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 3ffx_1_B DATA FIRST_RESID 2 DATA SEQUENCE ADKELKFLVV DDESTMRRIV RNLLKELGFN NVEEAEDGVD ALNKLQAGGY DATA SEQUENCE GFVISDWRMP NMDGLELLKT IRADGAMSAL PVLMVTAHAK KENIIAAAQA DATA SEQUENCE GASGYVVKPF TAATLEEKLN KIFEKLGM 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.555 177.584 -0.049 0.000 1.274 2 A CA 0.000 51.863 52.037 -0.289 0.000 0.836 2 A CB 0.000 18.378 19.000 -1.037 0.000 0.831 3 D N 0.555 120.938 120.400 -0.029 0.000 2.450 3 D HA 0.174 4.814 4.640 -0.000 0.000 0.247 3 D C 0.753 177.158 176.300 0.174 0.000 1.162 3 D CA 0.155 54.177 54.000 0.037 0.000 0.879 3 D CB 0.866 41.675 40.800 0.014 0.000 1.163 3 D HN 0.348 nan 8.370 nan 0.000 0.472 4 K N 2.817 123.261 120.400 0.074 0.000 2.432 4 K HA -0.022 4.298 4.320 -0.000 0.000 0.196 4 K C 0.847 177.557 176.600 0.183 0.000 1.038 4 K CA 0.450 56.762 56.287 0.042 0.000 0.986 4 K CB 0.356 32.766 32.500 -0.150 0.000 0.782 4 K HN 0.524 nan 8.250 nan 0.000 0.485 5 E N 0.607 120.891 120.200 0.140 0.000 2.463 5 E HA 0.015 4.365 4.350 -0.000 0.000 0.193 5 E C -0.003 176.678 176.600 0.136 0.000 1.041 5 E CA -0.355 56.119 56.400 0.124 0.000 0.879 5 E CB -0.070 29.662 29.700 0.053 0.000 0.997 5 E HN 0.054 nan 8.360 nan 0.000 0.478 6 L N 2.255 123.589 121.223 0.184 0.000 2.667 6 L HA -0.107 4.232 4.340 -0.000 0.000 0.278 6 L C 0.385 177.327 176.870 0.120 0.000 1.217 6 L CA 0.932 55.829 54.840 0.094 0.000 0.935 6 L CB 0.189 42.268 42.059 0.034 0.000 1.193 6 L HN -0.221 nan 8.230 nan 0.000 0.493 7 K N 5.263 125.660 120.400 -0.004 0.000 2.262 7 K HA 0.248 4.568 4.320 -0.000 0.000 0.282 7 K C -1.082 175.562 176.600 0.073 0.000 1.066 7 K CA -0.474 55.823 56.287 0.017 0.000 0.901 7 K CB 0.312 32.688 32.500 -0.207 0.000 1.089 7 K HN 0.404 nan 8.250 nan 0.000 0.476 8 F N 3.846 123.887 119.950 0.152 0.000 2.404 8 F HA 0.301 4.828 4.527 -0.000 0.000 0.339 8 F C 0.080 176.079 175.800 0.332 0.000 1.105 8 F CA -0.848 57.280 58.000 0.212 0.000 1.087 8 F CB 0.982 40.015 39.000 0.056 0.000 1.143 8 F HN 0.319 nan 8.300 nan 0.000 0.491 9 L N 4.373 125.836 121.223 0.399 0.000 2.305 9 L HA 0.620 4.960 4.340 -0.000 0.000 0.284 9 L C -1.089 175.878 176.870 0.161 0.000 1.013 9 L CA -0.519 54.431 54.840 0.182 0.000 0.819 9 L CB 1.311 43.226 42.059 -0.239 0.000 1.227 9 L HN 0.327 nan 8.230 nan 0.000 0.417 10 V N 6.153 126.152 119.914 0.141 0.000 2.347 10 V HA 0.460 4.580 4.120 -0.000 0.000 0.280 10 V C -0.366 175.764 176.094 0.060 0.000 1.021 10 V CA -0.632 61.733 62.300 0.108 0.000 0.847 10 V CB 1.481 33.366 31.823 0.103 0.000 0.990 10 V HN 0.492 nan 8.190 nan 0.000 0.444 11 V N 4.350 124.288 119.914 0.041 0.000 2.357 11 V HA 0.658 4.778 4.120 -0.000 0.000 0.284 11 V C -0.483 175.631 176.094 0.033 0.000 1.018 11 V CA -0.308 62.004 62.300 0.020 0.000 0.841 11 V CB 1.572 33.389 31.823 -0.011 0.000 0.991 11 V HN 0.931 nan 8.190 nan 0.000 0.437 12 D N 2.748 123.172 120.400 0.040 0.000 2.745 12 D HA 0.105 4.744 4.640 -0.000 0.000 0.221 12 D C -0.138 176.190 176.300 0.047 0.000 1.237 12 D CA -0.277 53.755 54.000 0.052 0.000 0.781 12 D CB 2.656 43.494 40.800 0.064 0.000 1.575 12 D HN 0.639 nan 8.370 nan 0.000 0.482 13 D N 1.235 121.667 120.400 0.053 0.000 2.363 13 D HA -0.071 4.569 4.640 -0.000 0.000 0.220 13 D C -0.206 176.119 176.300 0.042 0.000 0.994 13 D CA 0.603 54.630 54.000 0.045 0.000 0.890 13 D CB 0.386 41.215 40.800 0.048 0.000 0.906 13 D HN 0.352 nan 8.370 nan 0.000 0.530 14 E N 0.556 120.784 120.200 0.047 0.000 2.109 14 E HA 0.174 4.524 4.350 -0.000 0.000 0.278 14 E C 0.880 177.502 176.600 0.037 0.000 0.954 14 E CA -0.296 56.128 56.400 0.040 0.000 0.779 14 E CB 1.735 31.459 29.700 0.041 0.000 1.093 14 E HN 0.099 nan 8.360 nan 0.000 0.401 15 S N 1.995 117.713 115.700 0.030 0.000 2.399 15 S HA -0.193 4.276 4.470 -0.000 0.000 0.231 15 S C 1.730 176.346 174.600 0.027 0.000 1.022 15 S CA 1.598 59.816 58.200 0.029 0.000 0.983 15 S CB -0.240 62.974 63.200 0.024 0.000 0.803 15 S HN 0.451 nan 8.310 nan 0.000 0.480 16 T N 2.310 116.877 114.554 0.021 0.000 2.720 16 T HA -0.033 4.317 4.350 -0.000 0.000 0.268 16 T C 1.738 176.449 174.700 0.019 0.000 1.037 16 T CA 1.931 64.039 62.100 0.013 0.000 1.144 16 T CB -0.433 68.437 68.868 0.004 0.000 0.864 16 T HN 0.321 nan 8.240 nan 0.000 0.444 17 M N 0.811 120.431 119.600 0.034 0.000 2.132 17 M HA 0.056 4.536 4.480 -0.000 0.000 0.263 17 M C 2.218 178.565 176.300 0.078 0.000 1.065 17 M CA 1.391 56.727 55.300 0.061 0.000 1.122 17 M CB -0.573 32.073 