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 3k0l_1_B DATA FIRST_RESID 10 DATA SEQUENCE KREEEPRLSY XIARVDRIIS KYLTEHLSAL EISLPQFTAL SVLAAKPNLS DATA SEQUENCE NAKLAERSFI KPQSANKILQ DLLANGWIEK APDXXXXRRI LVTVTPSGLD DATA SEQUENCE KLNQCNQVVQ QLEAQXLQGV DINLAFLIRN NLELXVKNLS TFSS 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 10 K HA 0.000 nan 4.320 nan 0.000 0.191 10 K C 0.000 176.599 176.600 -0.002 0.000 0.988 10 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 10 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 11 R N 2.068 122.567 120.500 -0.002 0.000 2.248 11 R HA 0.147 4.486 4.340 -0.001 0.000 0.328 11 R C -0.781 175.518 176.300 -0.003 0.000 1.067 11 R CA -0.111 55.988 56.100 -0.002 0.000 0.924 11 R CB 0.392 30.691 30.300 -0.001 0.000 1.013 11 R HN 0.345 nan 8.270 nan 0.000 0.454 12 E N 2.582 122.780 120.200 -0.003 0.000 2.292 12 E HA -0.073 4.276 4.350 -0.001 0.000 0.265 12 E C 0.465 177.063 176.600 -0.004 0.000 1.093 12 E CA 0.075 56.473 56.400 -0.004 0.000 0.922 12 E CB 0.674 30.372 29.700 -0.004 0.000 1.001 12 E HN 0.487 nan 8.360 nan 0.000 0.444 13 E N 2.219 122.415 120.200 -0.008 0.000 2.208 13 E HA -0.086 4.264 4.350 -0.001 0.000 0.193 13 E C -0.034 176.560 176.600 -0.009 0.000 0.988 13 E CA 0.801 57.197 56.400 -0.008 0.000 0.828 13 E CB 0.382 30.076 29.700 -0.011 0.000 0.763 13 E HN 0.432 nan 8.360 nan 0.000 0.478 14 E N 1.539 121.730 120.200 -0.016 0.000 2.191 14 E HA 0.258 4.608 4.350 -0.001 0.000 0.278 14 E C -2.029 174.564 176.600 -0.011 0.000 0.972 14 E CA -2.134 54.251 56.400 -0.026 0.000 0.804 14 E CB 1.135 30.808 29.700 -0.045 0.000 1.110 14 E HN 0.067 nan 8.360 nan 0.000 0.394 15 P HA 0.251 nan 4.420 nan 0.000 0.274 15 P C -0.202 177.126 177.300 0.046 0.000 1.237 15 P CA -0.591 62.513 63.100 0.006 0.000 0.793 15 P CB 0.846 32.597 31.700 0.086 0.000 0.977 16 R N 0.961 121.495 120.500 0.056 0.000 2.641 16 R HA 0.095 4.434 4.340 -0.001 0.000 0.269 16 R C 1.260 177.615 176.300 0.092 0.000 1.074 16 R CA -0.660 55.478 56.100 0.063 0.000 1.133 16 R CB -0.292 30.038 30.300 0.050 0.000 1.029 16 R HN 0.470 nan 8.270 nan 0.000 0.488 17 L N 2.363 123.613 121.223 0.046 0.000 2.042 17 L HA -0.240 4.100 4.340 -0.001 0.000 0.210 17 L C 2.016 178.896 176.870 0.017 0.000 1.076 17 L CA 2.382 57.237 54.840 0.025 0.000 0.749 17 L CB -0.826 41.236 42.059 0.006 0.000 0.893 17 L HN 0.813 nan 8.230 nan 0.000 0.432 18 S N -1.794 113.920 115.700 0.022 0.000 2.382 18 S HA -0.221 4.248 4.470 -0.001 0.000 0.228 18 S C 1.237 175.843 174.600 0.011 0.000 1.027 18 S CA 0.534 58.735 58.200 0.002 0.000 0.991 18 S CB -1.114 62.085 63.200 -0.001 0.000 0.823 18 S HN 0.508 nan 8.310 nan 0.000 0.469 22 A N 1.285 123.972 122.820 -0.223 0.000 1.902 22 A HA -0.112 4.208 4.320 -0.001 0.000 0.217 22 A C 2.171 179.591 177.584 -0.274 0.000 1.181 22 A CA 1.550 53.444 52.037 -0.238 0.000 0.623 22 A CB -0.454 18.400 19.000 -0.243 0.000 0.818 22 A HN 0.282 nan 8.150 nan 0.000 0.443 23 R N -0.529 119.732 120.500 -0.399 0.000 2.083 23 R HA -0.122 4.218 4.340 -0.001 0.000 0.237 23 R C 2.109 178.303 176.300 -0.176 0.000 1.137 23 R CA 1.779 57.685 56.100 -0.323 0.000 0.951 23 R CB -0.698 29.384 30.300 -0.362 0.000 0.851 23 R HN 0.432 nan 8.270 nan 0.000 0.434 24 V N 1.147 120.967 119.914 -0.156 0.000 2.358 24 V HA -0.234 3.885 4.120 -0.001 0.000 0.246 24 V C 2.010 178.045 176.094 -0.098 0.000 1.047 24 V CA 2.094 64.330 62.300 -0.107 0.000 1.035 24 V CB -0.641 31.124 31.823 -0.096 0.000 0.658 24 V HN 0.378 nan 8.190 nan 0.000 0.452 25 D N 0.137 120.465 120.400 -0.119 0.000 2.133 25 D HA -0.241 4.398 4.640 -0.001 0.000 0.195 25 D C 2.313 178.564 176.300 -0.081 0.000 0.997 25 D CA 1.477 55.408 54.000 -0.114 0.000 0.840 25 D CB -0.012 40.695 40.800 -0.154 0.000 0.947 25 D HN 0.184 nan 8.370 nan 0.000 0.452 26 R N 0.045 120.496 120.500 -0.082 0.000 2.073 26 R HA 0.009 4.349 4.340 -0.001 0.000 0.229 26 R C 2.620 178.913 176.300 -0.013 0.000 1.120 26 R CA 0.708 56.779 56.100 -0.049 0.000 0.967 26 R CB -0.857 29.408 30.300 -0.058 0.000 0.862 26 R HN 0.431 nan 8.270 nan 0.000 0.436 27 I N 0.631 121.191 120.570 -0.017 0.000 2.226 27 I HA -0.250 3.919 4.170 -0.001 0.000 0.245 27 I C 2.317 178.466 176.117 0.053 0.000 1.100 27 I CA 1.212 62.525 61.300 0.021 0.000 1.374 27 I CB -0.299 37.705 38.000 0.007 0.000 1.057 27 I HN 0.022 nan 8.210 nan 0.000 0.413 28 I N 0.222 120.799 120.570 0.011 0.000 2.179 28 I HA -0.277 3.893 4.170 -0.001 0.000 0.242 28 I C 2.618 178.791 176.117 0.094 0.000 