898 10 A HA -0.012 4.308 4.320 0.000 0.000 0.214 10 A C 2.190 179.643 177.584 -0.218 0.000 1.183 10 A CA 1.070 53.073 52.037 -0.056 0.000 0.622 10 A CB -0.541 18.578 19.000 0.198 0.000 0.824 10 A HN 0.372 nan 8.150 nan 0.000 0.444 11 R N 0.031 120.337 120.500 -0.323 0.000 2.133 11 R HA -0.241 4.099 4.340 0.000 0.000 0.245 11 R C 1.759 177.758 176.300 -0.503 0.000 1.137 11 R CA 2.363 58.182 56.100 -0.469 0.000 0.947 11 R CB -0.575 29.351 30.300 -0.622 0.000 0.865 11 R HN 0.788 nan 8.270 nan 0.000 0.437 12 H N -1.556 117.450 119.070 -0.106 0.000 2.547 12 H HA 0.076 4.633 4.556 0.000 0.000 0.266 12 H C 0.613 175.833 175.328 -0.181 0.000 0.988 12 H CA 0.552 56.533 56.048 -0.111 0.000 1.147 12 H CB 0.311 30.021 29.762 -0.086 0.000 1.365 12 H HN 0.352 nan 8.280 nan 0.000 0.589 13 D N 0.082 120.320 120.400 -0.270 0.000 2.840 13 D HA 0.074 4.715 4.640 0.000 0.000 0.277 13 D C 0.242 176.211 176.300 -0.551 0.000 1.066 13 D CA 0.708 54.402 54.000 -0.509 0.000 0.979 13 D CB 0.449 40.704 40.800 -0.908 0.000 1.157 13 D HN 0.228 nan 8.370 nan 0.000 0.466 14 Y N -0.258 120.045 120.300 0.005 0.000 2.833 14 Y HA 0.755 5.305 4.550 0.001 0.000 0.319 14 Y C -0.535 175.361 175.900 -0.007 0.000 1.254 14 Y CA -1.242 56.863 58.100 0.009 0.000 1.138 14 Y CB 0.753 39.227 38.460 0.024 0.000 1.352 14 Y HN -0.413 nan 8.280 nan 0.000 0.546 15 E N 0.665 120.985 120.200 0.199 0.000 2.275 15 E HA 0.433 4.783 4.350 0.000 0.000 0.270 15 E C -1.353 175.304 176.600 0.095 0.000 0.882 15 E CA -0.585 55.877 56.400 0.103 0.000 0.758 15 E CB 1.716 31.450 29.700 0.058 0.000 1.195 15 E HN 0.376 nan 8.360 nan 0.000 0.419 16 I N 3.832 124.444 120.570 0.070 0.000 2.529 16 I HA 0.054 4.225 4.170 0.000 0.000 0.284 16 I C 0.756 176.899 176.117 0.044 0.000 1.082 16 I CA 0.017 61.351 61.300 0.056 0.000 1.406 16 I CB 0.152 38.178 38.000 0.044 0.000 1.405 16 I HN 0.626 nan 8.210 nan 0.000 0.548 17 L N 4.521 125.773 121.223 0.048 0.000 2.356 17 L HA 0.243 4.583 4.340 0.000 0.000 0.193 17 L C 1.035 177.928 176.870 0.038 0.000 1.087 17 L CA 1.230 56.096 54.840 0.043 0.000 0.817 17 L CB -0.102 41.986 42.059 0.049 0.000 1.035 17 L HN 0.622 nan 8.230 nan 0.000 0.482 18 E N -1.289 118.945 120.200 0.056 0.000 2.393 18 E HA 0.602 4.952 4.350 0.000 0.000 0.265 18 E C -0.907 175.731 176.600 0.063 0.000 0.941 18 E CA -0.488 55.937 56.400 0.041 0.000 0.801 18 E CB 2.213 31.955 29.700 0.071 0.000 1.313 18 E HN 0.053 nan 8.360 nan 0.000 0.435 19 T N -1.122 113.443 114.554 0.017 0.000 3.109 19 T HA 0.482 4.832 4.350 0.000 0.000 0.311 19 T C -1.396 173.316 174.700 0.020 0.000 1.011 19 T CA -0.631 61.508 62.100 0.066 0.000 1.026 19 T CB 0.197 69.090 68.868 0.040 0.000 1.047 19 T HN 0.348 nan 8.240 nan 0.000 0.448 20 Y N 1.149 121.457 120.300 0.014 0.000 2.568 20 Y HA 0.702 5.252 4.550 0.000 0.000 0.327 20 Y C 0.607 176.515 175.900 0.014 0.000 1.163 20 Y CA -0.903 57.205 58.100 0.013 0.000 1.219 20 Y CB 1.696 40.155 38.460 -0.001 0.000 1.308 20 Y HN 0.814 nan 8.280 nan 0.000 0.503 21 E N 0.910 121.230 120.200 0.200 0.000 2.234 21 E HA 0.749 5.099 4.350 0.000 0.000 0.266 21 E C -1.891 174.744 176.600 0.059 0.000 0.877 21 E CA -0.941 55.526 56.400 0.111 0.000 0.758 21 E CB 1.464 31.236 29.700 0.120 0.000 1.170 21 E HN 0.675 nan 8.360 nan 0.000 0.415 22 A N 3.258 126.063 122.820 -0.025 0.000 2.402 22 A HA 0.634 4.954 4.320 0.000 0.000 0.291 22 A C -0.011 177.489 177.584 -0.140 0.000 1.051 22 A CA -0.213 51.773 52.037 -0.086 0.000 0.716 22 A CB 1.412 20.343 19.000 -0.114 0.000 1.223 22 A HN 0.659 nan 8.150 nan 0.000 0.425 23 G N 0.902 109.610 108.800 -0.154 0.000 2.630 23 G HA2 0.461 4.421 3.960 0.000 0.000 0.236 23 G HA3 0.461 4.421 3.960 0.000 0.000 0.236 23 G C -0.262 174.522 174.900 -0.193 0.000 1.248 23 G CA 0.102 45.092 45.100 -0.184 0.000 0.844 23 G HN 0.676 nan 8.290 nan 0.000 0.588 24 I N -0.015 120.440 120.570 -0.191 0.000 2.797 24 I HA 0.564 4.734 4.170 0.000 0.000 