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 2b8u_1_A DATA FIRST_RESID 1 DATA SEQUENCE HKcDITLQEI IKTLNSLTEQ KTLCTELTVT DIFAASKNTT EKETFcRAAT DATA SEQUENCE VLRQFYSHHE KDTRCLGATA QQFHRHKQLI RFLKRLDRNL WGLAGLNScP DATA SEQUENCE VKEANQSTLE NFLERLKTIM REKYSKcSS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.338 175.328 0.017 0.000 0.993 1 H CA 0.000 56.055 56.048 0.011 0.000 1.023 1 H CB 0.000 29.775 29.762 0.021 0.000 1.292 2 K N 0.134 120.660 120.400 0.211 0.000 2.209 2 K HA 0.033 4.354 4.320 0.002 0.000 0.204 2 K C 1.023 177.690 176.600 0.111 0.000 1.048 2 K CA 1.568 57.951 56.287 0.160 0.000 0.940 2 K CB 0.242 32.800 32.500 0.098 0.000 0.729 2 K HN 0.130 nan 8.250 nan 0.000 0.451 3 c N 1.242 119.874 118.600 0.052 0.000 2.742 3 c HA 0.188 4.759 4.570 0.002 0.000 0.283 3 c C 0.183 174.244 174.090 -0.048 0.000 1.451 3 c CA -1.292 55.026 56.329 -0.019 0.000 1.785 3 c CB -1.321 41.157 42.510 -0.052 0.000 2.664 3 c HN 0.394 nan 8.230 nan 0.000 0.544 4 D N 0.882 121.268 120.400 -0.023 0.000 2.400 4 D HA 0.076 4.717 4.640 0.002 0.000 0.238 4 D C 1.489 177.757 176.300 -0.054 0.000 1.157 4 D CA -0.053 53.906 54.000 -0.069 0.000 0.889 4 D CB 0.670 41.387 40.800 -0.138 0.000 1.199 4 D HN 0.481 nan 8.370 nan 0.000 0.436 5 I N -0.623 119.916 120.570 -0.052 0.000 2.850 5 I HA -0.147 4.024 4.170 0.002 0.000 0.266 5 I C 1.590 177.703 176.117 -0.007 0.000 1.257 5 I CA 0.580 61.870 61.300 -0.016 0.000 1.465 5 I CB -0.673 37.319 38.000 -0.013 0.000 1.091 5 I HN 0.255 nan 8.210 nan 0.000 0.467 6 T N 2.206 116.740 114.554 -0.035 0.000 2.760 6 T HA -0.149 4.202 4.350 0.002 0.000 0.269 6 T C 1.860 176.545 174.700 -0.025 0.000 1.047 6 T CA 1.759 63.837 62.100 -0.038 0.000 1.139 6 T CB -0.390 68.443 68.868 -0.058 0.000 0.855 6 T HN 0.428 nan 8.240 nan 0.000 0.471 7 L N 0.613 121.841 121.223 0.008 0.000 2.046 7 L HA -0.157 4.184 4.340 0.002 0.000 0.208 7 L C 2.863 179.799 176.870 0.110 0.000 1.077 7 L CA 1.425 56.305 54.840 0.066 0.000 0.747 7 L CB -0.591 41.548 42.059 0.133 0.000 0.896 7 L HN 0.260 nan 8.230 nan 0.000 0.432 8 Q N 0.353 120.238 119.800 0.141 0.000 2.084 8 Q HA -0.208 4.133 4.340 0.002 0.000 0.202 8 Q C 2.034 178.041 176.000 0.011 0.000 0.978 8 Q CA 1.532 57.398 55.803 0.105 0.000 0.844 8 Q CB -0.054 28.771 28.738 0.146 0.000 0.898 8 Q HN 0.314 nan 8.270 nan 0.000 0.426 9 E N 0.186 120.386 120.200 0.000 0.000 2.085 9 E HA -0.174 4.177 4.350 0.002 0.000 0.194 9 E C 2.128 178.702 176.600 -0.043 0.000 0.994 9 E CA 1.386 57.770 56.400 -0.027 0.000 0.801 9 E CB -0.313 29.373 29.700 -0.022 0.000 0.743 9 E HN 0.509 nan 8.360 nan 0.000 0.453 10 I N 0.731 121.279 120.570 -0.036 0.000 2.179 10 I HA -0.265 3.906 4.170 0.002 0.000 0.242 10 I C 2.468 178.555 176.117 -0.051 0.000 1.088 10 I CA 0.922 62.196 61.300 -0.043 0.000 1.357 10 I CB -0.247 37.724 38.000 -0.048 0.000 1.051 10 I HN 0.031 nan 8.210 nan 0.000 0.409 11 I N 0.667 121.209 120.570 -0.047 0.000 2.179 11 I HA -0.327 3.844 4.170 0.002 0.000 0.242 11 I C 2.660 178.711 176.117 -0.110 0.000 1.088 11 I CA 1.443 62.695 61.300 -0.080 0.000 1.357 11 I CB -0.445 37.491 38.000 -0.106 0.000 1.051 11 I HN 0.206 nan 8.210 nan 0.000 0.409 12 K N 0.713 121.046 120.400 -0.111 0.000 2.063 12 K HA -0.196 4.125 4.320 0.002 0.000 0.208 12 K C 2.024 178.508 176.600 -0.193 0.000 1.048 12 K CA 2.089 58.293 56.287 -0.138 0.000 0.928 12 K CB -0.143 32.288 32.500 -0.115 0.000 0.713 12 K HN 0.250 nan 8.250 nan 0.000 0.442 13 T N 1.915 116.359 114.554 -0.184 0.000 2.777 13 T HA -0.088 4.263 4.350 0.002 0.000 0.266 13 T C 1.845 176.414 174.700 -0.220 0.000 1.040 13 T CA 1.254 63.201 62.100 -0.256 0.000 1.141 13 T CB -0.115 68.663 68.868 -0.149 0.000 0.868 13 T HN 0.166 nan 8.240 nan 0.000 0.444 14 L N 1.173 122.319 121.223 -0.128 0.000 2.083 14 L HA -0.118 4.223 4.340 0.002 0.000 0.209 14 L C 2.559 179.364 176.870 -0.109 0.000 1.083 14 L CA 0.887 55.672 54.840 -0.091 0.000 0.752 14 L CB -0.594 41.426 42.059 -0.065 0.000 0.899 14 L HN 0.206 nan 8.230 nan 0.000 0.433 15 N N -0.435 118.186 118.700 -0.132 0.000 2.104 15 N HA -0.153 4.588 4.740 0.002 0.000 0.190 15 N C 2.024 177.450 175.510 -0.141 0.000 1.024 15 N CA 1.635 54.611 53.050 -0.124 0.000 0.853 15 N CB -0.344 38.068 38.487 -0.125 0.000 1.008 15 N HN 0.192 nan 8.380 nan 0.000 0.424 16 S N 1.135 116.692 115.700 -0.239 0.000 2.368 16 S HA 0.024 4.495 4.470 0.002 0.000 0.225 16 S C 2.162 176.678 174.600 -0.140 0.000 1.030 16 S CA 0.567 58.588 58.200 -0.299 0.000 0.999 16 S CB -0.257 62.466 63.200 -0.795 0.000 0.844 16 S HN 0.229 nan 8.310 nan 0.000 0.459 17 L N 1.326 122.476 121.223 -0.121 0.000 2.046 17 L HA -0.121 4.220 4.340 0.002 0.000 0.208 17 L C 2.678 179.560 176.870 0.020 0.000 1.077 17 L CA 1.552 56.410 54.840 0.029 0.000 0.747 17 L CB -0.969 41.108 42.059 0.030 0.000 0.896 17 L HN 0.462 nan 8.230 nan 0.000 0.432 18 T N -3.480 111.065 114.554 -0.016 0.000 3.148 18 T HA -0.069 4.282 4.350 0.002 0.000 0.253 18 T C 1.156 175.854 174.700 -0.003 0.000 1.134 18 T CA 0.378 62.472 62.100 -0.009 0.000 1.051 18 T CB -0.240 68.613 68.868 -0.026 0.000 0.959 18 T HN 0.566 nan 8.240 nan 0.000 0.525 19 E N 1.528 121.729 120.200 0.001 0.000 2.419 19 E HA 0.103 4.454 4.350 0.002 0.000 0.190 19 E C -0.044 176.579 176.600 0.038 0.000 1.040 19 E CA -0.642 55.765 56.400 0.012 0.000 0.900 19 E CB 0.018 29.718 29.700 -0.000 0.000 1.054 19 E HN 0.719 nan 8.360 nan 0.000 0.462 20 Q N 0.717 120.545 119.800 0.048 0.000 2.359 20 Q HA 0.507 4.848 4.340 0.002 0.000 0.274 20 Q C -1.069 174.960 176.000 0.048 0.000 1.074 20 Q CA -0.980 54.856 55.803 0.056 0.000 0.810 20 Q CB 2.170 30.951 28.738 0.072 0.000 1.342 20 Q HN -0.107 nan 8.270 nan 0.000 0.427 21 K N 0.360 120.788 120.400 0.048 0.000 2.359 21 K HA 0.825 5.146 4.320 0.002 0.000 0.261 21 K C -0.652 175.983 176.600 0.059 0.000 1.050 21 K CA -0.523 55.791 56.287 0.046 0.000 1.053 21 K CB 1.439 33.961 32.500 0.038 0.000 1.492 21 K HN 0.774 nan 8.250 nan 0.000 0.640 22 T N -0.488 114.100 114.554 0.057 0.000 2.714 22 T HA -0.062 4.289 4.350 0.002 0.000 0.274 22 T C -0.147 174.589 174.700 0.061 0.000 1.830 22 T CA -0.724 61.415 62.100 0.065 0.000 0.995 22 T CB -0.242 68.679 68.868 0.089 0.000 2.114 22 T HN 0.432 nan 8.240 nan 0.000 0.507 23 L N 0.973 122.229 121.223 0.055 0.000 2.079 23 L HA 0.002 4.343 4.340 0.002 0.000 0.210 23 L C 2.513 179.415 176.870 0.053 0.000 1.081 23 L CA 2.350 57.216 54.840 0.044 0.000 0.752 23 L CB -0.904 41.173 42.059 0.030 0.000 0.896 23 L HN 0.909 nan 8.230 nan 0.000 0.433 24 C N -0.500 118.851 119.300 0.085 0.000 2.446 24 C HA -0.117 4.344 4.460 0.002 0.000 0.277 24 C C 2.810 177.905 174.990 0.176 0.000 1.275 24 C CA 1.419 60.514 59.018 0.129 0.000 1.727 24 C CB -1.122 26.753 27.740 0.225 0.000 2.010 24 C HN 0.773 nan 8.230 nan 0.000 0.486 25 T N -1.970 112.652 114.554 0.114 0.000 3.085 25 T HA 0.005 4.356 4.350 0.002 0.000 0.263 25 T C 1.292 176.024 174.700 0.054 0.000 1.127 25 T CA 0.903 63.039 62.100 0.060 0.000 1.103 25 T CB -0.345 68.543 68.868 0.033 0.000 0.921 25 T HN 0.491 nan 8.240 nan 0.000 0.510 26 E N 0.725 120.967 120.200 0.068 0.000 2.478 26 E HA 0.278 4.629 4.350 0.002 0.000 0.194 26 E C 0.718 177.369 176.600 0.084 0.000 1.045 26 E CA -0.065 56.373 56.400 0.064 0.000 0.868 26 E CB -0.008 29.721 29.700 0.050 0.000 0.885 26 E HN 0.604 nan 8.360 nan 0.000 0.505 27 L N 0.957 122.251 121.223 0.118 0.000 2.476 27 L HA 0.121 4.462 4.340 0.002 0.000 0.255 27 L C 1.116 178.134 176.870 0.246 0.000 1.218 27 L CA -0.115 54.806 54.840 0.136 0.000 0.819 27 L CB 0.373 42.422 42.059 -0.017 0.000 1.119 27 L HN -0.030 nan 8.230 nan 0.000 0.485 28 T N -1.311 113.387 114.554 0.239 0.000 2.948 28 T HA 0.732 5.083 4.350 0.002 0.000 0.285 28 T C -0.405 174.437 174.700 0.237 0.000 1.019 28 T CA -0.721 61.496 62.100 0.195 0.000 1.013 28 T CB 1.917 70.859 68.868 0.123 0.000 1.117 28 T HN 0.491 nan 8.240 nan 0.000 0.533 29 V N -2.336 117.631 119.914 0.088 0.000 3.078 29 V HA 0.683 4.804 4.120 0.002 0.000 0.311 29 V C -0.041 176.020 176.094 -0.054 0.000 1.138 29 V CA -1.108 61.178 62.300 -0.024 0.000 1.007 29 V CB 1.318 32.932 31.823 -0.349 0.000 1.045 29 V HN 1.022 nan 8.190 nan 0.000 0.432 30 T N 2.173 116.682 114.554 -0.075 0.000 2.888 30 T HA 0.136 4.487 4.350 0.002 0.000 0.301 30 T C -0.135 174.552 174.700 -0.022 0.000 1.001 30 T CA 0.711 62.790 62.100 -0.034 0.000 1.147 30 T CB 0.173 69.021 68.868 -0.033 0.000 0.931 30 T HN 0.968 nan 8.240 nan 0.000 0.541 31 D N 3.340 123.773 120.400 0.053 0.000 2.483 31 D HA 0.089 4.730 4.640 0.002 0.000 0.220 31 D C 1.586 177.899 176.300 0.022 0.000 1.173 31 D CA -0.773 53.310 54.000 0.139 0.000 0.964 31 D CB -0.169 40.724 40.800 0.155 0.000 1.046 31 D HN 0.607 nan 8.370 nan 0.000 0.517 32 I N -0.592 119.926 120.570 -0.087 0.000 2.657 32 I HA -0.149 4.022 4.170 0.002 0.000 0.261 32 I C 0.610 176.480 176.117 -0.412 0.000 1.212 32 I CA 0.936 62.051 61.300 -0.309 0.000 1.453 32 I CB -0.423 37.307 38.000 -0.450 0.000 1.092 32 I HN 0.035 nan 8.210 