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 1w7o_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADAPGDDYVI SAPEGMKAKP KGDKPGALQK TVPFPHSKHA TVECAQCHHT DATA SEQUENCE LEADGGAVKK CTTSGCHDSL EFRDKANAKD IKLVENAYHT QCIDCHKALK DATA SEQUENCE KDKKPTGPTA CGKCHTTN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.539 177.584 -0.075 0.000 1.274 1 A CA 0.000 51.995 52.037 -0.070 0.000 0.836 1 A CB 0.000 18.941 19.000 -0.098 0.000 0.831 2 D N 0.692 121.044 120.400 -0.081 0.000 2.198 2 D HA 0.628 5.297 4.640 0.049 0.000 0.247 2 D C 0.393 176.604 176.300 -0.148 0.000 1.010 2 D CA 0.505 54.453 54.000 -0.086 0.000 0.880 2 D CB 1.913 42.676 40.800 -0.062 0.000 1.209 2 D HN 0.925 nan 8.370 nan 0.000 0.451 3 A N 2.297 125.009 122.820 -0.180 0.000 2.425 3 A HA 0.453 4.803 4.320 0.049 0.000 0.249 3 A C -1.907 175.498 177.584 -0.299 0.000 1.084 3 A CA -0.777 51.039 52.037 -0.369 0.000 0.781 3 A CB -0.391 18.391 19.000 -0.364 0.000 1.019 3 A HN 0.370 nan 8.150 nan 0.000 0.490 4 P HA 0.271 nan 4.420 nan 0.000 0.272 4 P C 0.570 177.849 177.300 -0.035 0.000 1.240 4 P CA 0.048 63.066 63.100 -0.137 0.000 0.791 4 P CB 0.316 31.958 31.700 -0.097 0.000 0.978 5 G N 0.311 109.144 108.800 0.056 0.000 2.651 5 G HA2 0.024 4.013 3.960 0.049 0.000 0.260 5 G HA3 0.024 4.013 3.960 0.049 0.000 0.260 5 G C 0.296 175.273 174.900 0.128 0.000 1.216 5 G CA -0.327 44.817 45.100 0.073 0.000 0.913 5 G HN 0.375 nan 8.290 nan 0.000 0.535 6 D N -0.400 120.055 120.400 0.092 0.000 2.378 6 D HA -0.023 4.646 4.640 0.049 0.000 0.227 6 D C 1.530 177.898 176.300 0.114 0.000 1.012 6 D CA 0.582 54.635 54.000 0.088 0.000 0.905 6 D CB 0.260 41.083 40.800 0.039 0.000 0.895 6 D HN 0.504 nan 8.370 nan 0.000 0.532 7 D N -1.061 119.417 120.400 0.130 0.000 2.340 7 D HA -0.146 4.523 4.640 0.049 0.000 0.220 7 D C 0.559 176.953 176.300 0.156 0.000 1.039 7 D CA -0.426 53.643 54.000 0.115 0.000 0.866 7 D CB -0.881 39.967 40.800 0.079 0.000 0.913 7 D HN 0.203 nan 8.370 nan 0.000 0.523 8 Y N 1.205 121.567 120.300 0.104 0.000 2.610 8 Y HA 0.219 4.798 4.550 0.049 0.000 0.332 8 Y C -0.325 175.664 175.900 0.149 0.000 1.201 8 Y CA 0.065 58.252 58.100 0.145 0.000 1.465 8 Y CB 0.658 39.260 38.460 0.236 0.000 1.283 8 Y HN -0.252 nan 8.280 nan 0.000 0.563 9 V N 8.140 127.912 119.914 -0.237 0.000 2.588 9 V HA 0.318 4.468 4.120 0.049 0.000 0.304 9 V C -0.272 175.667 176.094 -0.259 0.000 1.042 9 V CA -1.085 61.142 62.300 -0.122 0.000 0.877 9 V CB 1.711 33.485 31.823 -0.082 0.000 0.996 9 V HN 0.577 nan 8.190 nan 0.000 0.425 10 I N 4.447 124.996 120.570 -0.035 0.000 2.342 10 I HA 0.486 4.685 4.170 0.049 0.000 0.291 10 I C 0.524 176.576 176.117 -0.108 0.000 1.010 10 I CA 0.300 61.569 61.300 -0.051 0.000 1.308 10 I CB 1.394 39.374 38.000 -0.033 0.000 1.400 10 I HN 0.771 nan 8.210 nan 0.000 0.488 11 S N 4.583 120.217 115.700 -0.110 0.000 2.638 11 S HA 0.837 5.336 4.470 0.049 0.000 0.302 11 S C -0.232 174.308 174.600 -0.101 0.000 1.096 11 S CA -1.013 57.133 58.200 -0.090 0.000 0.953 11 S CB 1.792 64.955 63.200 -0.061 0.000 1.107 11 S HN 0.701 nan 8.310 nan 0.000 0.503 12 A N 1.976 124.750 122.820 -0.076 0.000 2.445 12 A HA 0.609 4.958 4.320 0.049 0.000 0.242 12 A C -2.081 175.494 177.584 -0.015 0.000 1.075 12 A CA -1.122 50.882 52.037 -0.055 0.000 0.777 12 A CB -0.960 18.020 19.000 -0.032 0.000 1.013 12 A HN 0.729 nan 8.150 nan 0.000 0.493 13 P HA 0.266 nan 4.420 nan 0.000 0.274 13 P C -0.706 176.607 177.300 0.022 0.000 1.237 13 P CA -0.311 62.807 63.100 0.031 0.000 0.793 13 P CB 0.378 32.112 31.700 0.057 0.000 0.977 14 E N 0.257 120.469 120.200 0.020 0.000 2.417 14 E HA 0.343 4.723 4.350 0.049 0.000 0.261 14 E C 1.387 177.999 176.600 0.020 0.000 1.000 14 E CA 1.557 57.967 56.400 0.016 0.000 0.919 14 E CB -0.621 29.087 29.700 0.014 0.000 0.955 14 E HN 0.779 nan 8.360 nan 0.000 0.455 15 G N 2.602 111.413 108.800 0.019 0.000 2.195 15 G HA2 -0.310 3.680 3.960 0.049 0.000 0.224 15 G HA3 -0.310 3.680 3.960 0.049 0.000 0.224 15 G C 0.303 175.221 174.900 0.031 0.000 0.990 15 G