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 1dut_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIIEGDGILD KRSEDAGYDL LAAKEIHLLP GEVKVIPTGV KLMLPKGYWG DATA SEQUENCE LIIGKSSIGS KGLDVLGGVI DEGYRGEIGV IMINVSRKSI TLMERQKIAQ DATA SEQUENCE LIILPCKHEV LEQGKVV 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 0.000 176.255 176.300 -0.075 0.000 1.140 1 M CA 0.000 55.253 55.300 -0.078 0.000 0.988 1 M CB 0.000 32.526 32.600 -0.124 0.000 1.302 2 I N 6.129 126.663 120.570 -0.061 0.000 2.342 2 I HA 0.509 4.679 4.170 -0.000 0.000 0.291 2 I C -0.029 176.048 176.117 -0.065 0.000 1.010 2 I CA -0.349 60.918 61.300 -0.054 0.000 1.308 2 I CB 0.575 38.551 38.000 -0.039 0.000 1.400 2 I HN 0.703 nan 8.210 nan 0.000 0.488 3 I N 2.587 123.116 120.570 -0.068 0.000 3.108 3 I HA 0.665 4.835 4.170 -0.000 0.000 0.312 3 I C -0.502 175.583 176.117 -0.053 0.000 1.095 3 I CA -0.818 60.439 61.300 -0.071 0.000 1.000 3 I CB 2.636 40.579 38.000 -0.095 0.000 1.229 3 I HN 0.460 nan 8.210 nan 0.000 0.454 4 E N 1.630 121.801 120.200 -0.048 0.000 2.316 4 E HA 0.608 4.957 4.350 -0.000 0.000 0.254 4 E C -0.718 175.864 176.600 -0.030 0.000 0.902 4 E CA -0.477 55.901 56.400 -0.037 0.000 0.801 4 E CB 1.620 31.298 29.700 -0.037 0.000 1.270 4 E HN 1.145 nan 8.360 nan 0.000 0.414 5 G N 2.871 111.655 108.800 -0.026 0.000 2.339 5 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.381 5 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.381 5 G C -0.224 174.667 174.900 -0.016 0.000 1.400 5 G CA -0.622 44.467 45.100 -0.018 0.000 1.002 5 G HN 0.466 nan 8.290 nan 0.000 0.633 6 D N -0.181 120.214 120.400 -0.009 0.000 2.305 6 D HA 0.060 4.700 4.640 -0.000 0.000 0.206 6 D C 2.229 178.528 176.300 -0.001 0.000 0.974 6 D CA 1.104 55.101 54.000 -0.005 0.000 0.871 6 D CB 0.192 40.992 40.800 -0.001 0.000 0.947 6 D HN 0.647 nan 8.370 nan 0.000 0.516 7 G N 0.935 109.736 108.800 0.001 0.000 3.061 7 G HA2 0.144 4.104 3.960 -0.000 0.000 0.208 7 G HA3 0.144 4.104 3.960 -0.000 0.000 0.208 7 G C 0.492 175.397 174.900 0.009 0.000 1.175 7 G CA -0.089 45.015 45.100 0.007 0.000 0.812 7 G HN 0.212 nan 8.290 nan 0.000 0.523 8 I N 0.187 120.757 120.570 -0.000 0.000 2.533 8 I HA 0.527 4.697 4.170 -0.000 0.000 0.290 8 I C -1.046 175.079 176.117 0.013 0.000 1.056 8 I CA -1.187 60.114 61.300 0.001 0.000 1.057 8 I CB 1.831 39.802 38.000 -0.049 0.000 1.240 8 I HN -0.198 nan 8.210 nan 0.000 0.423 9 L N 5.963 127.220 121.223 0.058 0.000 2.334 9 L HA 0.529 4.868 4.340 -0.000 0.000 0.272 9 L C 0.035 176.994 176.870 0.150 0.000 1.020 9 L CA -0.937 53.946 54.840 0.072 0.000 0.812 9 L CB 1.110 43.204 42.059 0.057 0.000 1.264 9 L HN 0.533 nan 8.230 nan 0.000 0.439 10 D N 1.440 121.911 120.400 0.118 0.000 2.361 10 D HA 0.172 4.812 4.640 -0.000 0.000 0.239 10 D C -0.379 176.008 176.300 0.144 0.000 1.200 10 D CA 0.249 54.349 54.000 0.167 0.000 0.915 10 D CB 1.213 42.064 40.800 0.085 0.000 1.170 10 D HN 0.486 nan 8.370 nan 0.000 0.444 11 K N -0.208 120.255 120.400 0.105 0.000 2.435 11 K HA 0.562 4.881 4.320 -0.000 0.000 0.251 11 K C -0.712 175.851 176.600 -0.063 0.000 0.954 11 K CA -0.968 55.285 56.287 -0.056 0.000 0.820 11 K CB 1.912 34.223 32.500 -0.316 0.000 1.292 11 K HN 0.133 nan 8.250 nan 0.000 0.436 12 R N 0.800 121.258 120.500 -0.071 0.000 2.539 12 R HA 0.147 4.487 4.340 -0.000 0.000 0.275 12 R C 0.490 176.742 176.300 -0.080 0.000 1.077 12 R CA -0.405 55.663 56.100 -0.055 0.000 1.097 12 R CB 0.706 30.978 30.300 -0.045 0.000 1.018 12 R HN 0.691 nan 8.270 nan 0.000 0.483 13 S N 1.675 117.339 115.700 -0.060 0.000 2.537 13 S HA -0.137 4.333 4.470 -0.000 0.000 0.240 13 S C 1.169 175.728 174.600 -0.068 0.000 0.981 13 S CA 1.518 59.678 58.200 -0.066 0.000 0.948 13 S CB -0.255 62.920 63.200 -0.042 0.000 0.759 13 S HN 0.701 nan 8.310 nan 0.000 0.531 14 E N 0.864 121.027 120.200 -0.062 0.000 2.478 14 E HA 0.078 4.428 4.350 -0.000 0.000 0.194 14 E C -0.417 176.141 176.600 -0.070 0.000 1.045 14 E CA 0.174 56.541 56.400 -0.055 0.000 0.868 14 E CB 0.021 29.696 29.700 -0.041 0.000 0.885 14 E HN 0.211 nan 8.360 nan 0.000 0.505 15 