nan 0.000 0.452 33 F N 1.705 121.689 119.950 0.057 0.000 2.773 33 F HA 0.391 4.919 4.527 0.002 0.000 0.304 33 F C 2.263 178.066 175.800 0.006 0.000 1.129 33 F CA 0.256 58.249 58.000 -0.012 0.000 1.378 33 F CB -0.509 38.444 39.000 -0.078 0.000 1.095 33 F HN 0.111 nan 8.300 nan 0.000 0.565 34 A N 0.004 122.890 122.820 0.110 0.000 2.275 34 A HA 0.572 4.893 4.320 0.002 0.000 0.212 34 A C 1.503 179.116 177.584 0.048 0.000 1.201 34 A CA 0.257 52.342 52.037 0.079 0.000 0.843 34 A CB -0.672 18.368 19.000 0.066 0.000 0.873 34 A HN 0.144 nan 8.150 nan 0.000 0.492 35 A N 0.463 123.304 122.820 0.035 0.000 2.466 35 A HA 0.378 4.699 4.320 0.002 0.000 0.238 35 A C 1.255 178.855 177.584 0.027 0.000 1.074 35 A CA 0.418 52.466 52.037 0.020 0.000 0.774 35 A CB 0.051 19.052 19.000 0.001 0.000 1.015 35 A HN 0.851 nan 8.150 nan 0.000 0.498 36 S N 0.830 116.540 115.700 0.016 0.000 2.786 36 S HA 0.146 4.617 4.470 0.002 0.000 0.223 36 S C 0.132 174.738 174.600 0.010 0.000 0.956 36 S CA 0.259 58.467 58.200 0.014 0.000 0.961 36 S CB -0.566 62.640 63.200 0.009 0.000 0.784 36 S HN 0.730 nan 8.310 nan 0.000 0.519 37 K N 1.445 121.852 120.400 0.011 0.000 3.181 37 K HA -0.130 4.191 4.320 0.002 0.000 0.269 37 K C -0.902 175.695 176.600 -0.005 0.000 1.097 37 K CA 0.667 56.958 56.287 0.007 0.000 0.783 37 K CB -2.598 29.909 32.500 0.013 0.000 1.267 37 K HN 0.772 nan 8.250 nan 0.000 0.484 38 N N 0.871 119.566 118.700 -0.008 0.000 3.234 38 N HA 0.128 4.869 4.740 0.002 0.000 0.272 38 N C -1.195 174.305 175.510 -0.018 0.000 1.254 38 N CA -0.217 52.826 53.050 -0.011 0.000 1.087 38 N CB 1.190 39.672 38.487 -0.007 0.000 1.356 38 N HN 0.141 nan 8.380 nan 0.000 0.511 39 T N 0.176 114.714 114.554 -0.026 0.000 3.295 39 T HA 0.207 4.559 4.350 0.002 0.000 0.331 39 T C -0.312 174.354 174.700 -0.056 0.000 1.142 39 T CA -0.621 61.456 62.100 -0.038 0.000 1.078 39 T CB 1.448 70.290 68.868 -0.043 0.000 1.150 39 T HN 0.497 nan 8.240 nan 0.000 0.465 40 T N 0.738 115.260 114.554 -0.053 0.000 2.855 40 T HA 0.148 4.499 4.350 0.002 0.000 0.322 40 T C 1.320 175.943 174.700 -0.129 0.000 1.088 40 T CA -0.285 61.775 62.100 -0.066 0.000 1.104 40 T CB 0.809 69.653 68.868 -0.040 0.000 0.996 40 T HN 0.708 nan 8.240 nan 0.000 0.549 41 E N 0.770 120.873 120.200 -0.161 0.000 2.085 41 E HA -0.192 4.159 4.350 0.002 0.000 0.194 41 E C 2.044 178.405 176.600 -0.398 0.000 0.994 41 E CA 1.270 57.465 56.400 -0.341 0.000 0.801 41 E CB -0.038 29.520 29.700 -0.237 0.000 0.743 41 E HN 0.680 nan 8.360 nan 0.000 0.453 42 K N 0.220 120.559 120.400 -0.102 0.000 2.097 42 K HA -0.128 4.193 4.320 0.002 0.000 0.205 42 K C 2.137 178.759 176.600 0.036 0.000 1.050 42 K CA 1.057 57.382 56.287 0.064 0.000 0.938 42 K CB -0.003 32.545 32.500 0.081 0.000 0.718 42 K HN 0.130 nan 8.250 nan 0.000 0.442 43 E N -0.034 120.150 120.200 -0.026 0.000 2.106 43 E HA -0.125 4.226 4.350 0.002 0.000 0.192 43 E C 1.722 178.291 176.600 -0.052 0.000 0.984 43 E CA 1.154 57.544 56.400 -0.015 0.000 0.806 43 E CB 0.164 29.850 29.700 -0.022 0.000 0.750 43 E HN 0.254 nan 8.360 nan 0.000 0.458 44 T N 0.573 115.045 114.554 -0.137 0.000 2.746 44 T HA -0.133 4.218 4.350 0.002 0.000 0.267 44 T C 1.389 176.038 174.700 -0.084 0.000 1.039 44 T CA 0.965 62.969 62.100 -0.159 0.000 1.142 44 T CB -0.238 68.473 68.868 -0.262 0.000 0.866 44 T HN 0.098 nan 8.240 nan 0.000 0.444 45 F N 0.780 120.713 119.950 -0.029 0.000 2.146 45 F HA -0.002 4.526 4.527 0.002 0.000 0.298 45 F C 2.816 178.514 175.800 -0.169 0.000 1.096 45 F CA -0.419 57.541 58.000 -0.068 0.000 1.275 45 F CB -1.375 37.601 39.000 -0.039 0.000 1.008 45 F HN 0.248 nan 8.300 nan 0.000 0.480 46 c N 1.071 119.707 118.600 0.060 0.000 2.429 46 c HA -0.164 4.407 4.570 0.002 0.000 0.277 46 c C 2.962 176.962 174.090 -0.150 0.000 1.262 46 c CA 1.013 57.306 56.329 -0.060 0.000 1.733 46 c CB -1.082 41.505 42.510 0.128 0.000 2.010 46 c HN 0.432 nan 8.230 nan 0.000 0.483 47 R N 0.830 121.292 120.500 -0.063 0.000 2.083 47 R HA -0.095 4.246 4.340 0.002 0.000 0.237 47 R C 2.534 178.789 176.300 -0.076 0.000 1.137 47 R CA 1.839 57.898 56.100 -0.067 0.000 0.951 47 R CB -0.610 29.641 30.300 -0.082 0.000 0.851 47 R HN 0.619 nan 8.270 nan 0.000 0.434 48 A N 1.179 123.978 122.820 -0.034 0.000 1.877 48 A HA -0.102 4.219 4.320 0.002 0.000 0.216 48 A C 2.386 179.945 177.584 -0.041 0.000 1.186 48 A CA 1.668 53.776 52.037 0.120 0.000 0.620 48 A CB -0.770 18.345 19.000 0.192 0.000 0.822 48 A HN 0.409 nan 8.150 nan 0.000 0.443 49 A N -1.144 121.486 122.820 -0.317 0.000 1.933 49 A HA -0.083 4.238 4.320 0.002 0.000 0.218 49 A C 2.298 179.614 177.584 -0.447 0.000 1.175 49 A CA 2.320 53.944 52.037 -0.688 0.000 0.628 49 A CB -1.170 16.749 19.000 -1.801 0.000 0.814 49 A HN 0.435 nan 8.150 nan 0.000 0.444 50 T N -0.109 114.265 114.554 -0.301 0.000 2.701 50 T HA -0.124 4.227 4.350 0.002 0.000 0.263 50 T C 2.066 176.742 174.700 -0.040 0.000 1.040 50 T CA 2.125 64.237 62.100 0.021 0.000 1.147 50 T CB -0.765 68.147 68.868 0.073 0.000 0.865 50 T HN 0.643 nan 8.240 nan 0.000 0.426 51 V N 0.656 120.509 119.914 -0.101 0.000 2.407 51 V HA -0.090 4.031 4.120 0.002 0.000 0.248 51 V C 2.285 178.281 176.094 -0.163 0.000 1.055 51 V CA 1.573 63.775 62.300 -0.163 0.000 1.049 51 V CB -1.203 30.453 31.823 -0.279 0.000 0.662 51 V HN 0.429 nan 8.190 nan 0.000 0.455 52 L N -0.216 120.930 121.223 -0.127 0.000 2.109 52 L HA -0.045 4.296 4.340 0.002 0.000 0.207 52 L C 2.990 179.833 176.870 -0.045 0.000 1.086 52 L CA 2.044 56.871 54.840 -0.021 0.000 0.760 52 L CB -0.600 41.504 42.059 0.074 0.000 0.910 52 L HN 0.303 nan 8.230 nan 0.000 0.437 53 R N 0.227 120.633 120.500 -0.156 0.000 2.081 53 R HA -0.197 4.144 4.340 0.002 0.000 0.235 53 R C 2.316 178.225 176.300 -0.651 0.000 1.131 53 R CA 1.507 57.264 56.100 -0.572 0.000 0.960 53 R CB -0.078 30.178 30.300 -0.073 0.000 0.856 53 R HN 0.423 nan 8.270 nan 0.000 0.436 54 Q N -0.723 118.853 119.800 -0.373 0.000 2.096 54 Q HA -0.219 4.122 4.340 0.002 0.000 0.204 54 Q C 1.926 177.597 176.000 -0.549 0.000 0.982 54 Q CA 1.836 57.329 55.803 -0.518 0.000 0.850 54 Q CB -0.273 28.284 28.738 -0.301 0.000 0.901 54 Q HN 0.335 nan 8.270 nan 0.000 0.422 55 F N 1.004 120.764 119.950 -0.315 0.000 2.084 55 F HA -0.262 4.266 4.527 0.002 0.000 0.296 55 F C 2.272 178.095 175.800 0.037 0.000 1.111 55 F CA 1.625 59.599 58.000 -0.043 0.000 1.224 55 F CB -0.368 38.663 39.000 0.051 0.000 0.991 55 F HN 0.171 nan 8.300 nan 0.000 0.471 56 Y N -1.052 119.413 120.300 0.276 0.000 2.373 56 Y HA 0.059 4.610 4.550 0.002 0.000 0.293 56 Y C 2.177 178.103 175.900 0.043 0.000 1.129 56 Y CA 0.816 59.040 58.100 0.206 0.000 1.226 56 Y CB -1.745 36.828 38.460 0.188 0.000 1.000 56 Y HN -0.036 nan 8.280 nan 0.000 0.549 57 S N 0.167 115.747 115.700 -0.198 0.000 2.368 57 S HA -0.172 4.299 4.470 0.002 0.000 0.225 57 S C 1.582 176.159 174.600 -0.040 0.000 1.030 57 S CA 1.528 59.657 58.200 -0.119 0.000 0.999 57 S CB -0.467 62.534 63.200 -0.330 0.000 0.844 57 S HN 0.604 nan 8.310 nan 0.000 0.459 58 H N 0.292 119.206 119.070 -0.260 0.000 2.462 58 H HA 0.108 4.665 4.556 0.002 0.000 0.292 58 H C 1.351 176.373 175.328 -0.510 0.000 1.049 58 H CA 1.028 56.807 56.048 -0.448 0.000 1.334 58 H CB -0.153 29.177 29.762 -0.721 0.000 1.404 58 H HN 0.479 nan 8.280 nan 0.000 0.544 59 H N -0.821 118.221 119.070 -0.046 0.000 2.893 59 H HA 0.101 4.659 4.556 0.002 0.000 0.270 59 H C 1.722 177.148 175.328 0.163 0.000 1.095 59 H CA 0.023 56.039 56.048 -0.054 0.000 1.186 59 H CB 0.874 30.433 29.762 -0.338 0.000 1.562 59 H HN 0.456 nan 8.280 nan 0.000 0.536 60 E N 2.009 122.371 120.200 0.269 0.000 2.118 60 E HA -0.133 4.218 4.350 0.002 0.000 0.195 60 E C 0.717 177.543 176.600 0.378 0.000 0.992 60 E CA 1.152 57.748 56.400 0.326 0.000 0.804 60 E CB 0.271 30.104 29.700 0.222 0.000 0.741 60 E HN 0.242 nan 8.360 nan 0.000 0.458 61 K N 0.669 121.194 120.400 0.208 0.000 2.537 61 K HA 0.087 4.408 4.320 0.002 0.000 0.206 61 K C -0.577 176.060 176.600 0.062 0.000 1.041 61 K CA -0.277 56.087 56.287 0.129 0.000 1.090 61 K CB 0.646 33.201 32.500 0.092 0.000 0.833 61 K HN 0.029 nan 8.250 nan 0.000 0.493 62 D N 2.000 122.448 120.400 0.080 0.000 2.348 62 D HA -0.040 4.601 4.640 0.002 0.000 0.253 62 D C 1.277 177.568 176.300 -0.015 0.000 1.161 62 D CA 0.322 54.355 54.000 0.055 0.000 0.876 62 D CB 1.555 42.456 40.800 0.169 0.000 1.160 62 D HN 0.237 nan 8.370 nan 0.000 0.459 63 T N 2.092 116.632 114.554 -0.023 0.000 2.929 63 T HA -0.157 4.194 4.350 0.002 0.000 0.271 63 T C 1.626 176.296 174.700 -0.049 0.000 1.085 63 T CA 0.875 62.945 62.100 -0.049 0.000 1.125 63 T CB -0.039 68.806 68.868 -0.039 0.000 0.874 63 T HN 0.423 nan 8.240 nan 0.000 0.494 64 R N -0.295 120.190 120.500 -0.025 0.000 2.189 64 R HA 0.127 4.468 4.340 0.002 0.000 0.223 64 R C 2.194 178.474 176.300 -0.033 0.000 1.092 64 R CA 1.275 57.362 56.100 -0.021 0.000 0.989 64 R CB -0.430 29.866 30.300 -0.006 0.000 0.876 64 R HN 0.474 nan 8.270 nan 0.000 0.457 65 C N -0.632 118.627 119.300 -0.069 0.000 2.935 65 C HA 0.247 4.708 