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 1wm6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRDPFMEALG LKVLHLAPGE AVVAGEVRAD HLNLHGTAHG GFLYALADSA DATA SEQUENCE FALASNTRGP AVALSCRMDY FRPLGAGARV EARAVEVNLS RRTATYRVEV DATA SEQUENCE VSEGKLVALF TGTVFRL 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 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.016 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 2 R N 1.013 121.511 120.500 -0.004 0.000 2.265 2 R HA 0.295 4.635 4.340 0.000 0.000 0.314 2 R C -0.789 175.518 176.300 0.011 0.000 1.053 2 R CA -0.425 55.676 56.100 0.002 0.000 0.931 2 R CB 0.543 30.846 30.300 0.005 0.000 1.024 2 R HN 0.415 nan 8.270 nan 0.000 0.457 3 D N 4.589 124.998 120.400 0.016 0.000 2.412 3 D HA 0.146 4.786 4.640 0.000 0.000 0.224 3 D C -1.799 174.538 176.300 0.062 0.000 1.093 3 D CA -2.262 51.761 54.000 0.038 0.000 0.850 3 D CB 1.735 42.557 40.800 0.036 0.000 1.046 3 D HN 0.184 nan 8.370 nan 0.000 0.507 4 P HA -0.170 nan 4.420 nan 0.000 0.215 4 P C 1.312 178.701 177.300 0.149 0.000 1.163 4 P CA 0.803 63.962 63.100 0.098 0.000 0.894 4 P CB 0.027 31.785 31.700 0.097 0.000 0.791 5 F N -0.751 119.209 119.950 0.018 0.000 2.134 5 F HA -0.124 4.403 4.527 0.000 0.000 0.299 5 F C 2.254 178.070 175.800 0.027 0.000 1.097 5 F CA 1.458 59.474 58.000 0.027 0.000 1.264 5 F CB -0.772 38.243 39.000 0.025 0.000 1.001 5 F HN -0.202 nan 8.300 nan 0.000 0.479 6 M N -0.405 119.205 119.600 0.017 0.000 2.117 6 M HA -0.220 4.260 4.480 0.000 0.000 0.262 6 M C 2.105 178.352 176.300 -0.088 0.000 1.065 6 M CA 1.819 57.065 55.300 -0.089 0.000 1.114 6 M CB -0.550 32.035 32.600 -0.025 0.000 1.361 6 M HN 0.149 nan 8.290 nan 0.000 0.408 7 E N 0.207 120.388 120.200 -0.031 0.000 2.106 7 E HA -0.128 4.223 4.350 0.000 0.000 0.192 7 E C 2.033 178.622 176.600 -0.018 0.000 0.984 7 E CA 1.080 57.472 56.400 -0.014 0.000 0.806 7 E CB -0.069 29.636 29.700 0.008 0.000 0.750 7 E HN 0.487 nan 8.360 nan 0.000 0.458 8 A N 0.887 123.686 122.820 -0.036 0.000 1.972 8 A HA -0.121 4.199 4.320 0.000 0.000 0.219 8 A C 1.987 179.554 177.584 -0.028 0.000 1.169 8 A CA 0.946 52.967 52.037 -0.026 0.000 0.635 8 A CB -0.304 18.694 19.000 -0.002 0.000 0.810 8 A HN 0.157 nan 8.150 nan 0.000 0.446 9 L N -1.571 119.585 121.223 -0.111 0.000 2.567 9 L HA 0.204 4.544 4.340 0.000 0.000 0.225 9 L C 1.541 178.500 176.870 0.148 0.000 1.119 9 L CA 0.555 55.415 54.840 0.032 0.000 0.871 9 L CB -0.439 41.505 42.059 -0.193 0.000 1.036 9 L HN 0.571 nan 8.230 nan 0.000 0.459 10 G N 1.378 110.213 108.800 0.058 0.000 2.160 10 G HA2 -0.263 3.697 3.960 0.000 0.000 0.244 10 G HA3 -0.263 3.697 3.960 0.000 0.000 0.244 10 G C 0.133 175.064 174.900 0.053 0.000 1.022 10 G CA -0.149 44.993 45.100 0.070 0.000 0.741 10 G HN 0.246 nan 8.290 nan 0.000 0.508 11 L N -0.072 121.149 121.223 -0.004 0.000 2.397 11 L HA 0.506 4.846 4.340 0.000 0.000 0.271 11 L C 0.434 177.290 176.870 -0.023 0.000 1.148 11 L CA -0.355 54.465 54.840 -0.033 0.000 0.825 11 L CB 0.791 42.787 42.059 -0.104 0.000 1.117 11 L HN -0.063 nan 8.230 nan 0.000 0.456 12 K N 2.432 122.822 120.400 -0.017 0.000 2.259 12 K HA 0.471 4.791 4.320 0.000 0.000 0.252 12 K C -0.933 175.655 176.600 -0.019 0.000 0.936 12 K CA -0.790 55.490 56.287 -0.012 0.000 0.810 12 K CB 2.626 35.128 32.500 0.003 0.000 1.143 12 K HN 0.212 nan 8.250 nan 0.000 0.427 13 V N 4.911 124.814 119.914 -0.019 0.000 2.353 13 V HA 0.135 4.255 4.120 0.000 0.000 0.264 13 V C 1.547 177.640 176.094 -0.001 0.000 1.049 13 V CA -0.178 62.109 62.300 -0.021 0.000 0.896 13 V CB 0.270 32.072 31.823 -0.035 0.000 1.025 13 V HN 0.626 nan 8.190 nan 0.000 0.475 14 L N 3.324 124.559 121.223 0.020 0.000 2.307 14 L HA 0.249 4.589 4.340 0.000 0.000 0.211 14 L C 0.735 177.668 176.870 0.106 0.000 1.099 14 L CA 0.695 55.563 54.840 0.048 0.000 0.816 14 L CB -0.045 42.042 42.059 0.046 0.000 0.952 14 L HN 0.769 nan 8.230 nan 0.000 0.455 15 H N -0.571 118.487 119.070 -0.020 0.000 3.029 15 H HA 0.585 5.141 4.556 0.000 0.000 0.358 15 H C -1.730 173.586 175.328 -0.021 0.000 1.129 15 H CA -0.756 55.282 56.048 -0.016 0.000 1.230 15 H CB 1.894 31.650 29.762 -0.010 0.000 1.827 15 H HN -0.160 nan 8.280 nan 0.000 0.530 16 L N 4.397 125.218 121.223 -0.670 0.000 2.528 16 L HA 0.858 5.198 4.340 0.000 0.000 0.267 16 L C -1.619 174.945 176.870 -0.510 0.000 0.961 16 L CA 0.210 54.781 54.840 -0.448 0.000 0.866 16 L CB 1.218 43.148 42.059 -0.215 0.000 1.248 16 L HN 0.876 nan 8.230 nan 0.000 0.404 17 A N 4.762 127.365 122.820 -0.361 0.000 2.569 17 A HA 0.968 5.288 4.320 0.000 0.000 0.290 17 A C -2.928 174.632 177.584 -0.041 0.000 1.136 17 A CA -1.654 50.286 52.037 -0.162 0.000 0.710 17 A CB 1.359 20.328 19.000 -0.051 0.000 1.303 17 A HN 0.499 nan 8.150 nan 0.000 0.413 18 P HA 0.227 nan 4.420 nan 0.000 0.256 18 P C 0.950 178.286 177.300 0.060 0.000 1.173 18 P CA 2.461 65.572 63.100 0.019 0.000 0.768 18 P CB 0.211 31.922 31.700 0.018 0.000 0.758 19 G N 2.343 111.196 108.800 0.088 0.000 2.162 19 G HA2 -0.227 3.733 3.960 0.000 0.000 0.260 19 G HA3 -0.227 3.733 3.960 0.000 0.000 0.260 19 G C -0.095 174.934 174.900 0.216 0.000 0.976 19 G CA 0.406 45.618 45.100 0.187 0.000 0.655 19 G HN 0.652 nan 8.290 nan 0.000 0.533 20 E N -1.488 118.791 120.200 0.131 0.000 2.433 20 E HA 0.831 5.181 4.350 0.000 0.000 0.278 20 E C -0.551 176.104 176.600 0.091 0.000 0.976 20 E CA -0.763 55.724 56.400 0.145 0.000 0.793 20 E CB 1.828 31.637 29.700 0.182 0.000 1.311 20 E HN 1.583 nan 8.360 nan 0.000 0.460 21 A N 0.604 123.492 122.820 0.114 0.000 2.599 21 A HA 0.564 4.884 4.320 0.000 0.000 0.294 21 A C -1.753 175.883 177.584 0.087 0.000 1.055 21 A CA -0.669 51.413 52.037 0.075 0.000 0.683 21 A CB 1.837 20.815 19.000 -0.036 0.000 1.278 21 A HN 0.393 nan 8.150 nan 0.000 0.412 22 V N 1.217 121.183 119.914 0.087 0.000 2.525 22 V HA 0.577 4.697 4.120 0.000 0.000 0.299 22 V C -0.622 175.475 176.094 0.005 0.000 1.034 22 V CA -0.542 61.785 62.300 0.044 0.000 0.863 22 V CB 1.506 33.370 31.823 0.068 0.000 0.999 22 V HN 0.831 nan 8.190 nan 0.000 0.423 23 V N 3.595 123.486 119.914 -0.038 0.000 2.628 23 V HA 0.935 5.055 4.120 0.000 0.000 0.306 23 V C 0.298 176.359 176.094 -0.054 0.000 1.045 23 V CA -0.349 61.917 62.300 -0.057 0.000 0.905 23 V CB 1.888 33.651 31.823 -0.100 0.000 0.997 23 V HN 1.020 nan 8.190 nan 0.000 0.436 24 A N 2.663 125.462 122.820 -0.036 0.000 2.384 24 A HA 1.054 5.374 4.320 0.000 0.000 0.312 24 A C -0.047 177.534 177.584 -0.003 0.000 1.113 24 A CA -0.097 51.931 52.037 -0.016 0.000 0.779 24 A CB 2.092 21.096 19.000 0.007 0.000 1.307 24 A HN 1.361 nan 8.150 nan 0.000 0.436 25 G N -0.616 108.207 108.800 0.039 0.000 2.608 25 G HA2 0.548 4.508 3.960 0.000 0.000 0.291 25 G HA3 0.548 4.508 3.960 0.000 0.000 0.291 25 G C -1.763 173.248 174.900 0.186 0.000 1.425 25 G CA -0.372 44.799 45.100 0.119 0.000 0.787 25 G HN 0.810 nan 8.290 nan 0.000 0.484 26 E N -0.177 120.167 120.200 0.240 0.000 2.248 26 E HA 0.508 4.858 4.350 0.000 0.000 0.267 26 E C -0.797 175.914 176.600 0.185 0.000 0.877 26 E CA -0.694 55.815 56.400 0.180 0.000 0.759 26 E CB 2.391 32.153 29.700 0.102 0.000 1.182 26 E HN 0.245 nan 8.360 nan 0.000 0.418 27 V N 5.450 125.430 119.914 0.109 0.000 2.403 27 V HA 0.157 4.277 4.120 0.000 0.000 0.265 27 V C 0.577 176.635 176.094 -0.060 0.000 1.034 27 V CA 0.270 62.539 62.300 -0.051 0.000 1.036 27 V CB -0.054 31.767 31.823 -0.002 0.000 1.032 27 V HN 0.620 nan 8.190 nan 0.000 0.478 28 R N 3.531 123.948 120.500 -0.138 0.000 2.606 28 R HA 0.619 4.959 4.340 0.000 0.000 0.249 28 R C 1.528 177.633 176.300 -0.326 0.000 1.127 28 R CA -0.217 55.700 56.100 -0.306 0.000 1.133 28 R CB 0.563 30.565 30.300 -0.496 0.000 1.243 28 R HN 0.613 nan 8.270 nan 0.000 0.558 29 A N 1.069 123.737 122.820 -0.253 0.000 2.019 29 A HA -0.154 4.166 4.320 0.000 0.000 0.219 29 A C 1.185 178.647 177.584 -0.202 0.000 1.164 29 A CA 1.765 53.695 52.037 -0.178 0.000 0.644 29 A CB -0.469 18.456 19.000 -0.125 0.000 0.805 29 A HN 0.828 nan 8.150 nan 0.000 0.449 30 D N -1.567 118.631 120.400 -0.336 0.000 2.319 30 D HA -0.031 4.609 4.640 0.000 