32.600 0.077 0.000 1.365 17 M HN 0.087 nan 8.290 nan 0.000 0.411 18 R N -0.984 119.554 120.500 0.063 0.000 2.096 18 R HA -0.098 4.242 4.340 -0.000 0.000 0.235 18 R C 2.379 178.712 176.300 0.054 0.000 1.127 18 R CA 1.306 57.444 56.100 0.063 0.000 0.968 18 R CB -0.434 29.898 30.300 0.053 0.000 0.861 18 R HN 0.333 nan 8.270 nan 0.000 0.440 19 R N 0.999 121.523 120.500 0.040 0.000 2.096 19 R HA -0.058 4.282 4.340 -0.000 0.000 0.235 19 R C 2.197 178.511 176.300 0.024 0.000 1.127 19 R CA 1.125 57.242 56.100 0.028 0.000 0.968 19 R CB -0.162 30.149 30.300 0.017 0.000 0.861 19 R HN 0.162 nan 8.270 nan 0.000 0.440 20 I N -0.270 120.315 120.570 0.025 0.000 2.127 20 I HA -0.302 3.867 4.170 -0.000 0.000 0.241 20 I C 2.108 178.266 176.117 0.067 0.000 1.075 20 I CA 1.296 62.606 61.300 0.016 0.000 1.334 20 I CB -0.260 37.723 38.000 -0.029 0.000 1.040 20 I HN 0.045 nan 8.210 nan 0.000 0.405 21 V N 0.791 120.776 119.914 0.117 0.000 2.295 21 V HA -0.295 3.825 4.120 -0.000 0.000 0.246 21 V C 2.621 178.732 176.094 0.030 0.000 1.049 21 V CA 2.042 64.410 62.300 0.113 0.000 1.024 21 V CB -0.844 31.043 31.823 0.106 0.000 0.648 21 V HN 0.425 nan 8.190 nan 0.000 0.447 22 R N 0.422 120.938 120.500 0.027 0.000 2.083 22 R HA -0.238 4.102 4.340 -0.000 0.000 0.237 22 R C 2.109 178.411 176.300 0.002 0.000 1.137 22 R CA 2.511 58.616 56.100 0.009 0.000 0.951 22 R CB -0.371 29.946 30.300 0.028 0.000 0.851 22 R HN 0.605 nan 8.270 nan 0.000 0.434 23 N N -0.005 118.702 118.700 0.011 0.000 2.188 23 N HA -0.102 4.638 4.740 -0.000 0.000 0.184 23 N C 1.745 177.258 175.510 0.005 0.000 1.018 23 N CA 1.244 54.297 53.050 0.006 0.000 0.858 23 N CB -0.032 38.456 38.487 0.002 0.000 0.989 23 N HN 0.175 nan 8.380 nan 0.000 0.426 24 L N 0.272 121.504 121.223 0.016 0.000 2.046 24 L HA -0.129 4.210 4.340 -0.000 0.000 0.208 24 L C 1.971 178.846 176.870 0.007 0.000 1.077 24 L CA 0.865 55.720 54.840 0.025 0.000 0.747 24 L CB -0.417 41.684 42.059 0.070 0.000 0.896 24 L HN 0.230 nan 8.230 nan 0.000 0.432 25 L N -0.185 121.017 121.223 -0.034 0.000 2.083 25 L HA -0.259 4.081 4.340 -0.000 0.000 0.209 25 L C 2.711 179.599 176.870 0.029 0.000 1.083 25 L CA 1.357 56.168 54.840 -0.049 0.000 0.752 25 L CB -0.493 41.411 42.059 -0.258 0.000 0.899 25 L HN 0.272 nan 8.230 nan 0.000 0.433 26 K N 0.302 120.703 120.400 0.001 0.000 2.032 26 K HA -0.275 4.044 4.320 -0.000 0.000 0.209 26 K C 2.080 178.666 176.600 -0.024 0.000 1.048 26 K CA 1.832 58.116 56.287 -0.004 0.000 0.927 26 K CB 0.031 32.530 32.500 -0.002 0.000 0.712 26 K HN 0.075 nan 8.250 nan 0.000 0.441 27 E N 0.952 121.143 120.200 -0.015 0.000 2.085 27 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 27 E C 1.749 178.325 176.600 -0.041 0.000 0.994 27 E CA 1.318 57.705 56.400 -0.021 0.000 0.801 27 E CB -0.189 29.507 29.700 -0.006 0.000 0.743 27 E HN 0.378 nan 8.360 nan 0.000 0.453 28 L N -1.283 119.924 121.223 -0.026 0.000 2.551 28 L HA 0.113 4.453 4.340 -0.000 0.000 0.228 28 L C 1.499 178.183 176.870 -0.310 0.000 1.153 28 L CA 0.647 55.449 54.840 -0.064 0.000 0.851 28 L CB -0.213 41.917 42.059 0.118 0.000 0.959 28 L HN 0.494 nan 8.230 nan 0.000 0.451 29 G N -0.795 107.833 108.800 -0.287 0.000 2.168 29 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.197 29 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.197 29 G C -0.060 174.590 174.900 -0.417 0.000 0.997 29 G CA -0.672 44.206 45.100 -0.371 0.000 0.658 29 G HN 0.147 nan 8.290 nan 0.000 0.513 30 F N 1.805 121.720 119.950 -0.057 0.000 2.334 30 F HA 0.510 5.037 4.527 -0.000 0.000 0.367 30 F C 1.024 176.792 175.800 -0.053 0.000 1.115 30 F CA -1.106 56.861 58.000 -0.055 0.000 1.116 30 F CB 1.081 39.969 39.000 -0.187 0.000 1.230 30 F HN -0.074 nan 8.300 nan 0.000 0.484 31 N N 1.234 120.017 118.700 0.138 0.000 2.220 31 N HA -0.047 4.693 4.740 -0.000 0.000 0.195 31 N C 0.077 175.650 175.510 0.105 0.000 1.123 31 N CA 0.147 53.249 53.050 0.086 0.000 0.874 31 N CB 0.224 38.736 38.487 0.042 0.000 0.995 31 N HN 0.335 nan 8.380 nan 0.000 0.498 32 N N 1.567 120.361 118.700 0.156 0.000 2.868 32 N HA 0.140 4.880 4.740 -0.000 0.000 0.252 32 N C -1.459 174.168 175.510 0.194 0.000 1.130 32 N CA 0.063 53.195 53.050 0.137 0.000 1.026 32 N CB 0.071 38.630 38.487 0.119 0.000 1.335 32 N HN -0.239 nan 8.380 nan 0.000 0.516 33 V N 2.407 122.418 119.914 0.163 0.000 2.623 33 V HA 0.457 4.577 4.120 -0.000 0.000 0.304 33 V C -0.390 175.810 176.094 0.178 0.000 1.054 33 V CA -0.845 61.575 62.300 0.201 0.000 0.882 33 V CB 2.017 