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 1t82_1_C DATA FIRST_RESID 2 DATA SEQUENCE DELLNRLRQT WHSTIPVSEF XQIAPLSFTD GELSVSAPLA PNINLHHTXF DATA SEQUENCE AGSIYTIXTL TGWGXVWLQQ QLLNVDGDIV LADAHIRYLA PVTSAPEVKV DATA SEQUENCE RWPDTNLSPL QRGRKAKVKL EVQLFCDGKL CAQFDGLYVS VPK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.309 176.300 0.016 0.000 2.045 2 D CA 0.000 54.019 54.000 0.032 0.000 0.868 2 D CB 0.000 40.814 40.800 0.023 0.000 0.688 3 E N 0.811 121.021 120.200 0.016 0.000 2.106 3 E HA -0.117 4.232 4.350 -0.001 0.000 0.192 3 E C 1.578 178.187 176.600 0.015 0.000 0.984 3 E CA 0.693 57.099 56.400 0.009 0.000 0.806 3 E CB 0.121 29.826 29.700 0.009 0.000 0.750 3 E HN 0.387 nan 8.360 nan 0.000 0.458 4 L N 0.907 122.150 121.223 0.033 0.000 2.093 4 L HA -0.089 4.250 4.340 -0.001 0.000 0.208 4 L C 2.403 179.297 176.870 0.040 0.000 1.085 4 L CA 1.225 56.102 54.840 0.061 0.000 0.755 4 L CB -0.400 41.693 42.059 0.056 0.000 0.904 4 L HN 0.145 nan 8.230 nan 0.000 0.435 5 L N -0.990 120.226 121.223 -0.011 0.000 2.141 5 L HA -0.184 4.155 4.340 -0.001 0.000 0.209 5 L C 2.103 178.872 176.870 -0.168 0.000 1.094 5 L CA 1.366 56.145 54.840 -0.102 0.000 0.763 5 L CB -0.644 41.387 42.059 -0.047 0.000 0.908 5 L HN 0.407 nan 8.230 nan 0.000 0.437 6 N N -0.298 118.343 118.700 -0.099 0.000 2.166 6 N HA -0.146 4.593 4.740 -0.001 0.000 0.186 6 N C 1.950 177.364 175.510 -0.161 0.000 1.019 6 N CA 0.731 53.714 53.050 -0.112 0.000 0.856 6 N CB 0.031 38.486 38.487 -0.054 0.000 0.993 6 N HN 0.244 nan 8.380 nan 0.000 0.426 7 R N 0.524 120.958 120.500 -0.111 0.000 2.075 7 R HA -0.093 4.246 4.340 -0.001 0.000 0.232 7 R C 2.142 178.207 176.300 -0.391 0.000 1.126 7 R CA 0.747 56.786 56.100 -0.102 0.000 0.963 7 R CB -0.461 29.915 30.300 0.128 0.000 0.858 7 R HN 0.212 nan 8.270 nan 0.000 0.435 8 L N 1.351 122.207 121.223 -0.612 0.000 2.017 8 L HA -0.182 4.157 4.340 -0.001 0.000 0.208 8 L C 2.436 178.601 176.870 -1.175 0.000 1.073 8 L CA 1.790 55.885 54.840 -1.241 0.000 0.745 8 L CB -0.544 40.869 42.059 -1.076 0.000 0.894 8 L HN -0.000 nan 8.230 nan 0.000 0.432 9 R N -0.919 119.094 120.500 -0.811 0.000 2.091 9 R HA -0.207 4.133 4.340 -0.001 0.000 0.238 9 R C 2.305 178.274 176.300 -0.552 0.000 1.136 9 R CA 2.007 57.726 56.100 -0.635 0.000 0.959 9 R CB -0.255 29.807 30.300 -0.397 0.000 0.856 9 R HN 0.571 nan 8.270 nan 0.000 0.437 10 Q N -0.831 118.738 119.800 -0.384 0.000 2.124 10 Q HA -0.117 4.222 4.340 -0.001 0.000 0.202 10 Q C 1.969 177.866 176.000 -0.172 0.000 0.977 10 Q CA 2.118 57.792 55.803 -0.215 0.000 0.850 10 Q CB 0.069 28.730 28.738 -0.128 0.000 0.901 10 Q HN 0.384 nan 8.270 nan 0.000 0.429 11 T N -0.015 114.360 114.554 -0.298 0.000 2.746 11 T HA -0.157 4.192 4.350 -0.001 0.000 0.267 11 T C 1.117 175.765 174.700 -0.087 0.000 1.039 11 T CA 1.007 62.971 62.100 -0.225 0.000 1.142 11 T CB -0.202 68.387 68.868 -0.465 0.000 0.866 11 T HN 0.363 nan 8.240 nan 0.000 0.444 12 W N 1.831 122.966 121.300 -0.274 0.000 2.329 12 W HA -0.055 4.605 4.660 -0.001 0.000 0.324 12 W C 2.396 178.894 176.519 -0.035 0.000 1.222 12 W CA 0.728 57.941 57.345 -0.220 0.000 1.270 12 W CB -1.597 27.741 29.460 -0.203 0.000 1.167 12 W HN 0.578 nan 8.180 nan 0.000 0.467 13 H N -0.347 118.818 119.070 0.158 0.000 2.387 13 H HA -0.144 4.411 4.556 -0.001 0.000 0.299 13 H C 2.342 177.693 175.328 0.038 0.000 1.099 13 H CA 1.668 57.761 56.048 0.075 0.000 1.315 13 H CB -0.238 29.564 29.762 0.065 0.000 1.380 13 H HN 0.056 nan 8.280 nan 0.000 0.513 14 S N 0.133 115.923 115.700 0.150 0.000 2.496 14 S HA -0.090 4.379 4.470 -0.001 0.000 0.224 14 S C 2.042 176.678 174.600 0.061 0.000 0.996 14 S CA 1.100 59.351 58.200 0.085 0.000 0.927 14 S CB -0.092 63.141 63.200 0.055 0.000 0.774 14 S HN 0.538 nan 8.310 nan 0.000 0.524 15 T N -1.169 113.418 114.554 0.056 0.000 2.969 15 T HA 0.458 4.808 4.350 -0.001 0.000 0.250 15 T C 0.422 175.125 174.700 0.005 0.000 1.021 15 T CA -0.315 61.804 62.100 0.032 0.000 1.003 15 T CB -0.304 68.583 68.868 0.032 0.000 1.040 15 T HN 0.389 nan 8.240 nan 0.000 0.492 16 I N 2.242 122.816 120.570 0.005 0.000 2.537 16 I HA 0.347 4.516 4.170 -0.001 0.000 0.276 16 I C -2.262 173.853 176.117 -0.004 0.000 1.063 16 I CA -2.602 58.678 61.300 -0.033 0.000 1.144 16 I CB 2.260 40.190 38.000 -0.115 0.000 1.252 16 I HN -0.153 nan 8.210 nan 0.000 0.480 17 P HA -0.195 nan 4.420 nan 0.000 0.217 17 P C 1.830 179.139 177.300 0.015 0.000 1.151 17 P CA 1.148 64.252 63.100 0.006 0.000 0.849 17 P CB 0.323 32.020 31.700 -0.005 0.000 0.787 