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 2qmb_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSAADKNNV KGIFTKIAGH AEEYGAETLE RMFITYPPTK TYFPHFDLSH DATA SEQUENCE GSAQIKGHGK KVVAALIEAA NHIDDIAGTL SKLSDLHAHK LRVDPVNFKL DATA SEQUENCE LGQCFLVVVA IHHPAALTPE VHASLDKFLC AVGTVLTAKY R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.110 176.094 0.026 0.000 1.182 1 V CA 0.000 62.311 62.300 0.018 0.000 1.235 1 V CB 0.000 31.830 31.823 0.012 0.000 1.184 2 L N 2.487 123.724 121.223 0.024 0.000 2.426 2 L HA 0.490 5.027 4.340 0.328 0.000 0.255 2 L C 0.635 177.512 176.870 0.011 0.000 1.080 2 L CA -0.097 54.758 54.840 0.024 0.000 0.960 2 L CB 1.241 43.315 42.059 0.025 0.000 1.326 2 L HN 0.833 nan 8.230 nan 0.000 0.441 3 S N 1.744 117.452 115.700 0.012 0.000 3.799 3 S HA -0.181 4.486 4.470 0.328 0.000 0.454 3 S C 1.678 176.278 174.600 -0.000 0.000 1.130 3 S CA 0.414 58.619 58.200 0.007 0.000 0.966 3 S CB 0.522 63.728 63.200 0.011 0.000 0.680 3 S HN 0.711 nan 8.310 nan 0.000 0.496 4 A N 4.890 127.708 122.820 -0.003 0.000 2.171 4 A HA -0.118 4.399 4.320 0.328 0.000 0.223 4 A C 2.337 179.917 177.584 -0.007 0.000 1.166 4 A CA 2.358 54.390 52.037 -0.008 0.000 0.668 4 A CB -1.200 17.797 19.000 -0.006 0.000 0.807 4 A HN 1.439 nan 8.150 nan 0.000 0.475 5 A N -0.481 122.339 122.820 -0.001 0.000 1.903 5 A HA 0.012 4.529 4.320 0.328 0.000 0.213 5 A C 1.737 179.324 177.584 0.004 0.000 1.185 5 A CA 1.461 53.500 52.037 0.003 0.000 0.628 5 A CB -0.401 18.605 19.000 0.009 0.000 0.830 5 A HN 0.444 nan 8.150 nan 0.000 0.446 6 D N 0.439 120.842 120.400 0.006 0.000 2.137 6 D HA -0.166 4.671 4.640 0.328 0.000 0.193 6 D C 1.769 178.053 176.300 -0.026 0.000 0.993 6 D CA 1.676 55.680 54.000 0.007 0.000 0.846 6 D CB -0.423 40.387 40.800 0.018 0.000 0.990 6 D HN 0.416 nan 8.370 nan 0.000 0.448 7 K N 0.088 120.463 120.400 -0.041 0.000 2.242 7 K HA -0.196 4.321 4.320 0.328 0.000 0.206 7 K C 1.743 178.300 176.600 -0.072 0.000 1.045 7 K CA 1.151 57.390 56.287 -0.080 0.000 0.930 7 K CB -0.156 32.304 32.500 -0.065 0.000 0.726 7 K HN 0.075 nan 8.250 nan 0.000 0.462 8 N N 0.455 119.133 118.700 -0.037 0.000 2.148 8 N HA -0.060 4.877 4.740 0.328 0.000 0.186 8 N C 1.417 176.918 175.510 -0.014 0.000 1.031 8 N CA 0.835 53.870 53.050 -0.025 0.000 0.848 8 N CB -0.106 38.375 38.487 -0.010 0.000 1.005 8 N HN 0.130 nan 8.380 nan 0.000 0.427 9 N N 0.462 119.163 118.700 0.002 0.000 2.036 9 N HA -0.141 4.796 4.740 0.328 0.000 0.195 9 N C 1.749 177.287 175.510 0.047 0.000 1.037 9 N CA 0.924 53.992 53.050 0.030 0.000 0.855 9 N CB -0.670 37.844 38.487 0.046 0.000 1.033 9 N HN 0.014 nan 8.380 nan 0.000 0.423 10 V N 2.670 122.594 119.914 0.017 0.000 2.215 10 V HA -0.304 4.013 4.120 0.328 0.000 0.249 10 V C 2.342 178.484 176.094 0.081 0.000 1.054 10 V CA 1.778 64.085 62.300 0.012 0.000 1.012 10 V CB -0.543 31.120 31.823 -0.266 0.000 0.639 10 V HN 0.355 nan 8.190 nan 0.000 0.448 11 K N 0.134 120.508 120.400 -0.044 0.000 2.127 11 K HA -0.282 4.235 4.320 0.328 0.000 0.212 11 K C 2.158 178.803 176.600 0.074 0.000 1.050 11 K CA 1.881 58.170 56.287 0.004 0.000 0.929 11 K CB -1.096 31.379 32.500 -0.041 0.000 0.715 11 K HN 0.639 nan 8.250 nan 0.000 0.457 12 G N 1.511 110.344 108.800 0.055 0.000 2.476 12 G HA2 -0.267 3.890 3.960 0.328 0.000 0.218 12 G HA3 -0.267 3.890 3.960 0.328 0.000 0.218 12 G C 1.557 176.485 174.900 0.047 0.000 1.164 12 G CA 0.870 45.994 45.100 0.039 0.000 0.768 12 G HN 0.320 nan 8.290 nan 0.000 0.560 13 I N -1.294 119.327 120.570 0.085 0.000 2.852 13 I HA 0.224 4.591 4.170 0.328 0.000 0.264 13 I C 1.958 178.099 176.117 0.039 0.000 1.179 13 I CA 0.160 61.486 61.300 0.044 0.000 1.480 13 I CB 0.157 38.193 38.000 0.060 0.000 1.111 13 I HN 0.137 nan 8.210 nan 0.000 0.441 14 F N 0.130 120.100 119.950 0.034 0.000 2.604 14 F HA -0.110 4.607 4.527 0.317 0.000 0.298 14 F C 2.211 178.032 175.800 0.035 0.000 1.131 14 F CA 1.104 59.147 58.000 0.071 0.000 1.457 14 F CB -0.070 38.956 39.000 0.042 0.000 1.095 14 F HN -0.018 nan 8.300 nan 0.000 0.574 15 T N -1.675 112.959 114.554 0.133 0.000 3.040 15 T HA -0.039 4.508 4.350 0.328 0.000 0.252 15 T C 1.849 176.547 174.700 -0.003 0.000 1.064 15 T CA 0.398 62.532 62.100 0.057 0.000 1.110 15 T CB 0.141 69.033 68.868 0.039 0.000 0.921 15 T HN -0.080 nan 8.240 nan 0.000 0.480 16 K N 1.479 121.842 120.400 -0.063 0.000 2.026 16 K HA 0.075 4.591 4.320 0.328 0.000 0.208 16 K C 1.689 178.202 176.600 -0.146 0.000 1.048 16 K CA 1.049 57.212 56.287 -0.207 0.000 0.929 16 K CB -0.441 31.803 32.500 -0.426 0.000 0.713 16 K HN 0.293 nan 8.250 nan 0.000 0.439 17 I N -0.808 119.737 120.570 -0.042 0.000 2.170 17 I HA -0.277 4.090 4.170 0.328 0.000 0.208 17 I C 1.673 177.833 176.117 0.071 0.000 1.047 17 I CA 1.378 62.760 61.300 0.137 0.000 1.354 17 I CB -0.346 37.702 38.000 0.081 0.000 1.139 17 I HN 0.436 nan 8.210 nan 0.000 0.397 18 A N -0.267 122.562 122.820 0.015 0.000 3.436 18 A HA -0.217 4.300 4.320 0.328 0.000 0.280 18 A C 1.551 179.050 177.584 -0.141 0.000 2.214 18 A CA 0.838 52.856 52.037 -0.031 0.000 0.911 18 A CB -2.387 16.590 19.000 -0.038 0.000 1.300 18 A HN 0.704 nan 8.150 nan 0.000 0.567 19 G N -1.922 106.678 108.800 -0.333 0.000 3.192 19 G HA2 0.389 4.545 3.960 0.328 0.000 0.239 19 G HA3 0.389 4.545 3.960 0.328 0.000 0.239 19 G C 0.655 175.182 174.900 -0.622 0.000 1.084 19 G CA 1.017 45.881 45.100 -0.393 0.000 0.784 19 G HN 0.817 nan 8.290 nan 0.000 0.540 20 H N 0.858 119.718 119.070 -0.350 0.000 2.547 20 H HA 0.290 5.040 4.556 0.325 0.000 0.266 20 H C 2.452 177.322 175.328 -0.764 0.000 0.988 20 H CA 0.342 55.946 56.048 -0.740 0.000 1.147 20 H CB -0.101 28.869 29.762 -1.320 0.000 1.365 20 H HN 0.340 nan 8.280 nan 0.000 0.589 21 A N 2.529 125.157 122.820 -0.319 0.000 2.459 21 A HA -0.385 4.132 4.320 0.328 0.000 0.242 21 A C 2.330 179.891 177.584 -0.039 0.000 1.846 21 A CA 2.716 54.696 52.037 -0.094 0.000 1.011 21 A CB -0.828 18.135 19.000 -0.062 0.000 0.686 21 A HN 0.628 nan 8.150 nan 0.000 0.510 22 E N -0.238 119.935 120.200 -0.044 0.000 2.114 22 E HA -0.302 4.245 4.350 0.328 0.000 0.199 22 E C 1.726 178.331 176.600 0.008 0.000 1.008 22 E CA 1.795 58.190 56.400 -0.008 0.000 0.810 22 E CB -0.537 29.147 29.700 -0.027 0.000 0.739 22 E HN 0.818 nan 8.360 nan 0.000 0.456 23 E N 0.708 120.886 120.200 -0.038 0.000 2.051 23 E HA -0.143 4.403 4.350 0.328 0.000 0.192 23 E C 2.071 178.762 176.600 0.152 0.000 0.991 23 E CA 1.412 57.826 56.400 0.022 0.000 0.799 23 E CB -0.409 29.281 29.700 -0.017 0.000 0.748 23 E HN 0.467 nan 8.360 nan 0.000 0.449 24 Y N 0.104 120.375 120.300 -0.049 0.000 2.181 24 Y HA -0.176 4.565 4.550 0.318 0.000 0.288 24 Y C 2.598 178.507 175.900 0.014 0.000 1.146 24 Y CA 0.206 58.261 58.100 -0.074 0.000 1.164 24 Y CB -0.364 38.044 38.460 -0.087 0.000 0.982 24 Y HN 0.192 nan 8.280 nan 0.000 0.515 25 G N 0.195 109.136 108.800 0.235 0.000 2.446 25 G HA2 -0.296 3.861 3.960 0.328 0.000 0.217 25 G HA3 -0.296 3.861 3.960 0.328 0.000 0.217 25 G C 1.861 176.835 174.900 0.124 0.000 1.168 25 G CA 1.055 46.265 45.100 0.184 0.000 0.771 25 G HN 0.447 nan 8.290 nan 0.000 0.551 26 A N 0.515 123.398 122.820 0.105 0.000 1.908 26 A HA -0.097 4.420 4.320 0.328 0.000 0.218 26 A C 2.180 179.803 177.584 0.066 0.000 1.181 26 A CA 2.134 54.221 52.037 0.082 0.000 0.627 26 A CB -0.485 18.562 19.000 0.077 0.000 0.818 26 A HN 0.487 nan 8.150 nan 0.000 0.445 27 E N -0.861 119.384 120.200 0.075 0.000 2.072 27 E HA -0.162 4.385 4.350 0.328 0.000 0.191 27 E C 2.201 178.802 176.600 0.001 0.000 0.985 27 E CA 1.573 58.001 56.400 0.048 0.000 0.801 27 E CB -0.165 29.564 29.700 0.047 0.000 0.750 27 E HN 0.733 nan 8.360 nan 0.000 0.452 28 T N -0.245 114.319 114.554 0.018 0.000 2.788 28 T HA -0.167 4.379 4.350 0.328 0.000 0.268 28 T C 1.946 176.596 174.700 -0.084 0.000 1.044 28 T CA 1.021 63.127 62.100 0.010 0.000 1.139 28 T CB -0.245 68.702 68.868 0.132 0.000 0.867 28 T HN 0.083 nan 8.240 nan 0.000 0.454 29 L N 0.964 122.106 121.223 -0.134 0.000 2.046 29 L HA 0.042 4.579 4.340 0.328 0.000 0.208 29 L C 2.900 179.456 176.870 -0.524 0.000 1.077 29 L CA 1.882 56.480 54.840 -0.404 0.000 0.747 29 L CB -0.562 41.334 42.059 -0.272 0.000 0.896 29 L HN 0.380 nan 8.230 nan 0.000 0.432 30 E N -0.820 119.275 120.200 -0.174 0.000 2.106 30 E HA -0.208 4.338 4.350 0.328 0.000 0.192 30 E C 2.218 178.793 176.600 -0.042 0.000 0.984 30 E CA 0.921 57.309 56.400 -0.020 0.000 0.806 30 E CB 0.006 29.742 29.700 0.060 0.000 0.750 30 E HN 0.471 nan 8.360 nan 0.000 0.458 31 R N -0.043 120.412 120.500 -0.074 0.000 2.235 31 R HA 0.013 4.550 4.340 0.328 0.000 0.213 31 R C 2.219 178.483 176.300 -0.061 0.000 1.059 31 R CA 0.674 56.734 56.100 -0.065 0.000 0.997 31 R CB -0.096 30.167 30.300 -0.062 0.000 0.884 31 R HN 0.206 nan 8.270 nan 0.000 0.462 32 M N -0.121 119.415 119.600 -0.106 0.000 2.248 32 M HA 0.001 4.677 4.480 0.328 0.000 0.265 32 M C 0.923 177.270 176.300 0.079 0.000 1.079 32 M CA 1.511 56.809 55.300 -0.003 0.000 1.150 32 M CB 0.231 32.731 32.600 -0.167 0.000 1.366 32 M HN 0.007 nan 8.290 nan 0.000 0.433 33 F N 0.757 120.738 119.950 0.052 0.000 2.325 33 F HA -0.093 4.654 4.527 0.367 0.000 0.299 33 F C 2.102 177.917 175.800 0.025 0.000 1.090 33 F CA 0.776 58.804 58.000 0.047 0.000 1.392 33 F CB -0.791 38.214 39.000 0.008 0.000 1.053 33 F HN 0.142 nan 8.300 nan 0.000 0.521 34 I N -1.133 119.531 120.570 0.155 0.000 2.585 34 I HA -0.095 4.272 4.170 0.328 0.000 0.254 34 I C 1.954 178.046 176.117 -0.042 0.000 1.129 34 I CA 1.134 62.466 61.300 0.053 0.000 1.455 34 I CB -1.688 36.317 38.000 0.009 0.000 1.111 34 I HN 0.053 nan 8.210 nan 0.000 0.433 35 T N 0.160 114.623 114.554 -0.151 0.000 3.023 35 T HA -0.053 4.494 4.350 0.328 0.000 0.266 35 T C 0.266 174.664 174.700 -0.504 0.000 1.093 35 T CA 