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 3nfq_1_A DATA FIRST_RESID 8 DATA SEQUENCE DDLEQYLDEK ILRLKDEXNI AAQLDIDTLN KRIETGDTSL IAXQKVKLLP DATA SEQUENCE KVVSVLSKAN LADTILDNNL LQSVRIWLEP LPDGSLPSFE IQKSLFAALN DATA SEQUENCE DLPVKTEHLK ESGLGRVVIF YTKSKRVEAQ LARLAEKLIA EWTRPII 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.311 176.300 0.018 0.000 2.045 8 D CA 0.000 54.007 54.000 0.012 0.000 0.868 8 D CB 0.000 40.804 40.800 0.006 0.000 0.688 9 D N 1.019 121.430 120.400 0.018 0.000 2.380 9 D HA 0.046 4.686 4.640 0.000 0.000 0.212 9 D C 2.088 178.418 176.300 0.049 0.000 1.021 9 D CA -0.039 53.979 54.000 0.030 0.000 0.884 9 D CB -0.006 40.803 40.800 0.016 0.000 1.001 9 D HN 0.170 nan 8.370 nan 0.000 0.506 10 L N 0.686 121.926 121.223 0.027 0.000 2.083 10 L HA -0.105 4.235 4.340 0.000 0.000 0.209 10 L C 2.401 179.326 176.870 0.092 0.000 1.083 10 L CA 1.172 56.034 54.840 0.036 0.000 0.752 10 L CB -0.121 41.938 42.059 -0.001 0.000 0.899 10 L HN -0.078 nan 8.230 nan 0.000 0.433 11 E N -0.467 119.768 120.200 0.058 0.000 2.285 11 E HA -0.180 4.170 4.350 0.000 0.000 0.194 11 E C 2.045 178.675 176.600 0.050 0.000 0.997 11 E CA 0.714 57.143 56.400 0.049 0.000 0.845 11 E CB -0.005 29.709 29.700 0.023 0.000 0.782 11 E HN 0.614 nan 8.360 nan 0.000 0.491 12 Q N -0.506 119.331 119.800 0.061 0.000 2.187 12 Q HA -0.089 4.251 4.340 0.000 0.000 0.199 12 Q C 1.877 177.917 176.000 0.067 0.000 0.957 12 Q CA 0.642 56.474 55.803 0.047 0.000 0.857 12 Q CB -0.100 28.662 28.738 0.041 0.000 0.929 12 Q HN 0.314 nan 8.270 nan 0.000 0.453 13 Y N 1.074 121.364 120.300 -0.016 0.000 2.242 13 Y HA -0.196 4.354 4.550 0.000 0.000 0.291 13 Y C 1.671 177.559 175.900 -0.020 0.000 1.137 13 Y CA 1.230 59.320 58.100 -0.017 0.000 1.181 13 Y CB -0.016 38.435 38.460 -0.015 0.000 0.989 13 Y HN -0.002 nan 8.280 nan 0.000 0.527 14 L N -0.217 121.043 121.223 0.061 0.000 2.027 14 L HA -0.205 4.135 4.340 0.000 0.000 0.206 14 L C 2.128 178.930 176.870 -0.113 0.000 1.074 14 L CA 1.493 56.307 54.840 -0.043 0.000 0.745 14 L CB -0.715 41.370 42.059 0.044 0.000 0.898 14 L HN 0.161 nan 8.230 nan 0.000 0.433 15 D N 0.137 120.497 120.400 -0.067 0.000 2.106 15 D HA -0.274 4.367 4.640 0.000 0.000 0.191 15 D C 2.020 178.256 176.300 -0.106 0.000 0.997 15 D CA 1.716 55.672 54.000 -0.073 0.000 0.834 15 D CB -0.173 40.602 40.800 -0.042 0.000 0.956 15 D HN 0.430 nan 8.370 nan 0.000 0.448 16 E N 0.412 120.536 120.200 -0.126 0.000 2.153 16 E HA -0.233 4.117 4.350 0.000 0.000 0.194 16 E C 1.928 178.414 176.600 -0.190 0.000 0.988 16 E CA 0.996 57.312 56.400 -0.139 0.000 0.811 16 E CB 0.080 29.706 29.700 -0.124 0.000 0.746 16 E HN -0.020 nan 8.360 nan 0.000 0.466 17 K N 0.829 121.056 120.400 -0.289 0.000 2.057 17 K HA -0.120 4.200 4.320 0.000 0.000 0.206 17 K C 1.974 178.468 176.600 -0.177 0.000 1.050 17 K CA 0.875 56.990 56.287 -0.287 0.000 0.935 17 K CB -0.202 32.043 32.500 -0.426 0.000 0.715 17 K HN 0.204 nan 8.250 nan 0.000 0.439 18 I N 1.556 122.034 120.570 -0.153 0.000 2.353 18 I HA -0.159 4.011 4.170 0.000 0.000 0.248 18 I C 2.207 178.257 176.117 -0.113 0.000 1.119 18 I CA 0.777 62.002 61.300 -0.125 0.000 1.417 18 I CB -0.385 37.547 38.000 -0.113 0.000 1.078 18 I HN 0.058 nan 8.210 nan 0.000 0.421 19 L N -0.585 120.576 121.223 -0.104 0.000 2.141 19 L HA -0.145 4.196 4.340 0.000 0.000 0.209 19 L C 2.602 179.425 176.870 -0.077 0.000 1.094 19 L CA 1.067 55.856 54.840 -0.085 0.000 0.763 19 L CB -0.525 41.492 42.059 -0.071 0.000 0.908 19 L HN 0.126 nan 8.230 nan 0.000 0.437 20 R N -0.369 120.080 120.500 -0.085 0.000 2.092 20 R HA -0.145 4.195 4.340 0.000 0.000 0.231 20 R C 2.215 178.476 176.300 -0.065 0.000 1.119 20 R CA 1.090 57.149 56.100 -0.070 0.000 0.970 20 R CB -0.355 29.899 30.300 -0.078 0.000 0.864 20 R HN 0.195 nan 8.270 nan 0.000 0.440 21 L N 1.631 122.804 121.223 -0.085 0.000 2.056 21 L HA -0.140 4.200 4.340 0.000 0.000 0.207 21 L C 2.236 179.046 176.870 -0.100 0.000 1.078 21 L CA 1.797 56.584 54.840 -0.090 0.000 0.749 21 L CB -0.393 41.598 42.059 -0.114 0.000 0.901 21 L HN -0.037 nan 8.230 nan 0.000 0.433 22 K N -0.562 119.774 120.400 -0.106 0.000 2.009 22 K HA -0.226 4.094 4.320 0.000 0.000 0.210 22 K C 1.754 178.317 176.600 -0.062 0.000 1.049 22 K CA 2.059 58.282 56.287 -0.106 0.000 0.929 22 K CB -0.226 32.216 32.500 -0.097 0.000 0.714 22 K HN 0.375 nan 8.250 nan 0.000 0.440 23 D N 0.928 121.303 120.400 -0.042 0.000 2.104 23 D HA -0.116 4.524 4.640 0.000 0.000 0.194 23 D C 0.701 177.008 176.300 0.011 0.000 0.994 23 D CA 0.913 54.905 54.000 -0.014 0.000 0.830 23 D CB -0.200 40.590 40.800 -0.016 0.000 0.959 23 D HN 0.305 nan 8.370 nan 0.000 0.452 27 I N 2.217 122.844 120.570 0.095 0.000 2.226 27 I HA -0.155 4.015 4.170 0.000 0.000 0.245 27 I C 2.584 178.739 176.117 0.065 0.000 1.100 27 I CA 1.560 62.898 61.300 0.063 0.000 1.374 27 I CB -0.152 37.876 38.000 0.046 0.000 1.057 27 I HN 0.245 