1.088 28 I CA 1.359 62.671 61.300 0.021 0.000 1.357 28 I CB -0.278 37.706 38.000 -0.026 0.000 1.051 28 I HN 0.166 nan 8.210 nan 0.000 0.409 29 S N 0.431 116.171 115.700 0.067 0.000 2.370 29 S HA -0.259 4.211 4.470 -0.001 0.000 0.226 29 S C 1.988 176.657 174.600 0.115 0.000 1.033 29 S CA 1.442 59.697 58.200 0.091 0.000 1.011 29 S CB -0.316 62.915 63.200 0.051 0.000 0.852 29 S HN 0.373 nan 8.310 nan 0.000 0.457 30 K N 0.062 120.523 120.400 0.101 0.000 2.097 30 K HA -0.139 4.181 4.320 -0.001 0.000 0.206 30 K C 2.041 178.722 176.600 0.134 0.000 1.049 30 K CA 1.122 57.463 56.287 0.090 0.000 0.933 30 K CB -0.221 32.319 32.500 0.066 0.000 0.717 30 K HN 0.530 nan 8.250 nan 0.000 0.442 31 Y N 1.010 121.349 120.300 0.065 0.000 2.184 31 Y HA -0.147 4.402 4.550 -0.001 0.000 0.290 31 Y C 1.800 177.809 175.900 0.181 0.000 1.129 31 Y CA 1.277 59.460 58.100 0.138 0.000 1.144 31 Y CB -0.005 38.524 38.460 0.115 0.000 0.995 31 Y HN -0.047 nan 8.280 nan 0.000 0.513 32 L N -0.557 120.936 121.223 0.450 0.000 2.046 32 L HA -0.237 4.103 4.340 -0.001 0.000 0.208 32 L C 2.350 179.316 176.870 0.160 0.000 1.077 32 L CA 1.780 56.806 54.840 0.310 0.000 0.747 32 L CB -0.989 41.219 42.059 0.249 0.000 0.896 32 L HN 0.240 nan 8.230 nan 0.000 0.432 33 T N -0.603 114.024 114.554 0.122 0.000 2.720 33 T HA -0.209 4.140 4.350 -0.001 0.000 0.268 33 T C 1.744 176.437 174.700 -0.011 0.000 1.037 33 T CA 1.513 63.650 62.100 0.061 0.000 1.144 33 T CB -0.142 68.758 68.868 0.053 0.000 0.864 33 T HN 0.411 nan 8.240 nan 0.000 0.444 34 E N -0.261 119.891 120.200 -0.080 0.000 2.158 34 E HA -0.060 4.290 4.350 -0.001 0.000 0.191 34 E C 1.834 178.227 176.600 -0.346 0.000 0.982 34 E CA 0.784 57.040 56.400 -0.239 0.000 0.823 34 E CB -0.017 29.468 29.700 -0.359 0.000 0.766 34 E HN 0.641 nan 8.360 nan 0.000 0.468 35 H N -0.582 118.391 119.070 -0.163 0.000 2.563 35 H HA 0.160 4.715 4.556 -0.001 0.000 0.264 35 H C 1.594 176.866 175.328 -0.093 0.000 0.957 35 H CA 0.346 56.300 56.048 -0.157 0.000 1.173 35 H CB 0.462 30.094 29.762 -0.216 0.000 1.420 35 H HN 0.033 nan 8.280 nan 0.000 0.551 36 L N -0.113 121.119 121.223 0.016 0.000 2.354 36 L HA -0.027 4.312 4.340 -0.001 0.000 0.212 36 L C 2.331 179.190 176.870 -0.017 0.000 1.091 36 L CA 0.707 55.531 54.840 -0.028 0.000 0.828 36 L CB -0.167 41.870 42.059 -0.036 0.000 0.973 36 L HN 0.332 nan 8.230 nan 0.000 0.461 37 S N 0.959 116.649 115.700 -0.018 0.000 2.387 37 S HA -0.234 4.235 4.470 -0.001 0.000 0.230 37 S C 2.074 176.670 174.600 -0.006 0.000 1.035 37 S CA 1.121 59.315 58.200 -0.009 0.000 1.014 37 S CB -0.401 62.783 63.200 -0.027 0.000 0.836 37 S HN 0.351 nan 8.310 nan 0.000 0.466 38 A N 1.233 124.040 122.820 -0.021 0.000 2.121 38 A HA 0.306 4.626 4.320 -0.001 0.000 0.218 38 A C 2.047 179.630 177.584 -0.001 0.000 1.154 38 A CA 0.889 52.920 52.037 -0.011 0.000 0.679 38 A CB -0.609 18.381 19.000 -0.015 0.000 0.795 38 A HN 0.611 nan 8.150 nan 0.000 0.458 39 L N -0.895 120.323 121.223 -0.009 0.000 2.611 39 L HA 0.098 4.438 4.340 -0.001 0.000 0.229 39 L C 0.013 176.907 176.870 0.040 0.000 1.137 39 L CA -0.180 54.653 54.840 -0.011 0.000 0.901 39 L CB -0.225 41.789 42.059 -0.075 0.000 1.098 39 L HN 0.211 nan 8.230 nan 0.000 0.456 40 E N 1.097 121.335 120.200 0.063 0.000 2.297 40 E HA -0.210 4.140 4.350 -0.001 0.000 0.228 40 E C -0.375 176.355 176.600 0.215 0.000 1.213 40 E CA 0.863 57.336 56.400 0.122 0.000 0.712 40 E CB -1.333 28.445 29.700 0.130 0.000 1.202 40 E HN 0.501 nan 8.360 nan 0.000 0.376 41 I N -0.092 120.565 120.570 0.145 0.000 2.656 41 I HA 0.209 4.378 4.170 -0.001 0.000 0.292 41 I C 0.274 176.466 176.117 0.126 0.000 1.144 41 I CA -0.472 60.938 61.300 0.182 0.000 1.038 41 I CB 1.409 39.409 38.000 0.000 0.000 1.244 41 I HN 0.097 nan 8.210 nan 0.000 0.420 42 S N 5.919 121.715 115.700 0.160 0.000 2.614 42 S HA 0.157 4.627 4.470 -0.001 0.000 0.265 42 S C 0.880 175.581 174.600 0.167 0.000 1.303 42 S CA -0.592 57.688 58.200 0.134 0.000 1.000 42 S CB 1.516 64.791 63.200 0.124 0.000 0.935 42 S HN 0.721 nan 8.310 nan 0.000 0.551 43 L N 1.740 123.061 121.223 0.163 0.000 2.012 43 L HA 0.113 4.452 4.340 -0.001 0.000 0.210 43 L C -1.093 175.897 176.870 0.200 0.000 1.073 43 L CA 1.814 56.789 54.840 0.225 0.000 0.748 43 L CB -1.796 40.377 42.059 0.189 0.000 0.891 43 L HN 0.550 nan 8.230 nan 0.000 0.431 44 P HA -0.168 nan 4.420 nan 0.000 0.217 44 P C 1.501 178.846 177.300 0.074 0.000 1.150 44 P CA 1.425 64.578 63.100 0.088 0.000 0.832 44 P CB -0.031 31.719 31.700 0.082 0.000 