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 1slt_1_A DATA FIRST_RESID 2 DATA SEQUENCE CGLVASNLNL KPGEXLRVRG EVAADAKSFL LNLGKDDNNL CLHFNPRFNA DATA SEQUENCE HGDVNTIVCN SKDAGAWGAE QRESAFPFQP GSVVEVXISF NQTDLTIKLP DATA SEQUENCE DGYEFKFPNR LNLEAINYLS AGGDFKIKXV AFE 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 C HA 0.000 nan 4.460 nan 0.000 0.325 2 C C 0.000 175.030 174.990 0.067 0.000 1.270 2 C CA 0.000 59.064 59.018 0.077 0.000 1.963 2 C CB 0.000 27.797 27.740 0.094 0.000 2.134 3 G N 0.311 109.160 108.800 0.081 0.000 2.583 3 G HA2 0.614 4.574 3.960 0.000 0.000 0.280 3 G HA3 0.614 4.574 3.960 0.000 0.000 0.280 3 G C -0.223 174.704 174.900 0.044 0.000 1.376 3 G CA 0.102 45.240 45.100 0.063 0.000 1.043 3 G HN 1.172 nan 8.290 nan 0.000 0.538 4 L N -0.430 120.809 121.223 0.026 0.000 2.593 4 L HA 0.223 4.563 4.340 0.000 0.000 0.287 4 L C -0.125 176.734 176.870 -0.018 0.000 1.243 4 L CA 0.621 55.463 54.840 0.003 0.000 0.890 4 L CB 0.572 42.628 42.059 -0.005 0.000 1.134 4 L HN 0.102 nan 8.230 nan 0.000 0.502 5 V N 5.273 125.164 119.914 -0.038 0.000 2.444 5 V HA 0.785 4.905 4.120 0.000 0.000 0.294 5 V C -0.005 176.020 176.094 -0.116 0.000 1.022 5 V CA -0.270 61.965 62.300 -0.108 0.000 0.850 5 V CB 1.171 32.977 31.823 -0.027 0.000 0.992 5 V HN 0.979 nan 8.190 nan 0.000 0.426 6 A N 3.961 126.662 122.820 -0.199 0.000 2.343 6 A HA 0.958 5.278 4.320 0.000 0.000 0.316 6 A C -0.037 177.487 177.584 -0.100 0.000 1.104 6 A CA -0.299 51.683 52.037 -0.092 0.000 0.768 6 A CB 1.651 20.635 19.000 -0.026 0.000 1.213 6 A HN 1.007 nan 8.150 nan 0.000 0.456 7 S N 1.196 116.899 115.700 0.006 0.000 2.811 7 S HA 0.694 5.164 4.470 0.000 0.000 0.311 7 S C 0.104 174.730 174.600 0.043 0.000 1.152 7 S CA -0.490 57.756 58.200 0.076 0.000 0.864 7 S CB 0.784 64.076 63.200 0.153 0.000 1.226 7 S HN 0.944 nan 8.310 nan 0.000 0.541 8 N N -0.696 118.035 118.700 0.052 0.000 2.776 8 N HA -0.118 4.622 4.740 0.000 0.000 0.250 8 N C -0.849 174.655 175.510 -0.011 0.000 1.112 8 N CA 0.878 53.939 53.050 0.018 0.000 0.733 8 N CB -1.663 36.828 38.487 0.007 0.000 1.097 8 N HN 0.591 nan 8.380 nan 0.000 0.558 9 L N -0.869 120.352 121.223 -0.002 0.000 2.416 9 L HA 0.524 4.864 4.340 0.000 0.000 0.262 9 L C 0.910 177.764 176.870 -0.026 0.000 1.093 9 L CA -0.614 54.198 54.840 -0.047 0.000 0.801 9 L CB 0.934 42.974 42.059 -0.032 0.000 1.191 9 L HN 0.119 nan 8.230 nan 0.000 0.459 10 N N 0.766 119.435 118.700 -0.053 0.000 2.666 10 N HA 0.315 5.056 4.740 0.000 0.000 0.253 10 N C -1.477 174.045 175.510 0.020 0.000 1.621 10 N CA -0.222 52.827 53.050 -0.003 0.000 0.785 10 N CB 0.296 38.781 38.487 -0.003 0.000 1.332 10 N HN 0.436 nan 8.380 nan 0.000 0.514 11 L N 1.923 123.177 121.223 0.052 0.000 2.367 11 L HA 0.348 4.688 4.340 0.000 0.000 0.275 11 L C 0.513 177.550 176.870 0.278 0.000 1.129 11 L CA 0.277 55.196 54.840 0.132 0.000 0.839 11 L CB 0.555 42.707 42.059 0.155 0.000 1.133 11 L HN 0.316 nan 8.230 nan 0.000 0.453 12 K N 3.423 123.987 120.400 0.274 0.000 2.346 12 K HA 0.689 5.009 4.320 0.000 0.000 0.238 12 K C -2.787 173.893 176.600 0.134 0.000 1.039 12 K CA -2.241 54.225 56.287 0.299 0.000 0.861 12 K CB 0.663 33.242 32.500 0.130 0.000 1.278 12 K HN 0.074 nan 8.250 nan 0.000 0.460 13 P HA -0.070 nan 4.420 nan 0.000 0.264 13 P C 0.622 177.799 177.300 -0.204 0.000 1.183 13 P CA 1.377 64.131 63.100 -0.576 0.000 0.763 13 P CB 0.262 31.570 31.700 -0.653 0.000 0.807 14 G N 1.923 110.637 108.800 -0.145 0.000 2.254 14 G HA2 -0.195 3.766 3.960 0.000 0.000 0.225 14 G HA3 -0.195 3.766 3.960 0.000 0.000 0.225 14 G C 0.105 175.019 174.900 0.023 0.000 1.003 14 G CA -0.182 44.888 45.100 -0.049 0.000 0.622 14 G HN 0.555 nan 8.290 nan 0.000 0.507 18 R N 2.843 123.240 120.500 -0.171 0.000 2.445 18 R HA 0.770 5.110 4.340 0.000 0.000 0.308 18 R C -1.338 174.882 176.300 -0.133 0.000 0.961 18 R CA -0.701 55.328 56.100 -0.118 0.000 0.862 18 R CB 2.506 32.750 30.300 -0.093 0.000 1.144 18 R HN 0.266 nan 8.270 nan 0.000 0.447 19 V N 4.032 123.906 119.914 -0.066 0.000 2.531 19 V HA 0.445 4.565 4.120 0.000 0.000 0.301 19 V C -0.190 175.939 176.094 0.057 0.000 1.034 19 V CA -0.746 61.543 62.300 -0.019 0.000 0.865 19 V CB 2.036 33.880 31.823 0.035 0.000 0.995 19 V HN 0.642 nan 8.190 nan 0.000 0.424 20 R N 2.045 122.559 