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 2qr3_1_A DATA FIRST_RESID 0 DATA SEQUENCE SLGTIIIVDD NKGVLTAVQL LLKNHFSKVI TLSSPVSLST VLREENPEVV DATA SEQUENCE LLDMNFTSXX XXXNEGLFWL HEIKRQYRDL PVVLFTAYAD IDLAVRGIKE DATA SEQUENCE GASDFVVKPW DNQKLLETLL NAASQA 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.568 174.600 -0.053 0.000 1.055 0 S CA 0.000 58.173 58.200 -0.045 0.000 1.107 0 S CB 0.000 63.180 63.200 -0.033 0.000 0.593 1 L N 1.718 122.895 121.223 -0.077 0.000 2.305 1 L HA 0.682 5.021 4.340 -0.001 0.000 0.284 1 L C 1.027 177.898 176.870 0.001 0.000 1.013 1 L CA -0.330 54.456 54.840 -0.090 0.000 0.819 1 L CB 1.400 43.281 42.059 -0.297 0.000 1.227 1 L HN 1.111 nan 8.230 nan 0.000 0.417 2 G N 2.447 111.293 108.800 0.076 0.000 3.411 2 G HA2 0.205 4.164 3.960 -0.001 0.000 0.186 2 G HA3 0.205 4.164 3.960 -0.001 0.000 0.186 2 G C -0.181 174.829 174.900 0.183 0.000 1.766 2 G CA -0.021 45.135 45.100 0.093 0.000 0.971 2 G HN 0.433 nan 8.290 nan 0.000 0.590 3 T N 0.397 115.013 114.554 0.104 0.000 2.875 3 T HA 0.526 4.875 4.350 -0.001 0.000 0.284 3 T C -0.558 174.114 174.700 -0.047 0.000 0.995 3 T CA 0.016 62.139 62.100 0.037 0.000 1.060 3 T CB 1.612 70.467 68.868 -0.022 0.000 0.967 3 T HN 0.338 nan 8.240 nan 0.000 0.476 4 I N 2.864 123.295 120.570 -0.231 0.000 2.569 4 I HA 0.588 4.757 4.170 -0.001 0.000 0.296 4 I C -1.299 174.625 176.117 -0.323 0.000 1.028 4 I CA -1.308 59.728 61.300 -0.439 0.000 1.082 4 I CB 1.152 38.543 38.000 -1.015 0.000 1.264 4 I HN 0.588 nan 8.210 nan 0.000 0.429 5 I N 7.695 128.092 120.570 -0.288 0.000 2.378 5 I HA 0.370 4.540 4.170 -0.001 0.000 0.291 5 I C -0.921 175.030 176.117 -0.276 0.000 0.992 5 I CA -0.586 60.565 61.300 -0.248 0.000 1.154 5 I CB 1.740 39.609 38.000 -0.219 0.000 1.315 5 I HN 0.382 nan 8.210 nan 0.000 0.448 6 I N 7.011 127.426 120.570 -0.258 0.000 2.378 6 I HA 0.348 4.517 4.170 -0.001 0.000 0.291 6 I C -0.468 175.498 176.117 -0.252 0.000 0.992 6 I CA -0.533 60.614 61.300 -0.255 0.000 1.154 6 I CB 1.727 39.586 38.000 -0.235 0.000 1.315 6 I HN 0.128 nan 8.210 nan 0.000 0.448 7 V N 5.338 125.071 119.914 -0.302 0.000 2.376 7 V HA 0.569 4.689 4.120 -0.001 0.000 0.287 7 V C -0.678 175.196 176.094 -0.367 0.000 1.015 7 V CA -0.401 61.612 62.300 -0.478 0.000 0.834 7 V CB 1.423 32.787 31.823 -0.765 0.000 1.001 7 V HN 0.726 nan 8.190 nan 0.000 0.428 8 D N 2.462 122.727 120.400 -0.225 0.000 2.803 8 D HA 0.226 4.866 4.640 -0.001 0.000 0.218 8 D C -0.272 176.074 176.300 0.077 0.000 1.245 8 D CA -0.384 53.600 54.000 -0.026 0.000 0.821 8 D CB 2.996 43.804 40.800 0.013 0.000 1.626 8 D HN 0.388 nan 8.370 nan 0.000 0.487 9 D N 0.407 120.901 120.400 0.157 0.000 2.269 9 D HA -0.073 4.567 4.640 -0.001 0.000 0.208 9 D C 0.449 176.793 176.300 0.073 0.000 0.963 9 D CA 0.718 54.800 54.000 0.137 0.000 0.864 9 D CB 0.188 41.060 40.800 0.120 0.000 0.936 9 D HN 0.220 nan 8.370 nan 0.000 0.505 10 N N 0.943 119.677 118.700 0.057 0.000 2.462 10 N HA 0.038 4.778 4.740 -0.001 0.000 0.242 10 N C 0.613 176.150 175.510 0.045 0.000 1.010 10 N CA -0.190 52.887 53.050 0.045 0.000 0.939 10 N CB 1.097 39.609 38.487 0.041 0.000 1.127 10 N HN -0.327 nan 8.380 nan 0.000 0.509 11 K N 2.033 122.456 120.400 0.040 0.000 2.209 11 K HA 0.035 4.354 4.320 -0.001 0.000 0.204 11 K C 1.739 178.366 176.600 0.045 0.000 1.048 11 K CA 1.183 57.491 56.287 0.035 0.000 0.940 11 K CB -0.219 32.298 32.500 0.028 0.000 0.729 11 K HN 0.671 nan 8.250 nan 0.000 0.451 12 G N -0.093 108.741 108.800 0.057 0.000 2.422 12 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.218 12 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.218 12 G C 1.524 176.495 174.900 0.119 0.000 1.140 12 G CA 0.577 45.724 45.100 0.078 0.000 0.775 12 G HN 0.131 nan 8.290 nan 0.000 0.545 13 V N 0.991 120.977 119.914 0.120 0.000 2.358 13 V HA -0.104 4.015 4.120 -0.001 0.000 0.246 13 V C 2.908 179.056 176.094 0.090 0.000 1.047 13 V CA 1.314 63.706 62.300 0.155 0.000 1.035 13 V CB -0.393 31.487 31.823 0.095 0.000 0.658 13 V HN 0.343 nan 8.190 nan 0.000 0.452 14 L N -0.383 120.868 121.223 0.048 0.000 2.012 14 L HA -0.202 4.137 4.340 -0.001 0.000 0.210 14 L C 