D N 0.320 120.661 120.400 -0.098 0.000 2.193 15 D HA 0.315 4.954 4.640 -0.000 0.000 0.249 15 D C 0.523 176.725 176.300 -0.162 0.000 1.034 15 D CA 0.045 53.971 54.000 -0.123 0.000 0.902 15 D CB 1.786 42.498 40.800 -0.145 0.000 1.182 15 D HN 0.128 nan 8.370 nan 0.000 0.436 16 A N 1.718 124.450 122.820 -0.146 0.000 1.874 16 A HA 0.320 4.639 4.320 -0.000 0.000 0.214 16 A C 1.064 178.511 177.584 -0.228 0.000 1.189 16 A CA 1.499 53.445 52.037 -0.152 0.000 0.615 16 A CB -0.223 18.716 19.000 -0.101 0.000 0.830 16 A HN 0.547 nan 8.150 nan 0.000 0.443 17 G N -3.029 105.623 108.800 -0.246 0.000 2.949 17 G HA2 0.533 4.492 3.960 -0.000 0.000 0.285 17 G HA3 0.533 4.492 3.960 -0.000 0.000 0.285 17 G C -1.428 173.240 174.900 -0.386 0.000 1.395 17 G CA -0.699 44.213 45.100 -0.314 0.000 0.901 17 G HN 0.087 nan 8.290 nan 0.000 0.519 18 Y N 0.502 120.776 120.300 -0.044 0.000 2.320 18 Y HA 0.336 4.885 4.550 -0.001 0.000 0.334 18 Y C 0.191 176.076 175.900 -0.024 0.000 1.055 18 Y CA -0.730 57.350 58.100 -0.033 0.000 1.143 18 Y CB 1.281 39.720 38.460 -0.034 0.000 1.193 18 Y HN 0.228 nan 8.280 nan 0.000 0.477 19 D N 2.719 123.192 120.400 0.123 0.000 2.389 19 D HA 0.187 4.827 4.640 -0.000 0.000 0.247 19 D C -0.798 175.545 176.300 0.072 0.000 1.128 19 D CA 0.039 54.082 54.000 0.070 0.000 0.884 19 D CB 1.152 41.978 40.800 0.043 0.000 1.194 19 D HN 0.188 nan 8.370 nan 0.000 0.441 20 L N 2.950 124.204 121.223 0.051 0.000 2.322 20 L HA 0.349 4.689 4.340 -0.000 0.000 0.281 20 L C -0.463 176.424 176.870 0.029 0.000 1.014 20 L CA -0.768 54.095 54.840 0.039 0.000 0.815 20 L CB 1.284 43.365 42.059 0.038 0.000 1.247 20 L HN 0.175 nan 8.230 nan 0.000 0.421 21 L N 2.516 123.754 121.223 0.024 0.000 2.325 21 L HA 0.701 5.041 4.340 -0.000 0.000 0.278 21 L C 0.381 177.263 176.870 0.019 0.000 1.023 21 L CA -0.700 54.151 54.840 0.020 0.000 0.811 21 L CB 1.419 43.488 42.059 0.017 0.000 1.249 21 L HN 0.707 nan 8.230 nan 0.000 0.431 22 A N 1.924 124.754 122.820 0.018 0.000 2.440 22 A HA 0.533 4.852 4.320 -0.000 0.000 0.251 22 A C 0.965 178.559 177.584 0.017 0.000 1.089 22 A CA 0.439 52.487 52.037 0.018 0.000 0.779 22 A CB 0.288 19.298 19.000 0.018 0.000 1.022 22 A HN 0.955 nan 8.150 nan 0.000 0.492 23 A N 2.706 125.537 122.820 0.017 0.000 2.030 23 A HA 0.204 4.524 4.320 -0.000 0.000 0.215 23 A C 1.042 178.635 177.584 0.016 0.000 1.164 23 A CA 0.996 53.043 52.037 0.016 0.000 0.697 23 A CB 0.037 19.046 19.000 0.016 0.000 0.827 23 A HN 0.770 nan 8.150 nan 0.000 0.457 24 K N -0.670 119.740 120.400 0.018 0.000 2.378 24 K HA 0.460 4.780 4.320 -0.000 0.000 0.244 24 K C -0.843 175.770 176.600 0.022 0.000 1.039 24 K CA -0.703 55.595 56.287 0.019 0.000 0.863 24 K CB 1.722 34.234 32.500 0.020 0.000 1.326 24 K HN 0.241 nan 8.250 nan 0.000 0.460 25 E N 1.888 122.103 120.200 0.025 0.000 2.259 25 E HA 0.268 4.617 4.350 -0.000 0.000 0.281 25 E C -0.973 175.652 176.600 0.042 0.000 1.027 25 E CA -0.349 56.070 56.400 0.032 0.000 0.838 25 E CB 0.667 30.385 29.700 0.030 0.000 1.066 25 E HN 0.330 nan 8.360 nan 0.000 0.401 26 I N 3.741 124.341 120.570 0.051 0.000 2.533 26 I HA 0.190 4.360 4.170 -0.000 0.000 0.290 26 I C -0.881 175.290 176.117 0.091 0.000 1.056 26 I CA -0.853 60.482 61.300 0.058 0.000 1.057 26 I CB 1.837 39.854 38.000 0.030 0.000 1.240 26 I HN 0.650 nan 8.210 nan 0.000 0.423 27 H N 6.335 125.409 119.070 0.006 0.000 2.459 27 H HA 0.642 5.198 4.556 0.000 0.000 0.332 27 H C -1.483 173.848 175.328 0.005 0.000 1.094 27 H CA -0.229 55.822 56.048 0.005 0.000 1.224 27 H CB 1.344 31.109 29.762 0.005 0.000 1.449 27 H HN 0.407 nan 8.280 nan 0.000 0.484 28 L N 6.667 127.514 121.223 -0.627 0.000 2.349 28 L HA 0.357 4.697 4.340 -0.000 0.000 0.278 28 L C -0.664 175.957 176.870 -0.416 0.000 0.996 28 L CA -0.591 54.019 54.840 -0.385 0.000 0.825 28 L CB 1.406 43.345 42.059 -0.200 0.000 1.243 28 L HN 0.450 nan 8.230 nan 0.000 0.412 29 L N 3.657 124.747 121.223 -0.220 0.000 2.439 29 L HA 0.502 4.842 4.340 -0.000 0.000 0.259 29 L C -2.177 174.651 176.870 -0.071 0.000 1.129 29 L CA -2.073 52.704 54.840 -0.106 0.000 0.803 29 