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 1fqw_1_B DATA FIRST_RESID 2 DATA SEQUENCE ADKELKFLVV DDFSTMRRIV RNLLKELGFN NVEEAEDGVD ALNKLQAGGY DATA SEQUENCE GFVISDWNMP NMDGLELLKT IRADGAMSAL PVLMVTAEAK 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 0.000 177.562 177.584 -0.037 0.000 1.274 2 A CA 0.000 51.856 52.037 -0.301 0.000 0.836 2 A CB 0.000 18.418 19.000 -0.970 0.000 0.831 3 D N 1.009 121.408 120.400 -0.002 0.000 2.451 3 D HA 0.202 4.842 4.640 -0.001 0.000 0.254 3 D C 1.586 178.022 176.300 0.227 0.000 1.204 3 D CA 0.762 54.803 54.000 0.068 0.000 0.896 3 D CB 0.731 41.556 40.800 0.040 0.000 1.136 3 D HN 0.542 nan 8.370 nan 0.000 0.499 4 K N 2.709 123.198 120.400 0.149 0.000 2.360 4 K HA -0.162 4.158 4.320 -0.001 0.000 0.201 4 K C 0.626 177.399 176.600 0.288 0.000 1.046 4 K CA 1.033 57.413 56.287 0.155 0.000 0.940 4 K CB 0.182 32.649 32.500 -0.054 0.000 0.748 4 K HN 0.357 nan 8.250 nan 0.000 0.465 5 E N 0.963 121.280 120.200 0.195 0.000 2.479 5 E HA 0.047 4.397 4.350 -0.001 0.000 0.193 5 E C 0.153 176.845 176.600 0.154 0.000 1.049 5 E CA -0.264 56.227 56.400 0.153 0.000 0.870 5 E CB -0.024 29.720 29.700 0.072 0.000 0.944 5 E HN 0.238 nan 8.360 nan 0.000 0.492 6 L N 2.089 123.423 121.223 0.184 0.000 2.593 6 L HA -0.084 4.256 4.340 -0.001 0.000 0.287 6 L C 0.331 177.246 176.870 0.075 0.000 1.243 6 L CA 0.843 55.715 54.840 0.053 0.000 0.890 6 L CB 0.327 42.357 42.059 -0.047 0.000 1.134 6 L HN -0.217 nan 8.230 nan 0.000 0.502 7 K N 4.803 125.181 120.400 -0.037 0.000 2.253 7 K HA 0.313 4.633 4.320 -0.001 0.000 0.277 7 K C -1.201 175.430 176.600 0.052 0.000 1.053 7 K CA -0.503 55.796 56.287 0.021 0.000 0.892 7 K CB 0.368 32.771 32.500 -0.162 0.000 1.102 7 K HN 0.428 nan 8.250 nan 0.000 0.469 8 F N 3.680 123.736 119.950 0.177 0.000 2.397 8 F HA 0.379 4.906 4.527 -0.000 0.000 0.331 8 F C -0.068 175.920 175.800 0.314 0.000 1.090 8 F CA -0.946 57.189 58.000 0.225 0.000 1.065 8 F CB 1.058 40.100 39.000 0.070 0.000 1.184 8 F HN 0.304 nan 8.300 nan 0.000 0.499 9 L N 3.450 124.872 121.223 0.332 0.000 2.349 9 L HA 0.660 5.000 4.340 -0.001 0.000 0.278 9 L C -1.283 175.654 176.870 0.111 0.000 0.996 9 L CA -0.604 54.285 54.840 0.081 0.000 0.825 9 L CB 1.541 43.390 42.059 -0.349 0.000 1.243 9 L HN 0.328 nan 8.230 nan 0.000 0.412 10 V N 6.015 125.990 119.914 0.102 0.000 2.347 10 V HA 0.508 4.628 4.120 -0.001 0.000 0.280 10 V C -0.398 175.719 176.094 0.038 0.000 1.021 10 V CA -0.634 61.720 62.300 0.090 0.000 0.847 10 V CB 1.591 33.477 31.823 0.105 0.000 0.990 10 V HN 0.502 nan 8.190 nan 0.000 0.444 11 V N 4.404 124.330 119.914 0.020 0.000 2.384 11 V HA 0.666 4.785 4.120 -0.001 0.000 0.287 11 V C -0.443 175.660 176.094 0.016 0.000 1.020 11 V CA -0.299 61.998 62.300 -0.004 0.000 0.850 11 V CB 1.541 33.340 31.823 -0.039 0.000 0.987 11 V HN 0.947 nan 8.190 nan 0.000 0.436 12 D N 2.739 123.151 120.400 0.021 0.000 2.706 12 D HA 0.111 4.751 4.640 -0.001 0.000 0.227 12 D C -0.593 175.708 176.300 0.002 0.000 1.233 12 D CA -0.280 53.748 54.000 0.046 0.000 0.768 12 D CB 2.736 43.596 40.800 0.100 0.000 1.490 12 D HN 0.637 nan 8.370 nan 0.000 0.458 13 D N 1.069 121.443 120.400 -0.043 0.000 2.328 13 D HA 0.043 4.683 4.640 -0.001 0.000 0.226 13 D C 0.009 176.021 176.300 -0.481 0.000 1.066 13 D CA 0.116 53.967 54.000 -0.248 0.000 0.861 13 D CB -0.098 40.507 40.800 -0.326 0.000 0.912 13 D HN 0.062 nan 8.370 nan 0.000 0.521 14 F N 1.202 121.172 119.950 0.033 0.000 2.507 14 F HA 0.182 4.708 4.527 -0.000 0.000 0.328 14 F C 1.706 177.526 175.800 0.033 0.000 1.136 14 F CA -1.044 56.975 58.000 0.031 0.000 0.930 14 F CB 2.044 41.064 39.000 0.032 0.000 1.166 14 F HN -0.210 nan 8.300 nan 0.000 0.436 15 S N 0.406 116.222 115.700 0.193 0.000 2.372 15 S HA -0.247 4.223 4.470 -0.001 0.000 0.227 15 S C 1.879 176.552 174.600 0.122 0.000 1.044 15 S CA 2.198 60.472 58.200 0.124 0.000 1.050 15 S CB -0.822 62.437 63.200 0.098 0.000 0.901 15 S HN 0.686 nan 8.310 nan 0.000 0.447 16 T N 1.908 116.545 114.554 0.139 0.000 2.665 16 T HA -0.128 4.222 4.350 -0.001 0.000 0.268 16 T C 1.746 176.500 174.700 0.090 0.000 1.035 16 T CA 1.990 64.142 62.100 0.087 0.000 1.151 16 T CB -0.478 68.423 68.868 0.055 0.000 0.862 16 T HN 0.428 nan 8.240 nan 0.000 0.438 17 M N 0.882 120.563 119.600 0.134 0.000 2.200 17 M HA 0.096 4.576 4.480 -0.001 0.000 0.265 17 M C 2.059 178.444 176.300 0.142 0.000 1.066 17 M CA 1.320 56.708 55.300 0.147 0.000 1.127 17 M CB -0.334 32.377 32.600 0.185 0.000 