2.650 179.532 176.870 0.021 0.000 1.073 14 L CA 2.087 56.932 54.840 0.009 0.000 0.748 14 L CB -1.231 40.825 42.059 -0.006 0.000 0.891 14 L HN 0.344 nan 8.230 nan 0.000 0.431 15 T N 0.058 114.639 114.554 0.045 0.000 2.665 15 T HA -0.237 4.112 4.350 -0.001 0.000 0.268 15 T C 1.995 176.742 174.700 0.078 0.000 1.035 15 T CA 1.594 63.726 62.100 0.053 0.000 1.151 15 T CB -0.295 68.607 68.868 0.057 0.000 0.862 15 T HN 0.477 nan 8.240 nan 0.000 0.438 16 A N 0.693 123.591 122.820 0.130 0.000 1.898 16 A HA -0.017 4.302 4.320 -0.001 0.000 0.216 16 A C 2.590 180.265 177.584 0.151 0.000 1.181 16 A CA 1.324 53.482 52.037 0.201 0.000 0.620 16 A CB -0.886 18.347 19.000 0.388 0.000 0.819 16 A HN 0.364 nan 8.150 nan 0.000 0.442 17 V N -0.009 119.938 119.914 0.055 0.000 2.453 17 V HA -0.252 3.867 4.120 -0.001 0.000 0.247 17 V C 2.704 178.772 176.094 -0.043 0.000 1.048 17 V CA 2.214 64.474 62.300 -0.066 0.000 1.049 17 V CB -0.733 30.965 31.823 -0.207 0.000 0.672 17 V HN 0.776 nan 8.190 nan 0.000 0.457 18 Q N 0.358 120.144 119.800 -0.023 0.000 2.061 18 Q HA -0.252 4.087 4.340 -0.001 0.000 0.204 18 Q C 2.064 178.080 176.000 0.027 0.000 0.984 18 Q CA 2.302 58.097 55.803 -0.014 0.000 0.846 18 Q CB -0.576 28.157 28.738 -0.010 0.000 0.902 18 Q HN 0.496 nan 8.270 nan 0.000 0.421 19 L N -0.128 121.125 121.223 0.050 0.000 2.042 19 L HA -0.109 4.231 4.340 -0.001 0.000 0.210 19 L C 1.983 178.907 176.870 0.089 0.000 1.076 19 L CA 1.741 56.623 54.840 0.070 0.000 0.749 19 L CB -0.520 41.587 42.059 0.080 0.000 0.893 19 L HN 0.431 nan 8.230 nan 0.000 0.432 20 L N -1.547 119.732 121.223 0.094 0.000 2.156 20 L HA -0.146 4.194 4.340 -0.001 0.000 0.208 20 L C 2.129 179.065 176.870 0.110 0.000 1.095 20 L CA 0.905 55.809 54.840 0.106 0.000 0.770 20 L CB -0.292 41.833 42.059 0.110 0.000 0.914 20 L HN 0.276 nan 8.230 nan 0.000 0.439 21 L N -1.622 119.657 121.223 0.094 0.000 2.556 21 L HA 0.042 4.382 4.340 -0.001 0.000 0.226 21 L C 2.217 179.237 176.870 0.249 0.000 1.089 21 L CA 0.028 54.972 54.840 0.174 0.000 0.864 21 L CB -0.192 41.905 42.059 0.063 0.000 1.067 21 L HN 0.080 nan 8.230 nan 0.000 0.477 22 K N 1.035 121.524 120.400 0.148 0.000 2.144 22 K HA -0.241 4.079 4.320 -0.001 0.000 0.209 22 K C 1.018 177.687 176.600 0.116 0.000 1.047 22 K CA 1.951 58.304 56.287 0.111 0.000 0.927 22 K CB -0.116 32.427 32.500 0.072 0.000 0.716 22 K HN 0.290 nan 8.250 nan 0.000 0.454 23 N N -1.399 117.384 118.700 0.138 0.000 2.230 23 N HA 0.044 4.784 4.740 -0.001 0.000 0.202 23 N C 0.408 175.821 175.510 -0.163 0.000 1.119 23 N CA 0.008 53.061 53.050 0.005 0.000 0.851 23 N CB 0.485 38.953 38.487 -0.030 0.000 0.990 23 N HN 0.200 nan 8.380 nan 0.000 0.497 24 H N -1.648 117.435 119.070 0.022 0.000 2.426 24 H HA 0.305 4.860 4.556 -0.001 0.000 0.286 24 H C -0.392 174.816 175.328 -0.200 0.000 0.990 24 H CA 0.171 56.158 56.048 -0.102 0.000 1.237 24 H CB 0.378 30.060 29.762 -0.133 0.000 1.466 24 H HN -0.031 nan 8.280 nan 0.000 0.525 25 F N 0.341 120.340 119.950 0.081 0.000 2.377 25 F HA 0.194 4.720 4.527 -0.002 0.000 0.328 25 F C 1.608 177.406 175.800 -0.004 0.000 1.094 25 F CA -0.304 57.708 58.000 0.019 0.000 1.093 25 F CB 1.494 40.490 39.000 -0.006 0.000 1.214 25 F HN -0.020 nan 8.300 nan 0.000 0.518 26 S N 0.192 115.985 115.700 0.155 0.000 2.402 26 S HA -0.107 4.363 4.470 -0.001 0.000 0.229 26 S C 0.424 175.068 174.600 0.074 0.000 1.021 26 S CA 1.042 59.288 58.200 0.076 0.000 0.974 26 S CB -0.112 63.116 63.200 0.046 0.000 0.800 26 S HN 0.476 nan 8.310 nan 0.000 0.484 27 K N 0.661 121.117 120.400 0.094 0.000 2.525 27 K HA 0.476 4.796 4.320 -0.001 0.000 0.254 27 K C -2.035 174.568 176.600 0.006 0.000 0.934 27 K CA -0.379 55.930 56.287 0.037 0.000 0.802 27 K CB 2.006 34.511 32.500 0.009 0.000 1.295 27 K HN -0.154 nan 8.250 nan 0.000 0.433 28 V N 5.800 125.698 119.914 -0.026 0.000 2.350 28 V HA 0.435 4.554 4.120 -0.001 0.000 0.285 28 V C -0.312 175.727 176.094 -0.093 0.000 1.014 28 V CA -0.698 61.546 62.300 -0.094 0.000 0.831 28 V CB 1.195 32.974 31.823 -0.074 0.000 1.000 28 V HN 0.658 nan 8.190 nan 0.000 0.433 29 I N 5.000 125.495 120.570 -0.125 0.000 2.336 29 I HA 0.482 4.652 4.170 -0.001 0.000 0.292 29 I C 0.435 176.473 176.117 -0.131 0.000 0.991 29 I CA -0.136 61.098 61.300 -0.110 0.000 1.227 29 I CB 2.032 39.966 38.000 -0.110 0.000 1.366 29 I HN 0.684 nan 8.210 nan 0.000 0.466 30 T N 5.256 119.748 114.554 -0.104 0.000 2.856 30 T HA 0.856 5.205 4.350 -0.001 0.000 0.283 30 T C -0.619 174.023 174.700 -0.097 0.000 1.008 30 T CA -0.708 61.326 62.100 -0.109 0.000 0.997 30 T CB 1.821 70.642 68.868 -0.079 0.000 0.992 30 T HN 0.441 nan 8.240 nan 0.000 0.454 31 L N -0.658 120.493 121.223 -0.119 0.000 2.671 31 L HA 0.866 5.206 4.340 -0.001 0.000 0.259 31 L C -0.031 176.783 176.870 -0.093 0.000 1.021 31 L CA -0.794 53.989 54.840 -0.096 0.000 0.871 31 L CB 1.422 43.416 42.059 -0.108 0.000 1.472 31 L HN 0.521 nan 8.230 nan 0.000 0.410 32 S N -0.813 114.885 115.700 -0.003 0.000 2.900 32 S HA 0.278 4.748 4.470 -0.001 0.000 0.253 32 S C 0.089 174.837 174.600 0.247 0.000 1.029 32 S CA 0.161 58.442 58.200 0.135 0.000 1.096 32 S CB 0.345 63.608 63.200 0.105 0.000 1.067 32 S HN 0.783 nan 8.310 nan 0.000 0.610 33 S N 2.266 118.047 115.700 0.134 0.000 2.449 33 S HA 0.485 4.955 4.470 -0.001 0.000 0.310 33 S C -2.264 172.395 174.600 0.098 0.000 1.096 33 S CA -1.784 56.477 58.200 0.102 0.000 1.095 33 S CB 1.331 64.555 63.200 0.039 0.000 1.007 33 S HN -0.128 nan 8.310 nan 0.000 0.474 34 P HA -0.109 nan 4.420 nan 0.000 0.215 34 P C 1.517 178.845 177.300 0.047 0.000 1.153 34 P CA 0.838 63.910 63.100 -0.047 0.000 0.853 34 P CB 0.012 31.724 31.700 0.020 0.000 0.788 35 V N -0.284 119.667 119.914 0.062 0.000 2.295 35 V HA -0.224 3.896 4.120 -0.001 0.000 0.246 35 V C 2.443 178.560 176.094 0.038 0.000 1.049 35 V CA 2.352 64.691 62.300 0.064 0.000 1.024 35 V CB -1.533 30.323 31.823 0.056 0.000 0.648 35 V HN 0.146 nan 8.190 nan 0.000 0.447 36 S N 0.173 115.883 115.700 0.017 0.000 2.374 36 S HA -0.221 4.248 4.470 -0.001 0.000 0.227 36 S C 1.911 176.496 174.600 -0.025 0.000 1.037 36 S CA 1.886 60.082 58.200 -0.006 0.000 1.024 36 S CB -0.515 62.674 63.200 -0.018 0.000 0.861 36 S HN 0.428 nan 8.310 nan 0.000 0.456 37 L N 2.482 123.679 121.223 -0.042 0.000 2.012 37 L HA -0.158 4.181 4.340 -0.001 0.000 0.210 37 L C 2.504 179.365 176.870 -0.015 0.000 1.073 37 L CA 2.431 57.226 54.840 -0.075 0.000 0.748 37 L CB -1.305 40.676 42.059 -0.129 0.000 0.891 37 L HN 0.451 nan 8.230 nan 0.000 0.431 38 S N -2.355 113.374 115.700 0.049 0.000 2.370 38 S HA -0.232 4.238 4.470 -0.001 0.000 0.226 38 S C 1.870 176.508 174.600 0.064 0.000 1.033 38 S CA 1.811 60.069 58.200 0.097 0.000 1.011 38 S CB -1.310 61.967 63.200 0.129 0.000 0.852 38 S HN 0.578 nan 8.310 nan 0.000 0.457 39 T N 2.884 117.458 114.554 0.033 0.000 2.674 39 T HA -0.068 4.281 4.350 -0.001 0.000 0.265 39 T C 2.116 176.811 174.700 -0.009 0.000 1.039 39 T CA 1.829 63.940 62.100 0.019 0.000 1.150 39 T CB -0.941 67.933 68.868 0.011 0.000 0.864 39 T HN 0.610 nan 8.240 nan 0.000 0.427 40 V N 0.791 120.682 119.914 -0.039 0.000 2.407 40 V HA -0.060 4.060 4.120 -0.001 0.000 0.248 40 V C 2.332 178.356 176.094 -0.116 0.000 1.055 40 V CA 1.419 63.676 62.300 -0.072 0.000 1.049 40 V CB -1.308 30.462 31.823 -0.089 0.000 0.662 40 V HN 0.435 nan 8.190 nan 0.000 0.455 41 L N -0.193 120.940 121.223 -0.151 0.000 2.079 41 L HA -0.141 4.198 4.340 -0.001 0.000 0.210 41 L C 3.028 179.715 176.870 -0.304 0.000 1.081 41 L CA 2.360 56.998 54.840 -0.338 0.000 0.752 41 L CB -0.617 41.187 42.059 -0.425 0.000 0.896 41 L HN 0.336 nan 8.230 nan 0.000 0.433 42 R N 0.178 120.650 120.500 -0.046 0.000 2.075 42 R HA -0.106 4.234 4.340 -0.001 0.000 0.226 42 R C 1.955 178.269 176.300 0.022 0.000 1.114 42 R CA 1.267 57.415 56.100 0.080 0.000 0.972 42 R CB 0.130 30.498 30.300 0.114 0.000 0.869 42 R HN 0.387 nan 8.270 nan 0.000 0.437 43 E N -0.640 119.554 120.200 -0.010 0.000 2.364 43 E HA -0.025 4.325 4.350 -0.001 0.000 0.196 43 E C 0.902 177.486 176.600 -0.026 0.000 0.990 43 E CA 0.258 56.653 56.400 -0.009 0.000 0.886 43 E CB 0.557 30.253 29.700 -0.007 0.000 0.866 43 E HN 0.255 nan 8.360 nan 0.000 0.493 44 E N 0.895 121.062 120.200 -0.054 0.000 2.481 44 E HA 0.004 4.353 4.350 -0.001 0.000 0.198 44 E C -0.188 176.376 176.600 -0.060 0.000 1.027 44 E CA -0.161 56.205 56.400 -0.057 0.000 0.900 44 E CB 0.051 29.709 29.700 -0.070 0.000 0.993 44 E HN 0.072 nan 8.360 nan 0.000 0.482 45 N N 2.086 120.747 118.700 -0.066 0.000 2.686 45 N HA -0.114 4.626 4.740 -0.001 0.000 0.261 45 N C -2.545 172.926 175.510 -0.064 0.000 1.001 45 N CA 0.214 53.231 53.050 -0.055 0.000 0.764 45 N CB -0.543 37.931 38.487 -0.022 0.000 0.898 45 N HN 0.121 nan 8.380 nan 0.000 0.544 46 P HA 0.053 nan 4.420 nan 0.000 0.271 46 P C 0.181 177.441 177.300 -0.066 0.000 1.218 46 P CA 0.170 63.209 63.100 -0.103 0.000 0.780 46 P CB 0.735 32.337 31.700 -0.164 0.000 0.901 47 E N 0.007 120.192 120.200 -0.025 0.000 2.340 47 E HA 0.158 4.507 4.350 -0.001 0.000 0.194 47 E C 0.320 176.919 176.600 -0.002 0.000 0.996 47 E CA 0.235 56.644 56.400 0.015 0.000 0.869 47 E CB 0.603 30.358 29.700 0.092 0.000 0.835 47 E HN 0.177 nan 8.360 nan 0.000 0.493 48 V N 0.039 119.918 119.914 -0.059 0.000 3.167 48 V HA 0.265 4.384 4.120 -0.001 0.000 0.293 48 V C -1.845 174.149 176.094 -0.166 0.000 1.379 48 V CA -0.829 61.418 62.300 -0.089 0.000 1.019 48 V CB 2.308 34.097 31.823 -0.056 0.000 1.115 48 V HN -0.243 nan 8.190 nan 0.000 0.442 49 V N 5.401 125.222 119.914 -0.155 0.000 2.540 49 V HA 0.563 4.683 4.120 -0.001 0.000 0.302 49 V C -0.617 175.363 176.094 -0.191 0.000 1.035 49 V CA -0.641 61.547 62.300 -0.186 0.000 0.873 49 V CB 1.585 33.318 31.823 -0.150 0.000 0.992 49 V HN 0.762 nan 8.190 nan 0.000 0.428 50 L N 6.173 127.246 121.223 -0.249 0.000 2.265 50 L HA 0.648 4.987 4.340 -0.001 0.000 0.289 50 L C -0.830 175.924 176.870 -0.195 0.000 1.033 50 L CA -0.139 54.543 54.840 -0.263 0.000 0.814 50 L CB 1.107 42.916 42.059 -0.417 0.000 1.203 50 L HN 0.637 nan 8.230 nan 0.000 0.423 51 L N 5.022 126.185 121.223 -0.100 0.000 2.319 51 L HA 0.474 4.814 4.340 -0.001 0.000 0.281 51 L C -0.551 176.355 176.870 0.061 0.000 1.005 51 L CA -0.314 54.487 54.840 -0.066 0.000 0.828 51 L CB 1.202 43.249 42.059 -0.019 0.000 1.227 51 L HN 0.634 nan 8.230 nan 0.000 0.415 52 D N 3.937 124.367 120.400 0.050 0.000 2.487 52 D HA -0.102 4.538 4.640 -0.001 0.000 0.243 52 D C 1.072 177.476 176.300 0.174 0.000 1.154 52 D CA 0.239 54.317 54.000 0.130 0.000 0.876 52 D CB 0.988 41.854 40.800 0.111 0.000 1.161 52 D HN 0.676 nan 8.370 nan 0.000 0.478 53 M N 3.671 123.354 119.600 0.140 0.000 2.267 53 M HA -0.119 4.360 4.480 -0.001 0.000 0.263 53 M C 0.678 177.073 176.300 0.158 0.000 1.063 53 M CA 1.684 57.060 55.300 0.128 0.000 1.090 53 M CB -0.251 32.382 32.600 0.056 0.000 1.392 53 M HN 0.458 nan 8.290 nan 0.000 0.422 54 N N -1.547 117.246 118.700 0.155 0.000 2.238 54 N HA 0.092 4.832 4.740 -0.001 0.000 0.222 54 N C -0.663 174.972 175.510 0.209 0.000 1.133 54 N CA -0.331 52.807 53.050 0.147 0.000 0.854 54 N CB 0.051 38.588 38.487 0.084 0.000 1.041 54 N HN 0.137 nan 8.380 nan 0.000 0.510 55 F N 3.199 123.211 119.950 0.104 0.000 2.604 55 F HA -0.114 4.412 4.527 -0.001 0.000 0.393 55 F C 1.268 177.152 175.800 0.140 0.000 1.043 55 F CA 0.606 58.644 58.000 0.062 0.000 1.227 55 F CB -0.205 38.781 39.000 -0.022 0.000 1.016 55 F HN 0.372 nan 8.300 nan 0.000 0.556 56 T N 1.500 115.799 114.554 -0.425 0.000 4.458 56 T HA -0.227 4.123 4.350 -0.001 0.000 0.317 56 T C 0.241 174.885 174.700 -0.094 0.000 0.916 56 T CA 0.564 62.457 62.100 -0.345 0.000 2.068 56 T CB -2.792 65.854 68.868 -0.370 0.000 1.908 56 T HN 1.269 nan 8.240 nan 0.000 0.934 64 E N 0.147 120.406 120.200 0.098 0.000 3.372 64 E HA 0.464 4.814 4.350 -0.001 0.000 0.139 64 E C 1.244 178.121 176.600 0.461 0.000 0.919 64 E CA -0.584 55.973 56.400 0.262 0.000 0.891 64 E CB 0.228 30.025 29.700 0.162 0.000 1.971 64 E HN 0.344 nan 8.360 nan 0.000 0.384 65 G N 0.961 109.987 108.800 0.376 0.000 2.440 65 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.218 65 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.218 65 G C 1.460 176.550 174.900 0.316 0.000 1.154 65 G CA 1.005 46.334 45.100 0.381 0.000 0.767 65 G HN 0.143 nan 8.290 nan 0.000 0.552 66 L N -0.836 120.516 121.223 0.215 0.000 2.056 66 L HA 0.030 4.369 4.340 -0.001 0.000 0.207 66 L C 2.544 179.503 176.870 0.149 0.000 1.078 66 L CA 