L CB 0.350 42.398 42.059 -0.020 0.000 1.161 29 L HN 0.277 nan 8.230 nan 0.000 0.462 30 P HA 0.035 nan 4.420 nan 0.000 0.263 30 P C 0.671 177.959 177.300 -0.021 0.000 1.195 30 P CA 0.936 64.020 63.100 -0.027 0.000 0.762 30 P CB 0.631 32.324 31.700 -0.013 0.000 0.799 31 G N 1.985 110.772 108.800 -0.022 0.000 2.179 31 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.260 31 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.260 31 G C 0.186 175.076 174.900 -0.018 0.000 0.977 31 G CA -0.190 44.901 45.100 -0.016 0.000 0.641 31 G HN 0.586 nan 8.290 nan 0.000 0.533 32 E N 0.294 120.478 120.200 -0.027 0.000 2.289 32 E HA 0.491 4.841 4.350 -0.000 0.000 0.278 32 E C -0.085 176.499 176.600 -0.026 0.000 1.032 32 E CA -0.508 55.877 56.400 -0.026 0.000 0.854 32 E CB 1.035 30.713 29.700 -0.037 0.000 1.046 32 E HN 0.098 nan 8.360 nan 0.000 0.409 33 V N 4.692 124.596 119.914 -0.016 0.000 2.435 33 V HA 0.403 4.522 4.120 -0.000 0.000 0.290 33 V C -0.269 175.819 176.094 -0.011 0.000 1.030 33 V CA -0.480 61.812 62.300 -0.013 0.000 0.881 33 V CB 1.696 33.514 31.823 -0.008 0.000 0.983 33 V HN 0.662 nan 8.190 nan 0.000 0.445 34 K N 2.346 122.740 120.400 -0.010 0.000 2.508 34 K HA 0.718 5.038 4.320 -0.000 0.000 0.260 34 K C -1.459 175.140 176.600 -0.000 0.000 0.949 34 K CA -0.507 55.778 56.287 -0.004 0.000 0.834 34 K CB 2.540 35.036 32.500 -0.007 0.000 1.365 34 K HN 0.400 nan 8.250 nan 0.000 0.437 35 V N 4.027 123.944 119.914 0.005 0.000 2.439 35 V HA 0.427 4.547 4.120 -0.000 0.000 0.282 35 V C -0.313 175.788 176.094 0.012 0.000 1.039 35 V CA -0.788 61.517 62.300 0.008 0.000 0.913 35 V CB 1.163 32.993 31.823 0.010 0.000 0.983 35 V HN 0.547 nan 8.190 nan 0.000 0.460 36 I N 6.574 127.151 120.570 0.013 0.000 2.354 36 I HA 0.463 4.632 4.170 -0.000 0.000 0.292 36 I C -2.522 173.609 176.117 0.022 0.000 0.989 36 I CA -2.752 58.558 61.300 0.016 0.000 1.188 36 I CB 1.500 39.508 38.000 0.014 0.000 1.342 36 I HN 0.396 nan 8.210 nan 0.000 0.457 37 P HA 0.336 nan 4.420 nan 0.000 0.286 37 P C 0.521 177.837 177.300 0.027 0.000 1.261 37 P CA -0.248 62.869 63.100 0.029 0.000 0.821 37 P CB 1.045 32.761 31.700 0.027 0.000 1.013 38 T N -2.620 111.952 114.554 0.031 0.000 2.971 38 T HA 0.318 4.667 4.350 -0.000 0.000 0.252 38 T C 1.368 176.080 174.700 0.021 0.000 1.022 38 T CA 0.661 62.776 62.100 0.026 0.000 0.980 38 T CB -0.680 68.205 68.868 0.029 0.000 1.044 38 T HN 0.583 nan 8.240 nan 0.000 0.501 39 G N 1.104 109.918 108.800 0.023 0.000 2.234 39 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.260 39 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.260 39 G C 0.262 175.168 174.900 0.009 0.000 0.987 39 G CA 0.279 45.388 45.100 0.015 0.000 0.625 39 G HN 1.340 nan 8.290 nan 0.000 0.532 40 V N 0.244 120.166 119.914 0.012 0.000 2.644 40 V HA 0.799 4.919 4.120 -0.000 0.000 0.295 40 V C 0.001 176.097 176.094 0.004 0.000 1.053 40 V CA -0.379 61.921 62.300 0.000 0.000 0.987 40 V CB 1.462 33.280 31.823 -0.010 0.000 1.006 40 V HN 0.283 nan 8.190 nan 0.000 0.472 41 K N 5.487 125.875 120.400 -0.021 0.000 2.378 41 K HA 0.751 5.071 4.320 -0.000 0.000 0.252 41 K C -1.478 175.093 176.600 -0.048 0.000 0.931 41 K CA -0.651 55.611 56.287 -0.041 0.000 0.794 41 K CB 1.954 34.413 32.500 -0.069 0.000 1.181 41 K HN 0.725 nan 8.250 nan 0.000 0.425 42 L N -1.308 119.887 121.223 -0.046 0.000 2.403 42 L HA 0.673 5.013 4.340 -0.000 0.000 0.253 42 L C -0.898 175.949 176.870 -0.039 0.000 1.045 42 L CA -0.993 53.817 54.840 -0.050 0.000 0.845 42 L CB 1.248 43.270 42.059 -0.062 0.000 1.447 42 L HN 0.512 nan 8.230 nan 0.000 0.411 43 M N 2.116 121.694 119.600 -0.037 0.000 2.046 43 M HA 0.513 4.993 4.480 -0.000 0.000 0.309 43 M C -1.159 175.138 176.300 -0.004 0.000 0.935 43 M CA -0.318 54.971 55.300 -0.018 0.000 0.915 43 M CB 1.540 34.127 32.600 -0.023 0.000 1.474 43 M HN 0.532 nan 8.290 nan 0.000 0.415 44 L N 4.457 125.698 121.223 0.030 0.000 2.461 44 L HA 0.291 4.631 4.340 -0.000 0.000 0.272 44 L C -1.883 175.029 176.870 0.070 0.000 1.197 44 L CA -1.636 53.232 54.840 0.048 0.000 0.836 44 L CB -0.010 42.112 42.059 