0.787 45 Q N -1.966 117.913 119.800 0.131 0.000 2.119 45 Q HA -0.161 4.179 4.340 -0.001 0.000 0.201 45 Q C 1.972 178.060 176.000 0.146 0.000 0.972 45 Q CA 1.114 57.015 55.803 0.162 0.000 0.847 45 Q CB -0.617 28.276 28.738 0.257 0.000 0.903 45 Q HN 0.234 nan 8.270 nan 0.000 0.433 46 F N 1.134 121.084 119.950 -0.001 0.000 2.113 46 F HA -0.143 4.383 4.527 -0.001 0.000 0.297 46 F C 2.000 177.775 175.800 -0.042 0.000 1.103 46 F CA 1.742 59.709 58.000 -0.055 0.000 1.248 46 F CB -0.784 38.190 39.000 -0.044 0.000 0.999 46 F HN -0.114 nan 8.300 nan 0.000 0.475 47 T N 1.306 115.608 114.554 -0.419 0.000 2.684 47 T HA -0.204 4.146 4.350 -0.001 0.000 0.267 47 T C 2.282 176.763 174.700 -0.364 0.000 1.036 47 T CA 1.898 63.680 62.100 -0.529 0.000 1.148 47 T CB -1.078 67.611 68.868 -0.298 0.000 0.863 47 T HN 0.390 nan 8.240 nan 0.000 0.436 48 A N 1.241 123.939 122.820 -0.203 0.000 1.883 48 A HA -0.034 4.285 4.320 -0.001 0.000 0.217 48 A C 2.267 179.788 177.584 -0.105 0.000 1.186 48 A CA 1.396 53.351 52.037 -0.135 0.000 0.624 48 A CB -0.897 18.072 19.000 -0.051 0.000 0.822 48 A HN 0.390 nan 8.150 nan 0.000 0.444 49 L N 0.065 121.247 121.223 -0.069 0.000 2.083 49 L HA -0.114 4.225 4.340 -0.001 0.000 0.209 49 L C 2.537 179.357 176.870 -0.084 0.000 1.083 49 L CA 2.461 57.283 54.840 -0.030 0.000 0.752 49 L CB -0.627 41.440 42.059 0.014 0.000 0.899 49 L HN 0.315 nan 8.230 nan 0.000 0.433 50 S N -1.389 114.193 115.700 -0.195 0.000 2.355 50 S HA -0.143 4.326 4.470 -0.001 0.000 0.222 50 S C 1.970 176.478 174.600 -0.153 0.000 1.031 50 S CA 1.355 59.433 58.200 -0.205 0.000 0.993 50 S CB -0.392 62.563 63.200 -0.409 0.000 0.859 50 S HN 0.326 nan 8.310 nan 0.000 0.453 51 V N 2.072 121.877 119.914 -0.182 0.000 2.343 51 V HA -0.126 3.994 4.120 -0.001 0.000 0.247 51 V C 2.131 178.173 176.094 -0.087 0.000 1.051 51 V CA 1.470 63.686 62.300 -0.141 0.000 1.036 51 V CB -0.636 31.081 31.823 -0.177 0.000 0.654 51 V HN 0.412 nan 8.190 nan 0.000 0.451 52 L N -0.185 120.996 121.223 -0.071 0.000 2.141 52 L HA -0.108 4.231 4.340 -0.001 0.000 0.209 52 L C 2.672 179.528 176.870 -0.023 0.000 1.094 52 L CA 1.228 56.047 54.840 -0.036 0.000 0.763 52 L CB -0.725 41.325 42.059 -0.014 0.000 0.908 52 L HN 0.357 nan 8.230 nan 0.000 0.437 53 A N 0.226 123.030 122.820 -0.027 0.000 1.877 53 A HA -0.194 4.125 4.320 -0.001 0.000 0.216 53 A C 2.525 180.099 177.584 -0.015 0.000 1.186 53 A CA 1.846 53.874 52.037 -0.014 0.000 0.620 53 A CB -0.701 18.291 19.000 -0.014 0.000 0.822 53 A HN 0.388 nan 8.150 nan 0.000 0.443 54 A N -0.971 121.833 122.820 -0.027 0.000 1.930 54 A HA 0.026 4.345 4.320 -0.001 0.000 0.217 54 A C 1.093 178.666 177.584 -0.019 0.000 1.175 54 A CA 1.362 53.386 52.037 -0.022 0.000 0.627 54 A CB -0.093 18.889 19.000 -0.031 0.000 0.815 54 A HN 0.460 nan 8.150 nan 0.000 0.443 55 K N -1.050 119.335 120.400 -0.025 0.000 2.865 55 K HA 0.268 4.587 4.320 -0.001 0.000 0.215 55 K C -2.705 173.884 176.600 -0.019 0.000 1.120 55 K CA -1.379 54.895 56.287 -0.021 0.000 1.037 55 K CB 1.809 34.294 32.500 -0.026 0.000 1.233 55 K HN -0.001 nan 8.250 nan 0.000 0.577 56 P HA -0.105 nan 4.420 nan 0.000 0.221 56 P C -0.533 176.764 177.300 -0.006 0.000 1.150 56 P CA 0.850 63.946 63.100 -0.007 0.000 0.800 56 P CB 0.171 31.871 31.700 -0.000 0.000 0.787 57 N N 0.730 119.425 118.700 -0.007 0.000 2.558 57 N HA 0.386 5.125 4.740 -0.001 0.000 0.233 57 N C -0.746 174.757 175.510 -0.010 0.000 1.038 57 N CA -0.071 52.975 53.050 -0.007 0.000 0.934 57 N CB 0.362 38.846 38.487 -0.005 0.000 1.175 57 N HN -0.057 nan 8.380 nan 0.000 0.512 58 L N 0.974 122.190 121.223 -0.012 0.000 2.526 58 L HA 0.371 4.711 4.340 -0.001 0.000 0.263 58 L C -0.143 176.718 176.870 -0.014 0.000 0.943 58 L CA -0.479 54.351 54.840 -0.016 0.000 0.859 58 L CB 1.828 43.872 42.059 -0.025 0.000 1.313 58 L HN 0.521 nan 8.230 nan 0.000 0.406 59 S N 2.101 117.793 115.700 -0.013 0.000 2.593 59 S HA 0.195 4.665 4.470 -0.001 0.000 0.269 59 S C 0.893 175.485 174.600 -0.013 0.000 1.334 59 S CA -0.200 57.993 58.200 -0.011 0.000 1.015 59 S CB 0.578 63.773 63.200 -0.009 0.000 0.912 59 S HN 0.660 nan 8.310 nan 0.000 0.541 60 N N 1.334 120.028 118.700 -0.010 0.000 2.205 60 N HA -0.068 4.672 4.740 -0.001 0.000 0.186 60 N C 1.873 177.376 175.510 -0.012 0.000 1.015 60 N CA 1.619 54.663 53.050 -0.011 0.000 0.862 60 N CB -0.839 37.644 38.487 -0.006 0.000 0.986 60 N HN 0.788 nan 8.380 nan 0.000 0.429 61 A N 0.545 123.360 122.820 -0.009 0.000 1.855 61 A HA -0.120 4.200 4.320 -0.001 0.000 0.215 