18 V N 0.242 120.155 119.914 -0.001 0.000 2.407 18 V HA -0.261 3.859 4.120 -0.001 0.000 0.248 18 V C 2.530 178.642 176.094 0.031 0.000 1.055 18 V CA 2.461 64.778 62.300 0.028 0.000 1.049 18 V CB -1.611 30.210 31.823 -0.003 0.000 0.662 18 V HN 0.307 nan 8.190 nan 0.000 0.455 19 S N -0.344 115.333 115.700 -0.037 0.000 2.402 19 S HA -0.257 4.212 4.470 -0.001 0.000 0.229 19 S C 1.916 176.466 174.600 -0.083 0.000 1.021 19 S CA 1.713 59.874 58.200 -0.066 0.000 0.974 19 S CB -0.370 62.776 63.200 -0.090 0.000 0.800 19 S HN 0.758 nan 8.310 nan 0.000 0.484 20 E N 0.019 120.133 120.200 -0.145 0.000 2.072 20 E HA -0.003 4.346 4.350 -0.001 0.000 0.190 20 E C 0.739 177.207 176.600 -0.221 0.000 0.982 20 E CA 0.182 56.324 56.400 -0.431 0.000 0.803 20 E CB -0.120 29.441 29.700 -0.232 0.000 0.755 20 E HN 0.578 nan 8.360 nan 0.000 0.453 24 I N 1.209 121.831 120.570 0.085 0.000 2.634 24 I HA 0.526 4.695 4.170 -0.001 0.000 0.284 24 I C -0.557 175.749 176.117 0.315 0.000 1.124 24 I CA 0.205 61.563 61.300 0.097 0.000 1.417 24 I CB 0.583 38.500 38.000 -0.139 0.000 1.396 24 I HN 0.286 nan 8.210 nan 0.000 0.571 25 A N 7.592 130.575 122.820 0.271 0.000 2.547 25 A HA 0.714 5.033 4.320 -0.001 0.000 0.297 25 A C -2.853 174.880 177.584 0.249 0.000 1.056 25 A CA -1.270 50.941 52.037 0.290 0.000 0.688 25 A CB 1.427 20.531 19.000 0.175 0.000 1.282 25 A HN 0.469 nan 8.150 nan 0.000 0.400 26 P HA 0.379 nan 4.420 nan 0.000 0.272 26 P C 0.341 177.694 177.300 0.088 0.000 1.223 26 P CA -0.170 63.002 63.100 0.120 0.000 0.784 26 P CB 0.676 32.361 31.700 -0.025 0.000 0.923 27 L N 0.121 121.400 121.223 0.094 0.000 2.433 27 L HA 0.206 4.545 4.340 -0.001 0.000 0.200 27 L C 0.769 177.683 176.870 0.074 0.000 1.059 27 L CA 0.666 55.552 54.840 0.077 0.000 0.835 27 L CB -0.029 42.078 42.059 0.079 0.000 1.076 27 L HN 0.505 nan 8.230 nan 0.000 0.481 28 S N -1.531 114.229 115.700 0.100 0.000 2.595 28 S HA 0.490 4.959 4.470 -0.001 0.000 0.270 28 S C -1.495 173.233 174.600 0.213 0.000 1.145 28 S CA -0.642 57.629 58.200 0.118 0.000 0.825 28 S CB 2.282 65.528 63.200 0.077 0.000 1.107 28 S HN 0.005 nan 8.310 nan 0.000 0.461 29 F N 1.850 121.804 119.950 0.007 0.000 3.034 29 F HA 0.648 5.174 4.527 -0.002 0.000 0.371 29 F C -0.711 175.088 175.800 -0.001 0.000 1.233 29 F CA 0.211 58.214 58.000 0.005 0.000 1.134 29 F CB 1.252 40.247 39.000 -0.008 0.000 1.495 29 F HN 1.124 nan 8.300 nan 0.000 0.563 30 T N 0.958 115.357 114.554 -0.259 0.000 2.900 30 T HA 0.370 4.719 4.350 -0.001 0.000 0.303 30 T C -0.664 173.884 174.700 -0.253 0.000 1.142 30 T CA -0.755 61.149 62.100 -0.328 0.000 1.007 30 T CB 1.933 70.714 68.868 -0.146 0.000 1.156 30 T HN 0.394 nan 8.240 nan 0.000 0.490 31 D N 0.981 121.235 120.400 -0.243 0.000 2.692 31 D HA -0.192 4.448 4.640 -0.001 0.000 0.233 31 D C 1.295 177.554 176.300 -0.068 0.000 1.172 31 D CA 2.025 55.947 54.000 -0.130 0.000 0.636 31 D CB -1.509 39.250 40.800 -0.067 0.000 1.028 31 D HN 1.784 nan 8.370 nan 0.000 0.419 32 G N 0.383 109.119 108.800 -0.108 0.000 2.153 32 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.252 32 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.252 32 G C 0.055 175.088 174.900 0.220 0.000 0.994 32 G CA 0.729 45.894 45.100 0.109 0.000 0.698 32 G HN 0.631 nan 8.290 nan 0.000 0.521 33 E N -0.514 119.787 120.200 0.167 0.000 2.224 33 E HA 0.598 4.948 4.350 -0.001 0.000 0.265 33 E C -0.761 176.034 176.600 0.325 0.000 0.878 33 E CA -1.111 55.423 56.400 0.223 0.000 0.759 33 E CB 1.121 30.896 29.700 0.125 0.000 1.164 33 E HN 0.311 nan 8.360 nan 0.000 0.414 34 L N 3.338 124.757 121.223 0.326 0.000 2.295 34 L HA 0.522 4.862 4.340 -0.001 0.000 0.285 34 L C -1.223 175.762 176.870 0.191 0.000 1.035 34 L CA 0.006 55.016 54.840 0.282 0.000 0.806 34 L CB 1.745 43.892 42.059 0.146 0.000 1.214 34 L HN 0.389 nan 8.230 nan 0.000 0.426 35 S N 3.663 119.465 115.700 0.170 0.000 2.482 35 S HA 0.870 5.339 4.470 -0.001 0.000 0.303 35 S C -0.834 173.849 174.600 0.139 0.000 1.091 35 S CA -0.560 57.723 58.200 0.139 0.000 1.057 35 S CB 1.806 65.072 63.200 0.110 0.000 1.031 35 S HN 0.490 nan 8.310 nan 0.000 0.485 36 V N 1.550 121.546 119.914 0.137 0.000 3.078 36 V HA 0.863 4.982 4.120 -0.001 0.000 0.311 36 V C -0.171 175.987 176.094 0.107 0.000 1.138 36 V CA -0.541 61.848 62.300 0.149 0.000 1.007 36 V CB 2.364 34.299 31.823 0.187 0.000 1.045 36 V HN 0.817 nan 8.190 nan 0.000 0.432 37 S N 0.647 116.406 115.700 0.100 0.000 2.671 37 S HA 0.967 5.437 4.470 -0.001 0.000 0.277 37 S C -1.427 173.206 174.600 0.055 