0.000 0.230 30 D C 0.556 176.720 176.300 -0.226 0.000 1.094 30 D CA 0.378 54.217 54.000 -0.269 0.000 0.856 30 D CB -0.798 39.846 40.800 -0.260 0.000 0.915 30 D HN 0.724 nan 8.370 nan 0.000 0.517 31 H N -0.669 118.279 119.070 -0.203 0.000 2.784 31 H HA 0.327 4.883 4.556 0.000 0.000 0.273 31 H C 0.376 175.640 175.328 -0.107 0.000 1.112 31 H CA -0.537 55.340 56.048 -0.284 0.000 1.162 31 H CB 1.045 30.307 29.762 -0.834 0.000 1.586 31 H HN -0.036 nan 8.280 nan 0.000 0.548 32 L N 1.587 122.837 121.223 0.046 0.000 2.416 32 L HA 0.207 4.547 4.340 0.000 0.000 0.262 32 L C 0.355 177.316 176.870 0.152 0.000 1.093 32 L CA -0.963 53.927 54.840 0.082 0.000 0.801 32 L CB 0.707 42.778 42.059 0.020 0.000 1.191 32 L HN 0.329 nan 8.230 nan 0.000 0.459 33 N N 0.285 119.069 118.700 0.139 0.000 2.643 33 N HA 0.312 5.052 4.740 0.000 0.000 0.305 33 N C 0.523 176.084 175.510 0.085 0.000 1.283 33 N CA -0.810 52.319 53.050 0.130 0.000 0.946 33 N CB 0.397 38.892 38.487 0.014 0.000 1.149 33 N HN 0.474 nan 8.380 nan 0.000 0.600 34 L N -1.606 119.661 121.223 0.074 0.000 2.191 34 L HA -0.113 4.227 4.340 0.000 0.000 0.212 34 L C 1.870 178.784 176.870 0.074 0.000 1.103 34 L CA 1.371 56.248 54.840 0.061 0.000 0.769 34 L CB -0.628 41.463 42.059 0.053 0.000 0.908 34 L HN 0.672 nan 8.230 nan 0.000 0.438 35 H N 0.104 119.167 119.070 -0.012 0.000 2.555 35 H HA 0.045 4.601 4.556 0.000 0.000 0.269 35 H C 1.508 176.833 175.328 -0.006 0.000 0.988 35 H CA 0.563 56.602 56.048 -0.014 0.000 1.178 35 H CB 0.087 29.833 29.762 -0.027 0.000 1.373 35 H HN 0.306 nan 8.280 nan 0.000 0.588 36 G N 0.122 108.901 108.800 -0.035 0.000 2.175 36 G HA2 -0.295 3.665 3.960 0.000 0.000 0.244 36 G HA3 -0.295 3.665 3.960 0.000 0.000 0.244 36 G C 0.619 175.503 174.900 -0.026 0.000 0.982 36 G CA 0.646 45.703 45.100 -0.072 0.000 0.641 36 G HN 0.783 nan 8.290 nan 0.000 0.527 37 T N -1.754 112.827 114.554 0.046 0.000 2.937 37 T HA 0.821 5.171 4.350 0.000 0.000 0.283 37 T C 0.641 175.395 174.700 0.090 0.000 1.012 37 T CA 0.314 62.461 62.100 0.078 0.000 0.997 37 T CB 1.911 70.861 68.868 0.137 0.000 1.136 37 T HN 1.762 nan 8.240 nan 0.000 0.551 38 A N 1.794 124.680 122.820 0.110 0.000 2.548 38 A HA 0.176 4.496 4.320 0.000 0.000 0.247 38 A C 0.596 178.303 177.584 0.205 0.000 1.067 38 A CA -0.187 51.949 52.037 0.165 0.000 0.757 38 A CB -0.749 18.394 19.000 0.238 0.000 0.996 38 A HN 0.932 nan 8.150 nan 0.000 0.504 39 H N 2.336 121.492 119.070 0.143 0.000 2.928 39 H HA 0.056 4.612 4.556 0.000 0.000 0.338 39 H C 1.627 177.056 175.328 0.168 0.000 1.047 39 H CA 1.151 57.278 56.048 0.130 0.000 1.435 39 H CB 0.963 30.814 29.762 0.149 0.000 1.428 39 H HN 0.706 nan 8.280 nan 0.000 0.590 40 G N 3.295 112.090 108.800 -0.008 0.000 2.475 40 G HA2 -0.279 3.681 3.960 0.000 0.000 0.220 40 G HA3 -0.279 3.681 3.960 0.000 0.000 0.220 40 G C 1.613 176.805 174.900 0.486 0.000 1.125 40 G CA 0.639 45.804 45.100 0.108 0.000 0.755 40 G HN 0.709 nan 8.290 nan 0.000 0.565 41 G N -0.126 109.097 108.800 0.706 0.000 2.448 41 G HA2 -0.043 3.917 3.960 0.000 0.000 0.218 41 G HA3 -0.043 3.917 3.960 0.000 0.000 0.218 41 G C 1.485 176.623 174.900 0.398 0.000 1.135 41 G CA 0.691 46.079 45.100 0.481 0.000 0.784 41 G HN 0.376 nan 8.290 nan 0.000 0.543 42 F N 1.225 121.321 119.950 0.243 0.000 2.128 42 F HA 0.158 4.685 4.527 0.000 0.000 0.295 42 F C 2.357 178.214 175.800 0.095 0.000 1.100 42 F CA 0.882 58.921 58.000 0.065 0.000 1.260 42 F CB -0.203 38.779 39.000 -0.030 0.000 1.009 42 F HN 0.014 nan 8.300 nan 0.000 0.476 43 L N -0.852 120.462 121.223 0.152 0.000 2.046 43 L HA -0.246 4.094 4.340 0.000 0.000 0.208 43 L C 2.422 179.299 176.870 0.012 0.000 1.077 43 L CA 1.767 56.632 54.840 0.043 0.000 0.747 43 L CB -1.114 41.113 42.059 0.280 0.000 0.896 43 L HN 0.270 nan 8.230 nan 0.000 0.432 44 Y N 0.859 121.203 120.300 0.073 0.000 2.200 44 Y HA -0.238 4.312 4.550 0.000 0.000 0.290 44 Y C 2.512 178.407 175.900 -0.008 0.000 1.137 44 Y CA 1.256 59.400 58.100 0.073 0.000 1.163 44 Y CB -0.243 38.327 38.460 0.183 0.000 0.988 44 Y HN 