4.460 0.002 0.000 0.308 65 C C 2.208 177.001 174.990 -0.328 0.000 1.263 65 C CA -0.413 58.548 59.018 -0.095 0.000 1.738 65 C CB -0.313 27.434 27.740 0.010 0.000 2.237 65 C HN 0.377 nan 8.230 nan 0.000 0.600 66 L N 1.574 122.579 121.223 -0.365 0.000 2.083 66 L HA 0.140 4.481 4.340 0.002 0.000 0.209 66 L C 1.410 178.225 176.870 -0.091 0.000 1.083 66 L CA 1.716 56.334 54.840 -0.369 0.000 0.752 66 L CB -0.774 41.143 42.059 -0.237 0.000 0.899 66 L HN 0.604 nan 8.230 nan 0.000 0.433 67 G N -2.392 106.367 108.800 -0.069 0.000 2.650 67 G HA2 0.030 3.991 3.960 0.002 0.000 0.686 67 G HA3 0.030 3.991 3.960 0.002 0.000 0.686 67 G C 0.154 175.036 174.900 -0.031 0.000 1.205 67 G CA -0.367 44.740 45.100 0.011 0.000 0.781 67 G HN 0.170 nan 8.290 nan 0.000 0.648 68 A N 0.375 123.193 122.820 -0.003 0.000 1.901 68 A HA 0.601 4.922 4.320 0.002 0.000 0.210 68 A C 1.897 179.483 177.584 0.004 0.000 1.208 68 A CA 2.366 54.392 52.037 -0.018 0.000 0.644 68 A CB -0.565 18.430 19.000 -0.008 0.000 0.863 68 A HN 2.454 nan 8.150 nan 0.000 0.454 69 T N -3.632 110.949 114.554 0.044 0.000 2.874 69 T HA 0.586 4.938 4.350 0.002 0.000 0.281 69 T C 1.218 175.989 174.700 0.119 0.000 0.994 69 T CA -0.002 62.136 62.100 0.063 0.000 1.015 69 T CB 1.464 70.369 68.868 0.062 0.000 1.028 69 T HN 0.592 nan 8.240 nan 0.000 0.523 70 A N 0.193 123.083 122.820 0.117 0.000 1.908 70 A HA -0.147 4.174 4.320 0.002 0.000 0.218 70 A C 2.412 180.111 177.584 0.192 0.000 1.181 70 A CA 2.048 54.188 52.037 0.172 0.000 0.627 70 A CB -1.215 17.850 19.000 0.108 0.000 0.818 70 A HN 0.994 nan 8.150 nan 0.000 0.445 71 Q N -0.776 119.106 119.800 0.137 0.000 2.079 71 Q HA -0.238 4.103 4.340 0.002 0.000 0.200 71 Q C 2.205 178.316 176.000 0.184 0.000 0.974 71 Q CA 1.766 57.657 55.803 0.146 0.000 0.840 71 Q CB -0.171 28.627 28.738 0.099 0.000 0.898 71 Q HN 0.793 nan 8.270 nan 0.000 0.430 72 Q N -0.699 119.202 119.800 0.168 0.000 2.079 72 Q HA -0.150 4.191 4.340 0.002 0.000 0.200 72 Q C 1.859 178.012 176.000 0.254 0.000 0.974 72 Q CA 1.231 57.134 55.803 0.168 0.000 0.840 72 Q CB -0.124 28.690 28.738 0.126 0.000 0.898 72 Q HN 0.362 nan 8.270 nan 0.000 0.430 73 F N 0.712 120.717 119.950 0.093 0.000 2.134 73 F HA -0.208 4.319 4.527 0.001 0.000 0.299 73 F C 2.208 178.095 175.800 0.144 0.000 1.097 73 F CA 1.925 59.991 58.000 0.110 0.000 1.264 73 F CB -0.672 38.377 39.000 0.082 0.000 1.001 73 F HN 0.170 nan 8.300 nan 0.000 0.479 74 H N 0.171 119.239 119.070 -0.003 0.000 2.319 74 H HA -0.106 4.451 4.556 0.001 0.000 0.299 74 H C 2.454 177.713 175.328 -0.114 0.000 1.092 74 H CA 2.360 58.317 56.048 -0.152 0.000 1.302 74 H CB -0.220 29.504 29.762 -0.065 0.000 1.373 74 H HN 0.192 nan 8.280 nan 0.000 0.497 75 R N -1.385 119.064 120.500 -0.085 0.000 2.115 75 R HA -0.122 4.219 4.340 0.002 0.000 0.230 75 R C 2.267 178.507 176.300 -0.099 0.000 1.111 75 R CA 1.274 57.296 56.100 -0.130 0.000 0.976 75 R CB -0.349 29.971 30.300 0.033 0.000 0.870 75 R HN 0.496 nan 8.270 nan 0.000 0.445 76 H N 1.267 120.296 119.070 -0.069 0.000 2.293 76 H HA -0.057 4.500 4.556 0.001 0.000 0.300 76 H C 1.662 176.912 175.328 -0.131 0.000 1.082 76 H CA 1.807 57.843 56.048 -0.022 0.000 1.308 76 H CB 0.178 30.008 29.762 0.112 0.000 1.375 76 H HN -0.040 nan 8.280 nan 0.000 0.495 77 K N -0.053 120.146 120.400 -0.336 0.000 2.063 77 K HA -0.185 4.136 4.320 0.002 0.000 0.208 77 K C 2.433 178.720 176.600 -0.521 0.000 1.048 77 K CA 1.680 57.693 56.287 -0.457 0.000 0.928 77 K CB -0.079 32.117 32.500 -0.505 0.000 0.713 77 K HN 0.513 nan 8.250 nan 0.000 0.442 78 Q N 0.574 120.004 119.800 -0.616 0.000 2.050 78 Q HA -0.179 4.163 4.340 0.002 0.000 0.202 78 Q C 2.269 177.799 176.000 -0.784 0.000 0.980 78 Q CA 1.211 56.508 55.803 -0.843 0.000 0.840 78 Q CB -0.175 28.093 28.738 -0.784 0.000 0.898 78 Q HN 0.211 nan 8.270 nan 0.000 0.424 79 L N 0.740 121.723 121.223 -0.401 0.000 2.012 79 L HA -0.231 4.110 4.340 0.002 0.000 0.210 79 L C 2.052 178.821 176.870 -0.169 0.000 1.073 79 L CA 1.569 56.311 54.840 -0.164 0.000 0.748 79 L CB -0.388 41.640 42.059 -0.052 0.000 0.891 79 L HN 0.199 nan 8.230 nan 0.000 0.431 80 I N -0.390 120.008 120.570 -0.287 0.000 2.252 80 I HA -0.256 3.915 4.170 0.002 0.000 0.245 80 I C 2.709 178.670 176.117 -0.260 0.000 1.102 80 I CA 1.443 62.610 61.300 -0.222 0.000 1.385 80 I CB -1.255 36.578 38.000 -0.279 0.000 1.064 80 I HN 0.423 nan 8.210 nan 0.000 0.414 81 R N 0.422 120.722 120.500 -0.334 0.000 2.091 81 R HA -0.202 4.139 4.340 0.002 0.000 0.238 81 R C 2.361 178.583 