nan 8.210 nan 0.000 0.413 28 A N 0.617 123.502 122.820 0.108 0.000 1.933 28 A HA -0.173 4.147 4.320 0.000 0.000 0.218 28 A C 2.518 180.080 177.584 -0.036 0.000 1.175 28 A CA 1.874 53.942 52.037 0.051 0.000 0.628 28 A CB -0.821 18.247 19.000 0.113 0.000 0.814 28 A HN 0.435 nan 8.150 nan 0.000 0.444 29 A N -1.161 121.674 122.820 0.026 0.000 1.898 29 A HA -0.154 4.166 4.320 0.000 0.000 0.216 29 A C 2.155 179.717 177.584 -0.037 0.000 1.181 29 A CA 2.046 54.041 52.037 -0.069 0.000 0.620 29 A CB -0.475 18.574 19.000 0.083 0.000 0.819 29 A HN 0.502 nan 8.150 nan 0.000 0.442 30 Q N 0.084 119.890 119.800 0.009 0.000 2.050 30 Q HA -0.066 4.274 4.340 0.000 0.000 0.202 30 Q C 1.881 177.873 176.000 -0.015 0.000 0.980 30 Q CA 1.702 57.506 55.803 0.001 0.000 0.840 30 Q CB -0.570 28.177 28.738 0.015 0.000 0.898 30 Q HN 0.654 nan 8.270 nan 0.000 0.424 31 L N 0.368 121.581 121.223 -0.016 0.000 2.012 31 L HA -0.235 4.106 4.340 0.000 0.000 0.210 31 L C 1.967 178.812 176.870 -0.041 0.000 1.073 31 L CA 1.568 56.394 54.840 -0.024 0.000 0.748 31 L CB -0.583 41.464 42.059 -0.019 0.000 0.891 31 L HN 0.220 nan 8.230 nan 0.000 0.431 32 D N -0.065 120.294 120.400 -0.068 0.000 2.117 32 D HA -0.154 4.486 4.640 0.000 0.000 0.197 32 D C 2.248 178.509 176.300 -0.064 0.000 0.987 32 D CA 1.002 54.951 54.000 -0.085 0.000 0.829 32 D CB -0.036 40.675 40.800 -0.149 0.000 0.961 32 D HN 0.139 nan 8.370 nan 0.000 0.460 33 I N 1.476 122.013 120.570 -0.055 0.000 2.208 33 I HA -0.215 3.955 4.170 0.000 0.000 0.245 33 I C 1.636 177.737 176.117 -0.027 0.000 1.097 33 I CA 1.293 62.571 61.300 -0.037 0.000 1.363 33 I CB -0.843 37.141 38.000 -0.027 0.000 1.051 33 I HN -0.017 nan 8.210 nan 0.000 0.413 34 D N 0.439 120.825 120.400 -0.024 0.000 2.104 34 D HA -0.145 4.496 4.640 0.000 0.000 0.194 34 D C 2.180 178.468 176.300 -0.019 0.000 0.994 34 D CA 1.642 55.632 54.000 -0.017 0.000 0.830 34 D CB -0.377 40.415 40.800 -0.014 0.000 0.959 34 D HN 0.255 nan 8.370 nan 0.000 0.452 35 T N 1.299 115.839 114.554 -0.024 0.000 2.746 35 T HA -0.139 4.211 4.350 0.000 0.000 0.267 35 T C 1.923 176.610 174.700 -0.022 0.000 1.039 35 T CA 0.601 62.687 62.100 -0.023 0.000 1.142 35 T CB -0.365 68.486 68.868 -0.029 0.000 0.866 35 T HN 0.034 nan 8.240 nan 0.000 0.444 36 L N 2.160 123.368 121.223 -0.026 0.000 1.989 36 L HA -0.102 4.238 4.340 0.000 0.000 0.211 36 L C 1.987 178.848 176.870 -0.015 0.000 1.071 36 L CA 1.785 56.612 54.840 -0.021 0.000 0.749 36 L CB -0.901 41.143 42.059 -0.025 0.000 0.890 36 L HN 0.104 nan 8.230 nan 0.000 0.431 37 N N 0.080 118.772 118.700 -0.015 0.000 2.104 37 N HA -0.251 4.490 4.740 0.000 0.000 0.190 37 N C 1.865 177.370 175.510 -0.009 0.000 1.024 37 N CA 1.636 54.679 53.050 -0.011 0.000 0.853 37 N CB -0.311 38.169 38.487 -0.010 0.000 1.008 37 N HN 0.450 nan 8.380 nan 0.000 0.424 38 K N 1.100 121.494 120.400 -0.010 0.000 2.026 38 K HA -0.072 4.248 4.320 0.000 0.000 0.208 38 K C 2.136 178.732 176.600 -0.008 0.000 1.048 38 K CA 0.928 57.210 56.287 -0.008 0.000 0.929 38 K CB 0.042 32.536 32.500 -0.009 0.000 0.713 38 K HN 0.044 nan 8.250 nan 0.000 0.439 39 R N 0.735 121.230 120.500 -0.009 0.000 2.105 39 R HA -0.146 4.194 4.340 0.000 0.000 0.239 39 R C 2.121 178.418 176.300 -0.006 0.000 1.135 39 R CA 1.640 57.736 56.100 -0.008 0.000 0.967 39 R CB -0.282 30.012 30.300 -0.009 0.000 0.861 39 R HN 0.257 nan 8.270 nan 0.000 0.442 40 I N 0.644 121.211 120.570 -0.006 0.000 2.133 40 I HA -0.227 3.943 4.170 0.000 0.000 0.238 40 I C 2.193 178.308 176.117 -0.004 0.000 1.074 40 I CA 1.536 62.834 61.300 -0.004 0.000 1.342 40 I CB -0.237 37.761 38.000 -0.005 0.000 1.053 40 I HN 0.241 nan 8.210 nan 0.000 0.404 41 E N 0.110 120.307 120.200 -0.004 0.000 2.085 41 E HA -0.244 4.106 4.350 0.000 0.000 0.194 41 E C 2.027 178.625 176.600 -0.003 0.000 0.994 41 E CA 2.237 58.635 56.400 -0.003 0.000 0.801 41 E CB -0.069 29.628 29.700 -0.004 0.000 0.743 41 E HN 0.576 nan 8.360 nan 0.000 0.453 42 T N -3.953 110.599 114.554 -0.004 0.000 3.065 42 T HA 0.203 4.553 4.350 0.000 0.000 0.252 42 T C 1.604 176.302 174.700 -0.003 0.000 1.099 42 T CA 0.412 62.510 62.100 -0.003 0.000 1.063 42 T CB 0.459 69.325 68.868 -0.004 0.000 0.948 42 T HN 0.273 nan 8.240 nan 0.000 0.506 43 G N 1.777 110.575 108.800 -0.003 0.000 2.187 43 G HA2 -0.261 3.699 3.960 0.000 0.000 0.261 43 G HA3 -0.261 3.699 3.960 0.000 0.000 0.261 43 G C -0.171 174.728 174.900 -0.003 0.000 1.000 43 G CA 0.307 45.406 45.100 -0.002 0.000 0.718 43 G HN 0.738 nan 8.290 nan 0.000 0.519 44 D N 0.793 121.191 120.400 -0.003 0.000 2.365 44 D HA 0.430 5.070 4.640 0.000 0.000 0.237 44 D C 1.832 178.130 176.300 -0.004 0.000 1.190 44 D CA 0.400 54.398 54.000 -0.003 0.000 0.867 44 D CB 0.503 41.301 40.800 -0.004 0.000 1.050 44 D HN 0.247 nan 8.370 nan 0.000 0.491 45 T N -0.393 114.159 114.554 -0.003 0.000 3.148 45 T HA -0.059 4.292 4.350 0.000 0.000 0.253 45 T C 1.522 176.220 174.700 -0.003 0.000 1.134 45 T CA 0.455 62.553 62.100 -0.003 0.000 1.051 45 T CB -0.203 68.664 68.868 -0.002 0.000 0.959 45 T HN 0.234 nan 8.240 nan 0.000 0.525 46 S N 0.851 116.549 115.700 -0.003 0.000 2.562 46 S HA 0.259 4.729 4.470 0.000 0.000 0.221 46 S C 0.592 175.189 174.600 -0.005 0.000 0.975 46 S CA -0.507 57.691 58.200 -0.004 0.000 0.918 46 S CB -0.642 62.556 63.200 -0.003 0.000 0.772 46 S HN 0.537 nan 8.310 nan 0.000 0.531 47 L N 2.033 123.253 121.223 -0.006 0.000 2.281 47 L HA 0.597 4.938 4.340 0.000 0.000 0.285 47 L C -0.318 176.545 176.870 -0.011 0.000 1.074 47 L CA -0.325 54.510 54.840 -0.009 0.000 0.817 47 L CB 1.022 43.076 42.059 -0.009 0.000 1.168 47 L HN 0.293 nan 8.230 nan 0.000 0.434 48 I N 2.334 122.895 120.570 -0.014 0.000 2.656 48 I HA 0.578 4.748 4.170 0.000 0.000 0.292 48 I C 0.158 176.258 176.117 -0.027 0.000 1.144 48 I CA -0.355 60.934 61.300 -0.018 0.000 1.038 48 I CB 1.900 39.892 38.000 -0.013 0.000 1.244 48 I HN 0.703 nan 8.210 nan 0.000 0.420 52 K N 1.428 121.647 120.400 -0.303 0.000 2.032 52 K HA -0.101 4.219 4.320 0.000 0.000 0.209 52 K C 2.035 178.471 176.600 -0.273 0.000 1.048 52 K CA 2.208 58.123 56.287 -0.619 0.000 0.927 52 K CB -0.299 31.451 32.500 -1.251 0.000 0.712 52 K HN 0.206 nan 8.250 nan 0.000 0.441 53 V N -0.338 119.470 119.914 -0.177 0.000 2.490 53 V HA -0.214 3.906 4.120 0.000 0.000 0.250 53 V C 1.843 177.944 176.094 0.011 0.000 1.061 53 V CA 1.528 63.800 62.300 -0.047 0.000 1.064 53 V CB -0.548 31.254 31.823 -0.035 0.000 0.670 53 V HN 0.184 nan 8.190 nan 0.000 0.461 54 K N -0.056 120.346 120.400 0.003 0.000 2.148 54 K HA 0.024 4.344 4.320 0.000 0.000 0.204 54 K C 2.017 178.658 176.600 0.068 0.000 1.050 54 K CA 1.507 57.812 56.287 0.030 0.000 0.942 54 K CB -0.247 32.264 32.500 0.018 0.000 0.724 54 K HN 0.443 nan 8.250 nan 0.000 0.446 55 L N 1.081 122.375 121.223 0.118 0.000 2.341 55 L HA 0.017 4.357 4.340 0.000 0.000 0.214 55 L C 1.803 178.812 176.870 0.232 0.000 1.115 55 L CA 0.815 55.768 54.840 0.188 0.000 0.820 55 L CB -0.278 41.955 42.059 0.289 0.000 0.944 55 L HN 0.025 nan 8.230 nan 0.000 0.452 56 L N 0.791 122.175 121.223 0.268 0.000 2.013 56 L HA -0.138 4.202 4.340 0.000 0.000 0.212 56 L C -0.545 176.401 176.870 0.126 0.000 1.073 56 L CA 2.174 57.177 54.840 0.272 0.000 0.753 56 L CB -1.701 40.502 42.059 0.241 0.000 0.890 56 L HN 0.177 nan 8.230 nan 0.000 0.432 57 P HA -0.240 nan 4.420 nan 0.000 0.216 57 P C 1.492 178.811 177.300 0.031 0.000 1.153 57 P CA 1.768 64.898 63.100 0.050 0.000 0.858 57 P CB -0.098 31.628 31.700 0.044 0.000 0.789 58 K N -0.301 120.118 120.400 0.032 0.000 2.097 58 K HA -0.086 4.234 4.320 0.000 0.000 0.205 58 K C 1.830 178.414 176.600 -0.026 0.000 1.050 58 K CA 1.093 57.383 56.287 0.006 0.000 0.938 58 K CB -0.431 32.075 32.500 0.010 0.000 0.718 58 K HN -0.086 nan 8.250 nan 0.000 0.442 59 V N 0.707 120.599 119.914 -0.036 0.000 2.295 59 V HA -0.225 3.896 4.120 0.000 0.000 0.246 59 V C 2.308 178.345 176.094 -0.095 0.000 1.049 59 V CA 1.446 63.675 62.300 -0.119 0.000 1.024 59 V CB -0.162 31.526 31.823 -0.225 0.000 0.648 59 V HN 0.140 nan 8.190 nan 0.000 0.447 60 V N -0.372 119.515 119.914 -0.045 0.000 2.287 60 V HA -0.281 3.839 4.120 0.000 0.000 0.248 60 V C 2.695 178.771 176.094 -0.030 0.000 1.053 60 V CA 2.421 64.703 62.300 -0.031 0.000 1.027 60 V CB -0.687 31.137 31.823 0.002 0.000 0.646 60 V HN 0.629 nan 8.190 nan 0.000 0.447 61 S N -0.359 115.329 115.700 -0.020 0.000 2.359 61 S HA -0.213 4.257 4.470 0.000 0.000 0.222 61 S C 1.999 176.580 174.600 -0.031 0.000 1.038 61 S CA 2.235 60.425 58.200 -0.018 0.000 1.051 61 S CB -0.321 62.873 63.200 -0.009 0.000 0.944 61 S HN 0.318 nan 8.310 nan 0.000 0.433 62 V N 2.187 122.073 119.914 -0.046 0.000 2.255 62 V HA -0.171 3.949 4.120 0.000 0.000 0.247 62 V C 2.434 178.486 176.094 -0.070 0.000 1.051 62 V CA 2.052 64.316 62.300 -0.060 0.000 1.018 62 V CB -0.778 30.997 31.823 -0.081 0.000 0.641 62 V HN 0.501 nan 8.190 nan 0.000 0.445 63 L N 0.913 122.085 121.223 -0.085 0.000 2.265 63 L HA -0.125 4.215 4.340 0.000 0.000 0.215 63 L C 2.460 179.293 176.870 -0.062 0.000 1.117 63 L CA 1.620 56.404 54.840 -0.092 0.000 0.782 63 L CB -0.554 41.439 42.059 -0.111 0.000 0.914 63 L HN 0.575 nan 8.230 nan 0.000 0.441 64 S N -1.341 114.333 115.700 -0.043 0.000 2.528 64 S HA -0.006 4.464 4.470 0.000 0.000 0.219 64 S C 0.830 175.416 174.600 -0.022 0.000 0.985 64 S CA -0.176 58.009 58.200 -0.025 0.000 0.914 64 S CB -0.100 63.091 63.200 -0.014 0.000 0.776 64 S HN 0.242 nan 8.310 nan 0.000 0.526 65 K N 1.650 122.033 120.400 -0.029 0.000 2.310 65 K HA 0.503 4.823 4.320 0.000 0.000 0.290 65 K C 1.194 177.778 176.600 -0.025 0.000 1.077 65 K CA 0.149 56.422 56.287 -0.022 0.000 0.922 65 K CB 1.042 33.530 32.500 -0.020 0.000 1.057 65 K HN 0.261 nan 8.250 nan 0.000 0.479 66 A N 3.945 126.755 122.820 -0.017 0.000 1.917 66 A HA -0.266 4.054 4.320 0.000 0.000 