0.088 nan 8.280 nan 0.000 0.518 45 A N 0.162 123.085 122.820 0.172 0.000 1.940 45 A HA -0.194 4.126 4.320 0.000 0.000 0.219 45 A C 2.169 179.633 177.584 -0.199 0.000 1.176 45 A CA 1.754 53.843 52.037 0.086 0.000 0.631 45 A CB -1.187 17.915 19.000 0.170 0.000 0.814 45 A HN 0.573 nan 8.150 nan 0.000 0.446 46 L N -0.298 120.698 121.223 -0.378 0.000 1.994 46 L HA -0.042 4.298 4.340 0.000 0.000 0.208 46 L C 2.682 179.332 176.870 -0.367 0.000 1.071 46 L CA 2.302 56.897 54.840 -0.408 0.000 0.745 46 L CB -0.854 40.917 42.059 -0.481 0.000 0.892 46 L HN 0.323 nan 8.230 nan 0.000 0.431 47 A N -0.785 121.762 122.820 -0.456 0.000 1.877 47 A HA -0.284 4.036 4.320 0.000 0.000 0.216 47 A C 2.108 179.133 177.584 -0.932 0.000 1.186 47 A CA 1.892 53.513 52.037 -0.695 0.000 0.620 47 A CB -1.152 17.360 19.000 -0.812 0.000 0.822 47 A HN 0.592 nan 8.150 nan 0.000 0.443 48 D N -0.604 119.266 120.400 -0.885 0.000 2.149 48 D HA -0.113 4.527 4.640 0.000 0.000 0.198 48 D C 2.084 178.282 176.300 -0.169 0.000 0.990 48 D CA 1.669 55.362 54.000 -0.511 0.000 0.839 48 D CB -0.018 40.614 40.800 -0.280 0.000 0.948 48 D HN 0.344 nan 8.370 nan 0.000 0.460 49 S N -0.610 114.976 115.700 -0.190 0.000 2.368 49 S HA -0.126 4.344 4.470 0.000 0.000 0.225 49 S C 2.049 176.556 174.600 -0.156 0.000 1.030 49 S CA 1.051 59.177 58.200 -0.124 0.000 0.999 49 S CB -0.429 62.702 63.200 -0.114 0.000 0.844 49 S HN 0.474 nan 8.310 nan 0.000 0.459 50 A N 1.162 123.863 122.820 -0.197 0.000 1.898 50 A HA -0.056 4.264 4.320 0.000 0.000 0.216 50 A C 1.899 179.387 177.584 -0.161 0.000 1.181 50 A CA 1.498 53.437 52.037 -0.164 0.000 0.620 50 A CB -0.915 17.987 19.000 -0.163 0.000 0.819 50 A HN 0.522 nan 8.150 nan 0.000 0.442 51 F N 1.448 121.165 119.950 -0.387 0.000 2.091 51 F HA -0.156 4.371 4.527 0.000 0.000 0.299 51 F C 2.407 177.987 175.800 -0.367 0.000 1.103 51 F CA 1.366 59.138 58.000 -0.379 0.000 1.228 51 F CB -0.771 37.995 39.000 -0.389 0.000 0.984 51 F HN 0.244 nan 8.300 nan 0.000 0.477 52 A N 1.016 123.549 122.820 -0.478 0.000 1.877 52 A HA -0.132 4.188 4.320 0.000 0.000 0.216 52 A C 2.370 179.713 177.584 -0.402 0.000 1.186 52 A CA 1.992 53.706 52.037 -0.537 0.000 0.620 52 A CB -1.290 17.552 19.000 -0.263 0.000 0.822 52 A HN 0.534 nan 8.150 nan 0.000 0.443 53 L N -0.837 120.221 121.223 -0.274 0.000 2.056 53 L HA -0.174 4.166 4.340 0.000 0.000 0.207 53 L C 3.116 179.850 176.870 -0.227 0.000 1.078 53 L CA 1.058 55.775 54.840 -0.206 0.000 0.749 53 L CB -0.612 41.360 42.059 -0.145 0.000 0.901 53 L HN 0.433 nan 8.230 nan 0.000 0.433 54 A N 0.299 122.956 122.820 -0.272 0.000 1.908 54 A HA -0.239 4.081 4.320 0.000 0.000 0.218 54 A C 2.537 179.923 177.584 -0.331 0.000 1.181 54 A CA 2.197 54.090 52.037 -0.240 0.000 0.627 54 A CB -0.783 18.096 19.000 -0.201 0.000 0.818 54 A HN 0.527 nan 8.150 nan 0.000 0.445 55 S N -0.129 115.169 115.700 -0.670 0.000 2.428 55 S HA -0.123 4.347 4.470 0.000 0.000 0.230 55 S C 1.608 176.080 174.600 -0.212 0.000 1.014 55 S CA 1.122 59.029 58.200 -0.488 0.000 0.957 55 S CB -0.586 62.204 63.200 -0.684 0.000 0.784 55 S HN 0.544 nan 8.310 nan 0.000 0.499 56 N N 2.000 120.562 118.700 -0.231 0.000 2.381 56 N HA -0.062 4.678 4.740 0.000 0.000 0.182 56 N C 1.856 177.313 175.510 -0.089 0.000 1.025 56 N CA 1.658 54.623 53.050 -0.142 0.000 0.888 56 N CB -0.659 37.744 38.487 -0.140 0.000 0.965 56 N HN 0.853 nan 8.380 nan 0.000 0.438 57 T N -1.461 113.045 114.554 -0.080 0.000 2.962 57 T HA 0.018 4.368 4.350 0.000 0.000 0.270 57 T C 1.542 176.231 174.700 -0.018 0.000 1.088 57 T CA 0.628 62.701 62.100 -0.044 0.000 1.127 57 T CB 0.118 68.967 68.868 -0.031 0.000 0.883 57 T HN -0.012 nan 8.240 nan 0.000 0.493 58 R N 1.508 122.005 120.500 -0.005 0.000 2.300 58 R HA 0.483 4.823 4.340 0.000 0.000 0.199 58 R C 1.358 177.651 176.300 -0.012 0.000 0.920 58 R CA 0.579 56.685 56.100 0.011 0.000 1.046 58 R CB -0.217 30.116 30.300 0.056 0.000 0.984 58 R HN 0.648 nan 8.270 nan 0.000 0.493 59 G N 1.606 110.389 108.800 -0.028 0.000 2.357 59 G HA2 -0.088 3.872 3.960 0.000 0.000 