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 2vhm_1_O DATA FIRST_RESID 1 DATA SEQUENCE MDKKSARIRR ATRARRKLQE LGATRLVVHR TPRHIYAQVI APNGSEVLVA DATA SEQUENCE ASTVEKAIAE QLKYTGNKDA AAAVGKAVAE RALEKGIKDV SFDRSGFQYH DATA SEQUENCE GRVQALADAA REAGLQF 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.453 176.300 0.255 0.000 1.140 1 M CA 0.000 55.126 55.300 -0.291 0.000 0.988 1 M CB 0.000 32.420 32.600 -0.300 0.000 1.302 2 D N 0.138 120.611 120.400 0.122 0.000 2.218 2 D HA 0.246 4.886 4.640 -0.000 0.000 0.307 2 D C 1.380 177.723 176.300 0.071 0.000 1.086 2 D CA 0.521 54.601 54.000 0.133 0.000 0.886 2 D CB 0.836 41.710 40.800 0.123 0.000 1.645 2 D HN 0.577 nan 8.370 nan 0.000 0.523 3 K N 1.004 121.428 120.400 0.039 0.000 2.067 3 K HA 0.070 4.390 4.320 -0.000 0.000 0.203 3 K C 2.218 178.828 176.600 0.017 0.000 1.048 3 K CA 1.103 57.403 56.287 0.022 0.000 0.954 3 K CB 0.361 32.865 32.500 0.007 0.000 0.737 3 K HN 0.010 nan 8.250 nan 0.000 0.444 4 K N 0.193 120.598 120.400 0.009 0.000 2.076 4 K HA 0.069 4.389 4.320 -0.000 0.000 0.204 4 K C 0.125 176.741 176.600 0.027 0.000 1.051 4 K CA 0.943 57.235 56.287 0.009 0.000 0.949 4 K CB 0.357 32.852 32.500 -0.007 0.000 0.726 4 K HN -0.035 nan 8.250 nan 0.000 0.443 5 S N -3.024 112.706 115.700 0.049 0.000 2.752 5 S HA 0.726 5.196 4.470 -0.000 0.000 0.284 5 S C -0.965 173.711 174.600 0.128 0.000 1.189 5 S CA -0.524 57.722 58.200 0.077 0.000 0.835 5 S CB 1.826 65.074 63.200 0.079 0.000 1.192 5 S HN 0.296 nan 8.310 nan 0.000 0.506 6 A N 0.208 123.102 122.820 0.124 0.000 1.902 6 A HA 0.195 4.515 4.320 -0.000 0.000 0.171 6 A C 0.144 177.759 177.584 0.052 0.000 2.094 6 A CA -0.316 51.797 52.037 0.127 0.000 1.626 6 A CB -0.307 18.760 19.000 0.112 0.000 1.568 6 A HN 0.518 nan 8.150 nan 0.000 0.280 7 R N 0.590 121.114 120.500 0.039 0.000 5.015 7 R HA 0.340 4.680 4.340 -0.000 0.000 0.181 7 R C -0.727 175.580 176.300 0.011 0.000 2.160 7 R CA 0.618 56.728 56.100 0.016 0.000 1.752 7 R CB -0.825 29.485 30.300 0.016 0.000 1.324 7 R HN 0.477 nan 8.270 nan 0.000 0.820 8 I N -1.560 119.012 120.570 0.002 0.000 3.516 8 I HA 0.160 4.330 4.170 -0.000 0.000 0.307 8 I C 1.223 177.310 176.117 -0.050 0.000 1.157 8 I CA -1.085 60.213 61.300 -0.003 0.000 0.983 8 I CB 0.812 38.835 38.000 0.039 0.000 1.351 8 I HN -0.084 nan 8.210 nan 0.000 0.484 9 R N 1.126 121.596 120.500 -0.049 0.000 2.446 9 R HA -0.124 4.216 4.340 -0.000 0.000 0.209 9 R C 1.544 177.745 176.300 -0.164 0.000 1.175 9 R CA 0.660 56.713 56.100 -0.079 0.000 1.154 9 R CB -0.607 29.666 30.300 -0.045 0.000 0.824 9 R HN 0.438 nan 8.270 nan 0.000 0.485 10 R N -0.962 119.385 120.500 -0.255 0.000 2.074 10 R HA 0.127 4.467 4.340 -0.000 0.000 0.218 10 R C 1.252 177.419 176.300 -0.223 0.000 1.137 10 R CA 0.896 56.748 56.100 -0.413 0.000 0.998 10 R CB -0.058 29.748 30.300 -0.823 0.000 0.895 10 R HN 0.033 nan 8.270 nan 0.000 0.442 11 A N 1.428 124.160 122.820 -0.147 0.000 2.840 11 A HA 0.134 4.454 4.320 -0.000 0.000 0.269 11 A C 0.994 178.541 177.584 -0.062 0.000 1.439 11 A CA 0.508 52.496 52.037 -0.083 0.000 1.083 11 A CB -0.395 18.575 19.000 -0.049 0.000 1.019 11 A HN 0.676 nan 8.150 nan 0.000 0.607 12 T N -2.294 112.217 114.554 -0.071 0.000 3.469 12 T HA 0.012 4.362 4.350 -0.000 0.000 0.242 12 T C 1.640 176.307 174.700 -0.056 0.000 0.994 12 T CA 0.434 62.501 62.100 -0.055 0.000 1.152 12 T CB -0.305 68.530 68.868 -0.054 0.000 1.205 12 T HN 0.402 nan 8.240 nan 0.000 0.372 13 R N 1.821 122.282 120.500 -0.064 0.000 2.316 13 R HA 0.198 4.538 4.340 -0.000 0.000 0.232 13 R C 2.423 178.695 176.300 -0.046 0.000 1.137 13 R CA 1.223 57.286 56.100 -0.062 0.000 1.012 13 R CB -0.557 29.707 30.300 -0.060 0.000 0.859 13 R HN 0.504 nan 8.270 nan 0.000 0.474 14 A N 1.267 124.061 122.820 -0.043 0.000 2.067 14 A HA -0.000 4.320 4.320 -0.000 0.000 0.217 14 A C 1.198 178.769 177.584 -0.023 0.000 1.156 14 A CA 0.347 52.369 52.037 -0.025 0.000 0.683 14 A CB 0.083 19.065 19.000 -0.030 0.000 0.808 14 A HN 0.040 nan 8.150 nan 0.000 0.455 15 R N 0.182 120.662 120.500 -0.033 0.000 4.160 15 R HA 0.117 4.457 4.340 -0.000 