0.219 66 A C 1.482 179.053 177.584 -0.021 0.000 1.182 66 A CA 2.152 54.179 52.037 -0.017 0.000 0.633 66 A CB -0.572 18.422 19.000 -0.009 0.000 0.819 66 A HN 0.908 nan 8.150 nan 0.000 0.448 67 N N -0.176 118.515 118.700 -0.015 0.000 2.461 67 N HA 0.119 4.859 4.740 0.000 0.000 0.188 67 N C 0.857 176.356 175.510 -0.019 0.000 1.134 67 N CA 0.527 53.569 53.050 -0.014 0.000 0.878 67 N CB -0.267 38.217 38.487 -0.005 0.000 0.972 67 N HN 0.493 nan 8.380 nan 0.000 0.456 68 L N -0.824 120.381 121.223 -0.030 0.000 2.585 68 L HA 0.369 4.709 4.340 0.000 0.000 0.226 68 L C 2.141 178.972 176.870 -0.065 0.000 1.113 68 L CA 0.069 54.884 54.840 -0.042 0.000 0.876 68 L CB -0.177 41.854 42.059 -0.046 0.000 1.072 68 L HN 0.240 nan 8.230 nan 0.000 0.468 69 A N 0.749 123.529 122.820 -0.066 0.000 1.873 69 A HA -0.263 4.057 4.320 0.000 0.000 0.218 69 A C 1.873 179.391 177.584 -0.111 0.000 1.193 69 A CA 2.192 54.172 52.037 -0.095 0.000 0.629 69 A CB -0.428 18.523 19.000 -0.082 0.000 0.826 69 A HN 0.323 nan 8.150 nan 0.000 0.447 70 D N -0.543 119.811 120.400 -0.077 0.000 2.104 70 D HA -0.114 4.526 4.640 0.000 0.000 0.194 70 D C 2.124 178.381 176.300 -0.072 0.000 0.994 70 D CA 2.042 56.002 54.000 -0.066 0.000 0.830 70 D CB -0.821 39.958 40.800 -0.036 0.000 0.959 70 D HN 0.466 nan 8.370 nan 0.000 0.452 71 T N 1.065 115.581 114.554 -0.064 0.000 2.746 71 T HA -0.079 4.271 4.350 0.000 0.000 0.267 71 T C 2.291 176.936 174.700 -0.092 0.000 1.039 71 T CA 0.564 62.624 62.100 -0.065 0.000 1.142 71 T CB -0.239 68.594 68.868 -0.057 0.000 0.866 71 T HN 0.143 nan 8.240 nan 0.000 0.444 72 I N 0.723 121.224 120.570 -0.115 0.000 2.127 72 I HA -0.170 4.000 4.170 0.000 0.000 0.241 72 I C 2.323 178.334 176.117 -0.176 0.000 1.075 72 I CA 1.410 62.621 61.300 -0.148 0.000 1.334 72 I CB -0.370 37.532 38.000 -0.163 0.000 1.040 72 I HN 0.184 nan 8.210 nan 0.000 0.405 73 L N -0.112 120.983 121.223 -0.215 0.000 2.072 73 L HA -0.191 4.150 4.340 0.000 0.000 0.205 73 L C 2.069 178.862 176.870 -0.127 0.000 1.079 73 L CA 1.084 55.738 54.840 -0.310 0.000 0.752 73 L CB -0.639 41.102 42.059 -0.530 0.000 0.906 73 L HN 0.244 nan 8.230 nan 0.000 0.436 74 D N 0.139 120.496 120.400 -0.072 0.000 2.178 74 D HA -0.132 4.509 4.640 0.000 0.000 0.202 74 D C 1.300 177.583 176.300 -0.029 0.000 0.974 74 D CA 1.120 55.109 54.000 -0.018 0.000 0.841 74 D CB -0.268 40.521 40.800 -0.018 0.000 0.953 74 D HN 0.360 nan 8.370 nan 0.000 0.478 75 N N 0.414 119.080 118.700 -0.057 0.000 2.268 75 N HA 0.047 4.787 4.740 0.000 0.000 0.204 75 N C -0.285 175.185 175.510 -0.067 0.000 1.124 75 N CA -0.074 52.941 53.050 -0.059 0.000 0.838 75 N CB -0.060 38.385 38.487 -0.070 0.000 0.994 75 N HN 0.094 nan 8.380 nan 0.000 0.489 76 N N 0.309 118.969 118.700 -0.067 0.000 2.735 76 N HA -0.210 4.530 4.740 0.000 0.000 0.248 76 N C 0.646 176.094 175.510 -0.103 0.000 1.083 76 N CA -0.276 52.732 53.050 -0.070 0.000 0.703 76 N CB -0.548 37.911 38.487 -0.046 0.000 1.005 76 N HN 0.194 nan 8.380 nan 0.000 0.550 77 L N 0.601 121.745 121.223 -0.131 0.000 2.187 77 L HA -0.053 4.288 4.340 0.000 0.000 0.213 77 L C 1.966 178.723 176.870 -0.189 0.000 1.100 77 L CA 1.515 56.258 54.840 -0.162 0.000 0.765 77 L CB -0.183 41.770 42.059 -0.177 0.000 0.904 77 L HN 0.446 nan 8.230 nan 0.000 0.437 78 L N -1.026 120.085 121.223 -0.187 0.000 2.261 78 L HA -0.247 4.094 4.340 0.000 0.000 0.216 78 L C 2.510 179.287 176.870 -0.155 0.000 1.114 78 L CA 1.160 55.881 54.840 -0.198 0.000 0.777 78 L CB -0.547 41.382 42.059 -0.217 0.000 0.910 78 L HN 0.505 nan 8.230 nan 0.000 0.440 79 Q N -0.170 119.558 119.800 -0.120 0.000 2.050 79 Q HA -0.197 4.143 4.340 0.000 0.000 0.202 79 Q C 2.328 178.271 176.000 -0.094 0.000 0.980 79 Q CA 2.038 57.790 55.803 -0.085 0.000 0.840 79 Q CB 0.111 28.812 28.738 -0.063 0.000 0.898 79 Q HN 0.424 nan 8.270 nan 0.000 0.424 80 S N -0.320 115.296 115.700 -0.139 0.000 2.383 80 S HA -0.109 4.361 4.470 0.000 0.000 0.227 80 S C 1.953 176.373 174.600 -0.300 0.000 1.026 80 S CA 1.118 59.208 58.200 -0.184 0.000 0.981 80 S CB -0.134 62.919 63.200 -0.246 0.000 0.818 80 S HN 0.231 nan 8.310 nan 0.000 0.472 81 V N 2.211 121.931 119.914 -0.323 0.000 2.343 81 V HA -0.182 3.938 4.120 0.000 0.000 0.247 81 V C 2.552 178.555 176.094 -0.152 0.000 1.051 81 V CA 1.818 63.927 62.300 -0.318 0.000 1.036 81 V CB -0.651 30.993 31.823 -0.298 0.000 0.654 81 V HN 0.425 nan 8.190 nan 0.000 0.451 82 R N 0.019 120.452 120.500 -0.111 0.000 2.096 82 R HA -0.129 4.211 4.340 0.000 0.000 0.235 82 R C 2.266 178.589 176.300 0.039 0.000 1.127 82 R CA 1.794 57.871 56.100 -0.038 0.000 0.968 82 R CB -0.327 29.955 30.300 -0.031 0.000 0.861 82 R HN 0.472 nan 8.270 nan 0.000 0.440 83 I N -0.197 120.407 120.570 0.056 0.000 2.226 83 I HA -0.279 3.891 4.170 0.000 0.000 0.245 83 I C 1.829 178.108 176.117 0.270 0.000 1.100 83 I CA 1.096 62.479 61.300 0.138 0.000 1.374 83 I CB -0.331 37.757 38.000 0.147 