33.914 31.823 0.124 0.000 1.002 33 V HN 0.357 nan 8.190 nan 0.000 0.424 34 E N 2.536 122.885 120.200 0.249 0.000 2.320 34 E HA 0.673 5.022 4.350 -0.000 0.000 0.264 34 E C -1.009 175.697 176.600 0.176 0.000 0.923 34 E CA -0.776 55.756 56.400 0.220 0.000 0.796 34 E CB 2.909 32.798 29.700 0.316 0.000 1.262 34 E HN 0.709 nan 8.360 nan 0.000 0.428 35 E N -0.131 120.141 120.200 0.120 0.000 2.277 35 E HA 0.757 5.107 4.350 -0.000 0.000 0.266 35 E C -1.219 175.410 176.600 0.047 0.000 0.901 35 E CA -1.019 55.427 56.400 0.077 0.000 0.782 35 E CB 2.323 32.062 29.700 0.065 0.000 1.228 35 E HN 0.470 nan 8.360 nan 0.000 0.424 36 A N 1.244 124.080 122.820 0.027 0.000 2.549 36 A HA 0.297 4.617 4.320 -0.000 0.000 0.297 36 A C -0.074 177.518 177.584 0.013 0.000 1.061 36 A CA -0.674 51.368 52.037 0.007 0.000 0.690 36 A CB 1.122 20.106 19.000 -0.027 0.000 1.287 36 A HN 0.841 nan 8.150 nan 0.000 0.402 37 E N 0.467 120.674 120.200 0.013 0.000 2.472 37 E HA 0.283 4.633 4.350 -0.000 0.000 0.196 37 E C -0.181 176.430 176.600 0.018 0.000 1.033 37 E CA 0.684 57.096 56.400 0.019 0.000 0.886 37 E CB 0.047 29.760 29.700 0.021 0.000 0.944 37 E HN 0.697 nan 8.360 nan 0.000 0.492 38 D N -2.217 118.187 120.400 0.007 0.000 2.764 38 D HA 0.145 4.785 4.640 -0.000 0.000 0.293 38 D C 0.776 177.067 176.300 -0.015 0.000 1.287 38 D CA -0.313 53.690 54.000 0.005 0.000 0.768 38 D CB 0.166 40.972 40.800 0.010 0.000 1.288 38 D HN -0.123 nan 8.370 nan 0.000 0.426 39 G N -0.610 108.178 108.800 -0.020 0.000 2.432 39 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.219 39 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.219 39 G C 1.251 176.125 174.900 -0.042 0.000 1.135 39 G CA 1.218 46.293 45.100 -0.041 0.000 0.767 39 G HN 0.305 nan 8.290 nan 0.000 0.550 40 V N 1.041 120.938 119.914 -0.028 0.000 2.270 40 V HA -0.141 3.979 4.120 -0.000 0.000 0.245 40 V C 2.524 178.601 176.094 -0.028 0.000 1.043 40 V CA 2.092 64.376 62.300 -0.026 0.000 1.014 40 V CB -0.457 31.357 31.823 -0.015 0.000 0.645 40 V HN 0.319 nan 8.190 nan 0.000 0.447 41 D N 0.404 120.791 120.400 -0.021 0.000 2.133 41 D HA -0.221 4.419 4.640 -0.000 0.000 0.192 41 D C 2.133 178.407 176.300 -0.044 0.000 1.001 41 D CA 1.941 55.929 54.000 -0.021 0.000 0.844 41 D CB -0.218 40.576 40.800 -0.010 0.000 0.944 41 D HN 0.377 nan 8.370 nan 0.000 0.447 42 A N 0.064 122.848 122.820 -0.060 0.000 1.865 42 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 42 A C 2.572 180.080 177.584 -0.126 0.000 1.191 42 A CA 1.490 53.464 52.037 -0.104 0.000 0.623 42 A CB -0.977 17.965 19.000 -0.097 0.000 0.826 42 A HN 0.368 nan 8.150 nan 0.000 0.444 43 L N -0.416 120.754 121.223 -0.089 0.000 2.131 43 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 43 L C 2.301 179.134 176.870 -0.061 0.000 1.092 43 L CA 1.612 56.405 54.840 -0.079 0.000 0.759 43 L CB -0.672 41.352 42.059 -0.059 0.000 0.903 43 L HN 0.512 nan 8.230 nan 0.000 0.435 44 N N -0.304 118.369 118.700 -0.045 0.000 2.120 44 N HA -0.190 4.550 4.740 -0.000 0.000 0.188 44 N C 1.743 177.245 175.510 -0.013 0.000 1.024 44 N CA 0.995 54.033 53.050 -0.021 0.000 0.852 44 N CB 0.013 38.495 38.487 -0.010 0.000 1.003 44 N HN 0.326 nan 8.380 nan 0.000 0.424 45 K N 0.888 121.260 120.400 -0.046 0.000 2.057 45 K HA -0.037 4.283 4.320 -0.000 0.000 0.206 45 K C 2.046 178.621 176.600 -0.042 0.000 1.050 45 K CA 0.756 57.026 56.287 -0.027 0.000 0.935 45 K CB -0.197 32.239 32.500 -0.107 0.000 0.715 45 K HN 0.187 nan 8.250 nan 0.000 0.439 46 L N 1.546 122.652 121.223 -0.195 0.000 2.042 46 L HA -0.222 4.117 4.340 -0.000 0.000 0.210 46 L C 2.906 179.799 176.870 0.039 0.000 1.076 46 L CA 1.227 55.992 54.840 -0.125 0.000 0.749 46 L CB -0.572 41.393 42.059 -0.157 0.000 0.893 46 L HN 0.332 nan 8.230 nan 0.000 0.432 47 Q N 0.868 120.676 119.800 0.013 0.000 2.226 47 Q HA -0.220 4.120 4.340 -0.000 0.000 0.204 47 Q C 2.081 178.115 176.000 0.058 0.000 0.975 47 Q CA 1.716 57.535 55.803 0.028 0.000 0.866 47 Q CB -0.046 28.697 28.738 0.008 0.000 0.915 47 Q HN 0.503 nan 8.270 nan 0.000 0.440 48 A N 0.574 123.449 122.820 0.092 0.000 2.070 48 A HA 0.199 4.519 4.320 -0.000 0.000 0.220 48 A C 1.162 178.809 177.584 0.105 0.000 1.159 48 A CA 1.428 53.527 52.037 0.103 0.000 0.656 48 A CB -0.875 18.204 19.000 0.133 0.000 0.800 48 A HN 0.728 nan 8.150 nan 0.000 0.453 49 G N -3.710 105.184 108.800 0.156 0.000 2.756 49 G HA2 0.376 4.336 3.960 -0.000 0.000 0.678 49 G HA3 0.376 4.336 3.960 -0.000 0.000 0.678 49 G C 1.031 175.973 174.900 0.070 