0.307 24 I C 0.490 176.515 176.117 -0.153 0.000 1.033 24 I CA -1.731 59.465 61.300 -0.173 0.000 1.071 24 I CB 1.940 39.839 38.000 -0.169 0.000 1.255 24 I HN 0.526 nan 8.210 nan 0.000 0.445 25 A N 5.379 128.118 122.820 -0.135 0.000 2.798 25 A HA 0.643 4.963 4.320 0.000 0.000 0.316 25 A C -0.066 177.470 177.584 -0.080 0.000 1.506 25 A CA -0.324 51.649 52.037 -0.107 0.000 1.162 25 A CB -0.703 18.237 19.000 -0.100 0.000 1.138 25 A HN 0.641 nan 8.150 nan 0.000 0.532 26 L N 0.702 121.879 121.223 -0.076 0.000 2.440 26 L HA 0.467 4.807 4.340 0.000 0.000 0.262 26 L C 1.160 178.005 176.870 -0.042 0.000 1.072 26 L CA -0.762 54.039 54.840 -0.064 0.000 0.798 26 L CB 0.649 42.668 42.059 -0.067 0.000 1.307 26 L HN 0.506 nan 8.230 nan 0.000 0.475 27 K N -0.272 120.104 120.400 -0.041 0.000 2.306 27 K HA 0.251 4.571 4.320 0.000 0.000 0.200 27 K C 0.897 177.484 176.600 -0.022 0.000 1.083 27 K CA 0.999 57.270 56.287 -0.027 0.000 0.959 27 K CB 1.170 33.654 32.500 -0.025 0.000 0.994 27 K HN 0.935 nan 8.250 nan 0.000 0.492 28 G N 0.086 108.861 108.800 -0.042 0.000 3.876 28 G HA2 -0.241 3.719 3.960 0.000 0.000 0.203 28 G HA3 -0.241 3.719 3.960 0.000 0.000 0.203 28 G C 1.154 175.981 174.900 -0.121 0.000 1.162 28 G CA 0.608 45.681 45.100 -0.045 0.000 0.903 28 G HN 0.223 nan 8.290 nan 0.000 0.390 29 T N 0.150 114.623 114.554 -0.135 0.000 2.857 29 T HA 0.127 4.477 4.350 0.000 0.000 0.266 29 T C 1.809 176.308 174.700 -0.335 0.000 1.048 29 T CA 1.742 63.671 62.100 -0.285 0.000 1.139 29 T CB -0.219 68.576 68.868 -0.121 0.000 0.874 29 T HN 0.431 nan 8.240 nan 0.000 0.455 30 E N 1.266 121.353 120.200 -0.189 0.000 2.070 30 E HA -0.116 4.234 4.350 0.000 0.000 0.197 30 E C 2.445 178.945 176.600 -0.166 0.000 1.004 30 E CA 1.449 57.747 56.400 -0.170 0.000 0.805 30 E CB -0.581 29.048 29.700 -0.118 0.000 0.744 30 E HN 0.428 nan 8.360 nan 0.000 0.451 31 V N 2.198 122.041 119.914 -0.119 0.000 2.407 31 V HA -0.244 3.877 4.120 0.000 0.000 0.248 31 V C 2.263 178.312 176.094 -0.075 0.000 1.055 31 V CA 1.663 63.956 62.300 -0.012 0.000 1.049 31 V CB -0.508 31.341 31.823 0.043 0.000 0.662 31 V HN 0.188 nan 8.190 nan 0.000 0.455 32 K N 0.456 120.674 120.400 -0.304 0.000 2.057 32 K HA -0.078 4.242 4.320 0.000 0.000 0.206 32 K C 2.386 178.758 176.600 -0.380 0.000 1.050 32 K CA 1.592 57.598 56.287 -0.468 0.000 0.935 32 K CB -0.576 31.244 32.500 -1.134 0.000 0.715 32 K HN 0.479 nan 8.250 nan 0.000 0.439 33 S N 1.879 117.337 115.700 -0.404 0.000 2.383 33 S HA -0.110 4.360 4.470 0.000 0.000 0.229 33 S C 2.140 176.661 174.600 -0.132 0.000 1.030 33 S CA 1.095 59.145 58.200 -0.250 0.000 1.002 33 S CB -0.260 62.791 63.200 -0.248 0.000 0.829 33 S HN 0.133 nan 8.310 nan 0.000 0.467 34 L N 1.145 122.322 121.223 -0.078 0.000 2.044 34 L HA 0.028 4.368 4.340 0.000 0.000 0.205 34 L C 2.527 179.491 176.870 0.156 0.000 1.075 34 L CA 1.036 55.899 54.840 0.038 0.000 0.747 34 L CB -0.365 41.732 42.059 0.065 0.000 0.903 34 L HN 0.092 nan 8.230 nan 0.000 0.435 35 R N 0.098 120.690 120.500 0.154 0.000 2.316 35 R HA -0.138 4.202 4.340 0.000 0.000 0.232 35 R C 1.263 177.572 176.300 0.015 0.000 1.137 35 R CA 0.988 57.100 56.100 0.020 0.000 1.012 35 R CB -0.744 29.459 30.300 -0.160 0.000 0.859 35 R HN 0.447 nan 8.270 nan 0.000 0.474 36 A N -0.346 122.484 122.820 0.016 0.000 3.669 36 A HA 0.540 4.860 4.320 0.000 0.000 0.190 36 A C 0.742 178.351 177.584 0.042 0.000 1.964 36 A CA 0.619 52.668 52.037 0.021 0.000 1.580 36 A CB 0.102 19.107 19.000 0.008 0.000 1.200 36 A HN 0.266 nan 8.150 nan 0.000 0.359 37 G N -1.207 107.610 108.800 0.028 0.000 3.246 37 G HA2 0.355 4.315 3.960 0.000 0.000 0.234 37 G HA3 0.355 4.315 3.960 0.000 0.000 0.234 37 G C -0.576 174.352 174.900 0.046 0.000 3.750 37 G CA 0.361 45.488 45.100 0.044 0.000 0.588 37 G HN 0.678 nan 8.290 nan 0.000 0.345 38 K N 0.461 120.873 120.400 0.020 0.000 2.895 38 K HA 0.443 4.763 4.320 0.000 0.000 0.200 38 K C 0.246 176.861 