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 2oba_1_B DATA FIRST_RESID -2 DATA SEQUENCE GSHXELFKEF TFESAHRLPH VPEGHKCGRL HGHSFRVAIH IEGEVDPHTG DATA SEQUENCE WIRDFAEIKA IFKPIYEQLD HNYLNDIPGL ENPTSENLCR WIWQQLKPLL DATA SEQUENCE PELSKVRVHE TCTSGCEYRG D 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 -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.977 3.960 0.028 0.000 0.244 -2 G C 0.000 174.937 174.900 0.061 0.000 0.946 -2 G CA 0.000 45.126 45.100 0.043 0.000 0.502 -1 S N 1.241 116.974 115.700 0.054 0.000 2.642 -1 S HA 0.204 4.691 4.470 0.028 0.000 0.308 -1 S C 0.231 174.888 174.600 0.096 0.000 1.255 -1 S CA 0.234 58.477 58.200 0.072 0.000 1.057 -1 S CB 0.529 63.759 63.200 0.050 0.000 0.785 -1 S HN 0.585 nan 8.310 nan 0.000 0.500 3 L N 3.919 125.208 121.223 0.111 0.000 2.319 3 L HA 0.729 5.086 4.340 0.028 0.000 0.267 3 L C -0.621 176.352 176.870 0.172 0.000 1.011 3 L CA -0.629 54.288 54.840 0.128 0.000 0.818 3 L CB 1.365 43.430 42.059 0.010 0.000 1.316 3 L HN 0.539 nan 8.230 nan 0.000 0.432 4 F N 0.119 120.062 119.950 -0.011 0.000 2.645 4 F HA 0.842 5.385 4.527 0.026 0.000 0.310 4 F C -1.066 174.603 175.800 -0.218 0.000 1.102 4 F CA -1.074 56.761 58.000 -0.275 0.000 0.952 4 F CB 1.905 40.371 39.000 -0.889 0.000 1.326 4 F HN 0.354 nan 8.300 nan 0.000 0.456 5 K N 1.579 121.924 120.400 -0.092 0.000 2.501 5 K HA 0.433 4.770 4.320 0.028 0.000 0.252 5 K C -1.878 174.518 176.600 -0.340 0.000 0.934 5 K CA -0.313 55.767 56.287 -0.345 0.000 0.797 5 K CB 2.276 34.619 32.500 -0.262 0.000 1.270 5 K HN 0.868 nan 8.250 nan 0.000 0.431 6 E N 2.841 122.737 120.200 -0.507 0.000 2.207 6 E HA 0.534 4.901 4.350 0.028 0.000 0.270 6 E C -1.193 174.984 176.600 -0.705 0.000 0.927 6 E CA -0.799 55.388 56.400 -0.355 0.000 0.799 6 E CB 0.939 30.592 29.700 -0.079 0.000 1.172 6 E HN 0.412 nan 8.360 nan 0.000 0.404 7 F N 0.282 120.307 119.950 0.126 0.000 2.565 7 F HA 0.380 4.925 4.527 0.031 0.000 0.313 7 F C -0.014 175.987 175.800 0.335 0.000 1.091 7 F CA -0.803 57.328 58.000 0.218 0.000 0.915 7 F CB 2.257 41.470 39.000 0.355 0.000 1.208 7 F HN 0.160 nan 8.300 nan 0.000 0.453 8 T N 3.223 118.083 114.554 0.511 0.000 2.855 8 T HA 0.681 5.048 4.350 0.028 0.000 0.281 8 T C -1.082 174.037 174.700 0.699 0.000 1.007 8 T CA -0.507 61.855 62.100 0.436 0.000 1.009 8 T CB 0.897 69.905 68.868 0.232 0.000 0.983 8 T HN 0.420 nan 8.240 nan 0.000 0.455 9 F N -0.251 119.963 119.950 0.440 0.000 2.565 9 F HA 0.699 5.243 4.527 0.027 0.000 0.313 9 F C -0.403 175.546 175.800 0.249 0.000 1.091 9 F CA -1.178 56.996 58.000 0.291 0.000 0.915 9 F CB 1.476 40.529 39.000 0.088 0.000 1.208 9 F HN 0.227 nan 8.300 nan 0.000 0.453 10 E N 3.111 123.460 120.200 0.247 0.000 2.035 10 E HA 0.424 4.791 4.350 0.028 0.000 0.271 10 E C -1.025 175.597 176.600 0.037 0.000 0.953 10 E CA -0.365 56.063 56.400 0.046 0.000 0.777 10 E CB 1.556 31.171 29.700 -0.141 0.000 1.104 10 E HN 0.694 nan 8.360 nan 0.000 0.408 11 S N 0.802 116.633 115.700 0.217 0.000 2.599 11 S HA 0.766 5.253 4.470 0.028 0.000 0.287 11 S C -0.544 174.183 174.600 0.211 0.000 1.105 11 S CA -0.819 57.522 58.200 0.235 0.000 0.899 11 S CB 2.047 65.449 63.200 0.337 0.000 1.100 11 S HN 0.555 nan 8.310 nan 0.000 0.482 12 A N 1.324 124.250 122.820 0.177 0.000 2.312 12 A HA 0.865 5.202 4.320 0.028 0.000 0.328 12 A C -0.386 177.403 177.584 0.341 0.000 1.158 12 A CA -0.480 51.667 52.037 0.184 0.000 0.821 12 A CB 0.297 19.378 19.000 0.135 0.000 1.170 12 A HN 1.106 nan 8.150 nan 0.000 0.490 13 H N -0.443 118.662 119.070 0.058 0.000 2.905 13 H HA 0.858 5.431 4.556 0.029 0.000 0.280 13 H C -0.821 174.490 175.328 -0.028 0.000 1.445 13 H CA -1.144 54.939 56.048 0.058 0.000 1.165 13 H CB 1.319 31.102 29.762 0.034 0.000 1.857 13 H HN 0.752 nan 8.280 nan 0.000 0.567 14 R N 1.205 121.590 120.500 -0.192 0.000 2.633 14 R HA 0.319 4.676 4.340 0.028 0.000 0.255 14 R C -2.055 174.127 176.300 -0.198 0.000 1.106 14 R CA -0.645 55.386 56.100 -0.116 0.000 0.959 14 R CB 1.781 32.150 30.300 0.116 0.000 1.259 14 R HN 0.650 nan 8.270 