1.038 62.890 62.100 -0.414 0.000 1.129 35 T CB -0.180 68.252 68.868 -0.726 0.000 0.899 35 T HN 0.163 nan 8.240 nan 0.000 0.491 36 Y N -0.098 120.243 120.300 0.068 0.000 2.495 36 Y HA 0.349 5.089 4.550 0.317 0.000 0.362 36 Y C -2.133 173.839 175.900 0.120 0.000 0.956 36 Y CA -3.292 54.855 58.100 0.079 0.000 1.127 36 Y CB 0.738 39.238 38.460 0.067 0.000 1.173 36 Y HN 0.051 nan 8.280 nan 0.000 0.639 37 P HA -0.235 nan 4.420 nan 0.000 0.220 37 P C -1.242 176.172 177.300 0.191 0.000 1.155 37 P CA 2.017 65.223 63.100 0.176 0.000 0.880 37 P CB -0.633 31.130 31.700 0.106 0.000 0.790 38 P HA -0.150 nan 4.420 nan 0.000 0.221 38 P C 1.339 178.795 177.300 0.259 0.000 1.145 38 P CA 1.795 64.998 63.100 0.172 0.000 0.795 38 P CB -1.057 30.735 31.700 0.153 0.000 0.775 39 T N -2.793 111.956 114.554 0.325 0.000 2.977 39 T HA -0.095 4.452 4.350 0.328 0.000 0.271 39 T C 1.634 176.661 174.700 0.544 0.000 1.105 39 T CA 1.046 63.411 62.100 0.441 0.000 1.116 39 T CB -0.678 68.421 68.868 0.385 0.000 0.878 39 T HN 0.137 nan 8.240 nan 0.000 0.509 40 K N 1.281 121.876 120.400 0.325 0.000 2.288 40 K HA -0.001 4.515 4.320 0.328 0.000 0.201 40 K C 2.455 179.129 176.600 0.124 0.000 1.048 40 K CA 1.394 57.716 56.287 0.058 0.000 0.956 40 K CB -0.272 32.169 32.500 -0.099 0.000 0.746 40 K HN 0.648 nan 8.250 nan 0.000 0.461 41 T N -1.802 112.830 114.554 0.130 0.000 3.098 41 T HA -0.116 4.431 4.350 0.328 0.000 0.266 41 T C 1.187 175.832 174.700 -0.093 0.000 1.145 41 T CA 0.723 62.813 62.100 -0.016 0.000 1.092 41 T CB -0.352 68.448 68.868 -0.113 0.000 0.908 41 T HN 0.221 nan 8.240 nan 0.000 0.526 42 Y N -0.019 120.295 120.300 0.024 0.000 2.462 42 Y HA 0.427 5.189 4.550 0.353 0.000 0.293 42 Y C 0.221 175.793 175.900 -0.548 0.000 1.195 42 Y CA -0.840 57.135 58.100 -0.210 0.000 1.276 42 Y CB -0.043 38.255 38.460 -0.270 0.000 1.082 42 Y HN 0.200 nan 8.280 nan 0.000 0.514 43 F N 0.080 120.001 119.950 -0.048 0.000 2.619 43 F HA 0.308 4.964 4.527 0.213 0.000 0.382 43 F C -1.916 173.791 175.800 -0.155 0.000 1.466 43 F CA -2.253 55.581 58.000 -0.278 0.000 1.137 43 F CB 0.843 39.572 39.000 -0.452 0.000 1.205 43 F HN -0.109 nan 8.300 nan 0.000 0.525 44 P HA -0.134 nan 4.420 nan 0.000 0.225 44 P C 0.978 178.382 177.300 0.173 0.000 1.156 44 P CA 1.473 64.633 63.100 0.099 0.000 0.787 44 P CB -0.063 31.662 31.700 0.042 0.000 0.802 45 H N -3.601 115.488 119.070 0.031 0.000 2.586 45 H HA 0.285 5.039 4.556 0.329 0.000 0.273 45 H C 0.018 175.532 175.328 0.310 0.000 0.997 45 H CA -0.745 55.376 56.048 0.123 0.000 1.177 45 H CB -0.538 29.291 29.762 0.111 0.000 1.471 45 H HN -0.016 nan 8.280 nan 0.000 0.538 46 F N 1.771 121.638 119.950 -0.138 0.000 2.497 46 F HA 0.269 4.971 4.527 0.291 0.000 0.331 46 F C 0.312 176.061 175.800 -0.085 0.000 1.060 46 F CA -1.966 55.938 58.000 -0.161 0.000 0.989 46 F CB 1.557 40.450 39.000 -0.178 0.000 1.245 46 F HN -0.032 nan 8.300 nan 0.000 0.486 47 D N 2.283 122.731 120.400 0.079 0.000 2.352 47 D HA 0.177 5.014 4.640 0.328 0.000 0.245 47 D C 0.154 176.462 176.300 0.015 0.000 1.224 47 D CA 0.297 54.309 54.000 0.019 0.000 0.879 47 D CB 0.246 41.033 40.800 -0.021 0.000 1.057 47 D HN 0.433 nan 8.370 nan 0.000 0.491 48 L N 2.842 124.068 121.223 0.005 0.000 2.791 48 L HA 0.124 4.661 4.340 0.328 0.000 0.239 48 L C 0.623 177.509 176.870 0.027 0.000 1.203 48 L CA -0.267 54.560 54.840 -0.022 0.000 1.002 48 L CB -0.177 41.776 42.059 -0.178 0.000 1.295 48 L HN 0.298 nan 8.230 nan 0.000 0.504 49 S N -2.237 113.481 115.700 0.030 0.000 2.585 49 S HA 0.201 4.867 4.470 0.328 0.000 0.277 49 S C -0.117 174.527 174.600 0.074 0.000 1.241 49 S CA -0.659 57.571 58.200 0.051 0.000 1.041 49 S CB 1.141 64.355 63.200 0.023 0.000 0.987 49 S HN 0.334 nan 8.310 nan 0.000 0.512 50 H N 1.289 120.376 119.070 0.029 0.000 3.157 50 H HA 0.363 5.112 4.556 0.322 0.000 0.299 50 H C 1.395 176.737 175.328 0.022 0.000 0.961 50 H CA 1.566 57.633 56.048 0.033 0.000 1.428 50 H CB -0.400 29.378 29.762 0.026 0.000 1.459 50 H HN 1.185 nan 8.280 nan 0.000 0.566 51 G N 2.886 111.490 108.800 -0.326 0.000 2.284 51 G HA2 -0.265 3.892 3.960 0.328 0.000 0.201 51 G HA3 -0.265 3.892 3.960 0.328 0.000 0.201 51 G C 0.445 175.253 174.900 -0.154 0.000 0.998 51 G CA 0.159 45.024 45.100 -0.392 0.000 0.651 51 G HN 1.151 nan 8.290 nan 0.000 0.489 52 S N 0.993 116.643 115.700 -0.084 0.000 2.558 52 S HA 0.556 5.223 4.470 0.328 0.000 0.288 52 S C 1.898 176.452 174.600 -0.077 0.000 1.318 52 S CA 0.743 58.901 58.200 -0.069 0.000 1.056 52 S CB 1.458 64.630 63.200 -0.048 0.000 0.853 52 S HN 1.833 nan 8.310 nan 0.000 0.505 53 A N 3.536 126.305 122.820 -0.084 0.000 1.883 53 A HA -0.155 4.362 4.320 0.328 0.000 0.217 53 A C 2.321 179.833 177.584 -0.121 0.000 1.186 53 A CA 1.764 53.751 52.037 -0.084 0.000 0.624 53 A CB -0.900 18.056 19.000 -0.074 0.000 0.822 53 A HN 0.986 nan 8.150 nan 0.000 0.444 54 Q N -0.862 118.818 