176.600 0.026 0.000 1.133 38 K CA 0.216 56.532 56.287 0.048 0.000 1.060 38 K CB 0.352 32.889 32.500 0.060 0.000 0.735 38 K HN 1.042 nan 8.250 nan 0.000 0.451 39 V N -0.453 119.439 119.914 -0.036 0.000 2.834 39 V HA 0.890 5.010 4.120 0.000 0.000 0.313 39 V C -1.072 175.005 176.094 -0.028 0.000 1.060 39 V CA -0.514 61.705 62.300 -0.135 0.000 0.989 39 V CB 1.653 33.309 31.823 -0.279 0.000 1.041 39 V HN 0.359 nan 8.190 nan 0.000 0.459 40 D N 1.513 121.906 120.400 -0.012 0.000 2.661 40 D HA 0.409 5.049 4.640 0.000 0.000 0.228 40 D C -0.576 175.739 176.300 0.026 0.000 1.183 40 D CA -0.801 53.260 54.000 0.102 0.000 0.844 40 D CB 1.335 42.256 40.800 0.203 0.000 1.555 40 D HN 0.413 nan 8.370 nan 0.000 0.453 41 F N -0.464 119.535 119.950 0.083 0.000 2.645 41 F HA 0.196 4.723 4.527 0.000 0.000 0.300 41 F C 0.750 176.596 175.800 0.077 0.000 1.115 41 F CA -0.673 57.375 58.000 0.080 0.000 1.355 41 F CB 0.365 39.413 39.000 0.080 0.000 1.026 41 F HN 0.061 nan 8.300 nan 0.000 0.536 42 T N 1.480 116.183 114.554 0.249 0.000 2.759 42 T HA 0.299 4.649 4.350 0.000 0.000 0.273 42 T C 1.222 175.978 174.700 0.094 0.000 0.938 42 T CA 1.014 63.204 62.100 0.150 0.000 1.197 42 T CB 0.069 68.999 68.868 0.103 0.000 0.887 42 T HN 0.715 nan 8.240 nan 0.000 0.540 43 G N 2.867 111.714 108.800 0.078 0.000 2.234 43 G HA2 -0.258 3.702 3.960 0.000 0.000 0.235 43 G HA3 -0.258 3.702 3.960 0.000 0.000 0.235 43 G C 0.473 175.316 174.900 -0.096 0.000 0.997 43 G CA 0.027 45.110 45.100 -0.029 0.000 0.623 43 G HN 0.829 nan 8.290 nan 0.000 0.514 44 S N 1.097 116.832 115.700 0.058 0.000 2.548 44 S HA 0.756 5.227 4.470 0.000 0.000 0.277 44 S C 0.120 174.869 174.600 0.249 0.000 1.315 44 S CA 0.123 58.404 58.200 0.136 0.000 1.050 44 S CB 0.018 63.312 63.200 0.156 0.000 0.918 44 S HN 1.038 nan 8.310 nan 0.000 0.497 45 F N 1.291 121.259 119.950 0.031 0.000 2.869 45 F HA 0.891 5.419 4.527 0.001 0.000 0.325 45 F C -0.637 175.142 175.800 -0.036 0.000 1.184 45 F CA -1.799 56.188 58.000 -0.021 0.000 0.951 45 F CB 1.008 39.971 39.000 -0.062 0.000 1.421 45 F HN 0.606 nan 8.300 nan 0.000 0.501 46 A N 1.351 124.083 122.820 -0.146 0.000 2.340 46 A HA 0.826 5.147 4.320 0.000 0.000 0.331 46 A C -1.089 176.137 177.584 -0.597 0.000 1.140 46 A CA -0.883 50.957 52.037 -0.329 0.000 0.801 46 A CB 1.879 20.731 19.000 -0.246 0.000 1.234 46 A HN 0.911 nan 8.150 nan 0.000 0.469 47 R N 1.205 121.402 120.500 -0.505 0.000 2.698 47 R HA 0.557 4.897 4.340 0.000 0.000 0.275 47 R C -2.053 174.113 176.300 -0.223 0.000 1.001 47 R CA -0.623 55.225 56.100 -0.420 0.000 0.896 47 R CB 1.160 31.161 30.300 -0.498 0.000 1.218 47 R HN 0.571 nan 8.270 nan 0.000 0.462 48 F N 3.175 123.074 119.950 -0.084 0.000 2.377 48 F HA 0.204 4.731 4.527 0.000 0.000 0.360 48 F C 1.343 177.164 175.800 0.036 0.000 1.147 48 F CA -0.297 57.707 58.000 0.007 0.000 1.170 48 F CB 1.334 40.311 39.000 -0.038 0.000 1.339 48 F HN 0.566 nan 8.300 nan 0.000 0.552 49 E N 1.673 122.039 120.200 0.277 0.000 2.107 49 E HA -0.140 4.211 4.350 0.000 0.000 0.191 49 E C 0.836 177.515 176.600 0.131 0.000 0.982 49 E CA 1.220 57.672 56.400 0.086 0.000 0.809 49 E CB 0.198 29.764 29.700 -0.224 0.000 0.756 49 E HN 0.741 nan 8.360 nan 0.000 0.459 50 D N -2.329 118.215 120.400 0.241 0.000 3.051 50 D HA 0.167 4.807 4.640 0.000 0.000 0.216 50 D C 1.296 177.673 176.300 0.128 0.000 1.454 50 D CA 0.681 54.769 54.000 0.147 0.000 1.400 50 D CB 0.163 41.050 40.800 0.144 0.000 0.975 50 D HN 0.071 nan 8.370 nan 0.000 0.212 51 G N -0.634 108.253 108.800 0.145 0.000 2.958 51 G HA2 0.202 4.162 3.960 0.000 0.000 0.225 51 G HA3 0.202 4.162 3.960 0.000 0.000 0.225 51 G C -0.090 174.968 174.900 0.262 0.000 1.036 51 G CA -0.187 44.963 45.100 0.083 0.000 0.880 51 G HN 0.173 nan 8.290 nan 0.000 0.557 52 E N 0.010 120.339 120.200 0.215 0.000 2.283 52 E HA 0.494 4.844 4.350 0.000 0.000 0.271 52 E C -1.357 175.194 176.600 -0.082 0.000 1.031 52 E CA -0.716 55.682 