0.000 1.057 83 I HN 0.266 nan 8.210 nan 0.000 0.413 84 W N 0.610 121.891 121.300 -0.031 0.000 2.363 84 W HA -0.135 4.525 4.660 0.000 0.000 0.296 84 W C 2.298 178.823 176.519 0.011 0.000 1.212 84 W CA 0.918 58.252 57.345 -0.018 0.000 1.260 84 W CB -0.914 28.523 29.460 -0.038 0.000 1.131 84 W HN 0.104 nan 8.180 nan 0.000 0.530 85 L N -0.116 121.242 121.223 0.226 0.000 2.307 85 L HA 0.025 4.366 4.340 0.000 0.000 0.211 85 L C 1.350 178.403 176.870 0.305 0.000 1.099 85 L CA 0.286 55.257 54.840 0.218 0.000 0.816 85 L CB -0.737 41.322 42.059 0.000 0.000 0.952 85 L HN -0.071 nan 8.230 nan 0.000 0.455 86 E N 2.277 122.582 120.200 0.175 0.000 2.398 86 E HA 0.119 4.469 4.350 0.000 0.000 0.263 86 E C -2.319 174.276 176.600 -0.009 0.000 1.046 86 E CA -1.767 54.680 56.400 0.079 0.000 0.908 86 E CB 0.091 29.802 29.700 0.019 0.000 0.963 86 E HN -0.031 nan 8.360 nan 0.000 0.431 87 P HA 0.082 nan 4.420 nan 0.000 0.274 87 P C -0.198 177.012 177.300 -0.149 0.000 1.231 87 P CA -0.190 62.768 63.100 -0.237 0.000 0.790 87 P CB 0.729 32.049 31.700 -0.632 0.000 0.951 88 L N 3.151 124.327 121.223 -0.079 0.000 2.479 88 L HA 0.188 4.528 4.340 0.000 0.000 0.249 88 L C -1.002 175.833 176.870 -0.059 0.000 1.178 88 L CA -1.831 52.977 54.840 -0.052 0.000 0.811 88 L CB -0.160 41.884 42.059 -0.025 0.000 1.187 88 L HN 0.223 nan 8.230 nan 0.000 0.480 89 P HA -0.174 nan 4.420 nan 0.000 0.218 89 P C 0.648 177.941 177.300 -0.011 0.000 1.148 89 P CA 1.107 64.190 63.100 -0.028 0.000 0.822 89 P CB -0.009 31.681 31.700 -0.017 0.000 0.784 90 D N -1.562 118.835 120.400 -0.004 0.000 2.363 90 D HA 0.012 4.652 4.640 0.000 0.000 0.226 90 D C 1.419 177.734 176.300 0.025 0.000 1.020 90 D CA 0.920 54.926 54.000 0.010 0.000 0.892 90 D CB -0.933 39.872 40.800 0.009 0.000 0.900 90 D HN 0.254 nan 8.370 nan 0.000 0.531 91 G N -0.045 108.767 108.800 0.020 0.000 2.176 91 G HA2 -0.266 3.694 3.960 0.000 0.000 0.232 91 G HA3 -0.266 3.694 3.960 0.000 0.000 0.232 91 G C 0.358 175.306 174.900 0.081 0.000 0.986 91 G CA 0.365 45.507 45.100 0.069 0.000 0.643 91 G HN 0.843 nan 8.290 nan 0.000 0.522 92 S N -0.088 115.635 115.700 0.038 0.000 2.592 92 S HA 0.789 5.259 4.470 0.000 0.000 0.271 92 S C 0.251 174.878 174.600 0.045 0.000 1.326 92 S CA -0.449 57.778 58.200 0.045 0.000 1.024 92 S CB 1.957 65.174 63.200 0.030 0.000 0.921 92 S HN 0.673 nan 8.310 nan 0.000 0.527 93 L N 1.650 122.916 121.223 0.071 0.000 2.303 93 L HA 0.603 4.943 4.340 0.000 0.000 0.266 93 L C -1.812 175.123 176.870 0.108 0.000 1.011 93 L CA -2.560 52.343 54.840 0.104 0.000 0.818 93 L CB 1.639 43.773 42.059 0.125 0.000 1.326 93 L HN 0.598 nan 8.230 nan 0.000 0.435 94 P HA 0.084 nan 4.420 nan 0.000 0.275 94 P C -0.575 176.800 177.300 0.126 0.000 1.270 94 P CA -0.421 62.736 63.100 0.095 0.000 0.791 94 P CB 0.367 32.124 31.700 0.095 0.000 1.089 95 S N -1.056 114.700 115.700 0.094 0.000 2.589 95 S HA 0.007 4.477 4.470 0.000 0.000 0.265 95 S C 1.107 175.822 174.600 0.193 0.000 1.342 95 S CA -0.477 57.803 58.200 0.134 0.000 1.005 95 S CB -0.229 63.028 63.200 0.094 0.000 0.909 95 S HN 0.415 nan 8.310 nan 0.000 0.555 96 F N 1.755 121.761 119.950 0.094 0.000 2.126 96 F HA -0.080 4.447 4.527 0.000 0.000 0.299 96 F C 2.079 177.948 175.800 0.114 0.000 1.096 96 F CA 2.175 60.241 58.000 0.111 0.000 1.255 96 F CB -0.666 38.381 39.000 0.078 0.000 0.997 96 F HN 0.710 nan 8.300 nan 0.000 0.479 97 E N 0.521 120.803 120.200 0.136 0.000 2.110 97 E HA -0.184 4.167 4.350 0.000 0.000 0.193 97 E C 2.275 178.873 176.600 -0.004 0.000 0.988 97 E CA 1.713 58.137 56.400 0.041 0.000 0.804 97 E CB -0.443 29.320 29.700 0.106 0.000 0.745 97 E HN 0.509 nan 8.360 nan 0.000 0.458 98 I N 0.629 121.224 120.570 0.040 0.000 2.252 98 I HA -0.304 3.866 4.170 0.000 0.000 0.245 98 I C 2.257 178.414 176.117 0.067 0.000 1.102 98 I CA 1.148 62.497 61.300 0.081 0.000 1.385 98 I CB -0.158 37.895 38.000 0.089 0.000 1.064 98 I HN 0.137 nan 8.210 nan 0.000 0.414 99 Q N 0.453 120.285 119.800 0.054 0.000 2.020 99 Q HA -0.274 4.066 4.340 0.000 0.000 0.202 99 Q C 2.260 178.295 176.000 0.058 0.000 0.982 99 Q CA 1.621 57.495 55.803 0.119 0.000 0.838 99 Q CB -0.229 28.639 28.738 0.216 0.000 0.899 99 Q HN 0.378 nan 8.270 nan 0.000 0.423 100 K N 0.288 120.552 120.400 -0.227 0.000 2.057 100 K HA -0.101 4.219 4.320 0.000 0.000 0.206 100 K C 2.218 178.786 176.600 -0.054 0.000 1.050 100 K CA 1.349 57.493 56.287 -0.239 0.000 0.935 100 K CB 0.085 32.245 32.500 -0.566 0.000 0.715 100 K HN 0.029 nan 8.250 nan 0.000 0.439 101 S N 1.370 117.046 115.700 -0.041 0.000 2.356 101 S HA -0.084 4.386 4.470 0.000 0.000 0.223 101 S C 1.880 176.484 174.600 0.007 0.000 1.032 101 S CA 1.070 59.273 58.200 0.005 0.000 1.005 101 S CB -0.187 63.031 63.200 0.031 0.000 0.867 101 S HN 0.253 nan 8.310 nan 0.000 0.449 102 L N -0.356 120.863 121.223 -0.007 0.000 2.056 102 L HA -0.053 4.287 4.340 0.000 0.000 0.207 102 L C 2.143 178.944 