0.000 1.349 49 G CA 0.388 45.558 45.100 0.116 0.000 0.847 49 G HN 2.101 nan 8.290 nan 0.000 0.548 50 G N -1.848 106.959 108.800 0.012 0.000 2.217 50 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.246 50 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.246 50 G C 0.626 175.436 174.900 -0.150 0.000 0.990 50 G CA 1.050 46.090 45.100 -0.099 0.000 0.627 50 G HN 1.711 nan 8.290 nan 0.000 0.522 51 Y N 0.513 120.802 120.300 -0.018 0.000 2.397 51 Y HA 0.438 4.988 4.550 -0.000 0.000 0.335 51 Y C 1.690 177.553 175.900 -0.063 0.000 1.213 51 Y CA 1.102 59.183 58.100 -0.031 0.000 1.391 51 Y CB 1.544 39.988 38.460 -0.026 0.000 1.293 51 Y HN 0.129 nan 8.280 nan 0.000 0.557 52 G N 1.476 110.307 108.800 0.051 0.000 2.945 52 G HA2 0.152 4.111 3.960 -0.000 0.000 0.225 52 G HA3 0.152 4.111 3.960 -0.000 0.000 0.225 52 G C -0.977 173.877 174.900 -0.077 0.000 1.046 52 G CA 0.187 45.262 45.100 -0.041 0.000 0.842 52 G HN 0.405 nan 8.290 nan 0.000 0.543 53 F N 0.640 120.415 119.950 -0.292 0.000 2.639 53 F HA 0.520 5.047 4.527 0.000 0.000 0.320 53 F C -1.325 174.358 175.800 -0.195 0.000 1.128 53 F CA -1.010 56.766 58.000 -0.374 0.000 1.037 53 F CB 1.941 40.385 39.000 -0.927 0.000 1.288 53 F HN -0.122 nan 8.300 nan 0.000 0.463 54 V N 6.454 126.373 119.914 0.009 0.000 2.459 54 V HA 0.542 4.662 4.120 -0.000 0.000 0.295 54 V C -0.237 175.982 176.094 0.207 0.000 1.029 54 V CA -0.642 61.706 62.300 0.080 0.000 0.874 54 V CB 1.850 33.624 31.823 -0.081 0.000 0.985 54 V HN 0.544 nan 8.190 nan 0.000 0.438 55 I N 3.601 124.305 120.570 0.224 0.000 2.410 55 I HA 0.510 4.680 4.170 -0.000 0.000 0.286 55 I C -0.196 175.954 176.117 0.054 0.000 1.009 55 I CA -0.027 61.370 61.300 0.162 0.000 1.111 55 I CB 1.829 39.937 38.000 0.179 0.000 1.262 55 I HN 0.613 nan 8.210 nan 0.000 0.443 56 S N 4.339 120.036 115.700 -0.005 0.000 2.538 56 S HA 0.310 4.780 4.470 -0.000 0.000 0.288 56 S C -0.789 173.794 174.600 -0.028 0.000 1.108 56 S CA -0.654 57.531 58.200 -0.025 0.000 0.971 56 S CB 1.669 64.832 63.200 -0.062 0.000 1.041 56 S HN 0.653 nan 8.310 nan 0.000 0.483 57 D N 2.338 122.749 120.400 0.018 0.000 2.362 57 D HA 0.097 4.737 4.640 -0.000 0.000 0.238 57 D C 0.554 176.932 176.300 0.130 0.000 1.212 57 D CA -0.094 53.951 54.000 0.075 0.000 0.902 57 D CB 0.369 41.224 40.800 0.092 0.000 1.180 57 D HN 0.584 nan 8.370 nan 0.000 0.445 58 W N 2.557 123.859 121.300 0.003 0.000 2.848 58 W HA 0.152 4.811 4.660 -0.001 0.000 0.288 58 W C 0.377 176.916 176.519 0.033 0.000 1.060 58 W CA 0.113 57.471 57.345 0.022 0.000 1.712 58 W CB -0.612 28.881 29.460 0.054 0.000 1.155 58 W HN 0.362 nan 8.180 nan 0.000 0.540 59 R N 2.228 122.980 120.500 0.420 0.000 2.345 59 R HA 0.240 4.580 4.340 -0.000 0.000 0.331 59 R C -0.903 175.496 176.300 0.165 0.000 1.067 59 R CA 0.607 56.844 56.100 0.229 0.000 0.962 59 R CB -0.334 30.001 30.300 0.059 0.000 0.987 59 R HN 0.029 nan 8.270 nan 0.000 0.451 60 M N 5.867 125.549 119.600 0.136 0.000 2.413 60 M HA 0.396 4.876 4.480 -0.000 0.000 0.287 60 M C -2.355 173.983 176.300 0.063 0.000 1.186 60 M CA -2.127 53.225 55.300 0.086 0.000 0.927 60 M CB 2.742 35.386 32.600 0.072 0.000 1.715 60 M HN 0.490 nan 8.290 nan 0.000 0.478 61 P HA 0.341 nan 4.420 nan 0.000 0.274 61 P C -0.426 176.889 177.300 0.025 0.000 1.256 61 P CA 0.149 63.269 63.100 0.032 0.000 0.795 61 P CB 0.777 32.492 31.700 0.026 0.000 1.038 62 N N -2.023 116.687 118.700 0.018 0.000 1.823 62 N HA -0.206 4.534 4.740 -0.000 0.000 0.214 62 N C 0.213 175.726 175.510 0.005 0.000 0.706 62 N CA 1.864 54.920 53.050 0.010 0.000 4.239 62 N CB -1.163 37.328 38.487 0.007 0.000 0.705 62 N HN 0.622 nan 8.380 nan 0.000 0.239 63 M N 1.871 121.474 119.600 0.004 0.000 2.255 63 M HA 0.198 4.677 4.480 -0.000 0.000 0.275 63 M C -1.581 174.719 176.300 -0.000 0.000 1.050 63 M CA -0.605 54.692 55.300 -0.005 0.000 0.978 63 M CB 1.527 34.113 32.600 -0.023 0.000 1.761 63 M HN 0.230 nan 8.290 nan 0.000 0.479 64 D N 3.113 123.520 120.400 0.012 0.000 2.371 64 D HA 0.302 4.942 4.640 -0.000 0.000 0.242 64 D C 1.104 177.358 176.300 -0.076 0.000 1.218 64 D CA 0.147 54.166 54.000 0.033 0.000 0.945 64 D CB 0.661 41.548 40.800 0.144 0.000 1.137 64 D HN 0.671 nan 8.370 nan 0.000 0.464 65 G N -0.423 108.305 108.800 -0.121 0.000 2.422 65 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.218 65 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.218 65 G C 1.414 176.043 174.900 -0.451 0.000 1.140 65 G CA 0.277 45.231 45.100 -0.244 0.000 0.775 65 G HN 0.473 nan 