CA -0.089 45.024 45.100 0.023 0.000 0.639 15 G HN 0.477 nan 8.290 nan 0.000 0.514 16 M N 1.867 121.486 119.600 0.031 0.000 2.255 16 M HA 0.426 4.935 4.480 0.049 0.000 0.356 16 M C 0.581 176.915 176.300 0.057 0.000 1.338 16 M CA 0.740 56.065 55.300 0.041 0.000 0.962 16 M CB 0.113 32.730 32.600 0.029 0.000 1.877 16 M HN 0.246 nan 8.290 nan 0.000 0.463 17 K N 3.660 124.118 120.400 0.096 0.000 2.110 17 K HA 0.746 5.095 4.320 0.049 0.000 0.263 17 K C -0.862 175.836 176.600 0.164 0.000 0.975 17 K CA -0.640 55.739 56.287 0.154 0.000 0.895 17 K CB 1.348 33.998 32.500 0.250 0.000 1.060 17 K HN 0.767 nan 8.250 nan 0.000 0.448 18 A N 2.142 125.003 122.820 0.068 0.000 2.340 18 A HA 0.302 4.652 4.320 0.049 0.000 0.331 18 A C -0.635 176.736 177.584 -0.356 0.000 1.140 18 A CA -0.722 51.277 52.037 -0.064 0.000 0.801 18 A CB 0.809 19.758 19.000 -0.086 0.000 1.234 18 A HN 0.710 nan 8.150 nan 0.000 0.469 19 K N 2.711 122.693 120.400 -0.696 0.000 2.448 19 K HA 0.157 4.507 4.320 0.049 0.000 0.278 19 K C -2.201 174.033 176.600 -0.610 0.000 1.009 19 K CA -0.995 54.517 56.287 -1.291 0.000 0.995 19 K CB 0.352 32.347 32.500 -0.841 0.000 0.917 19 K HN 0.463 nan 8.250 nan 0.000 0.481 20 P HA 0.015 nan 4.420 nan 0.000 0.271 20 P C -1.408 175.783 177.300 -0.182 0.000 1.218 20 P CA -0.038 62.916 63.100 -0.243 0.000 0.780 20 P CB 0.268 31.874 31.700 -0.156 0.000 0.901 21 K N 1.865 122.192 120.400 -0.122 0.000 2.244 21 K HA 0.510 4.860 4.320 0.049 0.000 0.263 21 K C 0.998 177.560 176.600 -0.062 0.000 1.103 21 K CA -0.410 55.824 56.287 -0.088 0.000 0.966 21 K CB -0.299 32.157 32.500 -0.073 0.000 1.429 21 K HN 0.667 nan 8.250 nan 0.000 0.434 22 G N 3.253 112.020 108.800 -0.056 0.000 2.687 22 G HA2 -0.346 3.643 3.960 0.049 0.000 0.303 22 G HA3 -0.346 3.643 3.960 0.049 0.000 0.303 22 G C 0.015 174.895 174.900 -0.034 0.000 1.209 22 G CA 0.398 45.476 45.100 -0.036 0.000 0.968 22 G HN 0.715 nan 8.290 nan 0.000 0.549 23 D N 1.210 121.594 120.400 -0.027 0.000 2.501 23 D HA 0.221 4.890 4.640 0.049 0.000 0.224 23 D C 0.707 176.993 176.300 -0.024 0.000 1.202 23 D CA 0.188 54.176 54.000 -0.020 0.000 0.829 23 D CB 1.081 41.875 40.800 -0.011 0.000 1.023 23 D HN 0.531 nan 8.370 nan 0.000 0.499 24 K N 2.128 122.508 120.400 -0.034 0.000 2.203 24 K HA 0.366 4.716 4.320 0.049 0.000 0.251 24 K C -2.726 173.844 176.600 -0.051 0.000 0.944 24 K CA -1.925 54.340 56.287 -0.036 0.000 0.829 24 K CB 2.173 34.653 32.500 -0.034 0.000 1.125 24 K HN -0.295 nan 8.250 nan 0.000 0.430 25 P HA 0.024 nan 4.420 nan 0.000 0.266 25 P C -0.254 177.002 177.300 -0.073 0.000 1.195 25 P CA -0.080 62.986 63.100 -0.056 0.000 0.768 25 P CB 0.734 32.414 31.700 -0.035 0.000 0.838 26 G N 1.182 109.920 108.800 -0.103 0.000 2.588 26 G HA2 0.555 4.544 3.960 0.049 0.000 0.281 26 G HA3 0.555 4.544 3.960 0.049 0.000 0.281 26 G C -0.928 173.925 174.900 -0.078 0.000 1.236 26 G CA -0.386 44.647 45.100 -0.111 0.000 0.969 26 G HN 0.670 nan 8.290 nan 0.000 0.504 27 A N -0.692 122.083 122.820 -0.075 0.000 2.413 27 A HA 0.714 5.063 4.320 0.049 0.000 0.307 27 A C -0.096 177.449 177.584 -0.065 0.000 1.087 27 A CA -0.680 51.323 52.037 -0.058 0.000 0.750 27 A CB 1.096 20.067 19.000 -0.049 0.000 1.296 27 A HN 0.638 nan 8.150 nan 0.000 0.423 28 L N 1.553 122.745 121.223 -0.051 0.000 2.473 28 L HA 0.146 4.515 4.340 0.049 0.000 0.268 28 L C 0.603 177.425 176.870 -0.080 0.000 1.215 28 L CA -0.606 54.199 54.840 -0.058 0.000 0.823 28 L CB 0.347 42.384 42.059 -0.035 0.000 1.099 28 L HN 0.674 nan 8.230 nan 0.000 0.483 29 Q N 1.469 121.193 119.800 -0.128 0.000 2.443 29 Q HA 0.186 4.555 4.340 0.049 0.000 0.232 29 Q C -0.352 175.614 176.000 -0.056 0.000 1.026 29 Q CA -0.209 55.479 55.803 -0.192 0.000 0.924 29 Q CB 0.559 28.948 28.738 -0.581 0.000 1.256 29 Q HN 0.383 nan 8.270 nan 0.000 0.519 30 K N 0.845 121.242 120.400 -0.004 0.000 2.397 30 K HA 0.012 4.361 4.320 0.049 0.000 0.265 30 K C 0.527 177.222 176.600 0.159 0.000 0.982 30 K CA 0.258 56.587 56.287 0.070 0.000 0.931 30 K CB 0.145 32.693 32.500 0.080 0.000 