61 A C 2.133 179.710 177.584 -0.011 0.000 1.191 61 A CA 1.343 53.376 52.037 -0.006 0.000 0.613 61 A CB -0.459 18.539 19.000 -0.003 0.000 0.829 61 A HN 0.207 nan 8.150 nan 0.000 0.442 62 K N -0.917 119.474 120.400 -0.016 0.000 2.026 62 K HA -0.133 4.187 4.320 -0.001 0.000 0.208 62 K C 1.952 178.526 176.600 -0.043 0.000 1.048 62 K CA 1.465 57.739 56.287 -0.022 0.000 0.929 62 K CB -0.309 32.179 32.500 -0.020 0.000 0.713 62 K HN 0.354 nan 8.250 nan 0.000 0.439 63 L N 0.910 122.105 121.223 -0.047 0.000 2.012 63 L HA -0.168 4.171 4.340 -0.001 0.000 0.210 63 L C 2.139 178.956 176.870 -0.088 0.000 1.073 63 L CA 2.142 56.940 54.840 -0.070 0.000 0.748 63 L CB -0.711 41.317 42.059 -0.052 0.000 0.891 63 L HN 0.182 nan 8.230 nan 0.000 0.431 64 A N -0.203 122.585 122.820 -0.053 0.000 1.908 64 A HA -0.291 4.029 4.320 -0.001 0.000 0.218 64 A C 2.216 179.771 177.584 -0.048 0.000 1.181 64 A CA 1.980 53.992 52.037 -0.043 0.000 0.627 64 A CB -0.801 18.193 19.000 -0.011 0.000 0.818 64 A HN 0.765 nan 8.150 nan 0.000 0.445 65 E N -0.516 119.664 120.200 -0.034 0.000 2.112 65 E HA -0.129 4.221 4.350 -0.001 0.000 0.190 65 E C 1.952 178.513 176.600 -0.066 0.000 0.979 65 E CA 0.861 57.264 56.400 0.006 0.000 0.814 65 E CB -0.274 29.445 29.700 0.031 0.000 0.762 65 E HN 0.534 nan 8.360 nan 0.000 0.460 66 R N 0.238 120.643 120.500 -0.159 0.000 2.316 66 R HA 0.141 4.480 4.340 -0.001 0.000 0.202 66 R C 1.301 177.173 176.300 -0.713 0.000 1.029 66 R CA 0.944 56.867 56.100 -0.295 0.000 1.018 66 R CB 0.215 30.405 30.300 -0.183 0.000 0.888 66 R HN 0.109 nan 8.270 nan 0.000 0.471 67 S N -0.238 115.100 115.700 -0.604 0.000 2.539 67 S HA 0.116 4.586 4.470 -0.001 0.000 0.221 67 S C -0.510 173.724 174.600 -0.609 0.000 0.987 67 S CA -0.348 57.460 58.200 -0.655 0.000 0.929 67 S CB 0.330 63.360 63.200 -0.283 0.000 0.832 67 S HN 0.290 nan 8.310 nan 0.000 0.492 68 F N 1.001 120.942 119.950 -0.015 0.000 3.071 68 F HA -0.184 4.343 4.527 -0.001 0.000 0.295 68 F C 0.056 175.857 175.800 0.003 0.000 0.919 68 F CA -0.200 57.797 58.000 -0.006 0.000 1.050 68 F CB -2.522 36.473 39.000 -0.008 0.000 1.040 68 F HN 0.285 nan 8.300 nan 0.000 0.692 69 I N -1.435 119.194 120.570 0.098 0.000 2.689 69 I HA 0.596 4.765 4.170 -0.001 0.000 0.299 69 I C 0.229 176.378 176.117 0.054 0.000 1.059 69 I CA -1.492 59.850 61.300 0.069 0.000 1.055 69 I CB 2.211 40.231 38.000 0.034 0.000 1.243 69 I HN 0.086 nan 8.210 nan 0.000 0.425 70 K N 3.177 123.607 120.400 0.049 0.000 2.436 70 K HA 0.278 4.597 4.320 -0.001 0.000 0.275 70 K C -2.210 174.406 176.600 0.027 0.000 0.999 70 K CA -1.109 55.202 56.287 0.039 0.000 0.980 70 K CB 0.301 32.822 32.500 0.035 0.000 0.919 70 K HN 0.345 nan 8.250 nan 0.000 0.484 71 P HA -0.250 nan 4.420 nan 0.000 0.219 71 P C 1.207 178.514 177.300 0.012 0.000 1.146 71 P CA 1.265 64.374 63.100 0.014 0.000 0.808 71 P CB 0.034 31.742 31.700 0.014 0.000 0.779 72 Q N -0.539 119.270 119.800 0.014 0.000 2.230 72 Q HA -0.025 4.315 4.340 -0.001 0.000 0.202 72 Q C 1.403 177.411 176.000 0.012 0.000 0.963 72 Q CA 1.610 57.420 55.803 0.012 0.000 0.866 72 Q CB -1.295 27.451 28.738 0.013 0.000 0.931 72 Q HN 0.225 nan 8.270 nan 0.000 0.452 73 S N 1.202 116.912 115.700 0.016 0.000 2.603 73 S HA 0.310 4.779 4.470 -0.001 0.000 0.220 73 S C 1.931 176.539 174.600 0.014 0.000 0.967 73 S CA 0.363 58.573 58.200 0.017 0.000 0.920 73 S CB 0.061 63.275 63.200 0.023 0.000 0.773 73 S HN 0.529 nan 8.310 nan 0.000 0.529 74 A N 3.419 126.244 122.820 0.009 0.000 1.908 74 A HA -0.186 4.133 4.320 -0.001 0.000 0.218 74 A C 2.131 179.718 177.584 0.005 0.000 1.181 74 A CA 1.563 53.602 52.037 0.003 0.000 0.627 74 A CB -0.610 18.388 19.000 -0.003 0.000 0.818 74 A HN 0.448 nan 8.150 nan 0.000 0.445 75 N N -0.312 118.392 118.700 0.006 0.000 2.120 75 N HA -0.146 4.594 4.740 -0.001 0.000 0.188 75 N C 1.737 177.251 175.510 0.007 0.000 1.024 75 N CA 1.510 54.563 53.050 0.005 0.000 0.852 75 N CB -0.328 38.161 38.487 0.003 0.000 1.003 75 N HN 0.646 nan 8.380 nan 0.000 0.424 76 K N 0.842 121.248 120.400 0.010 0.000 2.032 76 K HA -0.084 4.236 4.320 -0.001 0.000 0.209 76 K C 1.891 178.502 176.600 0.019 0.000 1.048 76 K CA 0.895 57.189 56.287 0.012 0.000 0.927 76 K CB 0.014 32.523 32.500 0.016 0.000 0.712 76 K HN 0.037 nan 8.250 nan 0.000 0.441 77 I N 1.533 122.118 120.570 0.025 0.000 2.226 77 I HA -0.280 3.890 4.170 -0.001 0.000 0.245 77 I C 2.354 178.495 176.117 0.041 0.000 1.100 77 I CA 1.241 62.565 61.300 0.039 0.000 1.374 77 I CB -0.955 37.065 38.000 0.033 0.000 