0.000 0.216 15 R C 0.232 176.510 176.300 -0.038 0.000 2.009 15 R CA 0.131 56.213 56.100 -0.030 0.000 1.664 15 R CB -0.480 29.801 30.300 -0.032 0.000 1.216 15 R HN 0.205 nan 8.270 nan 0.000 0.648 16 R N 0.408 120.886 120.500 -0.037 0.000 2.334 16 R HA 0.065 4.405 4.340 -0.000 0.000 0.216 16 R C 1.837 178.121 176.300 -0.026 0.000 0.905 16 R CA 0.185 56.256 56.100 -0.048 0.000 1.064 16 R CB -0.122 30.137 30.300 -0.069 0.000 1.046 16 R HN 0.203 nan 8.270 nan 0.000 0.508 17 K N 0.969 121.361 120.400 -0.014 0.000 1.987 17 K HA -0.149 4.171 4.320 -0.000 0.000 0.216 17 K C 0.456 177.047 176.600 -0.014 0.000 1.051 17 K CA 1.363 57.645 56.287 -0.007 0.000 0.942 17 K CB -0.415 32.082 32.500 -0.005 0.000 0.722 17 K HN 0.128 nan 8.250 nan 0.000 0.444 18 L N -0.615 120.596 121.223 -0.019 0.000 2.475 18 L HA 0.143 4.483 4.340 -0.000 0.000 0.250 18 L C 1.400 178.253 176.870 -0.029 0.000 1.224 18 L CA 0.227 55.054 54.840 -0.021 0.000 0.821 18 L CB -0.243 41.804 42.059 -0.020 0.000 1.141 18 L HN 0.735 nan 8.230 nan 0.000 0.494 19 Q N -1.001 118.783 119.800 -0.027 0.000 1.850 19 Q HA -0.331 4.009 4.340 -0.000 0.000 0.177 19 Q C 0.908 176.888 176.000 -0.034 0.000 2.930 19 Q CA 2.364 58.148 55.803 -0.032 0.000 0.222 19 Q CB -1.151 27.562 28.738 -0.040 0.000 0.308 19 Q HN 0.901 nan 8.270 nan 0.000 0.372 20 E N 2.792 122.966 120.200 -0.044 0.000 2.506 20 E HA -0.059 4.291 4.350 -0.000 0.000 0.210 20 E C 1.429 178.014 176.600 -0.025 0.000 1.325 20 E CA 0.628 57.002 56.400 -0.044 0.000 1.273 20 E CB -0.430 29.229 29.700 -0.068 0.000 1.276 20 E HN 0.436 nan 8.360 nan 0.000 0.442 21 L N 0.612 121.823 121.223 -0.020 0.000 2.553 21 L HA -0.391 3.949 4.340 -0.000 0.000 0.245 21 L C 1.683 178.550 176.870 -0.005 0.000 1.547 21 L CA 2.792 57.626 54.840 -0.011 0.000 0.787 21 L CB -1.476 40.578 42.059 -0.009 0.000 1.226 21 L HN 0.367 nan 8.230 nan 0.000 0.399 22 G N -1.255 107.545 108.800 -0.001 0.000 2.887 22 G HA2 0.013 3.973 3.960 -0.000 0.000 0.189 22 G HA3 0.013 3.973 3.960 -0.000 0.000 0.189 22 G C 0.661 175.568 174.900 0.012 0.000 1.467 22 G CA 1.835 46.940 45.100 0.007 0.000 0.818 22 G HN 1.613 nan 8.290 nan 0.000 0.641 23 A N -0.291 122.539 122.820 0.017 0.000 1.833 23 A HA 0.044 4.364 4.320 -0.000 0.000 0.244 23 A C 1.023 178.637 177.584 0.049 0.000 1.289 23 A CA 1.357 53.413 52.037 0.032 0.000 0.735 23 A CB -2.096 16.907 19.000 0.005 0.000 1.194 23 A HN 2.038 nan 8.150 nan 0.000 0.272 24 T N -0.091 114.498 114.554 0.057 0.000 2.640 24 T HA 0.609 4.959 4.350 -0.000 0.000 0.316 24 T C 0.481 175.239 174.700 0.096 0.000 1.036 24 T CA 0.637 62.774 62.100 0.062 0.000 1.009 24 T CB 0.697 69.595 68.868 0.051 0.000 1.017 24 T HN 1.948 nan 8.240 nan 0.000 0.530 25 R N -0.308 120.247 120.500 0.091 0.000 3.217 25 R HA 0.452 4.792 4.340 -0.000 0.000 0.261 25 R C -0.884 175.471 176.300 0.091 0.000 1.028 25 R CA -0.755 55.416 56.100 0.119 0.000 0.895 25 R CB -0.115 30.267 30.300 0.137 0.000 1.487 25 R HN 0.562 nan 8.270 nan 0.000 0.419 26 L N -0.779 120.501 121.223 0.094 0.000 2.664 26 L HA 0.340 4.680 4.340 -0.000 0.000 0.198 26 L C 1.193 178.115 176.870 0.086 0.000 1.057 26 L CA 1.379 56.266 54.840 0.079 0.000 0.871 26 L CB -0.404 41.698 42.059 0.072 0.000 1.364 26 L HN 0.736 nan 8.230 nan 0.000 0.483 27 V N -1.963 118.005 119.914 0.089 0.000 0.686 27 V HA -0.300 3.820 4.120 -0.000 0.000 0.092 27 V C 0.148 176.316 176.094 0.122 0.000 0.853 27 V CA 0.482 62.842 62.300 0.100 0.000 3.113 27 V CB -1.520 30.366 31.823 0.105 0.000 0.234 27 V HN 0.188 nan 8.190 nan 0.000 0.170 28 V N -0.539 119.474 119.914 0.166 0.000 3.218 28 V HA 0.112 4.232 4.120 -0.000 0.000 0.464 28 V C -0.862 175.387 176.094 0.258 0.000 0.682 28 V CA 0.505 62.936 62.300 0.217 0.000 2.004 28 V CB 0.036 31.957 31.823 0.164 0.000 2.469 28 V HN 1.849 nan 8.190 nan 0.000 0.496 29 H N 4.170 123.330 119.070 0.149 0.000 2.866 29 H HA 0.578 5.134 4.556 -0.000 0.000 0.287 29 H C 0.880 176.220 175.328 0.020 0.000 1.106 29 H CA -0.272 55.777 56.048 0.002 0.000 1.396 29 H CB 0.842 30.435 29.762 -0.282 0.000 1.469 29 H HN 0.558 nan 8.280 nan 0.000 