1.379 17 M HN 0.022 nan 8.290 nan 0.000 0.420 18 R N -0.973 119.600 120.500 0.123 0.000 2.075 18 R HA -0.109 4.231 4.340 -0.001 0.000 0.232 18 R C 2.418 178.771 176.300 0.088 0.000 1.126 18 R CA 1.575 57.735 56.100 0.100 0.000 0.963 18 R CB -0.476 29.872 30.300 0.080 0.000 0.858 18 R HN 0.373 nan 8.270 nan 0.000 0.435 19 R N 0.998 121.544 120.500 0.077 0.000 2.091 19 R HA -0.100 4.240 4.340 -0.001 0.000 0.238 19 R C 2.234 178.564 176.300 0.050 0.000 1.136 19 R CA 1.382 57.516 56.100 0.057 0.000 0.959 19 R CB -0.253 30.075 30.300 0.047 0.000 0.856 19 R HN 0.168 nan 8.270 nan 0.000 0.437 20 I N -0.174 120.429 120.570 0.055 0.000 2.208 20 I HA -0.291 3.878 4.170 -0.001 0.000 0.245 20 I C 2.037 178.203 176.117 0.081 0.000 1.097 20 I CA 1.189 62.511 61.300 0.036 0.000 1.363 20 I CB -0.105 37.896 38.000 0.003 0.000 1.051 20 I HN 0.076 nan 8.210 nan 0.000 0.413 21 V N 0.601 120.597 119.914 0.136 0.000 2.379 21 V HA -0.242 3.878 4.120 -0.001 0.000 0.245 21 V C 2.567 178.697 176.094 0.060 0.000 1.044 21 V CA 1.748 64.131 62.300 0.138 0.000 1.036 21 V CB -0.799 31.108 31.823 0.138 0.000 0.664 21 V HN 0.415 nan 8.190 nan 0.000 0.453 22 R N 0.712 121.244 120.500 0.053 0.000 2.082 22 R HA -0.226 4.113 4.340 -0.001 0.000 0.234 22 R C 2.170 178.480 176.300 0.018 0.000 1.136 22 R CA 2.539 58.658 56.100 0.032 0.000 0.935 22 R CB -0.441 29.886 30.300 0.046 0.000 0.842 22 R HN 0.596 nan 8.270 nan 0.000 0.430 23 N N 0.219 118.933 118.700 0.022 0.000 2.069 23 N HA -0.175 4.564 4.740 -0.001 0.000 0.191 23 N C 1.886 177.400 175.510 0.006 0.000 1.031 23 N CA 1.720 54.776 53.050 0.011 0.000 0.852 23 N CB -0.156 38.335 38.487 0.006 0.000 1.018 23 N HN 0.173 nan 8.380 nan 0.000 0.423 24 L N 0.487 121.721 121.223 0.018 0.000 2.012 24 L HA -0.205 4.134 4.340 -0.001 0.000 0.210 24 L C 2.112 178.987 176.870 0.009 0.000 1.073 24 L CA 1.038 55.892 54.840 0.024 0.000 0.748 24 L CB -0.526 41.575 42.059 0.070 0.000 0.891 24 L HN 0.255 nan 8.230 nan 0.000 0.431 25 L N -0.135 121.077 121.223 -0.019 0.000 2.079 25 L HA -0.272 4.068 4.340 -0.001 0.000 0.210 25 L C 2.708 179.579 176.870 0.002 0.000 1.081 25 L CA 1.499 56.309 54.840 -0.050 0.000 0.752 25 L CB -0.448 41.476 42.059 -0.225 0.000 0.896 25 L HN 0.274 nan 8.230 nan 0.000 0.433 26 K N -0.234 120.159 120.400 -0.011 0.000 2.097 26 K HA -0.201 4.118 4.320 -0.001 0.000 0.205 26 K C 2.093 178.664 176.600 -0.048 0.000 1.050 26 K CA 1.088 57.363 56.287 -0.020 0.000 0.938 26 K CB 0.058 32.553 32.500 -0.008 0.000 0.718 26 K HN 0.105 nan 8.250 nan 0.000 0.442 27 E N 1.007 121.186 120.200 -0.035 0.000 2.070 27 E HA -0.194 4.156 4.350 -0.001 0.000 0.197 27 E C 1.866 178.420 176.600 -0.077 0.000 1.004 27 E CA 1.255 57.630 56.400 -0.042 0.000 0.805 27 E CB -0.177 29.511 29.700 -0.021 0.000 0.744 27 E HN 0.411 nan 8.360 nan 0.000 0.451 28 L N -0.756 120.418 121.223 -0.083 0.000 2.551 28 L HA -0.011 4.329 4.340 -0.001 0.000 0.228 28 L C 1.403 178.016 176.870 -0.427 0.000 1.153 28 L CA 0.667 55.410 54.840 -0.162 0.000 0.851 28 L CB -0.284 41.766 42.059 -0.015 0.000 0.959 28 L HN 0.290 nan 8.230 nan 0.000 0.451 29 G N -0.605 107.985 108.800 -0.349 0.000 2.134 29 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.209 29 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.209 29 G C -0.140 174.485 174.900 -0.457 0.000 0.993 29 G CA -0.630 44.226 45.100 -0.406 0.000 0.669 29 G HN 0.151 nan 8.290 nan 0.000 0.519 30 F N 1.487 121.390 119.950 -0.077 0.000 2.332 30 F HA 0.498 5.025 4.527 -0.001 0.000 0.368 30 F C 0.958 176.725 175.800 -0.055 0.000 1.110 30 F CA -1.437 56.521 58.000 -0.069 0.000 1.087 30 F CB 1.245 40.107 39.000 -0.230 0.000 1.235 30 F HN -0.049 nan 8.300 nan 0.000 0.470 31 N N 1.185 119.974 118.700 0.149 0.000 2.250 31 N HA -0.040 4.699 4.740 -0.001 0.000 0.190 31 N C 0.188 175.770 175.510 0.120 0.000 1.116 31 N CA 0.113 53.220 53.050 0.095 0.000 0.881 31 N CB 0.129 38.648 38.487 0.052 0.000 1.006 31 N HN 0.336 nan 8.380 nan 0.000 0.491 32 N N 1.623 120.427 118.700 0.173 0.000 2.807 32 N HA 0.137 4.877 4.740 -0.001 0.000 0.259 32 N C -1.488 174.159 175.510 0.228 0.000 1.149 32 N CA 0.035 53.181 53.050 0.160 0.000 1.042 32 N CB 0.013 38.588 38.487 0.147 0.000 1.367 32 N HN -0.221 nan 8.380 nan 0.000 0.516 33 V N 2.097 122.127 119.914 0.193 0.000 2.638 33 V HA 0.458 4.578 4.120 -0.001 0.000 0.306 33 V C -0.355 175.864 176.094 0.208 0.000 1.052 33 V CA -0.889 61.551 62.300 0.235 0.000 0.885 33 V CB 1.963 33.881 31.823 