0.943 30 K HN 0.684 nan 8.250 nan 0.000 0.501 31 T N -2.332 112.275 114.554 0.089 0.000 2.788 31 T HA 0.286 4.665 4.350 0.049 0.000 0.287 31 T C 0.052 174.779 174.700 0.045 0.000 1.007 31 T CA -0.997 61.139 62.100 0.060 0.000 1.005 31 T CB 0.834 69.707 68.868 0.007 0.000 1.012 31 T HN 0.146 nan 8.240 nan 0.000 0.530 32 V N 3.035 122.943 119.914 -0.009 0.000 2.325 32 V HA 0.355 4.505 4.120 0.049 0.000 0.280 32 V C -2.434 173.695 176.094 0.059 0.000 1.016 32 V CA -2.039 60.243 62.300 -0.030 0.000 0.818 32 V CB 0.793 32.530 31.823 -0.143 0.000 1.019 32 V HN 0.798 nan 8.190 nan 0.000 0.434 33 P HA 0.137 nan 4.420 nan 0.000 0.265 33 P C -0.892 176.561 177.300 0.254 0.000 1.193 33 P CA 0.276 63.462 63.100 0.144 0.000 0.765 33 P CB 0.189 31.947 31.700 0.097 0.000 0.823 34 F N 5.637 125.671 119.950 0.139 0.000 2.659 34 F HA 0.434 4.993 4.527 0.053 0.000 0.342 34 F C -2.623 173.263 175.800 0.143 0.000 1.168 34 F CA -2.723 55.345 58.000 0.113 0.000 1.003 34 F CB 1.999 41.051 39.000 0.087 0.000 1.267 34 F HN 0.157 nan 8.300 nan 0.000 0.463 35 P HA 0.245 nan 4.420 nan 0.000 0.288 35 P C -0.172 176.820 177.300 -0.513 0.000 1.363 35 P CA 0.046 62.975 63.100 -0.286 0.000 0.837 35 P CB 0.823 32.457 31.700 -0.110 0.000 0.981 36 H N 1.517 120.321 119.070 -0.443 0.000 2.422 36 H HA -0.158 4.426 4.556 0.048 0.000 0.298 36 H C 2.182 177.466 175.328 -0.074 0.000 1.098 36 H CA 2.673 58.571 56.048 -0.250 0.000 1.315 36 H CB -0.155 29.556 29.762 -0.084 0.000 1.382 36 H HN 0.413 nan 8.280 nan 0.000 0.523 37 S N 0.356 116.074 115.700 0.031 0.000 2.419 37 S HA -0.124 4.375 4.470 0.049 0.000 0.233 37 S C 1.699 176.269 174.600 -0.051 0.000 1.016 37 S CA 0.878 59.082 58.200 0.006 0.000 0.974 37 S CB 0.016 63.215 63.200 -0.003 0.000 0.786 37 S HN 0.300 nan 8.310 nan 0.000 0.492 38 K N 0.261 120.589 120.400 -0.121 0.000 2.487 38 K HA 0.066 4.415 4.320 0.049 0.000 0.192 38 K C 0.027 176.310 176.600 -0.528 0.000 1.027 38 K CA 0.498 56.616 56.287 -0.283 0.000 1.054 38 K CB -0.107 32.193 32.500 -0.333 0.000 0.824 38 K HN 0.640 nan 8.250 nan 0.000 0.510 39 H N -1.163 117.860 119.070 -0.078 0.000 2.510 39 H HA 0.252 4.839 4.556 0.051 0.000 0.266 39 H C 0.993 176.338 175.328 0.028 0.000 1.146 39 H CA -0.061 55.981 56.048 -0.011 0.000 0.993 39 H CB 0.830 30.592 29.762 0.000 0.000 1.727 39 H HN 0.098 nan 8.280 nan 0.000 0.590 40 A N 0.266 123.118 122.820 0.054 0.000 2.119 40 A HA -0.099 4.250 4.320 0.049 0.000 0.216 40 A C 2.194 179.814 177.584 0.059 0.000 1.152 40 A CA 1.441 53.519 52.037 0.068 0.000 0.708 40 A CB -0.530 18.491 19.000 0.035 0.000 0.805 40 A HN 0.481 nan 8.150 nan 0.000 0.460 41 T N -2.996 111.583 114.554 0.041 0.000 3.160 41 T HA 0.230 4.610 4.350 0.049 0.000 0.257 41 T C 0.322 175.058 174.700 0.061 0.000 1.147 41 T CA 0.379 62.502 62.100 0.038 0.000 1.064 41 T CB -0.422 68.456 68.868 0.016 0.000 0.949 41 T HN -0.022 nan 8.240 nan 0.000 0.526 42 V N 2.423 122.394 119.914 0.094 0.000 2.435 42 V HA 0.335 4.485 4.120 0.049 0.000 0.290 42 V C 0.238 176.395 176.094 0.104 0.000 1.030 42 V CA -1.227 61.135 62.300 0.103 0.000 0.881 42 V CB 1.615 33.525 31.823 0.144 0.000 0.983 42 V HN 0.344 nan 8.190 nan 0.000 0.445 43 E N 1.661 121.911 120.200 0.083 0.000 2.415 43 E HA 0.003 4.382 4.350 0.049 0.000 0.262 43 E C 1.072 177.740 176.600 0.113 0.000 1.038 43 E CA 0.008 56.459 56.400 0.085 0.000 0.921 43 E CB 0.895 30.635 29.700 0.066 0.000 0.950 43 E HN 0.853 nan 8.360 nan 0.000 0.438 44 C N 2.147 121.528 119.300 0.134 0.000 2.413 44 C HA -0.182 4.308 4.460 0.049 0.000 0.276 44 C C 2.330 177.438 174.990 0.197 0.000 1.248 44 C CA 1.062 60.203 59.018 0.206 0.000 1.742 44 C CB -1.126 26.723 27.740 0.181 0.000 2.017 44 C HN 0.829 nan 8.230 nan 0.000 0.481 45 A N -0.302 122.598 122.820 0.133 0.000 2.216 45 A HA -0.181 4.169 4.320 0.049 0.000 0.214 45 A C 2.141 179.785 177.584 0.101 0.000 1.160 45 A CA 1.383 53.490 52.037 0.117 0.000 0.725 45 A CB -0.678 18.372 19.000 0.083 0.000 0.784 45 A HN 0.764 nan 8.150 nan 0.000 0.472 46 Q N -0.976 118.870 119.800 0.077 0.000 2.079 46 Q HA -0.180 4.190 4.340 0.049 0.000 0.200 46 Q C 1.844 177.857 176.000 0.022 0.000 0.974 46 Q CA 2.194 58.027 55.803 0.049 0.000 0.840 46 Q CB -0.216 28.544 28.738 0.037 0.000 0.898 46 Q HN 0.696 nan 8.270 nan 0.000 0.430 47 C N -0.496 118.785 119.300 -0.031 0.000 2.524 47 C HA 0.104 4.594 4.460 0.049 0.000 0.284 47 C C 0.920 175.797 174.990 -0.189 0.000 1.346 47 C CA -0.360 58.557 59.018 -0.169 0.000 1.739 47 C CB -0.500 27.036 27.740 -0.340 0.000 2.119 47 C HN 0.447 nan 8.230 nan 0.000 0.501 48 H N 1.683 120.781 119.070 0.047 0.000 2.855 48 H HA 0.098 4.682 4.556 0.047 0.000 0.238 48 H C 0.967 176.284 175.328 -0.017 0.000 1.847 48 H CA 0.337 56.385 56.048 -0.001 0.000 1.368 48 H CB -0.568 29.196 29.762 0.003 0.000 1.758 48 H HN 0.762 nan 8.280 nan 0.000 0.546 49 H N -0.582 118.517 119.070 0.048 0.000 2.551 49 H HA -0.016 4.568 4.556 0.046 0.000 0.266 49 H C 1.264 176.614 175.328 0.037 0.000 0.977 49 H CA 0.903 56.968 56.048 0.029 0.000 1.163 49 H CB 0.313 30.075 29.762 -0.001 0.000 1.381 49 H HN 0.266 nan 8.280 nan 0.000 0.581 50 T N -2.281 112.069 114.554 -0.340 0.000 3.176 50 T HA 0.113 4.492 4.350 0.049 0.000 0.263 50 T C 1.454 176.104 174.700 -0.083 0.000 1.021 50 T CA -0.246 61.732 62.100 -0.202 0.000 0.905 50 T CB -0.223 68.473 68.868 -0.286 0.000 1.057 50 T HN 0.221 nan 8.240 nan 0.000 0.558 51 L N 1.539 122.742 121.223 -0.033 0.000 2.042 51 L HA -0.004 4.365 4.340 0.049 0.000 0.210 51 L C 2.477 179.339 176.870 -0.013 0.000 1.076 51 L CA 1.866 56.699 54.840 -0.011 0.000 0.749 51 L CB -0.543 41.532 42.059 0.026 0.000 0.893 51 L HN 0.319 nan 8.230 nan 0.000 0.432 52 E N -0.623 119.575 120.200 -0.003 0.000 2.015 52 E HA -0.212 4.168 4.350 0.049 0.000 0.191 52 E C 2.110 178.704 176.600 -0.010 0.000 0.991 52 E CA 1.226 57.625 56.400 -0.002 0.000 0.802 52 E CB -0.206 29.499 29.700 0.008 0.000 0.759 52 E HN 0.581 nan 8.360 nan 0.000 0.447 53 A N 1.459 124.271 122.820 -0.013 0.000 1.986 53 A HA -0.198 4.151 4.320 0.049 0.000 0.220 53 A C 1.505 179.073 177.584 -0.026 0.000 1.171 53 A CA 1.853 53.878 52.037 -0.019 0.000 0.640 53 A CB -0.325 18.661 19.000 -0.022 0.000 0.811 53 A HN 0.161 nan 8.150 nan 0.000 0.451 54 D N -1.276 119.104 120.400 -0.033 0.000 2.328 54 D HA 0.290 4.959 4.640 0.049 0.000 0.226 54 D C 1.320 177.603 176.300 -0.028 0.000 1.066 54 D CA 0.960 54.940 54.000 -0.034 0.000 0.861 54 D CB -0.173 40.600 40.800 -0.045 0.000 0.912 54 D HN 0.588 nan 8.370 nan 0.000 0.521 55 G N 0.324 109.111 108.800 -0.022 0.000 2.153 55 G HA2 -0.236 3.754 3.960 0.049 0.000 0.252 55 G HA3 -0.236 3.754 3.960 0.049 0.000 0.252 55 G C 1.149 176.037 174.900 -0.020 0.000 0.994 55 G CA 0.404 45.493 45.100 -0.018 0.000 0.698 55 G HN 0.799 nan 8.290 nan 0.000 0.521 56 G N -1.889 106.896 108.800 -0.024 0.000 2.176 56 G HA2 0.202 4.192 3.960 0.049 0.000 0.253 56 G HA3 0.202 4.192 3.960 0.049 0.000 0.253 56 G C 0.803 175.677 174.900 -0.043 0.000 0.979 56 G CA 1.159 46.242 45.100 -0.028 0.000 0.641 56 G HN 2.302 nan 8.290 nan 0.000 0.530 57 A N -0.211 122.582 122.820 -0.046 0.000 2.340 57 A HA 0.715 5.064 4.320 0.049 0.000 0.268 57 A C 0.412 177.945 177.584 -0.084 0.000 1.100 57 A CA 0.162 52.164 52.037 -0.059 0.000 0.803 57 A CB 1.205 20.178 19.000 -0.044 0.000 1.043 57 A HN 1.112 nan 8.150 nan 0.000 0.488 58 V N 3.507 123.348 119.914 -0.121 0.000 2.364 58 V HA 0.222 4.371 4.120 0.049 0.000 0.272 58 V C 0.312 176.344 176.094 -0.102 0.000 1.036 58 V CA -0.265 61.922 62.300 -0.189 0.000 0.880 58 V CB 0.721 32.327 31.823 -0.361 0.000 0.991 58 V HN 0.866 nan 8.190 nan 0.000 0.460 59 K N 3.819 124.186 120.400 -0.054 0.000 2.123 59 K HA 0.488 4.837 4.320 0.049 0.000 0.259 59 K C -0.140 176.486 176.600 0.044 0.000 0.960 59 K CA -0.861 55.422 56.287 -0.007 0.000 0.872 59 K CB 1.821 34.313 32.500 -0.012 0.000 1.079 59 K HN 0.530 nan 8.250 nan 0.000 0.440 60 K N 0.708 121.149 120.400 0.068 0.000 2.414 60 K HA -0.031 4.319 4.320 0.049 0.000 0.272 60 K C 0.906 177.573 176.600 0.111 