56.400 -0.004 0.000 0.868 52 E CB 2.656 32.177 29.700 -0.300 0.000 1.094 52 E HN 0.054 nan 8.360 nan 0.000 0.401 53 L N 3.011 123.959 121.223 -0.458 0.000 2.272 53 L HA 0.272 4.613 4.340 0.000 0.000 0.289 53 L C -1.650 174.947 176.870 -0.455 0.000 1.032 53 L CA -0.365 54.083 54.840 -0.655 0.000 0.810 53 L CB 0.276 41.744 42.059 -0.985 0.000 1.205 53 L HN 0.381 nan 8.230 nan 0.000 0.422 54 Y N 5.496 125.618 120.300 -0.296 0.000 2.388 54 Y HA 0.408 4.958 4.550 0.000 0.000 0.328 54 Y C -0.181 175.600 175.900 -0.199 0.000 0.963 54 Y CA -1.124 56.856 58.100 -0.200 0.000 1.240 54 Y CB 1.190 39.571 38.460 -0.132 0.000 1.118 54 Y HN 0.453 nan 8.280 nan 0.000 0.484 55 L N 5.481 126.678 121.223 -0.043 0.000 2.540 55 L HA 0.132 4.472 4.340 0.000 0.000 0.276 55 L C 0.093 176.982 176.870 0.032 0.000 1.212 55 L CA 0.564 55.381 54.840 -0.038 0.000 0.893 55 L CB 0.195 42.232 42.059 -0.037 0.000 1.138 55 L HN 0.717 nan 8.230 nan 0.000 0.491 56 E N 3.182 123.441 120.200 0.099 0.000 2.336 56 E HA 0.359 4.709 4.350 0.000 0.000 0.267 56 E C -0.135 176.598 176.600 0.222 0.000 0.906 56 E CA -0.916 55.576 56.400 0.154 0.000 0.781 56 E CB 1.079 30.870 29.700 0.151 0.000 1.261 56 E HN 0.535 nan 8.360 nan 0.000 0.436 57 N N -0.783 117.997 118.700 0.133 0.000 2.925 57 N HA -0.168 4.572 4.740 0.000 0.000 0.244 57 N C -1.232 174.322 175.510 0.074 0.000 1.000 57 N CA 0.322 53.427 53.050 0.092 0.000 0.895 57 N CB -0.899 37.625 38.487 0.062 0.000 1.119 57 N HN 0.532 nan 8.380 nan 0.000 0.569 58 L N 1.890 123.141 121.223 0.046 0.000 2.315 58 L HA 0.355 4.696 4.340 0.000 0.000 0.283 58 L C -0.347 176.521 176.870 -0.004 0.000 1.089 58 L CA -0.483 54.336 54.840 -0.035 0.000 0.833 58 L CB -0.070 41.918 42.059 -0.118 0.000 1.170 58 L HN 0.194 nan 8.230 nan 0.000 0.442 59 Y N 6.360 126.588 120.300 -0.120 0.000 2.327 59 Y HA 0.547 5.097 4.550 0.000 0.000 0.336 59 Y C -0.375 175.452 175.900 -0.121 0.000 1.035 59 Y CA -1.035 57.011 58.100 -0.090 0.000 1.165 59 Y CB 0.666 39.092 38.460 -0.055 0.000 1.181 59 Y HN 0.515 nan 8.280 nan 0.000 0.494 60 I N 7.033 127.148 120.570 -0.758 0.000 2.668 60 I HA 0.325 4.495 4.170 0.000 0.000 0.276 60 I C 0.122 175.758 176.117 -0.801 0.000 1.139 60 I CA -1.015 59.875 61.300 -0.683 0.000 1.133 60 I CB 0.731 38.515 38.000 -0.360 0.000 1.327 60 I HN 0.878 nan 8.210 nan 0.000 0.520 61 A N 6.516 128.686 122.820 -1.083 0.000 2.470 61 A HA -0.013 4.308 4.320 0.000 0.000 0.290 61 A C -2.157 175.303 177.584 -0.207 0.000 1.120 61 A CA -0.331 51.406 52.037 -0.499 0.000 1.013 61 A CB -1.167 17.732 19.000 -0.169 0.000 0.914 61 A HN 0.389 nan 8.150 nan 0.000 0.525 62 P HA 0.015 nan 4.420 nan 0.000 0.248 62 P C 0.095 177.451 177.300 0.094 0.000 1.254 62 P CA 0.735 63.818 63.100 -0.028 0.000 1.252 62 P CB -0.727 30.987 31.700 0.024 0.000 1.465 63 Y N 0.431 120.662 120.300 -0.115 0.000 3.589 63 Y HA -0.279 4.271 4.550 0.000 0.000 0.218 63 Y C 0.695 176.609 175.900 0.022 0.000 1.234 63 Y CA -0.322 57.658 58.100 -0.199 0.000 1.576 63 Y CB -1.198 36.938 38.460 -0.541 0.000 1.487 63 Y HN 0.340 nan 8.280 nan 0.000 0.616 64 E N 1.314 121.632 120.200 0.197 0.000 2.676 64 E HA 0.008 4.358 4.350 0.000 0.000 0.318 64 E C 0.414 177.109 176.600 0.159 0.000 1.514 64 E CA 0.283 56.784 56.400 0.168 0.000 1.667 64 E CB 0.061 29.828 29.700 0.111 0.000 1.336 64 E HN 0.410 nan 8.360 nan 0.000 0.492 65 K N -0.746 119.781 120.400 0.210 0.000 2.589 65 K HA 0.291 4.612 4.320 0.000 0.000 0.198 65 K C 0.504 177.201 176.600 0.162 0.000 1.114 65 K CA -0.035 56.353 56.287 0.168 0.000 1.070 65 K CB 1.813 34.421 32.500 0.180 0.000 0.860 65 K HN 0.264 nan 8.250 nan 0.000 0.536 66 G N 1.014 109.916 108.800 0.170 0.000 2.718 66 G HA2 0.131 4.091 3.960 0.000 0.000 0.123 66 G HA3 0.131 4.091 3.960 0.000 0.000 0.123 66 G C -1.165 173.773 174.900 0.065 0.000 1.042 66 G CA 0.218 45.359 45.100 0.067 0.000 1.397 66 G HN 0.266 nan 8.290 nan 0.000 0.611 67 S N -1.416 