8.290 nan 0.000 0.545 66 L N 0.130 120.882 121.223 -0.784 0.000 2.017 66 L HA -0.035 4.304 4.340 -0.000 0.000 0.208 66 L C 2.816 179.481 176.870 -0.341 0.000 1.073 66 L CA 1.492 55.897 54.840 -0.724 0.000 0.745 66 L CB -0.280 41.235 42.059 -0.906 0.000 0.894 66 L HN 0.199 nan 8.230 nan 0.000 0.432 67 E N -0.068 119.996 120.200 -0.226 0.000 2.077 67 E HA -0.258 4.091 4.350 -0.000 0.000 0.193 67 E C 2.048 178.571 176.600 -0.129 0.000 0.989 67 E CA 1.120 57.442 56.400 -0.130 0.000 0.800 67 E CB -0.390 29.264 29.700 -0.076 0.000 0.746 67 E HN 0.348 nan 8.360 nan 0.000 0.452 68 L N 1.146 122.283 121.223 -0.143 0.000 1.989 68 L HA -0.183 4.156 4.340 -0.000 0.000 0.211 68 L C 2.386 179.174 176.870 -0.138 0.000 1.071 68 L CA 1.483 56.247 54.840 -0.126 0.000 0.749 68 L CB -0.967 41.018 42.059 -0.122 0.000 0.890 68 L HN 0.149 nan 8.230 nan 0.000 0.431 69 L N -0.048 121.069 121.223 -0.176 0.000 1.990 69 L HA -0.255 4.085 4.340 -0.000 0.000 0.213 69 L C 2.479 179.267 176.870 -0.136 0.000 1.072 69 L CA 2.064 56.803 54.840 -0.168 0.000 0.755 69 L CB -0.883 41.050 42.059 -0.210 0.000 0.889 69 L HN 0.309 nan 8.230 nan 0.000 0.432 70 K N -1.255 119.064 120.400 -0.135 0.000 2.103 70 K HA -0.136 4.184 4.320 -0.000 0.000 0.207 70 K C 1.859 178.410 176.600 -0.081 0.000 1.048 70 K CA 1.882 58.109 56.287 -0.100 0.000 0.930 70 K CB -0.418 32.026 32.500 -0.093 0.000 0.716 70 K HN 0.454 nan 8.250 nan 0.000 0.444 71 T N 1.574 116.077 114.554 -0.083 0.000 2.777 71 T HA -0.079 4.271 4.350 -0.000 0.000 0.266 71 T C 1.921 176.580 174.700 -0.069 0.000 1.040 71 T CA 1.047 63.106 62.100 -0.068 0.000 1.141 71 T CB -0.176 68.652 68.868 -0.066 0.000 0.868 71 T HN 0.117 nan 8.240 nan 0.000 0.444 72 I N 0.645 121.165 120.570 -0.083 0.000 2.163 72 I HA -0.185 3.985 4.170 -0.000 0.000 0.243 72 I C 2.830 178.902 176.117 -0.075 0.000 1.085 72 I CA 1.165 62.416 61.300 -0.083 0.000 1.347 72 I CB -0.237 37.701 38.000 -0.103 0.000 1.044 72 I HN 0.042 nan 8.210 nan 0.000 0.408 73 R N 0.656 121.109 120.500 -0.078 0.000 2.120 73 R HA -0.063 4.277 4.340 -0.000 0.000 0.234 73 R C 2.070 178.338 176.300 -0.054 0.000 1.123 73 R CA 1.444 57.503 56.100 -0.069 0.000 0.975 73 R CB -0.612 29.646 30.300 -0.071 0.000 0.866 73 R HN 0.387 nan 8.270 nan 0.000 0.446 74 A N 0.480 123.270 122.820 -0.051 0.000 2.178 74 A HA -0.022 4.298 4.320 -0.000 0.000 0.211 74 A C 0.536 178.098 177.584 -0.037 0.000 1.157 74 A CA -0.067 51.946 52.037 -0.041 0.000 0.780 74 A CB 0.102 19.079 19.000 -0.039 0.000 0.828 74 A HN 0.053 nan 8.150 nan 0.000 0.476 75 D N -0.184 120.191 120.400 -0.041 0.000 2.280 75 D HA 0.350 4.990 4.640 -0.000 0.000 0.243 75 D C 1.252 177.533 176.300 -0.032 0.000 1.129 75 D CA 0.383 54.362 54.000 -0.035 0.000 0.848 75 D CB 1.533 42.310 40.800 -0.038 0.000 1.107 75 D HN 0.061 nan 8.370 nan 0.000 0.471 76 G N 2.898 111.682 108.800 -0.026 0.000 2.470 76 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.220 76 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.220 76 G C 1.290 176.178 174.900 -0.022 0.000 1.121 76 G CA 0.860 45.946 45.100 -0.023 0.000 0.766 76 G HN 0.576 nan 8.290 nan 0.000 0.553 77 A N 0.009 122.817 122.820 -0.020 0.000 2.016 77 A HA 0.327 4.646 4.320 -0.000 0.000 0.217 77 A C 2.190 179.762 177.584 -0.021 0.000 1.162 77 A CA 1.166 53.193 52.037 -0.017 0.000 0.662 77 A CB -0.086 18.907 19.000 -0.012 0.000 0.812 77 A HN 0.395 nan 8.150 nan 0.000 0.450 78 M N -0.761 118.820 119.600 -0.032 0.000 2.292 78 M HA 0.024 4.503 4.480 -0.000 0.000 0.286 78 M C 1.812 178.079 176.300 -0.056 0.000 1.002 78 M CA 0.688 55.962 55.300 -0.043 0.000 1.029 78 M CB 0.487 33.056 32.600 -0.051 0.000 1.537 78 M HN 0.462 nan 8.290 nan 0.000 0.543 79 S N 0.915 116.586 115.700 -0.049 0.000 2.442 79 S HA -0.063 4.407 4.470 -0.000 0.000 0.236 79 S C 1.707 176.268 174.600 -0.064 0.000 1.007 79 S CA 1.167 59.334 58.200 -0.055 0.000 0.965 79 S CB -0.321 62.852 63.200 -0.043 0.000 0.773 79 S HN 0.457 nan 8.310 nan 0.000 0.504 80 A N 0.259 123.041 122.820 -0.063 0.000 2.308 80 A HA 0.510 4.830 4.320 -0.000 0.000 0.217 80 A C 0.578 178.101 177.584 -0.102 0.000 1.216 80 A CA -0.450 51.544 52.037 -0.071 0.000 0.864 80 A CB -0.265 18.704 19.000 -0.052 0.000 0.902 80 A HN 0.441 nan 8.150 nan 0.000 0.499 81 L N 1.798 122.952 121.223 -0.114 0.000 2.559 81 L HA 0.214 4.554 4.340 -0.000 0.000 0.274 81 L C -2.378 174.339 176.870 -0.255 0.000 1.205 81 L CA -1.729 53.014 54.840 -0.161 0.000 0.907 81 L CB 0.086 42.065 42.059 -0.133 