nan 0.000 0.453 15 L N 6.293 127.422 121.223 -0.156 0.000 2.264 15 L HA 0.448 4.805 4.340 0.028 0.000 0.289 15 L C -1.420 175.349 176.870 -0.168 0.000 1.044 15 L CA -1.848 52.887 54.840 -0.174 0.000 0.807 15 L CB 1.817 43.792 42.059 -0.140 0.000 1.192 15 L HN 0.589 nan 8.230 nan 0.000 0.425 16 P HA -0.044 nan 4.420 nan 0.000 0.231 16 P C 0.780 177.952 177.300 -0.215 0.000 1.168 16 P CA 1.138 64.061 63.100 -0.296 0.000 0.779 16 P CB 0.272 31.700 31.700 -0.453 0.000 0.844 17 H N -0.855 118.184 119.070 -0.051 0.000 2.705 17 H HA 0.129 4.702 4.556 0.028 0.000 0.269 17 H C 0.891 176.175 175.328 -0.074 0.000 0.998 17 H CA -0.592 55.425 56.048 -0.052 0.000 1.193 17 H CB 0.378 30.112 29.762 -0.047 0.000 1.485 17 H HN -0.060 nan 8.280 nan 0.000 0.521 18 V N 0.208 120.101 119.914 -0.036 0.000 2.963 18 V HA 0.166 4.303 4.120 0.028 0.000 0.306 18 V C -1.996 174.077 176.094 -0.036 0.000 1.077 18 V CA -2.158 60.060 62.300 -0.137 0.000 1.124 18 V CB 0.393 31.967 31.823 -0.415 0.000 0.987 18 V HN -0.030 nan 8.190 nan 0.000 0.487 19 P HA 0.073 nan 4.420 nan 0.000 0.269 19 P C 0.838 178.183 177.300 0.075 0.000 1.211 19 P CA 0.251 63.383 63.100 0.054 0.000 0.781 19 P CB 0.317 32.066 31.700 0.083 0.000 0.877 20 E N 0.330 120.563 120.200 0.056 0.000 2.204 20 E HA -0.136 4.231 4.350 0.028 0.000 0.195 20 E C 1.521 178.152 176.600 0.051 0.000 0.990 20 E CA 1.568 57.995 56.400 0.047 0.000 0.821 20 E CB -0.865 28.854 29.700 0.032 0.000 0.750 20 E HN 0.543 nan 8.360 nan 0.000 0.477 21 G N -0.021 108.814 108.800 0.058 0.000 3.126 21 G HA2 -0.070 3.907 3.960 0.028 0.000 0.224 21 G HA3 -0.070 3.907 3.960 0.028 0.000 0.224 21 G C 0.053 174.985 174.900 0.053 0.000 1.142 21 G CA -0.386 44.739 45.100 0.042 0.000 0.759 21 G HN 0.259 nan 8.290 nan 0.000 0.550 22 H N 1.728 120.794 119.070 -0.006 0.000 3.001 22 H HA 0.004 4.577 4.556 0.028 0.000 0.334 22 H C 1.698 177.011 175.328 -0.026 0.000 1.034 22 H CA 0.848 56.889 56.048 -0.013 0.000 1.420 22 H CB 1.177 30.937 29.762 -0.004 0.000 1.405 22 H HN 0.347 nan 8.280 nan 0.000 0.593 23 K N 2.890 123.226 120.400 -0.107 0.000 2.148 23 K HA -0.069 4.268 4.320 0.028 0.000 0.204 23 K C 1.919 178.516 176.600 -0.006 0.000 1.050 23 K CA 1.318 57.564 56.287 -0.070 0.000 0.942 23 K CB -0.330 32.069 32.500 -0.167 0.000 0.724 23 K HN 0.339 nan 8.250 nan 0.000 0.446 24 C N 1.445 120.892 119.300 0.245 0.000 2.422 24 C HA 0.028 4.505 4.460 0.028 0.000 0.286 24 C C 2.589 177.680 174.990 0.168 0.000 1.412 24 C CA 0.914 60.034 59.018 0.169 0.000 1.786 24 C CB -1.313 26.564 27.740 0.229 0.000 1.835 24 C HN 0.786 nan 8.230 nan 0.000 0.533 25 G N -0.172 108.715 108.800 0.145 0.000 2.712 25 G HA2 0.042 4.019 3.960 0.028 0.000 0.212 25 G HA3 0.042 4.019 3.960 0.028 0.000 0.212 25 G C 0.759 175.713 174.900 0.091 0.000 1.142 25 G CA -0.210 44.938 45.100 0.080 0.000 0.789 25 G HN 0.532 nan 8.290 nan 0.000 0.535 26 R N -0.360 120.207 120.500 0.112 0.000 2.531 26 R HA 0.343 4.700 4.340 0.028 0.000 0.273 26 R C -0.601 175.815 176.300 0.193 0.000 1.070 26 R CA -0.945 55.218 56.100 0.105 0.000 1.112 26 R CB 1.257 31.593 30.300 0.059 0.000 1.049 26 R HN 0.115 nan 8.270 nan 0.000 0.508 27 L N 4.860 126.149 121.223 0.111 0.000 2.534 27 L HA -0.015 4.342 4.340 0.028 0.000 0.271 27 L C 0.078 177.034 176.870 0.143 0.000 1.178 27 L CA 1.064 55.955 54.840 0.084 0.000 0.907 27 L CB -0.430 41.612 42.059 -0.029 0.000 1.164 27 L HN 0.690 nan 8.230 nan 0.000 0.482 28 H N 2.959 122.048 119.070 0.033 0.000 3.161 28 H HA 0.921 5.494 4.556 0.028 0.000 0.285 28 H C -0.681 174.639 175.328 -0.013 0.000 1.588 28 H CA -0.599 55.438 56.048 -0.018 0.000 1.218 28 H CB 1.387 31.123 29.762 -0.043 0.000 1.841 28 H HN 0.604 nan 8.280 nan 0.000 0.623 29 G N -0.848 107.795 108.800 -0.261 0.000 2.608 29 G HA2 0.497 4.474 3.960 0.028 0.000 0.291 29 G HA3 0.497 4.474 3.960 0.028 0.000 0.291 29 G C -1.990 172.460 174.900 -0.750 0.000 1.425 29 G CA -0.671 44.216 45.100 -0.355 0.000 0.787 29 G HN 0.800 nan 8.290 nan 0.000 0.484 30 H N -0.833 118.082 119.070 -0.259 0.000 