0.105 0.000 1.105 44 L HN 0.322 nan 8.230 nan 0.000 0.477 45 P HA 0.025 nan 4.420 nan 0.000 0.269 45 P C -0.931 176.519 177.300 0.251 0.000 1.215 45 P CA -0.353 62.816 63.100 0.114 0.000 0.780 45 P CB 0.439 32.141 31.700 0.004 0.000 0.898 46 K N 1.514 122.035 120.400 0.202 0.000 2.416 46 K HA 0.345 4.665 4.320 -0.000 0.000 0.283 46 K C 0.998 177.694 176.600 0.160 0.000 1.037 46 K CA 0.834 57.215 56.287 0.156 0.000 0.995 46 K CB -0.585 31.968 32.500 0.088 0.000 0.938 46 K HN 0.717 nan 8.250 nan 0.000 0.475 47 G N 2.658 111.499 108.800 0.068 0.000 2.159 47 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.227 47 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.227 47 G C -0.850 173.858 174.900 -0.319 0.000 0.986 47 G CA -0.043 44.980 45.100 -0.128 0.000 0.651 47 G HN 0.547 nan 8.290 nan 0.000 0.523 48 Y N -0.519 119.862 120.300 0.135 0.000 2.602 48 Y HA 0.784 5.334 4.550 -0.000 0.000 0.342 48 Y C 0.391 176.443 175.900 0.253 0.000 1.029 48 Y CA -1.040 57.155 58.100 0.159 0.000 1.080 48 Y CB 1.240 39.726 38.460 0.043 0.000 1.284 48 Y HN 0.374 nan 8.280 nan 0.000 0.485 49 W N -0.473 120.953 121.300 0.209 0.000 3.040 49 W HA 0.861 5.521 4.660 -0.000 0.000 0.344 49 W C -1.265 175.331 176.519 0.129 0.000 1.201 49 W CA -1.891 55.532 57.345 0.130 0.000 1.119 49 W CB 1.384 30.892 29.460 0.080 0.000 1.478 49 W HN 0.795 nan 8.180 nan 0.000 0.586 50 G N 1.701 110.586 108.800 0.141 0.000 2.470 50 G HA2 0.522 4.482 3.960 -0.000 0.000 0.320 50 G HA3 0.522 4.482 3.960 -0.000 0.000 0.320 50 G C -2.256 172.585 174.900 -0.097 0.000 1.245 50 G CA -0.809 44.222 45.100 -0.115 0.000 0.935 50 G HN 0.416 nan 8.290 nan 0.000 0.476 51 L N 3.320 124.329 121.223 -0.357 0.000 2.272 51 L HA 0.621 4.961 4.340 -0.000 0.000 0.289 51 L C -0.357 176.503 176.870 -0.017 0.000 1.032 51 L CA -0.822 53.946 54.840 -0.120 0.000 0.810 51 L CB 0.902 42.801 42.059 -0.267 0.000 1.205 51 L HN 0.413 nan 8.230 nan 0.000 0.422 52 I N 6.519 127.123 120.570 0.057 0.000 2.331 52 I HA 0.390 4.560 4.170 -0.000 0.000 0.292 52 I C -0.287 175.854 176.117 0.040 0.000 0.998 52 I CA -0.176 61.148 61.300 0.040 0.000 1.267 52 I CB 1.411 39.437 38.000 0.043 0.000 1.386 52 I HN 0.596 nan 8.210 nan 0.000 0.476 53 I N 4.535 125.119 120.570 0.024 0.000 2.730 53 I HA 0.577 4.747 4.170 -0.000 0.000 0.298 53 I C 0.494 176.620 176.117 0.015 0.000 1.089 53 I CA -0.423 60.889 61.300 0.021 0.000 1.041 53 I CB 1.858 39.866 38.000 0.013 0.000 1.235 53 I HN 0.596 nan 8.210 nan 0.000 0.423 54 G N 4.764 113.572 108.800 0.014 0.000 2.594 54 G HA2 0.206 4.166 3.960 -0.000 0.000 0.243 54 G HA3 0.206 4.166 3.960 -0.000 0.000 0.243 54 G C -0.680 174.224 174.900 0.006 0.000 1.229 54 G CA -0.435 44.671 45.100 0.010 0.000 0.843 54 G HN 0.618 nan 8.290 nan 0.000 0.578 55 K N 0.360 120.763 120.400 0.005 0.000 2.143 55 K HA 0.184 4.504 4.320 -0.000 0.000 0.272 55 K C 1.671 178.271 176.600 0.001 0.000 1.001 55 K CA 0.013 56.301 56.287 0.002 0.000 0.915 55 K CB 1.363 33.865 32.500 0.003 0.000 1.047 55 K HN 0.565 nan 8.250 nan 0.000 0.458 56 S N 0.617 116.316 115.700 -0.002 0.000 2.402 56 S HA -0.246 4.223 4.470 -0.000 0.000 0.233 56 S C 1.882 176.481 174.600 -0.000 0.000 1.030 56 S CA 1.843 60.042 58.200 -0.002 0.000 1.003 56 S CB -0.450 62.747 63.200 -0.004 0.000 0.813 56 S HN 0.718 nan 8.310 nan 0.000 0.477 57 S N 3.343 119.043 115.700 -0.000 0.000 2.368 57 S HA -0.102 4.367 4.470 -0.000 0.000 0.225 57 S C 2.036 176.637 174.600 0.002 0.000 1.030 57 S CA 1.181 59.381 58.200 0.001 0.000 0.999 57 S CB -0.979 62.222 63.200 0.002 0.000 0.844 57 S HN 0.839 nan 8.310 nan 0.000 0.459 58 I N -0.063 120.508 120.570 0.002 0.000 3.030 58 I HA 0.420 4.590 4.170 -0.000 0.000 0.270 58 I C 2.270 178.388 176.117 0.000 0.000 1.211 58 I CA 0.725 62.026 61.300 0.002 0.000 1.479 58 I CB -0.858 37.144 38.000 0.002 0.000 1.105 58 I HN 0.234 nan 8.210 nan 0.000 0.447 59 G N 1.521 110.322 108.800 0.001 0.000 2.408 59 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.217 59 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.217 59 G C 1.681 176.581 