0.159 0.000 0.999 33 V HN 0.337 nan 8.190 nan 0.000 0.424 34 E N 2.488 122.857 120.200 0.281 0.000 2.281 34 E HA 0.666 5.016 4.350 -0.001 0.000 0.262 34 E C -0.941 175.754 176.600 0.159 0.000 0.933 34 E CA -0.745 55.795 56.400 0.233 0.000 0.809 34 E CB 2.835 32.750 29.700 0.357 0.000 1.242 34 E HN 0.714 nan 8.360 nan 0.000 0.418 35 E N -0.086 120.175 120.200 0.101 0.000 2.244 35 E HA 0.749 5.099 4.350 -0.001 0.000 0.266 35 E C -1.163 175.448 176.600 0.019 0.000 0.914 35 E CA -1.016 55.418 56.400 0.057 0.000 0.794 35 E CB 2.269 32.002 29.700 0.055 0.000 1.210 35 E HN 0.475 nan 8.360 nan 0.000 0.414 36 A N 1.155 123.972 122.820 -0.005 0.000 2.515 36 A HA 0.315 4.634 4.320 -0.001 0.000 0.298 36 A C -0.040 177.528 177.584 -0.026 0.000 1.059 36 A CA -0.671 51.349 52.037 -0.028 0.000 0.698 36 A CB 1.112 20.073 19.000 -0.064 0.000 1.289 36 A HN 0.837 nan 8.150 nan 0.000 0.404 37 E N 0.274 120.452 120.200 -0.037 0.000 2.476 37 E HA 0.264 4.613 4.350 -0.001 0.000 0.199 37 E C -0.258 176.304 176.600 -0.063 0.000 1.021 37 E CA 0.627 56.995 56.400 -0.054 0.000 0.907 37 E CB 0.075 29.735 29.700 -0.066 0.000 0.974 37 E HN 0.687 nan 8.360 nan 0.000 0.489 38 D N -1.966 118.402 120.400 -0.052 0.000 2.713 38 D HA 0.167 4.806 4.640 -0.001 0.000 0.306 38 D C 0.863 177.133 176.300 -0.050 0.000 1.299 38 D CA -0.319 53.653 54.000 -0.047 0.000 0.823 38 D CB 0.209 40.982 40.800 -0.046 0.000 1.353 38 D HN -0.127 nan 8.370 nan 0.000 0.447 39 G N -0.542 108.230 108.800 -0.046 0.000 2.442 39 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.219 39 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.219 39 G C 1.285 176.151 174.900 -0.056 0.000 1.141 39 G CA 1.318 46.384 45.100 -0.057 0.000 0.763 39 G HN 0.304 nan 8.290 nan 0.000 0.554 40 V N 1.134 121.022 119.914 -0.044 0.000 2.270 40 V HA -0.145 3.974 4.120 -0.001 0.000 0.245 40 V C 2.518 178.586 176.094 -0.043 0.000 1.043 40 V CA 2.224 64.501 62.300 -0.039 0.000 1.014 40 V CB -0.426 31.379 31.823 -0.029 0.000 0.645 40 V HN 0.404 nan 8.190 nan 0.000 0.447 41 D N 0.256 120.631 120.400 -0.042 0.000 2.149 41 D HA -0.162 4.478 4.640 -0.001 0.000 0.198 41 D C 2.083 178.346 176.300 -0.061 0.000 0.990 41 D CA 1.633 55.608 54.000 -0.042 0.000 0.839 41 D CB -0.118 40.659 40.800 -0.038 0.000 0.948 41 D HN 0.375 nan 8.370 nan 0.000 0.460 42 A N -0.013 122.759 122.820 -0.079 0.000 1.877 42 A HA -0.087 4.232 4.320 -0.001 0.000 0.216 42 A C 2.462 179.968 177.584 -0.130 0.000 1.186 42 A CA 1.197 53.162 52.037 -0.121 0.000 0.620 42 A CB -0.897 18.032 19.000 -0.119 0.000 0.822 42 A HN 0.352 nan 8.150 nan 0.000 0.443 43 L N -0.313 120.854 121.223 -0.093 0.000 2.083 43 L HA -0.222 4.118 4.340 -0.001 0.000 0.209 43 L C 2.317 179.153 176.870 -0.055 0.000 1.083 43 L CA 1.569 56.363 54.840 -0.078 0.000 0.752 43 L CB -0.630 41.394 42.059 -0.060 0.000 0.899 43 L HN 0.499 nan 8.230 nan 0.000 0.433 44 N N -0.241 118.432 118.700 -0.044 0.000 2.069 44 N HA -0.212 4.527 4.740 -0.001 0.000 0.191 44 N C 1.744 177.252 175.510 -0.003 0.000 1.031 44 N CA 1.232 54.270 53.050 -0.019 0.000 0.852 44 N CB -0.018 38.460 38.487 -0.014 0.000 1.018 44 N HN 0.299 nan 8.380 nan 0.000 0.423 45 K N 0.749 121.134 120.400 -0.025 0.000 2.097 45 K HA -0.053 4.267 4.320 -0.001 0.000 0.205 45 K C 1.986 178.620 176.600 0.056 0.000 1.050 45 K CA 0.766 57.067 56.287 0.023 0.000 0.938 45 K CB -0.134 32.328 32.500 -0.065 0.000 0.718 45 K HN 0.199 nan 8.250 nan 0.000 0.442 46 L N 1.268 122.432 121.223 -0.097 0.000 2.083 46 L HA -0.221 4.118 4.340 -0.001 0.000 0.209 46 L C 2.885 179.796 176.870 0.068 0.000 1.083 46 L CA 1.221 56.041 54.840 -0.032 0.000 0.752 46 L CB -0.528 41.467 42.059 -0.106 0.000 0.899 46 L HN 0.332 nan 8.230 nan 0.000 0.433 47 Q N 0.738 120.556 119.800 0.031 0.000 2.061 47 Q HA -0.266 4.074 4.340 -0.001 0.000 0.204 47 Q C 2.248 178.282 176.000 0.056 0.000 0.984 47 Q CA 2.059 57.881 55.803 0.031 0.000 0.846 47 Q CB -0.152 28.594 28.738 0.014 0.000 0.902 47 Q HN 0.498 nan 8.270 nan 0.000 0.421 48 A N 0.482 123.352 122.820 0.083 0.000 2.076 48 A HA 0.110 4.430 4.320 -0.001 0.000 0.220 48 A C 1.188 178.821 177.584 0.082 0.000 1.160 48 A CA 1.474 53.561 52.037 0.083 0.000 0.653 48 A CB -1.195 17.870 19.000 0.108 0.000 0.801 48 A HN 0.772 nan 8.150 nan 0.000 0.455 49 G N -3.682 105.198 108.800 0.133 0.000 2.829 49 G HA2 0.338 4.298 3.960 -0.001 0.000 0.628 49 G HA3 0.338 4.298 3.960 -0.001 0.000 0.628 49 G C 1.048 175.951 174.900 0.005 0.000 