119.800 -0.200 0.000 2.378 54 Q HA 0.104 4.641 4.340 0.328 0.000 0.205 54 Q C 1.901 177.702 176.000 -0.332 0.000 0.954 54 Q CA 0.827 56.417 55.803 -0.355 0.000 0.901 54 Q CB -0.164 28.135 28.738 -0.731 0.000 0.981 54 Q HN 0.713 nan 8.270 nan 0.000 0.483 55 I N 1.270 121.736 120.570 -0.173 0.000 2.333 55 I HA -0.220 4.147 4.170 0.328 0.000 0.246 55 I C 2.053 178.199 176.117 0.049 0.000 1.106 55 I CA 0.928 62.223 61.300 -0.008 0.000 1.411 55 I CB -0.053 37.983 38.000 0.060 0.000 1.082 55 I HN 0.156 nan 8.210 nan 0.000 0.420 56 K N 0.774 121.178 120.400 0.008 0.000 2.059 56 K HA -0.197 4.319 4.320 0.328 0.000 0.212 56 K C 2.069 178.686 176.600 0.029 0.000 1.050 56 K CA 1.769 58.067 56.287 0.018 0.000 0.927 56 K CB -0.698 31.797 32.500 -0.008 0.000 0.714 56 K HN 0.440 nan 8.250 nan 0.000 0.447 57 G N 0.740 109.541 108.800 0.002 0.000 2.464 57 G HA2 -0.310 3.847 3.960 0.328 0.000 0.214 57 G HA3 -0.310 3.847 3.960 0.328 0.000 0.214 57 G C 1.307 176.247 174.900 0.067 0.000 1.218 57 G CA 1.331 46.438 45.100 0.011 0.000 0.794 57 G HN 0.358 nan 8.290 nan 0.000 0.542 58 H N 0.695 119.780 119.070 0.026 0.000 2.321 58 H HA -0.105 4.517 4.556 0.109 0.000 0.295 58 H C 2.759 178.175 175.328 0.147 0.000 1.102 58 H CA 2.373 58.517 56.048 0.161 0.000 1.266 58 H CB -0.596 29.374 29.762 0.346 0.000 1.363 58 H HN 0.295 nan 8.280 nan 0.000 0.492 59 G N 0.138 109.065 108.800 0.212 0.000 2.503 59 G HA2 -0.404 3.753 3.960 0.328 0.000 0.221 59 G HA3 -0.404 3.753 3.960 0.328 0.000 0.221 59 G C 1.680 176.619 174.900 0.064 0.000 1.131 59 G CA 1.151 46.330 45.100 0.131 0.000 0.756 59 G HN 0.484 nan 8.290 nan 0.000 0.572 60 K N 0.463 120.885 120.400 0.038 0.000 2.057 60 K HA -0.020 4.496 4.320 0.328 0.000 0.206 60 K C 2.492 179.101 176.600 0.015 0.000 1.050 60 K CA 1.171 57.475 56.287 0.029 0.000 0.935 60 K CB -0.169 32.339 32.500 0.014 0.000 0.715 60 K HN 0.222 nan 8.250 nan 0.000 0.439 61 K N 0.351 120.732 120.400 -0.032 0.000 2.057 61 K HA -0.114 4.403 4.320 0.328 0.000 0.207 61 K C 2.059 178.620 176.600 -0.066 0.000 1.049 61 K CA 1.514 57.763 56.287 -0.064 0.000 0.931 61 K CB -0.144 32.278 32.500 -0.130 0.000 0.714 61 K HN -0.006 nan 8.250 nan 0.000 0.440 62 V N 1.177 121.027 119.914 -0.106 0.000 2.233 62 V HA -0.242 4.075 4.120 0.328 0.000 0.247 62 V C 2.312 178.437 176.094 0.052 0.000 1.050 62 V CA 1.728 64.022 62.300 -0.012 0.000 1.010 62 V CB -0.417 31.434 31.823 0.048 0.000 0.637 62 V HN 0.087 nan 8.190 nan 0.000 0.444 63 V N -0.036 119.934 119.914 0.093 0.000 2.548 63 V HA -0.158 4.159 4.120 0.328 0.000 0.249 63 V C 2.637 178.843 176.094 0.187 0.000 1.055 63 V CA 1.424 63.832 62.300 0.179 0.000 1.065 63 V CB -1.045 30.921 31.823 0.239 0.000 0.681 63 V HN 0.543 nan 8.190 nan 0.000 0.462 64 A N 0.766 123.655 122.820 0.115 0.000 1.859 64 A HA -0.298 4.219 4.320 0.328 0.000 0.218 64 A C 2.480 180.112 177.584 0.079 0.000 1.209 64 A CA 2.758 54.846 52.037 0.085 0.000 0.639 64 A CB -1.172 17.855 19.000 0.045 0.000 0.835 64 A HN 0.614 nan 8.150 nan 0.000 0.450 65 A N -1.391 121.465 122.820 0.061 0.000 1.948 65 A HA -0.082 4.434 4.320 0.328 0.000 0.220 65 A C 2.114 179.730 177.584 0.054 0.000 1.177 65 A CA 1.905 53.972 52.037 0.050 0.000 0.636 65 A CB -0.558 18.468 19.000 0.044 0.000 0.815 65 A HN 0.524 nan 8.150 nan 0.000 0.449 66 L N -0.518 120.761 121.223 0.094 0.000 2.093 66 L HA -0.057 4.480 4.340 0.328 0.000 0.208 66 L C 2.094 179.042 176.870 0.130 0.000 1.085 66 L CA 1.779 56.706 54.840 0.144 0.000 0.755 66 L CB -0.467 41.741 42.059 0.248 0.000 0.904 66 L HN 0.608 nan 8.230 nan 0.000 0.435 67 I N -2.960 117.710 120.570 0.165 0.000 3.564 67 I HA -0.014 4.352 4.170 0.328 0.000 0.294 67 I C 1.698 177.784 176.117 -0.053 0.000 1.289 67 I CA 1.028 62.381 61.300 0.088 0.000 1.325 67 I CB -0.451 37.684 38.000 0.226 0.000 1.039 67 I HN 0.208 nan 8.210 nan 0.000 0.474 68 E N 0.550 120.732 120.200 -0.030 0.000 2.476 68 E HA 0.275 4.822 4.350 0.328 0.000 0.199 68 E C 1.597 178.129 176.600 -0.113 0.000 1.021 68 E CA 0.594 56.954 56.400 -0.066 0.000 0.907 68 E CB 0.538 30.242 29.700 0.007 0.000 0.974 68 E HN 0.646 nan 8.360 nan 0.000 0.489 69 A N -0.193 122.585 122.820 -0.070 0.000 2.469 69 A HA 0.435 4.952 4.320 0.328 0.000 0.245 69 A C 1.712 179.243 177.584 -0.089 0.000 1.221 69 A CA 0.549 52.586 52.037 -0.000 0.000 0.946 69 A CB 0.430 19.477 19.000 0.079 0.000 1.049 69 A HN 0.163 nan 8.150 nan 0.000 0.529 70 A N 0.431 123.098 122.820 -0.255 0.000 2.081 70 A HA 0.015 4.532 4.320 0.328 0.000 0.214 70 A C 1.429 178.806 177.584 -0.344 0.000 1.158 70 A CA 1.081 52.829 52.037 -0.481 0.000 0.724 70 A CB -0.573 17.887 19.000 -0.900 0.000 0.826 70 A HN 0.596 nan 8.150 nan 0.000 0.463 71 N N -0.929 117.554 118.700 -0.361 0.000 2.521 71 N HA -0.017 4.919 4.740 0.328 0.000 0.188 71 N C -0.189 174.946 175.510 -0.624 0.000 1.146 71 N CA 0.398 53.169 53.050 -0.465 