3.017 30 H HA 0.425 4.998 4.556 0.029 0.000 0.346 30 H C -0.825 174.266 175.328 -0.396 0.000 1.286 30 H CA -0.632 55.125 56.048 -0.485 0.000 1.120 30 H CB 1.887 30.991 29.762 -1.097 0.000 1.860 30 H HN 0.404 nan 8.280 nan 0.000 0.542 31 S N 2.075 117.670 115.700 -0.174 0.000 3.072 31 S HA 0.190 4.677 4.470 0.028 0.000 0.306 31 S C 0.001 174.452 174.600 -0.248 0.000 1.207 31 S CA -0.449 57.670 58.200 -0.135 0.000 1.008 31 S CB -1.283 61.882 63.200 -0.059 0.000 1.390 31 S HN 0.199 nan 8.310 nan 0.000 0.523 32 F N 2.451 122.148 119.950 -0.422 0.000 2.529 32 F HA 0.237 4.781 4.527 0.027 0.000 0.365 32 F C 1.355 176.920 175.800 -0.392 0.000 1.102 32 F CA -0.121 57.518 58.000 -0.602 0.000 1.271 32 F CB 0.529 38.678 39.000 -1.417 0.000 1.120 32 F HN 0.217 nan 8.300 nan 0.000 0.579 33 R N 1.528 122.073 120.500 0.076 0.000 2.589 33 R HA 0.713 5.070 4.340 0.028 0.000 0.293 33 R C -1.475 175.060 176.300 0.392 0.000 0.963 33 R CA -1.062 55.157 56.100 0.199 0.000 0.905 33 R CB 2.402 32.731 30.300 0.049 0.000 1.144 33 R HN 0.502 nan 8.270 nan 0.000 0.459 34 V N 1.879 122.067 119.914 0.456 0.000 2.577 34 V HA 0.752 4.889 4.120 0.028 0.000 0.303 34 V C -1.176 175.134 176.094 0.360 0.000 1.042 34 V CA -0.428 62.144 62.300 0.453 0.000 0.872 34 V CB 1.666 33.806 31.823 0.527 0.000 0.998 34 V HN 0.907 nan 8.190 nan 0.000 0.423 35 A N 7.112 130.117 122.820 0.308 0.000 2.305 35 A HA 0.875 5.212 4.320 0.028 0.000 0.322 35 A C -0.714 177.026 177.584 0.261 0.000 1.187 35 A CA -0.572 51.605 52.037 0.232 0.000 0.825 35 A CB 0.870 19.957 19.000 0.144 0.000 1.164 35 A HN 0.877 nan 8.150 nan 0.000 0.498 36 I N 3.349 124.036 120.570 0.194 0.000 2.330 36 I HA 0.275 4.462 4.170 0.028 0.000 0.289 36 I C -0.144 176.073 176.117 0.167 0.000 1.001 36 I CA 0.017 61.423 61.300 0.177 0.000 1.193 36 I CB 1.001 39.038 38.000 0.062 0.000 1.345 36 I HN 0.638 nan 8.210 nan 0.000 0.461 37 H N 7.149 126.313 119.070 0.157 0.000 2.472 37 H HA 0.651 5.222 4.556 0.026 0.000 0.338 37 H C -0.511 174.877 175.328 0.100 0.000 1.133 37 H CA -0.694 55.459 56.048 0.175 0.000 1.216 37 H CB 2.490 32.349 29.762 0.162 0.000 1.497 37 H HN 0.506 nan 8.280 nan 0.000 0.500 38 I N -0.941 119.740 120.570 0.186 0.000 2.934 38 I HA 0.569 4.756 4.170 0.028 0.000 0.306 38 I C -0.996 175.161 176.117 0.067 0.000 1.110 38 I CA -0.936 60.415 61.300 0.085 0.000 1.019 38 I CB 3.062 41.066 38.000 0.007 0.000 1.227 38 I HN 0.482 nan 8.210 nan 0.000 0.434 39 E N 2.181 122.398 120.200 0.027 0.000 2.288 39 E HA 0.786 5.153 4.350 0.028 0.000 0.268 39 E C -0.539 175.984 176.600 -0.129 0.000 0.885 39 E CA -0.954 55.407 56.400 -0.066 0.000 0.767 39 E CB 2.617 32.365 29.700 0.079 0.000 1.220 39 E HN 1.033 nan 8.360 nan 0.000 0.427 40 G N 1.089 109.689 108.800 -0.333 0.000 2.428 40 G HA2 0.179 4.156 3.960 0.028 0.000 0.304 40 G HA3 0.179 4.156 3.960 0.028 0.000 0.304 40 G C -1.580 173.184 174.900 -0.227 0.000 1.303 40 G CA -0.769 44.216 45.100 -0.191 0.000 0.825 40 G HN 0.516 nan 8.290 nan 0.000 0.484 41 E N -0.644 119.535 120.200 -0.035 0.000 2.277 41 E HA 0.525 4.892 4.350 0.028 0.000 0.274 41 E C 0.092 176.696 176.600 0.006 0.000 1.022 41 E CA -0.805 55.602 56.400 0.012 0.000 0.853 41 E CB 1.865 31.606 29.700 0.069 0.000 1.086 41 E HN 0.916 nan 8.360 nan 0.000 0.397 42 V N 1.683 121.606 119.914 0.015 0.000 2.498 42 V HA 0.269 4.406 4.120 0.028 0.000 0.279 42 V C -0.304 175.810 176.094 0.033 0.000 1.048 42 V CA -0.570 61.748 62.300 0.028 0.000 0.967 42 V CB 1.301 33.137 31.823 0.022 0.000 0.988 42 V HN 0.832 nan 8.190 nan 0.000 0.473 43 D N 5.524 125.951 120.400 0.045 0.000 2.350 43 D HA 0.407 5.064 4.640 0.028 0.000 0.249 43 D C -1.651 174.650 176.300 0.002 0.000 1.119 43 D CA -1.513 52.508 54.000 0.034 0.000 0.886 43 D CB 1.924 42.756 40.800 0.054 0.000 1.195 43 D HN 0.474 nan 8.370 nan 0.000 0.437 44 P HA -0.087 nan 4.420 nan 0.000 0.221 44 P C 0.472 177.765 177.300 -0.011 0.000 1.150 44 P CA 1.045 64.146 63.100 0.002 0.000 0.800 44 P CB 0.166 31.877 31.700 0.018 0.000 0.787 45 H N -0.247 118.771 