0.643 59 G HA3 -0.088 3.872 3.960 0.000 0.000 0.643 59 G C -2.958 171.917 174.900 -0.042 0.000 1.358 59 G CA -1.210 43.870 45.100 -0.033 0.000 0.986 59 G HN -0.123 nan 8.290 nan 0.000 0.620 60 P HA 0.464 nan 4.420 nan 0.000 0.265 60 P C -0.017 177.268 177.300 -0.024 0.000 1.193 60 P CA 1.009 64.092 63.100 -0.029 0.000 0.765 60 P CB 1.340 33.032 31.700 -0.012 0.000 0.823 61 A N 2.605 125.413 122.820 -0.020 0.000 2.610 61 A HA 0.594 4.914 4.320 0.000 0.000 0.291 61 A C -1.565 176.041 177.584 0.037 0.000 1.086 61 A CA -0.655 51.390 52.037 0.013 0.000 0.677 61 A CB 1.825 20.812 19.000 -0.021 0.000 1.278 61 A HN 0.418 nan 8.150 nan 0.000 0.414 62 V N 0.907 120.898 119.914 0.127 0.000 2.588 62 V HA 0.732 4.852 4.120 0.000 0.000 0.304 62 V C 0.466 176.658 176.094 0.164 0.000 1.042 62 V CA 0.040 62.411 62.300 0.118 0.000 0.877 62 V CB 1.259 33.159 31.823 0.128 0.000 0.996 62 V HN 2.132 nan 8.190 nan 0.000 0.425 63 A N 6.054 128.970 122.820 0.160 0.000 2.498 63 A HA 0.470 4.790 4.320 0.000 0.000 0.239 63 A C 0.507 178.232 177.584 0.234 0.000 1.068 63 A CA 0.311 52.529 52.037 0.302 0.000 0.766 63 A CB 0.312 19.577 19.000 0.441 0.000 1.003 63 A HN 1.016 nan 8.150 nan 0.000 0.497 64 L N 1.234 122.599 121.223 0.238 0.000 2.590 64 L HA 0.247 4.587 4.340 0.000 0.000 0.181 64 L C 1.059 177.991 176.870 0.104 0.000 1.134 64 L CA 0.679 55.605 54.840 0.144 0.000 0.850 64 L CB 0.070 42.214 42.059 0.141 0.000 1.172 64 L HN 0.664 nan 8.230 nan 0.000 0.498 65 S N -0.872 114.882 115.700 0.090 0.000 2.571 65 S HA 0.591 5.061 4.470 0.000 0.000 0.284 65 S C -1.147 173.401 174.600 -0.086 0.000 1.128 65 S CA -0.631 57.576 58.200 0.012 0.000 0.970 65 S CB 1.301 64.498 63.200 -0.005 0.000 1.039 65 S HN 0.208 nan 8.310 nan 0.000 0.485 66 C N 3.779 122.993 119.300 -0.144 0.000 2.626 66 C HA 0.741 5.201 4.460 0.000 0.000 0.310 66 C C -0.259 174.523 174.990 -0.347 0.000 1.191 66 C CA -0.924 57.847 59.018 -0.412 0.000 1.517 66 C CB 1.504 29.015 27.740 -0.382 0.000 2.102 66 C HN 0.985 nan 8.230 nan 0.000 0.479 67 R N 2.061 122.238 120.500 -0.539 0.000 2.670 67 R HA 0.804 5.144 4.340 0.000 0.000 0.289 67 R C -1.407 174.656 176.300 -0.395 0.000 0.965 67 R CA -0.549 55.350 56.100 -0.334 0.000 0.899 67 R CB 1.535 31.688 30.300 -0.245 0.000 1.173 67 R HN 0.773 nan 8.270 nan 0.000 0.456 68 M N 3.367 122.831 119.600 -0.225 0.000 2.197 68 M HA 0.365 4.845 4.480 0.000 0.000 0.301 68 M C -1.890 174.170 176.300 -0.400 0.000 0.987 68 M CA -0.242 54.882 55.300 -0.294 0.000 0.921 68 M CB 1.883 34.369 32.600 -0.191 0.000 1.569 68 M HN 0.468 nan 8.290 nan 0.000 0.431 69 D N 4.709 124.820 120.400 -0.481 0.000 2.381 69 D HA 0.248 4.888 4.640 0.000 0.000 0.235 69 D C -1.430 174.350 176.300 -0.868 0.000 1.068 69 D CA 0.104 53.818 54.000 -0.476 0.000 0.832 69 D CB 0.928 41.554 40.800 -0.289 0.000 1.101 69 D HN 0.528 nan 8.370 nan 0.000 0.515 70 Y N 1.578 121.629 120.300 -0.415 0.000 2.327 70 Y HA 0.168 4.718 4.550 0.000 0.000 0.336 70 Y C 0.764 176.511 175.900 -0.254 0.000 1.035 70 Y CA -0.577 57.311 58.100 -0.354 0.000 1.165 70 Y CB 0.659 39.051 38.460 -0.114 0.000 1.181 70 Y HN 0.311 nan 8.280 nan 0.000 0.494 71 F N 0.359 120.416 119.950 0.178 0.000 2.557 71 F HA 0.357 4.884 4.527 0.000 0.000 0.278 71 F C 0.351 176.211 175.800 0.100 0.000 1.051 71 F CA -0.471 57.595 58.000 0.110 0.000 1.357 71 F CB 0.163 39.205 39.000 0.071 0.000 1.104 71 F HN 0.181 nan 8.300 nan 0.000 0.654 72 R N 0.710 121.382 120.500 0.286 0.000 2.673 72 R HA 0.447 4.787 4.340 0.000 0.000 0.281 72 R C -2.762 173.634 176.300 0.159 0.000 0.991 72 R CA -1.846 54.369 56.100 0.192 0.000 0.896 72 R CB 1.615 32.018 30.300 0.173 0.000 1.201 72 R HN -0.167 nan 8.270 nan 0.000 0.457 73 P HA 0.291 nan 4.420 nan 0.000 0.279 73 P C -0.936 176.433 177.300 0.115 0.000 1.252 73 P CA -0.398 62.771 63.100 0.115 0.000 0.811 73 P CB 1.225 32.990 31.700 0.107 0.000 1.035 74 L N 0.924 122.218 121.223 0.119 0.000 2.365 74 L HA 0.590 4.930 4.340 0.000 0.000 0.273 74 L C 0.921 177.843 176.870 0.087 0.000 1.000 74 L