1.412 49 G CA 0.461 45.619 45.100 0.097 0.000 0.864 49 G HN 2.147 nan 8.290 nan 0.000 0.544 50 G N -2.006 106.763 108.800 -0.051 0.000 2.349 50 G HA2 -0.094 3.866 3.960 -0.001 0.000 0.213 50 G HA3 -0.094 3.866 3.960 -0.001 0.000 0.213 50 G C 0.675 175.437 174.900 -0.230 0.000 1.044 50 G CA 0.639 45.627 45.100 -0.188 0.000 0.633 50 G HN 1.792 nan 8.290 nan 0.000 0.506 51 Y N 1.340 121.626 120.300 -0.023 0.000 2.610 51 Y HA 0.389 4.938 4.550 -0.001 0.000 0.332 51 Y C 1.683 177.539 175.900 -0.073 0.000 1.201 51 Y CA 1.318 59.392 58.100 -0.043 0.000 1.465 51 Y CB 1.229 39.667 38.460 -0.037 0.000 1.283 51 Y HN 0.263 nan 8.280 nan 0.000 0.563 52 G N 2.206 111.023 108.800 0.027 0.000 3.274 52 G HA2 0.230 4.190 3.960 -0.001 0.000 0.250 52 G HA3 0.230 4.190 3.960 -0.001 0.000 0.250 52 G C -0.961 173.897 174.900 -0.071 0.000 1.024 52 G CA 0.141 45.217 45.100 -0.041 0.000 0.840 52 G HN 0.428 nan 8.290 nan 0.000 0.522 53 F N 0.163 119.936 119.950 -0.294 0.000 2.672 53 F HA 0.574 5.101 4.527 -0.000 0.000 0.311 53 F C -1.543 174.126 175.800 -0.218 0.000 1.113 53 F CA -0.979 56.797 58.000 -0.374 0.000 0.996 53 F CB 1.901 40.371 39.000 -0.883 0.000 1.286 53 F HN -0.108 nan 8.300 nan 0.000 0.441 54 V N 5.914 125.757 119.914 -0.118 0.000 2.656 54 V HA 0.594 4.713 4.120 -0.001 0.000 0.307 54 V C -0.635 175.537 176.094 0.131 0.000 1.051 54 V CA -0.710 61.597 62.300 0.012 0.000 0.893 54 V CB 2.132 33.870 31.823 -0.143 0.000 0.999 54 V HN 0.583 nan 8.190 nan 0.000 0.426 55 I N 3.212 123.885 120.570 0.171 0.000 2.447 55 I HA 0.587 4.757 4.170 -0.001 0.000 0.287 55 I C -0.413 175.719 176.117 0.026 0.000 1.023 55 I CA -0.109 61.272 61.300 0.135 0.000 1.083 55 I CB 2.018 40.133 38.000 0.192 0.000 1.245 55 I HN 0.635 nan 8.210 nan 0.000 0.434 56 S N 4.145 119.821 115.700 -0.040 0.000 2.541 56 S HA 0.384 4.854 4.470 -0.001 0.000 0.280 56 S C -1.022 173.539 174.600 -0.064 0.000 1.112 56 S CA -0.647 57.519 58.200 -0.057 0.000 0.925 56 S CB 1.909 65.054 63.200 -0.092 0.000 1.067 56 S HN 0.662 nan 8.310 nan 0.000 0.479 57 D N 1.845 122.240 120.400 -0.010 0.000 2.398 57 D HA 0.221 4.861 4.640 -0.001 0.000 0.247 57 D C 0.496 176.849 176.300 0.089 0.000 1.227 57 D CA -0.287 53.742 54.000 0.048 0.000 0.980 57 D CB 0.403 41.258 40.800 0.092 0.000 1.106 57 D HN 0.560 nan 8.370 nan 0.000 0.493 58 W N 1.167 122.445 121.300 -0.037 0.000 3.008 58 W HA 0.181 4.841 4.660 -0.000 0.000 0.273 58 W C 0.083 176.604 176.519 0.004 0.000 1.012 58 W CA 0.068 57.401 57.345 -0.021 0.000 1.885 58 W CB -1.142 28.312 29.460 -0.009 0.000 1.150 58 W HN 0.372 nan 8.180 nan 0.000 0.564 59 N N 2.032 120.961 118.700 0.382 0.000 2.400 59 N HA 0.105 4.845 4.740 -0.001 0.000 0.278 59 N C -1.038 174.571 175.510 0.165 0.000 1.247 59 N CA 0.822 54.005 53.050 0.223 0.000 0.970 59 N CB -0.476 38.072 38.487 0.102 0.000 1.312 59 N HN -0.049 nan 8.380 nan 0.000 0.488 60 M N 3.719 123.399 119.600 0.134 0.000 2.433 60 M HA 0.410 4.890 4.480 -0.001 0.000 0.290 60 M C -2.379 173.941 176.300 0.033 0.000 1.173 60 M CA -1.726 53.606 55.300 0.053 0.000 0.905 60 M CB 2.853 35.470 32.600 0.028 0.000 1.692 60 M HN 0.292 nan 8.290 nan 0.000 0.462 61 P HA 0.304 nan 4.420 nan 0.000 0.275 61 P C -0.500 176.795 177.300 -0.008 0.000 1.266 61 P CA 0.094 63.193 63.100 -0.002 0.000 0.793 61 P CB 0.758 32.445 31.700 -0.021 0.000 1.074 62 N N -2.078 116.620 118.700 -0.005 0.000 1.904 62 N HA -0.217 4.522 4.740 -0.001 0.000 0.217 62 N C 0.344 175.851 175.510 -0.005 0.000 1.020 62 N CA 2.085 55.130 53.050 -0.009 0.000 3.606 62 N CB -1.144 37.331 38.487 -0.019 0.000 0.733 62 N HN 0.673 nan 8.380 nan 0.000 0.351 63 M N 1.514 121.110 119.600 -0.005 0.000 2.298 63 M HA 0.176 4.655 4.480 -0.001 0.000 0.255 63 M C -1.740 174.559 176.300 -0.001 0.000 1.021 63 M CA -0.524 54.773 55.300 -0.006 0.000 0.968 63 M CB 1.337 33.923 32.600 -0.024 0.000 2.037 63 M HN 0.194 nan 8.290 nan 0.000 0.478 64 D N 3.021 123.436 120.400 0.024 0.000 2.398 64 D HA 0.427 5.067 4.640 -0.001 0.000 0.247 64 D C 1.205 177.471 176.300 -0.057 0.000 1.227 64 D CA 0.133 54.163 54.000 0.050 0.000 0.980 64 D CB 0.575 41.490 40.800 0.192 0.000 1.106 64 D HN 0.635 nan 8.370 nan 0.000 0.493 65 G N -0.710 108.024 108.800 -0.110 0.000 2.432 65 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.219 65 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.219 65 G C 1.388 176.025 174.900 -0.438 0.000 1.135 65 G CA 0.312 45.256 45.100 -0.259 0.000 0.767 65 G HN 0.449 nan 