0.500 30 R N 1.699 122.099 120.500 -0.167 0.000 2.196 30 R HA -0.160 4.180 4.340 -0.000 0.000 0.227 30 R C 0.377 176.581 176.300 -0.159 0.000 1.108 30 R CA 1.724 57.759 56.100 -0.109 0.000 0.884 30 R CB -0.733 29.531 30.300 -0.060 0.000 0.839 30 R HN 0.768 nan 8.270 nan 0.000 0.431 31 T N -0.856 113.538 114.554 -0.266 0.000 0.541 31 T HA -0.162 4.188 4.350 -0.000 0.000 0.774 31 T C -2.247 172.406 174.700 -0.077 0.000 0.992 31 T CA 0.736 62.736 62.100 -0.168 0.000 4.077 31 T CB -0.121 68.665 68.868 -0.138 0.000 2.303 31 T HN 0.238 nan 8.240 nan 0.000 0.398 32 P HA 0.303 nan 4.420 nan 0.000 0.259 32 P C 1.467 178.714 177.300 -0.088 0.000 1.233 32 P CA 0.089 63.155 63.100 -0.058 0.000 0.827 32 P CB 0.239 31.907 31.700 -0.052 0.000 1.154 33 R N -0.892 119.538 120.500 -0.116 0.000 2.210 33 R HA 0.148 4.488 4.340 -0.000 0.000 0.203 33 R C 0.040 175.867 176.300 -0.788 0.000 1.010 33 R CA 0.832 56.715 56.100 -0.360 0.000 1.008 33 R CB -0.041 30.099 30.300 -0.268 0.000 0.923 33 R HN 0.415 nan 8.270 nan 0.000 0.469 34 H N -2.156 116.970 119.070 0.093 0.000 2.990 34 H HA 0.161 4.717 4.556 -0.000 0.000 0.336 34 H C 1.088 176.530 175.328 0.190 0.000 1.306 34 H CA -0.743 55.411 56.048 0.177 0.000 1.118 34 H CB 1.188 31.146 29.762 0.327 0.000 1.856 34 H HN -0.266 nan 8.280 nan 0.000 0.538 35 I N -1.886 118.900 120.570 0.360 0.000 2.594 35 I HA 0.226 4.396 4.170 -0.000 0.000 0.237 35 I C -0.314 176.025 176.117 0.370 0.000 1.071 35 I CA 0.514 61.964 61.300 0.250 0.000 1.427 35 I CB -0.675 37.413 38.000 0.147 0.000 1.218 35 I HN 0.676 nan 8.210 nan 0.000 0.444 36 Y N 0.612 120.985 120.300 0.122 0.000 2.594 36 Y HA 0.070 4.620 4.550 -0.000 0.000 0.026 36 Y C 0.431 176.386 175.900 0.092 0.000 1.795 36 Y CA 0.387 58.556 58.100 0.115 0.000 1.356 36 Y CB -1.105 37.458 38.460 0.172 0.000 2.007 36 Y HN 0.652 nan 8.280 nan 0.000 0.267 37 A N 2.997 125.874 122.820 0.093 0.000 3.044 37 A HA 0.812 5.132 4.320 -0.000 0.000 0.200 37 A C 0.361 177.990 177.584 0.074 0.000 1.557 37 A CA 0.899 52.984 52.037 0.080 0.000 1.647 37 A CB 0.393 19.413 19.000 0.033 0.000 1.580 37 A HN 1.566 nan 8.150 nan 0.000 0.503 38 Q N -2.339 117.481 119.800 0.034 0.000 1.900 38 Q HA 0.087 4.427 4.340 -0.000 0.000 0.048 38 Q C -1.744 174.283 176.000 0.044 0.000 1.340 38 Q CA 0.224 56.045 55.803 0.031 0.000 0.202 38 Q CB -1.189 27.570 28.738 0.036 0.000 4.630 38 Q HN 1.319 nan 8.270 nan 0.000 0.299 39 V N 1.739 121.674 119.914 0.036 0.000 3.012 39 V HA 0.864 4.984 4.120 -0.000 0.000 0.307 39 V C -0.589 175.526 176.094 0.036 0.000 1.166 39 V CA -0.248 62.076 62.300 0.040 0.000 0.974 39 V CB 1.834 33.676 31.823 0.032 0.000 1.040 39 V HN 0.979 nan 8.190 nan 0.000 0.428 40 I N 1.296 121.890 120.570 0.040 0.000 2.656 40 I HA 0.915 5.085 4.170 -0.000 0.000 0.292 40 I C 0.103 176.240 176.117 0.033 0.000 1.144 40 I CA -0.853 60.467 61.300 0.033 0.000 1.038 40 I CB 1.310 39.329 38.000 0.032 0.000 1.244 40 I HN 0.796 nan 8.210 nan 0.000 0.420 41 A N 7.915 130.751 122.820 0.026 0.000 2.482 41 A HA 0.405 4.725 4.320 -0.000 0.000 0.249 41 A C -1.489 176.110 177.584 0.024 0.000 1.114 41 A CA -0.136 51.915 52.037 0.024 0.000 0.797 41 A CB -1.190 17.821 19.000 0.017 0.000 1.067 41 A HN 0.790 nan 8.150 nan 0.000 0.514 42 P HA -0.192 nan 4.420 nan 0.000 0.219 42 P C 0.487 177.796 177.300 0.016 0.000 0.910 42 P CA 2.098 65.209 63.100 0.018 0.000 1.033 42 P CB 0.085 31.791 31.700 0.011 0.000 0.630 43 N N -1.972 116.734 118.700 0.010 0.000 2.460 43 N HA 0.094 4.834 4.740 -0.000 0.000 0.193 43 N C 1.951 177.465 175.510 0.008 0.000 1.080 43 N CA 0.787 53.842 53.050 0.009 0.000 0.869 43 N CB -0.846 37.644 38.487 0.005 0.000 1.201 43 N HN 0.203 nan 8.380 nan 0.000 0.457 44 G N -0.278 108.526 108.800 0.007 0.000 2.649 44 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.220 44 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.220 44 G C 0.336 175.240 174.900 0.007 0.000 1.189 44 G CA 0.991 46.094 45.100 0.006 0.000 0.777 44 G HN 0.311 nan 8.290 nan 0.000 0.602 45 S N 0.380 116.085 115.700 0.009 0.000 2.653 45 S HA 0.347 4.817 4.470 -0.000 0.000 0.272 45 S C 0.543 175.150 174.600 0.013 0.000 1.221 45 S CA -0.614 57.592 58.200 0.010 0.000 1.149 45 S CB 1.611 64.816 63.200 0.009 0.000 1.029 45 S HN 0.306 nan 8.310 nan 0.000 0.481 46 E N 1.851 122.059 120.200 0.012 0.000 2.204 46 E HA -0.115 4.235 4.350 -0.000 0.000 0.194 46 E C 2.472 179.081 176.600 0.015 0.000 0.989 46 E CA 0.989 57.398 56.400 0.015 0.000 0.824 46 E CB -0.861 28.847 29.700 0.013 0.000 0.756 46 E HN 0.656 nan 8.360 nan 0.000 0.477 47 V N 0.424 120.345 119.914 0.011 0.000 2.265 47 V HA -0.323 3.797 4.120 -0.000 0.000 0.259 47 V C 1.839 177.939 176.094 0.010 0.000 1.084 47 V CA 1.579 63.884 62.300 0.009 0.000 1.076 47 V CB -1.343 30.484 31.823 0.007 0.000 0.680 47 V HN 0.217 nan 8.190 nan 0.000 0.452 48 L N -0.097 121.133 121.223 0.012 0.000 2.424 48 L HA 0.366 4.706 4.340 -0.000 0.000 0.274 48 L C 0.242 177.120 176.870 0.012 0.000 1.284 48 L CA 1.326 56.173 54.840 0.012 0.000 0.819 48 L CB 0.809 42.876 42.059 0.015 0.000 1.081 48 L HN 0.399 nan 8.230 nan 0.000 0.577 49 V N -0.565 119.355 119.914 0.010 0.000 3.047 49 V HA 0.493 4.613 4.120 -0.000 0.000 0.266 49 V C -0.644 175.451 176.094 0.002 0.000 1.900 49 V CA -0.072 62.233 62.300 0.009 0.000 0.937 49 V CB 1.327 33.153 31.823 0.005 0.000 1.366 49 V HN 1.039 nan 8.190 nan 0.000 0.442 50 A N 1.850 124.669 122.820 -0.002 0.000 2.611 50 A HA 1.124 5.444 4.320 -0.000 0.000 0.208 50 A C 0.324 177.894 177.584 -0.024 0.000 1.958 50 A CA 0.475 52.507 52.037 -0.008 0.000 1.718 50 A CB 0.569 19.567 19.000 -0.003 0.000 1.357 50 A HN 2.666 nan 8.150 nan 0.000 0.428 51 A N -2.135 120.664 122.820 -0.035 0.000 2.586 51 A HA 0.638 4.958 4.320 -0.000 0.000 0.291 51 A C 0.090 177.616 177.584 -0.096 0.000 1.062 51 A CA 0.575 52.572 52.037 -0.066 0.000 0.666 51 A CB 0.167 19.139 19.000 -0.047 0.000 1.281 51 A HN 1.674 nan 8.150 nan 0.000 0.421 52 S N -0.852 114.745 115.700 -0.172 0.000 3.316 52 S HA 0.236 4.706 4.470 -0.000 0.000 0.174 52 S C 1.530 176.052 174.600 -0.130 0.000 0.734 52 S CA 1.300 59.361 58.200 -0.232 0.000 0.861 52 S CB -0.490 62.313 63.200 -0.662 0.000 1.009 52 S HN 1.797 nan 8.310 nan 0.000 0.728 53 T N 0.178 114.635 114.554 -0.162 0.000 3.033 53 T HA 0.177 4.527 4.350 -0.000 0.000 0.248 53 T C 1.333 176.013 174.700 -0.032 0.000 1.040 53 T CA 1.147 63.230 62.100 -0.029 0.000 1.133 53 T CB -1.054 67.841 68.868 0.044 0.000 0.895 53 T HN 1.516 nan 8.240 nan 0.000 0.465 54 V N 1.313 121.181 119.914 -0.077 0.000 3.919 54 V HA -0.442 3.678 4.120 -0.000 0.000 0.203 54 V C 1.110 177.192 176.094 -0.020 0.000 0.540 54 V CA 2.006 64.276 62.300 -0.050 0.000 0.950 54 V CB -3.389 28.410 31.823 -0.040 0.000 1.024 54 V HN 0.962 nan 8.190 nan 0.000 1.096 55 E N -1.166 119.031 120.200 -0.005 0.000 3.549 55 E HA -0.451 3.899 4.350 -0.000 0.000 0.447 55 E C 0.920 177.526 176.600 0.010 0.000 1.471 55 E CA 2.046 58.457 56.400 0.018 0.000 1.397 55 E CB -1.036 28.675 29.700 0.019 0.000 1.307 55 E HN 0.712 nan 8.360 nan 0.000 0.346 56 K N 2.451 122.850 120.400 -0.001 0.000 2.473 56 K HA 0.091 4.411 4.320 -0.000 0.000 0.277 56 K C 0.051 176.646 176.600 -0.009 0.000 1.052 56 K CA 1.131 57.412 56.287 -0.010 0.000 1.114 56 K CB 0.770 33.262 32.500 -0.012 0.000 0.869 56 K HN 0.535 nan 8.250 nan 0.000 0.481 57 A N 4.352 127.162 122.820 -0.016 0.000 2.644 57 A HA 0.173 4.493 4.320 -0.000 0.000 0.193 57 A C 1.038 178.606 177.584 -0.027 0.000 1.464 57 A CA 0.143 52.176 52.037 -0.006 0.000 1.095 57 A CB 0.199 19.216 19.000 0.027 0.000 1.405 57 A HN 0.729 nan 8.150 nan 0.000 0.558 58 I N -4.984 115.545 120.570 -0.068 0.000 4.505 58 I HA 0.527 4.697 4.170 -0.000 0.000 0.294 58 I C 1.670 177.739 176.117 -0.080 0.000 1.144 58 I CA 0.557 61.805 61.300 -0.087 0.000 1.325 58 I CB 0.097 38.003 38.000 -0.157 0.000 1.663 58 I HN 0.006 nan 8.210 nan 0.000 0.454 59 A N 2.252 125.017 122.820 -0.091 0.000 2.134 59 A HA 0.265 4.585 4.320 -0.000 0.000 0.223 59 A C 1.535 179.093 177.584 -0.044 0.000 1.738 59 A CA 1.176 53.173 52.037 -0.066 0.000 0.722 59 A CB -0.217 18.738 19.000 -0.075 0.000 1.346 59 A HN 0.590 nan 8.150 nan 