176.870 -0.115 0.000 1.078 102 L CA 1.306 56.091 54.840 -0.092 0.000 0.749 102 L CB -0.527 41.439 42.059 -0.154 0.000 0.901 102 L HN 0.260 nan 8.230 nan 0.000 0.433 103 F N -0.034 119.877 119.950 -0.064 0.000 2.234 103 F HA -0.167 4.360 4.527 0.000 0.000 0.299 103 F C 2.580 178.368 175.800 -0.020 0.000 1.087 103 F CA 0.960 58.929 58.000 -0.051 0.000 1.340 103 F CB -0.272 38.666 39.000 -0.104 0.000 1.031 103 F HN 0.015 nan 8.300 nan 0.000 0.500 104 A N -0.099 122.803 122.820 0.137 0.000 1.930 104 A HA -0.077 4.243 4.320 0.000 0.000 0.217 104 A C 2.344 179.966 177.584 0.064 0.000 1.175 104 A CA 1.540 53.627 52.037 0.084 0.000 0.627 104 A CB -1.166 17.863 19.000 0.047 0.000 0.815 104 A HN 0.304 nan 8.150 nan 0.000 0.443 105 A N -0.294 122.545 122.820 0.033 0.000 1.930 105 A HA 0.004 4.325 4.320 0.000 0.000 0.217 105 A C 2.082 179.680 177.584 0.024 0.000 1.175 105 A CA 1.395 53.436 52.037 0.006 0.000 0.627 105 A CB -0.548 18.429 19.000 -0.038 0.000 0.815 105 A HN 0.462 nan 8.150 nan 0.000 0.443 106 L N -0.001 121.255 121.223 0.054 0.000 2.291 106 L HA -0.134 4.206 4.340 0.000 0.000 0.214 106 L C 2.401 179.455 176.870 0.307 0.000 1.120 106 L CA 0.993 55.922 54.840 0.147 0.000 0.799 106 L CB -0.529 41.669 42.059 0.232 0.000 0.925 106 L HN 0.566 nan 8.230 nan 0.000 0.446 107 N N 0.159 118.992 118.700 0.221 0.000 2.364 107 N HA -0.188 4.552 4.740 0.000 0.000 0.183 107 N C 0.789 176.396 175.510 0.161 0.000 1.022 107 N CA 1.131 54.294 53.050 0.187 0.000 0.883 107 N CB 0.182 38.733 38.487 0.106 0.000 0.965 107 N HN 0.370 nan 8.380 nan 0.000 0.438 108 D N 0.224 120.695 120.400 0.118 0.000 2.360 108 D HA 0.131 4.771 4.640 0.000 0.000 0.210 108 D C 0.197 176.532 176.300 0.058 0.000 1.047 108 D CA -0.004 54.041 54.000 0.076 0.000 0.854 108 D CB 0.970 41.794 40.800 0.039 0.000 0.936 108 D HN 0.258 nan 8.370 nan 0.000 0.514 109 L N 2.535 123.795 121.223 0.062 0.000 2.312 109 L HA 0.229 4.569 4.340 0.000 0.000 0.281 109 L C -1.884 174.969 176.870 -0.027 0.000 1.070 109 L CA -1.654 53.167 54.840 -0.031 0.000 0.805 109 L CB 1.775 43.758 42.059 -0.127 0.000 1.174 109 L HN -0.271 nan 8.230 nan 0.000 0.434 110 P HA 0.049 nan 4.420 nan 0.000 0.231 110 P C -0.275 176.942 177.300 -0.138 0.000 1.756 110 P CA -0.112 62.965 63.100 -0.038 0.000 0.990 110 P CB -0.257 31.431 31.700 -0.019 0.000 1.973 111 V N 2.652 122.364 119.914 -0.337 0.000 2.655 111 V HA 0.069 4.190 4.120 0.000 0.000 0.300 111 V C 0.948 176.935 176.094 -0.177 0.000 1.044 111 V CA 0.450 62.412 62.300 -0.562 0.000 1.095 111 V CB 0.316 31.210 31.823 -1.548 0.000 0.952 111 V HN 0.250 nan 8.190 nan 0.000 0.485 112 K N 2.221 122.722 120.400 0.169 0.000 2.352 112 K HA 0.477 4.797 4.320 0.000 0.000 0.240 112 K C 1.165 177.771 176.600 0.011 0.000 1.017 112 K CA -0.773 55.571 56.287 0.095 0.000 0.851 112 K CB 1.158 33.673 32.500 0.025 0.000 1.261 112 K HN 0.560 nan 8.250 nan 0.000 0.451 113 T N 1.690 116.249 114.554 0.008 0.000 2.699 113 T HA -0.170 4.181 4.350 0.000 0.000 0.268 113 T C 1.488 176.141 174.700 -0.078 0.000 1.036 113 T CA 1.944 64.045 62.100 0.003 0.000 1.147 113 T CB -0.014 68.864 68.868 0.017 0.000 0.862 113 T HN 0.607 nan 8.240 nan 0.000 0.446 114 E N 1.310 121.391 120.200 -0.198 0.000 2.110 114 E HA -0.227 4.124 4.350 0.000 0.000 0.193 114 E C 1.783 178.230 176.600 -0.255 0.000 0.988 114 E CA 1.325 57.575 56.400 -0.251 0.000 0.804 114 E CB -0.663 28.842 29.700 -0.324 0.000 0.745 114 E HN 0.653 nan 8.360 nan 0.000 0.458 115 H N 1.266 120.280 119.070 -0.092 0.000 2.357 115 H HA 0.050 4.606 4.556 0.000 0.000 0.301 115 H C 2.567 177.821 175.328 -0.124 0.000 1.082 115 H CA 1.142 57.113 56.048 -0.129 0.000 1.342 115 H CB -0.268 29.375 29.762 -0.198 0.000 1.389 115 H HN 0.158 nan 8.280 nan 0.000 0.511 116 L N 0.702 121.926 121.223 0.002 0.000 2.042 116 L HA -0.183 4.157 4.340 0.000 0.000 0.210 116 L C 2.565 179.443 176.870 0.013 0.000 1.076 116 L CA 1.133 55.976 54.840 0.006 0.000 0.749 116 L CB -0.293 41.804 42.059 0.064 0.000 0.893 116 L HN 0.103 nan 8.230 nan 0.000 0.432 117 K N 0.114 120.513 120.400 -0.002 0.000 2.025 117 K HA -0.194 4.126 4.320 0.000 0.000 0.207 117 K C 1.960 178.555 176.600 -0.008 0.000 1.049 117 K CA 1.338 57.624 56.287 -0.002 0.000 0.933 117 K CB -0.242 32.248 32.500 -0.017 0.000 0.714 117 K HN 0.388 nan 8.250 nan 0.000 0.438 118 E N 0.960 121.148 120.200 -0.019 0.000 2.208 118 E HA -0.103 4.247 4.350 0.000 0.000 0.193 118 E C 1.519 178.109 176.600 -0.016 0.000 0.988 118 E CA 1.190 57.579 56.400 -0.018 0.000 0.828 118 E CB 0.215 29.902 29.700 -0.021 0.000 0.763 118 E HN 0.245 nan 8.360 nan 0.000 0.478 119 S N -1.371 114.318 115.700 -0.017 0.000 2.503 119 S HA 0.207 4.677 4.470 0.000 0.000 0.217 119 S C 1.644 176.234 174.600 -0.017 0.000 0.999 119 S CA 0.490 58.672 58.200 -0.030 0.000 0.914 119 S CB 0.530 63.696 63.200 -0.057 0.000 0.782 119 S HN 0.445 nan 8.310 nan 0.000 0.520 