0.000 0.993 60 K CA -0.413 55.946 56.287 0.119 0.000 0.964 60 K CB 0.408 32.984 32.500 0.126 0.000 0.925 60 K HN 0.690 nan 8.250 nan 0.000 0.487 61 C N 0.989 120.366 119.300 0.127 0.000 2.411 61 C HA -0.115 4.374 4.460 0.049 0.000 0.279 61 C C 2.324 177.407 174.990 0.156 0.000 1.288 61 C CA 1.304 60.379 59.018 0.095 0.000 1.764 61 C CB -1.219 26.445 27.740 -0.127 0.000 1.974 61 C HN 0.916 nan 8.230 nan 0.000 0.498 62 T N -2.854 111.793 114.554 0.155 0.000 3.086 62 T HA 0.049 4.429 4.350 0.049 0.000 0.250 62 T C 0.500 175.251 174.700 0.085 0.000 1.074 62 T CA 0.174 62.362 62.100 0.147 0.000 0.988 62 T CB -0.574 68.394 68.868 0.166 0.000 0.988 62 T HN 0.397 nan 8.240 nan 0.000 0.530 63 T N 3.544 118.137 114.554 0.065 0.000 2.897 63 T HA 0.019 4.398 4.350 0.049 0.000 0.304 63 T C 0.492 175.196 174.700 0.007 0.000 1.051 63 T CA 0.357 62.475 62.100 0.030 0.000 1.132 63 T CB 0.285 69.163 68.868 0.016 0.000 1.066 63 T HN 0.516 nan 8.240 nan 0.000 0.518 64 S N 1.807 117.508 115.700 0.003 0.000 2.537 64 S HA 0.378 4.878 4.470 0.049 0.000 0.286 64 S C 1.570 176.155 174.600 -0.026 0.000 1.299 64 S CA 0.570 58.765 58.200 -0.009 0.000 1.067 64 S CB -0.400 62.797 63.200 -0.005 0.000 0.864 64 S HN 1.319 nan 8.310 nan 0.000 0.494 65 G N 2.962 111.738 108.800 -0.040 0.000 2.195 65 G HA2 -0.250 3.740 3.960 0.049 0.000 0.246 65 G HA3 -0.250 3.740 3.960 0.049 0.000 0.246 65 G C 0.621 175.460 174.900 -0.102 0.000 0.984 65 G CA 0.133 45.198 45.100 -0.058 0.000 0.633 65 G HN 0.829 nan 8.290 nan 0.000 0.525 66 C N -0.647 118.582 119.300 -0.119 0.000 2.547 66 C HA 0.596 5.085 4.460 0.049 0.000 0.069 66 C C 0.893 175.667 174.990 -0.360 0.000 2.301 66 C CA -0.227 58.645 59.018 -0.244 0.000 1.723 66 C CB -0.196 27.464 27.740 -0.133 0.000 2.679 66 C HN 0.471 nan 8.230 nan 0.000 0.342 67 H N 2.071 121.140 119.070 -0.001 0.000 2.652 67 H HA 0.178 4.759 4.556 0.041 0.000 0.233 67 H C -0.504 174.837 175.328 0.021 0.000 1.762 67 H CA 0.271 56.319 56.048 0.001 0.000 1.285 67 H CB -0.396 29.349 29.762 -0.027 0.000 1.668 67 H HN 0.664 nan 8.280 nan 0.000 0.550 68 D N -0.518 119.910 120.400 0.048 0.000 2.431 68 D HA -0.034 4.635 4.640 0.049 0.000 0.213 68 D C 0.817 177.137 176.300 0.033 0.000 1.130 68 D CA -0.304 53.721 54.000 0.041 0.000 0.834 68 D CB 0.209 41.014 40.800 0.008 0.000 0.985 68 D HN 0.078 nan 8.370 nan 0.000 0.504 69 S N 0.248 115.970 115.700 0.036 0.000 2.562 69 S HA 0.199 4.699 4.470 0.049 0.000 0.281 69 S C 0.928 175.545 174.600 0.029 0.000 1.333 69 S CA -0.469 57.742 58.200 0.019 0.000 1.052 69 S CB 0.431 63.636 63.200 0.008 0.000 0.884 69 S HN 0.285 nan 8.310 nan 0.000 0.506 70 L N 2.070 123.301 121.223 0.014 0.000 2.667 70 L HA 0.375 4.744 4.340 0.049 0.000 0.232 70 L C 0.612 177.491 176.870 0.015 0.000 1.138 70 L CA -0.158 54.697 54.840 0.024 0.000 0.921 70 L CB -0.104 41.969 42.059 0.024 0.000 1.180 70 L HN 0.535 nan 8.230 nan 0.000 0.487 71 E N 1.594 121.777 120.200 -0.029 0.000 2.354 71 E HA 0.031 4.411 4.350 0.049 0.000 0.269 71 E C 0.135 176.694 176.600 -0.069 0.000 1.036 71 E CA -0.494 55.837 56.400 -0.114 0.000 0.876 71 E CB 0.677 30.265 29.700 -0.187 0.000 1.009 71 E HN -0.307 nan 8.360 nan 0.000 0.416 72 F N 1.333 121.282 119.950 -0.002 0.000 2.444 72 F HA 0.368 4.897 4.527 0.003 0.000 0.331 72 F C 0.485 176.283 175.800 -0.004 0.000 1.167 72 F CA -0.758 57.237 58.000 -0.008 0.000 1.262 72 F CB 0.602 39.595 39.000 -0.011 0.000 1.196 72 F HN -0.441 nan 8.300 nan 0.000 0.583 73 R N 2.302 122.965 120.500 0.271 0.000 2.234 73 R HA 0.213 4.582 4.340 0.049 0.000 0.324 73 R C -1.211 175.237 176.300 0.247 0.000 1.054 73 R CA -0.250 55.940 56.100 0.150 0.000 0.912 73 R CB 0.343 30.703 30.300 0.101 0.000 1.030 73 R HN 0.908 nan 8.270 nan 0.000 0.455 74 D N 2.033 122.513 120.400 0.133 0.000 2.846 74 D HA 0.228 4.898 4.640 0.049 0.000 0.273 74 D C 0.339 176.684 176.300 0.074 0.000 1.145 74 D CA -0.582 53.512 54.000 0.156 0.000 1.091 74 D CB 1.365 42.266 40.800 0.168 0.000 1.364 74 D HN 0.327 nan 8.370 nan 0.000 0.613 