114.317 115.700 0.054 0.000 2.678 67 S HA 0.673 5.143 4.470 0.000 0.000 0.290 67 S C -1.566 173.021 174.600 -0.021 0.000 1.047 67 S CA -0.752 57.486 58.200 0.063 0.000 0.851 67 S CB 1.265 64.446 63.200 -0.032 0.000 1.058 67 S HN 1.201 nan 8.310 nan 0.000 0.451 68 Y N -0.331 119.969 120.300 -0.000 0.000 2.764 68 Y HA 0.727 5.278 4.550 0.000 0.000 0.331 68 Y C -0.167 175.747 175.900 0.023 0.000 1.280 68 Y CA -0.485 57.604 58.100 -0.018 0.000 1.065 68 Y CB 1.596 40.039 38.460 -0.028 0.000 1.319 68 Y HN 1.166 nan 8.280 nan 0.000 0.453 69 A N 1.880 124.837 122.820 0.229 0.000 3.249 69 A HA 0.409 4.729 4.320 0.000 0.000 0.297 69 A C -0.618 177.051 177.584 0.142 0.000 1.302 69 A CA -0.473 51.648 52.037 0.139 0.000 1.074 69 A CB -1.171 17.884 19.000 0.091 0.000 1.132 69 A HN 0.599 nan 8.150 nan 0.000 0.575 70 N N -0.213 118.578 118.700 0.152 0.000 2.547 70 N HA 0.464 5.204 4.740 0.000 0.000 0.301 70 N C 0.423 175.977 175.510 0.074 0.000 1.328 70 N CA 0.010 53.129 53.050 0.114 0.000 0.932 70 N CB 0.221 38.779 38.487 0.119 0.000 1.104 70 N HN 0.493 nan 8.380 nan 0.000 0.548 71 V N -1.843 118.102 119.914 0.051 0.000 3.177 71 V HA 0.379 4.499 4.120 0.000 0.000 0.319 71 V C -0.226 175.891 176.094 0.039 0.000 1.125 71 V CA -0.900 61.422 62.300 0.036 0.000 1.029 71 V CB 1.243 33.076 31.823 0.016 0.000 1.119 71 V HN 0.542 nan 8.190 nan 0.000 0.452 72 D N 2.483 122.905 120.400 0.036 0.000 2.433 72 D HA 0.153 4.793 4.640 0.000 0.000 0.274 72 D C -1.500 174.834 176.300 0.056 0.000 1.344 72 D CA -0.636 53.392 54.000 0.047 0.000 0.989 72 D CB 0.955 41.775 40.800 0.035 0.000 1.116 72 D HN 0.442 nan 8.370 nan 0.000 0.533 73 P HA -0.189 nan 4.420 nan 0.000 0.217 73 P C -0.142 177.250 177.300 0.154 0.000 1.158 73 P CA 1.354 64.547 63.100 0.156 0.000 0.887 73 P CB 0.192 32.159 31.700 0.445 0.000 0.792 74 R N -0.041 120.556 120.500 0.161 0.000 2.666 74 R HA 0.270 4.611 4.340 0.000 0.000 0.275 74 R C 0.329 176.663 176.300 0.055 0.000 1.266 74 R CA -0.380 55.788 56.100 0.114 0.000 1.401 74 R CB 0.758 31.123 30.300 0.107 0.000 1.145 74 R HN 0.141 nan 8.270 nan 0.000 0.581 75 R N 2.219 122.737 120.500 0.030 0.000 2.514 75 R HA 0.237 4.577 4.340 0.000 0.000 0.301 75 R C -0.720 175.588 176.300 0.014 0.000 0.962 75 R CA -0.751 55.359 56.100 0.016 0.000 0.882 75 R CB 1.217 31.521 30.300 0.007 0.000 1.143 75 R HN 0.260 nan 8.270 nan 0.000 0.452 76 K N 4.900 125.306 120.400 0.011 0.000 2.361 76 K HA 0.086 4.406 4.320 0.000 0.000 0.283 76 K C -0.343 176.296 176.600 0.066 0.000 1.078 76 K CA 0.326 56.625 56.287 0.021 0.000 1.041 76 K CB 0.248 32.715 32.500 -0.055 0.000 0.932 76 K HN 0.372 nan 8.250 nan 0.000 0.462 77 R N 2.711 123.243 120.500 0.054 0.000 2.346 77 R HA 0.176 4.516 4.340 0.000 0.000 0.311 77 R C 0.068 176.387 176.300 0.031 0.000 0.983 77 R CA -0.796 55.322 56.100 0.029 0.000 0.880 77 R CB 1.426 31.706 30.300 -0.033 0.000 1.100 77 R HN 0.479 nan 8.270 nan 0.000 0.453 78 K N 2.569 122.963 120.400 -0.011 0.000 2.156 78 K HA 0.263 4.583 4.320 0.000 0.000 0.242 78 K C -0.664 175.806 176.600 -0.216 0.000 1.033 78 K CA -0.085 56.080 56.287 -0.203 0.000 0.878 78 K CB 0.561 32.885 32.500 -0.293 0.000 1.057 78 K HN 0.411 nan 8.250 nan 0.000 0.505 79 L N 2.285 123.328 121.223 -0.299 0.000 2.409 79 L HA 0.392 4.733 4.340 0.000 0.000 0.262 79 L C -1.325 175.382 176.870 -0.270 0.000 0.992 79 L CA -1.234 53.452 54.840 -0.257 0.000 0.817 79 L CB 1.763 43.666 42.059 -0.260 0.000 1.350 79 L HN 0.475 nan 8.230 nan 0.000 0.411 80 L N 3.163 124.244 121.223 -0.237 0.000 2.331 80 L HA 0.739 5.079 4.340 0.000 0.000 0.275 80 L C -0.585 176.142 176.870 -0.239 0.000 1.022 80 L CA -0.242 54.452 54.840 -0.244 0.000 0.812 80 L CB 1.708 43.621 42.059 -0.243 0.000 1.257 80 L HN 0.412 nan 8.230 nan 0.000 0.435 81 L N 1.366 122.428 121.223 -0.268 0.000 2.983 81 L HA 0.250 4.590 4.340 0.000 0.000 0.249 81 L C -0.937 175.765 176.870 -0.281 0.000 0.963 81 L