120.500 0.024 0.000 2.637 20 R HA 0.827 5.167 4.340 0.000 0.000 0.291 20 R C -0.120 176.152 176.300 -0.046 0.000 0.963 20 R CA -0.359 55.762 56.100 0.035 0.000 0.901 20 R CB 2.275 32.559 30.300 -0.027 0.000 1.160 20 R HN 0.929 nan 8.270 nan 0.000 0.457 21 G N 1.098 109.856 108.800 -0.070 0.000 2.660 21 G HA2 0.262 4.222 3.960 0.000 0.000 0.290 21 G HA3 0.262 4.222 3.960 0.000 0.000 0.290 21 G C -1.547 173.114 174.900 -0.398 0.000 1.432 21 G CA -0.539 44.180 45.100 -0.636 0.000 0.807 21 G HN 0.455 nan 8.290 nan 0.000 0.485 22 E N -0.133 119.727 120.200 -0.566 0.000 2.133 22 E HA 0.454 4.804 4.350 0.000 0.000 0.274 22 E C -0.500 175.984 176.600 -0.194 0.000 0.930 22 E CA -0.526 55.724 56.400 -0.250 0.000 0.770 22 E CB 2.339 31.923 29.700 -0.193 0.000 1.104 22 E HN 0.213 nan 8.360 nan 0.000 0.403 23 V N 2.946 122.863 119.914 0.006 0.000 2.498 23 V HA 0.229 4.349 4.120 0.000 0.000 0.279 23 V C 0.597 176.685 176.094 -0.011 0.000 1.048 23 V CA -0.555 61.791 62.300 0.075 0.000 0.967 23 V CB 1.060 32.991 31.823 0.180 0.000 0.988 23 V HN 0.796 nan 8.190 nan 0.000 0.473 24 A N 4.243 127.052 122.820 -0.019 0.000 2.507 24 A HA 0.463 4.783 4.320 0.000 0.000 0.235 24 A C 1.660 179.187 177.584 -0.095 0.000 1.070 24 A CA 0.478 52.484 52.037 -0.050 0.000 0.768 24 A CB 0.090 19.073 19.000 -0.029 0.000 1.011 24 A HN 1.361 nan 8.150 nan 0.000 0.502 25 A N 1.196 123.972 122.820 -0.072 0.000 1.908 25 A HA 0.091 4.411 4.320 0.000 0.000 0.218 25 A C 1.692 179.214 177.584 -0.104 0.000 1.181 25 A CA 2.396 54.388 52.037 -0.076 0.000 0.627 25 A CB -1.115 nan 19.000 nan 0.000 0.818 25 A HN 1.272 nan 8.150 nan 0.000 0.445 26 D N -0.569 119.776 120.400 -0.092 0.000 2.395 26 D HA 0.595 5.235 4.640 0.000 0.000 0.226 26 D C 0.613 176.840 176.300 -0.122 0.000 1.146 26 D CA 0.444 54.391 54.000 -0.089 0.000 0.830 26 D CB -0.697 40.074 40.800 -0.047 0.000 0.958 26 D HN 0.874 nan 8.370 nan 0.000 0.501 27 A N -0.217 122.468 122.820 -0.225 0.000 2.603 27 A HA 0.333 4.653 4.320 0.000 0.000 0.235 27 A C 1.417 178.938 177.584 -0.105 0.000 1.035 27 A CA 0.742 52.639 52.037 -0.234 0.000 0.755 27 A CB 0.338 18.921 19.000 -0.695 0.000 0.954 27 A HN 0.366 nan 8.150 nan 0.000 0.511 28 K N 0.176 120.649 120.400 0.122 0.000 2.367 28 K HA 0.261 4.581 4.320 0.000 0.000 0.198 28 K C 0.402 177.214 176.600 0.353 0.000 1.132 28 K CA 1.040 57.442 56.287 0.192 0.000 0.941 28 K CB 0.581 33.133 32.500 0.087 0.000 1.052 28 K HN 0.740 nan 8.250 nan 0.000 0.507 29 S N -0.848 115.061 115.700 0.350 0.000 2.567 29 S HA 0.596 5.067 4.470 0.000 0.000 0.270 29 S C -2.029 172.744 174.600 0.289 0.000 1.152 29 S CA -0.920 57.423 58.200 0.239 0.000 0.835 29 S CB 0.535 63.810 63.200 0.124 0.000 1.115 29 S HN 0.120 nan 8.310 nan 0.000 0.459 30 F N 1.771 121.711 119.950 -0.017 0.000 2.686 30 F HA 0.889 5.417 4.527 0.002 0.000 0.311 30 F C -1.895 173.794 175.800 -0.186 0.000 1.128 30 F CA -1.164 56.801 58.000 -0.058 0.000 0.946 30 F CB 0.765 39.725 39.000 -0.067 0.000 1.336 30 F HN 0.659 nan 8.300 nan 0.000 0.457 31 L N 0.658 121.955 121.223 0.123 0.000 2.469 31 L HA 0.852 5.192 4.340 0.000 0.000 0.256 31 L C -2.139 174.827 176.870 0.160 0.000 1.006 31 L CA -1.097 53.709 54.840 -0.056 0.000 0.832 31 L CB 2.390 44.433 42.059 -0.027 0.000 1.421 31 L HN 0.821 nan 8.230 nan 0.000 0.410 32 L N 2.298 123.605 121.223 0.140 0.000 2.404 32 L HA 0.573 4.913 4.340 0.000 0.000 0.272 32 L C -1.059 175.898 176.870 0.145 0.000 0.980 32 L CA -0.502 54.436 54.840 0.163 0.000 0.836 32 L CB 1.880 44.026 42.059 0.144 0.000 1.238 32 L HN 0.661 nan 8.230 nan 0.000 0.408 33 N N 4.003 122.806 118.700 0.172 0.000 2.408 33 N HA 0.687 5.427 4.740 0.000 0.000 0.280 33 N C -1.127 174.479 175.510 0.160 0.000 1.002 33 N CA -0.426 52.762 53.050 0.229 0.000 0.907 33 N CB 2.276 40.961 38.487 0.329 0.000 1.161 33 N HN 0.274 nan 8.380 nan 0.000 0.488 34 L N 1.014 122.323 121.223 0.145 0.000 2.386 34 L HA 0.863 5.203 4.340 0.000 0.000 0.271 34 L C 0.959 177.895 176.870 0.109 0.000 0.993 34 L CA -0.380 54.513 54.840 0.089 0.000 0.819 34 L CB 1.882 43.930 42.059 -0.018 0.000 1.294 34 L HN 0.706 nan 8.230 nan 0.000 0.414 35 G N 1.404 110.282 108.800 0.131 0.000 2.435 35 G HA2 0.158 4.118 3.960 0.000 0.000 0.228 35 G HA3 0.158 4.118 3.960 0.000 0.000 0.228 