1.057 77 I HN 0.266 nan 8.210 nan 0.000 0.413 78 L N 0.306 121.544 121.223 0.025 0.000 2.012 78 L HA -0.280 4.060 4.340 -0.001 0.000 0.210 78 L C 2.728 179.608 176.870 0.015 0.000 1.073 78 L CA 1.635 56.489 54.840 0.024 0.000 0.748 78 L CB -0.691 41.375 42.059 0.012 0.000 0.891 78 L HN 0.277 nan 8.230 nan 0.000 0.431 79 Q N 0.416 120.219 119.800 0.004 0.000 2.135 79 Q HA -0.240 4.099 4.340 -0.001 0.000 0.204 79 Q C 1.632 177.614 176.000 -0.030 0.000 0.981 79 Q CA 2.090 57.885 55.803 -0.013 0.000 0.856 79 Q CB -0.235 28.496 28.738 -0.012 0.000 0.902 79 Q HN 0.436 nan 8.270 nan 0.000 0.425 80 D N 0.085 120.478 120.400 -0.013 0.000 2.097 80 D HA -0.136 4.503 4.640 -0.001 0.000 0.195 80 D C 1.975 178.230 176.300 -0.074 0.000 0.989 80 D CA 1.409 55.388 54.000 -0.034 0.000 0.827 80 D CB -0.242 40.576 40.800 0.030 0.000 0.966 80 D HN 0.347 nan 8.370 nan 0.000 0.456 81 L N 0.209 121.451 121.223 0.033 0.000 2.083 81 L HA -0.126 4.213 4.340 -0.001 0.000 0.209 81 L C 2.596 179.447 176.870 -0.031 0.000 1.083 81 L CA 0.634 55.538 54.840 0.107 0.000 0.752 81 L CB -0.436 41.742 42.059 0.197 0.000 0.899 81 L HN 0.018 nan 8.230 nan 0.000 0.433 82 L N -0.148 121.052 121.223 -0.039 0.000 2.027 82 L HA -0.153 4.186 4.340 -0.001 0.000 0.206 82 L C 2.911 179.701 176.870 -0.133 0.000 1.074 82 L CA 1.231 56.034 54.840 -0.062 0.000 0.745 82 L CB -0.694 41.345 42.059 -0.034 0.000 0.898 82 L HN 0.206 nan 8.230 nan 0.000 0.433 83 A N 0.172 122.900 122.820 -0.153 0.000 1.933 83 A HA -0.226 4.094 4.320 -0.001 0.000 0.218 83 A C 1.915 179.326 177.584 -0.288 0.000 1.175 83 A CA 2.146 54.077 52.037 -0.176 0.000 0.628 83 A CB -0.809 18.106 19.000 -0.142 0.000 0.814 83 A HN 0.528 nan 8.150 nan 0.000 0.444 84 N N -1.138 117.264 118.700 -0.497 0.000 2.515 84 N HA 0.259 4.999 4.740 -0.001 0.000 0.185 84 N C 0.950 175.979 175.510 -0.801 0.000 1.109 84 N CA 0.710 53.239 53.050 -0.869 0.000 0.903 84 N CB 0.093 37.479 38.487 -1.834 0.000 0.969 84 N HN 0.625 nan 8.380 nan 0.000 0.450 85 G N -0.402 108.141 108.800 -0.429 0.000 2.147 85 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.244 85 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.244 85 G C 0.304 175.204 174.900 -0.000 0.000 1.005 85 G CA 0.024 45.014 45.100 -0.183 0.000 0.713 85 G HN 0.348 nan 8.290 nan 0.000 0.515 86 W N -0.089 121.220 121.300 0.015 0.000 2.942 86 W HA 0.486 5.145 4.660 -0.001 0.000 0.263 86 W C 1.537 178.066 176.519 0.015 0.000 1.296 86 W CA 0.608 57.964 57.345 0.019 0.000 1.504 86 W CB -0.170 29.306 29.460 0.028 0.000 1.096 86 W HN 0.580 nan 8.180 nan 0.000 0.639 87 I N -0.840 119.849 120.570 0.199 0.000 3.074 87 I HA 0.597 4.767 4.170 -0.001 0.000 0.310 87 I C -0.584 175.571 176.117 0.062 0.000 1.153 87 I CA -1.044 60.324 61.300 0.115 0.000 0.993 87 I CB 2.293 40.350 38.000 0.096 0.000 1.237 87 I HN -0.191 nan 8.210 nan 0.000 0.443 88 E N 2.392 122.619 120.200 0.045 0.000 2.340 88 E HA 0.469 4.819 4.350 -0.001 0.000 0.273 88 E C -1.819 174.793 176.600 0.020 0.000 0.891 88 E CA -1.096 55.319 56.400 0.024 0.000 0.757 88 E CB 2.835 32.547 29.700 0.020 0.000 1.231 88 E HN 0.572 nan 8.360 nan 0.000 0.439 89 K N 1.046 121.453 120.400 0.012 0.000 2.293 89 K HA 0.672 4.991 4.320 -0.001 0.000 0.267 89 K C -1.182 175.421 176.600 0.006 0.000 1.010 89 K CA -0.552 55.740 56.287 0.009 0.000 0.875 89 K CB 1.761 34.265 32.500 0.006 0.000 1.106 89 K HN 0.649 nan 8.250 nan 0.000 0.450 90 A N 4.804 127.628 122.820 0.007 0.000 2.594 90 A HA 0.641 4.961 4.320 -0.001 0.000 0.295 90 A C -2.887 174.699 177.584 0.004 0.000 1.071 90 A CA -1.566 50.474 52.037 0.005 0.000 0.685 90 A CB 1.597 20.601 19.000 0.006 0.000 1.285 90 A HN 0.327 nan 8.150 nan 0.000 0.405 91 P HA 0.351 nan 4.420 nan 0.000 0.274 91 P C -0.187 177.115 177.300 0.003 0.000 1.256 91 P CA 0.568 63.669 63.100 0.003 0.000 0.795 91 P CB 0.372 32.074 31.700 0.002 0.000 1.038 98 R N 0.010 120.510 120.500 0.001 0.000 2.594 98 R HA 0.457 4.797 4.340 -0.001 0.000 0.265 98 R C -1.314 174.986 176.300 0.001 0.000 1.070 98 R CA -0.776 55.324 56.100 0.000 0.000 0.909 98 R CB 2.179 32.479 30.300 0.000 0.000 1.243 98 R HN 0.015 nan 8.270 nan 0.000 0.455 99 I N 4.317 124.888 120.570 0.001 0.000 2.406 99 I HA 0.056 4.226 4.170 -0.001 0.000 0.293 99 I C -0.219 175.900 176.117 0.002 0.000 1.101 99 I CA -0.133 61.168 61.300 0.002 0.000 1.334 99 I CB 0.260 38.260 38.000 0.001 0.000 1.421 99 I HN 0.278 nan 8.210 nan 0.000 0.513 100 L N 6.320 127.545 121.223 0.004 0.000 2.292 100 L HA 0.608 