0.000 1.153 81 L HN 0.021 nan 8.230 nan 0.000 0.490 82 P HA 0.104 nan 4.420 nan 0.000 0.268 82 P C -1.209 175.700 177.300 -0.651 0.000 1.204 82 P CA 0.004 62.729 63.100 -0.625 0.000 0.768 82 P CB 0.636 31.648 31.700 -1.146 0.000 0.842 83 V N 4.805 124.457 119.914 -0.436 0.000 2.447 83 V HA 0.238 4.358 4.120 -0.000 0.000 0.292 83 V C -0.329 175.659 176.094 -0.176 0.000 1.021 83 V CA -0.636 61.498 62.300 -0.277 0.000 0.850 83 V CB 1.563 33.271 31.823 -0.191 0.000 1.005 83 V HN 0.347 nan 8.190 nan 0.000 0.426 84 L N 6.556 127.744 121.223 -0.059 0.000 2.264 84 L HA 0.618 4.958 4.340 -0.000 0.000 0.289 84 L C -0.075 176.754 176.870 -0.068 0.000 1.044 84 L CA 0.008 54.852 54.840 0.008 0.000 0.807 84 L CB 1.233 43.392 42.059 0.167 0.000 1.192 84 L HN 0.493 nan 8.230 nan 0.000 0.425 85 M N 5.818 125.327 119.600 -0.151 0.000 2.185 85 M HA 0.350 4.830 4.480 -0.000 0.000 0.357 85 M C -0.746 175.345 176.300 -0.349 0.000 1.260 85 M CA -0.232 54.904 55.300 -0.274 0.000 1.124 85 M CB 1.108 33.444 32.600 -0.440 0.000 1.600 85 M HN 0.307 nan 8.290 nan 0.000 0.467 86 V N 2.721 122.486 119.914 -0.250 0.000 2.419 86 V HA 0.568 4.688 4.120 -0.000 0.000 0.287 86 V C -0.127 175.908 176.094 -0.097 0.000 1.017 86 V CA -0.455 61.706 62.300 -0.231 0.000 0.844 86 V CB 1.647 33.316 31.823 -0.256 0.000 1.011 86 V HN 0.977 nan 8.190 nan 0.000 0.429 87 T N 2.740 117.240 114.554 -0.090 0.000 2.932 87 T HA 0.626 4.976 4.350 -0.000 0.000 0.318 87 T C 0.785 175.480 174.700 -0.009 0.000 1.265 87 T CA 0.463 62.570 62.100 0.012 0.000 1.036 87 T CB 2.096 71.030 68.868 0.110 0.000 1.209 87 T HN 0.672 nan 8.240 nan 0.000 0.484 88 A N 2.283 125.021 122.820 -0.136 0.000 2.167 88 A HA 0.168 4.488 4.320 -0.000 0.000 0.214 88 A C 0.681 177.991 177.584 -0.456 0.000 1.151 88 A CA 0.624 52.469 52.037 -0.320 0.000 0.735 88 A CB -0.408 18.306 19.000 -0.477 0.000 0.802 88 A HN 0.820 nan 8.150 nan 0.000 0.467 89 H N -0.324 118.750 119.070 0.007 0.000 2.640 89 H HA 0.547 5.102 4.556 -0.001 0.000 0.297 89 H C -0.018 175.335 175.328 0.041 0.000 1.073 89 H CA 0.312 56.316 56.048 -0.074 0.000 1.305 89 H CB 1.058 30.655 29.762 -0.275 0.000 1.404 89 H HN 0.214 nan 8.280 nan 0.000 0.459 90 A N 4.133 127.006 122.820 0.090 0.000 2.663 90 A HA 0.113 4.433 4.320 -0.000 0.000 0.273 90 A C 0.601 178.186 177.584 0.000 0.000 0.932 90 A CA -0.570 51.522 52.037 0.092 0.000 1.055 90 A CB 0.148 19.221 19.000 0.122 0.000 1.206 90 A HN 0.524 nan 8.150 nan 0.000 0.485 91 K N 0.851 121.241 120.400 -0.017 0.000 2.436 91 K HA 0.050 4.370 4.320 -0.000 0.000 0.275 91 K C 1.273 177.841 176.600 -0.053 0.000 0.999 91 K CA 0.133 56.398 56.287 -0.037 0.000 0.980 91 K CB 0.649 33.119 32.500 -0.050 0.000 0.919 91 K HN 0.410 nan 8.250 nan 0.000 0.484 92 K N 3.125 123.496 120.400 -0.048 0.000 2.074 92 K HA -0.256 4.064 4.320 -0.000 0.000 0.209 92 K C 1.516 178.091 176.600 -0.041 0.000 1.048 92 K CA 2.348 58.602 56.287 -0.055 0.000 0.926 92 K CB 0.027 32.505 32.500 -0.037 0.000 0.713 92 K HN 0.755 nan 8.250 nan 0.000 0.444 93 E N -0.249 119.940 120.200 -0.020 0.000 2.150 93 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 93 E C 1.488 178.122 176.600 0.056 0.000 0.985 93 E CA 1.113 57.520 56.400 0.010 0.000 0.814 93 E CB -0.222 29.484 29.700 0.010 0.000 0.752 93 E HN 0.304 nan 8.360 nan 0.000 0.466 94 N N 1.338 120.059 118.700 0.035 0.000 2.084 94 N HA -0.102 4.638 4.740 -0.000 0.000 0.190 94 N C 2.048 177.704 175.510 0.243 0.000 1.030 94 N CA 1.288 54.423 53.050 0.142 0.000 0.849 94 N CB -0.279 38.146 38.487 -0.104 0.000 1.012 94 N HN 0.276 nan 8.380 nan 0.000 0.423 95 I N 1.136 121.666 120.570 -0.065 0.000 2.226 95 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 95 I C 2.066 178.113 176.117 -0.118 0.000 1.100 95 I CA 0.903 61.975 61.300 -0.380 0.000 1.374 95 I CB -0.182 37.526 38.000 -0.485 0.000 1.057 95 I HN 0.037 nan 8.210 nan 0.000 0.413 96 I N 0.594 121.142 120.570 -0.037 0.000 2.179 96 I HA -0.282 3.888 4.170 -0.000 0.000 0.242 96 I C 2.815 178.964 176.117 0.052 0.000 1.088 96 I CA 1.297 62.599 61.300 0.002 0.000 1.357 96 I CB -0.543 37.458 38.000 0.001 0.000 1.051 96 I HN 0.179 nan 8.210 nan 0.000 0.409 97 A N 0.896 123.783 122.820 0.112 0.000 1.917 97 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 97 A C 2.542 180.179 177.584 0.088 0.000 1.182 97 A CA 2.189 54.303 52.037 0.129 0.000 0.633 97 A CB -0.916 18.224 19.000 0.233 0.000 0.819 97 A HN 0.455 nan 8.150 nan 0.000 0.448 98 A N -0.279 122.631 122.820 