0.000 1.165 37 S CA 0.197 58.439 58.200 0.070 0.000 0.822 37 S CB 2.011 65.253 63.200 0.070 0.000 1.150 37 S HN 1.777 nan 8.310 nan 0.000 0.479 38 A N 2.348 125.189 122.820 0.036 0.000 2.566 38 A HA 0.787 5.107 4.320 -0.001 0.000 0.297 38 A C -3.131 174.460 177.584 0.013 0.000 1.059 38 A CA -1.255 50.792 52.037 0.017 0.000 0.691 38 A CB 1.354 20.349 19.000 -0.008 0.000 1.282 38 A HN 0.569 nan 8.150 nan 0.000 0.401 39 P HA 0.200 nan 4.420 nan 0.000 0.272 39 P C 0.618 177.915 177.300 -0.005 0.000 1.223 39 P CA -0.282 62.813 63.100 -0.008 0.000 0.784 39 P CB 0.989 32.670 31.700 -0.031 0.000 0.923 40 L N 3.215 124.445 121.223 0.011 0.000 2.044 40 L HA -0.056 4.283 4.340 -0.001 0.000 0.205 40 L C 2.555 179.437 176.870 0.020 0.000 1.075 40 L CA 2.272 57.130 54.840 0.031 0.000 0.747 40 L CB -1.679 40.408 42.059 0.047 0.000 0.903 40 L HN 0.514 nan 8.230 nan 0.000 0.435 41 A N 0.507 123.327 122.820 -0.001 0.000 1.894 41 A HA -0.252 4.067 4.320 -0.001 0.000 0.220 41 A C 0.134 177.694 177.584 -0.039 0.000 1.237 41 A CA 2.733 54.762 52.037 -0.012 0.000 0.660 41 A CB -2.389 16.591 19.000 -0.034 0.000 0.835 41 A HN 0.498 nan 8.150 nan 0.000 0.461 42 P HA -0.019 nan 4.420 nan 0.000 0.223 42 P C 0.107 177.385 177.300 -0.037 0.000 1.151 42 P CA 1.257 64.216 63.100 -0.236 0.000 0.787 42 P CB -0.211 31.128 31.700 -0.603 0.000 0.788 43 N N -0.450 118.259 118.700 0.014 0.000 2.273 43 N HA 0.152 4.892 4.740 -0.001 0.000 0.231 43 N C 0.540 176.138 175.510 0.146 0.000 1.134 43 N CA -0.334 52.788 53.050 0.121 0.000 0.856 43 N CB -0.211 38.340 38.487 0.106 0.000 1.068 43 N HN 0.259 nan 8.380 nan 0.000 0.510 44 I N -1.788 118.835 120.570 0.088 0.000 3.021 44 I HA 0.393 4.562 4.170 -0.001 0.000 0.303 44 I C 0.070 176.198 176.117 0.017 0.000 1.044 44 I CA -0.865 60.482 61.300 0.078 0.000 1.266 44 I CB 0.814 38.859 38.000 0.074 0.000 1.447 44 I HN -0.020 nan 8.210 nan 0.000 0.593 45 N N 2.081 120.774 118.700 -0.010 0.000 3.201 45 N HA 0.240 4.980 4.740 -0.001 0.000 0.344 45 N C 0.280 175.642 175.510 -0.246 0.000 1.465 45 N CA -0.883 52.103 53.050 -0.106 0.000 0.731 45 N CB 0.211 38.714 38.487 0.026 0.000 1.677 45 N HN 0.745 nan 8.380 nan 0.000 0.631 46 L N -0.366 120.642 121.223 -0.359 0.000 2.079 46 L HA -0.080 4.259 4.340 -0.001 0.000 0.210 46 L C 1.143 177.657 176.870 -0.592 0.000 1.081 46 L CA 1.909 56.442 54.840 -0.511 0.000 0.752 46 L CB -0.816 40.883 42.059 -0.600 0.000 0.896 46 L HN 0.567 nan 8.230 nan 0.000 0.433 47 H N -0.990 117.979 119.070 -0.167 0.000 2.526 47 H HA 0.145 4.701 4.556 -0.001 0.000 0.274 47 H C 0.152 175.468 175.328 -0.020 0.000 0.999 47 H CA 0.577 56.567 56.048 -0.096 0.000 1.157 47 H CB -0.241 29.514 29.762 -0.011 0.000 1.407 47 H HN 0.507 nan 8.280 nan 0.000 0.568 48 H N -0.095 119.020 119.070 0.074 0.000 2.992 48 H HA -0.141 4.415 4.556 -0.001 0.000 0.266 48 H C 0.622 175.997 175.328 0.078 0.000 1.200 48 H CA 1.118 57.201 56.048 0.059 0.000 1.135 48 H CB -1.961 27.831 29.762 0.049 0.000 1.282 48 H HN 0.521 nan 8.280 nan 0.000 0.351 52 A N 3.596 126.134 122.820 -0.471 0.000 1.948 52 A HA 0.008 4.327 4.320 -0.001 0.000 0.220 52 A C 2.069 179.305 177.584 -0.579 0.000 1.177 52 A CA 2.298 54.006 52.037 -0.549 0.000 0.636 52 A CB -1.343 17.244 19.000 -0.689 0.000 0.815 52 A HN 1.466 nan 8.150 nan 0.000 0.449 53 G N -1.274 106.616 108.800 -1.517 0.000 2.408 53 G HA2 -0.059 3.900 3.960 -0.001 0.000 0.217 53 G HA3 -0.059 3.900 3.960 -0.001 0.000 0.217 53 G C 1.774 176.534 174.900 -0.234 0.000 1.150 53 G CA 1.203 45.824 45.100 -0.798 0.000 0.776 53 G HN 0.502 nan 8.290 nan 0.000 0.542 54 S N 0.389 115.992 115.700 -0.162 0.000 2.371 54 S HA 0.021 4.490 4.470 -0.001 0.000 0.224 54 S C 2.257 176.876 174.600 0.032 0.000 1.029 54 S CA 0.509 58.751 58.200 0.070 0.000 0.978 54 S CB -0.162 63.151 63.200 0.187 0.000 0.833 54 S HN 0.367 nan 8.310 nan 0.000 0.466 55 I N 0.264 120.861 120.570 0.046 0.000 2.163 55 I HA -0.250 3.920 4.170 -0.001 0.000 0.243 55 I C 2.280 178.426 176.117 0.049 0.000 1.085 55 I CA 1.634 62.983 61.300 0.082 0.000 1.347 55 I CB -0.372 37.759 38.000 0.219 0.000 1.044 55 I HN 0.314 nan 8.210 nan 0.000 0.408 56 Y N 1.553 121.846 120.300 -0.012 0.000 2.163 56 Y HA -0.270 4.279 4.550 -0.001 0.000 0.288 56 Y C 2.716 178.555 175.900 -0.102 0.000 1.136 56 Y CA 2.204 60.288 58.100 -0.028 0.000 1.147 56 Y CB -0.470 38.013 38.460 0.038 0.000 0.987 56 Y HN 0.042 nan 8.280 nan 0.000 0.509 57 T N 2.103 116.688 114.554 0.051 0.000 2.746 57 T HA -0.115 4.235 4.350 -0.001 0.000 0.267 