4.947 4.340 -0.001 0.000 0.284 100 L C -0.083 176.792 176.870 0.008 0.000 1.065 100 L CA -0.490 54.353 54.840 0.005 0.000 0.806 100 L CB 0.562 42.624 42.059 0.005 0.000 1.175 100 L HN 0.116 nan 8.230 nan 0.000 0.431 101 V N 2.864 122.783 119.914 0.008 0.000 2.488 101 V HA 0.355 4.474 4.120 -0.001 0.000 0.277 101 V C 0.434 176.538 176.094 0.017 0.000 1.046 101 V CA 0.060 62.368 62.300 0.014 0.000 0.986 101 V CB 1.005 32.836 31.823 0.013 0.000 0.989 101 V HN 0.971 nan 8.190 nan 0.000 0.475 102 T N 4.671 119.239 114.554 0.024 0.000 2.770 102 T HA 0.396 4.746 4.350 -0.001 0.000 0.283 102 T C -0.179 174.547 174.700 0.043 0.000 0.988 102 T CA -0.439 61.678 62.100 0.028 0.000 0.957 102 T CB 1.462 70.346 68.868 0.026 0.000 0.930 102 T HN 0.325 nan 8.240 nan 0.000 0.443 103 V N 5.117 125.058 119.914 0.044 0.000 2.446 103 V HA 0.182 4.302 4.120 -0.001 0.000 0.276 103 V C 1.445 177.578 176.094 0.066 0.000 1.030 103 V CA -0.479 61.859 62.300 0.063 0.000 1.033 103 V CB -0.070 31.781 31.823 0.047 0.000 0.993 103 V HN 1.108 nan 8.190 nan 0.000 0.477 104 T N 4.166 118.776 114.554 0.093 0.000 2.766 104 T HA 0.200 4.549 4.350 -0.001 0.000 0.295 104 T C -1.536 173.212 174.700 0.080 0.000 1.024 104 T CA -1.324 60.827 62.100 0.085 0.000 1.018 104 T CB 0.824 69.756 68.868 0.106 0.000 1.002 104 T HN 0.412 nan 8.240 nan 0.000 0.532 105 P HA -0.131 nan 4.420 nan 0.000 0.215 105 P C 2.033 179.376 177.300 0.071 0.000 1.157 105 P CA 1.452 64.585 63.100 0.056 0.000 0.868 105 P CB -0.251 31.477 31.700 0.047 0.000 0.788 106 S N -0.776 114.990 115.700 0.110 0.000 2.374 106 S HA -0.159 4.310 4.470 -0.001 0.000 0.227 106 S C 2.216 176.920 174.600 0.173 0.000 1.037 106 S CA 1.952 60.253 58.200 0.168 0.000 1.024 106 S CB -1.557 61.781 63.200 0.230 0.000 0.861 106 S HN 0.213 nan 8.310 nan 0.000 0.456 107 G N 1.220 110.142 108.800 0.203 0.000 2.418 107 G HA2 -0.095 3.864 3.960 -0.001 0.000 0.217 107 G HA3 -0.095 3.864 3.960 -0.001 0.000 0.217 107 G C 1.470 176.346 174.900 -0.040 0.000 1.158 107 G CA 0.949 46.100 45.100 0.086 0.000 0.771 107 G HN 0.531 nan 8.290 nan 0.000 0.545 108 L N 0.102 121.330 121.223 0.009 0.000 2.072 108 L HA 0.009 4.348 4.340 -0.001 0.000 0.205 108 L C 2.505 179.359 176.870 -0.027 0.000 1.079 108 L CA 1.398 56.234 54.840 -0.006 0.000 0.752 108 L CB -0.343 41.724 42.059 0.013 0.000 0.906 108 L HN 0.233 nan 8.230 nan 0.000 0.436 109 D N 0.114 120.503 120.400 -0.019 0.000 2.178 109 D HA -0.241 4.398 4.640 -0.001 0.000 0.201 109 D C 2.124 178.376 176.300 -0.080 0.000 0.980 109 D CA 1.008 54.991 54.000 -0.029 0.000 0.842 109 D CB 0.209 41.010 40.800 0.001 0.000 0.948 109 D HN -0.050 nan 8.370 nan 0.000 0.472 110 K N 0.280 120.585 120.400 -0.157 0.000 2.025 110 K HA -0.041 4.278 4.320 -0.001 0.000 0.207 110 K C 2.089 178.543 176.600 -0.245 0.000 1.049 110 K CA 1.042 57.151 56.287 -0.297 0.000 0.933 110 K CB -0.715 31.352 32.500 -0.723 0.000 0.714 110 K HN 0.240 nan 8.250 nan 0.000 0.438 111 L N 1.306 122.426 121.223 -0.172 0.000 2.013 111 L HA -0.272 4.068 4.340 -0.001 0.000 0.212 111 L C 2.584 179.435 176.870 -0.031 0.000 1.073 111 L CA 1.947 56.764 54.840 -0.039 0.000 0.753 111 L CB -0.707 41.357 42.059 0.008 0.000 0.890 111 L HN 0.506 nan 8.230 nan 0.000 0.432 112 N N -0.156 118.519 118.700 -0.042 0.000 2.104 112 N HA -0.252 4.487 4.740 -0.001 0.000 0.190 112 N C 1.798 177.270 175.510 -0.063 0.000 1.024 112 N CA 1.698 54.727 53.050 -0.035 0.000 0.853 112 N CB 0.015 38.487 38.487 -0.024 0.000 1.008 112 N HN 0.499 nan 8.380 nan 0.000 0.424 113 Q N 0.011 119.756 119.800 -0.091 0.000 2.050 113 Q HA -0.126 4.214 4.340 -0.001 0.000 0.202 113 Q C 2.602 178.504 176.000 -0.164 0.000 0.980 113 Q CA 1.851 57.589 55.803 -0.107 0.000 0.840 113 Q CB -0.196 28.477 28.738 -0.108 0.000 0.898 113 Q HN 0.523 nan 8.270 nan 0.000 0.424 114 C N 1.204 120.348 119.300 -0.259 0.000 2.413 114 C HA -0.109 4.350 4.460 -0.001 0.000 0.276 114 C C 2.256 177.031 174.990 -0.359 0.000 1.248 114 C CA 0.584 59.311 59.018 -0.485 0.000 1.742 114 C CB -1.226 25.914 27.740 -0.999 0.000 2.017 114 C HN 0.527 nan 8.230 nan 0.000 0.481 115 N N 0.836 119.448 118.700 -0.146 0.000 2.149 115 N HA -0.153 4.587 4.740 -0.001 0.000 0.188 115 N C 1.747 177.231 175.510 -0.044 0.000 1.019 115 N CA 1.228 54.263 53.050 -0.025 0.000 0.857 115 N CB -0.558 37.952 38.487 0.039 0.000 0.997 115 N HN 0.668 nan 8.380 nan 0.000 0.426 116 Q N 0.182 119.945 119.800 -0.061 0.000 2.096 116 Q HA -0.065 4.275 4.340 -0.001 0.000 0.204 116 Q C 