0.000 0.557 60 E N -1.605 118.571 120.200 -0.040 0.000 2.835 60 E HA 0.233 4.583 4.350 -0.000 0.000 0.183 60 E C -0.273 176.318 176.600 -0.014 0.000 0.934 60 E CA -0.067 56.320 56.400 -0.023 0.000 1.324 60 E CB 0.087 29.778 29.700 -0.015 0.000 1.038 60 E HN 0.509 nan 8.360 nan 0.000 0.481 61 Q N 0.972 120.758 119.800 -0.023 0.000 1.985 61 Q HA 0.224 4.564 4.340 -0.000 0.000 0.199 61 Q C -0.013 175.990 176.000 0.004 0.000 0.776 61 Q CA -0.274 55.528 55.803 -0.001 0.000 0.988 61 Q CB 1.297 30.037 28.738 0.003 0.000 1.224 61 Q HN 0.209 nan 8.270 nan 0.000 0.432 62 L N 1.630 122.839 121.223 -0.023 0.000 3.717 62 L HA -0.183 4.157 4.340 -0.000 0.000 0.411 62 L C -0.283 176.510 176.870 -0.129 0.000 1.233 62 L CA 1.056 55.891 54.840 -0.008 0.000 0.917 62 L CB -1.467 40.648 42.059 0.094 0.000 1.902 62 L HN 0.384 nan 8.230 nan 0.000 0.894 63 K N 1.339 121.594 120.400 -0.242 0.000 2.392 63 K HA 0.032 4.352 4.320 -0.000 0.000 0.259 63 K C -0.678 175.537 176.600 -0.640 0.000 1.141 63 K CA 1.406 57.501 56.287 -0.320 0.000 1.208 63 K CB -0.168 32.163 32.500 -0.280 0.000 0.786 63 K HN 0.469 nan 8.250 nan 0.000 0.498 64 Y N 0.519 120.824 120.300 0.009 0.000 2.750 64 Y HA 0.140 4.690 4.550 0.000 0.000 0.335 64 Y C 0.092 175.994 175.900 0.004 0.000 1.252 64 Y CA -1.134 56.970 58.100 0.006 0.000 1.064 64 Y CB 1.725 40.189 38.460 0.007 0.000 1.321 64 Y HN 0.415 nan 8.280 nan 0.000 0.451 65 T N 1.453 116.140 114.554 0.222 0.000 3.945 65 T HA 0.476 4.826 4.350 -0.000 0.000 0.306 65 T C 0.528 175.271 174.700 0.072 0.000 1.475 65 T CA 0.951 63.114 62.100 0.106 0.000 1.177 65 T CB -1.392 67.523 68.868 0.078 0.000 1.272 65 T HN 1.201 nan 8.240 nan 0.000 0.930 66 G N 4.458 113.299 108.800 0.068 0.000 2.554 66 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.253 66 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.253 66 G C -0.006 174.908 174.900 0.023 0.000 1.172 66 G CA 0.096 45.214 45.100 0.030 0.000 0.950 66 G HN 0.741 nan 8.290 nan 0.000 0.557 67 N N 0.374 119.071 118.700 -0.004 0.000 2.381 67 N HA 0.352 5.092 4.740 -0.000 0.000 0.257 67 N C -0.032 175.465 175.510 -0.022 0.000 1.409 67 N CA -0.033 53.008 53.050 -0.015 0.000 0.836 67 N CB 0.917 39.380 38.487 -0.040 0.000 1.384 67 N HN 0.635 nan 8.380 nan 0.000 0.490 68 K N 0.588 120.973 120.400 -0.024 0.000 2.181 68 K HA 0.117 4.437 4.320 -0.000 0.000 0.239 68 K C 0.712 177.290 176.600 -0.036 0.000 1.073 68 K CA -0.220 56.051 56.287 -0.028 0.000 0.839 68 K CB 0.392 32.876 32.500 -0.026 0.000 1.116 68 K HN -0.111 nan 8.250 nan 0.000 0.518 69 D N 0.480 120.859 120.400 -0.035 0.000 2.182 69 D HA -0.277 4.363 4.640 -0.000 0.000 0.193 69 D C 1.898 178.162 176.300 -0.060 0.000 0.999 69 D CA 2.276 56.251 54.000 -0.041 0.000 0.850 69 D CB -0.801 39.976 40.800 -0.040 0.000 0.994 69 D HN 0.549 nan 8.370 nan 0.000 0.450 70 A N 0.987 123.765 122.820 -0.069 0.000 1.985 70 A HA -0.250 4.070 4.320 -0.000 0.000 0.223 70 A C 2.294 179.783 177.584 -0.159 0.000 1.189 70 A CA 3.379 55.356 52.037 -0.100 0.000 0.658 70 A CB -0.904 18.040 19.000 -0.093 0.000 0.820 70 A HN 0.333 nan 8.150 nan 0.000 0.464 71 A N -0.858 121.872 122.820 -0.150 0.000 1.898 71 A HA 0.314 4.634 4.320 -0.000 0.000 0.214 71 A C 2.506 180.020 177.584 -0.118 0.000 1.183 71 A CA 1.739 53.659 52.037 -0.195 0.000 0.622 71 A CB -0.963 17.971 19.000 -0.109 0.000 0.824 71 A HN 1.154 nan 8.150 nan 0.000 0.444 72 A N 0.210 122.993 122.820 -0.062 0.000 1.902 72 A HA 0.125 4.445 4.320 -0.000 0.000 0.217 72 A C 2.501 180.064 177.584 -0.035 0.000 1.181 72 A CA 2.153 54.176 52.037 -0.023 0.000 0.623 72 A CB -1.106 17.890 19.000 -0.007 0.000 0.818 72 A HN 1.065 nan 8.150 nan 0.000 0.443 73 A N -0.017 122.768 122.820 -0.059 0.000 1.869 73 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 73 A C 2.274 179.825 177.584 -0.055 0.000 1.203 73 A CA 2.911 54.916 52.037 -0.055 0.000 0.638 73 A CB -1.410 17.549 19.000 -0.068 0.000 0.831 73 A HN 1.158 nan 8.150 nan 0.000 0.450 74 V N -1.983 117.874 119.914 -0.095 0.000 3.041 74 V HA 0.121 4.241 4.120 -0.000 0.000 0.260 74 V C 2.308 178.382 