35 G C -0.204 174.735 174.900 0.065 0.000 1.198 35 G CA -0.047 45.092 45.100 0.065 0.000 0.948 35 G HN 0.428 nan 8.290 nan 0.000 0.487 36 K N -0.227 120.173 120.400 0.001 0.000 2.121 36 K HA 0.247 4.567 4.320 0.000 0.000 0.203 36 K C 0.163 176.707 176.600 -0.093 0.000 1.041 36 K CA 1.822 58.097 56.287 -0.019 0.000 0.969 36 K CB 0.119 32.594 32.500 -0.041 0.000 0.799 36 K HN 0.636 nan 8.250 nan 0.000 0.456 37 D N -1.633 118.588 120.400 -0.299 0.000 2.768 37 D HA -0.026 4.614 4.640 0.000 0.000 0.327 37 D C -0.019 175.720 176.300 -0.936 0.000 1.302 37 D CA -0.459 53.142 54.000 -0.666 0.000 0.897 37 D CB 0.095 40.685 40.800 -0.350 0.000 1.420 37 D HN 0.036 nan 8.370 nan 0.000 0.494 38 D N -0.767 119.039 120.400 -0.989 0.000 2.351 38 D HA -0.154 4.486 4.640 0.000 0.000 0.216 38 D C 0.232 176.329 176.300 -0.337 0.000 0.968 38 D CA 0.677 54.317 54.000 -0.600 0.000 0.899 38 D CB -0.298 40.329 40.800 -0.287 0.000 0.907 38 D HN 0.239 nan 8.370 nan 0.000 0.514 39 N N -0.013 118.505 118.700 -0.303 0.000 2.205 39 N HA 0.041 4.781 4.740 0.000 0.000 0.201 39 N C -0.487 174.891 175.510 -0.220 0.000 1.128 39 N CA -0.055 52.843 53.050 -0.253 0.000 0.867 39 N CB 0.438 38.808 38.487 -0.194 0.000 0.996 39 N HN 0.167 nan 8.380 nan 0.000 0.503 40 N N 0.904 119.486 118.700 -0.197 0.000 2.690 40 N HA 0.262 5.002 4.740 0.000 0.000 0.255 40 N C -1.183 174.276 175.510 -0.085 0.000 1.195 40 N CA -0.121 52.855 53.050 -0.122 0.000 0.790 40 N CB 1.673 40.100 38.487 -0.100 0.000 1.216 40 N HN -0.005 nan 8.380 nan 0.000 0.528 41 L N 1.399 122.590 121.223 -0.053 0.000 2.305 41 L HA 0.375 4.715 4.340 0.000 0.000 0.284 41 L C 1.803 178.731 176.870 0.097 0.000 1.013 41 L CA -0.831 54.029 54.840 0.034 0.000 0.819 41 L CB 1.526 43.623 42.059 0.064 0.000 1.227 41 L HN 0.535 nan 8.230 nan 0.000 0.417 42 C N 2.001 121.359 119.300 0.096 0.000 2.495 42 C HA 0.314 4.774 4.460 0.000 0.000 0.275 42 C C 0.398 175.527 174.990 0.231 0.000 1.392 42 C CA -0.185 58.922 59.018 0.148 0.000 1.766 42 C CB -0.543 27.248 27.740 0.085 0.000 1.933 42 C HN 0.654 nan 8.230 nan 0.000 0.519 43 L N 0.717 122.035 121.223 0.157 0.000 2.516 43 L HA 0.530 4.870 4.340 0.000 0.000 0.267 43 L C -1.143 175.821 176.870 0.157 0.000 0.957 43 L CA -0.490 54.414 54.840 0.105 0.000 0.860 43 L CB 1.131 43.204 42.059 0.023 0.000 1.265 43 L HN 0.425 nan 8.230 nan 0.000 0.403 44 H N 4.791 123.899 119.070 0.062 0.000 2.638 44 H HA 0.472 5.028 4.556 -0.000 0.000 0.303 44 H C -1.896 173.453 175.328 0.036 0.000 1.034 44 H CA -0.487 55.647 56.048 0.143 0.000 1.225 44 H CB 0.915 30.898 29.762 0.368 0.000 1.394 44 H HN 0.536 nan 8.280 nan 0.000 0.477 45 F N 5.793 125.494 119.950 -0.414 0.000 2.361 45 F HA 0.340 4.867 4.527 -0.000 0.000 0.364 45 F C -0.867 174.591 175.800 -0.571 0.000 1.117 45 F CA -0.567 57.190 58.000 -0.404 0.000 1.071 45 F CB 0.606 39.457 39.000 -0.248 0.000 1.188 45 F HN 0.699 nan 8.300 nan 0.000 0.464 46 N N 7.871 126.001 118.700 -0.951 0.000 2.762 46 N HA 0.360 5.100 4.740 0.000 0.000 0.252 46 N C -2.927 172.055 175.510 -0.879 0.000 1.269 46 N CA -1.917 50.595 53.050 -0.896 0.000 0.799 46 N CB 1.138 39.211 38.487 -0.690 0.000 1.173 46 N HN 0.216 nan 8.380 nan 0.000 0.516 47 P HA 0.042 nan 4.420 nan 0.000 0.266 47 P C -1.003 175.930 177.300 -0.612 0.000 1.215 47 P CA 0.362 62.889 63.100 -0.955 0.000 0.763 47 P CB 0.364 31.056 31.700 -1.679 0.000 0.806 48 R N 3.585 123.910 120.500 -0.292 0.000 2.265 48 R HA 0.337 4.678 4.340 0.000 0.000 0.328 48 R C 0.404 176.534 176.300 -0.282 0.000 0.969 48 R CA -0.479 55.493 56.100 -0.213 0.000 0.832 48 R CB 0.534 30.762 30.300 -0.120 0.000 1.139 48 R HN 0.358 nan 8.270 nan 0.000 0.457 49 F N 0.885 120.837 119.950 0.003 0.000 2.098 49 F HA -0.056 4.471 4.527 0.001 0.000 0.294 49 F C 1.222 176.937 175.800 -0.142 0.000 1.107 49 F CA 1.069 59.053 58.000 -0.026 0.000 1.234 49 F CB 0.239 39.306 39.000 0.111 0.000 1.002 49 F HN 0.409 nan 8.300 nan 0.000 0.472 50 N N 0.142 118.903 118.700 0.100 0.000 2.732 50 N HA 0.492 5.232 4.740 0.000 0.000 0.247 50 N C -1.728 173.749 175.510 -0.055 0.000 1.305 50 N CA 0.201 53.248 53.050 -0.005 0.000 0.762 50 N CB 0.969 39.461 38.487 0.009 0.000 1.361 50 N HN 0.135 nan 8.380 nan 0.000 0.545 51 A N 1.438 124.189 122.820 -0.116 0.000 2.594 51 A HA 