2.056 178.021 176.000 -0.058 0.000 0.982 116 Q CA 1.073 56.846 55.803 -0.050 0.000 0.850 116 Q CB -0.019 28.692 28.738 -0.046 0.000 0.901 116 Q HN 0.154 nan 8.270 nan 0.000 0.422 117 V N -0.048 119.815 119.914 -0.085 0.000 2.358 117 V HA -0.224 3.895 4.120 -0.001 0.000 0.246 117 V C 2.183 178.251 176.094 -0.043 0.000 1.047 117 V CA 1.364 63.628 62.300 -0.059 0.000 1.035 117 V CB -0.389 31.388 31.823 -0.077 0.000 0.658 117 V HN 0.198 nan 8.190 nan 0.000 0.452 118 V N -0.473 119.402 119.914 -0.065 0.000 2.295 118 V HA -0.369 3.750 4.120 -0.001 0.000 0.246 118 V C 2.411 178.468 176.094 -0.061 0.000 1.049 118 V CA 2.436 64.715 62.300 -0.036 0.000 1.024 118 V CB -0.695 31.158 31.823 0.050 0.000 0.648 118 V HN 0.572 nan 8.190 nan 0.000 0.447 119 Q N -0.511 119.263 119.800 -0.043 0.000 2.096 119 Q HA -0.291 4.048 4.340 -0.001 0.000 0.204 119 Q C 2.351 178.313 176.000 -0.063 0.000 0.982 119 Q CA 2.098 57.875 55.803 -0.042 0.000 0.850 119 Q CB -0.075 28.650 28.738 -0.021 0.000 0.901 119 Q HN 0.737 nan 8.270 nan 0.000 0.422 120 Q N -0.205 119.555 119.800 -0.066 0.000 2.079 120 Q HA -0.164 4.176 4.340 -0.001 0.000 0.200 120 Q C 2.151 178.071 176.000 -0.134 0.000 0.974 120 Q CA 1.247 57.009 55.803 -0.069 0.000 0.840 120 Q CB -0.221 28.492 28.738 -0.042 0.000 0.898 120 Q HN 0.332 nan 8.270 nan 0.000 0.430 121 L N 1.411 122.489 121.223 -0.241 0.000 2.012 121 L HA -0.227 4.113 4.340 -0.001 0.000 0.210 121 L C 1.917 178.598 176.870 -0.315 0.000 1.073 121 L CA 1.924 56.451 54.840 -0.523 0.000 0.748 121 L CB -0.262 41.402 42.059 -0.659 0.000 0.891 121 L HN 0.154 nan 8.230 nan 0.000 0.431 122 E N -0.576 119.503 120.200 -0.201 0.000 2.106 122 E HA -0.159 4.190 4.350 -0.001 0.000 0.192 122 E C 2.158 178.686 176.600 -0.119 0.000 0.984 122 E CA 0.910 57.219 56.400 -0.152 0.000 0.806 122 E CB -0.265 29.361 29.700 -0.123 0.000 0.750 122 E HN 0.683 nan 8.360 nan 0.000 0.458 123 A N 1.412 124.174 122.820 -0.096 0.000 1.933 123 A HA -0.185 4.134 4.320 -0.001 0.000 0.218 123 A C 1.665 179.210 177.584 -0.064 0.000 1.175 123 A CA 0.867 52.866 52.037 -0.064 0.000 0.628 123 A CB -0.310 18.663 19.000 -0.045 0.000 0.814 123 A HN 0.224 nan 8.150 nan 0.000 0.444 127 Q N 1.657 121.437 119.800 -0.033 0.000 2.239 127 Q HA 0.213 4.552 4.340 -0.001 0.000 0.286 127 Q C 1.343 177.334 176.000 -0.015 0.000 1.102 127 Q CA 1.384 57.175 55.803 -0.020 0.000 0.936 127 Q CB 0.790 29.518 28.738 -0.017 0.000 1.127 127 Q HN 0.497 nan 8.270 nan 0.000 0.380 128 G N 1.858 110.652 108.800 -0.010 0.000 2.176 128 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.253 128 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.253 128 G C 0.045 174.941 174.900 -0.007 0.000 0.979 128 G CA 0.052 45.148 45.100 -0.006 0.000 0.641 128 G HN 0.461 nan 8.290 nan 0.000 0.530 129 V N 1.664 121.572 119.914 -0.010 0.000 2.394 129 V HA 0.431 4.550 4.120 -0.001 0.000 0.282 129 V C 0.450 176.545 176.094 0.002 0.000 1.031 129 V CA -1.094 61.201 62.300 -0.009 0.000 0.881 129 V CB 1.793 33.602 31.823 -0.023 0.000 0.982 129 V HN 0.363 nan 8.190 nan 0.000 0.451 130 D N 2.952 123.359 120.400 0.011 0.000 2.493 130 D HA -0.034 4.606 4.640 -0.001 0.000 0.240 130 D C 1.036 177.363 176.300 0.046 0.000 1.142 130 D CA -0.091 53.925 54.000 0.026 0.000 0.872 130 D CB 1.204 42.020 40.800 0.026 0.000 1.173 130 D HN 0.441 nan 8.370 nan 0.000 0.467 131 I N 4.838 125.450 120.570 0.070 0.000 2.248 131 I HA -0.305 3.865 4.170 -0.001 0.000 0.248 131 I C 1.820 178.074 176.117 0.228 0.000 1.107 131 I CA 1.297 62.681 61.300 0.140 0.000 1.373 131 I CB -0.350 37.747 38.000 0.162 0.000 1.055 131 I HN 0.448 nan 8.210 nan 0.000 0.418 132 N N 0.123 118.912 118.700 0.148 0.000 2.166 132 N HA -0.183 4.556 4.740 -0.001 0.000 0.186 132 N C 1.880 177.473 175.510 0.138 0.000 1.019 132 N CA 1.434 54.570 53.050 0.143 0.000 0.856 132 N CB -0.453 38.074 38.487 0.068 0.000 0.993 132 N HN 0.324 nan 8.380 nan 0.000 0.426 133 L N 1.431 122.705 121.223 0.084 0.000 2.093 133 L HA 0.034 4.374 4.340 -0.001 0.000 0.208 133 L C 2.211 179.099 176.870 0.031 0.000 1.085 133 L CA 1.268 56.138 54.840 0.049 0.000 0.755 133 L CB -0.873 41.200 42.059 0.024 0.000 0.904 133 L HN 0.074 nan 8.230 nan 0.000 0.435 134 A N -0.911 121.915 122.820 0.010 0.000 1.908 134 A HA -0.221 4.098 4.320 -0.001 0.000 0.218 134 A C 2.112 179.593 177.584 -0.172 0.000 1.181 134 A CA 2.066 54.039 52.037 -0.108 0.000 0.627 134 A CB -1.067 17.825 19.000 -0.180 0.000 0.818 134 A HN 0.463 nan 8.150 nan 0.000 0.445 135 