0.985 55.917 54.840 0.152 0.000 0.749 66 L CB -0.481 41.633 42.059 0.091 0.000 0.901 66 L HN 0.255 nan 8.230 nan 0.000 0.433 67 F N 0.062 120.007 119.950 -0.009 0.000 2.095 67 F HA -0.266 4.261 4.527 0.000 0.000 0.298 67 F C 2.037 177.759 175.800 -0.130 0.000 1.104 67 F CA 1.628 59.538 58.000 -0.150 0.000 1.232 67 F CB -0.461 38.330 39.000 -0.348 0.000 0.987 67 F HN -0.026 nan 8.300 nan 0.000 0.475 68 W N 0.053 121.471 121.300 0.197 0.000 2.388 68 W HA -0.115 4.544 4.660 -0.002 0.000 0.294 68 W C 2.237 178.771 176.519 0.024 0.000 1.212 68 W CA 0.761 58.175 57.345 0.114 0.000 1.271 68 W CB -0.702 28.972 29.460 0.357 0.000 1.126 68 W HN 0.154 nan 8.180 nan 0.000 0.535 69 L N 0.024 121.399 121.223 0.253 0.000 2.042 69 L HA -0.250 4.090 4.340 -0.001 0.000 0.210 69 L C 2.372 179.292 176.870 0.083 0.000 1.076 69 L CA 2.435 57.367 54.840 0.154 0.000 0.749 69 L CB -1.285 40.860 42.059 0.142 0.000 0.893 69 L HN 0.075 nan 8.230 nan 0.000 0.432 70 H N -0.717 118.305 119.070 -0.079 0.000 2.357 70 H HA -0.078 4.478 4.556 -0.000 0.000 0.301 70 H C 2.071 177.300 175.328 -0.166 0.000 1.082 70 H CA 1.844 57.813 56.048 -0.132 0.000 1.342 70 H CB 0.201 29.848 29.762 -0.191 0.000 1.389 70 H HN 0.386 nan 8.280 nan 0.000 0.511 71 E N 0.235 120.297 120.200 -0.229 0.000 2.072 71 E HA -0.099 4.250 4.350 -0.001 0.000 0.190 71 E C 2.542 179.115 176.600 -0.045 0.000 0.982 71 E CA 0.860 57.123 56.400 -0.228 0.000 0.803 71 E CB -0.136 29.349 29.700 -0.359 0.000 0.755 71 E HN 0.578 nan 8.360 nan 0.000 0.453 72 I N 1.307 121.919 120.570 0.070 0.000 2.179 72 I HA -0.263 3.906 4.170 -0.001 0.000 0.242 72 I C 2.144 178.319 176.117 0.096 0.000 1.088 72 I CA 1.102 62.495 61.300 0.155 0.000 1.357 72 I CB -0.189 37.899 38.000 0.147 0.000 1.051 72 I HN -0.046 nan 8.210 nan 0.000 0.409 73 K N 0.517 120.909 120.400 -0.013 0.000 2.211 73 K HA -0.129 4.190 4.320 -0.001 0.000 0.203 73 K C 2.023 178.544 176.600 -0.132 0.000 1.050 73 K CA 0.877 57.131 56.287 -0.054 0.000 0.945 73 K CB -0.503 31.949 32.500 -0.081 0.000 0.732 73 K HN 0.324 nan 8.250 nan 0.000 0.451 74 R N 1.022 121.389 120.500 -0.221 0.000 2.081 74 R HA -0.191 4.149 4.340 -0.001 0.000 0.235 74 R C 2.179 178.363 176.300 -0.193 0.000 1.131 74 R CA 1.764 57.721 56.100 -0.237 0.000 0.960 74 R CB 0.098 30.242 30.300 -0.259 0.000 0.856 74 R HN 0.097 nan 8.270 nan 0.000 0.436 75 Q N -0.993 118.674 119.800 -0.220 0.000 2.259 75 Q HA -0.024 4.315 4.340 -0.001 0.000 0.201 75 Q C -0.479 175.156 176.000 -0.608 0.000 0.938 75 Q CA 1.068 56.603 55.803 -0.447 0.000 0.872 75 Q CB 0.485 28.861 28.738 -0.604 0.000 0.971 75 Q HN 0.337 nan 8.270 nan 0.000 0.494 76 Y N -0.046 120.230 120.300 -0.039 0.000 2.837 76 Y HA 0.399 4.948 4.550 -0.001 0.000 0.356 76 Y C 0.528 176.407 175.900 -0.035 0.000 1.035 76 Y CA -0.660 57.422 58.100 -0.030 0.000 1.165 76 Y CB 0.704 39.151 38.460 -0.022 0.000 1.147 76 Y HN -0.049 nan 8.280 nan 0.000 0.628 77 R N 0.133 120.653 120.500 0.033 0.000 2.127 77 R HA -0.131 4.209 4.340 -0.001 0.000 0.238 77 R C 0.472 176.788 176.300 0.027 0.000 1.134 77 R CA 1.644 57.747 56.100 0.006 0.000 0.975 77 R CB 0.126 30.413 30.300 -0.020 0.000 0.865 77 R HN 0.493 nan 8.270 nan 0.000 0.447 78 D N -0.140 120.287 120.400 0.046 0.000 2.363 78 D HA 0.009 4.648 4.640 -0.001 0.000 0.214 78 D C -0.307 176.016 176.300 0.038 0.000 1.093 78 D CA -0.038 53.984 54.000 0.036 0.000 0.837 78 D CB 0.273 41.091 40.800 0.031 0.000 0.948 78 D HN 0.011 nan 8.370 nan 0.000 0.507 79 L N 2.420 123.676 121.223 0.056 0.000 2.325 79 L HA 0.329 4.668 4.340 -0.001 0.000 0.284 79 L C -2.585 174.290 176.870 0.009 0.000 1.089 79 L CA -1.691 53.163 54.840 0.024 0.000 0.836 79 L CB 0.654 42.724 42.059 0.018 0.000 1.184 79 L HN -0.328 nan 8.230 nan 0.000 0.444 80 P HA 0.116 nan 4.420 nan 0.000 0.267 80 P C -1.192 176.096 177.300 -0.021 0.000 1.205 80 P CA 0.020 63.116 63.100 -0.006 0.000 0.765 80 P CB 0.826 32.521 31.700 -0.009 0.000 0.828 81 V N 5.100 125.010 119.914 -0.007 0.000 2.444 81 V HA 0.267 4.386 4.120 -0.001 0.000 0.294 81 V C 0.015 176.109 176.094 -0.000 0.000 1.022 81 V CA -0.633 61.660 62.300 -0.011 0.000 0.850 81 V CB 2.172 