176.300 -0.129 0.000 1.136 81 R CA 1.703 57.629 56.100 -0.290 0.000 0.959 81 R CB -0.199 29.863 30.300 -0.396 0.000 0.856 81 R HN 0.096 nan 8.270 nan 0.000 0.437 82 F N 0.699 120.578 119.950 -0.118 0.000 2.206 82 F HA -0.050 4.477 4.527 0.000 0.000 0.298 82 F C 2.077 177.840 175.800 -0.063 0.000 1.090 82 F CA 0.658 58.610 58.000 -0.080 0.000 1.323 82 F CB -0.736 38.224 39.000 -0.066 0.000 1.028 82 F HN 0.014 nan 8.300 nan 0.000 0.492 83 L N -0.192 121.100 121.223 0.115 0.000 2.046 83 L HA -0.247 4.094 4.340 0.002 0.000 0.208 83 L C 2.393 179.277 176.870 0.025 0.000 1.077 83 L CA 1.477 56.380 54.840 0.104 0.000 0.747 83 L CB -0.646 41.522 42.059 0.182 0.000 0.896 83 L HN 0.072 nan 8.230 nan 0.000 0.432 84 K N -0.317 119.949 120.400 -0.222 0.000 2.057 84 K HA -0.218 4.103 4.320 0.002 0.000 0.207 84 K C 2.245 178.830 176.600 -0.025 0.000 1.049 84 K CA 1.280 57.397 56.287 -0.283 0.000 0.931 84 K CB -0.183 32.055 32.500 -0.436 0.000 0.714 84 K HN 0.187 nan 8.250 nan 0.000 0.440 85 R N 1.089 121.598 120.500 0.015 0.000 2.081 85 R HA -0.140 4.201 4.340 0.002 0.000 0.235 85 R C 2.313 178.648 176.300 0.059 0.000 1.131 85 R CA 1.125 57.258 56.100 0.055 0.000 0.960 85 R CB -0.230 30.129 30.300 0.099 0.000 0.856 85 R HN 0.123 nan 8.270 nan 0.000 0.436 86 L N 1.100 122.362 121.223 0.065 0.000 2.056 86 L HA -0.115 4.226 4.340 0.002 0.000 0.207 86 L C 1.526 178.424 176.870 0.048 0.000 1.078 86 L CA 2.124 56.991 54.840 0.045 0.000 0.749 86 L CB -0.654 41.442 42.059 0.061 0.000 0.901 86 L HN 0.148 nan 8.230 nan 0.000 0.433 87 D N -0.705 119.757 120.400 0.104 0.000 2.117 87 D HA -0.214 4.427 4.640 0.002 0.000 0.198 87 D C 2.373 178.789 176.300 0.193 0.000 0.982 87 D CA 1.200 55.272 54.000 0.120 0.000 0.828 87 D CB -0.042 40.973 40.800 0.359 0.000 0.967 87 D HN 0.310 nan 8.370 nan 0.000 0.464 88 R N 0.164 120.802 120.500 0.230 0.000 2.096 88 R HA -0.185 4.156 4.340 0.002 0.000 0.240 88 R C 1.826 178.223 176.300 0.163 0.000 1.139 88 R CA 2.046 58.288 56.100 0.235 0.000 0.952 88 R CB -0.272 30.108 30.300 0.134 0.000 0.854 88 R HN 0.183 nan 8.270 nan 0.000 0.436 89 N N 0.010 118.753 118.700 0.072 0.000 2.120 89 N HA -0.131 4.610 4.740 0.002 0.000 0.188 89 N C 1.780 177.258 175.510 -0.054 0.000 1.024 89 N CA 1.508 54.562 53.050 0.007 0.000 0.852 89 N CB -0.101 38.370 38.487 -0.027 0.000 1.003 89 N HN 0.167 nan 8.380 nan 0.000 0.424 90 L N -0.836 120.329 121.223 -0.097 0.000 2.017 90 L HA -0.163 4.178 4.340 0.002 0.000 0.208 90 L C 1.853 178.652 176.870 -0.118 0.000 1.073 90 L CA 1.315 56.028 54.840 -0.212 0.000 0.745 90 L CB -0.417 41.499 42.059 -0.239 0.000 0.894 90 L HN 0.385 nan 8.230 nan 0.000 0.432 91 W N -0.247 121.069 121.300 0.026 0.000 2.363 91 W HA -0.115 4.546 4.660 0.002 0.000 0.296 91 W C 2.483 179.018 176.519 0.026 0.000 1.212 91 W CA 0.678 58.049 57.345 0.043 0.000 1.260 91 W CB -0.596 28.895 29.460 0.052 0.000 1.131 91 W HN 0.148 nan 8.180 nan 0.000 0.530 92 G N 0.147 109.082 108.800 0.225 0.000 2.422 92 G HA2 -0.216 3.745 3.960 0.002 0.000 0.218 92 G HA3 -0.216 3.745 3.960 0.002 0.000 0.218 92 G C 1.455 176.432 174.900 0.129 0.000 1.146 92 G CA 0.699 45.893 45.100 0.157 0.000 0.769 92 G HN 0.196 nan 8.290 nan 0.000 0.547 93 L N 0.229 121.460 121.223 0.014 0.000 2.179 93 L HA 0.092 4.433 4.340 0.002 0.000 0.208 93 L C 3.305 180.200 176.870 0.042 0.000 1.096 93 L CA 0.786 55.580 54.840 -0.077 0.000 0.779 93 L CB -0.202 41.489 42.059 -0.613 0.000 0.922 93 L HN 0.325 nan 8.230 nan 0.000 0.443 94 A N -0.203 122.692 122.820 0.126 0.000 1.898 94 A HA -0.002 4.319 4.320 0.002 0.000 0.216 94 A C 1.724 179.410 177.584 0.170 0.000 1.181 94 A CA 1.051 53.230 52.037 0.236 0.000 0.620 94 A CB -0.886 18.271 19.000 0.261 0.000 0.819 94 A HN 0.484 nan 8.150 nan 0.000 0.442 95 G N -1.527 107.367 108.800 0.156 0.000 2.356 95 G HA2 -0.000 3.961 3.960 0.002 0.000 0.296 95 G HA3 -0.000 3.961 3.960 0.002 0.000 0.296 95 G C -0.258 174.716 174.900 0.123 0.000 1.022 95 G CA 0.851 46.018 45.100 0.111 0.000 0.961 95 G HN 1.544 nan 8.290 nan 0.000 0.510 96 L N -1.741 119.598 121.223 0.194 0.000 2.672 96 L HA 0.716 5.057 4.340 0.002 0.000 0.256 96 L C -0.165 176.870 176.870 0.275 0.000 0.946 96 L CA -0.553 54.396 54.840 0.182 0.000 0.889 96 L CB 1.474 43.632 42.059 0.165 0.000 1.441 96 L HN -0.033 nan 8.230 nan 0.000 0.418 97 N N -0.326 118.473 118.700 0.165 0.000 2.297 97 N HA 0.161 4.902 4.740 0.002 0.000 0.208 97 N C -0.563 175.040 175.510 0.155 0.000 1.176 97 N CA 0.748 53.897 53.050 