174.900 0.000 0.000 1.150 59 G CA 0.946 46.047 45.100 0.001 0.000 0.776 59 G HN 0.576 nan 8.290 nan 0.000 0.542 60 S N -0.278 115.423 115.700 0.000 0.000 2.555 60 S HA 0.130 4.600 4.470 -0.000 0.000 0.230 60 S C 1.766 176.366 174.600 0.000 0.000 0.978 60 S CA 1.073 59.273 58.200 0.000 0.000 0.934 60 S CB 0.182 63.383 63.200 0.000 0.000 0.766 60 S HN 0.256 nan 8.310 nan 0.000 0.533 61 K N 1.000 121.399 120.400 -0.000 0.000 2.361 61 K HA 0.347 4.667 4.320 -0.000 0.000 0.194 61 K C 1.139 177.736 176.600 -0.004 0.000 1.032 61 K CA 0.586 56.873 56.287 -0.001 0.000 1.048 61 K CB -0.040 32.460 32.500 -0.001 0.000 0.842 61 K HN 0.472 nan 8.250 nan 0.000 0.526 62 G N 0.390 109.187 108.800 -0.004 0.000 2.138 62 G HA2 -0.188 3.771 3.960 -0.000 0.000 0.193 62 G HA3 -0.188 3.771 3.960 -0.000 0.000 0.193 62 G C -0.455 174.439 174.900 -0.009 0.000 0.998 62 G CA -0.137 44.959 45.100 -0.006 0.000 0.668 62 G HN 0.123 nan 8.290 nan 0.000 0.516 63 L N 0.786 122.005 121.223 -0.008 0.000 2.307 63 L HA 0.701 5.040 4.340 -0.000 0.000 0.284 63 L C -0.203 176.664 176.870 -0.004 0.000 1.023 63 L CA -0.935 53.900 54.840 -0.010 0.000 0.810 63 L CB 1.671 43.724 42.059 -0.010 0.000 1.231 63 L HN 0.154 nan 8.230 nan 0.000 0.423 64 D N 1.588 121.985 120.400 -0.004 0.000 2.350 64 D HA 0.522 5.162 4.640 -0.000 0.000 0.238 64 D C -1.150 175.151 176.300 0.002 0.000 0.989 64 D CA -0.349 53.652 54.000 0.000 0.000 0.921 64 D CB 2.518 43.319 40.800 0.001 0.000 1.297 64 D HN 0.059 nan 8.370 nan 0.000 0.490 65 V N 2.792 122.710 119.914 0.007 0.000 2.398 65 V HA 0.386 4.506 4.120 -0.000 0.000 0.286 65 V C -0.380 175.721 176.094 0.012 0.000 1.026 65 V CA -0.746 61.560 62.300 0.010 0.000 0.868 65 V CB 1.151 32.983 31.823 0.016 0.000 0.982 65 V HN 0.437 nan 8.190 nan 0.000 0.443 66 L N 3.683 124.911 121.223 0.009 0.000 2.352 66 L HA 0.923 5.263 4.340 -0.000 0.000 0.269 66 L C 0.949 177.825 176.870 0.010 0.000 1.034 66 L CA 1.081 55.925 54.840 0.008 0.000 0.806 66 L CB 0.797 42.857 42.059 0.002 0.000 1.244 66 L HN 0.916 nan 8.230 nan 0.000 0.447 67 G N 1.486 110.293 108.800 0.011 0.000 2.564 67 G HA2 0.182 4.142 3.960 -0.000 0.000 0.273 67 G HA3 0.182 4.142 3.960 -0.000 0.000 0.273 67 G C 0.502 175.424 174.900 0.036 0.000 1.242 67 G CA 0.091 45.198 45.100 0.011 0.000 0.951 67 G HN 1.826 nan 8.290 nan 0.000 0.564 68 G N -3.470 105.357 108.800 0.044 0.000 2.200 68 G HA2 0.287 4.247 3.960 -0.000 0.000 0.145 68 G HA3 0.287 4.247 3.960 -0.000 0.000 0.145 68 G C -0.098 174.900 174.900 0.165 0.000 1.021 68 G CA 0.584 45.736 45.100 0.086 0.000 0.720 68 G HN 1.772 nan 8.290 nan 0.000 0.494 69 V N 2.908 122.901 119.914 0.132 0.000 2.347 69 V HA 0.555 4.674 4.120 -0.000 0.000 0.280 69 V C 0.080 176.252 176.094 0.130 0.000 1.021 69 V CA -0.789 61.643 62.300 0.221 0.000 0.847 69 V CB 1.535 33.389 31.823 0.051 0.000 0.990 69 V HN 0.242 nan 8.190 nan 0.000 0.444 70 I N 4.234 124.939 120.570 0.226 0.000 2.330 70 I HA 0.377 4.547 4.170 -0.000 0.000 0.289 70 I C 0.180 176.438 176.117 0.235 0.000 1.001 70 I CA -0.372 61.002 61.300 0.122 0.000 1.193 70 I CB 1.512 39.598 38.000 0.143 0.000 1.345 70 I HN 0.550 nan 8.210 nan 0.000 0.461 71 D N 5.374 125.873 120.400 0.165 0.000 2.341 71 D HA 0.002 4.642 4.640 -0.000 0.000 0.245 71 D C 1.133 177.567 176.300 0.225 0.000 1.106 71 D CA -0.133 53.979 54.000 0.187 0.000 0.905 71 D CB 1.848 42.715 40.800 0.112 0.000 1.202 71 D HN 0.560 nan 8.370 nan 0.000 0.426 72 E N 1.798 122.121 120.200 0.205 0.000 2.130 72 E HA -0.184 4.166 4.350 -0.000 0.000 0.196 72 E C 1.689 178.369 176.600 0.133 0.000 0.998 72 E CA 1.237 57.742 56.400 0.175 0.000 0.806 72 E CB -0.129 29.662 29.700 0.151 0.000 0.738 72 E HN 0.646 nan 8.360 nan 0.000 0.459 73 G N -0.268 108.604 108.800 0.120 0.000 2.572 73 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.216 73 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.216 73 G C 0.350 175.321 174.900 0.119 0.000 1.133 73 G CA -0.135 45.020 45.100 0.093 0.000 0.791 73 G HN 0.288 nan 8.290 nan 0.000 0.538 74 Y N 0.899 121.222 120.300 0.039 0.000 2.632 74 