75 K N -0.204 120.235 120.400 0.065 0.000 2.062 75 K HA 0.030 4.379 4.320 0.049 0.000 0.205 75 K C 1.773 178.386 176.600 0.021 0.000 1.051 75 K CA 1.144 57.455 56.287 0.040 0.000 0.941 75 K CB -0.127 32.396 32.500 0.038 0.000 0.719 75 K HN 0.331 nan 8.250 nan 0.000 0.440 76 A N 2.582 125.408 122.820 0.010 0.000 1.883 76 A HA -0.202 4.147 4.320 0.049 0.000 0.217 76 A C 1.593 179.169 177.584 -0.014 0.000 1.186 76 A CA 2.194 54.227 52.037 -0.007 0.000 0.624 76 A CB -0.524 18.463 19.000 -0.022 0.000 0.822 76 A HN 0.514 nan 8.150 nan 0.000 0.444 77 N N -0.823 117.863 118.700 -0.024 0.000 2.203 77 N HA 0.353 5.123 4.740 0.049 0.000 0.207 77 N C 1.077 176.583 175.510 -0.007 0.000 1.130 77 N CA 0.861 53.895 53.050 -0.027 0.000 0.861 77 N CB -0.448 38.003 38.487 -0.059 0.000 1.005 77 N HN 0.302 nan 8.380 nan 0.000 0.507 78 A N 1.389 124.214 122.820 0.008 0.000 2.023 78 A HA -0.205 4.144 4.320 0.049 0.000 0.223 78 A C 1.757 179.353 177.584 0.019 0.000 1.180 78 A CA 1.457 53.508 52.037 0.022 0.000 0.659 78 A CB -0.309 18.707 19.000 0.027 0.000 0.817 78 A HN 0.238 nan 8.150 nan 0.000 0.466 79 K N -0.118 120.290 120.400 0.012 0.000 2.440 79 K HA 0.081 4.430 4.320 0.049 0.000 0.206 79 K C -0.586 176.020 176.600 0.010 0.000 1.025 79 K CA -0.181 56.113 56.287 0.011 0.000 1.135 79 K CB 0.143 32.648 32.500 0.008 0.000 0.856 79 K HN 0.431 nan 8.250 nan 0.000 0.502 80 D N 2.195 122.600 120.400 0.009 0.000 2.339 80 D HA 0.052 4.721 4.640 0.049 0.000 0.256 80 D C 1.047 177.366 176.300 0.032 0.000 1.214 80 D CA -0.135 53.872 54.000 0.012 0.000 0.877 80 D CB 0.804 41.603 40.800 -0.000 0.000 1.111 80 D HN -0.393 nan 8.370 nan 0.000 0.478 81 I N 1.375 121.973 120.570 0.046 0.000 2.830 81 I HA 0.042 4.242 4.170 0.049 0.000 0.263 81 I C 1.201 177.442 176.117 0.207 0.000 1.230 81 I CA 0.773 62.131 61.300 0.097 0.000 1.480 81 I CB 0.043 38.098 38.000 0.093 0.000 1.095 81 I HN -0.160 nan 8.210 nan 0.000 0.455 82 K N 1.538 122.010 120.400 0.119 0.000 2.432 82 K HA 0.201 4.551 4.320 0.049 0.000 0.196 82 K C 0.757 177.437 176.600 0.134 0.000 1.038 82 K CA 0.326 56.682 56.287 0.115 0.000 0.986 82 K CB -0.005 32.504 32.500 0.015 0.000 0.782 82 K HN 0.403 nan 8.250 nan 0.000 0.485 83 L N 1.445 122.725 121.223 0.094 0.000 2.397 83 L HA -0.026 4.343 4.340 0.049 0.000 0.271 83 L C 0.551 177.468 176.870 0.078 0.000 1.148 83 L CA -0.621 54.258 54.840 0.064 0.000 0.825 83 L CB 0.867 42.943 42.059 0.030 0.000 1.117 83 L HN -0.619 nan 8.230 nan 0.000 0.456 84 V N -0.048 119.922 119.914 0.093 0.000 2.548 84 V HA -0.280 nan 4.120 nan 0.000 0.249 84 V C 1.811 177.966 176.094 0.101 0.000 1.055 84 V CA 1.593 63.990 62.300 0.161 0.000 1.065 84 V CB -0.366 31.584 31.823 0.212 0.000 0.681 84 V HN 0.315 8.539 8.190 0.058 0.000 0.462 85 E N 0.405 120.589 120.200 -0.027 0.000 2.085 85 E HA -0.254 4.125 4.350 0.049 0.000 0.194 85 E C 1.780 178.272 176.600 -0.179 0.000 0.994 85 E CA 2.073 58.343 56.400 -0.217 0.000 0.801 85 E CB -0.334 29.257 29.700 -0.181 0.000 0.743 85 E HN 0.465 nan 8.360 nan 0.000 0.453 86 N N 0.259 118.928 118.700 -0.051 0.000 2.171 86 N HA -0.111 4.659 4.740 0.049 0.000 0.184 86 N C 1.636 177.104 175.510 -0.070 0.000 1.021 86 N CA 1.227 54.265 53.050 -0.021 0.000 0.854 86 N CB -0.362 38.127 38.487 0.002 0.000 0.994 86 N HN 0.206 nan 8.380 nan 0.000 0.426 87 A N 0.235 122.961 122.820 -0.158 0.000 1.873 87 A HA -0.107 4.242 4.320 0.049 0.000 0.215 87 A C 1.882 179.256 177.584 -0.350 0.000 1.186 87 A CA 1.076 52.855 52.037 -0.431 0.000 0.616 87 A CB -0.832 17.649 19.000 -0.865 0.000 0.823 87 A HN 0.301 nan 8.150 nan 0.000 0.442 88 Y N -0.961 119.221 120.300 -0.197 0.000 2.286 88 Y HA -0.077 4.498 4.550 0.042 0.000 0.293 88 Y C 2.447 178.334 175.900 -0.022 0.000 1.124 88 Y CA 1.549 59.564 58.100 -0.142 0.000 1.178 88 Y CB -0.482 37.904 38.460 -0.124 0.000 1.010 88 Y HN 0.480 nan 8.280 nan 0.000 0.536 89 H N -1.327 117.778 119.070 0.059 0.000 2.357 89 H HA -0.138 4.454 4.556 0.060 0.000 0.301 89 H C 1.986 177.286 175.328 -0.047 0.000 