0.165 0.000 0.882 97 N CB 0.579 39.030 38.487 -0.059 0.000 1.134 97 N HN 0.613 nan 8.380 nan 0.000 0.489 98 S N 0.970 116.732 115.700 0.104 0.000 3.036 98 S HA 0.371 4.842 4.470 0.002 0.000 0.301 98 S C 0.189 174.838 174.600 0.082 0.000 1.205 98 S CA -0.807 57.439 58.200 0.077 0.000 0.999 98 S CB -0.865 62.363 63.200 0.046 0.000 1.337 98 S HN 0.326 nan 8.310 nan 0.000 0.515 99 c N 1.218 119.873 118.600 0.093 0.000 3.233 99 c HA 0.532 5.103 4.570 0.002 0.000 0.299 99 c C -2.517 171.604 174.090 0.051 0.000 1.060 99 c CA -2.216 54.153 56.329 0.067 0.000 1.382 99 c CB -0.277 42.279 42.510 0.076 0.000 1.828 99 c HN 0.562 nan 8.230 nan 0.000 0.530 100 P HA 0.257 nan 4.420 nan 0.000 0.268 100 P C 0.082 177.389 177.300 0.011 0.000 1.204 100 P CA 0.715 63.830 63.100 0.024 0.000 0.768 100 P CB 1.278 32.989 31.700 0.018 0.000 0.842 101 V N 1.017 120.934 119.914 0.005 0.000 2.398 101 V HA 0.382 4.503 4.120 0.002 0.000 0.286 101 V C 0.579 176.669 176.094 -0.007 0.000 1.026 101 V CA -0.335 61.958 62.300 -0.011 0.000 0.868 101 V CB 1.411 33.218 31.823 -0.027 0.000 0.982 101 V HN 0.430 nan 8.190 nan 0.000 0.443 102 K N 2.264 122.659 120.400 -0.008 0.000 2.358 102 K HA 0.324 4.645 4.320 0.002 0.000 0.200 102 K C 0.085 176.684 176.600 -0.000 0.000 1.030 102 K CA -0.195 56.091 56.287 -0.002 0.000 1.097 102 K CB 0.548 33.048 32.500 -0.001 0.000 0.862 102 K HN 0.752 nan 8.250 nan 0.000 0.534 103 E N 0.586 120.784 120.200 -0.004 0.000 2.383 103 E HA 0.073 4.424 4.350 0.002 0.000 0.264 103 E C 0.655 177.261 176.600 0.010 0.000 1.050 103 E CA 0.010 56.412 56.400 0.003 0.000 0.896 103 E CB 1.089 30.790 29.700 0.001 0.000 0.982 103 E HN 0.198 nan 8.360 nan 0.000 0.424 104 A N 3.583 126.413 122.820 0.016 0.000 1.887 104 A HA -0.034 4.287 4.320 0.002 0.000 0.212 104 A C 1.014 178.614 177.584 0.026 0.000 1.198 104 A CA 0.407 52.455 52.037 0.019 0.000 0.628 104 A CB -0.392 18.619 19.000 0.018 0.000 0.847 104 A HN 0.639 nan 8.150 nan 0.000 0.449 105 N N 1.237 119.956 118.700 0.033 0.000 2.356 105 N HA 0.026 4.767 4.740 0.002 0.000 0.252 105 N C -0.476 175.064 175.510 0.051 0.000 1.241 105 N CA 0.555 53.632 53.050 0.044 0.000 0.861 105 N CB 0.258 38.778 38.487 0.054 0.000 1.075 105 N HN 0.296 nan 8.380 nan 0.000 0.461 106 Q N 0.927 120.761 119.800 0.056 0.000 2.274 106 Q HA 0.361 4.702 4.340 0.002 0.000 0.260 106 Q C -0.561 175.491 176.000 0.086 0.000 0.974 106 Q CA -0.596 55.246 55.803 0.065 0.000 0.876 106 Q CB 1.690 30.465 28.738 0.062 0.000 1.297 106 Q HN 0.738 nan 8.270 nan 0.000 0.446 107 S N 0.045 115.810 115.700 0.109 0.000 2.648 107 S HA 0.594 5.065 4.470 0.002 0.000 0.305 107 S C -0.003 174.667 174.600 0.117 0.000 1.094 107 S CA -0.508 57.770 58.200 0.130 0.000 0.983 107 S CB 1.413 64.730 63.200 0.195 0.000 1.101 107 S HN 0.590 nan 8.310 nan 0.000 0.514 108 T N 0.758 115.375 114.554 0.105 0.000 2.903 108 T HA 0.157 4.508 4.350 0.002 0.000 0.314 108 T C 1.245 175.993 174.700 0.081 0.000 1.078 108 T CA -0.210 61.942 62.100 0.087 0.000 1.114 108 T CB 0.268 69.178 68.868 0.070 0.000 0.987 108 T HN 0.776 nan 8.240 nan 0.000 0.548 109 L N 0.953 122.175 121.223 -0.002 0.000 2.042 109 L HA -0.025 4.316 4.340 0.002 0.000 0.210 109 L C 2.687 179.561 176.870 0.007 0.000 1.076 109 L CA 2.112 56.873 54.840 -0.131 0.000 0.749 109 L CB -0.949 40.795 42.059 -0.526 0.000 0.893 109 L HN 0.988 nan 8.230 nan 0.000 0.432 110 E N -0.357 119.850 120.200 0.012 0.000 2.038 110 E HA -0.289 4.062 4.350 0.002 0.000 0.195 110 E C 1.968 178.604 176.600 0.060 0.000 1.000 110 E CA 1.966 58.385 56.400 0.031 0.000 0.803 110 E CB -0.236 29.479 29.700 0.026 0.000 0.750 110 E HN 0.721 nan 8.360 nan 0.000 0.448 111 N N -0.793 117.956 118.700 0.082 0.000 2.166 111 N HA -0.158 4.583 4.740 0.002 0.000 0.186 111 N C 1.743 177.326 175.510 0.122 0.000 1.019 111 N CA 0.932 54.031 53.050 0.082 0.000 0.856 111 N CB -0.198 38.342 38.487 0.088 0.000 0.993 111 N HN 0.148 nan 8.380 nan 0.000 0.426 112 F N 1.800 121.782 119.950 0.052 0.000 2.134 112 F HA -0.067 4.461 4.527 0.001 0.000 0.299 112 F C 1.835 177.696 175.800 0.102 0.000 1.097 112 F CA 1.117 59.199 58.000 0.136 0.000 1.264 112 F CB -0.143 38.919 39.000 0.103 0.000 1.001 112 F HN -0.054 nan 8.300 nan 0.000 0.479 113 L N -0.069 121.290 121.223 0.226 0.000 2.046 113 L HA -0.178 4.163 4.340 0.002 0.000 0.208 113 L C 2.505 179.345 176.870 -0.049 0.000 1.077 113 L CA 1.127 56.018 54.840 0.084 0.000 0.747 113 L CB -0.816 41.294 42.059 0.085 0.000 0.896 113 L HN 0.096 nan 8.230 