0.536 4.856 4.320 0.000 0.000 0.296 51 A C -0.373 177.003 177.584 -0.347 0.000 1.061 51 A CA -0.485 51.382 52.037 -0.283 0.000 0.689 51 A CB 0.619 19.444 19.000 -0.292 0.000 1.280 51 A HN 0.627 nan 8.150 nan 0.000 0.406 52 H N 0.291 119.336 119.070 -0.041 0.000 2.861 52 H HA -0.241 4.315 4.556 -0.000 0.000 0.289 52 H C 1.370 176.662 175.328 -0.060 0.000 1.176 52 H CA 1.892 57.908 56.048 -0.053 0.000 1.146 52 H CB -1.562 28.156 29.762 -0.073 0.000 1.330 52 H HN 2.578 nan 8.280 nan 0.000 0.379 53 G N -0.307 108.469 108.800 -0.041 0.000 2.159 53 G HA2 -0.252 3.708 3.960 0.000 0.000 0.256 53 G HA3 -0.252 3.708 3.960 0.000 0.000 0.256 53 G C -0.144 174.728 174.900 -0.047 0.000 0.977 53 G CA 0.476 45.555 45.100 -0.034 0.000 0.652 53 G HN 0.569 nan 8.290 nan 0.000 0.531 54 D N -0.552 119.814 120.400 -0.057 0.000 2.269 54 D HA 0.645 5.285 4.640 0.000 0.000 0.244 54 D C -0.278 175.940 176.300 -0.137 0.000 0.992 54 D CA -0.246 53.699 54.000 -0.092 0.000 0.894 54 D CB 2.388 43.134 40.800 -0.090 0.000 1.248 54 D HN 0.068 nan 8.370 nan 0.000 0.468 55 V N 2.655 122.458 119.914 -0.184 0.000 2.638 55 V HA 0.160 4.280 4.120 0.000 0.000 0.306 55 V C -0.204 175.645 176.094 -0.410 0.000 1.052 55 V CA -0.916 61.246 62.300 -0.231 0.000 0.885 55 V CB 1.668 33.395 31.823 -0.159 0.000 0.999 55 V HN 0.563 nan 8.190 nan 0.000 0.424 56 N N 2.196 120.477 118.700 -0.698 0.000 2.707 56 N HA -0.163 4.577 4.740 0.000 0.000 0.253 56 N C 0.081 174.888 175.510 -1.172 0.000 0.998 56 N CA 1.319 53.477 53.050 -1.486 0.000 0.751 56 N CB -0.798 37.085 38.487 -1.006 0.000 0.920 56 N HN 0.781 nan 8.380 nan 0.000 0.539 57 T N 0.295 114.419 114.554 -0.718 0.000 2.876 57 T HA 0.617 4.967 4.350 0.000 0.000 0.289 57 T C 0.739 175.390 174.700 -0.082 0.000 1.014 57 T CA -0.563 61.386 62.100 -0.251 0.000 0.986 57 T CB 1.949 70.697 68.868 -0.201 0.000 1.021 57 T HN 0.059 nan 8.240 nan 0.000 0.458 58 I N 2.685 123.242 120.570 -0.022 0.000 2.315 58 I HA 0.382 4.552 4.170 0.000 0.000 0.291 58 I C -0.434 175.567 176.117 -0.192 0.000 1.006 58 I CA -0.709 60.497 61.300 -0.157 0.000 1.265 58 I CB 1.190 39.110 38.000 -0.133 0.000 1.387 58 I HN 0.242 nan 8.210 nan 0.000 0.475 59 V N 6.152 125.910 119.914 -0.260 0.000 2.398 59 V HA 0.346 4.467 4.120 0.000 0.000 0.286 59 V C -0.315 175.646 176.094 -0.221 0.000 1.026 59 V CA -0.469 61.717 62.300 -0.190 0.000 0.868 59 V CB 1.524 33.236 31.823 -0.185 0.000 0.982 59 V HN 0.793 nan 8.190 nan 0.000 0.443 60 C N 4.885 124.114 119.300 -0.117 0.000 2.417 60 C HA 0.746 5.207 4.460 0.000 0.000 0.324 60 C C 0.202 175.125 174.990 -0.113 0.000 1.240 60 C CA -0.599 58.281 59.018 -0.230 0.000 1.632 60 C CB 1.117 28.603 27.740 -0.424 0.000 2.241 60 C HN 0.938 nan 8.230 nan 0.000 0.499 61 N N 0.191 118.850 118.700 -0.069 0.000 2.972 61 N HA 0.636 5.376 4.740 0.000 0.000 0.262 61 N C -0.964 174.803 175.510 0.428 0.000 1.478 61 N CA -0.173 53.054 53.050 0.295 0.000 0.841 61 N CB 2.362 40.998 38.487 0.249 0.000 1.512 61 N HN 0.793 nan 8.380 nan 0.000 0.548 62 S N -0.502 115.530 115.700 0.553 0.000 2.638 62 S HA 0.733 5.203 4.470 0.000 0.000 0.302 62 S C -0.857 173.946 174.600 0.339 0.000 1.096 62 S CA -0.672 57.785 58.200 0.429 0.000 0.953 62 S CB 2.405 65.834 63.200 0.381 0.000 1.107 62 S HN 0.564 nan 8.310 nan 0.000 0.503 63 K N 0.580 121.044 120.400 0.106 0.000 2.565 63 K HA 0.375 4.695 4.320 0.000 0.000 0.249 63 K C -2.347 174.193 176.600 -0.101 0.000 0.958 63 K CA -0.304 55.894 56.287 -0.147 0.000 0.806 63 K CB 1.506 33.651 32.500 -0.591 0.000 1.194 63 K HN 0.724 nan 8.250 nan 0.000 0.434 64 D N 3.487 123.834 120.400 -0.088 0.000 2.505 64 D HA 0.336 4.976 4.640 0.000 0.000 0.250 64 D C -0.365 175.883 176.300 -0.086 0.000 1.164 64 D CA 0.316 54.281 54.000 -0.059 0.000 0.870 64 D CB 1.493 42.288 40.800 -0.008 0.000 1.160 64 D HN 0.802 nan 8.370 nan 0.000 0.549 65 A N 2.976 125.737 122.820 -0.099 0.000 2.791 65 A HA 0.029 4.349 4.320 0.000 0.000 0.292 65 A C 1.461 178.970 177.584 -0.126 0.000 1.487 65 A CA 1.731 53.709 52.037 -0.098 0.000 0.760 65 A CB -2.056 16.905 19.000 -0.065 0.000 1.031 65 A HN 1.777 nan 8.150 nan 0.000 0.503 66 G N -3.266 105.420 108.800 -0.190 0.000 2.176 66 G HA2 0.245 4.205 3.960 0.000 0.000 0.253 66 G HA3 0.245 4.205 3.960 0.000 0.000 0.253 66 