57 T C 1.040 175.588 174.700 -0.254 0.000 1.039 57 T CA 1.068 63.122 62.100 -0.076 0.000 1.142 57 T CB -0.345 68.526 68.868 0.004 0.000 0.866 57 T HN 0.050 nan 8.240 nan 0.000 0.444 61 L N 1.533 122.588 121.223 -0.281 0.000 2.141 61 L HA 0.004 4.343 4.340 -0.001 0.000 0.209 61 L C 2.595 179.479 176.870 0.024 0.000 1.094 61 L CA 1.886 56.550 54.840 -0.293 0.000 0.763 61 L CB -0.495 41.050 42.059 -0.857 0.000 0.908 61 L HN 0.340 nan 8.230 nan 0.000 0.437 62 T N -0.616 113.903 114.554 -0.057 0.000 2.777 62 T HA -0.110 4.239 4.350 -0.001 0.000 0.266 62 T C 1.806 176.575 174.700 0.115 0.000 1.040 62 T CA 1.310 63.472 62.100 0.103 0.000 1.141 62 T CB -0.429 68.440 68.868 0.003 0.000 0.868 62 T HN 0.551 nan 8.240 nan 0.000 0.444 63 G N -0.207 108.608 108.800 0.026 0.000 2.404 63 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.215 63 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.215 63 G C 1.360 176.118 174.900 -0.236 0.000 1.174 63 G CA 0.622 45.688 45.100 -0.058 0.000 0.780 63 G HN 0.572 nan 8.290 nan 0.000 0.537 64 W N 2.008 123.153 121.300 -0.259 0.000 2.318 64 W HA 0.060 4.720 4.660 0.000 0.000 0.313 64 W C 1.844 178.398 176.519 0.057 0.000 1.221 64 W CA 1.323 58.608 57.345 -0.101 0.000 1.266 64 W CB -0.525 29.030 29.460 0.158 0.000 1.150 64 W HN 0.250 nan 8.180 nan 0.000 0.496 68 W N 1.728 122.652 121.300 -0.628 0.000 2.338 68 W HA -0.099 4.561 4.660 0.000 0.000 0.304 68 W C 1.907 178.143 176.519 -0.471 0.000 1.212 68 W CA 2.635 59.604 57.345 -0.627 0.000 1.264 68 W CB -0.102 28.894 29.460 -0.772 0.000 1.142 68 W HN 0.265 nan 8.180 nan 0.000 0.512 69 L N 0.214 121.286 121.223 -0.251 0.000 2.046 69 L HA -0.276 4.063 4.340 -0.001 0.000 0.208 69 L C 2.813 179.351 176.870 -0.554 0.000 1.077 69 L CA 1.202 55.777 54.840 -0.442 0.000 0.747 69 L CB -1.048 40.662 42.059 -0.582 0.000 0.896 69 L HN 0.023 nan 8.230 nan 0.000 0.432 70 Q N -0.149 119.275 119.800 -0.627 0.000 2.124 70 Q HA -0.230 4.110 4.340 -0.001 0.000 0.202 70 Q C 2.158 177.870 176.000 -0.480 0.000 0.977 70 Q CA 1.471 56.871 55.803 -0.672 0.000 0.850 70 Q CB -0.254 27.788 28.738 -1.160 0.000 0.901 70 Q HN 0.607 nan 8.270 nan 0.000 0.429 71 Q N -0.154 119.355 119.800 -0.484 0.000 2.079 71 Q HA -0.154 4.186 4.340 -0.001 0.000 0.200 71 Q C 2.109 177.838 176.000 -0.451 0.000 0.974 71 Q CA 0.925 56.481 55.803 -0.412 0.000 0.840 71 Q CB 0.123 28.604 28.738 -0.429 0.000 0.898 71 Q HN 0.332 nan 8.270 nan 0.000 0.430 72 Q N 0.411 119.829 119.800 -0.636 0.000 2.084 72 Q HA -0.115 4.225 4.340 -0.001 0.000 0.202 72 Q C 2.198 177.983 176.000 -0.359 0.000 0.978 72 Q CA 1.112 56.565 55.803 -0.584 0.000 0.844 72 Q CB -0.305 27.938 28.738 -0.826 0.000 0.898 72 Q HN 0.422 nan 8.270 nan 0.000 0.426 73 L N -0.106 120.923 121.223 -0.322 0.000 2.131 73 L HA -0.155 4.185 4.340 -0.001 0.000 0.210 73 L C 2.042 178.812 176.870 -0.167 0.000 1.092 73 L CA 0.544 55.261 54.840 -0.205 0.000 0.759 73 L CB -0.290 41.664 42.059 -0.176 0.000 0.903 73 L HN 0.154 nan 8.230 nan 0.000 0.435 74 L N -0.355 120.756 121.223 -0.187 0.000 2.592 74 L HA 0.139 4.478 4.340 -0.001 0.000 0.227 74 L C 0.590 177.385 176.870 -0.125 0.000 1.127 74 L CA 0.451 55.212 54.840 -0.132 0.000 0.884 74 L CB -0.446 41.543 42.059 -0.116 0.000 1.065 74 L HN 0.259 nan 8.230 nan 0.000 0.457 75 N N 0.263 118.867 118.700 -0.160 0.000 2.738 75 N HA -0.151 4.588 4.740 -0.001 0.000 0.249 75 N C -0.419 175.017 175.510 -0.124 0.000 1.047 75 N CA 1.126 54.091 53.050 -0.142 0.000 0.707 75 N CB -1.701 36.725 38.487 -0.102 0.000 0.937 75 N HN 0.325 nan 8.380 nan 0.000 0.545 76 V N -3.478 116.347 119.914 -0.149 0.000 3.001 76 V HA 0.845 4.965 4.120 -0.001 0.000 0.314 76 V C -0.055 175.954 176.094 -0.142 0.000 1.099 76 V CA -0.917 61.313 62.300 -0.117 0.000 0.989 76 V CB 3.068 34.835 31.823 -0.093 0.000 1.040 76 V HN -0.015 nan 8.190 nan 0.000 0.434 77 D N 0.147 120.490 120.400 -0.096 0.000 2.527 77 D HA 0.866 5.505 4.640 -0.001 0.000 0.233 77 D C -0.220 176.052 176.300 -0.047 0.000 1.063 77 D CA 0.514 54.462 54.000 -0.086 0.000 0.880 77 D CB 2.205 42.973 40.800 -0.053 0.000 1.457 77 D HN 1.332 nan 8.370 nan 0.000 0.475 78 G N 1.198 109.979 108.800 -0.030 0.000 2.596 78 G HA2 0.264 4.223 3.960 -0.001 0.000 0.296 78 G HA3 0.264 4.223 3.960 -0.001 0.000 0.296 78 G C -1.583 173.346 174.900 0.048 0.000 1.513 78 G CA -0.794 44.312 45.100 0.010 0.000 0.851 78 G HN 0.311 nan 8.290 nan 0.000 0.548 79 D N 1.314 121.768 120.400 0.090 0.000 2.336 79 D HA 0.254 4.893 4.640 -0.001 0.000 0.249 79 