119.070 -0.086 0.000 2.320 45 H HA -0.042 4.533 4.556 0.032 0.000 0.309 45 H C 1.878 177.085 175.328 -0.201 0.000 1.057 45 H CA 2.410 58.388 56.048 -0.117 0.000 1.374 45 H CB -0.657 29.048 29.762 -0.095 0.000 1.421 45 H HN -0.025 nan 8.280 nan 0.000 0.532 46 T N -2.886 111.474 114.554 -0.323 0.000 2.867 46 T HA 0.070 4.437 4.350 0.028 0.000 0.268 46 T C 1.873 176.152 174.700 -0.703 0.000 1.057 46 T CA 1.186 62.891 62.100 -0.658 0.000 1.136 46 T CB -0.688 67.789 68.868 -0.651 0.000 0.874 46 T HN 0.706 nan 8.240 nan 0.000 0.466 47 G N 0.794 109.376 108.800 -0.362 0.000 2.141 47 G HA2 -0.121 3.856 3.960 0.028 0.000 0.242 47 G HA3 -0.121 3.856 3.960 0.028 0.000 0.242 47 G C -0.224 174.642 174.900 -0.057 0.000 0.982 47 G CA 0.268 45.245 45.100 -0.206 0.000 0.662 47 G HN 1.027 nan 8.290 nan 0.000 0.527 48 W N -1.630 119.606 121.300 -0.108 0.000 3.040 48 W HA 0.848 5.517 4.660 0.014 0.000 0.344 48 W C 0.366 176.805 176.519 -0.134 0.000 1.201 48 W CA -1.900 55.356 57.345 -0.148 0.000 1.119 48 W CB -0.076 29.260 29.460 -0.208 0.000 1.478 48 W HN -0.055 nan 8.180 nan 0.000 0.586 49 I N 1.250 121.885 120.570 0.109 0.000 2.270 49 I HA 0.094 4.281 4.170 0.028 0.000 0.239 49 I C 0.878 176.954 176.117 -0.067 0.000 1.080 49 I CA 1.017 62.310 61.300 -0.012 0.000 1.383 49 I CB -0.052 37.880 38.000 -0.113 0.000 1.097 49 I HN 0.464 nan 8.210 nan 0.000 0.420 50 R N 0.293 120.572 120.500 -0.368 0.000 2.634 50 R HA 0.201 4.558 4.340 0.028 0.000 0.263 50 R C -1.449 174.170 176.300 -1.135 0.000 1.060 50 R CA -0.830 54.915 56.100 -0.592 0.000 0.898 50 R CB 0.943 31.072 30.300 -0.286 0.000 1.253 50 R HN -0.181 nan 8.270 nan 0.000 0.461 51 D N 1.655 121.163 120.400 -1.487 0.000 2.583 51 D HA -0.069 4.588 4.640 0.028 0.000 0.232 51 D C 0.580 176.428 176.300 -0.753 0.000 1.128 51 D CA 0.200 53.288 54.000 -1.521 0.000 0.859 51 D CB 0.321 40.569 40.800 -0.920 0.000 1.169 51 D HN 0.428 nan 8.370 nan 0.000 0.481 52 F N 2.497 122.126 119.950 -0.536 0.000 2.202 52 F HA -0.167 4.371 4.527 0.018 0.000 0.301 52 F C 2.469 178.146 175.800 -0.206 0.000 1.082 52 F CA 1.261 59.073 58.000 -0.314 0.000 1.313 52 F CB -0.724 38.112 39.000 -0.273 0.000 1.024 52 F HN 0.529 nan 8.300 nan 0.000 0.495 53 A N -0.667 122.134 122.820 -0.032 0.000 2.067 53 A HA -0.148 4.189 4.320 0.028 0.000 0.219 53 A C 2.135 179.718 177.584 -0.001 0.000 1.158 53 A CA 1.402 53.440 52.037 0.001 0.000 0.661 53 A CB -0.612 18.384 19.000 -0.006 0.000 0.801 53 A HN 0.424 nan 8.150 nan 0.000 0.452 54 E N -0.406 119.754 120.200 -0.068 0.000 2.112 54 E HA -0.054 4.313 4.350 0.028 0.000 0.190 54 E C 1.746 178.349 176.600 0.004 0.000 0.979 54 E CA 0.738 57.110 56.400 -0.046 0.000 0.814 54 E CB -0.154 29.485 29.700 -0.102 0.000 0.762 54 E HN 0.707 nan 8.360 nan 0.000 0.460 55 I N 1.275 121.858 120.570 0.022 0.000 2.179 55 I HA -0.307 3.880 4.170 0.028 0.000 0.242 55 I C 2.561 178.815 176.117 0.229 0.000 1.088 55 I CA 1.161 62.522 61.300 0.103 0.000 1.357 55 I CB -0.252 37.821 38.000 0.122 0.000 1.051 55 I HN 0.028 nan 8.210 nan 0.000 0.409 56 K N 1.532 122.115 120.400 0.305 0.000 2.001 56 K HA -0.265 4.072 4.320 0.028 0.000 0.214 56 K C 2.227 178.929 176.600 0.170 0.000 1.050 56 K CA 1.997 58.521 56.287 0.396 0.000 0.934 56 K CB -0.278 32.418 32.500 0.326 0.000 0.718 56 K HN 0.283 nan 8.250 nan 0.000 0.443 57 A N 1.132 124.012 122.820 0.099 0.000 1.917 57 A HA -0.190 4.147 4.320 0.028 0.000 0.219 57 A C 2.172 179.773 177.584 0.028 0.000 1.182 57 A CA 1.962 54.026 52.037 0.045 0.000 0.633 57 A CB -0.712 18.304 19.000 0.027 0.000 0.819 57 A HN 0.439 nan 8.150 nan 0.000 0.448 58 I N -2.302 118.293 120.570 0.042 0.000 2.226 58 I HA -0.208 3.979 4.170 0.028 0.000 0.245 58 I C 2.278 178.423 176.117 0.047 0.000 1.100 58 I CA 1.422 62.739 61.300 0.029 0.000 1.374 58 I CB -0.257 37.758 38.000 0.025 0.000 1.057 58 I HN 0.419 nan 8.210 nan 0.000 0.413 59 F N 1.744 121.610 119.950 -0.140 0.000 2.407 59 F HA -0.108 4.438 4.527 0.031 0.000 0.299 59 F C 2.327 178.014 175.800 -0.190 0.000 1.097 59 F CA 1.159 