CA -0.725 53.968 54.840 -0.244 0.000 1.011 81 L CB 1.502 43.450 42.059 -0.185 0.000 1.607 81 L HN 0.604 nan 8.230 nan 0.000 0.447 82 H N 2.503 121.436 119.070 -0.229 0.000 2.929 82 H HA -0.026 4.530 4.556 0.000 0.000 0.358 82 H C 0.297 175.381 175.328 -0.406 0.000 1.111 82 H CA 0.651 56.456 56.048 -0.404 0.000 1.409 82 H CB 1.078 30.359 29.762 -0.801 0.000 1.373 82 H HN 0.501 nan 8.280 nan 0.000 0.610 83 K N 1.982 122.288 120.400 -0.157 0.000 2.059 83 K HA -0.245 4.075 4.320 0.000 0.000 0.212 83 K C 1.620 178.224 176.600 0.007 0.000 1.050 83 K CA 2.211 58.484 56.287 -0.024 0.000 0.927 83 K CB -0.610 31.948 32.500 0.098 0.000 0.714 83 K HN 0.694 nan 8.250 nan 0.000 0.447 84 H N 0.271 119.391 119.070 0.082 0.000 2.333 84 H HA 0.086 4.642 4.556 0.000 0.000 0.302 84 H C 1.491 176.877 175.328 0.096 0.000 1.075 84 H CA 1.155 57.242 56.048 0.065 0.000 1.348 84 H CB -0.572 29.216 29.762 0.045 0.000 1.393 84 H HN 0.220 nan 8.280 nan 0.000 0.509 85 E N 0.469 120.660 120.200 -0.016 0.000 2.472 85 E HA -0.043 4.308 4.350 0.000 0.000 0.200 85 E C 1.812 178.390 176.600 -0.036 0.000 1.046 85 E CA 0.174 56.652 56.400 0.130 0.000 0.871 85 E CB 0.106 29.922 29.700 0.192 0.000 0.806 85 E HN 0.314 nan 8.360 nan 0.000 0.533 86 L N -0.253 120.936 121.223 -0.057 0.000 2.467 86 L HA 0.143 4.483 4.340 0.000 0.000 0.213 86 L C 2.185 179.063 176.870 0.012 0.000 1.053 86 L CA 0.737 55.548 54.840 -0.047 0.000 0.847 86 L CB -0.064 41.981 42.059 -0.023 0.000 1.075 86 L HN -0.165 nan 8.230 nan 0.000 0.479 87 R N -0.950 119.549 120.500 -0.001 0.000 2.237 87 R HA -0.119 4.221 4.340 0.000 0.000 0.219 87 R C 1.899 178.183 176.300 -0.027 0.000 1.080 87 R CA 0.710 56.790 56.100 -0.033 0.000 0.995 87 R CB 0.094 30.390 30.300 -0.006 0.000 0.875 87 R HN 0.158 nan 8.270 nan 0.000 0.462 88 R N 0.860 121.368 120.500 0.013 0.000 2.082 88 R HA -0.041 4.299 4.340 0.000 0.000 0.218 88 R C 2.291 178.601 176.300 0.016 0.000 1.171 88 R CA 1.774 57.898 56.100 0.039 0.000 0.914 88 R CB -1.217 29.159 30.300 0.126 0.000 0.806 88 R HN 0.276 nan 8.270 nan 0.000 0.453 89 L N 0.576 121.789 121.223 -0.016 0.000 2.198 89 L HA -0.273 4.067 4.340 0.000 0.000 0.218 89 L C 1.886 178.791 176.870 0.059 0.000 1.084 89 L CA 1.831 56.663 54.840 -0.014 0.000 0.779 89 L CB -1.351 40.589 42.059 -0.199 0.000 0.890 89 L HN 0.154 nan 8.230 nan 0.000 0.439 90 L N 0.070 121.327 121.223 0.058 0.000 2.056 90 L HA 0.154 4.494 4.340 0.000 0.000 0.207 90 L C 2.596 179.407 176.870 -0.097 0.000 1.078 90 L CA 1.788 56.590 54.840 -0.065 0.000 0.749 90 L CB -1.963 39.699 42.059 -0.662 0.000 0.901 90 L HN 0.129 nan 8.230 nan 0.000 0.433 91 G N -0.378 108.372 108.800 -0.083 0.000 2.471 91 G HA2 -0.136 3.824 3.960 0.000 0.000 0.219 91 G HA3 -0.136 3.824 3.960 0.000 0.000 0.219 91 G C 1.496 176.387 174.900 -0.016 0.000 1.125 91 G CA 0.317 45.383 45.100 -0.056 0.000 0.775 91 G HN 0.444 nan 8.290 nan 0.000 0.548 92 K N -0.173 120.232 120.400 0.008 0.000 2.437 92 K HA 0.337 4.657 4.320 0.000 0.000 0.198 92 K C 0.875 177.491 176.600 0.028 0.000 1.024 92 K CA -0.271 56.031 56.287 0.026 0.000 1.148 92 K CB 0.763 33.293 32.500 0.049 0.000 0.860 92 K HN 0.238 nan 8.250 nan 0.000 0.515 93 V N -0.316 119.611 119.914 0.022 0.000 4.233 93 V HA -0.044 4.076 4.120 0.000 0.000 0.183 93 V C 1.495 177.602 176.094 0.022 0.000 1.097 93 V CA -0.151 62.167 62.300 0.030 0.000 1.385 93 V CB -0.020 31.836 31.823 0.054 0.000 1.805 93 V HN 0.072 nan 8.190 nan 0.000 0.496 94 E N 1.252 121.464 120.200 0.021 0.000 2.474 94 E HA -0.304 4.047 4.350 0.000 0.000 0.207 94 E C 1.916 178.522 176.600 0.009 0.000 1.087 94 E CA 1.325 57.734 56.400 0.014 0.000 0.894 94 E CB -0.251 29.449 29.700 0.001 0.000 0.827 94 E HN 0.793 nan 8.360 nan 0.000 0.575 95 Q N -0.147 119.657 119.800 0.007 0.000 2.508 95 Q HA -0.067 4.273 4.340 0.000 0.000 0.214 95 Q C 0.653 176.664 176.000 0.018 0.000 0.979 95 Q CA 0.739 56.547 55.803 0.009 0.000 