0.000 0.893 71 N CB -0.055 38.111 38.487 -0.536 0.000 0.975 71 N HN 0.713 nan 8.380 nan 0.000 0.451 72 H N -0.987 118.046 119.070 -0.062 0.000 3.043 72 H HA 0.209 4.961 4.556 0.327 0.000 0.244 72 H C 0.967 176.270 175.328 -0.041 0.000 1.199 72 H CA -0.413 55.610 56.048 -0.042 0.000 0.956 72 H CB 0.584 30.332 29.762 -0.024 0.000 2.305 72 H HN 0.061 nan 8.280 nan 0.000 0.665 73 I N 1.213 121.770 120.570 -0.022 0.000 2.285 73 I HA -0.366 4.000 4.170 0.328 0.000 0.254 73 I C 1.343 177.464 176.117 0.007 0.000 1.093 73 I CA 1.665 62.934 61.300 -0.052 0.000 1.368 73 I CB -0.161 37.738 38.000 -0.168 0.000 1.054 73 I HN 0.520 nan 8.210 nan 0.000 0.435 74 D N 0.073 120.488 120.400 0.024 0.000 2.097 74 D HA -0.172 4.665 4.640 0.328 0.000 0.195 74 D C 0.964 177.287 176.300 0.037 0.000 0.989 74 D CA 1.490 55.509 54.000 0.031 0.000 0.827 74 D CB -0.159 40.657 40.800 0.026 0.000 0.966 74 D HN 0.363 nan 8.370 nan 0.000 0.456 75 D N -0.465 119.972 120.400 0.061 0.000 2.656 75 D HA 0.152 4.989 4.640 0.328 0.000 0.303 75 D C 1.500 177.831 176.300 0.052 0.000 1.199 75 D CA -0.218 53.802 54.000 0.033 0.000 0.797 75 D CB 0.072 40.866 40.800 -0.009 0.000 1.170 75 D HN -0.138 nan 8.370 nan 0.000 0.509 76 I N 0.723 121.334 120.570 0.067 0.000 2.181 76 I HA -0.337 4.030 4.170 0.328 0.000 0.247 76 I C 2.143 178.275 176.117 0.024 0.000 1.081 76 I CA 1.543 62.882 61.300 0.064 0.000 1.340 76 I CB -0.561 37.481 38.000 0.070 0.000 1.036 76 I HN 0.349 nan 8.210 nan 0.000 0.417 77 A N 0.242 123.064 122.820 0.004 0.000 2.119 77 A HA 0.064 4.581 4.320 0.328 0.000 0.217 77 A C 2.276 179.849 177.584 -0.017 0.000 1.153 77 A CA 1.606 53.631 52.037 -0.019 0.000 0.692 77 A CB -0.680 18.306 19.000 -0.023 0.000 0.799 77 A HN 0.515 nan 8.150 nan 0.000 0.458 78 G N -2.129 106.666 108.800 -0.008 0.000 2.780 78 G HA2 0.084 4.241 3.960 0.328 0.000 0.198 78 G HA3 0.084 4.241 3.960 0.328 0.000 0.198 78 G C 1.272 176.169 174.900 -0.006 0.000 1.067 78 G CA 0.963 46.052 45.100 -0.017 0.000 0.765 78 G HN 0.333 nan 8.290 nan 0.000 0.581 79 T N 1.466 116.032 114.554 0.020 0.000 2.996 79 T HA 0.035 4.582 4.350 0.328 0.000 0.271 79 T C 1.720 176.452 174.700 0.053 0.000 1.126 79 T CA 0.774 62.919 62.100 0.074 0.000 1.103 79 T CB -0.018 68.959 68.868 0.183 0.000 0.870 79 T HN 0.140 nan 8.240 nan 0.000 0.528 80 L N 0.025 121.262 121.223 0.023 0.000 3.174 80 L HA 0.142 4.679 4.340 0.328 0.000 0.283 80 L C 2.374 179.245 176.870 0.001 0.000 1.187 80 L CA 0.251 55.097 54.840 0.012 0.000 1.018 80 L CB -0.005 42.046 42.059 -0.013 0.000 1.433 80 L HN 0.240 nan 8.230 nan 0.000 0.593 81 S N 0.659 116.355 115.700 -0.005 0.000 2.378 81 S HA -0.360 4.307 4.470 0.328 0.000 0.229 81 S C 1.848 176.453 174.600 0.007 0.000 1.052 81 S CA 1.973 60.167 58.200 -0.010 0.000 1.084 81 S CB -0.376 62.820 63.200 -0.007 0.000 0.950 81 S HN 0.361 nan 8.310 nan 0.000 0.440 82 K N 0.742 121.155 120.400 0.021 0.000 2.127 82 K HA -0.067 4.450 4.320 0.328 0.000 0.208 82 K C 2.085 178.719 176.600 0.057 0.000 1.047 82 K CA 1.855 58.163 56.287 0.036 0.000 0.927 82 K CB -0.373 32.150 32.500 0.038 0.000 0.716 82 K HN 0.514 nan 8.250 nan 0.000 0.450 83 L N -0.161 121.107 121.223 0.076 0.000 2.270 83 L HA -0.073 4.464 4.340 0.328 0.000 0.210 83 L C 2.183 179.176 176.870 0.204 0.000 1.104 83 L CA 0.465 55.404 54.840 0.164 0.000 0.804 83 L CB -0.168 42.015 42.059 0.206 0.000 0.937 83 L HN 0.123 nan 8.230 nan 0.000 0.450 84 S N 0.044 115.774 115.700 0.050 0.000 2.365 84 S HA -0.296 4.370 4.470 0.328 0.000 0.225 84 S C 1.508 176.055 174.600 -0.089 0.000 1.039 84 S CA 1.924 60.086 58.200 -0.064 0.000 1.033 84 S CB -0.539 62.567 63.200 -0.157 0.000 0.887 84 S HN 0.435 nan 8.310 nan 0.000 0.447 85 D N 1.045 121.438 120.400 -0.012 0.000 2.106 85 D HA -0.125 4.712 4.640 0.328 0.000 0.191 85 D C 1.889 178.205 176.300 0.026 0.000 0.997 85 D CA 1.008 55.034 54.000 0.043 0.000 0.834 85 D CB -0.306 40.550 40.800 0.094 0.000 0.956 85 D HN 0.179 nan 8.370 nan 0.000 0.448 86 L N 0.188 121.424 121.223 0.023 0.000 1.978 86 L HA -0.237 4.300 4.340 0.328 0.000 0.218 86 L C 1.912 178.735 176.870 -0.079 0.000 1.075 86 L CA 2.109 56.919 54.840 -0.051 0.000 0.767 86 L CB -1.029 40.948 42.059 -0.136 0.000 0.890 86 L HN 0.244 nan 8.230 nan 0.000 0.434 87 H N -1.244 117.827 119.070 0.002 0.000 2.343 87 H HA 0.145 4.871 4.556 0.283 0.000 0.303 87 H C 2.060 177.400 175.328 0.019 0.000 1.068 87 H CA 1.366 57.447 56.048 0.054 0.000 1.359 87 H CB -0.283 29.568 29.762 0.148 0.000 1.402 87 H HN 0.484 nan 8.280 nan 0.000 0.515 88 A N 0.069 122.828 122.820 -0.102 0.000 1.929 88 A HA -0.134 4.383 4.320 0.328 0.000 0.216 88 A C 1.472 178.876 177.584 -0.300 0.000 1.176 88 A CA 1.625 53.319 52.037 -0.571 0.000 0.628 88 A CB -0.095 18.145 19.000 -1.267 0.000 0.816 88 A HN 0.410 nan 8.150 nan 0.000 0.444 89 H N -1.645 117.409 119.070 -0.026 0.000 2.501 