nan 0.000 0.432 114 E N 0.093 120.262 120.200 -0.052 0.000 2.077 114 E HA -0.234 4.117 4.350 0.002 0.000 0.193 114 E C 2.252 178.741 176.600 -0.186 0.000 0.989 114 E CA 1.000 57.342 56.400 -0.096 0.000 0.800 114 E CB -0.171 29.490 29.700 -0.065 0.000 0.746 114 E HN 0.220 nan 8.360 nan 0.000 0.452 115 R N 1.086 121.424 120.500 -0.269 0.000 2.075 115 R HA -0.091 4.250 4.340 0.002 0.000 0.232 115 R C 2.293 178.192 176.300 -0.668 0.000 1.126 115 R CA 0.731 56.529 56.100 -0.503 0.000 0.963 115 R CB -0.920 28.974 30.300 -0.677 0.000 0.858 115 R HN 0.175 nan 8.270 nan 0.000 0.435 116 L N 1.133 121.999 121.223 -0.596 0.000 2.083 116 L HA -0.106 4.235 4.340 0.002 0.000 0.209 116 L C 2.121 178.865 176.870 -0.209 0.000 1.083 116 L CA 1.961 56.574 54.840 -0.378 0.000 0.752 116 L CB -0.606 41.349 42.059 -0.174 0.000 0.899 116 L HN 0.214 nan 8.230 nan 0.000 0.433 117 K N -1.417 118.879 120.400 -0.173 0.000 2.057 117 K HA -0.166 4.155 4.320 0.002 0.000 0.207 117 K C 1.865 178.387 176.600 -0.129 0.000 1.049 117 K CA 1.836 58.051 56.287 -0.118 0.000 0.931 117 K CB -0.160 32.278 32.500 -0.102 0.000 0.714 117 K HN 0.396 nan 8.250 nan 0.000 0.440 118 T N 1.681 116.130 114.554 -0.175 0.000 2.684 118 T HA -0.132 4.219 4.350 0.002 0.000 0.267 118 T C 1.862 176.477 174.700 -0.142 0.000 1.036 118 T CA 1.570 63.575 62.100 -0.158 0.000 1.148 118 T CB -0.157 68.598 68.868 -0.189 0.000 0.863 118 T HN 0.194 nan 8.240 nan 0.000 0.436 119 I N 0.652 121.104 120.570 -0.196 0.000 2.208 119 I HA -0.188 3.983 4.170 0.002 0.000 0.245 119 I C 2.451 178.551 176.117 -0.029 0.000 1.097 119 I CA 1.020 62.237 61.300 -0.138 0.000 1.363 119 I CB -0.258 37.623 38.000 -0.199 0.000 1.051 119 I HN 0.215 nan 8.210 nan 0.000 0.413 120 M N -0.131 119.465 119.600 -0.005 0.000 2.156 120 M HA -0.120 4.361 4.480 0.002 0.000 0.264 120 M C 2.369 178.710 176.300 0.068 0.000 1.067 120 M CA 1.629 56.972 55.300 0.073 0.000 1.131 120 M CB -1.227 31.410 32.600 0.061 0.000 1.368 120 M HN 0.173 nan 8.290 nan 0.000 0.416 121 R N 0.001 120.504 120.500 0.004 0.000 2.120 121 R HA -0.191 4.150 4.340 0.002 0.000 0.234 121 R C 2.128 178.461 176.300 0.055 0.000 1.123 121 R CA 1.485 57.586 56.100 0.001 0.000 0.975 121 R CB -0.338 29.924 30.300 -0.065 0.000 0.866 121 R HN 0.349 nan 8.270 nan 0.000 0.446 122 E N 1.423 121.638 120.200 0.024 0.000 2.072 122 E HA -0.162 4.189 4.350 0.002 0.000 0.191 122 E C 1.520 178.156 176.600 0.060 0.000 0.985 122 E CA 1.552 57.967 56.400 0.025 0.000 0.801 122 E CB 0.099 29.791 29.700 -0.014 0.000 0.750 122 E HN 0.148 nan 8.360 nan 0.000 0.452 123 K N -0.783 119.664 120.400 0.078 0.000 2.032 123 K HA -0.211 4.110 4.320 0.002 0.000 0.209 123 K C 2.227 178.896 176.600 0.115 0.000 1.048 123 K CA 1.610 57.956 56.287 0.098 0.000 0.927 123 K CB -0.499 32.090 32.500 0.148 0.000 0.712 123 K HN 0.198 nan 8.250 nan 0.000 0.441 124 Y N 1.430 121.743 120.300 0.021 0.000 2.128 124 Y HA -0.289 4.263 4.550 0.003 0.000 0.284 124 Y C 2.749 178.651 175.900 0.003 0.000 1.154 124 Y CA 1.799 59.905 58.100 0.010 0.000 1.149 124 Y CB -0.593 37.866 38.460 -0.002 0.000 0.976 124 Y HN 0.012 nan 8.280 nan 0.000 0.505 125 S N -0.217 115.639 115.700 0.259 0.000 2.370 125 S HA -0.180 4.291 4.470 0.002 0.000 0.226 125 S C 2.027 176.663 174.600 0.060 0.000 1.033 125 S CA 1.437 59.731 58.200 0.156 0.000 1.011 125 S CB -0.289 62.968 63.200 0.095 0.000 0.852 125 S HN 0.384 nan 8.310 nan 0.000 0.457 126 K N 0.318 120.742 120.400 0.040 0.000 2.365 126 K HA 0.086 4.407 4.320 0.002 0.000 0.199 126 K C 2.016 178.607 176.600 -0.015 0.000 1.045 126 K CA 0.555 56.848 56.287 0.011 0.000 0.962 126 K CB -0.652 31.855 32.500 0.012 0.000 0.759 126 K HN 0.469 nan 8.250 nan 0.000 0.469 127 c N 0.926 119.496 118.600 -0.050 0.000 2.512 127 c HA 0.057 4.628 4.570 0.002 0.000 0.276 127 c C 1.556 175.576 174.090 -0.117 0.000 1.368 127 c CA -0.039 56.231 56.329 -0.099 0.000 1.755 127 c CB -0.311 42.089 42.510 -0.183 0.000 2.008 127 c HN 0.408 nan 8.230 nan 0.000 0.511 128 S N 0.691 116.323 115.700 -0.113 0.000 2.718 128 S HA 0.599 5.070 4.470 0.002 0.000 0.300 128 S C 0.032 174.616 174.600 -0.026 0.000 1.117 128 S CA -0.246 57.900 58.200 -0.090 0.000 1.002 128 S CB 1.113 64.249 63.200 -0.106 0.000 1.092 128 S HN 0.515 nan 8.310 nan 0.000 0.542 129 S N 0.000 115.691 115.700 -0.015 0.000 2.498 129 S HA 0.000 4.471 4.470 0.002 0.000 0.327 129 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 129 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517