0.911 95 Q CB -0.046 28.697 28.738 0.009 0.000 0.969 95 Q HN 0.071 nan 8.270 nan 0.000 0.504 96 K N -1.831 118.584 120.400 0.026 0.000 3.467 96 K HA -0.172 4.149 4.320 0.000 0.000 0.309 96 K C 0.934 177.558 176.600 0.040 0.000 1.350 96 K CA 0.327 56.636 56.287 0.037 0.000 0.934 96 K CB -1.659 30.863 32.500 0.037 0.000 1.312 96 K HN 0.553 nan 8.250 nan 0.000 0.461 97 G N -0.024 108.796 108.800 0.034 0.000 2.459 97 G HA2 0.088 4.049 3.960 0.000 0.000 0.213 97 G HA3 0.088 4.049 3.960 0.000 0.000 0.213 97 G C 0.472 175.396 174.900 0.041 0.000 1.155 97 G CA 0.228 45.350 45.100 0.037 0.000 0.811 97 G HN 0.000 nan 8.290 nan 0.000 0.534 98 L N 0.028 121.273 121.223 0.036 0.000 2.286 98 L HA 0.673 5.014 4.340 0.000 0.000 0.265 98 L C -0.423 176.460 176.870 0.021 0.000 1.012 98 L CA -0.172 54.687 54.840 0.031 0.000 0.818 98 L CB 1.567 43.645 42.059 0.032 0.000 1.337 98 L HN -0.133 nan 8.230 nan 0.000 0.438 99 T N 1.820 116.369 114.554 -0.008 0.000 2.933 99 T HA 0.424 4.774 4.350 0.000 0.000 0.305 99 T C -0.697 173.958 174.700 -0.075 0.000 1.092 99 T CA -0.492 61.588 62.100 -0.033 0.000 1.008 99 T CB 2.004 70.837 68.868 -0.059 0.000 1.102 99 T HN 0.157 nan 8.240 nan 0.000 0.469 100 L N 4.291 125.466 121.223 -0.080 0.000 2.295 100 L HA 0.484 4.824 4.340 0.000 0.000 0.288 100 L C 0.035 176.870 176.870 -0.058 0.000 1.079 100 L CA -0.228 54.554 54.840 -0.096 0.000 0.830 100 L CB 0.338 42.297 42.059 -0.166 0.000 1.200 100 L HN 0.595 nan 8.230 nan 0.000 0.438 101 V N 3.508 123.377 119.914 -0.076 0.000 2.555 101 V HA 0.612 4.732 4.120 0.000 0.000 0.302 101 V C -2.536 173.576 176.094 0.030 0.000 1.038 101 V CA -2.654 59.617 62.300 -0.049 0.000 0.887 101 V CB 1.724 33.378 31.823 -0.282 0.000 0.991 101 V HN 0.488 nan 8.190 nan 0.000 0.434 102 P HA 0.288 nan 4.420 nan 0.000 0.264 102 P C 0.490 177.803 177.300 0.022 0.000 1.229 102 P CA 0.255 63.460 63.100 0.174 0.000 0.780 102 P CB 0.690 32.676 31.700 0.478 0.000 0.808 103 L N 2.774 123.998 121.223 0.002 0.000 2.121 103 L HA 0.153 4.493 4.340 0.000 0.000 0.200 103 L C 1.265 178.066 176.870 -0.116 0.000 1.077 103 L CA 1.135 55.941 54.840 -0.058 0.000 0.766 103 L CB -0.206 41.859 42.059 0.010 0.000 0.931 103 L HN 0.291 nan 8.230 nan 0.000 0.452 104 K N -0.128 120.280 120.400 0.013 0.000 2.536 104 K HA 0.604 4.924 4.320 0.000 0.000 0.269 104 K C -1.731 174.961 176.600 0.153 0.000 0.965 104 K CA -0.610 55.734 56.287 0.095 0.000 0.860 104 K CB 2.525 35.141 32.500 0.195 0.000 1.423 104 K HN -0.059 nan 8.250 nan 0.000 0.438 105 I N 2.622 123.317 120.570 0.208 0.000 2.769 105 I HA 0.553 4.723 4.170 0.000 0.000 0.298 105 I C -1.370 174.762 176.117 0.025 0.000 1.128 105 I CA -0.931 60.345 61.300 -0.040 0.000 1.031 105 I CB 1.988 40.024 38.000 0.060 0.000 1.235 105 I HN 0.856 nan 8.210 nan 0.000 0.423 106 Y N 2.235 122.455 120.300 -0.133 0.000 2.970 106 Y HA 0.495 5.045 4.550 0.000 0.000 0.396 106 Y C -2.239 173.476 175.900 -0.309 0.000 1.171 106 Y CA -1.835 56.195 58.100 -0.116 0.000 1.197 106 Y CB 0.129 38.617 38.460 0.045 0.000 1.550 106 Y HN 0.263 nan 8.280 nan 0.000 0.470 107 F N 2.636 122.744 119.950 0.263 0.000 2.422 107 F HA 0.498 5.025 4.527 0.000 0.000 0.333 107 F C 0.585 176.552 175.800 0.279 0.000 1.095 107 F CA -0.652 57.457 58.000 0.182 0.000 1.038 107 F CB 1.192 40.243 39.000 0.085 0.000 1.156 107 F HN 0.703 nan 8.300 nan 0.000 0.483 108 N N 1.010 119.930 118.700 0.366 0.000 2.418 108 N HA 0.105 4.845 4.740 0.000 0.000 0.283 108 N C 0.688 176.302 175.510 0.174 0.000 1.267 108 N CA -0.424 52.795 53.050 0.281 0.000 0.975 108 N CB 0.234 38.875 38.487 0.257 0.000 1.167 108 N HN 0.596 nan 8.380 nan 0.000 0.581 109 E N 0.302 120.574 120.200 0.120 0.000 2.065 109 E HA -0.232 4.118 4.350 0.000 0.000 0.201 109 E C 1.226 177.848 176.600 0.038 0.000 1.016 109 E CA 1.531 57.972 56.400 0.067 0.000 0.818 109 E CB -0.267 29.467 29.700 0.057 0.000 0.749 109 E HN 0.538 nan 8.360 nan 