D C 0.643 177.047 176.300 0.173 0.000 1.213 79 D CA 0.324 54.417 54.000 0.155 0.000 0.870 79 D CB 1.410 42.299 40.800 0.149 0.000 1.076 79 D HN 0.296 nan 8.370 nan 0.000 0.483 80 I N 2.342 123.046 120.570 0.224 0.000 2.337 80 I HA 0.136 4.305 4.170 -0.001 0.000 0.291 80 I C -0.003 176.381 176.117 0.444 0.000 1.046 80 I CA -0.468 60.974 61.300 0.236 0.000 1.324 80 I CB 0.836 38.781 38.000 -0.091 0.000 1.409 80 I HN -0.103 nan 8.210 nan 0.000 0.494 81 V N 7.095 127.223 119.914 0.357 0.000 2.588 81 V HA 0.295 4.414 4.120 -0.001 0.000 0.304 81 V C -0.270 175.978 176.094 0.256 0.000 1.042 81 V CA -0.789 61.699 62.300 0.314 0.000 0.877 81 V CB 2.115 34.056 31.823 0.197 0.000 0.996 81 V HN 0.447 nan 8.190 nan 0.000 0.425 82 L N 4.412 125.747 121.223 0.188 0.000 2.360 82 L HA 0.599 4.938 4.340 -0.001 0.000 0.276 82 L C 1.050 177.898 176.870 -0.035 0.000 1.121 82 L CA 0.886 55.676 54.840 -0.083 0.000 0.845 82 L CB 1.118 43.109 42.059 -0.114 0.000 1.143 82 L HN 0.787 nan 8.230 nan 0.000 0.452 83 A N 4.058 126.834 122.820 -0.072 0.000 1.924 83 A HA 0.176 4.496 4.320 -0.001 0.000 0.211 83 A C 0.255 177.809 177.584 -0.051 0.000 1.198 83 A CA 0.998 53.017 52.037 -0.029 0.000 0.657 83 A CB -0.232 18.764 19.000 -0.007 0.000 0.852 83 A HN 0.808 nan 8.150 nan 0.000 0.454 84 D N -2.402 117.943 120.400 -0.092 0.000 2.717 84 D HA 0.559 5.198 4.640 -0.001 0.000 0.223 84 D C -0.969 175.236 176.300 -0.159 0.000 1.240 84 D CA 0.120 54.055 54.000 -0.108 0.000 0.801 84 D CB 1.441 42.194 40.800 -0.078 0.000 1.556 84 D HN 0.435 nan 8.370 nan 0.000 0.462 85 A N 1.169 123.858 122.820 -0.219 0.000 2.587 85 A HA 0.698 5.017 4.320 -0.001 0.000 0.293 85 A C -1.853 175.495 177.584 -0.394 0.000 1.087 85 A CA -0.782 51.073 52.037 -0.303 0.000 0.692 85 A CB 1.652 20.500 19.000 -0.254 0.000 1.291 85 A HN 0.661 nan 8.150 nan 0.000 0.407 86 H N -0.383 118.484 119.070 -0.339 0.000 2.679 86 H HA 0.726 5.282 4.556 -0.001 0.000 0.360 86 H C -1.003 174.201 175.328 -0.206 0.000 1.105 86 H CA -0.272 55.658 56.048 -0.195 0.000 1.196 86 H CB 1.865 31.529 29.762 -0.163 0.000 1.636 86 H HN 0.717 nan 8.280 nan 0.000 0.531 87 I N 2.027 122.604 120.570 0.012 0.000 2.647 87 I HA 0.530 4.699 4.170 -0.001 0.000 0.295 87 I C -1.182 174.853 176.117 -0.137 0.000 1.078 87 I CA -0.757 60.516 61.300 -0.045 0.000 1.048 87 I CB 1.412 39.428 38.000 0.028 0.000 1.239 87 I HN 0.527 nan 8.210 nan 0.000 0.421 88 R N 6.074 126.455 120.500 -0.197 0.000 2.480 88 R HA 0.403 4.742 4.340 -0.001 0.000 0.306 88 R C -1.888 174.281 176.300 -0.219 0.000 0.958 88 R CA -0.639 55.382 56.100 -0.132 0.000 0.861 88 R CB 1.813 32.085 30.300 -0.047 0.000 1.171 88 R HN 0.491 nan 8.270 nan 0.000 0.445 89 Y N 3.594 123.909 120.300 0.024 0.000 2.404 89 Y HA 0.177 4.727 4.550 -0.001 0.000 0.344 89 Y C 1.209 177.111 175.900 0.003 0.000 0.970 89 Y CA -0.379 57.728 58.100 0.013 0.000 1.180 89 Y CB 0.950 39.417 38.460 0.012 0.000 1.138 89 Y HN 0.469 nan 8.280 nan 0.000 0.510 90 L N 2.380 123.665 121.223 0.104 0.000 2.298 90 L HA 0.428 4.767 4.340 -0.001 0.000 0.209 90 L C 0.843 177.748 176.870 0.059 0.000 1.084 90 L CA 0.273 55.148 54.840 0.058 0.000 0.816 90 L CB 0.154 42.219 42.059 0.010 0.000 0.967 90 L HN 0.647 nan 8.230 nan 0.000 0.460 91 A N -0.974 121.887 122.820 0.069 0.000 2.612 91 A HA 0.666 4.985 4.320 -0.001 0.000 0.293 91 A C -2.725 174.900 177.584 0.069 0.000 1.075 91 A CA -0.940 51.130 52.037 0.055 0.000 0.680 91 A CB 0.530 19.555 19.000 0.041 0.000 1.279 91 A HN -0.202 nan 8.150 nan 0.000 0.411 92 P HA 0.344 nan 4.420 nan 0.000 0.269 92 P C -0.728 176.615 177.300 0.071 0.000 1.209 92 P CA -0.130 63.007 63.100 0.062 0.000 0.776 92 P CB 0.733 32.458 31.700 0.041 0.000 0.876 93 V N 2.863 122.828 119.914 0.085 0.000 2.334 93 V HA 0.104 4.223 4.120 -0.001 0.000 0.267 93 V C 1.392 177.536 176.094 0.084 0.000 1.040 93 V CA 0.116 62.466 62.300 0.083 0.000 0.866 93 V CB 0.386 32.262 31.823 0.088 0.000 1.019 93 V HN 0.734 nan 8.190 nan 0.000 0.468 94 T N -0.016 114.583 114.554 0.075 0.000 3.107 94 T HA 0.188 4.538 4.350 -0.001 0.000 0.249 94 T C 0.633 175.372 174.700 0.066 0.000 1.096 94 T CA 0.460 62.604 62.100 0.074 0.000 1.012 94 T CB 0.059 68.964 68.868 0.063 0.000 0.977 94 T HN 0.767 nan 8.240 nan 0.000 0.527 95 S N -0.194 115.545 115.700 0.064 0.000 2.661 95 S HA 0.694 5.163 4.470 -0.001 0.000 0.268 95 S C -0.661 173.973 174.600 0.057 0.000 1.162 95 S CA -0.810 57.423 58.200 0.055 0.000 0.817 95 S CB 0.810 64.038 63.200 0.047 0.000 1.141 95 S HN 0.652 nan 8.310 