176.094 -0.034 0.000 1.105 74 V CA 1.313 63.568 62.300 -0.074 0.000 1.125 74 V CB -1.746 30.002 31.823 -0.124 0.000 0.730 74 V HN 0.488 nan 8.190 nan 0.000 0.479 75 G N 1.264 110.044 108.800 -0.033 0.000 2.499 75 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.221 75 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.221 75 G C 1.459 176.368 174.900 0.016 0.000 1.109 75 G CA 1.394 46.499 45.100 0.009 0.000 0.749 75 G HN 0.667 nan 8.290 nan 0.000 0.568 76 K N 1.179 121.583 120.400 0.007 0.000 1.991 76 K HA 0.360 4.680 4.320 -0.000 0.000 0.208 76 K C 2.655 179.258 176.600 0.005 0.000 1.038 76 K CA 1.675 57.969 56.287 0.011 0.000 0.943 76 K CB -1.248 31.258 32.500 0.009 0.000 0.736 76 K HN 0.156 nan 8.250 nan 0.000 0.440 77 A N 1.205 124.024 122.820 -0.002 0.000 1.942 77 A HA -0.313 4.007 4.320 -0.000 0.000 0.227 77 A C 2.327 179.913 177.584 0.004 0.000 1.445 77 A CA 3.397 55.433 52.037 -0.001 0.000 0.704 77 A CB -1.619 17.381 19.000 0.001 0.000 0.841 77 A HN 0.317 nan 8.150 nan 0.000 0.495 78 V N -0.624 119.297 119.914 0.011 0.000 2.265 78 V HA -0.418 3.702 4.120 -0.000 0.000 0.260 78 V C 2.733 178.828 176.094 0.001 0.000 1.084 78 V CA 3.162 65.468 62.300 0.009 0.000 1.086 78 V CB -2.028 29.799 31.823 0.006 0.000 0.704 78 V HN 0.909 nan 8.190 nan 0.000 0.457 79 A N -0.264 122.556 122.820 0.000 0.000 2.037 79 A HA -0.255 4.065 4.320 -0.000 0.000 0.200 79 A C 2.207 179.787 177.584 -0.007 0.000 1.230 79 A CA 1.876 53.912 52.037 -0.002 0.000 0.695 79 A CB -0.924 18.078 19.000 0.004 0.000 0.883 79 A HN 0.532 nan 8.150 nan 0.000 0.502 80 E N -0.167 120.025 120.200 -0.013 0.000 2.068 80 E HA -0.270 4.080 4.350 -0.000 0.000 0.207 80 E C 2.189 178.779 176.600 -0.017 0.000 1.032 80 E CA 1.844 58.230 56.400 -0.023 0.000 0.839 80 E CB -0.483 29.195 29.700 -0.038 0.000 0.758 80 E HN 0.486 nan 8.360 nan 0.000 0.457 81 R N -0.349 120.143 120.500 -0.012 0.000 2.224 81 R HA -0.291 4.049 4.340 -0.000 0.000 0.255 81 R C 2.253 178.549 176.300 -0.006 0.000 1.130 81 R CA 2.360 58.456 56.100 -0.007 0.000 0.957 81 R CB -0.424 29.876 30.300 0.000 0.000 0.907 81 R HN 0.272 nan 8.270 nan 0.000 0.446 82 A N 0.592 123.410 122.820 -0.005 0.000 1.878 82 A HA 0.114 4.434 4.320 -0.000 0.000 0.215 82 A C 1.113 178.693 177.584 -0.007 0.000 1.310 82 A CA -0.086 51.948 52.037 -0.005 0.000 0.612 82 A CB -0.261 18.737 19.000 -0.003 0.000 0.989 82 A HN 0.171 nan 8.150 nan 0.000 0.472 83 L N 2.061 123.280 121.223 -0.007 0.000 2.652 83 L HA 0.012 4.352 4.340 -0.000 0.000 0.284 83 L C 1.155 178.018 176.870 -0.011 0.000 1.204 83 L CA -0.063 54.773 54.840 -0.007 0.000 1.105 83 L CB 0.131 42.188 42.059 -0.003 0.000 1.393 83 L HN 0.663 nan 8.230 nan 0.000 0.452 84 E N 1.585 121.778 120.200 -0.012 0.000 2.498 84 E HA -0.044 4.306 4.350 -0.000 0.000 0.203 84 E C 0.995 177.587 176.600 -0.014 0.000 1.013 84 E CA 0.018 56.408 56.400 -0.016 0.000 0.927 84 E CB 0.263 29.953 29.700 -0.016 0.000 1.012 84 E HN 0.311 nan 8.360 nan 0.000 0.482 85 K N 0.842 121.236 120.400 -0.009 0.000 2.362 85 K HA 0.097 4.417 4.320 -0.000 0.000 0.200 85 K C 1.480 178.077 176.600 -0.005 0.000 1.046 85 K CA 1.060 57.344 56.287 -0.005 0.000 0.952 85 K CB -0.163 32.336 32.500 -0.002 0.000 0.753 85 K HN 0.286 nan 8.250 nan 0.000 0.466 86 G N 0.641 109.437 108.800 -0.007 0.000 2.756 86 G HA2 0.171 4.131 3.960 -0.000 0.000 0.203 86 G HA3 0.171 4.131 3.960 -0.000 0.000 0.203 86 G C 1.076 175.964 174.900 -0.020 0.000 2.015 86 G CA 0.353 45.449 45.100 -0.006 0.000 0.835 86 G HN 0.232 nan 8.290 nan 0.000 0.648 87 I N -0.403 120.144 120.570 -0.038 0.000 4.793 87 I HA -0.454 3.716 4.170 -0.000 0.000 0.044 87 I C 1.711 177.787 176.117 -0.068 0.000 0.631 87 I CA 3.516 64.774 61.300 -0.070 0.000 0.536 87 I CB -0.795 37.166 38.000 -0.064 0.000 0.530 87 I HN 0.444 nan 8.210 nan 0.000 0.155 88 K N 0.066 120.440 120.400 -0.044 0.000 2.379 88 K HA 0.017 4.337 4.320 -0.000 0.000 0.194 88 K C 1.349 177.942 176.600 -0.011 0.000 1.031 88 K CA 0.943 57.212 56.287 -0.031 0.000 1.037 88 K CB -0.076 32.409 32.500 -0.025 0.000 0.824 88 K HN 0.677 nan 8.250 nan 