8.290 nan 0.000 0.550 66 L N -0.056 120.762 121.223 -0.676 0.000 1.994 66 L HA -0.049 4.290 4.340 -0.001 0.000 0.208 66 L C 2.966 179.663 176.870 -0.288 0.000 1.071 66 L CA 1.344 55.813 54.840 -0.617 0.000 0.745 66 L CB -0.230 41.490 42.059 -0.564 0.000 0.892 66 L HN 0.176 nan 8.230 nan 0.000 0.431 67 E N -0.136 119.957 120.200 -0.179 0.000 2.085 67 E HA -0.275 4.075 4.350 -0.001 0.000 0.194 67 E C 2.028 178.558 176.600 -0.116 0.000 0.994 67 E CA 1.273 57.610 56.400 -0.105 0.000 0.801 67 E CB -0.443 29.224 29.700 -0.055 0.000 0.743 67 E HN 0.323 nan 8.360 nan 0.000 0.453 68 L N 1.077 122.220 121.223 -0.133 0.000 1.989 68 L HA -0.178 4.162 4.340 -0.001 0.000 0.211 68 L C 2.403 179.189 176.870 -0.140 0.000 1.071 68 L CA 1.478 56.243 54.840 -0.125 0.000 0.749 68 L CB -0.921 41.061 42.059 -0.129 0.000 0.890 68 L HN 0.159 nan 8.230 nan 0.000 0.431 69 L N -0.152 120.963 121.223 -0.181 0.000 1.989 69 L HA -0.245 4.095 4.340 -0.001 0.000 0.211 69 L C 2.471 179.257 176.870 -0.141 0.000 1.071 69 L CA 2.054 56.787 54.840 -0.177 0.000 0.749 69 L CB -0.865 41.058 42.059 -0.225 0.000 0.890 69 L HN 0.279 nan 8.230 nan 0.000 0.431 70 K N -1.125 119.194 120.400 -0.135 0.000 2.063 70 K HA -0.144 4.176 4.320 -0.001 0.000 0.208 70 K C 1.909 178.460 176.600 -0.081 0.000 1.048 70 K CA 1.960 58.187 56.287 -0.099 0.000 0.928 70 K CB -0.479 31.970 32.500 -0.085 0.000 0.713 70 K HN 0.439 nan 8.250 nan 0.000 0.442 71 T N 1.664 116.169 114.554 -0.082 0.000 2.720 71 T HA -0.124 4.226 4.350 -0.001 0.000 0.268 71 T C 1.872 176.530 174.700 -0.070 0.000 1.037 71 T CA 1.174 63.233 62.100 -0.068 0.000 1.144 71 T CB -0.181 68.647 68.868 -0.066 0.000 0.864 71 T HN 0.145 nan 8.240 nan 0.000 0.444 72 I N 0.470 120.988 120.570 -0.086 0.000 2.226 72 I HA -0.155 4.014 4.170 -0.001 0.000 0.245 72 I C 2.765 178.834 176.117 -0.079 0.000 1.100 72 I CA 1.112 62.360 61.300 -0.087 0.000 1.374 72 I CB -0.223 37.711 38.000 -0.111 0.000 1.057 72 I HN 0.068 nan 8.210 nan 0.000 0.413 73 R N 0.700 121.151 120.500 -0.082 0.000 2.148 73 R HA -0.008 4.332 4.340 -0.001 0.000 0.227 73 R C 2.006 178.272 176.300 -0.056 0.000 1.103 73 R CA 1.265 57.322 56.100 -0.072 0.000 0.983 73 R CB -0.469 29.787 30.300 -0.074 0.000 0.874 73 R HN 0.341 nan 8.270 nan 0.000 0.451 74 A N 0.557 123.346 122.820 -0.052 0.000 2.218 74 A HA -0.016 4.304 4.320 -0.001 0.000 0.209 74 A C 0.548 178.110 177.584 -0.037 0.000 1.168 74 A CA -0.114 51.898 52.037 -0.041 0.000 0.804 74 A CB 0.078 19.055 19.000 -0.038 0.000 0.834 74 A HN 0.055 nan 8.150 nan 0.000 0.482 75 D N 0.044 120.419 120.400 -0.042 0.000 2.316 75 D HA 0.301 4.941 4.640 -0.001 0.000 0.245 75 D C 1.327 177.607 176.300 -0.033 0.000 1.171 75 D CA 0.450 54.429 54.000 -0.036 0.000 0.856 75 D CB 1.433 42.210 40.800 -0.039 0.000 1.090 75 D HN 0.111 nan 8.370 nan 0.000 0.476 76 G N 3.123 111.907 108.800 -0.027 0.000 2.462 76 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.220 76 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.220 76 G C 1.276 176.162 174.900 -0.023 0.000 1.121 76 G CA 0.954 46.040 45.100 -0.024 0.000 0.758 76 G HN 0.580 nan 8.290 nan 0.000 0.559 77 A N -0.244 122.563 122.820 -0.022 0.000 2.123 77 A HA 0.431 4.750 4.320 -0.001 0.000 0.214 77 A C 2.048 179.618 177.584 -0.024 0.000 1.152 77 A CA 1.043 53.069 52.037 -0.019 0.000 0.728 77 A CB -0.028 18.964 19.000 -0.014 0.000 0.814 77 A HN 0.403 nan 8.150 nan 0.000 0.464 78 M N -0.984 118.596 119.600 -0.033 0.000 2.268 78 M HA 0.044 4.524 4.480 -0.001 0.000 0.355 78 M C 1.627 177.892 176.300 -0.059 0.000 0.938 78 M CA 0.673 55.946 55.300 -0.045 0.000 1.025 78 M CB 0.480 33.050 32.600 -0.050 0.000 1.773 78 M HN 0.369 nan 8.290 nan 0.000 0.613 79 S N 1.508 117.177 115.700 -0.052 0.000 2.413 79 S HA -0.191 4.278 4.470 -0.001 0.000 0.237 79 S C 1.679 176.239 174.600 -0.067 0.000 1.044 79 S CA 1.620 59.786 58.200 -0.057 0.000 1.024 79 S CB -0.392 62.781 63.200 -0.045 0.000 0.829 79 S HN 0.544 nan 8.310 nan 0.000 0.475 80 A N 0.049 122.830 122.820 -0.065 0.000 2.348 80 A HA 0.575 4.894 4.320 -0.001 0.000 0.224 80 A C 0.519 178.042 177.584 -0.101 0.000 1.227 80 A CA -0.508 51.485 52.037 -0.073 0.000 0.885 80 A CB -0.219 18.750 19.000 -0.052 0.000 0.933 80 A HN 0.481 nan 8.150 nan 0.000 0.506 81 L N 1.511 122.665 121.223 -0.115 0.000 2.499 81 L HA 0.284 4.623 4.340 -0.001 0.000 0.273 81 L C -2.531 174.185 176.870 -0.256 0.000 1.195 81 L CA -1.523 53.221 54.840 -0.159 0.000 0.882 81 L CB 0.169 