G C 0.643 175.372 174.900 -0.284 0.000 0.979 66 G CA 1.206 46.160 45.100 -0.244 0.000 0.641 66 G HN 2.623 nan 8.290 nan 0.000 0.530 67 A N -0.523 122.169 122.820 -0.212 0.000 2.342 67 A HA 0.674 4.994 4.320 0.000 0.000 0.323 67 A C -0.021 177.494 177.584 -0.116 0.000 1.125 67 A CA -0.646 51.292 52.037 -0.164 0.000 0.785 67 A CB 0.738 19.711 19.000 -0.045 0.000 1.221 67 A HN 0.611 nan 8.150 nan 0.000 0.463 68 W N 1.726 123.006 121.300 -0.034 0.000 2.170 68 W HA 0.387 5.047 4.660 0.001 0.000 0.342 68 W C 1.122 177.647 176.519 0.009 0.000 1.294 68 W CA 0.812 58.142 57.345 -0.025 0.000 1.246 68 W CB 0.778 30.206 29.460 -0.053 0.000 1.156 68 W HN 0.936 nan 8.180 nan 0.000 0.572 69 G N 0.584 109.592 108.800 0.346 0.000 2.574 69 G HA2 0.566 4.526 3.960 0.000 0.000 0.248 69 G HA3 0.566 4.526 3.960 0.000 0.000 0.248 69 G C -1.045 173.967 174.900 0.186 0.000 1.422 69 G CA -0.755 44.477 45.100 0.220 0.000 1.051 69 G HN 0.699 nan 8.290 nan 0.000 0.560 70 A N -0.267 122.641 122.820 0.147 0.000 2.354 70 A HA 0.486 4.806 4.320 0.000 0.000 0.281 70 A C 0.389 178.062 177.584 0.148 0.000 1.174 70 A CA -0.280 51.822 52.037 0.109 0.000 0.828 70 A CB -0.059 18.988 19.000 0.079 0.000 1.099 70 A HN 0.587 nan 8.150 nan 0.000 0.516 71 E N 0.894 121.149 120.200 0.093 0.000 2.422 71 E HA 0.174 4.524 4.350 0.000 0.000 0.260 71 E C -0.014 176.669 176.600 0.139 0.000 1.108 71 E CA 0.196 56.652 56.400 0.094 0.000 0.943 71 E CB 0.504 30.201 29.700 -0.006 0.000 0.961 71 E HN 0.700 nan 8.360 nan 0.000 0.443 72 Q N 2.056 121.964 119.800 0.180 0.000 2.274 72 Q HA 0.326 4.666 4.340 0.000 0.000 0.268 72 Q C -1.355 174.703 176.000 0.098 0.000 1.015 72 Q CA -0.634 55.289 55.803 0.200 0.000 0.775 72 Q CB 1.247 30.228 28.738 0.405 0.000 1.256 72 Q HN 0.382 nan 8.270 nan 0.000 0.442 73 R N 2.078 122.594 120.500 0.028 0.000 2.589 73 R HA 0.487 4.827 4.340 0.000 0.000 0.293 73 R C -0.872 175.375 176.300 -0.088 0.000 0.963 73 R CA -0.847 55.227 56.100 -0.043 0.000 0.905 73 R CB 1.755 32.022 30.300 -0.055 0.000 1.144 73 R HN 0.505 nan 8.270 nan 0.000 0.459 74 E N 0.744 120.854 120.200 -0.150 0.000 2.224 74 E HA 0.124 4.474 4.350 0.000 0.000 0.265 74 E C -0.059 176.461 176.600 -0.133 0.000 0.878 74 E CA -0.157 56.108 56.400 -0.224 0.000 0.759 74 E CB 2.148 31.531 29.700 -0.527 0.000 1.164 74 E HN 0.722 nan 8.360 nan 0.000 0.414 75 S N 1.397 117.023 115.700 -0.124 0.000 2.503 75 S HA 0.153 4.623 4.470 0.000 0.000 0.217 75 S C 1.034 175.576 174.600 -0.097 0.000 0.999 75 S CA -0.004 58.138 58.200 -0.098 0.000 0.914 75 S CB 0.198 63.340 63.200 -0.097 0.000 0.782 75 S HN 0.477 nan 8.310 nan 0.000 0.520 76 A N 1.490 124.192 122.820 -0.198 0.000 2.548 76 A HA 0.477 4.797 4.320 0.000 0.000 0.247 76 A C -0.453 177.108 177.584 -0.039 0.000 1.067 76 A CA 0.173 52.028 52.037 -0.303 0.000 0.757 76 A CB -0.579 17.997 19.000 -0.706 0.000 0.996 76 A HN 0.601 nan 8.150 nan 0.000 0.504 77 F N 4.710 124.537 119.950 -0.204 0.000 2.766 77 F HA 0.361 4.888 4.527 0.000 0.000 0.355 77 F C -2.035 173.665 175.800 -0.168 0.000 1.434 77 F CA -1.451 56.473 58.000 -0.126 0.000 1.139 77 F CB 1.764 40.723 39.000 -0.068 0.000 1.816 77 F HN 0.473 nan 8.300 nan 0.000 0.600 78 P HA 0.162 nan 4.420 nan 0.000 0.246 78 P C -1.030 175.877 177.300 -0.655 0.000 1.686 78 P CA 0.449 63.275 63.100 -0.457 0.000 0.867 78 P CB -0.669 30.757 31.700 -0.458 0.000 1.733 79 F N -0.338 119.486 119.950 -0.210 0.000 2.540 79 F HA 0.531 5.057 4.527 -0.001 0.000 0.317 79 F C 0.493 176.470 175.800 0.295 0.000 1.104 79 F CA -0.852 57.119 58.000 -0.048 0.000 0.913 79 F CB 2.168 40.964 39.000 -0.340 0.000 1.170 79 F HN -0.170 nan 8.300 nan 0.000 0.450 80 Q N 4.190 124.298 119.800 0.513 0.000 2.356 80 Q HA 0.460 4.800 4.340 0.000 0.000 0.270 80 Q C -2.979 173.193 176.000 0.287 0.000 1.058 80 Q CA -2.352 53.685 55.803 0.391 0.000 0.802 80 Q CB 2.883 31.750 28.738 0.215 0.000 1.303 80 Q HN 0.231 nan 8.270 nan 0.000 0.444 81 P HA 0.126 nan 4.420 nan 0.000 0.269 81 P C 0.037 177.311 177.300 -0.044 0.000 1.209 81 P CA 0.798 63.789 63.100 -0.182 0.000 0.776 81 P CB 0.426 31.915 31.700 -0.352 0.000 0.876 82 G N 0.919 109.686 108.800 -0.056 0.000 2.272 82 G HA2 -0.108 3.852 3.960 0.000 0.000 0.280 82 G HA3 -0.108 3.852 3.960 0.000 0.000 0.280 82 G C 0.086 