0.000 0.453 110 R N -0.148 120.379 120.500 0.043 0.000 2.343 110 R HA 0.016 4.356 4.340 0.000 0.000 0.202 110 R C 1.074 177.241 176.300 -0.223 0.000 1.023 110 R CA 0.463 56.538 56.100 -0.042 0.000 1.084 110 R CB -0.240 30.093 30.300 0.055 0.000 0.956 110 R HN 0.338 nan 8.270 nan 0.000 0.478 111 G N 0.156 108.901 108.800 -0.092 0.000 2.160 111 G HA2 -0.319 3.641 3.960 0.000 0.000 0.251 111 G HA3 -0.319 3.641 3.960 0.000 0.000 0.251 111 G C -0.350 174.531 174.900 -0.031 0.000 1.008 111 G CA -0.020 45.026 45.100 -0.089 0.000 0.724 111 G HN 0.419 nan 8.290 nan 0.000 0.514 112 Y N 0.273 120.689 120.300 0.193 0.000 2.331 112 Y HA 0.593 5.144 4.550 0.000 0.000 0.338 112 Y C 0.835 176.744 175.900 0.016 0.000 0.992 112 Y CA -0.568 57.612 58.100 0.133 0.000 1.121 112 Y CB 1.730 40.213 38.460 0.038 0.000 1.184 112 Y HN 0.428 nan 8.280 nan 0.000 0.469 113 A N 5.240 128.056 122.820 -0.006 0.000 2.524 113 A HA 0.296 4.616 4.320 0.000 0.000 0.250 113 A C -0.248 177.115 177.584 -0.368 0.000 1.078 113 A CA -0.235 51.425 52.037 -0.629 0.000 0.761 113 A CB -0.038 18.496 19.000 -0.777 0.000 1.012 113 A HN 0.604 nan 8.150 nan 0.000 0.500 114 K N 1.882 121.978 120.400 -0.506 0.000 2.422 114 K HA 0.550 4.870 4.320 0.000 0.000 0.251 114 K C -1.119 175.102 176.600 -0.631 0.000 0.933 114 K CA -0.667 55.354 56.287 -0.443 0.000 0.798 114 K CB 2.212 34.544 32.500 -0.280 0.000 1.238 114 K HN 0.468 nan 8.250 nan 0.000 0.428 115 V N 2.768 122.465 119.914 -0.362 0.000 2.732 115 V HA 0.501 4.621 4.120 0.000 0.000 0.310 115 V C -1.251 174.764 176.094 -0.131 0.000 1.053 115 V CA -0.974 61.175 62.300 -0.252 0.000 0.957 115 V CB 1.666 33.407 31.823 -0.136 0.000 1.018 115 V HN 0.599 nan 8.190 nan 0.000 0.452 116 L N 6.576 127.781 121.223 -0.029 0.000 2.319 116 L HA 0.650 4.991 4.340 0.000 0.000 0.281 116 L C -0.929 175.975 176.870 0.056 0.000 1.005 116 L CA 0.178 55.054 54.840 0.060 0.000 0.828 116 L CB 1.105 43.256 42.059 0.153 0.000 1.227 116 L HN 0.688 nan 8.230 nan 0.000 0.415 117 L N 3.830 125.089 121.223 0.060 0.000 2.298 117 L HA 1.030 5.370 4.340 0.000 0.000 0.268 117 L C 0.238 177.155 176.870 0.078 0.000 1.010 117 L CA -0.462 54.406 54.840 0.045 0.000 0.812 117 L CB 2.144 44.201 42.059 -0.003 0.000 1.331 117 L HN 0.776 nan 8.230 nan 0.000 0.450 118 G N 0.320 109.151 108.800 0.052 0.000 2.702 118 G HA2 0.427 4.387 3.960 0.000 0.000 0.296 118 G HA3 0.427 4.387 3.960 0.000 0.000 0.296 118 G C -1.522 173.400 174.900 0.037 0.000 1.463 118 G CA -0.827 44.316 45.100 0.072 0.000 0.890 118 G HN 0.390 nan 8.290 nan 0.000 0.534 119 L N 0.546 121.803 121.223 0.058 0.000 2.506 119 L HA 0.450 4.790 4.340 0.000 0.000 0.281 119 L C 0.978 177.863 176.870 0.025 0.000 1.228 119 L CA 0.282 55.144 54.840 0.037 0.000 0.850 119 L CB 0.740 42.835 42.059 0.060 0.000 1.110 119 L HN 0.800 nan 8.230 nan 0.000 0.496 120 A N 3.552 126.375 122.820 0.005 0.000 2.532 120 A HA 1.016 5.336 4.320 0.000 0.000 0.290 120 A C -1.048 176.585 177.584 0.082 0.000 1.143 120 A CA -0.693 51.365 52.037 0.034 0.000 0.728 120 A CB 2.003 20.915 19.000 -0.147 0.000 1.317 120 A HN 0.822 nan 8.150 nan 0.000 0.414 121 R N -0.820 119.780 120.500 0.167 0.000 3.570 121 R HA 0.489 4.829 4.340 0.000 0.000 0.270 121 R C -0.070 176.321 176.300 0.150 0.000 0.980 121 R CA -0.270 55.917 56.100 0.145 0.000 0.944 121 R CB 0.325 30.678 30.300 0.088 0.000 1.278 121 R HN 1.722 nan 8.270 nan 0.000 0.549 122 G N 1.030 109.899 108.800 0.114 0.000 3.680 122 G HA2 0.124 4.084 3.960 0.000 0.000 0.211 122 G HA3 0.124 4.084 3.960 0.000 0.000 0.211 122 G C -0.596 174.328 174.900 0.041 0.000 1.509 122 G CA -0.270 44.872 45.100 0.070 0.000 0.868 122 G HN 0.319 nan 8.290 nan 0.000 0.759 123 K N 0.000 120.425 120.400 0.041 0.000 2.780 123 K HA 0.000 4.320 4.320 0.000 0.000 0.191 123 K CA 0.000 56.304 56.287 0.028 0.000 0.838 123 K CB 0.000 32.514 32.500 0.024 0.000 1.064 123 K HN 0.000 nan 8.250 nan 0.000 0.543