59.017 58.000 -0.237 0.000 1.422 59 F CB -0.326 38.363 39.000 -0.519 0.000 1.067 59 F HN -0.131 nan 8.300 nan 0.000 0.539 60 K N 0.531 120.823 120.400 -0.179 0.000 2.034 60 K HA -0.218 4.119 4.320 0.028 0.000 0.214 60 K C -0.667 175.830 176.600 -0.172 0.000 1.051 60 K CA 2.258 58.447 56.287 -0.165 0.000 0.931 60 K CB -1.277 31.192 32.500 -0.052 0.000 0.715 60 K HN 0.177 nan 8.250 nan 0.000 0.446 61 P HA -0.151 nan 4.420 nan 0.000 0.215 61 P C 1.199 178.372 177.300 -0.212 0.000 1.157 61 P CA 1.411 64.425 63.100 -0.143 0.000 0.868 61 P CB -0.007 31.630 31.700 -0.106 0.000 0.788 62 I N -2.361 118.015 120.570 -0.324 0.000 2.226 62 I HA -0.275 3.912 4.170 0.028 0.000 0.245 62 I C 2.487 178.283 176.117 -0.534 0.000 1.100 62 I CA 1.470 62.551 61.300 -0.365 0.000 1.374 62 I CB -0.740 37.022 38.000 -0.397 0.000 1.057 62 I HN -0.079 nan 8.210 nan 0.000 0.413 63 Y N 1.801 121.495 120.300 -1.011 0.000 2.200 63 Y HA -0.239 4.329 4.550 0.030 0.000 0.290 63 Y C 2.378 178.030 175.900 -0.412 0.000 1.137 63 Y CA 1.681 59.252 58.100 -0.881 0.000 1.163 63 Y CB -0.229 37.697 38.460 -0.890 0.000 0.988 63 Y HN 0.149 nan 8.280 nan 0.000 0.518 64 E N -0.085 119.926 120.200 -0.314 0.000 2.110 64 E HA -0.262 4.105 4.350 0.028 0.000 0.193 64 E C 2.194 178.645 176.600 -0.249 0.000 0.988 64 E CA 1.364 57.619 56.400 -0.242 0.000 0.804 64 E CB -0.151 29.500 29.700 -0.082 0.000 0.745 64 E HN 0.643 nan 8.360 nan 0.000 0.458 65 Q N -0.102 119.562 119.800 -0.227 0.000 2.135 65 Q HA -0.195 4.162 4.340 0.028 0.000 0.204 65 Q C 1.978 177.809 176.000 -0.282 0.000 0.981 65 Q CA 0.918 56.613 55.803 -0.181 0.000 0.856 65 Q CB 0.061 28.757 28.738 -0.070 0.000 0.902 65 Q HN 0.189 nan 8.270 nan 0.000 0.425 66 L N 0.517 121.464 121.223 -0.461 0.000 2.068 66 L HA -0.018 4.339 4.340 0.028 0.000 0.204 66 L C 0.662 177.261 176.870 -0.453 0.000 1.076 66 L CA 1.238 55.685 54.840 -0.655 0.000 0.753 66 L CB -0.567 40.758 42.059 -1.223 0.000 0.910 66 L HN 0.121 nan 8.230 nan 0.000 0.439 67 D N -1.608 118.495 120.400 -0.495 0.000 2.389 67 D HA 0.070 4.727 4.640 0.028 0.000 0.247 67 D C -0.046 176.268 176.300 0.024 0.000 1.128 67 D CA -0.011 53.863 54.000 -0.210 0.000 0.884 67 D CB 0.255 40.745 40.800 -0.517 0.000 1.194 67 D HN 0.266 nan 8.370 nan 0.000 0.441 68 H N 1.521 120.598 119.070 0.013 0.000 2.677 68 H HA -0.189 4.384 4.556 0.028 0.000 0.321 68 H C -0.846 174.487 175.328 0.008 0.000 1.171 68 H CA 0.973 57.037 56.048 0.026 0.000 1.139 68 H CB -1.137 28.636 29.762 0.018 0.000 1.515 68 H HN 0.329 nan 8.280 nan 0.000 0.423 69 N N -0.642 118.097 118.700 0.065 0.000 2.825 69 N HA 0.172 4.929 4.740 0.028 0.000 0.253 69 N C -1.413 174.156 175.510 0.099 0.000 1.426 69 N CA -0.773 52.308 53.050 0.052 0.000 0.851 69 N CB 1.063 39.534 38.487 -0.028 0.000 1.470 69 N HN 0.076 nan 8.380 nan 0.000 0.517 70 Y N 2.017 122.288 120.300 -0.048 0.000 2.454 70 Y HA 0.263 4.830 4.550 0.028 0.000 0.345 70 Y C 0.878 176.728 175.900 -0.084 0.000 0.970 70 Y CA -0.454 57.618 58.100 -0.045 0.000 1.204 70 Y CB 0.174 38.613 38.460 -0.035 0.000 1.122 70 Y HN 0.468 nan 8.280 nan 0.000 0.514 71 L N 4.676 125.746 121.223 -0.256 0.000 2.127 71 L HA -0.236 4.121 4.340 0.028 0.000 0.211 71 L C 1.548 178.100 176.870 -0.529 0.000 1.089 71 L CA 1.509 56.120 54.840 -0.381 0.000 0.757 71 L CB -0.956 40.933 42.059 -0.284 0.000 0.899 71 L HN 0.642 nan 8.230 nan 0.000 0.434 72 N N -0.566 117.636 118.700 -0.829 0.000 2.443 72 N HA -0.147 4.610 4.740 0.028 0.000 0.184 72 N C 1.111 176.311 175.510 -0.518 0.000 1.037 72 N CA 0.877 53.496 53.050 -0.718 0.000 0.896 72 N CB -0.193 37.788 38.487 -0.843 0.000 0.959 72 N HN 0.297 nan 8.380 nan 0.000 0.442 73 D N -0.051 120.056 120.400 -0.488 0.000 2.349 73 D HA 0.106 4.763 4.640 0.028 0.000 0.215 73 D C 0.045 176.245 176.300 -0.167 0.000 1.016 73 D CA 0.155 54.032 54.000 -0.206 0.000 0.870 73 D CB 0.243 41.004 40.800 -0.064 0.000 0.917 73 D HN 0.297 nan 8.370 nan 0.000 0.524 74 I N 2.383 122.806 120.570 -0.245 0.000 2.352 74 I HA 0.140 4.327 4.170 0.028 0.000 0.290 