89 H HA 0.195 4.951 4.556 0.332 0.000 0.281 89 H C 1.761 177.113 175.328 0.039 0.000 0.988 89 H CA 1.154 57.214 56.048 0.020 0.000 1.232 89 H CB -0.011 29.743 29.762 -0.013 0.000 1.455 89 H HN 0.267 nan 8.280 nan 0.000 0.501 90 K N 0.687 121.165 120.400 0.130 0.000 1.995 90 K HA 0.039 4.556 4.320 0.328 0.000 0.207 90 K C 1.973 178.608 176.600 0.059 0.000 1.041 90 K CA 0.431 56.757 56.287 0.066 0.000 0.942 90 K CB -0.484 32.024 32.500 0.013 0.000 0.731 90 K HN -0.006 nan 8.250 nan 0.000 0.439 91 L N 1.519 122.769 121.223 0.044 0.000 2.376 91 L HA 0.041 4.578 4.340 0.328 0.000 0.219 91 L C -0.101 176.874 176.870 0.175 0.000 1.133 91 L CA 1.042 55.923 54.840 0.068 0.000 0.816 91 L CB -0.945 41.136 42.059 0.035 0.000 0.933 91 L HN 0.355 nan 8.230 nan 0.000 0.449 92 R N -1.105 119.529 120.500 0.223 0.000 3.322 92 R HA -0.159 4.377 4.340 0.328 0.000 0.253 92 R C 0.044 176.581 176.300 0.394 0.000 0.987 92 R CA -0.045 56.255 56.100 0.334 0.000 0.666 92 R CB -2.823 27.628 30.300 0.252 0.000 1.072 92 R HN 0.083 nan 8.270 nan 0.000 0.447 93 V N 1.654 121.809 119.914 0.401 0.000 2.557 93 V HA -0.069 4.247 4.120 0.328 0.000 0.301 93 V C 1.259 177.572 176.094 0.365 0.000 1.026 93 V CA 0.369 62.858 62.300 0.316 0.000 1.137 93 V CB 0.743 32.680 31.823 0.190 0.000 0.917 93 V HN 0.211 nan 8.190 nan 0.000 0.484 94 D N 6.834 127.387 120.400 0.254 0.000 2.425 94 D HA 0.109 4.946 4.640 0.328 0.000 0.247 94 D C -1.531 174.915 176.300 0.244 0.000 1.147 94 D CA -1.744 52.367 54.000 0.185 0.000 0.879 94 D CB 1.899 42.789 40.800 0.149 0.000 1.179 94 D HN 0.257 nan 8.370 nan 0.000 0.456 95 P HA -0.128 nan 4.420 nan 0.000 0.221 95 P C 1.521 178.988 177.300 0.278 0.000 1.145 95 P CA 0.315 63.602 63.100 0.313 0.000 0.795 95 P CB 0.372 32.133 31.700 0.101 0.000 0.775 96 V N -0.017 119.975 119.914 0.129 0.000 2.568 96 V HA -0.227 4.090 4.120 0.328 0.000 0.253 96 V C 1.951 178.045 176.094 0.001 0.000 1.072 96 V CA 1.735 64.066 62.300 0.053 0.000 1.084 96 V CB -1.042 30.791 31.823 0.015 0.000 0.676 96 V HN 0.187 nan 8.190 nan 0.000 0.469 97 N N -0.527 118.163 118.700 -0.015 0.000 2.396 97 N HA -0.055 4.882 4.740 0.328 0.000 0.180 97 N C 1.539 176.864 175.510 -0.308 0.000 1.028 97 N CA 1.138 54.061 53.050 -0.211 0.000 0.893 97 N CB -0.255 38.023 38.487 -0.347 0.000 0.967 97 N HN 0.515 nan 8.380 nan 0.000 0.440 98 F N 1.635 121.519 119.950 -0.110 0.000 2.163 98 F HA 0.007 4.770 4.527 0.394 0.000 0.297 98 F C 2.120 177.859 175.800 -0.102 0.000 1.094 98 F CA 0.802 58.735 58.000 -0.111 0.000 1.290 98 F CB -0.052 38.880 39.000 -0.113 0.000 1.017 98 F HN -0.046 nan 8.300 nan 0.000 0.483 99 K N 0.021 120.480 120.400 0.099 0.000 2.103 99 K HA -0.166 4.350 4.320 0.328 0.000 0.207 99 K C 1.821 178.382 176.600 -0.065 0.000 1.048 99 K CA 1.124 57.422 56.287 0.018 0.000 0.930 99 K CB -0.521 31.986 32.500 0.011 0.000 0.716 99 K HN 0.147 nan 8.250 nan 0.000 0.444 100 L N 1.421 122.527 121.223 -0.195 0.000 1.989 100 L HA -0.164 4.373 4.340 0.328 0.000 0.211 100 L C 2.345 179.156 176.870 -0.097 0.000 1.071 100 L CA 1.476 56.121 54.840 -0.325 0.000 0.749 100 L CB -1.298 40.298 42.059 -0.772 0.000 0.890 100 L HN 0.211 nan 8.230 nan 0.000 0.431 101 L N -0.624 120.534 121.223 -0.109 0.000 2.046 101 L HA -0.142 4.395 4.340 0.328 0.000 0.208 101 L C 2.357 179.239 176.870 0.021 0.000 1.077 101 L CA 1.553 56.359 54.840 -0.057 0.000 0.747 101 L CB -0.682 41.293 42.059 -0.139 0.000 0.896 101 L HN 0.386 nan 8.230 nan 0.000 0.432 102 G N -1.365 107.440 108.800 0.009 0.000 2.442 102 G HA2 -0.302 3.855 3.960 0.328 0.000 0.219 102 G HA3 -0.302 3.855 3.960 0.328 0.000 0.219 102 G C 1.482 176.461 174.900 0.131 0.000 1.141 102 G CA 0.583 45.714 45.100 0.052 0.000 0.763 102 G HN 0.444 nan 8.290 nan 0.000 0.554 103 Q N -0.722 119.142 119.800 0.108 0.000 2.269 103 Q HA -0.035 4.502 4.340 0.328 0.000 0.201 103 Q C 2.469 178.546 176.000 0.128 0.000 0.946 103 Q CA 0.661 56.541 55.803 0.127 0.000 0.877 103 Q CB -0.125 28.697 28.738 0.139 0.000 0.963 103 Q HN 0.500 nan 8.270 nan 0.000 0.472 104 C N -0.078 119.306 119.300 0.140 0.000 2.446 104 C HA -0.066 4.590 4.460 0.328 0.000 0.279 104 C C 2.252 177.293 174.990 0.086 0.000 1.366 104 C CA 0.167 59.242 59.018 0.096 0.000 1.763 104 C CB -1.076 26.717 27.740 0.088 0.000 1.929 104 C HN 0.593 nan 8.230 nan 0.000 0.509 105 F N 0.355 120.287 119.950 -0.029 0.000 2.615 105 F HA 0.147 4.865 4.527 0.319 0.000 0.297 105 F C 1.783 177.541 175.800 -0.070 0.000 1.124 105 F CA 0.824 58.795 58.000 -0.048 0.000 1.451 105 F CB -0.145 38.845 39.000 -0.016 0.000 1.103 105 F HN 0.069 nan 8.300 nan 0.000 0.569 106 L N -0.478 120.808 121.223 0.106 0.000 2.044 106 L HA -0.141 4.396 4.340 0.328 0.000 0.205 106 L C 2.425 179.176 176.870 -0.199 0.000 1.075 106 L CA 0.748 55.544 54.840 -0.072 0.000 0.747 106 L CB -0.797 41.214 42.059 -0.080 0.000 0.903 106 L HN -0.030 