42.147 42.059 -0.134 0.000 1.133 81 L HN -0.017 nan 8.230 nan 0.000 0.483 82 P HA 0.116 nan 4.420 nan 0.000 0.267 82 P C -1.369 175.496 177.300 -0.725 0.000 1.205 82 P CA 0.043 62.758 63.100 -0.643 0.000 0.765 82 P CB 0.709 31.780 31.700 -1.049 0.000 0.828 83 V N 5.035 124.650 119.914 -0.499 0.000 2.482 83 V HA 0.290 4.410 4.120 -0.001 0.000 0.295 83 V C -0.509 175.442 176.094 -0.239 0.000 1.026 83 V CA -0.607 61.486 62.300 -0.345 0.000 0.856 83 V CB 1.741 33.422 31.823 -0.236 0.000 1.001 83 V HN 0.325 nan 8.190 nan 0.000 0.424 84 L N 6.555 127.696 121.223 -0.137 0.000 2.280 84 L HA 0.663 5.003 4.340 -0.001 0.000 0.287 84 L C -0.176 176.627 176.870 -0.112 0.000 1.023 84 L CA -0.161 54.650 54.840 -0.048 0.000 0.819 84 L CB 1.394 43.527 42.059 0.125 0.000 1.212 84 L HN 0.509 nan 8.230 nan 0.000 0.420 85 M N 5.430 124.913 119.600 -0.195 0.000 2.211 85 M HA 0.373 4.853 4.480 -0.001 0.000 0.356 85 M C -0.659 175.409 176.300 -0.386 0.000 1.216 85 M CA -0.257 54.849 55.300 -0.323 0.000 1.134 85 M CB 1.204 33.500 32.600 -0.507 0.000 1.564 85 M HN 0.341 nan 8.290 nan 0.000 0.463 86 V N 2.291 122.019 119.914 -0.310 0.000 2.445 86 V HA 0.514 4.633 4.120 -0.001 0.000 0.283 86 V C -0.177 175.818 176.094 -0.166 0.000 1.014 86 V CA -0.425 61.685 62.300 -0.317 0.000 0.852 86 V CB 1.595 33.213 31.823 -0.341 0.000 1.021 86 V HN 1.017 nan 8.190 nan 0.000 0.435 87 T N 2.506 116.971 114.554 -0.148 0.000 2.821 87 T HA 0.665 5.015 4.350 -0.001 0.000 0.306 87 T C 0.856 175.595 174.700 0.065 0.000 1.313 87 T CA 0.518 62.622 62.100 0.006 0.000 1.012 87 T CB 2.187 71.099 68.868 0.074 0.000 1.298 87 T HN 0.583 nan 8.240 nan 0.000 0.502 88 A N 1.271 124.141 122.820 0.083 0.000 2.067 88 A HA 0.276 4.595 4.320 -0.001 0.000 0.217 88 A C 0.878 178.497 177.584 0.058 0.000 1.156 88 A CA 0.705 52.785 52.037 0.072 0.000 0.683 88 A CB -0.564 18.463 19.000 0.045 0.000 0.808 88 A HN 0.740 nan 8.150 nan 0.000 0.455 89 E N 0.524 120.748 120.200 0.040 0.000 2.498 89 E HA 0.329 4.679 4.350 -0.001 0.000 0.252 89 E C 0.377 177.046 176.600 0.116 0.000 1.025 89 E CA 0.683 57.065 56.400 -0.030 0.000 0.938 89 E CB 0.495 30.047 29.700 -0.247 0.000 0.947 89 E HN 0.266 nan 8.360 nan 0.000 0.478 90 A N 5.436 128.281 122.820 0.041 0.000 2.551 90 A HA 0.149 4.468 4.320 -0.001 0.000 0.252 90 A C 0.052 177.635 177.584 -0.002 0.000 1.199 90 A CA -0.382 51.692 52.037 0.062 0.000 0.972 90 A CB 0.154 19.190 19.000 0.060 0.000 1.153 90 A HN 0.482 nan 8.150 nan 0.000 0.559 91 K N 1.486 121.863 120.400 -0.038 0.000 2.448 91 K HA 0.059 4.379 4.320 -0.001 0.000 0.278 91 K C 0.790 177.361 176.600 -0.047 0.000 1.009 91 K CA 0.259 56.518 56.287 -0.047 0.000 0.995 91 K CB 0.828 33.289 32.500 -0.066 0.000 0.917 91 K HN 0.485 nan 8.250 nan 0.000 0.481 92 K N 2.480 122.853 120.400 -0.045 0.000 2.211 92 K HA -0.182 4.137 4.320 -0.001 0.000 0.204 92 K C 0.759 177.335 176.600 -0.039 0.000 1.047 92 K CA 1.158 57.413 56.287 -0.054 0.000 0.935 92 K CB 0.073 32.548 32.500 -0.042 0.000 0.728 92 K HN 0.462 nan 8.250 nan 0.000 0.452 93 E N 1.435 121.623 120.200 -0.020 0.000 2.150 93 E HA -0.122 4.228 4.350 -0.001 0.000 0.193 93 E C 1.468 178.094 176.600 0.044 0.000 0.985 93 E CA 0.880 57.282 56.400 0.004 0.000 0.814 93 E CB -0.314 29.387 29.700 0.002 0.000 0.752 93 E HN 0.479 nan 8.360 nan 0.000 0.466 94 N N 0.614 119.340 118.700 0.044 0.000 2.290 94 N HA -0.021 4.719 4.740 -0.001 0.000 0.179 94 N C 1.951 177.602 175.510 0.236 0.000 1.016 94 N CA 0.359 53.521 53.050 0.186 0.000 0.871 94 N CB -0.078 38.384 38.487 -0.043 0.000 0.987 94 N HN 0.093 nan 8.380 nan 0.000 0.431 95 I N 1.896 122.444 120.570 -0.037 0.000 2.163 95 I HA -0.194 3.976 4.170 -0.001 0.000 0.243 95 I C 2.207 178.224 176.117 -0.167 0.000 1.085 95 I CA 0.870 61.949 61.300 -0.368 0.000 1.347 95 I CB -0.389 37.350 38.000 -0.435 0.000 1.044 95 I HN 0.050 nan 8.210 nan 0.000 0.408 96 I N 0.055 120.583 120.570 -0.069 0.000 2.179 96 I HA -0.329 3.840 4.170 -0.001 0.000 0.242 96 I C 2.626 178.754 176.117 0.018 0.000 1.088 96 I CA 1.402 62.685 61.300 -0.028 0.000 1.357 96 I CB -0.597 37.394 38.000 -0.015 0.000 1.051 96 I HN 0.203 nan 8.210 nan 0.000 0.409 97 A N 0.795 123.661 122.820 0.077 0.000 1.908 97 A HA -0.220 4.100 4.320 -0.001 0.000 0.218 97 A C 2.534 180.152 177.584 0.057 0.000 1.181 97 A CA 2.088 54.186 52.037 0.101 0.000 0.627 97 A CB -0.863 18.263 19.000 0.210 0.000 0.818 97 A HN 0.455 nan 8.150 nan 0.000 0.445 98 A N -0.368 122.503 122.820 0.086 