74 I C -2.115 173.912 176.117 -0.149 0.000 1.036 74 I CA -2.017 59.156 61.300 -0.211 0.000 1.336 74 I CB 0.937 38.704 38.000 -0.388 0.000 1.407 74 I HN -0.372 nan 8.210 nan 0.000 0.497 75 P HA -0.031 nan 4.420 nan 0.000 0.260 75 P C 0.876 178.257 177.300 0.135 0.000 1.172 75 P CA 0.882 64.010 63.100 0.046 0.000 0.760 75 P CB 0.441 32.191 31.700 0.084 0.000 0.773 76 G N 2.728 111.579 108.800 0.084 0.000 2.213 76 G HA2 -0.238 3.739 3.960 0.028 0.000 0.236 76 G HA3 -0.238 3.739 3.960 0.028 0.000 0.236 76 G C 0.275 175.168 174.900 -0.013 0.000 0.991 76 G CA -0.177 45.022 45.100 0.164 0.000 0.629 76 G HN 0.510 nan 8.290 nan 0.000 0.517 77 L N 0.696 121.784 121.223 -0.224 0.000 3.209 77 L HA 0.366 4.723 4.340 0.028 0.000 0.279 77 L C 1.340 178.062 176.870 -0.247 0.000 1.301 77 L CA -0.272 54.371 54.840 -0.328 0.000 1.004 77 L CB 0.775 42.461 42.059 -0.622 0.000 1.402 77 L HN 0.090 nan 8.230 nan 0.000 0.577 78 E N -0.188 119.915 120.200 -0.163 0.000 2.338 78 E HA -0.099 4.268 4.350 0.028 0.000 0.197 78 E C 0.625 177.123 176.600 -0.171 0.000 1.007 78 E CA 0.556 56.863 56.400 -0.154 0.000 0.849 78 E CB -0.062 29.586 29.700 -0.086 0.000 0.774 78 E HN 0.185 nan 8.360 nan 0.000 0.506 79 N N 0.374 118.989 118.700 -0.142 0.000 2.804 79 N HA 0.125 4.882 4.740 0.028 0.000 0.251 79 N C -2.671 172.782 175.510 -0.094 0.000 1.250 79 N CA -2.251 50.710 53.050 -0.149 0.000 0.820 79 N CB 0.880 39.311 38.487 -0.094 0.000 1.156 79 N HN -0.187 nan 8.380 nan 0.000 0.512 80 P HA 0.105 nan 4.420 nan 0.000 0.220 80 P C 0.013 177.401 177.300 0.146 0.000 1.806 80 P CA -0.140 62.950 63.100 -0.017 0.000 0.976 80 P CB -0.751 30.937 31.700 -0.019 0.000 1.952 81 T N -2.632 111.971 114.554 0.083 0.000 2.726 81 T HA 0.124 4.491 4.350 0.028 0.000 0.294 81 T C 1.521 176.310 174.700 0.148 0.000 1.013 81 T CA -0.126 62.056 62.100 0.136 0.000 0.996 81 T CB 0.250 69.158 68.868 0.067 0.000 1.016 81 T HN -0.040 nan 8.240 nan 0.000 0.529 82 S N 0.306 116.099 115.700 0.156 0.000 2.356 82 S HA -0.108 4.379 4.470 0.028 0.000 0.223 82 S C 2.066 176.713 174.600 0.078 0.000 1.032 82 S CA 1.561 59.840 58.200 0.133 0.000 1.005 82 S CB -0.658 62.601 63.200 0.098 0.000 0.867 82 S HN 0.836 nan 8.310 nan 0.000 0.449 83 E N 1.633 121.857 120.200 0.040 0.000 2.070 83 E HA -0.130 4.237 4.350 0.028 0.000 0.197 83 E C 1.934 178.515 176.600 -0.031 0.000 1.004 83 E CA 1.342 57.736 56.400 -0.011 0.000 0.805 83 E CB -0.225 29.461 29.700 -0.023 0.000 0.744 83 E HN 0.308 nan 8.360 nan 0.000 0.451 84 N N -0.059 118.642 118.700 0.001 0.000 2.244 84 N HA -0.102 4.655 4.740 0.028 0.000 0.183 84 N C 1.506 177.049 175.510 0.056 0.000 1.016 84 N CA 0.497 53.551 53.050 0.007 0.000 0.866 84 N CB -0.173 38.315 38.487 0.002 0.000 0.980 84 N HN 0.078 nan 8.380 nan 0.000 0.430 85 L N 0.822 122.081 121.223 0.061 0.000 2.056 85 L HA -0.061 4.296 4.340 0.028 0.000 0.207 85 L C 2.205 179.211 176.870 0.227 0.000 1.078 85 L CA 1.148 56.052 54.840 0.106 0.000 0.749 85 L CB -1.133 40.970 42.059 0.073 0.000 0.901 85 L HN 0.163 nan 8.230 nan 0.000 0.433 86 C N -0.554 118.842 119.300 0.161 0.000 2.413 86 C HA -0.195 4.282 4.460 0.028 0.000 0.277 86 C C 2.992 178.082 174.990 0.167 0.000 1.228 86 C CA 1.229 60.359 59.018 0.187 0.000 1.731 86 C CB -0.795 27.011 27.740 0.109 0.000 2.042 86 C HN 0.539 nan 8.230 nan 0.000 0.468 87 R N -1.120 119.323 120.500 -0.096 0.000 2.092 87 R HA -0.185 4.172 4.340 0.028 0.000 0.231 87 R C 2.183 178.588 176.300 0.175 0.000 1.119 87 R CA 1.918 57.894 56.100 -0.207 0.000 0.970 87 R CB -0.453 29.615 30.300 -0.387 0.000 0.864 87 R HN 0.735 nan 8.270 nan 0.000 0.440 88 W N 1.175 122.492 121.300 0.030 0.000 2.353 88 W HA -0.154 4.523 4.660 0.028 0.000 0.319 88 W C 1.733 178.323 176.519 0.118 0.000 1.207 88 W CA 1.742 59.121 57.345 0.057 0.000 1.291 88 W CB -0.361 29.102 29.460 0.006 0.000 1.159 88 W HN -0.004 nan 8.180 nan 0.000 0.478 89 I N -0.089 120.758 120.570 0.463 0.000 2.194 89 I HA -0.392 3.795 4.170 0.028 0.000 0.246 89 I C 2.464 178.699 176.117 0.196 0.000 1.093 89 I CA 