174.996 174.900 0.017 0.000 1.067 82 G CA 0.301 45.388 45.100 -0.021 0.000 0.902 82 G HN 0.824 nan 8.290 nan 0.000 0.500 83 S N -2.357 113.374 115.700 0.051 0.000 2.740 83 S HA 0.828 5.298 4.470 0.000 0.000 0.300 83 S C -0.582 174.059 174.600 0.068 0.000 1.147 83 S CA -0.667 57.577 58.200 0.072 0.000 0.871 83 S CB 2.944 66.217 63.200 0.122 0.000 1.173 83 S HN 0.999 nan 8.310 nan 0.000 0.510 84 V N 1.966 121.919 119.914 0.065 0.000 2.334 84 V HA 0.634 4.754 4.120 0.000 0.000 0.281 84 V C -0.124 176.034 176.094 0.107 0.000 1.016 84 V CA -0.423 61.905 62.300 0.047 0.000 0.832 84 V CB 0.771 32.599 31.823 0.008 0.000 0.999 84 V HN 0.925 nan 8.190 nan 0.000 0.439 85 V N 2.096 122.118 119.914 0.179 0.000 3.046 85 V HA 0.785 4.905 4.120 0.000 0.000 0.316 85 V C -0.623 175.596 176.094 0.209 0.000 1.104 85 V CA -0.838 61.598 62.300 0.228 0.000 1.006 85 V CB 2.244 34.309 31.823 0.404 0.000 1.058 85 V HN 0.797 nan 8.190 nan 0.000 0.440 86 E N 0.347 120.649 120.200 0.172 0.000 2.248 86 E HA 0.760 5.110 4.350 0.000 0.000 0.267 86 E C -1.463 175.215 176.600 0.130 0.000 0.877 86 E CA -0.534 55.942 56.400 0.126 0.000 0.759 86 E CB 2.387 32.122 29.700 0.059 0.000 1.182 86 E HN 0.727 nan 8.360 nan 0.000 0.418 90 S N 5.032 120.725 115.700 -0.013 0.000 2.451 90 S HA 0.588 5.058 4.470 0.000 0.000 0.301 90 S C -0.856 173.835 174.600 0.150 0.000 1.116 90 S CA -0.377 57.856 58.200 0.055 0.000 1.093 90 S CB 1.446 64.654 63.200 0.014 0.000 1.017 90 S HN 0.389 nan 8.310 nan 0.000 0.482 91 F N 5.552 125.498 119.950 -0.006 0.000 2.361 91 F HA 0.489 5.016 4.527 -0.000 0.000 0.364 91 F C -0.074 175.732 175.800 0.011 0.000 1.117 91 F CA -1.492 56.514 58.000 0.012 0.000 1.071 91 F CB 0.093 39.109 39.000 0.028 0.000 1.188 91 F HN 0.532 nan 8.300 nan 0.000 0.464 92 N N 3.575 122.267 118.700 -0.012 0.000 2.619 92 N HA 0.297 5.037 4.740 0.000 0.000 0.294 92 N C 0.783 176.122 175.510 -0.286 0.000 1.279 92 N CA -0.071 52.865 53.050 -0.189 0.000 0.867 92 N CB 0.515 38.961 38.487 -0.067 0.000 1.329 92 N HN 0.543 nan 8.380 nan 0.000 0.557 93 Q N -0.115 119.545 119.800 -0.233 0.000 2.084 93 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 93 Q C 2.066 178.037 176.000 -0.049 0.000 0.978 93 Q CA 2.646 58.344 55.803 -0.176 0.000 0.844 93 Q CB -1.894 nan 28.738 nan 0.000 0.898 93 Q HN 0.890 nan 8.270 nan 0.000 0.426 94 T N -0.238 114.303 114.554 -0.023 0.000 2.976 94 T HA 0.349 4.699 4.350 0.000 0.000 0.257 94 T C 0.874 175.595 174.700 0.035 0.000 1.051 94 T CA 1.367 63.470 62.100 0.006 0.000 1.141 94 T CB 0.090 68.953 68.868 -0.008 0.000 0.881 94 T HN 0.751 nan 8.240 nan 0.000 0.461 95 D N -1.498 118.934 120.400 0.052 0.000 2.759 95 D HA 0.580 5.220 4.640 0.000 0.000 0.321 95 D C -1.574 174.814 176.300 0.148 0.000 1.267 95 D CA -0.795 53.260 54.000 0.092 0.000 0.933 95 D CB 0.517 41.344 40.800 0.046 0.000 1.431 95 D HN 0.123 nan 8.370 nan 0.000 0.504 96 L N -0.512 120.808 121.223 0.163 0.000 2.346 96 L HA 0.669 5.009 4.340 0.000 0.000 0.274 96 L C -0.260 176.632 176.870 0.036 0.000 1.007 96 L CA -0.395 54.529 54.840 0.140 0.000 0.818 96 L CB 2.395 44.557 42.059 0.172 0.000 1.284 96 L HN 0.419 nan 8.230 nan 0.000 0.424 97 T N 3.292 117.825 114.554 -0.035 0.000 2.797 97 T HA 0.671 5.021 4.350 0.000 0.000 0.279 97 T C -0.458 174.105 174.700 -0.229 0.000 0.991 97 T CA -0.210 61.813 62.100 -0.128 0.000 0.979 97 T CB 0.923 69.739 68.868 -0.087 0.000 0.943 97 T HN 0.189 nan 8.240 nan 0.000 0.444 98 I N 3.208 123.514 120.570 -0.440 0.000 2.355 98 I HA 0.411 4.581 4.170 0.000 0.000 0.288 98 I C 0.042 175.914 176.117 -0.408 0.000 0.999 98 I CA -0.544 60.428 61.300 -0.546 0.000 1.163 98 I CB 1.513 38.962 38.000 -0.918 0.000 1.316 98 I HN 0.309 nan 8.210 nan 0.000 0.454 99 K N 7.056 127.323 120.400 -0.223 0.000 2.293 99 K HA 0.616 4.936 4.320 0.000 0.000 0.267 99 K C -1.056 175.535 176.600 -0.016 0.000 1.010 99 K CA -0.429 55.801 56.287 -0.096 0.000 0.875 99 K CB 0.816 33.271 32.500 -0.075 0.000 1.106 99 K HN 0.530 nan 8.250 nan 0.000 0.450 100 L N 6.047 127.318 121.223 0.079 0.000 2.421 100 L HA 0.343 4.684 4.340 0.000 0.000 0.263 100 L C -1.355 175.529 176.870 0.024 0.000 1.122 100 L CA -2.302 52.595 54.840 0.095 0.000 0.804 100 L CB 0.797 42.937 42.059 0.135 0.000 1.150 100 L HN 0.584 nan 8.230 