0.000 1.898 98 A HA 0.210 4.530 4.320 -0.001 0.000 0.216 98 A C 2.499 180.089 177.584 0.010 0.000 1.181 98 A CA 1.993 54.036 52.037 0.011 0.000 0.620 98 A CB -0.954 18.173 19.000 0.213 0.000 0.819 98 A HN 1.044 nan 8.150 nan 0.000 0.442 99 A N -1.199 121.632 122.820 0.018 0.000 1.898 99 A HA -0.150 4.169 4.320 -0.001 0.000 0.216 99 A C 2.098 179.673 177.584 -0.015 0.000 1.181 99 A CA 1.530 53.566 52.037 -0.001 0.000 0.620 99 A CB -0.447 18.543 19.000 -0.017 0.000 0.819 99 A HN 0.467 nan 8.150 nan 0.000 0.442 100 Q N -0.526 119.266 119.800 -0.012 0.000 2.170 100 Q HA -0.071 4.268 4.340 -0.001 0.000 0.203 100 Q C 2.132 178.116 176.000 -0.027 0.000 0.976 100 Q CA 1.420 57.214 55.803 -0.015 0.000 0.858 100 Q CB -0.561 28.173 28.738 -0.006 0.000 0.907 100 Q HN 0.659 nan 8.270 nan 0.000 0.433 101 A N -0.513 122.284 122.820 -0.039 0.000 2.235 101 A HA 0.296 4.616 4.320 -0.001 0.000 0.208 101 A C 1.395 178.937 177.584 -0.070 0.000 1.172 101 A CA 1.086 53.087 52.037 -0.061 0.000 0.786 101 A CB -0.079 18.864 19.000 -0.095 0.000 0.804 101 A HN 0.422 nan 8.150 nan 0.000 0.479 102 G N -2.300 106.465 108.800 -0.058 0.000 2.154 102 G HA2 0.180 4.139 3.960 -0.001 0.000 0.186 102 G HA3 0.180 4.139 3.960 -0.001 0.000 0.186 102 G C 0.374 175.229 174.900 -0.075 0.000 1.000 102 G CA 0.033 45.094 45.100 -0.065 0.000 0.664 102 G HN 1.508 nan 8.290 nan 0.000 0.513 103 A N 0.403 123.186 122.820 -0.062 0.000 2.531 103 A HA 0.629 4.949 4.320 -0.001 0.000 0.236 103 A C 1.567 179.120 177.584 -0.050 0.000 1.062 103 A CA 1.354 53.357 52.037 -0.057 0.000 0.760 103 A CB 0.371 19.379 19.000 0.013 0.000 0.995 103 A HN 0.966 nan 8.150 nan 0.000 0.501 104 S N 0.911 116.559 115.700 -0.086 0.000 2.446 104 S HA 0.319 4.788 4.470 -0.001 0.000 0.225 104 S C 0.958 175.538 174.600 -0.032 0.000 1.016 104 S CA 0.860 59.008 58.200 -0.086 0.000 0.943 104 S CB 0.030 63.125 63.200 -0.175 0.000 0.786 104 S HN 1.391 nan 8.310 nan 0.000 0.508 105 G N -0.776 108.020 108.800 -0.008 0.000 2.623 105 G HA2 0.588 4.547 3.960 -0.001 0.000 0.290 105 G HA3 0.588 4.547 3.960 -0.001 0.000 0.290 105 G C -2.274 172.686 174.900 0.100 0.000 1.437 105 G CA -0.611 44.514 45.100 0.041 0.000 0.798 105 G HN 0.123 nan 8.290 nan 0.000 0.488 106 Y N -0.120 120.163 120.300 -0.029 0.000 2.401 106 Y HA 0.576 5.126 4.550 -0.001 0.000 0.330 106 Y C -1.044 174.839 175.900 -0.029 0.000 1.071 106 Y CA -0.700 57.389 58.100 -0.019 0.000 1.049 106 Y CB 2.305 40.771 38.460 0.010 0.000 1.239 106 Y HN 0.488 nan 8.280 nan 0.000 0.437 107 V N 6.426 126.309 119.914 -0.052 0.000 2.588 107 V HA 0.547 4.667 4.120 -0.001 0.000 0.304 107 V C -0.780 175.287 176.094 -0.045 0.000 1.042 107 V CA -0.937 61.330 62.300 -0.056 0.000 0.877 107 V CB 1.784 33.428 31.823 -0.299 0.000 0.996 107 V HN 0.610 nan 8.190 nan 0.000 0.425 108 V N 1.936 121.920 119.914 0.116 0.000 2.472 108 V HA 0.623 4.743 4.120 -0.001 0.000 0.290 108 V C -0.158 176.042 176.094 0.176 0.000 1.037 108 V CA -1.002 61.391 62.300 0.155 0.000 0.908 108 V CB 1.118 33.065 31.823 0.208 0.000 0.985 108 V HN 0.812 nan 8.190 nan 0.000 0.454 109 K N 4.604 125.112 120.400 0.180 0.000 2.174 109 K HA 0.499 4.819 4.320 -0.001 0.000 0.275 109 K C -2.250 174.442 176.600 0.152 0.000 1.015 109 K CA -1.365 55.074 56.287 0.254 0.000 0.933 109 K CB 0.928 33.559 32.500 0.218 0.000 1.025 109 K HN 0.719 nan 8.250 nan 0.000 0.463 110 P HA 0.154 nan 4.420 nan 0.000 0.278 110 P C -1.117 176.289 177.300 0.175 0.000 1.238 110 P CA -0.312 62.851 63.100 0.104 0.000 0.794 110 P CB 0.400 32.102 31.700 0.003 0.000 0.955 111 F N -1.300 118.660 119.950 0.017 0.000 2.576 111 F HA 0.632 5.159 4.527 -0.000 0.000 0.313 111 F C 0.116 175.925 175.800 0.014 0.000 1.078 111 F CA -1.012 57.000 58.000 0.020 0.000 0.921 111 F CB 1.258 40.273 39.000 0.024 0.000 1.232 111 F HN 0.372 nan 8.300 nan 0.000 0.459 112 T N -0.492 114.084 114.554 0.037 0.000 2.874 112 T HA 0.575 4.924 4.350 -0.001 0.000 0.281 112 T C 1.097 175.823 174.700 0.043 0.000 0.994 112 T CA -0.191 61.884 62.100 -0.041 0.000 1.015 112 T CB 1.479 70.356 68.868 0.015 0.000 1.028 112 T HN 1.086 nan 8.240 nan 0.000 0.523 113 A N 1.248 124.066 122.820 -0.004 0.000 1.908 113 A HA 0.135 4.454 4.320 -0.001 0.000 0.218 113 A C 2.657 180.297 177.584 0.092 0.000 1.181 113 A CA 2.038 54.104 52.037 0.049 0.000 0.627 113 A CB -1.598 17.409 19.000 0.010 0.000 0.818 113 A HN 1.296 nan 8.150 nan 0.000 0.445 114 A N -1.168 121.693 122.820 0.069 0.000 1.902 114 A HA -0.098 4.222 4.320 -0.001 0.000 0.217 114 A C 2.312 179.951 177.584 0.092 0.000 1.181 114 A CA 2.330 54.409 52.037 0.069 0.000 0.623 114 A CB -1.263 17.767 19.000 0.050 0.000 0.818 114 A HN 0.434 nan 8.150 nan 0.000 0.443 115 T N -0.029 114.600 114.554 0.125 0.000 2.746 115 T HA -0.120 4.230 4.350 -0.001 0.000 0.267 115 T C 1.823 176.597 174.700 0.123 0.000 1.039 115 T CA 1.485 63.664 62.100 0.131 0.000 1.142 115 T CB -0.341 68.631 68.868 0.173 0.000 0.866 115 T HN 0.307 nan 8.240 nan 0.000 0.444 116 L N 1.458 122.799 121.223 0.197 0.000 2.083 116 L HA -0.021 4.318 4.340 -0.001 0.000 0.209 116 L C 2.416 179.322 176.870 0.059 0.000 1.083 116 L CA 1.889 56.800 54.840 0.119 0.000 0.752 116 L CB -0.609 41.606 42.059 0.260 0.000 0.899 116 L HN 0.311 nan 8.230 nan 0.000 0.433 117 E N -0.781 119.469 120.200 0.083 0.000 2.106 117 E HA -0.246 4.103 4.350 -0.001 0.000 0.192 117 E C 1.991 178.626 176.600 0.059 0.000 0.984 117 E CA 1.279 57.724 56.400 0.075 0.000 0.806 117 E CB -0.099 29.649 29.700 0.081 0.000 0.750 117 E HN 0.648 nan 8.360 nan 0.000 0.458 118 E N 0.199 120.432 120.200 0.054 0.000 2.031 118 E HA -0.183 4.166 4.350 -0.001 0.000 0.193 118 E C 2.150 178.759 176.600 0.015 0.000 0.994 118 E CA 1.075 57.502 56.400 0.044 0.000 0.800 118 E CB 0.124 29.853 29.700 0.048 0.000 0.752 118 E HN 0.093 nan 8.360 nan 0.000 0.447 119 K N 0.393 120.794 120.400 0.001 0.000 2.063 119 K HA -0.181 4.139 4.320 -0.001 0.000 0.208 119 K C 2.177 178.720 176.600 -0.095 0.000 1.048 119 K CA 0.899 57.170 56.287 -0.027 0.000 0.928 119 K CB -0.416 32.066 32.500 -0.030 0.000 0.713 119 K HN 0.088 nan 8.250 nan 0.000 0.442 120 L N 1.977 123.102 121.223 -0.162 0.000 2.005 120 L HA -0.136 4.204 4.340 -0.001 0.000 0.207 120 L C 2.032 178.526 176.870 -0.627 0.000 1.072 120 L CA 1.545 56.106 54.840 -0.465 0.000 0.744 120 L CB -0.927 40.891 42.059 -0.402 0.000 0.895 120 L HN 0.221 nan 8.230 nan 0.000 0.433 121 N N -0.284 118.328 118.700 -0.146 0.000 2.166 121 N HA -0.231 4.509 4.740 -0.001 0.000 0.186 121 N C 1.898 177.447 175.510 0.065 0.000 1.019 121 N CA 1.086 54.206 53.050 0.116 0.000 0.856 121 N CB -0.054 38.545 38.487 0.187 0.000 0.993 121 N HN 0.383 nan 8.380 nan 0.000 0.426 122 K N 1.164 121.565 120.400 0.002 0.000 2.057 122 K HA -0.046 4.274 4.320 -0.001 0.000 0.207 122 K C 2.041 178.652 176.600 0.017 0.000 1.049 122 K CA 0.832 57.133 56.287 0.024 0.000 0.931 122 K CB -0.009 32.499 32.500 0.015 0.000 0.714 122 K HN 0.094 nan 8.250 nan 0.000 0.440 123 I N 0.367 120.905 120.570 -0.053 0.000 2.286 123 I HA -0.222 3.948 4.170 -0.001 0.000 0.245 123 I C 1.769 177.936 176.117 0.083 0.000 1.104 123 I CA 0.818 62.106 61.300 -0.021 0.000 1.397 123 I CB -0.243 37.745 38.000 -0.020 0.000 1.072 123 I HN 0.068 nan 8.210 nan 0.000 0.417 124 F N 1.257 121.302 119.950 0.159 0.000 2.171 124 F HA -0.197 4.330 4.527 -0.001 0.000 0.300 124 F C 2.541 178.397 175.800 0.093 0.000 1.090 124 F CA 1.379 59.461 58.000 0.135 0.000 1.293 124 F CB -1.004 38.076 39.000 0.133 0.000 1.013 124 F HN 0.073 nan 8.300 nan 0.000 0.486 125 E N 1.130 121.485 120.200 0.258 0.000 2.012 125 E HA -0.244 4.106 4.350 -0.001 0.000 0.197 125 E C 2.180 178.850 176.600 0.117 0.000 1.007 125 E CA 1.789 58.285 56.400 0.160 0.000 0.816 125 E CB -0.353 29.417 29.700 0.117 0.000 0.762 125 E HN 0.252 nan 8.360 nan 0.000 0.451 126 K N -0.371 120.084 120.400 0.092 0.000 2.281 126 K HA -0.065 4.254 4.320 -0.001 0.000 0.203 126 K C 1.538 178.177 176.600 0.064 0.000 1.046 126 K CA 1.151 57.476 56.287 0.063 0.000 0.938 126 K CB -0.063 32.462 32.500 0.041 0.000 0.737 126 K HN 0.238 nan 8.250 nan 0.000 0.458 127 L N -0.327 120.953 121.223 0.094 0.000 2.607 127 L HA 0.211 4.550 4.340 -0.001 0.000 0.228 127 L C 0.763 177.688 176.870 0.092 0.000 1.123 127 L CA 0.189 55.079 54.840 0.084 0.000 0.890 127 L CB 0.279 42.397 42.059 0.098 0.000 1.103 127 L HN 0.383 nan 8.230 nan 0.000 0.468 128 G N 1.410 110.272 108.800 0.104 0.000 2.323 128 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.292 128 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.292 128 G C 0.204 175.157 174.900 0.088 0.000 1.040 128 G CA 0.381 45.533 45.100 0.087 0.000 0.942 128 G HN 0.282 nan 8.290 nan 0.000 0.506 129 M N 0.000 119.679 119.600 0.132 0.000 2.572 129 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 129 M CA 0.000 55.352 55.300 0.087 0.000 0.988 129 M CB 0.000 32.704 32.600 0.173 0.000 1.302 129 M HN 0.000 nan 8.290 nan 0.000 0.411