1.795 63.276 61.300 0.302 0.000 1.355 89 I CB -0.988 37.285 38.000 0.454 0.000 1.046 89 I HN 0.303 nan 8.210 nan 0.000 0.413 90 W N 2.010 123.396 121.300 0.143 0.000 2.338 90 W HA -0.229 4.447 4.660 0.026 0.000 0.304 90 W C 2.449 178.997 176.519 0.048 0.000 1.212 90 W CA 1.740 59.175 57.345 0.152 0.000 1.264 90 W CB -0.395 29.285 29.460 0.367 0.000 1.142 90 W HN 0.280 nan 8.180 nan 0.000 0.512 91 Q N -0.076 119.882 119.800 0.263 0.000 2.050 91 Q HA -0.284 4.073 4.340 0.028 0.000 0.202 91 Q C 2.152 178.064 176.000 -0.147 0.000 0.980 91 Q CA 1.851 57.691 55.803 0.061 0.000 0.840 91 Q CB -0.493 28.228 28.738 -0.028 0.000 0.898 91 Q HN 0.128 nan 8.270 nan 0.000 0.424 92 Q N 0.073 119.682 119.800 -0.319 0.000 2.124 92 Q HA -0.125 4.232 4.340 0.028 0.000 0.202 92 Q C 1.670 177.543 176.000 -0.212 0.000 0.977 92 Q CA 1.178 56.759 55.803 -0.370 0.000 0.850 92 Q CB -0.057 28.309 28.738 -0.620 0.000 0.901 92 Q HN 0.215 nan 8.270 nan 0.000 0.429 93 L N -0.733 120.386 121.223 -0.173 0.000 2.316 93 L HA 0.078 4.435 4.340 0.028 0.000 0.207 93 L C 1.736 178.461 176.870 -0.241 0.000 1.070 93 L CA 0.988 55.734 54.840 -0.156 0.000 0.820 93 L CB -0.365 41.629 42.059 -0.108 0.000 0.992 93 L HN -0.052 nan 8.230 nan 0.000 0.466 94 K N 0.706 120.885 120.400 -0.368 0.000 2.059 94 K HA -0.158 4.179 4.320 0.028 0.000 0.212 94 K C -0.763 175.716 176.600 -0.201 0.000 1.050 94 K CA 2.226 58.277 56.287 -0.394 0.000 0.927 94 K CB -1.544 30.707 32.500 -0.415 0.000 0.714 94 K HN 0.198 nan 8.250 nan 0.000 0.447 95 P HA -0.066 nan 4.420 nan 0.000 0.223 95 P C 0.875 178.125 177.300 -0.084 0.000 1.151 95 P CA 1.080 64.126 63.100 -0.089 0.000 0.787 95 P CB 0.058 31.714 31.700 -0.074 0.000 0.788 96 L N -2.252 118.913 121.223 -0.097 0.000 2.307 96 L HA 0.088 4.445 4.340 0.028 0.000 0.211 96 L C 0.859 177.685 176.870 -0.074 0.000 1.099 96 L CA 0.428 55.223 54.840 -0.075 0.000 0.816 96 L CB -0.134 41.883 42.059 -0.069 0.000 0.952 96 L HN -0.036 nan 8.230 nan 0.000 0.455 97 L N 0.433 121.592 121.223 -0.105 0.000 2.481 97 L HA 0.402 4.759 4.340 0.028 0.000 0.255 97 L C -2.202 174.588 176.870 -0.134 0.000 1.192 97 L CA -1.603 53.174 54.840 -0.106 0.000 0.924 97 L CB 0.967 42.962 42.059 -0.107 0.000 1.179 97 L HN -0.236 nan 8.230 nan 0.000 0.491 98 P HA -0.119 nan 4.420 nan 0.000 0.221 98 P C 0.861 178.117 177.300 -0.073 0.000 1.150 98 P CA 0.920 63.969 63.100 -0.084 0.000 0.800 98 P CB 0.195 31.868 31.700 -0.045 0.000 0.787 99 E N -0.127 120.037 120.200 -0.061 0.000 2.511 99 E HA -0.062 4.305 4.350 0.028 0.000 0.196 99 E C 0.521 177.094 176.600 -0.046 0.000 1.066 99 E CA -0.114 56.266 56.400 -0.033 0.000 0.871 99 E CB -0.720 28.965 29.700 -0.024 0.000 0.863 99 E HN 0.169 nan 8.360 nan 0.000 0.520 100 L N 2.762 123.903 121.223 -0.136 0.000 2.578 100 L HA -0.085 4.272 4.340 0.028 0.000 0.279 100 L C 0.842 177.641 176.870 -0.118 0.000 1.227 100 L CA 0.856 55.565 54.840 -0.220 0.000 0.900 100 L CB 0.891 42.627 42.059 -0.539 0.000 1.144 100 L HN 0.143 nan 8.230 nan 0.000 0.496 101 S N 2.454 118.200 115.700 0.076 0.000 2.631 101 S HA 0.328 4.815 4.470 0.028 0.000 0.246 101 S C 0.329 175.162 174.600 0.388 0.000 1.068 101 S CA -0.279 58.073 58.200 0.253 0.000 0.995 101 S CB 0.182 63.490 63.200 0.181 0.000 0.944 101 S HN 0.621 nan 8.310 nan 0.000 0.529 102 K N 0.696 121.338 120.400 0.403 0.000 2.569 102 K HA 0.556 4.893 4.320 0.028 0.000 0.259 102 K C -2.230 174.599 176.600 0.382 0.000 0.932 102 K CA -0.467 56.016 56.287 0.326 0.000 0.833 102 K CB 2.308 34.768 32.500 -0.066 0.000 1.340 102 K HN 0.064 nan 8.250 nan 0.000 0.429 103 V N 3.553 123.721 119.914 0.424 0.000 2.495 103 V HA 0.580 4.717 4.120 0.028 0.000 0.298 103 V C -0.570 175.678 176.094 0.256 0.000 1.031 103 V CA -0.772 61.752 62.300 0.372 0.000 0.871 103 V CB 1.632 33.738 31.823 0.472 0.000 0.988 103 V HN 0.712 nan 8.190 nan 0.000 0.432 104 R N 3.020 123.655 120.500 0.226 0.000 2.513 104 R HA 0.783 5.140 4.340 0.028 0.000 0.301 104 R C -1.879 174.504 176.300 0.138 0.000 0.968 104 R CA -0.346 55.820 56.100 