34.006 31.823 0.018 0.000 0.992 81 V HN 0.197 nan 8.190 nan 0.000 0.426 82 V N 6.455 126.350 119.914 -0.031 0.000 2.398 82 V HA 0.446 4.565 4.120 -0.001 0.000 0.286 82 V C 0.042 176.145 176.094 0.015 0.000 1.026 82 V CA -0.526 61.765 62.300 -0.015 0.000 0.868 82 V CB 1.639 33.410 31.823 -0.085 0.000 0.982 82 V HN 0.639 nan 8.190 nan 0.000 0.443 83 L N 4.864 126.153 121.223 0.109 0.000 2.371 83 L HA 0.419 4.759 4.340 -0.001 0.000 0.272 83 L C -0.545 176.459 176.870 0.223 0.000 1.124 83 L CA -0.113 54.815 54.840 0.147 0.000 0.816 83 L CB 0.621 42.768 42.059 0.147 0.000 1.129 83 L HN 0.475 nan 8.230 nan 0.000 0.448 84 F N 2.033 121.988 119.950 0.010 0.000 2.403 84 F HA 0.403 4.930 4.527 -0.000 0.000 0.355 84 F C 0.060 175.861 175.800 0.002 0.000 1.119 84 F CA -0.760 57.234 58.000 -0.010 0.000 1.007 84 F CB 1.433 40.386 39.000 -0.078 0.000 1.194 84 F HN 0.270 nan 8.300 nan 0.000 0.443 85 T N 4.967 119.609 114.554 0.147 0.000 2.848 85 T HA 0.771 5.120 4.350 -0.001 0.000 0.285 85 T C -0.464 174.177 174.700 -0.098 0.000 0.995 85 T CA -0.440 61.646 62.100 -0.024 0.000 0.970 85 T CB 0.912 69.712 68.868 -0.113 0.000 0.976 85 T HN 0.803 nan 8.240 nan 0.000 0.441 86 A N 3.593 126.361 122.820 -0.087 0.000 2.448 86 A HA 0.371 4.690 4.320 -0.001 0.000 0.239 86 A C 0.748 178.296 177.584 -0.060 0.000 1.080 86 A CA 0.005 52.012 52.037 -0.050 0.000 0.779 86 A CB -0.149 18.851 19.000 -0.000 0.000 1.026 86 A HN 1.024 nan 8.150 nan 0.000 0.499 87 Y N 1.195 121.505 120.300 0.017 0.000 2.256 87 Y HA -0.213 4.337 4.550 -0.000 0.000 0.288 87 Y C 2.581 178.480 175.900 -0.001 0.000 1.155 87 Y CA 2.204 60.315 58.100 0.018 0.000 1.203 87 Y CB -0.259 38.217 38.460 0.026 0.000 0.980 87 Y HN 0.699 nan 8.280 nan 0.000 0.530 88 A N -0.715 122.184 122.820 0.132 0.000 2.172 88 A HA -0.116 4.203 4.320 -0.001 0.000 0.216 88 A C 1.119 178.718 177.584 0.026 0.000 1.154 88 A CA 1.681 53.760 52.037 0.070 0.000 0.701 88 A CB -0.263 18.768 19.000 0.052 0.000 0.789 88 A HN 0.319 nan 8.150 nan 0.000 0.465 89 D N -0.538 119.858 120.400 -0.005 0.000 2.462 89 D HA 0.131 4.770 4.640 -0.001 0.000 0.221 89 D C 1.569 177.805 176.300 -0.107 0.000 1.173 89 D CA 0.054 54.028 54.000 -0.043 0.000 0.831 89 D CB -0.006 40.771 40.800 -0.038 0.000 1.001 89 D HN 0.697 nan 8.370 nan 0.000 0.499 90 I N -0.582 119.922 120.570 -0.109 0.000 2.454 90 I HA -0.209 3.960 4.170 -0.001 0.000 0.254 90 I C 1.807 177.804 176.117 -0.199 0.000 1.156 90 I CA 1.141 62.312 61.300 -0.216 0.000 1.433 90 I CB -0.350 37.583 38.000 -0.112 0.000 1.082 90 I HN -0.209 nan 8.210 nan 0.000 0.432 91 D N 2.581 122.926 120.400 -0.091 0.000 2.117 91 D HA -0.232 4.408 4.640 -0.001 0.000 0.197 91 D C 2.108 178.359 176.300 -0.082 0.000 0.987 91 D CA 1.575 55.538 54.000 -0.062 0.000 0.829 91 D CB -0.792 39.994 40.800 -0.022 0.000 0.961 91 D HN 0.511 nan 8.370 nan 0.000 0.460 92 L N 0.282 121.452 121.223 -0.089 0.000 2.156 92 L HA 0.016 4.355 4.340 -0.001 0.000 0.208 92 L C 2.861 179.659 176.870 -0.121 0.000 1.095 92 L CA 0.913 55.710 54.840 -0.072 0.000 0.770 92 L CB -0.489 41.546 42.059 -0.041 0.000 0.914 92 L HN 0.070 nan 8.230 nan 0.000 0.439 93 A N -0.022 122.639 122.820 -0.266 0.000 1.898 93 A HA -0.132 4.187 4.320 -0.001 0.000 0.216 93 A C 2.347 179.729 177.584 -0.336 0.000 1.181 93 A CA 1.581 53.345 52.037 -0.455 0.000 0.620 93 A CB -0.749 17.597 19.000 -1.090 0.000 0.819 93 A HN 0.168 nan 8.150 nan 0.000 0.442 94 V N 0.140 119.887 119.914 -0.278 0.000 2.343 94 V HA -0.271 3.849 4.120 -0.001 0.000 0.247 94 V C 2.658 178.769 176.094 0.029 0.000 1.051 94 V CA 2.338 64.635 62.300 -0.004 0.000 1.036 94 V CB -0.818 31.019 31.823 0.024 0.000 0.654 94 V HN 0.687 nan 8.190 nan 0.000 0.451 95 R N 0.259 120.754 120.500 -0.008 0.000 2.096 95 R HA -0.134 4.205 4.340 -0.001 0.000 0.235 95 R C 2.349 178.669 176.300 0.034 0.000 1.127 95 R CA 1.698 57.807 56.100 0.014 0.000 0.968 95 R CB -0.759 29.542 30.300 0.002 0.000 0.861 95 R HN 0.532 nan 8.270 nan 0.000 0.440 96 G N 1.709 110.527 108.800 0.030 0.000 2.476 96 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.218 96 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.218 