Y HA 0.327 4.877 4.550 -0.001 0.000 0.329 74 Y C 1.400 177.314 175.900 0.024 0.000 1.174 74 Y CA -0.219 57.901 58.100 0.033 0.000 1.469 74 Y CB 0.756 39.242 38.460 0.044 0.000 1.242 74 Y HN -0.022 nan 8.280 nan 0.000 0.540 75 R N 2.947 123.078 120.500 -0.614 0.000 2.509 75 R HA 0.292 4.631 4.340 -0.000 0.000 0.297 75 R C 0.777 176.701 176.300 -0.626 0.000 0.951 75 R CA 0.325 56.141 56.100 -0.473 0.000 1.103 75 R CB 0.419 30.582 30.300 -0.228 0.000 1.283 75 R HN 0.869 nan 8.270 nan 0.000 0.534 76 G N -0.128 107.955 108.800 -1.195 0.000 2.611 76 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.273 76 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.273 76 G C -0.817 173.921 174.900 -0.271 0.000 1.305 76 G CA -0.433 44.298 45.100 -0.615 0.000 1.010 76 G HN 0.203 nan 8.290 nan 0.000 0.509 77 E N -0.532 119.668 120.200 -0.000 0.000 2.313 77 E HA 0.126 4.476 4.350 -0.000 0.000 0.276 77 E C -0.010 176.714 176.600 0.207 0.000 1.031 77 E CA -0.378 56.065 56.400 0.072 0.000 0.857 77 E CB 0.583 30.312 29.700 0.049 0.000 1.040 77 E HN 0.233 nan 8.360 nan 0.000 0.408 78 I N 3.350 124.028 120.570 0.181 0.000 2.556 78 I HA 0.210 4.380 4.170 -0.000 0.000 0.284 78 I C 0.758 176.932 176.117 0.094 0.000 1.114 78 I CA 0.121 61.524 61.300 0.173 0.000 1.418 78 I CB 0.918 38.998 38.000 0.133 0.000 1.394 78 I HN 0.509 nan 8.210 nan 0.000 0.552 79 G N 5.125 113.965 108.800 0.067 0.000 2.571 79 G HA2 0.629 4.589 3.960 -0.000 0.000 0.304 79 G HA3 0.629 4.589 3.960 -0.000 0.000 0.304 79 G C -1.369 173.544 174.900 0.021 0.000 1.314 79 G CA -0.373 44.752 45.100 0.041 0.000 0.975 79 G HN 0.337 nan 8.290 nan 0.000 0.485 80 V N 2.234 122.159 119.914 0.019 0.000 2.409 80 V HA 0.372 4.492 4.120 -0.000 0.000 0.291 80 V C 0.048 176.147 176.094 0.008 0.000 1.020 80 V CA -0.613 61.695 62.300 0.013 0.000 0.848 80 V CB 1.427 33.260 31.823 0.017 0.000 0.990 80 V HN 0.640 nan 8.190 nan 0.000 0.430 81 I N 5.540 126.112 120.570 0.004 0.000 2.416 81 I HA 0.408 4.578 4.170 -0.000 0.000 0.288 81 I C -0.018 176.100 176.117 0.001 0.000 1.051 81 I CA 0.416 61.717 61.300 0.001 0.000 1.375 81 I CB 0.774 38.772 38.000 -0.002 0.000 1.407 81 I HN 0.595 nan 8.210 nan 0.000 0.516 82 M N 7.940 127.539 119.600 -0.002 0.000 2.326 82 M HA 0.547 5.027 4.480 -0.000 0.000 0.292 82 M C -1.639 174.654 176.300 -0.011 0.000 1.081 82 M CA -0.524 54.772 55.300 -0.005 0.000 0.919 82 M CB 1.879 34.475 32.600 -0.006 0.000 1.634 82 M HN 0.386 nan 8.290 nan 0.000 0.451 83 I N 2.442 123.004 120.570 -0.012 0.000 2.441 83 I HA 0.427 4.596 4.170 -0.000 0.000 0.295 83 I C -0.193 175.911 176.117 -0.022 0.000 0.994 83 I CA -0.506 60.784 61.300 -0.017 0.000 1.144 83 I CB 1.656 39.649 38.000 -0.012 0.000 1.314 83 I HN 0.692 nan 8.210 nan 0.000 0.445 84 N N 4.193 122.874 118.700 -0.032 0.000 2.555 84 N HA 0.278 5.018 4.740 -0.000 0.000 0.244 84 N C 0.184 175.678 175.510 -0.026 0.000 1.114 84 N CA -0.431 52.597 53.050 -0.037 0.000 0.963 84 N CB 0.672 39.123 38.487 -0.060 0.000 1.276 84 N HN 0.649 nan 8.380 nan 0.000 0.510 85 V N 1.300 121.204 119.914 -0.018 0.000 3.272 85 V HA 0.140 4.260 4.120 -0.000 0.000 0.361 85 V C 0.881 176.969 176.094 -0.010 0.000 1.288 85 V CA -0.347 61.946 62.300 -0.012 0.000 1.315 85 V CB -1.258 30.560 31.823 -0.008 0.000 1.235 85 V HN 0.524 nan 8.190 nan 0.000 0.465 86 S N 0.350 116.042 115.700 -0.014 0.000 2.753 86 S HA 0.585 5.055 4.470 -0.000 0.000 0.302 86 S C 0.710 175.304 174.600 -0.009 0.000 1.104 86 S CA -0.942 57.252 58.200 -0.010 0.000 0.968 86 S CB 1.938 65.132 63.200 -0.010 0.000 1.278 86 S HN 0.228 nan 8.310 nan 0.000 0.549 87 R N 0.197 120.694 120.500 -0.005 0.000 2.397 87 R HA 0.361 4.701 4.340 -0.000 0.000 0.241 87 R C 0.141 176.440 176.300 -0.000 0.000 0.914 87 R CA -0.017 56.081 56.100 -0.002 0.000 1.071 87 R CB -0.487 29.813 30.300 0.001 0.000 1.116 87 R HN 0.637 nan 8.270 nan 0.000 0.524 88 K N 1.318 121.716 120.400 -0.003 0.000 2.130 88 K HA 0.198 4.517 4.320 -0.000 0.000 0.268 88 K C -0.445 176.148 176.600 -0.011 0.000 0.983 88 K CA -0.127 56.160 56.287 0.001 0.000 0.893 88 