0.151 0.000 1.877 98 A HA 0.173 4.493 4.320 -0.000 0.000 0.216 98 A C 2.551 180.172 177.584 0.061 0.000 1.186 98 A CA 2.193 54.285 52.037 0.091 0.000 0.620 98 A CB -1.142 18.077 19.000 0.365 0.000 0.822 98 A HN 1.126 nan 8.150 nan 0.000 0.443 99 A N -0.654 122.211 122.820 0.075 0.000 1.883 99 A HA -0.259 4.060 4.320 -0.000 0.000 0.217 99 A C 2.126 179.716 177.584 0.009 0.000 1.186 99 A CA 1.809 53.867 52.037 0.035 0.000 0.624 99 A CB -0.670 18.340 19.000 0.017 0.000 0.822 99 A HN 0.657 nan 8.150 nan 0.000 0.444 100 Q N -1.029 118.777 119.800 0.010 0.000 2.224 100 Q HA 0.011 4.351 4.340 -0.000 0.000 0.203 100 Q C 2.099 178.090 176.000 -0.014 0.000 0.970 100 Q CA 0.971 56.774 55.803 -0.001 0.000 0.865 100 Q CB -0.281 28.460 28.738 0.006 0.000 0.922 100 Q HN 0.685 nan 8.270 nan 0.000 0.445 101 A N -0.073 122.732 122.820 -0.025 0.000 2.235 101 A HA 0.237 4.557 4.320 -0.000 0.000 0.208 101 A C 1.419 178.967 177.584 -0.060 0.000 1.172 101 A CA 0.927 52.932 52.037 -0.052 0.000 0.786 101 A CB -0.141 18.804 19.000 -0.091 0.000 0.804 101 A HN 0.453 nan 8.150 nan 0.000 0.479 102 G N -2.266 106.506 108.800 -0.046 0.000 2.154 102 G HA2 0.181 4.141 3.960 -0.000 0.000 0.186 102 G HA3 0.181 4.141 3.960 -0.000 0.000 0.186 102 G C 0.392 175.257 174.900 -0.059 0.000 1.000 102 G CA 0.060 45.129 45.100 -0.052 0.000 0.664 102 G HN 1.527 nan 8.290 nan 0.000 0.513 103 A N 0.327 123.121 122.820 -0.045 0.000 2.561 103 A HA 0.596 4.916 4.320 -0.000 0.000 0.234 103 A C 1.589 179.153 177.584 -0.034 0.000 1.055 103 A CA 1.397 53.411 52.037 -0.038 0.000 0.756 103 A CB 0.328 19.346 19.000 0.031 0.000 0.986 103 A HN 1.020 nan 8.150 nan 0.000 0.505 104 S N 0.653 116.314 115.700 -0.065 0.000 2.446 104 S HA 0.368 4.838 4.470 -0.000 0.000 0.225 104 S C 0.920 175.515 174.600 -0.009 0.000 1.016 104 S CA 0.771 58.933 58.200 -0.063 0.000 0.943 104 S CB 0.007 63.118 63.200 -0.147 0.000 0.786 104 S HN 1.521 nan 8.310 nan 0.000 0.508 105 G N -0.643 108.169 108.800 0.021 0.000 2.451 105 G HA2 0.528 4.488 3.960 -0.000 0.000 0.292 105 G HA3 0.528 4.488 3.960 -0.000 0.000 0.292 105 G C -2.339 172.632 174.900 0.119 0.000 1.427 105 G CA -0.700 44.439 45.100 0.066 0.000 0.792 105 G HN 0.105 nan 8.290 nan 0.000 0.498 106 Y N -0.110 120.184 120.300 -0.010 0.000 2.396 106 Y HA 0.581 5.131 4.550 0.001 0.000 0.332 106 Y C -0.851 175.037 175.900 -0.020 0.000 1.034 106 Y CA -0.741 57.361 58.100 0.004 0.000 1.057 106 Y CB 2.341 40.822 38.460 0.035 0.000 1.220 106 Y HN 0.471 nan 8.280 nan 0.000 0.440 107 V N 6.403 126.294 119.914 -0.037 0.000 2.487 107 V HA 0.416 4.536 4.120 -0.000 0.000 0.298 107 V C -0.750 175.351 176.094 0.011 0.000 1.028 107 V CA -0.975 61.295 62.300 -0.050 0.000 0.860 107 V CB 1.618 33.251 31.823 -0.317 0.000 0.991 107 V HN 0.550 nan 8.190 nan 0.000 0.427 108 V N 5.002 125.002 119.914 0.143 0.000 2.461 108 V HA 0.306 4.426 4.120 -0.000 0.000 0.275 108 V C 0.421 176.629 176.094 0.191 0.000 1.047 108 V CA -0.794 61.604 62.300 0.163 0.000 0.955 108 V CB 0.980 32.901 31.823 0.163 0.000 0.988 108 V HN 0.802 nan 8.190 nan 0.000 0.471 109 K N 5.970 126.476 120.400 0.177 0.000 2.270 109 K HA 0.350 4.669 4.320 -0.000 0.000 0.276 109 K C -2.223 174.428 176.600 0.085 0.000 1.023 109 K CA -1.241 55.174 56.287 0.213 0.000 0.955 109 K CB 0.478 33.057 32.500 0.132 0.000 0.975 109 K HN 0.506 nan 8.250 nan 0.000 0.471 110 P HA 0.094 nan 4.420 nan 0.000 0.275 110 P C -1.065 176.277 177.300 0.069 0.000 1.227 110 P CA -0.197 62.901 63.100 -0.002 0.000 0.781 110 P CB 0.307 31.966 31.700 -0.068 0.000 0.906 111 F N -1.174 118.774 119.950 -0.005 0.000 2.577 111 F HA 0.684 5.211 4.527 0.001 0.000 0.318 111 F C 0.171 175.969 175.800 -0.003 0.000 1.065 111 F CA -1.082 56.918 58.000 0.000 0.000 0.929 111 F CB 0.915 39.917 39.000 0.003 0.000 1.237 111 F HN 0.315 nan 8.300 nan 0.000 0.468 112 T N -0.785 113.847 114.554 0.128 0.000 2.874 112 T HA 0.562 4.912 4.350 -0.000 0.000 0.281 112 T C 1.104 175.902 174.700 0.163 0.000 0.994 112 T CA -0.216 61.913 62.100 0.049 0.000 1.015 112 T CB 1.463 70.362 68.868 0.050 0.000 1.028 112 T HN 1.062 nan 8.240 nan 0.000 0.523 113 A N 1.484 124.348 122.820 0.074 0.000 1.892 113 A HA 0.062 4.381 4.320 -0.000 0.000 0.218 113 A C 2.660 180.301 177.584 0.095 0.000 1.188 113 A CA 2.214 54.308 52.037 0.094 0.000 0.631 113 A CB -1.633 17.390 19.000 0.039 0.000 0.822 113 A HN 1.301 nan 8.150 nan 0.000 0.447 114 A N -1.194 121.668 122.820 0.070 0.000 1.883 114 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 