nan 0.000 0.457 101 P HA -0.200 nan 4.420 nan 0.000 0.218 101 P C 0.468 177.751 177.300 -0.028 0.000 1.146 101 P CA 1.263 64.348 63.100 -0.025 0.000 0.820 101 P CB -0.071 31.612 31.700 -0.029 0.000 0.778 102 D N -2.550 117.825 120.400 -0.041 0.000 2.339 102 D HA 0.133 4.774 4.640 0.000 0.000 0.217 102 D C 1.454 177.778 176.300 0.041 0.000 1.050 102 D CA 0.470 54.466 54.000 -0.008 0.000 0.856 102 D CB -0.498 40.282 40.800 -0.035 0.000 0.922 102 D HN 0.262 nan 8.370 nan 0.000 0.518 103 G N -0.149 108.685 108.800 0.057 0.000 2.259 103 G HA2 -0.295 3.665 3.960 0.000 0.000 0.217 103 G HA3 -0.295 3.665 3.960 0.000 0.000 0.217 103 G C -0.029 174.936 174.900 0.109 0.000 1.001 103 G CA -0.080 45.058 45.100 0.064 0.000 0.627 103 G HN 0.423 nan 8.290 nan 0.000 0.501 104 Y N 2.919 123.233 120.300 0.022 0.000 2.610 104 Y HA 0.478 5.027 4.550 -0.001 0.000 0.332 104 Y C 0.449 176.418 175.900 0.116 0.000 1.201 104 Y CA 0.648 58.787 58.100 0.066 0.000 1.465 104 Y CB 0.436 38.934 38.460 0.064 0.000 1.283 104 Y HN 0.383 nan 8.280 nan 0.000 0.563 105 E N 6.120 126.051 120.200 -0.448 0.000 2.288 105 E HA 0.480 4.830 4.350 0.000 0.000 0.268 105 E C -1.572 174.830 176.600 -0.331 0.000 0.885 105 E CA -0.886 55.331 56.400 -0.305 0.000 0.767 105 E CB 2.045 31.633 29.700 -0.186 0.000 1.220 105 E HN 0.504 nan 8.360 nan 0.000 0.427 106 F N -1.105 118.686 119.950 -0.265 0.000 2.643 106 F HA 0.651 5.178 4.527 0.001 0.000 0.314 106 F C -1.082 174.720 175.800 0.003 0.000 1.096 106 F CA -1.134 56.781 58.000 -0.142 0.000 0.953 106 F CB 1.248 40.207 39.000 -0.068 0.000 1.345 106 F HN 0.068 nan 8.300 nan 0.000 0.468 107 K N 1.280 121.801 120.400 0.201 0.000 2.221 107 K HA 0.628 4.948 4.320 0.000 0.000 0.243 107 K C -2.092 174.693 176.600 0.309 0.000 0.968 107 K CA -0.799 55.564 56.287 0.127 0.000 0.846 107 K CB 2.779 35.333 32.500 0.089 0.000 1.141 107 K HN 0.724 nan 8.250 nan 0.000 0.434 108 F N 3.077 123.065 119.950 0.064 0.000 2.569 108 F HA 0.385 4.913 4.527 0.000 0.000 0.312 108 F C -2.537 173.317 175.800 0.089 0.000 1.109 108 F CA -2.076 55.994 58.000 0.117 0.000 0.919 108 F CB 1.951 41.038 39.000 0.145 0.000 1.211 108 F HN 0.316 nan 8.300 nan 0.000 0.446 109 P HA 0.130 nan 4.420 nan 0.000 0.281 109 P C -1.302 175.921 177.300 -0.128 0.000 1.249 109 P CA -0.424 62.540 63.100 -0.226 0.000 0.810 109 P CB 1.063 32.599 31.700 -0.272 0.000 1.008 110 N N 1.955 120.670 118.700 0.025 0.000 2.602 110 N HA 0.070 4.810 4.740 0.000 0.000 0.238 110 N C 0.947 176.493 175.510 0.059 0.000 1.084 110 N CA -0.167 52.950 53.050 0.112 0.000 0.952 110 N CB -0.176 38.425 38.487 0.190 0.000 1.244 110 N HN 0.187 nan 8.380 nan 0.000 0.512 111 R N 1.845 122.373 120.500 0.047 0.000 2.236 111 R HA 0.019 4.359 4.340 0.000 0.000 0.208 111 R C 0.830 177.160 176.300 0.050 0.000 1.036 111 R CA 0.496 56.614 56.100 0.030 0.000 1.001 111 R CB 0.108 30.421 30.300 0.023 0.000 0.896 111 R HN 0.376 nan 8.270 nan 0.000 0.464 112 L N 0.557 121.825 121.223 0.074 0.000 2.209 112 L HA 0.021 4.361 4.340 0.000 0.000 0.207 112 L C 0.319 177.226 176.870 0.061 0.000 1.094 112 L CA 1.117 55.994 54.840 0.062 0.000 0.790 112 L CB -0.466 41.634 42.059 0.069 0.000 0.932 112 L HN 0.272 nan 8.230 nan 0.000 0.447 113 N N 0.144 118.893 118.700 0.081 0.000 2.780 113 N HA -0.166 4.574 4.740 0.000 0.000 0.247 113 N C -0.457 175.115 175.510 0.103 0.000 1.076 113 N CA -0.172 52.927 53.050 0.082 0.000 0.688 113 N CB -1.162 37.354 38.487 0.048 0.000 0.957 113 N HN 0.183 nan 8.380 nan 0.000 0.551 114 L N 0.507 121.816 121.223 0.144 0.000 2.417 114 L HA 0.207 4.547 4.340 0.000 0.000 0.268 114 L C 1.766 178.803 176.870 0.278 0.000 1.158 114 L CA 0.630 55.567 54.840 0.161 0.000 0.819 114 L CB 0.698 42.847 42.059 0.149 0.000 1.112 114 L HN 0.386 nan 8.230 nan 0.000 0.458 115 E N 1.940 122.285 120.200 0.241 0.000 2.476 115 E HA 0.520 4.871 4.350 0.000 0.000 0.199 115 E C 0.389 177.204 176.600 0.359 0.000 1.021 115 E CA 0.675 57.208 56.400 0.222 0.000 0.907 115 E CB 0.911 nan 29.700 nan 0.000 0.974 115 E HN 0.786 nan 8.360 nan 0.000 0.489 116 A N -0.655 122.399 122.820 0.389 0.000 2.610 116 A HA 0.744 5.064 4.320 0.000 0.000 0.291 116 A C -1.458 176.162 177.584 0.059 0.000 1.086 116 A CA -0.597 51.660 52.037 0.367 0.000 0.677 116 A CB 1.068 