K CB 1.460 33.962 32.500 0.003 0.000 1.066 88 K HN -0.155 nan 8.250 nan 0.000 0.450 89 S N 4.294 119.999 115.700 0.008 0.000 2.523 89 S HA 0.413 4.882 4.470 -0.000 0.000 0.275 89 S C -0.266 174.324 174.600 -0.016 0.000 1.281 89 S CA -0.656 57.534 58.200 -0.016 0.000 1.050 89 S CB 0.124 63.395 63.200 0.120 0.000 0.937 89 S HN 0.503 nan 8.310 nan 0.000 0.492 90 I N 3.552 124.033 120.570 -0.148 0.000 2.582 90 I HA 0.316 4.486 4.170 -0.000 0.000 0.292 90 I C -0.464 175.616 176.117 -0.062 0.000 1.066 90 I CA -0.687 60.579 61.300 -0.057 0.000 1.053 90 I CB 2.669 40.640 38.000 -0.048 0.000 1.241 90 I HN 0.481 nan 8.210 nan 0.000 0.421 91 T N 6.307 120.928 114.554 0.111 0.000 2.779 91 T HA 0.607 4.957 4.350 -0.000 0.000 0.280 91 T C -0.435 174.308 174.700 0.072 0.000 0.987 91 T CA -0.508 61.695 62.100 0.172 0.000 0.966 91 T CB 1.317 70.322 68.868 0.228 0.000 0.933 91 T HN 0.131 nan 8.240 nan 0.000 0.442 92 L N 3.217 124.469 121.223 0.049 0.000 2.309 92 L HA 0.593 4.933 4.340 -0.000 0.000 0.282 92 L C 0.090 176.982 176.870 0.035 0.000 1.036 92 L CA -0.585 54.273 54.840 0.031 0.000 0.806 92 L CB 1.057 43.127 42.059 0.017 0.000 1.220 92 L HN 0.506 nan 8.230 nan 0.000 0.429 93 M N 1.910 121.527 119.600 0.028 0.000 2.274 93 M HA 0.236 4.716 4.480 -0.000 0.000 0.344 93 M C 0.203 176.515 176.300 0.020 0.000 1.161 93 M CA -0.135 55.180 55.300 0.025 0.000 1.126 93 M CB 0.850 33.462 32.600 0.021 0.000 1.522 93 M HN 0.536 nan 8.290 nan 0.000 0.461 94 E N 2.555 122.766 120.200 0.019 0.000 2.465 94 E HA -0.008 4.342 4.350 -0.000 0.000 0.260 94 E C -0.121 176.488 176.600 0.014 0.000 0.980 94 E CA 0.425 56.834 56.400 0.016 0.000 0.927 94 E CB 0.264 29.973 29.700 0.014 0.000 0.934 94 E HN 0.600 nan 8.360 nan 0.000 0.459 95 R N 1.308 121.816 120.500 0.014 0.000 3.892 95 R HA -0.224 4.116 4.340 -0.000 0.000 0.441 95 R C -0.066 176.242 176.300 0.013 0.000 1.052 95 R CA 1.064 57.172 56.100 0.013 0.000 1.190 95 R CB -1.650 28.656 30.300 0.011 0.000 1.808 95 R HN 0.798 nan 8.270 nan 0.000 0.538 96 Q N 2.166 121.975 119.800 0.014 0.000 2.293 96 Q HA 0.228 4.568 4.340 -0.000 0.000 0.251 96 Q C -0.672 175.336 176.000 0.014 0.000 0.930 96 Q CA -0.284 55.527 55.803 0.014 0.000 0.893 96 Q CB 0.870 29.617 28.738 0.015 0.000 1.215 96 Q HN 0.014 nan 8.270 nan 0.000 0.425 97 K N 4.424 124.832 120.400 0.014 0.000 2.379 97 K HA 0.099 4.419 4.320 -0.000 0.000 0.284 97 K C 0.597 177.205 176.600 0.014 0.000 1.044 97 K CA 0.124 56.420 56.287 0.015 0.000 0.974 97 K CB 0.423 32.931 32.500 0.013 0.000 0.962 97 K HN 0.670 nan 8.250 nan 0.000 0.474 98 I N -1.313 119.267 120.570 0.016 0.000 4.032 98 I HA 0.319 4.489 4.170 -0.000 0.000 0.313 98 I C 0.545 176.670 176.117 0.014 0.000 1.272 98 I CA -0.205 61.104 61.300 0.014 0.000 1.307 98 I CB 0.665 38.674 38.000 0.014 0.000 1.155 98 I HN 0.436 nan 8.210 nan 0.000 0.431 99 A N 0.678 123.509 122.820 0.018 0.000 2.594 99 A HA 0.747 5.066 4.320 -0.000 0.000 0.307 99 A C -1.542 176.057 177.584 0.024 0.000 1.203 99 A CA -0.477 51.572 52.037 0.019 0.000 0.644 99 A CB 1.405 20.418 19.000 0.022 0.000 1.349 99 A HN 0.278 nan 8.150 nan 0.000 0.510 100 Q N -0.616 119.199 119.800 0.024 0.000 2.340 100 Q HA 0.614 4.954 4.340 -0.000 0.000 0.276 100 Q C -2.256 173.766 176.000 0.037 0.000 1.048 100 Q CA -0.613 55.208 55.803 0.029 0.000 0.832 100 Q CB 2.147 30.887 28.738 0.004 0.000 1.373 100 Q HN 0.923 nan 8.270 nan 0.000 0.409 101 L N 4.691 125.961 121.223 0.079 0.000 2.296 101 L HA 0.647 4.986 4.340 -0.000 0.000 0.286 101 L C -1.682 175.238 176.870 0.084 0.000 1.023 101 L CA -0.131 54.758 54.840 0.082 0.000 0.812 101 L CB 1.250 43.377 42.059 0.114 0.000 1.223 101 L HN 0.680 nan 8.230 nan 0.000 0.421 102 I N 5.690 126.243 120.570 -0.028 0.000 2.474 102 I HA 0.413 4.583 4.170 -0.000 0.000 0.294 102 I C -0.561 175.455 176.117 -0.168 0.000 1.005 102 I CA -0.435 60.810 61.300 -0.091 0.000 1.113 102 I CB 1.947 39.869 38.000 -0.130 0.000 1.289 102 I HN 0.482 nan 8.210 nan 0.000 0.436 103 I N 6.805 127.297 120.570 -0.130 0.000 2.304 103 I HA 0.384 4.554 4.170 -0.000 0.000 