120 G N 1.167 109.967 108.800 0.001 0.000 2.189 120 G HA2 -0.294 3.666 3.960 0.000 0.000 0.267 120 G HA3 -0.294 3.666 3.960 0.000 0.000 0.267 120 G C 0.553 175.476 174.900 0.037 0.000 0.975 120 G CA 0.528 45.639 45.100 0.020 0.000 0.644 120 G HN 0.605 nan 8.290 nan 0.000 0.537 121 L N 1.357 122.593 121.223 0.022 0.000 2.131 121 L HA 0.264 4.605 4.340 0.000 0.000 0.210 121 L C 2.686 179.631 176.870 0.125 0.000 1.092 121 L CA 3.010 57.875 54.840 0.041 0.000 0.759 121 L CB -0.888 41.153 42.059 -0.030 0.000 0.903 121 L HN 0.316 nan 8.230 nan 0.000 0.435 122 G N 0.233 109.108 108.800 0.125 0.000 2.459 122 G HA2 -0.319 3.641 3.960 0.000 0.000 0.217 122 G HA3 -0.319 3.641 3.960 0.000 0.000 0.217 122 G C 1.593 176.603 174.900 0.183 0.000 1.183 122 G CA 0.915 46.122 45.100 0.179 0.000 0.776 122 G HN 0.571 nan 8.290 nan 0.000 0.552 123 R N 0.071 120.658 120.500 0.145 0.000 2.148 123 R HA 0.088 4.428 4.340 0.000 0.000 0.227 123 R C 2.214 178.646 176.300 0.220 0.000 1.103 123 R CA 1.195 57.390 56.100 0.159 0.000 0.983 123 R CB -0.734 29.635 30.300 0.114 0.000 0.874 123 R HN 0.283 nan 8.270 nan 0.000 0.451 124 V N 1.446 121.491 119.914 0.217 0.000 2.379 124 V HA -0.158 3.962 4.120 0.000 0.000 0.245 124 V C 2.503 178.898 176.094 0.501 0.000 1.044 124 V CA 1.297 63.783 62.300 0.309 0.000 1.036 124 V CB -0.054 31.894 31.823 0.208 0.000 0.664 124 V HN 0.121 nan 8.190 nan 0.000 0.453 125 V N -0.047 120.098 119.914 0.385 0.000 2.427 125 V HA -0.239 3.881 4.120 0.000 0.000 0.248 125 V C 2.191 178.517 176.094 0.386 0.000 1.051 125 V CA 1.977 64.540 62.300 0.438 0.000 1.048 125 V CB -0.492 31.575 31.823 0.406 0.000 0.666 125 V HN 0.438 nan 8.190 nan 0.000 0.456 126 I N -0.541 120.210 120.570 0.302 0.000 2.163 126 I HA -0.294 3.876 4.170 0.000 0.000 0.243 126 I C 2.334 178.596 176.117 0.241 0.000 1.085 126 I CA 2.046 63.479 61.300 0.222 0.000 1.347 126 I CB -0.443 37.662 38.000 0.175 0.000 1.044 126 I HN 0.357 nan 8.210 nan 0.000 0.408 127 F N 0.861 120.920 119.950 0.182 0.000 2.161 127 F HA -0.310 4.217 4.527 0.000 0.000 0.300 127 F C 2.242 178.106 175.800 0.107 0.000 1.089 127 F CA 1.664 59.739 58.000 0.126 0.000 1.282 127 F CB -0.456 38.617 39.000 0.121 0.000 1.010 127 F HN -0.011 nan 8.300 nan 0.000 0.485 128 Y N 0.757 121.168 120.300 0.184 0.000 2.333 128 Y HA -0.198 4.352 4.550 0.000 0.000 0.290 128 Y C 2.880 178.721 175.900 -0.099 0.000 1.144 128 Y CA 1.864 60.000 58.100 0.059 0.000 1.228 128 Y CB -1.031 37.559 38.460 0.217 0.000 0.985 128 Y HN 0.251 nan 8.280 nan 0.000 0.542 129 T N -2.820 111.774 114.554 0.066 0.000 2.995 129 T HA -0.099 4.252 4.350 0.000 0.000 0.269 129 T C 1.572 176.220 174.700 -0.086 0.000 1.091 129 T CA 1.331 63.420 62.100 -0.018 0.000 1.128 129 T CB -0.052 68.817 68.868 0.002 0.000 0.891 129 T HN 0.267 nan 8.240 nan 0.000 0.492 130 K N 0.761 121.062 120.400 -0.165 0.000 2.350 130 K HA 0.265 4.585 4.320 0.000 0.000 0.196 130 K C 1.099 177.513 176.600 -0.309 0.000 1.084 130 K CA 0.078 56.242 56.287 -0.204 0.000 0.967 130 K CB 0.459 32.853 32.500 -0.177 0.000 0.950 130 K HN 0.278 nan 8.250 nan 0.000 0.512 131 S N 1.649 117.014 115.700 -0.558 0.000 2.537 131 S HA 0.009 4.480 4.470 0.000 0.000 0.286 131 S C 0.959 175.384 174.600 -0.292 0.000 1.299 131 S CA -0.328 57.521 58.200 -0.584 0.000 1.067 131 S CB 0.569 63.167 63.200 -1.002 0.000 0.864 131 S HN 0.033 nan 8.310 nan 0.000 0.494 132 K N 4.169 124.457 120.400 -0.187 0.000 2.442 132 K HA 0.004 4.324 4.320 0.000 0.000 0.198 132 K C 1.540 178.091 176.600 -0.082 0.000 1.042 132 K CA 0.893 57.116 56.287 -0.107 0.000 0.958 132 K CB -0.183 32.275 32.500 -0.069 0.000 0.766 132 K HN 0.657 nan 8.250 nan 0.000 0.474 133 R N 0.517 120.961 120.500 -0.094 0.000 2.297 133 R HA 0.099 4.439 4.340 0.000 0.000 0.197 133 R C 0.241 176.528 176.300 -0.021 0.000 0.943 133 R CA 0.036 56.112 56.100 -0.039 0.000 1.038 133 R CB 0.300 30.595 30.300 -0.009 0.000 0.957 133 R HN -0.129 nan 8.270 nan 0.000 0.484 134 V N 2.445 122.324 119.914 -0.058 0.000 2.481 134 V HA 0.074 4.194 4.120 0.000 0.000 0.286 134 V C 0.433 176.553 176.094 0.043 0.000 1.042 134 V CA -0.727 61.578 62.300 0.008 0.000 0.928 134 V CB 1.761 33.559 31.823 -0.042 0.000 0.986 134 V HN 0.062 nan 8.190 nan 0.000 0.462 135 E N 2.489 122.763 120.200 0.123 0.000 2.414 135 E HA 0.128 4.478 4.350 0.000 0.000 0.263 135 E C 1.193 177.833 176.600 0.066 0.000 1.000 135 E CA 0.482 56.945 56.400 0.105 0.000 0.914 135 E CB 1.183 31.016 29.700 0.221 0.000 0.948 135 E HN 0.757 nan 8.360 nan 0.000 0.444 136 A N 4.007 126.841 122.820 0.025 0.000 1.948 136 A HA -0.302 4.019 4.320 0.000 0.000 0.220 136 A C 1.967 179.548 177.584 -0.004 0.000 1.177 136 A CA 2.186 54.222 52.037 -0.002 0.000 0.636 136 A CB -0.519 18.474 19.000 -0.011 0.000 0.815 136 A HN 0.745 nan 8.150 nan 0.000 0.449 137 Q N -0.410 119.406 119.800 0.027 0.000 2.170 137 Q HA -0.091 4.249 4.340 0.000 