0.110 0.000 0.872 104 R CB 2.028 32.401 30.300 0.121 0.000 1.177 104 R HN 0.557 nan 8.270 nan 0.000 0.444 105 V N 4.545 124.476 119.914 0.029 0.000 2.540 105 V HA 0.404 4.541 4.120 0.028 0.000 0.302 105 V C -0.591 175.445 176.094 -0.098 0.000 1.035 105 V CA -0.743 61.633 62.300 0.126 0.000 0.873 105 V CB 1.825 33.778 31.823 0.216 0.000 0.992 105 V HN 0.804 nan 8.190 nan 0.000 0.428 106 H N 3.474 122.607 119.070 0.105 0.000 2.685 106 H HA 0.304 4.877 4.556 0.027 0.000 0.307 106 H C 0.559 175.844 175.328 -0.071 0.000 1.017 106 H CA -0.344 55.713 56.048 0.015 0.000 1.237 106 H CB 2.142 31.899 29.762 -0.007 0.000 1.409 106 H HN 0.790 nan 8.280 nan 0.000 0.488 107 E N 2.669 122.828 120.200 -0.069 0.000 2.077 107 E HA -0.108 4.259 4.350 0.028 0.000 0.193 107 E C 0.515 176.774 176.600 -0.567 0.000 0.989 107 E CA 1.303 57.417 56.400 -0.476 0.000 0.800 107 E CB 0.533 29.983 29.700 -0.416 0.000 0.746 107 E HN 0.688 nan 8.360 nan 0.000 0.452 108 T N -4.220 110.175 114.554 -0.264 0.000 2.864 108 T HA 0.201 4.568 4.350 0.028 0.000 0.289 108 T C 1.026 175.694 174.700 -0.054 0.000 1.082 108 T CA -0.602 61.402 62.100 -0.160 0.000 1.009 108 T CB 1.139 69.939 68.868 -0.113 0.000 1.234 108 T HN 0.085 nan 8.240 nan 0.000 0.526 109 C N 1.245 120.519 119.300 -0.044 0.000 2.422 109 C HA 0.063 4.540 4.460 0.028 0.000 0.286 109 C C 2.382 177.373 174.990 0.001 0.000 1.412 109 C CA 1.225 60.226 59.018 -0.027 0.000 1.786 109 C CB -1.700 26.022 27.740 -0.031 0.000 1.835 109 C HN 1.030 nan 8.230 nan 0.000 0.533 110 T N -2.631 111.925 114.554 0.003 0.000 3.132 110 T HA 0.290 4.657 4.350 0.028 0.000 0.274 110 T C 0.222 174.932 174.700 0.018 0.000 1.011 110 T CA 0.387 62.494 62.100 0.012 0.000 0.899 110 T CB -0.023 68.845 68.868 0.000 0.000 1.089 110 T HN 0.519 nan 8.240 nan 0.000 0.543 111 S N -0.680 115.036 115.700 0.026 0.000 2.794 111 S HA 0.950 5.437 4.470 0.028 0.000 0.299 111 S C -0.337 174.270 174.600 0.011 0.000 1.179 111 S CA -0.504 57.702 58.200 0.011 0.000 0.838 111 S CB 1.671 64.862 63.200 -0.015 0.000 1.206 111 S HN 1.190 nan 8.310 nan 0.000 0.523 112 G N -1.218 107.551 108.800 -0.051 0.000 2.358 112 G HA2 0.467 4.444 3.960 0.028 0.000 0.301 112 G HA3 0.467 4.444 3.960 0.028 0.000 0.301 112 G C -1.623 173.202 174.900 -0.126 0.000 1.539 112 G CA -0.109 44.888 45.100 -0.172 0.000 0.893 112 G HN 1.295 nan 8.290 nan 0.000 0.636 113 C N 0.373 119.586 119.300 -0.144 0.000 2.698 113 C HA 0.885 5.362 4.460 0.028 0.000 0.309 113 C C -0.450 174.508 174.990 -0.054 0.000 1.186 113 C CA -0.473 58.509 59.018 -0.060 0.000 1.474 113 C CB 1.334 29.072 27.740 -0.003 0.000 2.020 113 C HN 0.953 nan 8.230 nan 0.000 0.474 114 E N 3.226 123.418 120.200 -0.012 0.000 2.234 114 E HA 0.537 4.904 4.350 0.028 0.000 0.266 114 E C -2.207 174.448 176.600 0.091 0.000 0.877 114 E CA -0.415 55.993 56.400 0.014 0.000 0.758 114 E CB 1.648 31.320 29.700 -0.048 0.000 1.170 114 E HN 0.682 nan 8.360 nan 0.000 0.415 115 Y N 3.505 123.775 120.300 -0.049 0.000 2.406 115 Y HA 0.423 4.991 4.550 0.030 0.000 0.340 115 Y C -0.438 175.328 175.900 -0.223 0.000 0.975 115 Y CA -0.892 57.126 58.100 -0.137 0.000 1.056 115 Y CB 1.572 39.964 38.460 -0.114 0.000 1.210 115 Y HN 0.624 nan 8.280 nan 0.000 0.448 116 R N 3.318 123.309 120.500 -0.847 0.000 2.586 116 R HA 0.265 4.622 4.340 0.028 0.000 0.336 116 R C 1.010 176.405 176.300 -1.507 0.000 1.060 116 R CA 0.362 55.956 56.100 -0.844 0.000 1.079 116 R CB 0.522 30.603 30.300 -0.366 0.000 1.317 116 R HN 1.095 nan 8.270 nan 0.000 0.568 117 G N 1.758 108.826 108.800 -2.887 0.000 2.168 117 G HA2 -0.381 3.596 3.960 0.028 0.000 0.263 117 G HA3 -0.381 3.596 3.960 0.028 0.000 0.263 117 G C 0.072 174.443 174.900 -0.881 0.000 0.977 117 G CA 0.798 44.565 45.100 -2.222 0.000 0.659 117 G HN 0.512 nan 8.290 nan 0.000 0.533 118 D N 0.000 119.983 120.400 -0.695 0.000 6.856 118 D HA 0.000 4.657 4.640 0.028 0.000 0.175 118 D CA 0.000 53.840 54.000 -0.267 0.000 0.868 118 D CB 0.000 40.681 40.800 -0.198 0.000 0.688 118 D HN 0.000 nan 8.370 nan 0.000 0.683