0.291 103 I C -0.592 175.411 176.117 -0.191 0.000 1.018 103 I CA -0.184 61.008 61.300 -0.180 0.000 1.260 103 I CB 0.649 38.568 38.000 -0.135 0.000 1.390 103 I HN 0.289 nan 8.210 nan 0.000 0.475 104 L N 8.327 129.351 121.223 -0.333 0.000 2.341 104 L HA 0.606 4.946 4.340 -0.000 0.000 0.267 104 L C -2.406 174.521 176.870 0.095 0.000 1.009 104 L CA -1.947 52.775 54.840 -0.198 0.000 0.819 104 L CB 2.598 44.371 42.059 -0.476 0.000 1.323 104 L HN 0.328 nan 8.230 nan 0.000 0.425 105 P HA 0.135 nan 4.420 nan 0.000 0.280 105 P C -1.233 176.204 177.300 0.229 0.000 1.244 105 P CA -0.488 62.599 63.100 -0.021 0.000 0.784 105 P CB 0.902 32.564 31.700 -0.062 0.000 0.913 106 C N 2.176 121.578 119.300 0.169 0.000 2.382 106 C HA 0.681 5.141 4.460 -0.000 0.000 0.327 106 C C 0.215 175.231 174.990 0.042 0.000 1.250 106 C CA -1.158 57.956 59.018 0.161 0.000 1.707 106 C CB 0.196 28.012 27.740 0.127 0.000 2.272 106 C HN 0.512 nan 8.230 nan 0.000 0.506 107 K N 2.018 122.435 120.400 0.029 0.000 2.234 107 K HA 0.252 4.572 4.320 -0.000 0.000 0.277 107 K C -0.255 176.373 176.600 0.046 0.000 1.038 107 K CA 0.036 56.337 56.287 0.024 0.000 0.888 107 K CB 0.222 32.727 32.500 0.007 0.000 1.091 107 K HN 0.957 nan 8.250 nan 0.000 0.467 108 H N 4.546 123.594 119.070 -0.036 0.000 2.594 108 H HA 0.220 4.775 4.556 -0.000 0.000 0.304 108 H C -0.914 174.397 175.328 -0.028 0.000 1.068 108 H CA -0.359 55.668 56.048 -0.035 0.000 1.308 108 H CB 0.903 30.648 29.762 -0.029 0.000 1.409 108 H HN 0.634 nan 8.280 nan 0.000 0.460 109 E N 3.840 123.797 120.200 -0.404 0.000 2.277 109 E HA 0.171 4.521 4.350 -0.000 0.000 0.266 109 E C -0.467 175.902 176.600 -0.385 0.000 0.901 109 E CA -1.045 55.176 56.400 -0.298 0.000 0.782 109 E CB 2.852 32.457 29.700 -0.159 0.000 1.228 109 E HN 0.485 nan 8.360 nan 0.000 0.424 110 V N 0.391 120.161 119.914 -0.240 0.000 2.498 110 V HA 0.290 4.410 4.120 -0.000 0.000 0.279 110 V C 0.139 176.163 176.094 -0.117 0.000 1.048 110 V CA -0.902 61.292 62.300 -0.176 0.000 0.967 110 V CB 0.491 32.255 31.823 -0.099 0.000 0.988 110 V HN 0.382 nan 8.190 nan 0.000 0.473 111 L N 4.590 125.756 121.223 -0.094 0.000 2.315 111 L HA 0.427 4.767 4.340 -0.000 0.000 0.283 111 L C 0.437 177.279 176.870 -0.045 0.000 1.089 111 L CA 0.590 55.392 54.840 -0.064 0.000 0.833 111 L CB 0.092 42.120 42.059 -0.051 0.000 1.170 111 L HN 0.814 nan 8.230 nan 0.000 0.442 112 E N 2.558 122.733 120.200 -0.040 0.000 2.191 112 E HA 0.250 4.600 4.350 -0.000 0.000 0.263 112 E C -0.939 175.646 176.600 -0.025 0.000 0.881 112 E CA -0.910 55.472 56.400 -0.030 0.000 0.757 112 E CB 1.875 31.557 29.700 -0.029 0.000 1.147 112 E HN 0.368 nan 8.360 nan 0.000 0.414 113 Q N 1.775 121.563 119.800 -0.020 0.000 2.364 113 Q HA 0.446 4.786 4.340 -0.000 0.000 0.267 113 Q C -0.196 175.795 176.000 -0.015 0.000 0.999 113 Q CA 0.578 56.371 55.803 -0.017 0.000 0.886 113 Q CB 1.054 29.784 28.738 -0.014 0.000 1.243 113 Q HN 0.699 nan 8.270 nan 0.000 0.415 114 G N 2.335 111.126 108.800 -0.014 0.000 2.435 114 G HA2 0.331 4.291 3.960 -0.000 0.000 0.296 114 G HA3 0.331 4.291 3.960 -0.000 0.000 0.296 114 G C -1.614 173.279 174.900 -0.011 0.000 1.240 114 G CA -0.868 44.224 45.100 -0.012 0.000 0.872 114 G HN 0.526 nan 8.290 nan 0.000 0.480 115 K N 0.033 120.427 120.400 -0.011 0.000 2.323 115 K HA 0.621 4.941 4.320 -0.000 0.000 0.259 115 K C -0.636 175.958 176.600 -0.010 0.000 0.947 115 K CA -0.505 55.776 56.287 -0.010 0.000 0.819 115 K CB 2.124 34.620 32.500 -0.008 0.000 1.109 115 K HN 0.266 nan 8.250 nan 0.000 0.429 116 V N 5.403 125.311 119.914 -0.010 0.000 2.415 116 V HA 0.036 4.156 4.120 -0.000 0.000 0.267 116 V C 0.624 176.713 176.094 -0.009 0.000 1.042 116 V CA -0.503 61.790 62.300 -0.010 0.000 1.000 116 V CB 0.631 32.447 31.823 -0.011 0.000 1.015 116 V HN 0.597 nan 8.190 nan 0.000 0.478 117 V N 0.000 119.909 119.914 -0.008 0.000 2.409 117 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 117 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 117 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 117 V HN 0.000 nan 8.190 nan 0.000 0.556