nan 8.230 nan 0.000 0.435 107 V N -0.410 119.430 119.914 -0.123 0.000 2.278 107 V HA -0.339 3.978 4.120 0.328 0.000 0.251 107 V C 2.452 178.419 176.094 -0.210 0.000 1.062 107 V CA 1.994 64.211 62.300 -0.138 0.000 1.038 107 V CB -0.539 31.230 31.823 -0.088 0.000 0.646 107 V HN 0.212 nan 8.190 nan 0.000 0.447 108 V N -0.527 119.229 119.914 -0.264 0.000 2.255 108 V HA -0.269 4.048 4.120 0.328 0.000 0.247 108 V C 2.411 178.231 176.094 -0.458 0.000 1.051 108 V CA 2.198 64.289 62.300 -0.348 0.000 1.018 108 V CB -0.562 30.992 31.823 -0.448 0.000 0.641 108 V HN 0.418 nan 8.190 nan 0.000 0.445 109 V N 0.119 119.684 119.914 -0.583 0.000 2.392 109 V HA -0.296 4.021 4.120 0.328 0.000 0.249 109 V C 2.592 178.518 176.094 -0.281 0.000 1.059 109 V CA 2.142 64.168 62.300 -0.457 0.000 1.051 109 V CB -0.997 30.562 31.823 -0.439 0.000 0.658 109 V HN 0.591 nan 8.190 nan 0.000 0.455 110 A N -0.701 121.963 122.820 -0.261 0.000 1.970 110 A HA -0.053 4.463 4.320 0.328 0.000 0.216 110 A C 2.139 179.589 177.584 -0.223 0.000 1.170 110 A CA 1.280 53.201 52.037 -0.194 0.000 0.645 110 A CB -0.398 18.503 19.000 -0.164 0.000 0.816 110 A HN 0.490 nan 8.150 nan 0.000 0.447 111 I N -1.170 119.229 120.570 -0.285 0.000 2.252 111 I HA -0.226 4.141 4.170 0.328 0.000 0.245 111 I C 1.779 177.553 176.117 -0.573 0.000 1.102 111 I CA 1.316 62.379 61.300 -0.395 0.000 1.385 111 I CB -0.166 37.570 38.000 -0.440 0.000 1.064 111 I HN 0.404 nan 8.210 nan 0.000 0.414 112 H N -1.141 117.642 119.070 -0.479 0.000 2.586 112 H HA 0.210 4.964 4.556 0.329 0.000 0.273 112 H C -0.509 174.307 175.328 -0.855 0.000 0.997 112 H CA 0.306 55.939 56.048 -0.692 0.000 1.177 112 H CB 0.285 29.465 29.762 -0.970 0.000 1.471 112 H HN 0.208 nan 8.280 nan 0.000 0.538 113 H N -2.112 116.905 119.070 -0.088 0.000 3.383 113 H HA 0.082 4.833 4.556 0.325 0.000 0.204 113 H C -2.329 172.957 175.328 -0.070 0.000 1.262 113 H CA -1.123 54.891 56.048 -0.057 0.000 1.350 113 H CB 0.526 30.263 29.762 -0.041 0.000 2.400 113 H HN 0.279 nan 8.280 nan 0.000 0.547 114 P HA -0.081 nan 4.420 nan 0.000 0.213 114 P C 1.796 179.099 177.300 0.005 0.000 1.170 114 P CA 2.118 65.203 63.100 -0.025 0.000 0.889 114 P CB 0.301 31.968 31.700 -0.054 0.000 0.782 115 A N 0.536 123.363 122.820 0.012 0.000 1.913 115 A HA -0.370 4.147 4.320 0.328 0.000 0.236 115 A C 2.386 179.988 177.584 0.031 0.000 1.760 115 A CA 3.573 55.623 52.037 0.023 0.000 0.740 115 A CB -1.926 17.092 19.000 0.029 0.000 0.847 115 A HN 0.284 nan 8.150 nan 0.000 0.508 116 A N -2.097 120.750 122.820 0.046 0.000 2.066 116 A HA 0.300 4.817 4.320 0.328 0.000 0.218 116 A C 1.278 178.884 177.584 0.037 0.000 1.157 116 A CA 1.194 53.252 52.037 0.035 0.000 0.670 116 A CB -0.251 18.762 19.000 0.021 0.000 0.804 116 A HN 0.852 nan 8.150 nan 0.000 0.453 117 L N 2.567 123.809 121.223 0.033 0.000 2.422 117 L HA 0.246 4.783 4.340 0.328 0.000 0.256 117 L C 0.538 177.447 176.870 0.064 0.000 1.202 117 L CA 0.115 54.975 54.840 0.034 0.000 1.119 117 L CB -0.317 41.731 42.059 -0.018 0.000 1.383 117 L HN 0.330 nan 8.230 nan 0.000 0.411 118 T N 0.614 115.214 114.554 0.076 0.000 2.899 118 T HA 0.421 4.968 4.350 0.328 0.000 0.284 118 T C -1.713 173.054 174.700 0.112 0.000 1.004 118 T CA -1.743 60.402 62.100 0.076 0.000 1.043 118 T CB 1.023 69.923 68.868 0.053 0.000 1.013 118 T HN 0.157 nan 8.240 nan 0.000 0.518 119 P HA -0.200 nan 4.420 nan 0.000 0.216 119 P C 1.546 178.880 177.300 0.055 0.000 1.167 119 P CA 1.351 64.490 63.100 0.065 0.000 0.914 119 P CB 0.089 31.802 31.700 0.023 0.000 0.793 120 E N -0.691 119.537 120.200 0.046 0.000 2.033 120 E HA -0.180 4.367 4.350 0.328 0.000 0.199 120 E C 1.962 178.609 176.600 0.079 0.000 1.011 120 E CA 1.579 58.006 56.400 0.045 0.000 0.815 120 E CB -0.626 29.096 29.700 0.037 0.000 0.755 120 E HN -0.095 nan 8.360 nan 0.000 0.451 121 V N 1.183 121.152 119.914 0.092 0.000 2.370 121 V HA -0.301 4.015 4.120 0.328 0.000 0.252 121 V C 2.365 178.569 176.094 0.183 0.000 1.068 121 V CA 2.252 64.620 62.300 0.114 0.000 1.061 121 V CB -0.789 31.093 31.823 0.097 0.000 0.656 121 V HN 0.413 nan 8.190 nan 0.000 0.455 122 H N 0.948 120.058 119.070 0.066 0.000 2.307 122 H HA -0.044 4.710 4.556 0.330 0.000 0.303 122 H C 2.252 177.633 175.328 0.088 0.000 1.073 122 H CA 1.822 57.916 56.048 0.077 0.000 1.338 122 H CB -0.624 29.171 29.762 0.056 0.000 1.389 122 H HN 0.300 nan 8.280 nan 0.000 0.503 123 A N 0.201 123.078 122.820 0.095 0.000 1.929 123 A HA -0.275 4.242 4.320 0.328 0.000 0.221 123 A C 2.763 180.429 177.584 0.137 0.000 1.211 123 A CA 2.697 54.770 52.037 0.059 0.000 0.657 123 A CB -1.116 17.887 19.000 0.006 0.000 0.827 123 A HN 0.555 nan 8.150 nan 0.000 0.462 124 S N -0.691 115.099 115.700 0.150 0.000 2.357 124 S HA 0.009 4.676 4.470 0.328 0.000 0.221 124 S C 1.824 176.552 174.600 0.213 0.000 1.031 124 S CA 0.983 59.267 58.200 0.140 0.000 0.982 124 S CB -0.457 