0.000 0.516 89 D N 0.403 120.799 120.400 -0.007 0.000 2.351 89 D HA -0.061 4.579 4.640 -0.000 0.000 0.216 89 D C -0.250 176.061 176.300 0.018 0.000 0.968 89 D CA 0.599 54.603 54.000 0.006 0.000 0.899 89 D CB 0.113 40.917 40.800 0.007 0.000 0.907 89 D HN -0.053 nan 8.370 nan 0.000 0.514 90 V N -1.128 118.789 119.914 0.005 0.000 3.718 90 V HA -0.233 3.887 4.120 -0.000 0.000 0.530 90 V C 0.149 176.287 176.094 0.074 0.000 0.682 90 V CA 0.575 62.888 62.300 0.023 0.000 2.090 90 V CB -0.805 31.054 31.823 0.060 0.000 2.494 90 V HN 0.216 nan 8.190 nan 0.000 0.517 91 S N 0.787 116.570 115.700 0.138 0.000 2.727 91 S HA 0.925 5.395 4.470 -0.000 0.000 0.278 91 S C -1.250 173.620 174.600 0.450 0.000 1.186 91 S CA -0.543 57.784 58.200 0.212 0.000 0.836 91 S CB 2.143 65.418 63.200 0.124 0.000 1.186 91 S HN 1.044 nan 8.310 nan 0.000 0.499 92 F N 2.078 122.139 119.950 0.184 0.000 2.613 92 F HA 0.425 4.952 4.527 -0.000 0.000 0.310 92 F C -1.514 174.357 175.800 0.118 0.000 1.085 92 F CA -0.808 57.304 58.000 0.187 0.000 0.945 92 F CB 1.546 40.581 39.000 0.059 0.000 1.298 92 F HN 0.628 nan 8.300 nan 0.000 0.455 93 D N 3.226 123.453 120.400 -0.288 0.000 2.347 93 D HA 0.156 4.796 4.640 -0.000 0.000 0.235 93 D C -0.132 176.156 176.300 -0.020 0.000 1.149 93 D CA -0.540 53.384 54.000 -0.127 0.000 0.850 93 D CB 1.020 41.716 40.800 -0.174 0.000 1.061 93 D HN 0.568 nan 8.370 nan 0.000 0.487 94 R N 2.050 122.594 120.500 0.073 0.000 2.484 94 R HA -0.009 4.331 4.340 -0.000 0.000 0.293 94 R C 0.944 177.268 176.300 0.040 0.000 1.023 94 R CA -0.106 56.041 56.100 0.078 0.000 1.037 94 R CB 0.444 30.788 30.300 0.073 0.000 0.951 94 R HN 0.420 nan 8.270 nan 0.000 0.418 95 S N 3.297 119.005 115.700 0.014 0.000 2.528 95 S HA -0.091 4.379 4.470 -0.000 0.000 0.244 95 S C 1.451 176.079 174.600 0.046 0.000 0.982 95 S CA 1.149 59.349 58.200 0.001 0.000 0.953 95 S CB -0.563 62.612 63.200 -0.042 0.000 0.754 95 S HN 1.021 nan 8.310 nan 0.000 0.529 96 G N 0.505 109.332 108.800 0.046 0.000 2.752 96 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.349 96 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.349 96 G C 0.488 175.421 174.900 0.056 0.000 1.181 96 G CA 1.122 46.274 45.100 0.087 0.000 0.949 96 G HN 0.544 nan 8.290 nan 0.000 0.562 97 F N -0.444 119.543 119.950 0.062 0.000 2.283 97 F HA 0.525 5.052 4.527 -0.000 0.000 0.190 97 F C 1.460 177.306 175.800 0.077 0.000 1.255 97 F CA 0.343 58.376 58.000 0.055 0.000 1.215 97 F CB -0.185 38.837 39.000 0.036 0.000 1.703 97 F HN 0.389 nan 8.300 nan 0.000 0.386 98 Q N 0.117 120.192 119.800 0.458 0.000 2.722 98 Q HA -0.068 4.272 4.340 -0.000 0.000 0.214 98 Q C -1.246 174.945 176.000 0.319 0.000 1.109 98 Q CA 0.324 56.323 55.803 0.327 0.000 1.066 98 Q CB 0.294 29.165 28.738 0.221 0.000 1.290 98 Q HN 0.474 nan 8.270 nan 0.000 0.620 99 Y N 1.895 122.276 120.300 0.135 0.000 2.470 99 Y HA 0.286 4.836 4.550 -0.000 0.000 0.352 99 Y C -1.285 174.689 175.900 0.123 0.000 0.967 99 Y CA -0.367 57.791 58.100 0.097 0.000 1.121 99 Y CB -0.234 38.262 38.460 0.060 0.000 1.149 99 Y HN 0.513 nan 8.280 nan 0.000 0.641 100 H N -0.082 118.914 119.070 -0.124 0.000 2.946 100 H HA 0.432 4.988 4.556 -0.000 0.000 0.365 100 H C 1.072 176.307 175.328 -0.154 0.000 1.197 100 H CA 0.235 56.167 56.048 -0.193 0.000 1.131 100 H CB 2.192 31.904 29.762 -0.083 0.000 1.849 100 H HN 0.574 nan 8.280 nan 0.000 0.555 101 G N 2.410 111.026 108.800 -0.306 0.000 3.023 101 G HA2 -0.483 3.477 3.960 -0.000 0.000 0.311 101 G HA3 -0.483 3.477 3.960 -0.000 0.000 0.311 101 G C 1.480 176.337 174.900 -0.072 0.000 1.098 101 G CA 1.704 46.724 45.100 -0.134 0.000 1.027 101 G HN 0.740 nan 8.290 nan 0.000 0.991 102 R N 0.047 120.545 120.500 -0.003 0.000 2.165 102 R HA -0.171 4.169 4.340 -0.000 0.000 0.254 102 R C 2.775 179.079 176.300 0.008 0.000 1.153 102 R CA 2.900 59.003 56.100 0.004 0.000 0.971 102 R CB -0.358 29.955 30.300 0.021 0.000 0.878 102 R HN 0.643 nan 8.270 nan 0.000 0.449 103 V N -3.330 116.594 119.914 0.016 0.000 2.795 103 V HA -0.027 4.093 4.120 -0.000 0.000 0.243 103 V C 2.174 178.266 176.094 -0.002 