1.082 89 H CA 1.324 57.377 56.048 0.008 0.000 1.342 89 H CB 0.028 29.809 29.762 0.032 0.000 1.389 89 H HN 0.247 nan 8.280 nan 0.000 0.511 90 T N 0.454 115.046 114.554 0.063 0.000 2.684 90 T HA -0.239 4.140 4.350 0.049 0.000 0.267 90 T C 1.968 176.623 174.700 -0.075 0.000 1.036 90 T CA 1.607 63.693 62.100 -0.023 0.000 1.148 90 T CB -0.218 68.617 68.868 -0.054 0.000 0.863 90 T HN 0.420 nan 8.240 nan 0.000 0.436 91 Q N -0.271 119.460 119.800 -0.116 0.000 2.016 91 Q HA -0.118 4.251 4.340 0.049 0.000 0.200 91 Q C 2.419 178.321 176.000 -0.163 0.000 0.978 91 Q CA 1.804 57.513 55.803 -0.156 0.000 0.833 91 Q CB -0.272 28.333 28.738 -0.223 0.000 0.895 91 Q HN 0.561 nan 8.270 nan 0.000 0.427 92 C N -0.110 119.095 119.300 -0.160 0.000 2.500 92 C HA 0.070 4.559 4.460 0.049 0.000 0.279 92 C C 2.526 177.278 174.990 -0.396 0.000 1.288 92 C CA 0.089 58.937 59.018 -0.283 0.000 1.710 92 C CB -0.777 26.849 27.740 -0.189 0.000 2.052 92 C HN 0.558 nan 8.230 nan 0.000 0.488 93 I N 1.447 121.896 120.570 -0.202 0.000 2.286 93 I HA -0.129 4.070 4.170 0.049 0.000 0.245 93 I C 1.983 178.044 176.117 -0.094 0.000 1.104 93 I CA 1.470 62.680 61.300 -0.149 0.000 1.397 93 I CB -0.626 37.296 38.000 -0.130 0.000 1.072 93 I HN 0.258 nan 8.210 nan 0.000 0.417 94 D N 0.370 120.721 120.400 -0.082 0.000 2.117 94 D HA -0.201 4.469 4.640 0.049 0.000 0.197 94 D C 2.195 178.482 176.300 -0.022 0.000 0.987 94 D CA 1.090 55.066 54.000 -0.041 0.000 0.829 94 D CB -0.426 40.350 40.800 -0.040 0.000 0.961 94 D HN 0.362 nan 8.370 nan 0.000 0.460 95 C N 0.096 119.369 119.300 -0.044 0.000 2.466 95 C HA -0.079 4.410 4.460 0.049 0.000 0.278 95 C C 2.440 177.498 174.990 0.114 0.000 1.288 95 C CA 0.780 59.809 59.018 0.019 0.000 1.722 95 C CB -1.236 26.519 27.740 0.026 0.000 2.017 95 C HN 0.429 nan 8.230 nan 0.000 0.488 96 H N -0.048 119.040 119.070 0.031 0.000 2.387 96 H HA -0.161 4.425 4.556 0.050 0.000 0.299 96 H C 2.292 177.626 175.328 0.011 0.000 1.090 96 H CA 1.711 57.775 56.048 0.028 0.000 1.332 96 H CB 0.019 29.800 29.762 0.032 0.000 1.386 96 H HN 0.493 nan 8.280 nan 0.000 0.516 97 K N 1.016 121.490 120.400 0.123 0.000 2.025 97 K HA -0.092 4.257 4.320 0.049 0.000 0.207 97 K C 2.437 179.065 176.600 0.046 0.000 1.049 97 K CA 1.023 57.348 56.287 0.063 0.000 0.933 97 K CB -0.090 32.429 32.500 0.031 0.000 0.714 97 K HN 0.204 nan 8.250 nan 0.000 0.438 98 A N 1.069 123.915 122.820 0.043 0.000 1.883 98 A HA -0.151 4.199 4.320 0.049 0.000 0.217 98 A C 2.144 179.748 177.584 0.034 0.000 1.186 98 A CA 1.591 53.646 52.037 0.031 0.000 0.624 98 A CB -0.787 18.228 19.000 0.026 0.000 0.822 98 A HN 0.331 nan 8.150 nan 0.000 0.444 99 L N -0.836 120.417 121.223 0.049 0.000 2.046 99 L HA -0.195 4.174 4.340 0.049 0.000 0.208 99 L C 2.638 179.522 176.870 0.022 0.000 1.077 99 L CA 1.898 56.761 54.840 0.037 0.000 0.747 99 L CB -0.435 41.654 42.059 0.049 0.000 0.896 99 L HN 0.435 nan 8.230 nan 0.000 0.432 100 K N 0.237 120.653 120.400 0.026 0.000 2.147 100 K HA -0.207 4.143 4.320 0.049 0.000 0.205 100 K C 2.253 178.859 176.600 0.010 0.000 1.049 100 K CA 1.104 57.399 56.287 0.012 0.000 0.936 100 K CB 0.082 32.591 32.500 0.015 0.000 0.722 100 K HN 0.057 nan 8.250 nan 0.000 0.446 101 K N 0.601 121.010 120.400 0.014 0.000 2.228 101 K HA -0.092 4.257 4.320 0.049 0.000 0.202 101 K C 0.401 177.005 176.600 0.007 0.000 1.051 101 K CA 1.108 57.401 56.287 0.010 0.000 0.960 101 K CB 0.223 32.730 32.500 0.011 0.000 0.743 101 K HN 0.095 nan 8.250 nan 0.000 0.458 102 D N 0.963 121.367 120.400 0.008 0.000 2.328 102 D HA 0.035 4.704 4.640 0.049 0.000 0.226 102 D C -0.135 176.167 176.300 0.002 0.000 1.066 102 D CA 0.209 54.212 54.000 0.006 0.000 0.861 102 D CB 0.250 41.054 40.800 0.008 0.000 0.912 102 D HN 0.063 nan 8.370 nan 0.000 0.521 103 K N 0.085 120.485 120.400 0.001 0.000 3.069 103 K HA -0.207 4.143 4.320 0.049 0.000 0.267 103 K C -0.220 176.376 176.600 -0.007 0.000 1.082 103 K CA 0.683 56.968 56.287 -0.003 0.000 0.782 103 K CB -1.173 31.325 32.500 -0.003 0.000 1.230 103 K HN 0.314 nan 