nan 0.000 0.477 96 A N 2.479 125.328 122.820 0.048 0.000 2.563 96 A HA 0.487 4.807 4.320 -0.001 0.000 0.256 96 A C -1.729 175.892 177.584 0.062 0.000 1.056 96 A CA -0.098 51.968 52.037 0.048 0.000 0.775 96 A CB -1.044 17.980 19.000 0.040 0.000 0.973 96 A HN 0.643 nan 8.150 nan 0.000 0.516 97 P HA 0.350 nan 4.420 nan 0.000 0.281 97 P C -0.732 176.629 177.300 0.102 0.000 1.281 97 P CA -0.558 62.596 63.100 0.090 0.000 0.811 97 P CB 1.087 32.834 31.700 0.078 0.000 1.154 98 E N 0.103 120.393 120.200 0.150 0.000 2.155 98 E HA 0.397 4.746 4.350 -0.001 0.000 0.264 98 E C -1.334 175.396 176.600 0.218 0.000 0.886 98 E CA -0.795 55.702 56.400 0.162 0.000 0.752 98 E CB 1.083 30.875 29.700 0.153 0.000 1.133 98 E HN 0.075 nan 8.360 nan 0.000 0.414 99 V N 5.123 125.128 119.914 0.151 0.000 2.370 99 V HA 0.386 4.505 4.120 -0.001 0.000 0.283 99 V C -0.347 175.840 176.094 0.155 0.000 1.023 99 V CA -0.672 61.706 62.300 0.130 0.000 0.857 99 V CB 1.174 33.022 31.823 0.042 0.000 0.985 99 V HN 0.610 nan 8.190 nan 0.000 0.443 100 K N 3.573 124.096 120.400 0.205 0.000 2.316 100 K HA 0.850 5.169 4.320 -0.001 0.000 0.251 100 K C -1.324 175.385 176.600 0.182 0.000 0.934 100 K CA -0.810 55.595 56.287 0.197 0.000 0.802 100 K CB 2.947 35.581 32.500 0.223 0.000 1.171 100 K HN 0.420 nan 8.250 nan 0.000 0.426 101 V N 2.423 122.442 119.914 0.175 0.000 2.808 101 V HA 0.495 4.615 4.120 -0.001 0.000 0.308 101 V C -1.537 174.682 176.094 0.207 0.000 1.099 101 V CA -0.701 61.708 62.300 0.181 0.000 0.920 101 V CB 1.950 33.873 31.823 0.166 0.000 1.014 101 V HN 0.703 nan 8.190 nan 0.000 0.425 102 R N 4.735 125.357 120.500 0.204 0.000 2.664 102 R HA 0.387 4.726 4.340 -0.001 0.000 0.286 102 R C -1.001 175.467 176.300 0.279 0.000 0.967 102 R CA -0.588 55.646 56.100 0.224 0.000 0.933 102 R CB 1.930 32.323 30.300 0.156 0.000 1.146 102 R HN 0.833 nan 8.270 nan 0.000 0.468 103 W N 6.097 127.454 121.300 0.094 0.000 2.388 103 W HA 0.174 4.833 4.660 -0.002 0.000 0.308 103 W C -1.724 174.829 176.519 0.057 0.000 1.263 103 W CA -1.919 55.470 57.345 0.073 0.000 1.286 103 W CB 1.149 30.662 29.460 0.089 0.000 1.294 103 W HN 0.485 nan 8.180 nan 0.000 0.493 104 P HA -0.105 nan 4.420 nan 0.000 0.252 104 P C 0.039 177.058 177.300 -0.468 0.000 1.265 104 P CA 0.668 63.535 63.100 -0.388 0.000 0.775 104 P CB -0.073 31.416 31.700 -0.351 0.000 1.128 105 D N -0.704 119.284 120.400 -0.688 0.000 2.945 105 D HA -0.108 4.532 4.640 -0.001 0.000 0.225 105 D C -0.575 175.549 176.300 -0.292 0.000 1.158 105 D CA 0.794 54.627 54.000 -0.280 0.000 0.805 105 D CB -2.033 38.745 40.800 -0.038 0.000 1.098 105 D HN 0.127 nan 8.370 nan 0.000 0.426 106 T N 1.421 115.574 114.554 -0.669 0.000 2.926 106 T HA 0.148 4.497 4.350 -0.001 0.000 0.307 106 T C 0.629 175.321 174.700 -0.013 0.000 1.059 106 T CA -0.218 61.674 62.100 -0.346 0.000 1.122 106 T CB 0.463 69.042 68.868 -0.482 0.000 0.972 106 T HN 0.348 nan 8.240 nan 0.000 0.545 107 N N 3.638 122.352 118.700 0.024 0.000 2.458 107 N HA 0.066 4.805 4.740 -0.001 0.000 0.270 107 N C 0.023 175.603 175.510 0.116 0.000 1.102 107 N CA -0.359 52.744 53.050 0.089 0.000 0.967 107 N CB 1.023 39.537 38.487 0.044 0.000 1.078 107 N HN 0.545 nan 8.380 nan 0.000 0.471 108 L N 1.484 122.795 121.223 0.146 0.000 2.700 108 L HA 0.006 4.345 4.340 -0.001 0.000 0.234 108 L C 1.999 178.902 176.870 0.055 0.000 1.156 108 L CA -0.100 54.807 54.840 0.113 0.000 0.946 108 L CB -0.096 42.030 42.059 0.111 0.000 1.216 108 L HN 0.643 nan 8.230 nan 0.000 0.493 109 S N -0.008 115.721 115.700 0.048 0.000 2.400 109 S HA -0.086 4.383 4.470 -0.001 0.000 0.232 109 S C -0.561 174.052 174.600 0.021 0.000 1.025 109 S CA 0.695 58.911 58.200 0.027 0.000 0.993 109 S CB -1.312 61.903 63.200 0.025 0.000 0.808 109 S HN 0.227 nan 8.310 nan 0.000 0.478 110 P HA -0.057 nan 4.420 nan 0.000 0.216 110 P C 1.525 178.836 177.300 0.018 0.000 1.150 110 P CA 0.941 64.055 63.100 0.023 0.000 0.843 110 P CB -0.183 31.534 31.700 0.029 0.000 0.787 111 L N -0.974 120.259 121.223 0.017 0.000 2.131 111 L HA -0.219 4.120 4.340 -0.001 0.000 0.210 111 L C 2.455 179.325 176.870 -0.001 0.000 1.092 111 L CA 1.525 56.370 54.840 0.007 0.000 0.759 111 L CB -0.823 41.234 42.059 -0.003 0.000 0.903 111 L HN 0.055 nan 8.230 nan 0.000 0.435 112 Q N -0.425 119.374 119.800 -0.002 0.000 2.291 112 Q HA -0.143 4.197 4.340 -0.001 0.000 0.205 112 Q C 1.608 177.608 176.000 -0.002 0.000 0.970 112 Q CA 0.939 56.738 55.803 -0.006 0.000 0.876 112 Q CB 0.044 28.779 28.738 -0.006 0.000 0.935 112 Q HN 0.431 nan 