0.000 1.069 103 V CA 0.936 63.265 62.300 0.049 0.000 1.089 103 V CB -0.692 31.211 31.823 0.133 0.000 0.756 103 V HN 0.274 nan 8.190 nan 0.000 0.471 104 Q N 1.124 120.827 119.800 -0.161 0.000 2.082 104 Q HA -0.300 4.040 4.340 -0.000 0.000 0.211 104 Q C 2.212 178.130 176.000 -0.136 0.000 1.002 104 Q CA 3.039 58.650 55.803 -0.320 0.000 0.868 104 Q CB -0.344 28.111 28.738 -0.472 0.000 0.931 104 Q HN 0.729 nan 8.270 nan 0.000 0.414 105 A N 0.624 123.385 122.820 -0.099 0.000 1.930 105 A HA -0.092 4.228 4.320 -0.000 0.000 0.215 105 A C 1.970 179.542 177.584 -0.019 0.000 1.176 105 A CA 0.792 52.795 52.037 -0.057 0.000 0.632 105 A CB -0.708 18.256 19.000 -0.060 0.000 0.819 105 A HN 0.552 nan 8.150 nan 0.000 0.445 106 L N 0.170 121.389 121.223 -0.006 0.000 2.064 106 L HA -0.260 4.080 4.340 -0.000 0.000 0.216 106 L C 2.428 179.320 176.870 0.037 0.000 1.077 106 L CA 2.782 57.633 54.840 0.019 0.000 0.766 106 L CB -1.445 40.639 42.059 0.040 0.000 0.890 106 L HN 0.412 nan 8.230 nan 0.000 0.435 107 A N 1.225 124.079 122.820 0.057 0.000 1.829 107 A HA -0.251 4.069 4.320 -0.000 0.000 0.216 107 A C 1.401 179.038 177.584 0.088 0.000 1.207 107 A CA 1.658 53.750 52.037 0.092 0.000 0.622 107 A CB -1.299 17.794 19.000 0.156 0.000 0.846 107 A HN 0.677 nan 8.150 nan 0.000 0.447 108 D N -0.043 120.400 120.400 0.072 0.000 2.488 108 D HA 0.329 4.969 4.640 -0.000 0.000 0.260 108 D C 0.577 176.896 176.300 0.031 0.000 1.273 108 D CA 0.700 54.739 54.000 0.065 0.000 0.912 108 D CB -0.211 40.618 40.800 0.049 0.000 0.982 108 D HN 0.347 nan 8.370 nan 0.000 0.492 109 A N -0.555 122.279 122.820 0.024 0.000 2.390 109 A HA 0.628 4.948 4.320 -0.000 0.000 0.232 109 A C 1.785 179.368 177.584 -0.001 0.000 1.233 109 A CA 0.183 52.223 52.037 0.004 0.000 0.907 109 A CB 0.338 19.335 19.000 -0.004 0.000 0.967 109 A HN 0.352 nan 8.150 nan 0.000 0.512 110 A N -0.581 122.243 122.820 0.006 0.000 2.358 110 A HA 0.267 4.587 4.320 -0.000 0.000 0.223 110 A C 1.790 179.326 177.584 -0.080 0.000 1.218 110 A CA 0.022 52.039 52.037 -0.034 0.000 0.942 110 A CB 0.072 19.057 19.000 -0.025 0.000 1.005 110 A HN 0.337 nan 8.150 nan 0.000 0.514 111 R N 0.692 121.184 120.500 -0.014 0.000 2.223 111 R HA 0.074 4.414 4.340 -0.000 0.000 0.198 111 R C 0.077 176.370 176.300 -0.012 0.000 0.984 111 R CA 0.654 56.746 56.100 -0.013 0.000 1.018 111 R CB 0.175 30.548 30.300 0.123 0.000 0.945 111 R HN 0.766 nan 8.270 nan 0.000 0.479 112 E N 0.520 120.716 120.200 -0.007 0.000 2.191 112 E HA 0.474 4.824 4.350 -0.000 0.000 0.278 112 E C -0.378 176.208 176.600 -0.023 0.000 0.972 112 E CA -0.382 56.011 56.400 -0.012 0.000 0.804 112 E CB 1.471 31.168 29.700 -0.005 0.000 1.110 112 E HN 0.081 nan 8.360 nan 0.000 0.394 113 A N 2.273 125.078 122.820 -0.026 0.000 2.846 113 A HA -0.011 4.309 4.320 -0.000 0.000 0.287 113 A C 0.716 178.275 177.584 -0.042 0.000 1.469 113 A CA 1.006 53.027 52.037 -0.028 0.000 0.757 113 A CB -2.178 16.811 19.000 -0.019 0.000 1.033 113 A HN 1.815 nan 8.150 nan 0.000 0.516 114 G N -2.120 106.643 108.800 -0.061 0.000 2.366 114 G HA2 0.461 4.421 3.960 -0.000 0.000 0.190 114 G HA3 0.461 4.421 3.960 -0.000 0.000 0.190 114 G C -0.134 174.680 174.900 -0.143 0.000 1.299 114 G CA -0.346 44.704 45.100 -0.083 0.000 1.056 114 G HN 1.641 nan 8.290 nan 0.000 0.468 115 L N 1.111 122.228 121.223 -0.177 0.000 4.444 115 L HA -0.183 4.157 4.340 -0.000 0.000 0.550 115 L C 1.097 177.699 176.870 -0.447 0.000 1.072 115 L CA 0.913 55.573 54.840 -0.301 0.000 0.526 115 L CB -0.105 41.735 42.059 -0.364 0.000 0.633 115 L HN 0.605 nan 8.230 nan 0.000 1.083 116 Q N 2.315 121.896 119.800 -0.366 0.000 2.212 116 Q HA 0.618 4.958 4.340 -0.000 0.000 0.238 116 Q C -0.859 174.889 176.000 -0.421 0.000 0.955 116 Q CA -0.625 54.996 55.803 -0.303 0.000 0.906 116 Q CB 1.644 30.317 28.738 -0.108 0.000 1.215 116 Q HN 0.320 nan 8.270 nan 0.000 0.478 117 F N 0.000 119.980 119.950 0.050 0.000 2.286 117 F HA 0.000 4.527 4.527 0.000 0.000 0.279 117 F CA 0.000 58.052 58.000 0.086 0.000 1.383 117 F CB 0.000 39.057 39.000 0.095 0.000 1.145 117 F HN 0.000 nan 8.300 nan 0.000 0.574