CA -0.760 54.145 54.840 0.109 0.000 0.819 74 L CB 2.188 44.329 42.059 0.136 0.000 1.284 74 L HN 0.499 nan 8.230 nan 0.000 0.418 75 G N 0.979 109.816 108.800 0.062 0.000 2.522 75 G HA2 0.605 4.565 3.960 0.000 0.000 0.304 75 G HA3 0.605 4.565 3.960 0.000 0.000 0.304 75 G C -0.266 174.649 174.900 0.025 0.000 1.210 75 G CA -0.417 44.704 45.100 0.035 0.000 0.960 75 G HN 0.748 nan 8.290 nan 0.000 0.497 76 A N -1.252 121.568 122.820 0.001 0.000 2.531 76 A HA 0.513 4.833 4.320 0.000 0.000 0.236 76 A C 1.609 179.189 177.584 -0.005 0.000 1.062 76 A CA 1.348 53.375 52.037 -0.017 0.000 0.760 76 A CB -0.278 18.700 19.000 -0.038 0.000 0.995 76 A HN 2.558 nan 8.150 nan 0.000 0.501 77 G N 0.446 109.243 108.800 -0.005 0.000 2.241 77 G HA2 0.135 4.095 3.960 0.000 0.000 0.244 77 G HA3 0.135 4.095 3.960 0.000 0.000 0.244 77 G C 0.697 175.615 174.900 0.030 0.000 0.998 77 G CA 0.459 45.563 45.100 0.008 0.000 0.621 77 G HN 2.282 nan 8.290 nan 0.000 0.519 78 A N 0.859 123.706 122.820 0.045 0.000 2.511 78 A HA 0.604 4.924 4.320 0.000 0.000 0.242 78 A C 0.761 178.396 177.584 0.085 0.000 1.069 78 A CA 0.438 52.514 52.037 0.065 0.000 0.763 78 A CB 0.132 19.180 19.000 0.079 0.000 1.001 78 A HN 0.549 nan 8.150 nan 0.000 0.498 79 R N 1.126 121.670 120.500 0.074 0.000 2.312 79 R HA 0.552 4.892 4.340 0.000 0.000 0.311 79 R C -0.800 175.549 176.300 0.082 0.000 1.004 79 R CA -0.418 55.729 56.100 0.078 0.000 0.902 79 R CB 1.650 31.982 30.300 0.055 0.000 1.073 79 R HN 0.499 nan 8.270 nan 0.000 0.457 80 V N 2.071 122.041 119.914 0.092 0.000 3.007 80 V HA 0.413 4.533 4.120 0.000 0.000 0.311 80 V C -1.151 174.961 176.094 0.030 0.000 1.120 80 V CA -0.588 61.755 62.300 0.071 0.000 0.980 80 V CB 2.454 34.339 31.823 0.102 0.000 1.033 80 V HN 0.800 nan 8.190 nan 0.000 0.429 81 E N 2.660 122.865 120.200 0.009 0.000 2.288 81 E HA 0.791 5.141 4.350 0.000 0.000 0.268 81 E C -1.088 175.487 176.600 -0.042 0.000 0.885 81 E CA -0.802 55.589 56.400 -0.016 0.000 0.767 81 E CB 2.189 31.888 29.700 -0.002 0.000 1.220 81 E HN 0.965 nan 8.360 nan 0.000 0.427 82 A N 3.398 126.175 122.820 -0.072 0.000 2.291 82 A HA 0.519 4.839 4.320 0.000 0.000 0.311 82 A C -0.697 176.846 177.584 -0.069 0.000 1.224 82 A CA -0.625 51.349 52.037 -0.105 0.000 0.821 82 A CB 0.516 19.406 19.000 -0.184 0.000 1.172 82 A HN 0.567 nan 8.150 nan 0.000 0.494 83 R N 2.049 122.524 120.500 -0.041 0.000 2.275 83 R HA 0.560 4.900 4.340 0.000 0.000 0.326 83 R C -0.235 176.073 176.300 0.014 0.000 0.973 83 R CA -0.179 55.917 56.100 -0.006 0.000 0.854 83 R CB 1.827 32.130 30.300 0.005 0.000 1.156 83 R HN 0.733 nan 8.270 nan 0.000 0.487 84 A N 3.072 125.911 122.820 0.031 0.000 2.290 84 A HA 0.581 4.901 4.320 0.000 0.000 0.310 84 A C -0.016 177.662 177.584 0.157 0.000 1.202 84 A CA -0.632 51.458 52.037 0.089 0.000 0.837 84 A CB 0.827 19.859 19.000 0.053 0.000 1.139 84 A HN 0.538 nan 8.150 nan 0.000 0.509 85 V N 0.425 120.461 119.914 0.203 0.000 2.789 85 V HA 0.602 4.722 4.120 0.000 0.000 0.311 85 V C -0.347 175.868 176.094 0.201 0.000 1.073 85 V CA -0.851 61.557 62.300 0.181 0.000 0.921 85 V CB 1.552 33.433 31.823 0.097 0.000 1.009 85 V HN 0.933 nan 8.190 nan 0.000 0.426 86 E N 2.123 122.389 120.200 0.110 0.000 2.257 86 E HA 0.378 4.728 4.350 0.000 0.000 0.278 86 E C 0.123 176.621 176.600 -0.170 0.000 1.049 86 E CA -0.233 56.044 56.400 -0.204 0.000 0.876 86 E CB 1.775 31.374 29.700 -0.167 0.000 1.035 86 E HN 0.687 nan 8.360 nan 0.000 0.419 87 V N 3.923 123.700 119.914 -0.228 0.000 2.949 87 V HA 0.077 4.197 4.120 0.000 0.000 0.245 87 V C 0.297 176.315 176.094 -0.126 0.000 1.086 87 V CA 0.497 62.726 62.300 -0.119 0.000 1.097 87 V CB -0.113 31.669 31.823 -0.069 0.000 0.762 87 V HN 0.673 nan 8.190 nan 0.000 0.470 88 N N -0.197 118.387 118.700 -0.193 0.000 2.452 88 N HA 0.458 5.198 4.740 0.000 0.000 0.277 88 N C -1.838 173.574 175.510 -0.163 0.000 1.078 88 N CA -0.420 52.550 53.050 -0.135 0.000 0.947 88 N CB 1.970 40.407 38.487 -0.083 0.000 1.655 88 N HN 0.028 nan 8.380 nan 0.000 0.490 89 L N 2.385 123.544 121.223 -0.106 0.000 2.372 89 L HA 0.720 5.060 4.340 0.000 0.000 0.274 89 L C -1.003 175.838 176.870 -0.048 0.000 0.988 89 L CA -0.003 54.789 54.840 -0.080 0.000 0.833 89 L CB 1.366 43.386 42.059 -0.065 0.000 1.236 89 L HN 0.602 nan 8.230 nan 0.000 0.410 90 S N 3.394 119.070 115.700 -0.040 0.000 2.798 90 S HA 0.524 4.994 4.470 0.000 0.000 0.312 90 S C 0.873 175.446 174.600 -0.045 0.000 1.122 90 S CA -0.670 57.509 58.200 -0.035 0.000 0.949 90 S CB 1.935 65.118 63.200 -0.028 0.000 1.235 90 S HN 0.708 nan 8.310 nan 0.000 0.552 91 R N 0.049 120.521 120.500 -0.048 0.000 2.090 91 R HA 0.080 4.420 4.340 0.000 0.000 0.228 91 R C 1.191 177.425 176.300 -0.110 0.000 1.110 91 R CA 1.202 57.264 56.100 -0.063 0.000 0.973 91 R CB 0.047 30.319 30.300 -0.048 0.000 0.869 91 R HN 0.292 nan 8.270 nan 0.000 0.440 92 R N -0.456 119.970 120.500 -0.123 0.000 2.307 92 R HA 0.145 4.485 4.340 0.000 0.000 0.200 92 R C 0.396 176.545 176.300 -0.252 0.000 0.893 92 R CA 0.739 56.694 56.100 -0.242 0.000 1.042 92 R CB 0.967 31.160 30.300 -0.179 0.000 1.059 92 R HN 0.327 nan 8.270 nan 0.000 0.530 93 T N -2.598 111.899 114.554 -0.095 0.000 2.865 93 T HA 0.867 5.217 4.350 0.000 0.000 0.294 93 T C -1.049 173.660 174.700 0.016 0.000 1.119 93 T CA -0.763 61.330 62.100 -0.012 0.000 1.007 93 T CB 2.667 71.568 68.868 0.056 0.000 1.225 93 T HN 0.073 nan 8.240 nan 0.000 0.515 94 A N 0.588 123.457 122.820 0.083 0.000 2.589 94 A HA 0.778 5.098 4.320 0.000 0.000 0.296 94 A C -0.597 177.057 177.584 0.118 0.000 1.062 94 A CA -0.838 51.231 52.037 0.053 0.000 0.686 94 A CB 1.658 20.736 19.000 0.130 0.000 1.282 94 A HN 0.951 nan 8.150 nan 0.000 0.404 95 T N 1.288 115.786 114.554 -0.093 0.000 2.876 95 T HA 0.704 5.054 4.350 0.000 0.000 0.289 95 T C -1.572 172.988 174.700 -0.233 0.000 1.014 95 T CA -0.020 62.090 62.100 0.016 0.000 0.986 95 T CB 0.765 69.633 68.868 -0.001 0.000 1.021 95 T HN 0.420 nan 8.240 nan 0.000 0.458 96 Y N 0.817 121.239 120.300 0.202 0.000 2.512 96 Y HA 0.631 5.181 4.550 0.000 0.000 0.348 96 Y C 0.230 176.224 175.900 0.158 0.000 0.990 96 Y CA -1.287 56.936 58.100 0.206 0.000 1.033 96 Y CB 1.713 40.386 38.460 0.356 0.000 1.259 96 Y HN 0.451 nan 8.280 nan 0.000 0.461 97 R N 1.688 122.339 120.500 0.251 0.000 2.393 97 R HA 0.812 5.152 4.340 0.000 0.000 0.310 97 R C -2.103 174.314 176.300 0.195 0.000 0.968 97 R CA -0.566 55.645 56.100 0.185 0.000 0.867 97 R CB 1.025 31.387 30.300 0.103 0.000 1.124 97 R HN 0.576 nan 8.270 nan 0.000 0.450 98 V N 4.482 124.514 119.914 0.195 0.000 2.444 98 V HA 0.278 4.398 4.120 0.000 0.000 0.294 98 V C -0.551 175.569 176.094 0.044 0.000 1.022 98 V CA -0.791 61.548 62.300 0.065 0.000 0.850 98 V CB 1.645 33.374 31.823 -0.156 0.000 0.992 98 V HN 0.836 nan 8.190 nan 0.000 0.426 99 E N 3.390 123.606 120.200 0.027 0.000 2.197 99 E HA 0.483 4.833 4.350 0.000 0.000 0.281 99 E C -1.081 175.518 176.600 -0.002 0.000 0.995 99 E CA -0.609 55.812 56.400 0.035 0.000 0.808 99 E CB 2.505 32.236 29.700 0.052 0.000 1.093 99 E HN 0.422 nan 8.360 nan 0.000 0.394 100 V N 4.220 124.133 119.914 -0.002 0.000 2.350 100 V HA 0.212 4.332 4.120 0.000 0.000 0.276 100 V C -0.073 176.041 176.094 0.033 0.000 1.028 100 V CA -0.545 61.746 62.300 -0.015 0.000 0.860 100 V CB 1.149 32.948 31.823 -0.039 0.000 0.990 100 V HN 0.399 nan 8.190 nan 0.000 0.453 101 V N 3.713 123.645 119.914 0.029 0.000 2.680 101 V HA 0.702 4.822 4.120 0.000 0.000 0.309 101 V C -0.142 175.981 176.094 0.048 0.000 1.052 101 V CA -0.423 61.906 62.300 0.047 0.000 0.908 101 V CB 2.217 34.062 31.823 0.038 0.000 1.001 101 V HN 0.790 nan 8.190 nan 0.000 0.431 102 S N 2.307 118.043 115.700 0.059 0.000 2.736 102 S HA 0.448 4.918 4.470 0.000 0.000 0.285 102 S C -0.316 174.315 174.600 0.053 0.000 1.163 102 S CA -0.483 57.753 58.200 0.060 0.000 1.025 102 S CB 0.673 63.919 63.200 0.076 0.000 1.030 102 S HN 0.901 nan 8.310 nan 0.000 0.486 103 E N 2.922 123.148 120.200 0.042 0.000 2.252 103 E HA -0.229 4.121 4.350 0.000 0.000 0.218 103 E C 0.885 177.505 176.600 0.034 0.000 1.253 103 E CA 0.696 