62.802 63.200 0.098 0.000 0.853 124 S HN 0.492 nan 8.310 nan 0.000 0.458 125 L N 1.913 123.298 121.223 0.271 0.000 2.064 125 L HA -0.259 4.278 4.340 0.328 0.000 0.216 125 L C 2.560 179.646 176.870 0.361 0.000 1.077 125 L CA 1.868 56.940 54.840 0.387 0.000 0.766 125 L CB -0.565 41.714 42.059 0.367 0.000 0.890 125 L HN 0.455 nan 8.230 nan 0.000 0.435 126 D N 0.123 120.703 120.400 0.301 0.000 2.097 126 D HA -0.205 4.632 4.640 0.328 0.000 0.197 126 D C 1.971 178.380 176.300 0.183 0.000 0.984 126 D CA 1.390 55.535 54.000 0.241 0.000 0.826 126 D CB 0.101 41.037 40.800 0.226 0.000 0.973 126 D HN 0.333 nan 8.370 nan 0.000 0.460 127 K N -0.267 120.236 120.400 0.171 0.000 2.032 127 K HA -0.178 4.339 4.320 0.328 0.000 0.209 127 K C 2.243 178.948 176.600 0.174 0.000 1.048 127 K CA 0.966 57.334 56.287 0.134 0.000 0.927 127 K CB -0.541 32.026 32.500 0.113 0.000 0.712 127 K HN 0.143 nan 8.250 nan 0.000 0.441 128 F N 2.303 122.286 119.950 0.054 0.000 2.063 128 F HA -0.279 4.452 4.527 0.339 0.000 0.298 128 F C 1.963 177.772 175.800 0.015 0.000 1.105 128 F CA 1.424 59.445 58.000 0.034 0.000 1.215 128 F CB -0.579 38.467 39.000 0.076 0.000 0.972 128 F HN -0.105 nan 8.300 nan 0.000 0.483 129 L N -0.178 120.987 121.223 -0.096 0.000 2.017 129 L HA -0.215 4.322 4.340 0.328 0.000 0.208 129 L C 2.939 179.721 176.870 -0.146 0.000 1.073 129 L CA 1.714 56.421 54.840 -0.222 0.000 0.745 129 L CB -1.772 40.278 42.059 -0.015 0.000 0.894 129 L HN 0.479 nan 8.230 nan 0.000 0.432 130 C N -0.913 118.363 119.300 -0.040 0.000 2.385 130 C HA -0.291 4.366 4.460 0.328 0.000 0.275 130 C C 2.983 177.918 174.990 -0.092 0.000 1.207 130 C CA 1.069 60.063 59.018 -0.039 0.000 1.760 130 C CB -1.131 26.613 27.740 0.007 0.000 2.051 130 C HN 0.627 nan 8.230 nan 0.000 0.467 131 A N -0.369 122.400 122.820 -0.085 0.000 1.841 131 A HA -0.034 4.483 4.320 0.328 0.000 0.214 131 A C 2.242 179.734 177.584 -0.153 0.000 1.195 131 A CA 2.327 54.316 52.037 -0.080 0.000 0.611 131 A CB -1.079 17.917 19.000 -0.007 0.000 0.835 131 A HN 0.459 nan 8.150 nan 0.000 0.443 132 V N 0.284 120.058 119.914 -0.233 0.000 2.232 132 V HA -0.380 3.937 4.120 0.328 0.000 0.254 132 V C 2.802 178.730 176.094 -0.277 0.000 1.058 132 V CA 2.502 64.635 62.300 -0.278 0.000 1.048 132 V CB -1.973 29.598 31.823 -0.419 0.000 0.668 132 V HN 0.637 nan 8.190 nan 0.000 0.462 133 G N -0.265 108.378 108.800 -0.261 0.000 2.631 133 G HA2 -0.352 3.805 3.960 0.328 0.000 0.219 133 G HA3 -0.352 3.805 3.960 0.328 0.000 0.219 133 G C 1.582 176.148 174.900 -0.556 0.000 1.214 133 G CA 2.497 47.314 45.100 -0.472 0.000 0.785 133 G HN 0.569 nan 8.290 nan 0.000 0.596 134 T N 1.130 115.494 114.554 -0.316 0.000 2.564 134 T HA -0.276 4.271 4.350 0.328 0.000 0.264 134 T C 2.367 176.916 174.700 -0.251 0.000 1.100 134 T CA 2.332 64.293 62.100 -0.231 0.000 1.171 134 T CB -0.999 67.786 68.868 -0.139 0.000 0.863 134 T HN 0.099 nan 8.240 nan 0.000 0.430 135 V N 1.635 121.419 119.914 -0.217 0.000 2.250 135 V HA -0.186 4.130 4.120 0.328 0.000 0.250 135 V C 2.558 178.495 176.094 -0.261 0.000 1.060 135 V CA 1.787 63.969 62.300 -0.196 0.000 1.030 135 V CB -0.949 30.791 31.823 -0.138 0.000 0.643 135 V HN 0.323 nan 8.190 nan 0.000 0.445 136 L N 0.652 121.662 121.223 -0.354 0.000 2.353 136 L HA -0.102 4.435 4.340 0.328 0.000 0.220 136 L C 2.042 178.608 176.870 -0.508 0.000 1.133 136 L CA 2.005 56.602 54.840 -0.404 0.000 0.798 136 L CB -0.817 40.984 42.059 -0.431 0.000 0.922 136 L HN 0.583 nan 8.230 nan 0.000 0.445 137 T N -4.598 109.633 114.554 -0.538 0.000 3.134 137 T HA 0.337 4.884 4.350 0.328 0.000 0.260 137 T C 1.620 176.088 174.700 -0.388 0.000 1.027 137 T CA 0.340 62.181 62.100 -0.431 0.000 0.913 137 T CB 0.336 69.042 68.868 -0.271 0.000 1.046 137 T HN 0.167 nan 8.240 nan 0.000 0.553 138 A N 2.458 125.066 122.820 -0.353 0.000 2.014 138 A HA 0.029 4.546 4.320 0.328 0.000 0.218 138 A C 2.012 179.478 177.584 -0.196 0.000 1.163 138 A CA 0.577 52.486 52.037 -0.213 0.000 0.652 138 A CB -0.205 18.700 19.000 -0.158 0.000 0.808 138 A HN 0.298 nan 8.150 nan 0.000 0.449 139 K N -0.565 119.612 120.400 -0.372 0.000 2.589 139 K HA 0.073 4.590 4.320 0.328 0.000 0.204 139 K C 0.001 176.541 176.600 -0.100 0.000 1.029 139 K CA 0.300 56.456 56.287 -0.218 0.000 1.177 139 K CB -0.208 32.187 32.500 -0.175 0.000 0.902 139 K HN 0.651 nan 8.250 nan 0.000 0.501 140 Y N 0.436 120.705 120.300 -0.052 0.000 2.535 140 Y HA 0.148 4.892 4.550 0.323 0.000 0.264 140 Y C 0.626 176.516 175.900 -0.016 0.000 1.087 140 Y CA -0.428 57.661 58.100 -0.019 0.000 1.285 140 Y CB 0.517 38.947 38.460 -0.050 0.000 1.200 140 Y HN -0.005 nan 8.280 nan 0.000 0.514 141 R N 0.000 120.563 120.500 0.105 0.000 2.786 141 R HA 0.000 4.537 4.340 0.328 0.000 0.208 141 R CA 0.000 56.130 56.100 0.049 0.000 0.921 141 R CB 0.000 30.319 30.300 0.032 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535