F N -1.060 118.885 119.950 -0.008 0.000 2.206 135 F HA -0.035 4.492 4.527 -0.001 0.000 0.298 135 F C 2.006 177.803 175.800 -0.005 0.000 1.090 135 F CA 1.092 59.089 58.000 -0.006 0.000 1.323 135 F CB -0.368 38.629 39.000 -0.005 0.000 1.028 135 F HN 0.234 nan 8.300 nan 0.000 0.492 136 L N 0.372 121.689 121.223 0.157 0.000 2.042 136 L HA -0.208 4.131 4.340 -0.001 0.000 0.210 136 L C 2.106 179.002 176.870 0.043 0.000 1.076 136 L CA 1.758 56.649 54.840 0.086 0.000 0.749 136 L CB -0.695 41.401 42.059 0.061 0.000 0.893 136 L HN 0.125 nan 8.230 nan 0.000 0.432 137 I N -1.077 119.502 120.570 0.013 0.000 2.179 137 I HA -0.267 3.903 4.170 -0.001 0.000 0.242 137 I C 2.676 178.780 176.117 -0.022 0.000 1.088 137 I CA 1.001 62.293 61.300 -0.014 0.000 1.357 137 I CB -0.465 37.513 38.000 -0.038 0.000 1.051 137 I HN 0.306 nan 8.210 nan 0.000 0.409 138 R N 1.397 121.872 120.500 -0.042 0.000 2.091 138 R HA -0.195 4.144 4.340 -0.001 0.000 0.238 138 R C 1.865 178.172 176.300 0.010 0.000 1.136 138 R CA 1.861 57.937 56.100 -0.039 0.000 0.959 138 R CB -0.717 29.527 30.300 -0.093 0.000 0.856 138 R HN 0.381 nan 8.270 nan 0.000 0.437 139 N N 0.937 119.662 118.700 0.041 0.000 2.120 139 N HA -0.110 4.629 4.740 -0.001 0.000 0.188 139 N C 1.490 177.017 175.510 0.029 0.000 1.024 139 N CA 1.199 54.278 53.050 0.048 0.000 0.852 139 N CB -0.566 37.959 38.487 0.065 0.000 1.003 139 N HN 0.356 nan 8.380 nan 0.000 0.424 140 N N 0.675 119.388 118.700 0.021 0.000 2.244 140 N HA -0.017 4.723 4.740 -0.001 0.000 0.183 140 N C 1.735 177.249 175.510 0.007 0.000 1.016 140 N CA 0.429 53.487 53.050 0.013 0.000 0.866 140 N CB -0.012 38.481 38.487 0.010 0.000 0.980 140 N HN 0.232 nan 8.380 nan 0.000 0.430 141 L N 1.658 122.881 121.223 0.001 0.000 2.042 141 L HA -0.170 4.170 4.340 -0.001 0.000 0.210 141 L C 2.184 179.060 176.870 0.009 0.000 1.076 141 L CA 1.266 56.105 54.840 -0.003 0.000 0.749 141 L CB -0.447 41.604 42.059 -0.013 0.000 0.893 141 L HN 0.154 nan 8.230 nan 0.000 0.432 142 E N 0.147 120.357 120.200 0.015 0.000 2.097 142 E HA -0.173 4.177 4.350 -0.001 0.000 0.196 142 E C 1.104 177.717 176.600 0.022 0.000 1.000 142 E CA 0.634 57.047 56.400 0.022 0.000 0.804 142 E CB -0.152 29.564 29.700 0.026 0.000 0.740 142 E HN 0.361 nan 8.360 nan 0.000 0.454 146 K N 1.095 121.516 120.400 0.036 0.000 2.097 146 K HA -0.088 4.231 4.320 -0.001 0.000 0.205 146 K C 1.628 178.253 176.600 0.042 0.000 1.050 146 K CA 1.692 58.000 56.287 0.036 0.000 0.938 146 K CB -0.178 32.339 32.500 0.028 0.000 0.718 146 K HN 0.424 nan 8.250 nan 0.000 0.442 147 N N 0.842 119.565 118.700 0.039 0.000 2.364 147 N HA -0.094 4.645 4.740 -0.001 0.000 0.183 147 N C 1.078 176.630 175.510 0.069 0.000 1.022 147 N CA 0.951 54.028 53.050 0.044 0.000 0.883 147 N CB 0.113 38.618 38.487 0.031 0.000 0.965 147 N HN 0.176 nan 8.380 nan 0.000 0.438 148 L N 0.486 121.757 121.223 0.080 0.000 3.066 148 L HA 0.183 4.522 4.340 -0.001 0.000 0.265 148 L C 1.537 178.510 176.870 0.172 0.000 1.232 148 L CA -0.114 54.809 54.840 0.138 0.000 1.031 148 L CB 0.121 42.229 42.059 0.082 0.000 1.379 148 L HN 0.026 nan 8.230 nan 0.000 0.563 149 S N -0.995 114.771 115.700 0.110 0.000 2.374 149 S HA -0.262 4.207 4.470 -0.001 0.000 0.227 149 S C 2.099 176.741 174.600 0.071 0.000 1.037 149 S CA 2.004 60.252 58.200 0.081 0.000 1.024 149 S CB -1.034 62.195 63.200 0.048 0.000 0.861 149 S HN 0.604 nan 8.310 nan 0.000 0.456 150 T N -1.344 113.245 114.554 0.059 0.000 2.869 150 T HA -0.064 4.286 4.350 -0.001 0.000 0.270 150 T C 1.147 175.727 174.700 -0.200 0.000 1.082 150 T CA 1.173 63.227 62.100 -0.076 0.000 1.123 150 T CB -0.737 68.053 68.868 -0.130 0.000 0.856 150 T HN 0.479 nan 8.240 nan 0.000 0.499 151 F N 0.217 120.173 119.950 0.011 0.000 2.704 151 F HA 0.455 4.982 4.527 -0.001 0.000 0.304 151 F C 2.582 178.392 175.800 0.016 0.000 1.094 151 F CA -0.328 57.679 58.000 0.012 0.000 1.275 151 F CB 0.112 39.118 39.000 0.010 0.000 1.073 151 F HN 0.086 nan 8.300 nan 0.000 0.586 152 S N -0.625 115.168 115.700 0.155 0.000 2.447 152 S HA -0.048 4.422 4.470 -0.001 0.000 0.233 152 S C 1.258 175.903 174.600 0.075 0.000 1.006 152 S CA 0.571 58.838 58.200 0.111 0.000 0.957 152 S CB -0.153 63.098 63.200 0.086 0.000 0.773 152 S HN 0.182 nan 8.310 nan 0.000 0.507 153 S N 0.000 115.724 115.700 0.039 0.000 2.498 153 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 153 S CA 0.000 58.209 58.200 0.016 0.000 1.107 153 S CB 0.000 63.192 63.200 -0.014 0.000 0.593 153 S HN 0.000 nan 8.310 nan 0.000 0.517