96 G C 1.359 176.316 174.900 0.096 0.000 1.164 96 G CA 0.855 45.995 45.100 0.065 0.000 0.768 96 G HN 0.201 nan 8.290 nan 0.000 0.560 97 I N 1.142 121.791 120.570 0.132 0.000 2.163 97 I HA -0.149 4.021 4.170 -0.001 0.000 0.243 97 I C 2.611 178.783 176.117 0.091 0.000 1.085 97 I CA 1.338 62.722 61.300 0.139 0.000 1.347 97 I CB -1.061 37.055 38.000 0.192 0.000 1.044 97 I HN 0.231 nan 8.210 nan 0.000 0.408 98 K N 0.553 121.001 120.400 0.079 0.000 2.152 98 K HA -0.174 4.145 4.320 -0.001 0.000 0.206 98 K C 1.497 178.130 176.600 0.055 0.000 1.048 98 K CA 1.255 57.577 56.287 0.058 0.000 0.933 98 K CB -0.112 32.416 32.500 0.047 0.000 0.721 98 K HN 0.454 nan 8.250 nan 0.000 0.447 99 E N -0.896 119.342 120.200 0.063 0.000 2.463 99 E HA 0.077 4.427 4.350 -0.001 0.000 0.193 99 E C 0.486 177.135 176.600 0.082 0.000 1.041 99 E CA 0.181 56.624 56.400 0.072 0.000 0.879 99 E CB 0.894 30.637 29.700 0.072 0.000 0.997 99 E HN 0.470 nan 8.360 nan 0.000 0.478 100 G N 1.164 110.006 108.800 0.070 0.000 2.184 100 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.206 100 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.206 100 G C 0.429 175.364 174.900 0.059 0.000 0.995 100 G CA -0.230 44.904 45.100 0.058 0.000 0.651 100 G HN 0.422 nan 8.290 nan 0.000 0.511 101 A N 0.488 123.353 122.820 0.076 0.000 2.531 101 A HA 0.644 4.963 4.320 -0.001 0.000 0.236 101 A C 1.628 179.252 177.584 0.067 0.000 1.062 101 A CA 1.341 53.425 52.037 0.080 0.000 0.760 101 A CB 0.363 19.431 19.000 0.113 0.000 0.995 101 A HN 0.941 nan 8.150 nan 0.000 0.501 102 S N 0.227 115.954 115.700 0.045 0.000 2.406 102 S HA 0.024 4.494 4.470 -0.001 0.000 0.228 102 S C 0.552 175.160 174.600 0.012 0.000 1.020 102 S CA 1.300 59.513 58.200 0.022 0.000 0.965 102 S CB -0.142 63.061 63.200 0.005 0.000 0.798 102 S HN 0.884 nan 8.310 nan 0.000 0.488 103 D N -1.668 118.749 120.400 0.028 0.000 2.769 103 D HA 0.404 5.044 4.640 -0.001 0.000 0.309 103 D C -1.858 174.497 176.300 0.092 0.000 1.315 103 D CA -0.609 53.378 54.000 -0.021 0.000 0.780 103 D CB 1.118 41.867 40.800 -0.085 0.000 1.312 103 D HN 0.126 nan 8.370 nan 0.000 0.437 104 F N -1.114 118.835 119.950 -0.002 0.000 2.626 104 F HA 0.793 5.319 4.527 -0.001 0.000 0.311 104 F C -1.576 174.231 175.800 0.013 0.000 1.088 104 F CA -0.828 57.178 58.000 0.009 0.000 0.949 104 F CB 1.326 40.343 39.000 0.027 0.000 1.322 104 F HN 0.043 nan 8.300 nan 0.000 0.461 105 V N 2.761 122.873 119.914 0.329 0.000 2.588 105 V HA 0.534 4.654 4.120 -0.001 0.000 0.304 105 V C -0.502 175.850 176.094 0.431 0.000 1.042 105 V CA -0.894 61.565 62.300 0.265 0.000 0.877 105 V CB 1.635 33.509 31.823 0.085 0.000 0.996 105 V HN 0.816 nan 8.190 nan 0.000 0.425 106 V N 4.493 124.584 119.914 0.296 0.000 2.644 106 V HA 0.427 4.546 4.120 -0.001 0.000 0.295 106 V C 0.125 176.315 176.094 0.161 0.000 1.053 106 V CA -0.756 61.587 62.300 0.072 0.000 0.987 106 V CB 1.662 33.291 31.823 -0.323 0.000 1.006 106 V HN 0.844 nan 8.190 nan 0.000 0.472 107 K N 5.037 125.454 120.400 0.029 0.000 2.138 107 K HA 0.475 4.795 4.320 -0.001 0.000 0.263 107 K C -2.603 174.078 176.600 0.136 0.000 0.965 107 K CA -1.692 54.673 56.287 0.131 0.000 0.868 107 K CB 1.318 33.783 32.500 -0.058 0.000 1.083 107 K HN 0.434 nan 8.250 nan 0.000 0.443 108 P HA -0.026 nan 4.420 nan 0.000 0.271 108 P C -1.092 176.298 177.300 0.149 0.000 1.216 108 P CA -0.255 62.871 63.100 0.044 0.000 0.771 108 P CB 0.228 31.884 31.700 -0.072 0.000 0.864 109 W N 2.304 123.681 121.300 0.127 0.000 2.298 109 W HA 0.539 5.199 4.660 -0.000 0.000 0.358 109 W C -0.561 176.031 176.519 0.122 0.000 1.241 109 W CA -0.941 56.503 57.345 0.165 0.000 1.385 109 W CB 0.030 29.657 29.460 0.279 0.000 1.225 109 W HN 0.295 nan 8.180 nan 0.000 0.654 110 D N 0.758 121.343 120.400 0.308 0.000 2.198 110 D HA 0.172 4.812 4.640 -0.001 0.000 0.245 110 D C 0.889 177.390 176.300 0.335 0.000 1.079 110 D CA -0.365 53.747 54.000 0.186 0.000 0.854 110 D CB 1.006 41.887 40.800 0.135 0.000 1.148 110 D HN 0.364 nan 8.370 nan 0.000 0.456 111 N N 2.462 121.320 118.700 0.263 0.000 2.084 111 N HA -0.187 4.553 4.740 -0.001 0.000 0.190 111 N C 1.277 176.891 