0.000 0.203 137 Q C 1.864 177.838 176.000 -0.042 0.000 0.976 137 Q CA 1.674 57.483 55.803 0.011 0.000 0.858 137 Q CB -0.445 28.328 28.738 0.057 0.000 0.907 137 Q HN 0.621 nan 8.270 nan 0.000 0.433 138 L N 0.398 121.600 121.223 -0.035 0.000 2.209 138 L HA 0.057 4.397 4.340 0.000 0.000 0.207 138 L C 2.684 179.393 176.870 -0.269 0.000 1.094 138 L CA 0.593 55.314 54.840 -0.197 0.000 0.790 138 L CB -0.512 41.477 42.059 -0.117 0.000 0.932 138 L HN 0.315 nan 8.230 nan 0.000 0.447 139 A N 0.079 122.832 122.820 -0.112 0.000 1.902 139 A HA -0.160 4.160 4.320 0.000 0.000 0.217 139 A C 2.354 179.864 177.584 -0.124 0.000 1.181 139 A CA 1.221 53.202 52.037 -0.093 0.000 0.623 139 A CB -0.295 18.672 19.000 -0.056 0.000 0.818 139 A HN 0.219 nan 8.150 nan 0.000 0.443 140 R N -0.925 119.507 120.500 -0.113 0.000 2.090 140 R HA -0.019 4.322 4.340 0.000 0.000 0.228 140 R C 2.032 178.246 176.300 -0.143 0.000 1.110 140 R CA 1.181 57.219 56.100 -0.105 0.000 0.973 140 R CB -1.337 28.919 30.300 -0.073 0.000 0.869 140 R HN 0.548 nan 8.270 nan 0.000 0.440 141 L N 0.973 122.083 121.223 -0.189 0.000 2.046 141 L HA -0.025 4.315 4.340 0.000 0.000 0.208 141 L C 2.118 178.816 176.870 -0.287 0.000 1.077 141 L CA 2.007 56.713 54.840 -0.222 0.000 0.747 141 L CB -0.782 41.141 42.059 -0.227 0.000 0.896 141 L HN 0.130 nan 8.230 nan 0.000 0.432 142 A N -0.667 121.923 122.820 -0.382 0.000 1.902 142 A HA -0.264 4.056 4.320 0.000 0.000 0.217 142 A C 2.347 179.836 177.584 -0.159 0.000 1.181 142 A CA 1.758 53.634 52.037 -0.267 0.000 0.623 142 A CB -0.756 18.114 19.000 -0.215 0.000 0.818 142 A HN 0.665 nan 8.150 nan 0.000 0.443 143 E N -0.013 120.106 120.200 -0.136 0.000 2.106 143 E HA -0.235 4.116 4.350 0.000 0.000 0.192 143 E C 2.077 178.595 176.600 -0.137 0.000 0.984 143 E CA 1.406 57.745 56.400 -0.102 0.000 0.806 143 E CB -0.181 29.474 29.700 -0.076 0.000 0.750 143 E HN 0.622 nan 8.360 nan 0.000 0.458 144 K N 0.571 120.872 120.400 -0.165 0.000 2.057 144 K HA -0.143 4.177 4.320 0.000 0.000 0.207 144 K C 2.291 178.713 176.600 -0.296 0.000 1.049 144 K CA 1.139 57.317 56.287 -0.181 0.000 0.931 144 K CB -0.085 32.321 32.500 -0.156 0.000 0.714 144 K HN 0.213 nan 8.250 nan 0.000 0.440 145 L N 0.562 121.518 121.223 -0.445 0.000 2.072 145 L HA -0.152 4.188 4.340 0.000 0.000 0.205 145 L C 2.569 178.868 176.870 -0.953 0.000 1.079 145 L CA 0.512 54.784 54.840 -0.947 0.000 0.752 145 L CB -0.323 40.985 42.059 -1.252 0.000 0.906 145 L HN 0.205 nan 8.230 nan 0.000 0.436 146 I N 0.159 120.447 120.570 -0.471 0.000 2.226 146 I HA -0.274 3.896 4.170 0.000 0.000 0.245 146 I C 2.576 178.661 176.117 -0.054 0.000 1.100 146 I CA 1.497 62.720 61.300 -0.129 0.000 1.374 146 I CB -0.258 37.754 38.000 0.019 0.000 1.057 146 I HN 0.151 nan 8.210 nan 0.000 0.413 147 A N -0.372 122.389 122.820 -0.098 0.000 1.908 147 A HA -0.298 4.023 4.320 0.000 0.000 0.218 147 A C 2.386 179.950 177.584 -0.034 0.000 1.181 147 A CA 2.091 54.100 52.037 -0.047 0.000 0.627 147 A CB -0.863 18.102 19.000 -0.059 0.000 0.818 147 A HN 0.607 nan 8.150 nan 0.000 0.445 148 E N -1.357 118.777 120.200 -0.110 0.000 2.047 148 E HA -0.202 4.148 4.350 0.000 0.000 0.191 148 E C 1.789 178.457 176.600 0.113 0.000 0.987 148 E CA 1.239 57.609 56.400 -0.050 0.000 0.799 148 E CB -0.215 29.395 29.700 -0.151 0.000 0.752 148 E HN 0.761 nan 8.360 nan 0.000 0.449 149 W N 0.882 122.204 121.300 0.037 0.000 2.402 149 W HA -0.046 4.614 4.660 0.000 0.000 0.286 149 W C 2.148 178.690 176.519 0.038 0.000 1.221 149 W CA 1.698 59.069 57.345 0.043 0.000 1.257 149 W CB -0.907 28.584 29.460 0.052 0.000 1.120 149 W HN 0.228 nan 8.180 nan 0.000 0.551 150 T N -0.992 113.708 114.554 0.243 0.000 3.206 150 T HA 0.157 4.507 4.350 0.000 0.000 0.253 150 T C 0.764 175.520 174.700 0.094 0.000 1.042 150 T CA -0.568 61.620 62.100 0.147 0.000 0.931 150 T CB -0.337 68.603 68.868 0.121 0.000 1.029 150 T HN 0.116 nan 8.240 nan 0.000 0.564 151 R N 0.893 121.449 120.500 0.093 0.000 2.537 151 R HA 0.233 4.573 4.340 0.000 0.000 0.280 151 R C -1.930 174.400 176.300 0.051 0.000 1.058 151 R CA -1.121 55.015 56.100 0.060 0.000 1.057 151 R CB -0.407 29.927 30.300 0.055 0.000 0.973 151 R HN -0.043 nan 8.270 nan 0.000 0.438 152 P HA -0.169 nan 4.420 nan 0.000 0.219 152 P C 0.083 177.400 177.300 0.028 0.000 1.151 152 P CA 1.599 64.716 63.100 0.029 0.000 0.850 152 P CB -0.116 31.597 31.700 0.022 0.000 0.784 153 I N -3.674 116.915 120.570 0.032 0.000 5.661 153 I HA -0.200 3.970 4.170 0.000 0.000 0.126 153 I C 0.920 177.051 176.117 0.023 0.000 1.815 153 I CA -0.203 61.115 61.300 0.031 0.000 2.037 153 I CB -2.369 35.649 38.000 0.029 0.000 3.373 153 I HN 0.065 nan 8.210 nan 0.000 0.169 154 I N 0.000 120.582 120.570 0.021 0.000 2.984 154 I HA 0.000 4.170 4.170 0.000 0.000 0.288 154 I CA 0.000 61.309 61.300 0.016 0.000 1.566 154 I CB 0.000 38.009 38.000 0.014 0.000 1.214 154 I HN 0.000 nan 8.210 nan 0.000 0.494