20.191 19.000 0.205 0.000 1.278 116 A HN 0.255 nan 8.150 nan 0.000 0.414 117 I N 1.169 121.698 120.570 -0.069 0.000 2.330 117 I HA 0.309 4.480 4.170 0.000 0.000 0.289 117 I C 0.136 176.250 176.117 -0.005 0.000 1.001 117 I CA -0.157 61.050 61.300 -0.156 0.000 1.193 117 I CB 1.556 39.351 38.000 -0.341 0.000 1.345 117 I HN 0.783 nan 8.210 nan 0.000 0.461 118 N N 4.298 123.023 118.700 0.042 0.000 2.159 118 N HA 0.118 4.858 4.740 0.000 0.000 0.217 118 N C -0.950 174.647 175.510 0.145 0.000 1.223 118 N CA -0.298 52.796 53.050 0.073 0.000 0.896 118 N CB 0.774 39.303 38.487 0.071 0.000 1.064 118 N HN 0.510 nan 8.380 nan 0.000 0.518 119 Y N 1.042 121.336 120.300 -0.009 0.000 2.457 119 Y HA 0.614 5.164 4.550 -0.000 0.000 0.343 119 Y C -2.008 173.905 175.900 0.021 0.000 0.994 119 Y CA -1.467 56.639 58.100 0.010 0.000 1.031 119 Y CB 1.246 39.706 38.460 0.001 0.000 1.246 119 Y HN -0.150 nan 8.280 nan 0.000 0.449 120 L N 5.731 126.661 121.223 -0.488 0.000 2.436 120 L HA 0.864 5.204 4.340 0.000 0.000 0.268 120 L C -1.509 175.057 176.870 -0.505 0.000 0.974 120 L CA -0.173 54.476 54.840 -0.319 0.000 0.826 120 L CB 2.179 44.177 42.059 -0.102 0.000 1.291 120 L HN 0.689 nan 8.230 nan 0.000 0.406 121 S N 3.188 118.726 115.700 -0.271 0.000 2.564 121 S HA 1.022 5.492 4.470 0.000 0.000 0.274 121 S C -0.844 173.785 174.600 0.048 0.000 1.124 121 S CA -0.245 57.873 58.200 -0.135 0.000 0.869 121 S CB 1.710 64.865 63.200 -0.074 0.000 1.105 121 S HN 1.278 nan 8.310 nan 0.000 0.472 122 A N 0.576 123.453 122.820 0.096 0.000 2.401 122 A HA 1.036 5.356 4.320 0.000 0.000 0.310 122 A C 0.098 177.799 177.584 0.195 0.000 1.075 122 A CA -0.438 51.714 52.037 0.190 0.000 0.746 122 A CB 1.449 20.592 19.000 0.238 0.000 1.277 122 A HN 1.828 nan 8.150 nan 0.000 0.425 123 G N -1.042 107.906 108.800 0.246 0.000 2.649 123 G HA2 0.820 4.781 3.960 0.000 0.000 0.290 123 G HA3 0.820 4.781 3.960 0.000 0.000 0.290 123 G C 0.173 175.230 174.900 0.261 0.000 1.426 123 G CA 0.293 45.524 45.100 0.219 0.000 0.794 123 G HN 2.464 nan 8.290 nan 0.000 0.483 124 G N -0.188 108.742 108.800 0.217 0.000 2.593 124 G HA2 -0.118 3.843 3.960 0.000 0.000 0.237 124 G HA3 -0.118 3.843 3.960 0.000 0.000 0.237 124 G C -0.412 174.632 174.900 0.240 0.000 1.312 124 G CA 0.239 45.481 45.100 0.235 0.000 0.896 124 G HN 0.873 nan 8.290 nan 0.000 0.574 125 D N 0.679 121.246 120.400 0.279 0.000 2.994 125 D HA 0.487 5.128 4.640 0.000 0.000 0.240 125 D C -0.395 176.049 176.300 0.240 0.000 1.195 125 D CA 0.610 54.739 54.000 0.215 0.000 0.957 125 D CB -0.147 40.760 40.800 0.178 0.000 1.105 125 D HN 0.348 nan 8.370 nan 0.000 0.477 126 F N 1.143 121.064 119.950 -0.048 0.000 2.581 126 F HA 0.298 4.826 4.527 0.001 0.000 0.311 126 F C -0.984 174.735 175.800 -0.135 0.000 1.113 126 F CA -1.116 56.749 58.000 -0.225 0.000 0.935 126 F CB 1.817 40.578 39.000 -0.397 0.000 1.232 126 F HN -0.369 nan 8.300 nan 0.000 0.445 127 K N 7.122 127.149 120.400 -0.621 0.000 2.316 127 K HA 0.349 4.670 4.320 0.000 0.000 0.267 127 K C -0.966 175.248 176.600 -0.644 0.000 1.025 127 K CA -0.516 55.506 56.287 -0.440 0.000 0.896 127 K CB 0.557 32.896 32.500 -0.268 0.000 1.124 127 K HN 0.591 nan 8.250 nan 0.000 0.451 128 I N 4.400 124.693 120.570 -0.462 0.000 2.683 128 I HA -0.014 4.157 4.170 0.000 0.000 0.286 128 I C 1.126 177.079 176.117 -0.273 0.000 1.175 128 I CA 0.473 61.545 61.300 -0.381 0.000 1.429 128 I CB 0.092 37.996 38.000 -0.159 0.000 1.371 128 I HN 0.414 nan 8.210 nan 0.000 0.569 132 A N 3.757 126.284 122.820 -0.488 0.000 2.454 132 A HA 1.028 5.348 4.320 0.000 0.000 0.302 132 A C -1.569 175.618 177.584 -0.660 0.000 1.079 132 A CA -0.514 51.273 52.037 -0.417 0.000 0.731 132 A CB 1.578 20.477 19.000 -0.168 0.000 1.299 132 A HN 0.748 nan 8.150 nan 0.000 0.413 133 F N 0.681 120.633 119.950 0.003 0.000 2.426 133 F HA 0.679 5.206 4.527 0.000 0.000 0.348 133 F C 0.498 176.303 175.800 0.009 0.000 1.124 133 F CA -0.076 57.929 58.000 0.008 0.000 1.008 133 F CB 1.772 40.779 39.000 0.011 0.000 1.139 133 F HN 0.688 nan 8.300 nan 0.000 0.452 134 E N 0.000 120.290 120.200 0.149 0.000 2.725 134 E HA 0.000 4.350 4.350 0.000 0.000 0.291 134 E CA 0.000 56.452 56.400 0.087 0.000 0.976 134 E CB 0.000 29.720 29.700 0.034 0.000 0.812 134 E HN 0.000 nan 8.360 nan 0.000 0.440