175.510 0.175 0.000 1.030 111 N CA 0.953 54.193 53.050 0.316 0.000 0.849 111 N CB -0.179 38.434 38.487 0.209 0.000 1.012 111 N HN 0.547 nan 8.380 nan 0.000 0.423 112 Q N 1.193 121.059 119.800 0.109 0.000 2.079 112 Q HA 0.016 4.356 4.340 -0.001 0.000 0.200 112 Q C 1.885 177.909 176.000 0.039 0.000 0.974 112 Q CA 1.402 57.235 55.803 0.051 0.000 0.840 112 Q CB -0.070 28.691 28.738 0.039 0.000 0.898 112 Q HN 0.256 nan 8.270 nan 0.000 0.430 113 K N -0.519 119.923 120.400 0.070 0.000 2.063 113 K HA -0.177 4.143 4.320 -0.001 0.000 0.208 113 K C 1.913 178.530 176.600 0.029 0.000 1.048 113 K CA 1.272 57.591 56.287 0.052 0.000 0.928 113 K CB -0.258 32.292 32.500 0.083 0.000 0.713 113 K HN 0.265 nan 8.250 nan 0.000 0.442 114 L N 1.201 122.462 121.223 0.063 0.000 2.017 114 L HA -0.167 4.173 4.340 -0.001 0.000 0.208 114 L C 2.067 178.875 176.870 -0.103 0.000 1.073 114 L CA 1.473 56.279 54.840 -0.058 0.000 0.745 114 L CB -0.715 41.270 42.059 -0.123 0.000 0.894 114 L HN 0.221 nan 8.230 nan 0.000 0.432 115 L N -0.164 121.015 121.223 -0.073 0.000 2.017 115 L HA -0.199 4.141 4.340 -0.001 0.000 0.208 115 L C 2.403 179.225 176.870 -0.080 0.000 1.073 115 L CA 1.893 56.669 54.840 -0.106 0.000 0.745 115 L CB -0.882 41.059 42.059 -0.196 0.000 0.894 115 L HN 0.437 nan 8.230 nan 0.000 0.432 116 E N -1.120 119.042 120.200 -0.064 0.000 2.077 116 E HA -0.201 4.149 4.350 -0.001 0.000 0.193 116 E C 1.947 178.519 176.600 -0.045 0.000 0.989 116 E CA 1.776 58.146 56.400 -0.050 0.000 0.800 116 E CB -0.272 29.409 29.700 -0.033 0.000 0.746 116 E HN 0.559 nan 8.360 nan 0.000 0.452 117 T N 1.685 116.207 114.554 -0.054 0.000 2.720 117 T HA -0.135 4.214 4.350 -0.001 0.000 0.268 117 T C 1.991 176.658 174.700 -0.054 0.000 1.037 117 T CA 0.900 62.960 62.100 -0.066 0.000 1.144 117 T CB -0.151 68.664 68.868 -0.089 0.000 0.864 117 T HN 0.075 nan 8.240 nan 0.000 0.444 118 L N 0.140 121.335 121.223 -0.046 0.000 2.072 118 L HA 0.043 4.382 4.340 -0.001 0.000 0.205 118 L C 2.452 179.391 176.870 0.115 0.000 1.079 118 L CA 0.880 55.728 54.840 0.012 0.000 0.752 118 L CB -0.543 41.522 42.059 0.010 0.000 0.906 118 L HN 0.230 nan 8.230 nan 0.000 0.436 119 L N -0.189 121.075 121.223 0.069 0.000 2.012 119 L HA -0.254 4.085 4.340 -0.001 0.000 0.210 119 L C 2.339 179.204 176.870 -0.008 0.000 1.073 119 L CA 1.698 56.535 54.840 -0.004 0.000 0.748 119 L CB -0.728 41.283 42.059 -0.080 0.000 0.891 119 L HN 0.363 nan 8.230 nan 0.000 0.431 120 N N 0.239 118.929 118.700 -0.017 0.000 2.104 120 N HA -0.192 4.547 4.740 -0.001 0.000 0.190 120 N C 1.783 177.286 175.510 -0.011 0.000 1.024 120 N CA 1.537 54.575 53.050 -0.020 0.000 0.853 120 N CB -0.070 38.399 38.487 -0.030 0.000 1.008 120 N HN 0.298 nan 8.380 nan 0.000 0.424 121 A N -0.093 122.723 122.820 -0.007 0.000 1.933 121 A HA 0.109 4.428 4.320 -0.001 0.000 0.218 121 A C 2.171 179.762 177.584 0.012 0.000 1.175 121 A CA 1.681 53.714 52.037 -0.005 0.000 0.628 121 A CB -0.964 18.025 19.000 -0.018 0.000 0.814 121 A HN 0.450 nan 8.150 nan 0.000 0.444 122 A N -1.201 121.643 122.820 0.040 0.000 2.208 122 A HA 0.278 4.597 4.320 -0.001 0.000 0.209 122 A C 1.398 178.996 177.584 0.023 0.000 1.161 122 A CA 1.047 53.121 52.037 0.061 0.000 0.782 122 A CB -0.101 18.995 19.000 0.160 0.000 0.816 122 A HN 0.307 nan 8.150 nan 0.000 0.477 123 S N 0.895 116.598 115.700 0.004 0.000 2.525 123 S HA 0.240 4.709 4.470 -0.001 0.000 0.242 123 S C -0.254 174.340 174.600 -0.009 0.000 1.164 123 S CA -0.509 57.685 58.200 -0.011 0.000 1.154 123 S CB 0.047 63.232 63.200 -0.024 0.000 0.875 123 S HN 0.458 nan 8.310 nan 0.000 0.482 124 Q N 1.636 121.434 119.800 -0.004 0.000 2.227 124 Q HA 0.632 4.972 4.340 -0.001 0.000 0.245 124 Q C 0.509 176.506 176.000 -0.004 0.000 0.926 124 Q CA -0.314 55.486 55.803 -0.005 0.000 0.895 124 Q CB 1.138 29.873 28.738 -0.003 0.000 1.230 124 Q HN 0.460 nan 8.270 nan 0.000 0.450 125 A N 0.000 122.817 122.820 -0.004 0.000 2.254 125 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 125 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 125 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 125 A HN 0.000 nan 8.150 nan 0.000 0.486