8.270 nan 0.000 0.455 113 R N -0.486 120.016 120.500 0.004 0.000 2.426 113 R HA 0.124 4.463 4.340 -0.001 0.000 0.263 113 R C 0.454 176.758 176.300 0.007 0.000 0.961 113 R CA 0.363 56.467 56.100 0.005 0.000 1.086 113 R CB 0.592 30.896 30.300 0.008 0.000 1.186 113 R HN 0.285 nan 8.270 nan 0.000 0.537 114 G N 1.993 110.797 108.800 0.007 0.000 2.221 114 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.265 114 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.265 114 G C -0.180 174.728 174.900 0.014 0.000 1.041 114 G CA 0.172 45.278 45.100 0.009 0.000 0.807 114 G HN 0.128 nan 8.290 nan 0.000 0.502 115 R N -0.487 120.023 120.500 0.016 0.000 2.832 115 R HA 0.518 4.857 4.340 -0.001 0.000 0.271 115 R C 0.386 176.702 176.300 0.027 0.000 0.996 115 R CA -0.954 55.158 56.100 0.021 0.000 0.977 115 R CB 0.929 31.240 30.300 0.019 0.000 1.168 115 R HN 0.273 nan 8.270 nan 0.000 0.482 116 K N 0.806 121.225 120.400 0.032 0.000 2.326 116 K HA 0.398 4.717 4.320 -0.001 0.000 0.275 116 K C -0.321 176.305 176.600 0.044 0.000 1.018 116 K CA -0.044 56.267 56.287 0.041 0.000 0.962 116 K CB 0.988 33.515 32.500 0.044 0.000 0.953 116 K HN 0.611 nan 8.250 nan 0.000 0.475 117 A N 3.703 126.556 122.820 0.055 0.000 2.311 117 A HA 0.309 4.628 4.320 -0.001 0.000 0.306 117 A C -0.768 176.864 177.584 0.080 0.000 1.189 117 A CA -0.847 51.227 52.037 0.062 0.000 0.791 117 A CB 0.590 19.631 19.000 0.067 0.000 1.172 117 A HN 0.643 nan 8.150 nan 0.000 0.481 118 K N 0.819 121.260 120.400 0.068 0.000 2.118 118 K HA 0.616 4.935 4.320 -0.001 0.000 0.267 118 K C -1.095 175.548 176.600 0.071 0.000 0.991 118 K CA -0.540 55.794 56.287 0.079 0.000 0.916 118 K CB 2.175 34.707 32.500 0.054 0.000 1.041 118 K HN 0.435 nan 8.250 nan 0.000 0.455 119 V N 2.993 122.972 119.914 0.109 0.000 2.711 119 V HA 0.254 4.374 4.120 -0.001 0.000 0.304 119 V C -1.669 174.500 176.094 0.126 0.000 1.097 119 V CA -0.817 61.521 62.300 0.063 0.000 0.906 119 V CB 1.638 33.511 31.823 0.085 0.000 1.015 119 V HN 0.658 nan 8.190 nan 0.000 0.427 120 K N 7.377 127.800 120.400 0.039 0.000 2.253 120 K HA 0.665 4.984 4.320 -0.001 0.000 0.277 120 K C -1.065 175.580 176.600 0.076 0.000 1.053 120 K CA -0.305 56.023 56.287 0.070 0.000 0.892 120 K CB 1.505 34.009 32.500 0.007 0.000 1.102 120 K HN 0.562 nan 8.250 nan 0.000 0.469 121 L N 2.248 123.595 121.223 0.206 0.000 2.333 121 L HA 0.443 4.783 4.340 -0.001 0.000 0.269 121 L C -0.179 176.834 176.870 0.237 0.000 1.010 121 L CA -0.901 54.070 54.840 0.218 0.000 0.818 121 L CB 2.014 44.259 42.059 0.310 0.000 1.306 121 L HN 0.549 nan 8.230 nan 0.000 0.430 122 E N 1.210 121.529 120.200 0.199 0.000 2.199 122 E HA 0.613 4.962 4.350 -0.001 0.000 0.269 122 E C -1.470 175.278 176.600 0.247 0.000 0.899 122 E CA -0.662 55.857 56.400 0.200 0.000 0.772 122 E CB 3.046 32.814 29.700 0.114 0.000 1.155 122 E HN 0.164 nan 8.360 nan 0.000 0.408 123 V N 2.698 122.795 119.914 0.305 0.000 2.709 123 V HA 0.323 4.442 4.120 -0.001 0.000 0.308 123 V C -0.735 175.437 176.094 0.130 0.000 1.062 123 V CA -0.856 61.565 62.300 0.201 0.000 0.901 123 V CB 1.933 33.807 31.823 0.085 0.000 1.003 123 V HN 0.654 nan 8.190 nan 0.000 0.425 124 Q N 2.656 122.506 119.800 0.083 0.000 2.394 124 Q HA 0.734 5.073 4.340 -0.001 0.000 0.273 124 Q C -1.213 174.711 176.000 -0.127 0.000 1.089 124 Q CA -0.393 55.369 55.803 -0.069 0.000 0.812 124 Q CB 3.099 31.776 28.738 -0.101 0.000 1.353 124 Q HN 0.733 nan 8.270 nan 0.000 0.438 125 L N 2.592 123.623 121.223 -0.320 0.000 2.333 125 L HA 0.666 5.006 4.340 -0.001 0.000 0.280 125 L C -1.704 174.931 176.870 -0.392 0.000 1.004 125 L CA -0.458 54.265 54.840 -0.194 0.000 0.820 125 L CB 0.599 42.600 42.059 -0.098 0.000 1.247 125 L HN 0.554 nan 8.230 nan 0.000 0.416 126 F N 3.595 123.567 119.950 0.037 0.000 2.556 126 F HA 0.625 5.151 4.527 -0.001 0.000 0.327 126 F C -0.158 175.665 175.800 0.039 0.000 1.059 126 F CA -0.702 57.322 58.000 0.038 0.000 0.953 126 F CB 1.824 40.846 39.000 0.036 0.000 1.227 126 F HN 0.389 nan 8.300 nan 0.000 0.478 127 C N 2.440 121.877 119.300 0.227 0.000 2.516 127 C HA 0.445 4.904 4.460 -0.001 0.000 0.338 127 C C -0.785 174.283 174.990 0.129 0.000 1.132 127 C CA -0.790 58.314 59.018 0.144 0.000 1.310 127 C CB -0.508 27.292 27.740 0.100 0.000 1.898 127 C HN 0.923 nan 8.230 nan 0.000 0.452 128 D N 3.747 124.208 120.400 0.102 0.000 2.945 128 D HA -0.167 4.473 4.640 -0.001 0.000 0.225 128 D C 1.166 177.514 176.300 0.080 0.000 1.158 128 D CA 2.290 56.334 54.000 0.075 0.000 0.805 128 D CB -1.348 