57.117 56.400 0.035 0.000 0.705 103 E CB -1.754 27.968 29.700 0.037 0.000 1.172 103 E HN 1.458 nan 8.360 nan 0.000 0.369 104 G N -0.385 108.434 108.800 0.032 0.000 2.168 104 G HA2 -0.367 3.593 3.960 0.000 0.000 0.263 104 G HA3 -0.367 3.593 3.960 0.000 0.000 0.263 104 G C 0.134 175.056 174.900 0.036 0.000 0.977 104 G CA 0.894 46.011 45.100 0.029 0.000 0.659 104 G HN 0.181 nan 8.290 nan 0.000 0.533 105 K N -0.319 120.110 120.400 0.049 0.000 2.164 105 K HA 0.581 4.901 4.320 0.000 0.000 0.258 105 K C -0.296 176.355 176.600 0.086 0.000 0.951 105 K CA -1.266 55.058 56.287 0.062 0.000 0.844 105 K CB 2.146 34.687 32.500 0.069 0.000 1.099 105 K HN 0.173 nan 8.250 nan 0.000 0.435 106 L N 4.249 125.536 121.223 0.107 0.000 2.363 106 L HA 0.065 4.405 4.340 0.000 0.000 0.286 106 L C 0.755 177.782 176.870 0.261 0.000 1.106 106 L CA 0.345 55.286 54.840 0.169 0.000 0.859 106 L CB 0.405 42.571 42.059 0.179 0.000 1.223 106 L HN 0.477 nan 8.230 nan 0.000 0.446 107 V N 4.627 124.657 119.914 0.192 0.000 2.488 107 V HA 0.277 4.397 4.120 0.000 0.000 0.246 107 V C 0.988 177.153 176.094 0.117 0.000 1.046 107 V CA 1.199 63.608 62.300 0.181 0.000 1.053 107 V CB -0.612 31.286 31.823 0.125 0.000 0.679 107 V HN 0.897 nan 8.190 nan 0.000 0.458 108 A N -0.646 122.172 122.820 -0.003 0.000 2.608 108 A HA 0.720 5.040 4.320 0.000 0.000 0.292 108 A C -2.005 175.440 177.584 -0.232 0.000 1.066 108 A CA -0.420 51.397 52.037 -0.366 0.000 0.676 108 A CB 1.680 20.488 19.000 -0.321 0.000 1.277 108 A HN 0.106 nan 8.150 nan 0.000 0.413 109 L N 1.074 122.065 121.223 -0.387 0.000 2.356 109 L HA 0.858 5.198 4.340 0.000 0.000 0.277 109 L C -1.496 175.322 176.870 -0.087 0.000 0.996 109 L CA -0.534 54.257 54.840 -0.081 0.000 0.822 109 L CB 1.215 43.338 42.059 0.107 0.000 1.256 109 L HN 0.719 nan 8.230 nan 0.000 0.413 110 F N 3.750 123.589 119.950 -0.184 0.000 2.495 110 F HA 0.785 5.312 4.527 0.000 0.000 0.327 110 F C -0.613 175.084 175.800 -0.172 0.000 1.103 110 F CA -0.151 57.718 58.000 -0.218 0.000 0.949 110 F CB 1.936 40.767 39.000 -0.282 0.000 1.142 110 F HN 0.532 nan 8.300 nan 0.000 0.457 111 T N 4.289 118.502 114.554 -0.568 0.000 2.848 111 T HA 0.746 5.096 4.350 0.000 0.000 0.285 111 T C -0.366 173.855 174.700 -0.798 0.000 0.995 111 T CA -0.763 61.107 62.100 -0.383 0.000 0.970 111 T CB 1.394 70.125 68.868 -0.230 0.000 0.976 111 T HN 0.942 nan 8.240 nan 0.000 0.441 112 G N 1.190 109.715 108.800 -0.458 0.000 2.667 112 G HA2 0.636 4.596 3.960 0.000 0.000 0.298 112 G HA3 0.636 4.596 3.960 0.000 0.000 0.298 112 G C -1.120 173.787 174.900 0.012 0.000 1.377 112 G CA -0.578 44.157 45.100 -0.610 0.000 0.964 112 G HN 0.624 nan 8.290 nan 0.000 0.493 113 T N 0.462 115.104 114.554 0.146 0.000 2.861 113 T HA 0.667 5.017 4.350 0.000 0.000 0.287 113 T C 0.164 175.120 174.700 0.426 0.000 1.003 113 T CA -0.434 61.850 62.100 0.308 0.000 0.977 113 T CB 1.614 70.572 68.868 0.150 0.000 0.996 113 T HN 1.112 nan 8.240 nan 0.000 0.448 114 V N 0.684 120.843 119.914 0.409 0.000 3.103 114 V HA 0.866 4.986 4.120 0.000 0.000 0.318 114 V C -1.083 175.170 176.094 0.266 0.000 1.114 114 V CA -1.280 61.211 62.300 0.318 0.000 1.020 114 V CB 1.820 33.758 31.823 0.192 0.000 1.085 114 V HN 0.776 nan 8.190 nan 0.000 0.446 115 F N 2.041 122.047 119.950 0.093 0.000 2.426 115 F HA 0.676 5.203 4.527 0.000 0.000 0.348 115 F C 0.468 176.294 175.800 0.044 0.000 1.124 115 F CA -0.784 57.254 58.000 0.063 0.000 1.008 115 F CB 1.289 40.319 39.000 0.050 0.000 1.139 115 F HN 0.556 nan 8.300 nan 0.000 0.452 116 R N 7.229 127.426 120.500 -0.506 0.000 2.267 116 R HA 0.391 4.731 4.340 0.000 0.000 0.319 116 R C -0.430 175.586 176.300 -0.472 0.000 1.067 116 R CA -0.471 55.416 56.100 -0.354 0.000 0.936 116 R CB 0.727 30.880 30.300 -0.245 0.000 1.006 116 R HN 0.694 nan 8.270 nan 0.000 0.452 117 L N 0.000 121.134 121.223 -0.149 0.000 2.949 117 L HA 0.000 4.340 4.340 0.000 0.000 0.249 117 L CA 0.000 54.827 54.840 -0.022 0.000 0.813 117 L CB 0.000 42.106 42.059 0.078 0.000 0.961 117 L HN 0.000 nan 8.230 nan 0.000 0.502