114 A C 2.334 179.958 177.584 0.067 0.000 1.186 114 A CA 2.485 54.557 52.037 0.058 0.000 0.624 114 A CB -1.423 17.603 19.000 0.044 0.000 0.822 114 A HN 0.452 nan 8.150 nan 0.000 0.444 115 T N -0.030 114.581 114.554 0.095 0.000 2.684 115 T HA -0.156 4.193 4.350 -0.000 0.000 0.267 115 T C 1.845 176.574 174.700 0.048 0.000 1.036 115 T CA 1.597 63.749 62.100 0.086 0.000 1.148 115 T CB -0.406 68.542 68.868 0.133 0.000 0.863 115 T HN 0.314 nan 8.240 nan 0.000 0.436 116 L N 1.286 122.561 121.223 0.087 0.000 2.046 116 L HA -0.040 4.300 4.340 -0.000 0.000 0.208 116 L C 2.438 179.286 176.870 -0.037 0.000 1.077 116 L CA 1.914 56.741 54.840 -0.021 0.000 0.747 116 L CB -0.631 41.463 42.059 0.059 0.000 0.896 116 L HN 0.292 nan 8.230 nan 0.000 0.432 117 E N -0.648 119.560 120.200 0.014 0.000 2.077 117 E HA -0.263 4.086 4.350 -0.000 0.000 0.193 117 E C 1.991 178.584 176.600 -0.011 0.000 0.989 117 E CA 1.519 57.927 56.400 0.013 0.000 0.800 117 E CB -0.057 29.670 29.700 0.045 0.000 0.746 117 E HN 0.653 nan 8.360 nan 0.000 0.452 118 E N 0.167 120.366 120.200 -0.002 0.000 2.077 118 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 118 E C 2.179 178.754 176.600 -0.041 0.000 0.989 118 E CA 0.941 57.337 56.400 -0.006 0.000 0.800 118 E CB 0.113 29.819 29.700 0.011 0.000 0.746 118 E HN 0.082 nan 8.360 nan 0.000 0.452 119 K N 0.606 120.972 120.400 -0.057 0.000 2.026 119 K HA -0.128 4.192 4.320 -0.000 0.000 0.208 119 K C 2.277 178.791 176.600 -0.143 0.000 1.048 119 K CA 0.893 57.136 56.287 -0.074 0.000 0.929 119 K CB -0.404 32.051 32.500 -0.076 0.000 0.713 119 K HN 0.203 nan 8.250 nan 0.000 0.439 120 L N 1.387 122.464 121.223 -0.245 0.000 2.017 120 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 120 L C 2.137 178.516 176.870 -0.818 0.000 1.073 120 L CA 1.086 55.589 54.840 -0.561 0.000 0.745 120 L CB -0.523 41.190 42.059 -0.577 0.000 0.894 120 L HN 0.204 nan 8.230 nan 0.000 0.432 121 N N 0.199 118.668 118.700 -0.385 0.000 2.166 121 N HA -0.216 4.524 4.740 -0.000 0.000 0.186 121 N C 1.766 177.245 175.510 -0.052 0.000 1.019 121 N CA 1.166 54.142 53.050 -0.123 0.000 0.856 121 N CB -0.170 38.342 38.487 0.041 0.000 0.993 121 N HN 0.301 nan 8.380 nan 0.000 0.426 122 K N 0.858 121.220 120.400 -0.063 0.000 2.063 122 K HA -0.056 4.263 4.320 -0.000 0.000 0.208 122 K C 2.009 178.610 176.600 0.002 0.000 1.048 122 K CA 0.958 57.238 56.287 -0.012 0.000 0.928 122 K CB -0.047 32.447 32.500 -0.010 0.000 0.713 122 K HN 0.103 nan 8.250 nan 0.000 0.442 123 I N 0.154 120.695 120.570 -0.049 0.000 2.233 123 I HA -0.232 3.937 4.170 -0.000 0.000 0.243 123 I C 1.847 178.059 176.117 0.158 0.000 1.093 123 I CA 0.771 62.086 61.300 0.025 0.000 1.380 123 I CB -0.303 37.733 38.000 0.059 0.000 1.067 123 I HN 0.053 nan 8.210 nan 0.000 0.413 124 F N 1.314 121.357 119.950 0.154 0.000 2.091 124 F HA -0.252 4.275 4.527 -0.001 0.000 0.299 124 F C 2.606 178.458 175.800 0.087 0.000 1.103 124 F CA 1.524 59.602 58.000 0.129 0.000 1.228 124 F CB -1.244 37.836 39.000 0.134 0.000 0.984 124 F HN 0.076 nan 8.300 nan 0.000 0.477 125 E N 0.547 120.903 120.200 0.259 0.000 2.051 125 E HA -0.203 4.147 4.350 -0.000 0.000 0.192 125 E C 2.160 178.827 176.600 0.113 0.000 0.991 125 E CA 1.315 57.810 56.400 0.157 0.000 0.799 125 E CB -0.177 29.592 29.700 0.115 0.000 0.748 125 E HN 0.063 nan 8.360 nan 0.000 0.449 126 K N 0.265 120.723 120.400 0.095 0.000 2.063 126 K HA -0.063 4.257 4.320 -0.000 0.000 0.208 126 K C 1.609 178.250 176.600 0.067 0.000 1.048 126 K CA 1.410 57.737 56.287 0.065 0.000 0.928 126 K CB -0.330 32.198 32.500 0.047 0.000 0.713 126 K HN 0.243 nan 8.250 nan 0.000 0.442 127 L N -0.709 120.572 121.223 0.096 0.000 2.592 127 L HA 0.238 4.578 4.340 -0.000 0.000 0.227 127 L C 0.847 177.765 176.870 0.081 0.000 1.127 127 L CA 0.246 55.134 54.840 0.080 0.000 0.884 127 L CB -0.163 41.950 42.059 0.089 0.000 1.065 127 L HN 0.530 nan 8.230 nan 0.000 0.457 128 G N 0.694 109.550 108.800 0.094 0.000 2.221 128 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.265 128 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.265 128 G C 0.174 175.115 174.900 0.068 0.000 1.041 128 G CA 0.308 45.452 45.100 0.073 0.000 0.807 128 G HN 0.267 nan 8.290 nan 0.000 0.502 129 M N 0.000 119.661 119.600 0.102 0.000 2.572 129 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 129 M CA 0.000 55.320 55.300 0.033 0.000 0.988 129 M CB 0.000 32.625 32.600 0.042 0.000 1.302 129 M HN 0.000 nan 8.290 nan 0.000 0.411