8.250 nan 0.000 0.488 104 K N 0.595 120.992 120.400 -0.006 0.000 2.087 104 K HA 0.345 4.694 4.320 0.049 0.000 0.255 104 K C -2.332 174.255 176.600 -0.022 0.000 0.988 104 K CA -1.903 54.377 56.287 -0.011 0.000 0.915 104 K CB 0.598 33.096 32.500 -0.004 0.000 1.043 104 K HN -0.188 nan 8.250 nan 0.000 0.457 105 P HA -0.044 nan 4.420 nan 0.000 0.265 105 P C -0.476 176.786 177.300 -0.063 0.000 1.187 105 P CA 0.300 63.370 63.100 -0.050 0.000 0.766 105 P CB 0.676 32.344 31.700 -0.054 0.000 0.820 106 T N 0.277 114.772 114.554 -0.099 0.000 2.711 106 T HA 0.659 5.039 4.350 0.049 0.000 0.302 106 T C -0.498 174.024 174.700 -0.297 0.000 1.373 106 T CA -0.308 61.703 62.100 -0.148 0.000 1.000 106 T CB 0.830 69.651 68.868 -0.077 0.000 1.483 106 T HN 0.361 nan 8.240 nan 0.000 0.499 107 G N 0.902 109.297 108.800 -0.676 0.000 2.887 107 G HA2 0.770 4.759 3.960 0.049 0.000 0.277 107 G HA3 0.770 4.759 3.960 0.049 0.000 0.277 107 G C -2.730 171.819 174.900 -0.585 0.000 1.346 107 G CA -1.405 43.175 45.100 -0.866 0.000 1.058 107 G HN 0.651 nan 8.290 nan 0.000 0.535 108 P HA 0.136 nan 4.420 nan 0.000 0.271 108 P C 0.377 177.781 177.300 0.174 0.000 1.216 108 P CA 0.194 63.306 63.100 0.021 0.000 0.776 108 P CB 1.312 33.047 31.700 0.058 0.000 0.881 109 T N -1.682 112.925 114.554 0.088 0.000 2.975 109 T HA 0.393 4.773 4.350 0.049 0.000 0.257 109 T C 0.729 175.447 174.700 0.030 0.000 1.003 109 T CA -0.163 61.982 62.100 0.075 0.000 0.932 109 T CB 0.112 69.013 68.868 0.055 0.000 1.087 109 T HN 0.460 nan 8.240 nan 0.000 0.512 110 A N 0.672 123.512 122.820 0.033 0.000 2.301 110 A HA 0.590 4.939 4.320 0.049 0.000 0.312 110 A C 1.662 179.275 177.584 0.048 0.000 1.182 110 A CA -0.649 51.404 52.037 0.028 0.000 0.826 110 A CB 0.064 19.078 19.000 0.024 0.000 1.134 110 A HN 0.475 nan 8.150 nan 0.000 0.501 111 C N 2.019 121.354 119.300 0.059 0.000 2.363 111 C HA -0.195 4.294 4.460 0.049 0.000 0.274 111 C C 2.590 177.679 174.990 0.165 0.000 1.183 111 C CA 1.597 60.695 59.018 0.133 0.000 1.771 111 C CB -1.490 26.306 27.740 0.093 0.000 2.059 111 C HN 0.990 nan 8.230 nan 0.000 0.455 112 G N -0.702 108.156 108.800 0.096 0.000 2.813 112 G HA2 -0.034 3.955 3.960 0.049 0.000 0.209 112 G HA3 -0.034 3.955 3.960 0.049 0.000 0.209 112 G C 1.556 176.499 174.900 0.073 0.000 1.150 112 G CA 0.270 45.422 45.100 0.087 0.000 0.785 112 G HN 0.490 nan 8.290 nan 0.000 0.535 113 K N -0.478 119.959 120.400 0.063 0.000 2.361 113 K HA 0.212 4.561 4.320 0.049 0.000 0.194 113 K C 1.660 178.287 176.600 0.046 0.000 1.032 113 K CA -0.057 56.257 56.287 0.045 0.000 1.048 113 K CB 0.079 32.598 32.500 0.031 0.000 0.842 113 K HN 0.302 nan 8.250 nan 0.000 0.526 114 C N 0.114 119.441 119.300 0.044 0.000 2.469 114 C HA 0.145 4.634 4.460 0.049 0.000 0.309 114 C C 0.913 175.861 174.990 -0.070 0.000 1.385 114 C CA -0.134 58.874 59.018 -0.017 0.000 1.890 114 C CB -0.162 27.530 27.740 -0.080 0.000 2.245 114 C HN 0.353 nan 8.230 nan 0.000 0.530 115 H N 1.507 120.605 119.070 0.047 0.000 3.014 115 H HA 0.148 4.732 4.556 0.046 0.000 0.266 115 H C 1.045 176.388 175.328 0.025 0.000 1.455 115 H CA 0.887 56.954 56.048 0.032 0.000 1.402 115 H CB 0.251 30.030 29.762 0.029 0.000 1.626 115 H HN 0.638 nan 8.280 nan 0.000 0.520 116 T N -1.181 113.435 114.554 0.104 0.000 2.975 116 T HA 0.063 4.442 4.350 0.049 0.000 0.257 116 T C 0.824 175.556 174.700 0.053 0.000 1.003 116 T CA -0.153 61.989 62.100 0.070 0.000 0.932 116 T CB 0.430 69.328 68.868 0.051 0.000 1.087 116 T HN 0.188 nan 8.240 nan 0.000 0.512 117 T N 3.347 117.933 114.554 0.053 0.000 2.842 117 T HA 0.684 5.063 4.350 0.049 0.000 0.308 117 T C -0.714 174.003 174.700 0.028 0.000 1.041 117 T CA -0.364 61.756 62.100 0.034 0.000 0.964 117 T CB 0.599 69.484 68.868 0.027 0.000 0.972 117 T HN 0.660 nan 8.240 nan 0.000 0.460 118 N N 0.000 118.712 118.700 0.021 0.000 1.763 118 N HA 0.000 4.769 4.740 0.049 0.000 0.220 118 N CA 0.000 53.057 53.050 0.012 0.000 0.885 118 N CB 0.000 38.494 38.487 0.011 0.000 1.341 118 N HN 0.000 nan 8.380 nan 0.000 0.667