39.490 40.800 0.064 0.000 1.098 128 D HN 1.806 nan 8.370 nan 0.000 0.426 129 G N -1.224 107.638 108.800 0.103 0.000 2.179 129 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.260 129 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.260 129 G C 0.239 175.254 174.900 0.192 0.000 0.977 129 G CA 0.624 45.771 45.100 0.079 0.000 0.641 129 G HN 0.320 nan 8.290 nan 0.000 0.533 130 K N 0.157 120.696 120.400 0.231 0.000 2.185 130 K HA 0.551 4.871 4.320 -0.001 0.000 0.269 130 K C 0.089 176.845 176.600 0.260 0.000 0.987 130 K CA -1.087 55.338 56.287 0.229 0.000 0.865 130 K CB 2.089 34.664 32.500 0.125 0.000 1.090 130 K HN 0.244 nan 8.250 nan 0.000 0.450 131 L N 2.504 123.844 121.223 0.195 0.000 2.462 131 L HA -0.010 4.330 4.340 -0.001 0.000 0.272 131 L C 0.362 177.161 176.870 -0.119 0.000 1.166 131 L CA 0.606 55.342 54.840 -0.173 0.000 0.880 131 L CB 0.208 42.177 42.059 -0.150 0.000 1.142 131 L HN 0.713 nan 8.230 nan 0.000 0.473 132 C N 3.863 123.058 119.300 -0.175 0.000 3.270 132 C HA 0.767 5.227 4.460 -0.001 0.000 0.369 132 C C 0.688 175.643 174.990 -0.058 0.000 1.326 132 C CA 0.091 59.074 59.018 -0.058 0.000 1.846 132 C CB -0.709 27.031 27.740 0.001 0.000 2.534 132 C HN 0.942 nan 8.230 nan 0.000 0.649 133 A N 0.294 123.024 122.820 -0.149 0.000 2.604 133 A HA 0.713 5.032 4.320 -0.001 0.000 0.295 133 A C -1.740 175.743 177.584 -0.168 0.000 1.067 133 A CA -0.305 51.647 52.037 -0.142 0.000 0.683 133 A CB 0.927 19.849 19.000 -0.130 0.000 1.281 133 A HN 0.359 nan 8.150 nan 0.000 0.407 134 Q N 0.175 119.902 119.800 -0.121 0.000 2.356 134 Q HA 0.671 5.010 4.340 -0.001 0.000 0.270 134 Q C -1.744 174.279 176.000 0.038 0.000 1.058 134 Q CA -0.423 55.350 55.803 -0.050 0.000 0.802 134 Q CB 2.918 31.626 28.738 -0.050 0.000 1.303 134 Q HN 0.682 nan 8.270 nan 0.000 0.444 135 F N 1.427 121.329 119.950 -0.080 0.000 2.565 135 F HA 0.498 5.024 4.527 -0.001 0.000 0.313 135 F C -1.606 174.202 175.800 0.013 0.000 1.091 135 F CA -0.581 57.393 58.000 -0.043 0.000 0.915 135 F CB 1.829 40.782 39.000 -0.077 0.000 1.208 135 F HN 0.470 nan 8.300 nan 0.000 0.453 136 D N 3.039 123.108 120.400 -0.552 0.000 2.863 136 D HA 0.626 5.265 4.640 -0.001 0.000 0.245 136 D C -0.708 175.195 176.300 -0.662 0.000 1.211 136 D CA -0.483 53.315 54.000 -0.336 0.000 0.888 136 D CB 2.022 42.710 40.800 -0.186 0.000 1.483 136 D HN 0.841 nan 8.370 nan 0.000 0.533 137 G N 0.603 109.241 108.800 -0.269 0.000 2.682 137 G HA2 0.507 4.466 3.960 -0.001 0.000 0.300 137 G HA3 0.507 4.466 3.960 -0.001 0.000 0.300 137 G C -1.694 173.192 174.900 -0.024 0.000 1.391 137 G CA -0.811 44.150 45.100 -0.232 0.000 0.990 137 G HN 0.388 nan 8.290 nan 0.000 0.501 138 L N 2.034 123.177 121.223 -0.132 0.000 2.262 138 L HA 0.689 5.028 4.340 -0.001 0.000 0.288 138 L C -1.377 175.441 176.870 -0.086 0.000 1.035 138 L CA -1.228 53.602 54.840 -0.016 0.000 0.820 138 L CB 0.079 42.133 42.059 -0.008 0.000 1.204 138 L HN 0.462 nan 8.230 nan 0.000 0.424 139 Y N 3.715 124.086 120.300 0.117 0.000 2.387 139 Y HA 0.672 5.221 4.550 -0.001 0.000 0.336 139 Y C -0.095 175.868 175.900 0.106 0.000 1.067 139 Y CA -0.739 57.445 58.100 0.140 0.000 1.114 139 Y CB 1.976 40.538 38.460 0.171 0.000 1.208 139 Y HN 0.280 nan 8.280 nan 0.000 0.458 140 V N 2.039 122.102 119.914 0.248 0.000 2.487 140 V HA 0.372 4.491 4.120 -0.001 0.000 0.298 140 V C -0.476 175.716 176.094 0.163 0.000 1.028 140 V CA -0.833 61.567 62.300 0.166 0.000 0.860 140 V CB 1.779 33.670 31.823 0.113 0.000 0.991 140 V HN 0.768 nan 8.190 nan 0.000 0.427 141 S N 4.070 119.844 115.700 0.124 0.000 2.429 141 S HA 0.691 5.160 4.470 -0.001 0.000 0.302 141 S C -0.628 174.017 174.600 0.075 0.000 1.115 141 S CA -0.420 57.836 58.200 0.093 0.000 1.095 141 S CB 1.041 64.275 63.200 0.056 0.000 0.987 141 S HN 0.497 nan 8.310 nan 0.000 0.474 142 V N 7.636 127.596 119.914 0.077 0.000 2.435 142 V HA 0.441 4.560 4.120 -0.001 0.000 0.290 142 V C -2.237 173.887 176.094 0.051 0.000 1.030 142 V CA -2.203 60.135 62.300 0.063 0.000 0.881 142 V CB 1.364 33.229 31.823 0.071 0.000 0.983 142 V HN 0.716 nan 8.190 nan 0.000 0.445 143 P HA 0.020 nan 4.420 nan 0.000 0.264 143 P C -0.041 177.280 177.300 0.035 0.000 1.179 143 P CA 0.127 63.243 63.100 0.028 0.000 0.763 143 P CB 0.381 32.095 31.700 0.023 0.000 0.806 144 K N 0.000 120.418 120.400 0.031 0.000 2.780 144 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 144 K CA 0.000 56.310 56.287 0.038 0.000 0.838 144 K CB 0.000 32.519 32.500 0.032 0.000 1.064 144 K HN 0.000 nan 8.250 nan 0.000 0.543